smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NC[C@H]1OC[C@@H]2C[NH2+]CC[C@@H]21)c1cnccn1 ZINC000096056218 185077960 /nfs/dbraw/zinc/07/79/60/185077960.db2.gz NUNIKULJKHULEK-JBLDHEPKSA-N 1 0 262.313 -0.169 40 0 CBABRO O=C(NC[C@@H]1C[NH2+]Cc2nccn2C1)c1ccnnc1 ZINC000096059201 185079533 /nfs/dbraw/zinc/07/95/33/185079533.db2.gz KFKQPXBPDSXRQK-JTQLQIEISA-N 1 0 272.312 -0.178 40 0 CBABRO CCS(=O)(=O)N1C[C@H]2CN(C(=O)C[NH+](C)C)C[C@@H]2C1 ZINC000096080800 185090913 /nfs/dbraw/zinc/09/09/13/185090913.db2.gz GKTHWSNPWFEDFR-GHMZBOCLSA-N 1 0 289.401 -0.712 40 0 CBABRO Cc1noc([C@]23COC[C@H]2CN(C(=O)C[NH+](C)C)C3)n1 ZINC000096110051 185099815 /nfs/dbraw/zinc/09/98/15/185099815.db2.gz ZQDPEZDMOPECLH-ZWNOBZJWSA-N 1 0 280.328 -0.334 40 0 CBABRO COCc1cc(=O)n(C)c(N2CCC([NH3+])CC2)n1 ZINC000096516809 136521040 /nfs/dbraw/zinc/52/10/40/136521040.db2.gz IONSGYCMMOUKDQ-UHFFFAOYSA-N 1 0 252.318 -0.146 40 0 CBABRO CC[N@H+](CCO)C[C@H](O)Cn1cnc2ncnc(N)c21 ZINC000001588049 351303860 /nfs/dbraw/zinc/30/38/60/351303860.db2.gz UYWLTMGPJJSCLX-VIFPVBQESA-N 1 0 280.332 -0.916 40 0 CBABRO CC(=O)c1ccc(OC[C@H](O)C[NH+](CCO)CCO)cc1 ZINC000002684789 351310565 /nfs/dbraw/zinc/31/05/65/351310565.db2.gz NFGXLANQDINFQD-CQSZACIVSA-N 1 0 297.351 -0.085 40 0 CBABRO C[C@@H]1CCC[C@H]1OC[C@H](O)C[NH+](CCO)CCO ZINC000010434853 351327714 /nfs/dbraw/zinc/32/77/14/351327714.db2.gz LGOCJTZJSNPYME-JHJVBQTASA-N 1 0 261.362 -0.161 40 0 CBABRO COc1cc(OC)nc(NC(=O)CN2CC[NH2+]CC2)n1 ZINC000023292123 351359349 /nfs/dbraw/zinc/35/93/49/351359349.db2.gz KJAQOGKHBNFPDW-UHFFFAOYSA-N 1 0 281.316 -0.663 40 0 CBABRO COC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)[C@@H](C)N(C)[C@@H]1C ZINC000105214519 351791612 /nfs/dbraw/zinc/79/16/12/351791612.db2.gz WLQFHSNVPVXSLV-BGZDPUMWSA-N 1 0 257.286 -0.144 40 0 CBABRO CN(CC(=O)NCC[NH+](C)C)S(=O)(=O)c1ccccc1 ZINC000123875230 187112554 /nfs/dbraw/zinc/11/25/54/187112554.db2.gz JPZNJPRZFGFIPO-UHFFFAOYSA-N 1 0 299.396 -0.015 40 0 CBABRO COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2([NH3+])CO)cc1 ZINC000218074364 352235042 /nfs/dbraw/zinc/23/50/42/352235042.db2.gz KSEYSJHBMBXCDU-GRYCIOLGSA-N 1 0 271.338 -0.105 40 0 CBABRO O=C(NC[C@@H]1CC[C@@H]2[NH2+]CCO[C@@H]12)c1cnccn1 ZINC000247524988 352347542 /nfs/dbraw/zinc/34/75/42/352347542.db2.gz YXTUSBFUPBNILY-NHCYSSNCSA-N 1 0 262.313 -0.027 40 0 CBABRO CC(=O)N1CC[N@H+](Cc2c[nH]c(=O)[nH]c2=O)C[C@H](CO)C1 ZINC000257220981 352385134 /nfs/dbraw/zinc/38/51/34/352385134.db2.gz DNBAGWYVBGAMJL-JTQLQIEISA-N 1 0 296.327 -0.840 40 0 CBABRO O=C(CN1CCCC1=O)N1CC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000257330907 352385971 /nfs/dbraw/zinc/38/59/71/352385971.db2.gz XQNRULVOOSPZLX-OAHLLOKOSA-N 1 0 295.383 -0.332 40 0 CBABRO Nc1nc2c(ncn2[C@@H]2CCC[C@@H]([NH3+])[C@H]2O)c(N)n1 ZINC000257275408 352386198 /nfs/dbraw/zinc/38/61/98/352386198.db2.gz NPHIBFFHSZVKHQ-ATRFCDNQSA-N 1 0 263.305 -0.596 40 0 CBABRO O=C(C[NH2+]C[C@@H]1COC[C@@H](O)[C@H]1O)NCc1ccccc1 ZINC000585286601 355047918 /nfs/dbraw/zinc/04/79/18/355047918.db2.gz MVIUPTDNPVSVHT-NFAWXSAZSA-N 1 0 294.351 -0.739 40 0 CBABRO C[NH2+]C[C@]1(O)CN(C(=O)CCc2ccccc2)C[C@H]1O ZINC000585290762 355047944 /nfs/dbraw/zinc/04/79/44/355047944.db2.gz DTSFYHZCMDVLDW-HIFRSBDPSA-N 1 0 278.352 -0.227 40 0 CBABRO CCCNC(=O)C[C@H]1C[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]2O1 ZINC000604381222 355724094 /nfs/dbraw/zinc/72/40/94/355724094.db2.gz FUWRVMRQXYBWHG-WXRNXJFHSA-N 1 0 258.318 -0.853 40 0 biogenic,in-vitro CBABRO C[N@@H+]1C[C@@H]2COCCN2C2(CN(C3COC3)C2)C1 ZINC000604381903 355725006 /nfs/dbraw/zinc/72/50/06/355725006.db2.gz URGKGYWVSRCPGY-LLVKDONJSA-N 1 0 253.346 -0.914 40 0 biogenic,in-vitro CBABRO C[NH+](C)C[C@]1(O)CCN(C(=O)Cc2cnc[nH]2)C1 ZINC000205685819 372864810 /nfs/dbraw/zinc/86/48/10/372864810.db2.gz DURRQKOSCKEPAO-GFCCVEGCSA-N 1 0 252.318 -0.523 40 0 CBABRO C[NH+](C)C[C@@]1(O)CCN(C(=O)Cn2cccn2)C1 ZINC000205682021 372864983 /nfs/dbraw/zinc/86/49/83/372864983.db2.gz RUSQCOQLADVVHX-LBPRGKRZSA-N 1 0 252.318 -0.592 40 0 CBABRO [NH3+]CC(=O)N1CCOC[C@@H](Cc2ncccn2)C1 ZINC000257287176 372903302 /nfs/dbraw/zinc/90/33/02/372903302.db2.gz POVLQADVMJDODT-JTQLQIEISA-N 1 0 250.302 -0.547 40 0 CBABRO O[C@@H]1C[C@H]2CN(Cc3cccnc3)CC3(C[NH2+]C3)N2C1 ZINC000514289892 373755563 /nfs/dbraw/zinc/75/55/63/373755563.db2.gz PPYGGMMDFCTJMR-UONOGXRCSA-N 1 0 274.368 -0.326 40 0 biogenic,in-vitro CBABRO CC(C)C[N@@H+]1C[C@H]2C[C@@H](O)CN2C2(CN(CCCO)C2)C1 ZINC000514290304 373755964 /nfs/dbraw/zinc/75/59/64/373755964.db2.gz WUJMLKYJYOZQAX-HUUCEWRRSA-N 1 0 297.443 -0.170 40 0 biogenic,in-vitro CBABRO CS(=O)(=O)N1CCO[C@@H](c2cccc(CC[NH3+])n2)C1 ZINC000257197733 190009880 /nfs/dbraw/zinc/00/98/80/190009880.db2.gz HUSHXQGOJSHJLD-GFCCVEGCSA-N 1 0 285.369 -0.084 40 0 CBABRO O=C(N[C@@H]1C[N@@H+](CC2CCOCC2)C[C@H]1O)c1ccn[nH]1 ZINC000257223186 190014582 /nfs/dbraw/zinc/01/45/82/190014582.db2.gz DWHLPAGEMCUHEO-CHWSQXEVSA-N 1 0 294.355 -0.389 40 0 CBABRO Cc1ccnn1CCC(=O)N1CC[N@@H+](C)C[C@H](C(N)=O)C1 ZINC000257285403 190026799 /nfs/dbraw/zinc/02/67/99/190026799.db2.gz PGYGLMPGNFWTCU-LBPRGKRZSA-N 1 0 293.371 -0.543 40 0 CBABRO C[NH+](C)C[C@]1(O)CCN(C(=O)c2cnn3cccnc23)C1 ZINC000257311521 190031647 /nfs/dbraw/zinc/03/16/47/190031647.db2.gz UJWWQRMQIGDBOM-CQSZACIVSA-N 1 0 289.339 -0.132 40 0 CBABRO Cn1cnnc1C1(C)CC[NH+]([C@@H]2COC[C@@H]2O)CC1 ZINC000257293716 190028233 /nfs/dbraw/zinc/02/82/33/190028233.db2.gz QQVXIEOEQIMNRW-MNOVXSKESA-N 1 0 266.345 -0.072 40 0 CBABRO C[NH2+][C@H]1CC[C@@](O)(Cn2cnc3c2ncnc3N)[C@H](O)C1 ZINC000257300635 190029114 /nfs/dbraw/zinc/02/91/14/190029114.db2.gz RVDGBSBNYFQHKG-IGJMFERPSA-N 1 0 292.343 -0.728 40 0 CBABRO CN(C[C@]1(O)CCN(c2ncccn2)C1)C(=O)C[NH+](C)C ZINC000257302668 190030530 /nfs/dbraw/zinc/03/05/30/190030530.db2.gz SDUDRVNRPIPVEO-CQSZACIVSA-N 1 0 293.371 -0.562 40 0 CBABRO C[N@@H+]1CCN(CC(=O)N2CCCCC2)C[C@H](C(N)=O)C1 ZINC000257316769 190033053 /nfs/dbraw/zinc/03/30/53/190033053.db2.gz VGYLLGLEYMVTMZ-GFCCVEGCSA-N 1 0 282.388 -0.652 40 0 CBABRO Cc1cc2ncc(C(=O)[C@@H]3C[NH2+]CCO3)c(N)n2n1 ZINC000257322214 190033747 /nfs/dbraw/zinc/03/37/47/190033747.db2.gz WFAVTGMIWNPQFQ-VIFPVBQESA-N 1 0 261.285 -0.209 40 0 CBABRO Cc1nc(C)n(CCNC(=O)[C@@]2(C)C[NH2+]CCO2)n1 ZINC000257326715 190034801 /nfs/dbraw/zinc/03/48/01/190034801.db2.gz WYHQZKPTOQIFHC-GFCCVEGCSA-N 1 0 267.333 -0.610 40 0 CBABRO CN(C)C(=O)[C@@H]1CN(Cc2cncn2C)CC[N@H+](C)C1 ZINC000257342192 190036911 /nfs/dbraw/zinc/03/69/11/190036911.db2.gz ZNMMKYGISQOBRG-LBPRGKRZSA-N 1 0 279.388 -0.128 40 0 CBABRO C[N@@H+]1CCN(C(=O)Cn2cc(Cl)cn2)C[C@H](C(N)=O)C1 ZINC000257338860 190037032 /nfs/dbraw/zinc/03/70/32/190037032.db2.gz YZEXQNSOHLAYEM-SECBINFHSA-N 1 0 299.762 -0.588 40 0 CBABRO CNC(=O)[C@@H]1CN(C(=O)Cc2cccnc2)CC[N@H+](C)C1 ZINC000257342116 190037420 /nfs/dbraw/zinc/03/74/20/190037420.db2.gz ZNDLNTNQHOZQBE-ZDUSSCGKSA-N 1 0 290.367 -0.240 40 0 CBABRO CC[NH+](CC)[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000005807659 170142068 /nfs/dbraw/zinc/14/20/68/170142068.db2.gz DBHLCYAVHKWMOH-IJLUTSLNSA-N 1 0 297.355 -0.165 40 0 CBABRO CCCOC[C@@H](O)CNCC[NH2+]C[C@H](O)COCCC ZINC000022584251 171392637 /nfs/dbraw/zinc/39/26/37/171392637.db2.gz WOWNKDYHQPHOAE-KBPBESRZSA-N 1 0 292.420 -0.259 40 0 CBABRO CC[NH+]1CCN(CC(=O)N(CCOC)CCOC)CC1 ZINC000022585864 171393480 /nfs/dbraw/zinc/39/34/80/171393480.db2.gz SFWATOOLJVVAFG-UHFFFAOYSA-N 1 0 287.404 -0.255 40 0 CBABRO Cc1ncc(C(=O)N2CCOCC2)c(CC[NH3+])n1 ZINC000072353532 176374549 /nfs/dbraw/zinc/37/45/49/176374549.db2.gz IBIDTTDMJQILTM-UHFFFAOYSA-N 1 0 250.302 -0.241 40 0 CBABRO CN(C)C(=O)[C@H]1C[N@H+](C)CCN1Cc1nccn1C ZINC000072368047 176382865 /nfs/dbraw/zinc/38/28/65/176382865.db2.gz YRNJTVFUBPAAFN-LLVKDONJSA-N 1 0 265.361 -0.376 40 0 CBABRO CC(C)[NH2+][C@@H]1CO[C@H](CNC(=O)c2ccncc2)[C@H]1O ZINC000077265205 177246490 /nfs/dbraw/zinc/24/64/90/177246490.db2.gz CZDBXBFJVFJALS-UPJWGTAASA-N 1 0 279.340 -0.062 40 0 biogenic,in-vitro CBABRO CC(C)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000028631675 544417867 /nfs/dbraw/zinc/41/78/67/544417867.db2.gz KETVITBYSZOWFK-NWDGAFQWSA-N 1 0 279.340 -0.112 40 0 CBABRO CN(C)C(=O)CO[C@H]1COCC[N@@H+](C2CCOCC2)C1 ZINC000096296514 419476683 /nfs/dbraw/zinc/47/66/83/419476683.db2.gz NHDDDMQLUPQRRN-CYBMUJFWSA-N 1 0 286.372 -0.029 40 0 biogenic,in-vitro CBABRO O=C(NC[C@H]1OC[C@@H]([NH2+]C2CCC2)[C@@H]1O)N1CCOCC1 ZINC000096296125 419472967 /nfs/dbraw/zinc/47/29/67/419472967.db2.gz NRHXOWXKLVLCAM-UPJWGTAASA-N 1 0 299.371 -0.701 40 0 biogenic,in-vitro CBABRO CC[NH+](CC)C[C@@H]1OC[C@H](NC(=O)COC)[C@H]1O ZINC000514288544 420355801 /nfs/dbraw/zinc/35/58/01/420355801.db2.gz HWRRFEHIZQEASR-JBLDHEPKSA-N 1 0 260.334 -0.781 40 0 biogenic,in-vitro CBABRO CC[NH+](CC)C[C@@H]1OC[C@@H](NCc2nccn2C)[C@H]1O ZINC000514288613 420358076 /nfs/dbraw/zinc/35/80/76/420358076.db2.gz JCYRIFKNEZXBQQ-MBNYWOFBSA-N 1 0 282.388 -0.020 40 0 biogenic,in-vitro CBABRO C[NH2+]CC(=O)N(C)C[C@]1(O)CCN(c2ncccn2)C1 ZINC000257315017 277020146 /nfs/dbraw/zinc/02/01/46/277020146.db2.gz UZNXVTRCUQAYHR-CYBMUJFWSA-N 1 0 279.344 -0.904 40 0 CBABRO COC(=O)[C@H]1C(O)[C@@H](C(=O)OC)[C@H](C)[N@H+](C)[C@H]1C ZINC000031689328 277387168 /nfs/dbraw/zinc/38/71/68/277387168.db2.gz BMQASILGIDNWMH-PLJUCTGSSA-N 1 0 259.302 -0.352 40 0 in-vitro CBABRO CCN(CC)C(=O)C[N@@H+]1CC[C@H](O)[C@@H](NC(C)=O)CC1 ZINC000257234307 279069656 /nfs/dbraw/zinc/06/96/56/279069656.db2.gz GSYHTFHIOFQYSX-STQMWFEESA-N 1 0 285.388 -0.184 40 0 CBABRO CCN(CC)S(=O)(=O)N1CC[C@H](O)[C@@H]([NH+](C)C)CC1 ZINC000257235564 279139733 /nfs/dbraw/zinc/13/97/33/279139733.db2.gz GYJKIPFFFVBDAT-RYUDHWBXSA-N 1 0 293.433 -0.040 40 0 CBABRO O=C1NC2(CCCCC2)C(=O)N1CC[NH+](CCO)CCO ZINC000005063166 304662195 /nfs/dbraw/zinc/66/21/95/304662195.db2.gz GEPKEWHXKVWBGY-UHFFFAOYSA-N 1 0 299.371 -0.472 40 0 CBABRO C[N@@H+]1C[C@H](CO)CC12CN(C(=O)C1CC(O)C1)C2 ZINC000585093936 570251084 /nfs/dbraw/zinc/25/10/84/570251084.db2.gz QLWAHLXIGQWDCF-KPPDAEKUSA-N 1 0 254.330 -0.718 40 0 CBABRO Cn1cc(CN2CC3(C2)C[C@H](CO)C[N@@H+]3C)cn1 ZINC000585093849 570251096 /nfs/dbraw/zinc/25/10/96/570251096.db2.gz JMDSLGCZLRXWNK-NSHDSACASA-N 1 0 250.346 -0.082 40 0 CBABRO CC(C)[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cccn2)[C@H]1O ZINC000952844701 790933241 /nfs/dbraw/zinc/93/32/41/790933241.db2.gz GLSOQXCMGSTCJU-PZWNZHSQSA-N 1 0 253.302 -0.093 40 0 biogenic,in-vitro CBABRO CCCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2ccnc2)[C@H]1O ZINC000952844962 790934992 /nfs/dbraw/zinc/93/49/92/790934992.db2.gz WVCGMCXXESDLGM-PZWNZHSQSA-N 1 0 296.327 -0.382 40 0 biogenic,in-vitro CBABRO CO[C@@H]1C[NH2+]C[C@@H]1NC(=O)Cn1c2ccccc2oc1=O ZINC001548448184 923355597 /nfs/dbraw/zinc/35/55/97/923355597.db2.gz SIAFEHICGPEBHP-JOYOIKCWSA-N 1 0 291.307 -0.303 40 0 CBABRO COCc1cn(C[C@H]2OC[C@H](O)[C@H]2[NH2+]CC2CC2)nn1 ZINC001549159264 923562718 /nfs/dbraw/zinc/56/27/18/923562718.db2.gz ZQCWCMUYKUVUMV-YNEHKIRRSA-N 1 0 282.344 -0.448 40 0 CBABRO CCc1cc(=O)n2nc(N3CCC[C@H]([NH3+])C3)[nH]c2n1 ZINC000110755385 186321855 /nfs/dbraw/zinc/32/18/55/186321855.db2.gz MBJVDAIDEVSQKC-QMMMGPOBSA-N 1 0 262.317 -0.093 40 0 CBABRO Cn1c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2oc1=O ZINC000000814699 351301014 /nfs/dbraw/zinc/30/10/14/351301014.db2.gz SLMBOKARIWSUIF-UHFFFAOYSA-N 1 0 299.352 -0.029 40 0 CBABRO C[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O ZINC000001576273 351303845 /nfs/dbraw/zinc/30/38/45/351303845.db2.gz AYWFMKWBFAEGFI-GMSGAONNSA-N 1 0 251.286 -0.748 40 0 CBABRO COC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)[C@@H]2CC[C@H]1[N@H+]2C ZINC000033838221 351382941 /nfs/dbraw/zinc/38/29/41/351382941.db2.gz GFZRMTCBJHINDD-SPJNRGJMSA-N 1 0 255.270 -0.390 40 0 in-vitro CBABRO COC(=O)Cc1c(C)nc(N2CC[NH+](C)CC2)[nH]c1=O ZINC000013639750 351338174 /nfs/dbraw/zinc/33/81/74/351338174.db2.gz XRVWSBRNNNLCTD-UHFFFAOYSA-N 1 0 280.328 -0.454 40 0 CBABRO O=C(C[N@@H+]1CCC[C@H]1Cn1cccn1)N1CCNC1=O ZINC000019659246 351350599 /nfs/dbraw/zinc/35/05/99/351350599.db2.gz AQSPEFYPRPKASX-NSHDSACASA-N 1 0 277.328 -0.101 40 0 CBABRO CCn1nc2c(N3CCC([NH3+])CC3)nccn2c1=O ZINC000096530681 351775182 /nfs/dbraw/zinc/77/51/82/351775182.db2.gz PIAPPXIDQIWYEV-UHFFFAOYSA-N 1 0 262.317 -0.162 40 0 CBABRO Cn1cc(C[NH+]2CCC3(CC2)CNC(=O)CO3)cn1 ZINC000096201322 351772649 /nfs/dbraw/zinc/77/26/49/351772649.db2.gz QEIONBWFQIBACK-UHFFFAOYSA-N 1 0 264.329 -0.099 40 0 CBABRO O=C(NC[C@@H]1CC[C@@H]2[NH2+]CCO[C@H]12)c1ccnnc1 ZINC000096250364 351773829 /nfs/dbraw/zinc/77/38/29/351773829.db2.gz ZKNPCGIHNFWAOZ-ZMLRMANQSA-N 1 0 262.313 -0.027 40 0 CBABRO COC[C@@H]1C[N@H+](C)C[C@@]12CCN(S(=O)(=O)N(C)C)C2 ZINC000096220198 351773872 /nfs/dbraw/zinc/77/38/72/351773872.db2.gz FKODVNFWHBKPLQ-NWDGAFQWSA-N 1 0 291.417 -0.307 40 0 CBABRO COc1ncc(C[NH2+][C@@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218761439 352235729 /nfs/dbraw/zinc/23/57/29/352235729.db2.gz XMFRVXMRPWHRDC-JTQLQIEISA-N 1 0 277.284 -0.006 40 0 CBABRO CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)C[NH3+] ZINC000218584028 352235780 /nfs/dbraw/zinc/23/57/80/352235780.db2.gz XZENJZYTTXWSKX-VWYCJHECSA-N 1 0 258.318 -0.008 40 0 CBABRO Nc1ncc(C[NH2+][C@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218760639 352235935 /nfs/dbraw/zinc/23/59/35/352235935.db2.gz FXJLGKQHBSWUSF-SECBINFHSA-N 1 0 262.273 -0.433 40 0 CBABRO O=C(N[C@@H]1C[NH2+]C[C@@H]2CCCO[C@H]12)c1cnccn1 ZINC000306126148 352752584 /nfs/dbraw/zinc/75/25/84/352752584.db2.gz DOGFBUMUCGCMHP-UMNHJUIQSA-N 1 0 262.313 -0.027 40 0 CBABRO O=S1(=O)C[C@@H](O)[C@H](NCC[NH2+]Cc2ccccc2)C1 ZINC000575421497 354935552 /nfs/dbraw/zinc/93/55/52/354935552.db2.gz QUHZNQIXBQVUKV-CHWSQXEVSA-N 1 0 284.381 -0.476 40 0 CBABRO C[C@H]1C[N@@H+]2C[C@H](O)C[C@H]2CN1CC1(O)CCOCC1 ZINC000585285353 355047509 /nfs/dbraw/zinc/04/75/09/355047509.db2.gz XUEZZMVVYZWZPU-RWMBFGLXSA-N 1 0 270.373 -0.333 40 0 CBABRO C[NH+](C)C/C=C/C(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O ZINC000585290440 355047790 /nfs/dbraw/zinc/04/77/90/355047790.db2.gz WHVGQHDFIPOEEG-KAZNMXOESA-N 1 0 297.399 -0.556 40 0 CBABRO CNC(=O)CC[C@@]1(O)CCCN(C(=O)/C=C/C[NH+](C)C)C1 ZINC000585290125 355048085 /nfs/dbraw/zinc/04/80/85/355048085.db2.gz SOGSUPWHHSDDDB-DRDHIDPGSA-N 1 0 297.399 -0.016 40 0 CBABRO COCCc1nccc(C[C@H]2[C@H]([NH3+])C[C@@H](O)[C@@H]2CO)n1 ZINC000604382093 355725355 /nfs/dbraw/zinc/72/53/55/355725355.db2.gz DDGYFEPGAUYQDU-FDYHWXHSSA-N 1 0 281.356 -0.475 40 0 biogenic,in-vitro CBABRO O=C([O-])CCC[N@@H+]1CCCNCC[NH2+]CCCNCC1 ZINC000068604915 304048634 /nfs/dbraw/zinc/04/86/34/304048634.db2.gz OLKZGLOYQZSXOH-UHFFFAOYSA-N 1 0 286.420 -0.284 40 0 CBABRO CNC(=O)CO[C@@H]1CO[C@@]2(CC[N@H+](CC(C)(C)O)C2)C1 ZINC000096072292 283325383 /nfs/dbraw/zinc/32/53/83/283325383.db2.gz BFVHWGPEHRUTHX-FZMZJTMJSA-N 1 0 286.372 -0.247 40 0 CBABRO CNC(=O)CO[C@H]1CO[C@@]2(CC[N@H+](CC(C)(C)O)C2)C1 ZINC000107785309 372785358 /nfs/dbraw/zinc/78/53/58/372785358.db2.gz BFVHWGPEHRUTHX-RISCZKNCSA-N 1 0 286.372 -0.247 40 0 CBABRO C[C@]1(C(N)=O)CN(C(=O)C[NH+]2CCCC2)CCO1 ZINC000205686498 372865365 /nfs/dbraw/zinc/86/53/65/372865365.db2.gz IPXOLASWQWQZEE-GFCCVEGCSA-N 1 0 255.318 -0.815 40 0 CBABRO CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(N)C[NH3+] ZINC000252514802 372897552 /nfs/dbraw/zinc/89/75/52/372897552.db2.gz DXPIRRZIEDDFJH-GMTAPVOTSA-N 1 0 258.318 -0.008 40 0 CBABRO CS(=O)(=O)N1CCO[C@H](c2cccc(CC[NH3+])n2)C1 ZINC000257197734 190010071 /nfs/dbraw/zinc/01/00/71/190010071.db2.gz HUSHXQGOJSHJLD-LBPRGKRZSA-N 1 0 285.369 -0.084 40 0 CBABRO Cc1nc([C@@H]2COCCN2C(=O)C[NH+](C)C)cc(=O)[nH]1 ZINC000257220466 190014384 /nfs/dbraw/zinc/01/43/84/190014384.db2.gz DKXQLVPGXBDRMI-NSHDSACASA-N 1 0 280.328 -0.048 40 0 CBABRO CO[C@@H]1CC[C@@H](NC(=O)CN2CC[NH+](C(C)C)CC2)[C@H]1O ZINC000257236896 190017437 /nfs/dbraw/zinc/01/74/37/190017437.db2.gz HEGKACOFVIVYLN-UMVBOHGHSA-N 1 0 299.415 -0.333 40 0 CBABRO Cc1cc(C)n(CC(=O)N2C[C@@H](O)[C@H]([NH+](C)C)C2)n1 ZINC000257242953 190018374 /nfs/dbraw/zinc/01/83/74/190018374.db2.gz IEXBUFRCNJGSHY-VXGBXAGGSA-N 1 0 266.345 -0.367 40 0 CBABRO Cc1cnn(CC(=O)N2CC[C@@](O)(C[NH+](C)C)C2)c1 ZINC000257271802 190024074 /nfs/dbraw/zinc/02/40/74/190024074.db2.gz MZWAYUUNMXGRCV-CYBMUJFWSA-N 1 0 266.345 -0.283 40 0 CBABRO C[N@@H+]1CCN(C(=O)Cc2cccnc2)C[C@H](C(N)=O)C1 ZINC000257282519 190025988 /nfs/dbraw/zinc/02/59/88/190025988.db2.gz OUAOBVCMMVNSFM-GFCCVEGCSA-N 1 0 276.340 -0.500 40 0 CBABRO CN(C)C(=O)[C@@H]1CN(Cc2ncc[nH]2)CC[N@H+](C)C1 ZINC000257281751 190026340 /nfs/dbraw/zinc/02/63/40/190026340.db2.gz OQVURMCWOOCYEQ-NSHDSACASA-N 1 0 265.361 -0.139 40 0 CBABRO C[NH+](C)C[C@@]1(O)CCN(S(=O)(=O)N2CCCC2)C1 ZINC000257313724 190031701 /nfs/dbraw/zinc/03/17/01/190031701.db2.gz UTVDAIFYCNUBBG-NSHDSACASA-N 1 0 277.390 -0.675 40 0 CBABRO C[NH+](C)C[C@]1(O)CCN(S(=O)(=O)N2CCCC2)C1 ZINC000257313723 190032255 /nfs/dbraw/zinc/03/22/55/190032255.db2.gz UTVDAIFYCNUBBG-LLVKDONJSA-N 1 0 277.390 -0.675 40 0 CBABRO CNc1ncnc2c1ncn2[C@@H]1CC[C@@H]([NH3+])[C@@H](O)[C@@H]1O ZINC000257336597 190036547 /nfs/dbraw/zinc/03/65/47/190036547.db2.gz YPDYWNQKXQHQQZ-KHUVANEUSA-N 1 0 278.316 -0.748 40 0 CBABRO NC(=O)C[C@H]1CC[C@@H](C[NH3+])N1C(=O)CCN1CCCC1=O ZINC000257334891 190036561 /nfs/dbraw/zinc/03/65/61/190036561.db2.gz YHULPUFECUQIQZ-MNOVXSKESA-N 1 0 296.371 -0.807 40 0 CBABRO O=C1CO[C@]2(CN1c1cncnc1)C[NH2+]CCOC2 ZINC000096240246 284828702 /nfs/dbraw/zinc/82/87/02/284828702.db2.gz YBVPDXGPBRJUPC-LBPRGKRZSA-N 1 0 264.285 -0.802 40 0 CBABRO COC[C@H]1C[N@H+](C)C[C@@]12CCN(S(=O)(=O)N(C)C)C2 ZINC000096209767 256824282 /nfs/dbraw/zinc/82/42/82/256824282.db2.gz FKODVNFWHBKPLQ-VXGBXAGGSA-N 1 0 291.417 -0.307 40 0 CBABRO Cn1cc(N2C(=O)C[C@@H]3[C@H]2CCN3C(=O)C[NH+](C)C)cn1 ZINC000096245988 256831975 /nfs/dbraw/zinc/83/19/75/256831975.db2.gz PDJYMPAUIGXSKZ-VXGBXAGGSA-N 1 0 291.355 -0.312 40 0 CBABRO CC(C)[C@@](O)(C(=O)OCC1=CC[N@@H+]2CC[C@@H](O)[C@H]12)[C@@H](C)O ZINC000004916155 170040784 /nfs/dbraw/zinc/04/07/84/170040784.db2.gz SFVVQRJOGUKCEG-PBOSXPJTSA-N 1 0 299.367 -0.327 40 0 CBABRO O=C(NC[C@H]1OC[C@@H]([NH2+]CC2CC2)[C@@H]1O)C1CC1 ZINC000077263946 177246186 /nfs/dbraw/zinc/24/61/86/177246186.db2.gz HABWPBOATOIVIK-UTUOFQBUSA-N 1 0 254.330 -0.360 40 0 biogenic,in-vitro CBABRO O=C(NC[C@H]1OC[C@@H]([NH2+]C2CCOCC2)[C@@H]1O)C1CC1 ZINC000077263936 177246430 /nfs/dbraw/zinc/24/64/30/177246430.db2.gz MYINRFGPXSFQFB-UPJWGTAASA-N 1 0 284.356 -0.591 40 0 biogenic,in-vitro CBABRO CC(C)NC(=O)NC[C@H]1OC[C@@H]([NH2+]C(C)C)[C@@H]1O ZINC000077264837 177246480 /nfs/dbraw/zinc/24/64/80/177246480.db2.gz PYCFBYAPVLPXAR-MXWKQRLJSA-N 1 0 259.350 -0.180 40 0 biogenic,in-vitro CBABRO CS(=O)(=O)NC[C@H]1OC[C@@H]([NH2+]C2CCCCC2)[C@@H]1O ZINC000077264493 177246506 /nfs/dbraw/zinc/24/65/06/177246506.db2.gz YKQMRGWVRHHLPB-UTUOFQBUSA-N 1 0 292.401 -0.414 40 0 biogenic,in-vitro CBABRO Cn1cccc(S(=O)(=O)N2CCC[C@H]([NH3+])C2)c1=O ZINC000096516505 419472175 /nfs/dbraw/zinc/47/21/75/419472175.db2.gz JRJYNWVNFKWARC-VIFPVBQESA-N 1 0 271.342 -0.503 40 0 CBABRO CCCS(=O)(=O)N[C@H]1CO[C@@H](C[NH+](CC)CC)[C@@H]1O ZINC000514288934 420357594 /nfs/dbraw/zinc/35/75/94/420357594.db2.gz LLXQOSKXNCKPPE-SDDRHHMPSA-N 1 0 294.417 -0.214 40 0 biogenic,in-vitro CBABRO O=S(=O)(NCC[C@@H]1C[NH2+]Cc2ccnn21)C1CC1 ZINC000585111976 420477092 /nfs/dbraw/zinc/47/70/92/420477092.db2.gz GDNDMWMPBQZXKI-SNVBAGLBSA-N 1 0 270.358 -0.001 40 0 CBABRO O=C([C@@H]1CO[C@H]2C=CC=C[C@H]2O1)N1CC[NH2+]CC1 ZINC000261361060 260208892 /nfs/dbraw/zinc/20/88/92/260208892.db2.gz WHAQCVDCPWRDTG-TUAOUCFPSA-N 1 0 250.298 -0.303 40 0 CBABRO CC(=O)N1CC(=O)N(c2cnn(C)c2)C[C@]12CC[NH2+]C2 ZINC000096238083 265344195 /nfs/dbraw/zinc/34/41/95/265344195.db2.gz LVJGYJAMJNITII-CYBMUJFWSA-N 1 0 277.328 -0.653 40 0 CBABRO C[NH+](C)[C@H]1CCN(S(=O)(=O)N2CCCC2)CC[C@@H]1O ZINC000257224582 276796118 /nfs/dbraw/zinc/79/61/18/276796118.db2.gz FCKOBAYOOVFMRY-RYUDHWBXSA-N 1 0 291.417 -0.286 40 0 CBABRO O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1CCN1CC[NH2+]CC1 ZINC000022916761 567861781 /nfs/dbraw/zinc/86/17/81/567861781.db2.gz KDARPBVDZSKVMZ-RNJOBUHISA-N 1 0 275.352 -0.301 40 0 CBABRO CC(C)C[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cncn2)[C@H]1O ZINC000952844659 790933354 /nfs/dbraw/zinc/93/33/54/790933354.db2.gz FCOMULRRDWLSIN-PZWNZHSQSA-N 1 0 268.317 -0.451 40 0 biogenic,in-vitro CBABRO C[NH+](C)[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(C2CC2)nn1 ZINC001549162777 923564361 /nfs/dbraw/zinc/56/43/61/923564361.db2.gz WIXYPHIKTMSDLT-QJPTWQEYSA-N 1 0 252.318 -0.155 40 0 CBABRO O=C(N[C@@H]1C[C@@H]2C[NH2+]CCN2C1)C1CCOCC1 ZINC000096054643 185076804 /nfs/dbraw/zinc/07/68/04/185076804.db2.gz CRVFIYNWODOURR-VXGBXAGGSA-N 1 0 253.346 -0.425 40 0 CBABRO O=C(COCc1nnn2c1C[NH2+]CCC2)N1CCCC1 ZINC000096084401 185092363 /nfs/dbraw/zinc/09/23/63/185092363.db2.gz OZFPVFKEYSXPKM-UHFFFAOYSA-N 1 0 279.344 -0.090 40 0 CBABRO COC(=O)CCOCCOCCOCCOCC[NH3+] ZINC000104530294 186009156 /nfs/dbraw/zinc/00/91/56/186009156.db2.gz VLFKACRIAGHXGG-UHFFFAOYSA-N 1 0 279.333 -0.425 40 0 CBABRO CC(C)[N@H+](CCO)C[C@H](O)Cn1cnc2c1ncnc2N ZINC000001588045 351303834 /nfs/dbraw/zinc/30/38/34/351303834.db2.gz GWHMMEXQNSJLJS-JTQLQIEISA-N 1 0 294.359 -0.528 40 0 CBABRO CC(=O)c1ccc(OC[C@@H](O)C[NH+](CCO)CCO)cc1 ZINC000002684791 351310581 /nfs/dbraw/zinc/31/05/81/351310581.db2.gz NFGXLANQDINFQD-AWEZNQCLSA-N 1 0 297.351 -0.085 40 0 CBABRO Cc1nonc1OC[C@](C)([NH3+])CO[C@@H]1NON=C1C ZINC000004142085 351316233 /nfs/dbraw/zinc/31/62/33/351316233.db2.gz YAPUKCXULGZWBU-WCBMZHEXSA-N 1 0 271.277 -0.272 40 0 CBABRO Cc1nonc1OC[C@@](C)([NH3+])CO[C@H]1NON=C1C ZINC000004142083 351316803 /nfs/dbraw/zinc/31/68/03/351316803.db2.gz YAPUKCXULGZWBU-SCZZXKLOSA-N 1 0 271.277 -0.272 40 0 CBABRO Cn1c(-[n+]2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000013207337 351336432 /nfs/dbraw/zinc/33/64/32/351336432.db2.gz LEYASXKEMGHFKG-UHFFFAOYSA-O 1 0 258.261 -0.763 40 0 CBABRO O=C(C[NH2+]C[C@H]1CCCO1)N[C@@H]1CCS(=O)(=O)C1 ZINC000036724824 351391803 /nfs/dbraw/zinc/39/18/03/351391803.db2.gz UYGHIYQRLPKUBX-NXEZZACHSA-N 1 0 276.358 -0.942 40 0 CBABRO CC[NH+]1CCN(c2nc(CC(=O)OC)cc(=O)[nH]2)CC1 ZINC000014608513 351340911 /nfs/dbraw/zinc/34/09/11/351340911.db2.gz WRVQTCSXOYAEGO-UHFFFAOYSA-N 1 0 280.328 -0.373 40 0 CBABRO Cc1c(CCO)sc[n+]1CC1=CN[C@@H](C)NC1=O ZINC000019594580 351350520 /nfs/dbraw/zinc/35/05/20/351350520.db2.gz JIXXZTVWKICOEC-SECBINFHSA-O 1 0 268.362 -0.172 40 0 CBABRO C[NH+](C)CCCn1c(CO)cnc1S(C)(=O)=O ZINC000047219276 351459652 /nfs/dbraw/zinc/45/96/52/351459652.db2.gz KYNRMQGXCQDIEU-UHFFFAOYSA-N 1 0 261.347 -0.269 40 0 CBABRO C[C@H](C(=O)N1CCN(C)CC1)N1CCC[NH2+]CC1 ZINC000064875945 351587847 /nfs/dbraw/zinc/58/78/47/351587847.db2.gz IZUFBPYAESHOOY-GFCCVEGCSA-N 1 0 254.378 -0.556 40 0 CBABRO CN(C)C(=O)CN1C[C@H]2CC[NH2+]CC[C@H]2S1(=O)=O ZINC000096263777 351774910 /nfs/dbraw/zinc/77/49/10/351774910.db2.gz BDMVCOOAHIOBCI-NXEZZACHSA-N 1 0 275.374 -0.912 40 0 CBABRO c1cnc(N2CCOC[C@@]3(C[NH2+]CCO3)C2)nc1 ZINC000096076710 351772923 /nfs/dbraw/zinc/77/29/23/351772923.db2.gz USICMJJUULYOAE-GFCCVEGCSA-N 1 0 250.302 -0.328 40 0 CBABRO O=C1CO[C@]2(CN1c1cccnc1)C[NH2+]CCOC2 ZINC000096240244 351773765 /nfs/dbraw/zinc/77/37/65/351773765.db2.gz ZWSOFNWMCCHNFO-ZDUSSCGKSA-N 1 0 263.297 -0.197 40 0 CBABRO CN1c2ccccc2[C@@]2(C[C@@H]2C(=O)NCC[NH3+])C1=O ZINC000096243447 351773791 /nfs/dbraw/zinc/77/37/91/351773791.db2.gz SLELVYWBQPXNDR-QMTHXVAHSA-N 1 0 259.309 -0.004 40 0 CBABRO COCCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)C[NH+](C)C ZINC000096245841 351774099 /nfs/dbraw/zinc/77/40/99/351774099.db2.gz DVHKQWPMCKOUHK-GHMZBOCLSA-N 1 0 269.345 -0.604 40 0 CBABRO Cn1c(N2CCOCC2)nc2c(c1=O)C[NH2+]CC2 ZINC000096516465 351774761 /nfs/dbraw/zinc/77/47/61/351774761.db2.gz JBOVVZZQZRBCHX-UHFFFAOYSA-N 1 0 250.302 -0.737 40 0 CBABRO CCNC(=O)c1cnc(N2CC[NH2+]CC2)nc1N ZINC000096517236 351774858 /nfs/dbraw/zinc/77/48/58/351774858.db2.gz PBOHNMPUNXUEGO-UHFFFAOYSA-N 1 0 250.306 -0.782 40 0 CBABRO COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)C[NH3+])cc1 ZINC000218072194 352235011 /nfs/dbraw/zinc/23/50/11/352235011.db2.gz CGGWYKDEXDZBRG-QJPTWQEYSA-N 1 0 270.354 -0.138 40 0 CBABRO CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1([NH3+])CO ZINC000218135331 352235021 /nfs/dbraw/zinc/23/50/21/352235021.db2.gz FWHPYDQFHGEZJF-UTUOFQBUSA-N 1 0 285.321 -0.385 40 0 CBABRO CCS(=O)(=O)N1CC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000205691315 352228980 /nfs/dbraw/zinc/22/89/80/352228980.db2.gz YMCURPUTCSHGRC-LLVKDONJSA-N 1 0 262.375 -0.131 40 0 CBABRO CCS(=O)(=O)C1(CN2CCOCC2)CC[NH2+]CC1 ZINC000217930893 352234096 /nfs/dbraw/zinc/23/40/96/352234096.db2.gz IHHHCJWHCXOCCU-UHFFFAOYSA-N 1 0 276.402 -0.125 40 0 CBABRO COC[C@H]1C[C@@H]([NH2+]C2CCN(C(C)=O)CC2)[C@H](O)[C@@H]1O ZINC000225508907 352248397 /nfs/dbraw/zinc/24/83/97/352248397.db2.gz NZLBKTMCFZSWRA-ZRJCITRHSA-N 1 0 286.372 -0.656 40 0 biogenic,in-vitro CBABRO Cc1cc(C)n(CC(=O)N2CC[N@@H+](C)C[C@@H](C(N)=O)C2)n1 ZINC000257330440 352386009 /nfs/dbraw/zinc/38/60/09/352386009.db2.gz XOLLPZVDHQHCJV-GFCCVEGCSA-N 1 0 293.371 -0.625 40 0 CBABRO C[C@]1(O)COC2(CC[NH2+]CC2)C[C@@H]1n1ccc(=O)[nH]c1=O ZINC000257300148 352386049 /nfs/dbraw/zinc/38/60/49/352386049.db2.gz RTCSHZWWOAKRDX-GWCFXTLKSA-N 1 0 295.339 -0.217 40 0 CBABRO O=C(C1C[NH2+]C1)N1C[C@H](CO)[C@@H](C(F)(F)F)C1 ZINC000409434707 353927498 /nfs/dbraw/zinc/92/74/98/353927498.db2.gz QGEIMOCHBIQWFO-SFYZADRCSA-N 1 0 252.236 -0.165 40 0 CBABRO O=c1[nH]c(=S)c2c(n1CC[NH2+]CCO)CCC2 ZINC000409430911 353927531 /nfs/dbraw/zinc/92/75/31/353927531.db2.gz OARJWEHCVDXOMA-UHFFFAOYSA-N 1 0 255.343 -0.397 40 0 CBABRO CNC(=O)[C@H]1CN(C(=O)C2CC[NH2+]CC2)CC[N@H+](C)C1 ZINC000585182321 355046309 /nfs/dbraw/zinc/04/63/09/355046309.db2.gz HFNKWUCGZJXLHS-GFCCVEGCSA-N 1 0 282.388 -0.878 40 0 CBABRO C[NH+](C)CC(=O)N1CCC[C@@](O)(CCC(N)=O)C1 ZINC000585275227 355046768 /nfs/dbraw/zinc/04/67/68/355046768.db2.gz ATVCUWMGQGNODB-GFCCVEGCSA-N 1 0 257.334 -0.833 40 0 CBABRO COC[C@@]1(CC(N)=O)CCC[N@@H+]1CC(=O)N(C)C ZINC000585276984 355047665 /nfs/dbraw/zinc/04/76/65/355047665.db2.gz TVEJVUDDDPERKZ-LBPRGKRZSA-N 1 0 257.334 -0.569 40 0 CBABRO C[N@@H+]1C[C@@H]2COCCN2C2(CN(Cc3c[nH]cn3)C2)C1 ZINC000604381907 355725373 /nfs/dbraw/zinc/72/53/73/355725373.db2.gz UWXOBGGXMREOGZ-CYBMUJFWSA-N 1 0 277.372 -0.390 40 0 biogenic,in-vitro CBABRO CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(N)C[NH3+] ZINC000252514803 372896738 /nfs/dbraw/zinc/89/67/38/372896738.db2.gz DXPIRRZIEDDFJH-HBNTYKKESA-N 1 0 258.318 -0.008 40 0 CBABRO Cc1nn(C)c(F)c1S(=O)(=O)N1CCC([NH3+])CC1 ZINC000238853536 189901669 /nfs/dbraw/zinc/90/16/69/189901669.db2.gz JXCWWWDOCPPTQI-UHFFFAOYSA-N 1 0 276.337 -0.021 40 0 CBABRO COC(=O)[C@H]1CN(C(=O)[C@@H]([NH3+])C(C)C)CCN1C(C)=O ZINC000079420041 284392557 /nfs/dbraw/zinc/39/25/57/284392557.db2.gz OXHDITZZGFDKEM-MNOVXSKESA-N 1 0 285.344 -0.798 40 0 CBABRO C[NH+](C)CC(=O)N1CCOC[C@H](Cc2cc(=O)[nH]cn2)C1 ZINC000257207836 190012030 /nfs/dbraw/zinc/01/20/30/190012030.db2.gz BJNRDFNZHVEGCG-LLVKDONJSA-N 1 0 294.355 -0.239 40 0 CBABRO CNC(=O)[C@@H]1C[N@H+](C)C[C@@H]1NC(=O)c1ccc(OC)nc1 ZINC000257213709 190013309 /nfs/dbraw/zinc/01/33/09/190013309.db2.gz CITQCUATMPBQML-MNOVXSKESA-N 1 0 292.339 -0.504 40 0 CBABRO CC(=O)N1CC[N@H+](Cc2c[nH]c(=O)[nH]c2=O)C[C@@H](CO)C1 ZINC000257220982 190014769 /nfs/dbraw/zinc/01/47/69/190014769.db2.gz DNBAGWYVBGAMJL-SNVBAGLBSA-N 1 0 296.327 -0.840 40 0 CBABRO CC(=O)N[C@H]1CC[N@H+](CC(=O)N2CCCCC2)CC[C@@H]1O ZINC000257224068 190015216 /nfs/dbraw/zinc/01/52/16/190015216.db2.gz FAEOBXNRBRJPKB-KBPBESRZSA-N 1 0 297.399 -0.040 40 0 CBABRO Cc1cc(C(=O)N2CC[N@@H+](C)C[C@@H](C(N)=O)C2)no1 ZINC000257254868 190020862 /nfs/dbraw/zinc/02/08/62/190020862.db2.gz KEZZCWNVZJWXPF-SECBINFHSA-N 1 0 266.301 -0.528 40 0 CBABRO Cc1cnc(C(=O)N2CC[N@@H+](C)C[C@H](C(N)=O)C2)cn1 ZINC000257258880 190021743 /nfs/dbraw/zinc/02/17/43/190021743.db2.gz KVWYVIKMSZBJKO-JTQLQIEISA-N 1 0 277.328 -0.726 40 0 CBABRO O=C(NC[C@@]1(O)C[NH2+]CCOC1)c1ccccn1 ZINC000257281906 190026623 /nfs/dbraw/zinc/02/66/23/190026623.db2.gz ORKIPRAQZJZBLT-LBPRGKRZSA-N 1 0 251.286 -0.838 40 0 CBABRO Cn1nccc1C(=O)N[C@@H]1C[C@H](O)[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257272664 190024989 /nfs/dbraw/zinc/02/49/89/190024989.db2.gz NDJFCVCKXIKZDX-GWNIPJSYSA-N 1 0 294.355 -0.892 40 0 CBABRO COCCn1cnnc1C1CC[NH+]([C@H]2COC[C@H]2O)CC1 ZINC000257292736 190028028 /nfs/dbraw/zinc/02/80/28/190028028.db2.gz QMTBUJBAZPFZAK-QWHCGFSZSA-N 1 0 296.371 -0.136 40 0 CBABRO CN(C)C(=O)[C@H]1CN(Cc2cnn(C)c2)CC[N@H+](C)C1 ZINC000257298702 190029642 /nfs/dbraw/zinc/02/96/42/190029642.db2.gz RMYHSRXWTHUDPR-CYBMUJFWSA-N 1 0 279.388 -0.128 40 0 CBABRO C[NH2+]CC(=O)N(C)C[C@@]1(O)CCN(c2ncccn2)C1 ZINC000257315018 190032430 /nfs/dbraw/zinc/03/24/30/190032430.db2.gz UZNXVTRCUQAYHR-ZDUSSCGKSA-N 1 0 279.344 -0.904 40 0 CBABRO CC(C)[N@@H+]1CC[C@@](O)(CNC(=O)c2cnccn2)[C@H](O)C1 ZINC000257317572 190032818 /nfs/dbraw/zinc/03/28/18/190032818.db2.gz VKIROUVQQDGFOJ-TZMCWYRMSA-N 1 0 294.355 -0.588 40 0 CBABRO CCn1cc(C(=O)N2C[C@@H](O)[C@H]([NH+](C)C)C2)c(C)n1 ZINC000257314571 190033032 /nfs/dbraw/zinc/03/30/32/190033032.db2.gz UXNBILOTJMFIPQ-VXGBXAGGSA-N 1 0 266.345 -0.042 40 0 CBABRO NC(=O)C[C@H]1CC[C@@H](C[NH3+])N1C(=O)Cc1cccnc1 ZINC000257319400 190033288 /nfs/dbraw/zinc/03/32/88/190033288.db2.gz VSHHOOJWYOIQMS-NEPJUHHUSA-N 1 0 276.340 -0.182 40 0 CBABRO CC(C)[N@@H+]1CCN(Cc2cnn(C)c2)[C@H](C(N)=O)C1 ZINC000257319933 190033560 /nfs/dbraw/zinc/03/35/60/190033560.db2.gz VUQQGCYJSURZDX-LBPRGKRZSA-N 1 0 265.361 -0.200 40 0 CBABRO CN(C)C(=O)[C@H]1CN(c2ccncn2)CC[N@H+](C)C1 ZINC000257329595 190035035 /nfs/dbraw/zinc/03/50/35/190035035.db2.gz XKRLZXHCEGATLL-LLVKDONJSA-N 1 0 263.345 -0.067 40 0 CBABRO Cn1cccc1C[NH2+]CCNC(=O)c1nonc1N ZINC000016382564 262024857 /nfs/dbraw/zinc/02/48/57/262024857.db2.gz ZNCGSLKOANWCSP-UHFFFAOYSA-N 1 0 264.289 -0.490 40 0 CBABRO O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1CC[NH2+]CCO ZINC000011847443 285012094 /nfs/dbraw/zinc/01/20/94/285012094.db2.gz XDWKVGTWSHBCSO-VLEAKVRGSA-N 1 0 250.298 -0.625 40 0 CBABRO COCC(=O)NC[C@H]1OC[C@@H]([NH2+]CC(C)(C)C)[C@@H]1O ZINC000096296099 256793158 /nfs/dbraw/zinc/79/31/58/256793158.db2.gz IKKDKQDJGLXWPM-FOGDFJRCSA-N 1 0 274.361 -0.487 40 0 biogenic,in-vitro CBABRO CNC(=O)[C@@H]1Cn2ccnc2C2(CC[NH2+]CC2)O1 ZINC000096243563 256831255 /nfs/dbraw/zinc/83/12/55/256831255.db2.gz JWHUMFLNZFSATP-VIFPVBQESA-N 1 0 250.302 -0.393 40 0 CBABRO CCNc1nc([N-][C@H](N)NOC)nc(NC(C)C)[nH+]1 ZINC000004866956 170033319 /nfs/dbraw/zinc/03/33/19/170033319.db2.gz CXGUWRWGRWRCKK-ZETCQYMHSA-N 1 0 270.341 -0.071 40 0 CBABRO CCCCOC[C@H](O)C[NH+]1CCN(CCO)CC1 ZINC000022802836 171399459 /nfs/dbraw/zinc/39/94/59/171399459.db2.gz FCVRACRBWIGLJQ-CYBMUJFWSA-N 1 0 260.378 -0.226 40 0 CBABRO CC(C)C[NH+]1CC2(C1)C(=O)N(C)C(=O)[C@@H]1C[C@@H](O)CN12 ZINC000225385517 544493484 /nfs/dbraw/zinc/49/34/84/544493484.db2.gz FNIZXIIFUGDHGP-MNOVXSKESA-N 1 0 281.356 -0.869 40 0 biogenic,in-vitro CBABRO O=S1(=O)C[C@@H]2[NH2+]CCN(Cc3ccco3)[C@@H]2C1 ZINC000259298382 544515685 /nfs/dbraw/zinc/51/56/85/544515685.db2.gz LIQNPGGPLLSIAM-WDEREUQCSA-N 1 0 256.327 -0.150 40 0 CBABRO Cc1cc(NC(=O)[C@@H](C)[NH3+])n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000072220459 419469353 /nfs/dbraw/zinc/46/93/53/419469353.db2.gz CBGDPRNDOTVXLK-RKDXNWHRSA-N 1 0 286.357 -0.163 40 0 CBABRO [NH3+]CCc1ccc(S(=O)(=O)NCCCO)cc1 ZINC000072206367 419470094 /nfs/dbraw/zinc/47/00/94/419470094.db2.gz VARNEHQLVXNWHO-UHFFFAOYSA-N 1 0 258.343 -0.152 40 0 CBABRO O=C(c1cn([C@@H]2CCC[NH2+]C2)nn1)N1CCOCC1 ZINC000072208468 419470461 /nfs/dbraw/zinc/47/04/61/419470461.db2.gz BDQYPNAQIUAFLC-SNVBAGLBSA-N 1 0 265.317 -0.325 40 0 CBABRO Cn1cccc(S(=O)(=O)N2CC[C@@H]([NH3+])C2)c1=O ZINC000096516516 419474065 /nfs/dbraw/zinc/47/40/65/419474065.db2.gz BWBCUJCRLATTEL-MRVPVSSYSA-N 1 0 257.315 -0.893 40 0 CBABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(N)C[NH3+] ZINC000242538704 419591092 /nfs/dbraw/zinc/59/10/92/419591092.db2.gz JCOHYBPQAGZKPP-YNEHKIRRSA-N 1 0 298.364 -0.028 40 0 CBABRO NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCC(=O)N2)cc1 ZINC000242543529 419591343 /nfs/dbraw/zinc/59/13/43/419591343.db2.gz KEAXYILJERDOCX-JTQLQIEISA-N 1 0 260.297 -0.135 40 0 CBABRO CCN1CC2(C1)CN(C(C)=O)C[C@@H]1C[C@@H](O)C[N@H+]12 ZINC000514289493 420356689 /nfs/dbraw/zinc/35/66/89/420356689.db2.gz MNMGMJHFLMYQFB-NWDGAFQWSA-N 1 0 253.346 -0.642 40 0 biogenic,in-vitro CBABRO CC[NH+](CC)C[C@@H]1OC[C@H](NC(=O)NCCOC)[C@H]1O ZINC000514288539 420357842 /nfs/dbraw/zinc/35/78/42/420357842.db2.gz HSROLSYWEGBYSL-SDDRHHMPSA-N 1 0 289.376 -0.598 40 0 biogenic,in-vitro CBABRO C[C@@H](O)C[NH2+]Cc1cnc(N2CCOCC2)nc1 ZINC000062717777 262303136 /nfs/dbraw/zinc/30/31/36/262303136.db2.gz PJNYEERBUAROTM-SNVBAGLBSA-N 1 0 252.318 -0.216 40 0 CBABRO CNC(=O)[C@H]1CN(C(=O)c2ccncc2)CC[N@H+](C)C1 ZINC000257207415 277245545 /nfs/dbraw/zinc/24/55/45/277245545.db2.gz BHQUBGWGRQRBSC-GFCCVEGCSA-N 1 0 276.340 -0.169 40 0 CBABRO Cn1c(N2CCSCC2)nc2c(c1=O)C[NH2+]CC2 ZINC000096516466 294160978 /nfs/dbraw/zinc/16/09/78/294160978.db2.gz GUHGECZWNIISSL-UHFFFAOYSA-N 1 0 266.370 -0.021 40 0 CBABRO O=C(NCC1CC1)[C@H]1CCS(=O)(=O)[C@@H]2C[NH2+]C[C@@H]21 ZINC000096082975 295636476 /nfs/dbraw/zinc/63/64/76/295636476.db2.gz BVXHKECVGSKVPV-HBNTYKKESA-N 1 0 272.370 -0.465 40 0 CBABRO CCCS(=O)(=O)N[C@@H]1CO[C@@H](C[NH+](CC)CC)[C@@H]1O ZINC000514288929 330462992 /nfs/dbraw/zinc/46/29/92/330462992.db2.gz LLXQOSKXNCKPPE-GRYCIOLGSA-N 1 0 294.417 -0.214 40 0 biogenic,in-vitro CBABRO CCOC(=O)NN1C(=N)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000217388552 567168270 /nfs/dbraw/zinc/16/82/70/567168270.db2.gz TXZMCJLYAKMXOH-RITPCOANSA-N 1 0 279.343 -0.203 40 0 CBABRO Cn1cnc(C(=O)N2C[C@@H]3COC[C@]3(C[NH+](C)C)C2)n1 ZINC000585108309 567906641 /nfs/dbraw/zinc/90/66/41/567906641.db2.gz XNOWEJXVDVSMED-MFKMUULPSA-N 1 0 279.344 -0.535 40 0 CBABRO CC(C)N1C[C@@]2(CCC[N@H+](C[C@H](O)CO)C2)C1=O ZINC000585099267 570251524 /nfs/dbraw/zinc/25/15/24/570251524.db2.gz ACDDAOSUDQKZQQ-AAEUAGOBSA-N 1 0 256.346 -0.328 40 0 CBABRO CO[C@@H]1C[NH2+]C[C@H]1NC(=O)Cn1c2ccccc2oc1=O ZINC001548448183 923354165 /nfs/dbraw/zinc/35/41/65/923354165.db2.gz SIAFEHICGPEBHP-BXKDBHETSA-N 1 0 291.307 -0.303 40 0 CBABRO COCc1cn(C[C@H]2OC[C@H](O)[C@H]2[NH2+]C(C)C)nn1 ZINC001549159239 923565740 /nfs/dbraw/zinc/56/57/40/923565740.db2.gz PYQQVDLVXJHBAA-QJPTWQEYSA-N 1 0 270.333 -0.449 40 0 CBABRO C[NH+](C)CCO[C@@H]1CC[C@H]2[C@H]1OCCN2S(C)(=O)=O ZINC000096041500 282109169 /nfs/dbraw/zinc/10/91/69/282109169.db2.gz VMWKRPZUFHVALZ-QJPTWQEYSA-N 1 0 292.401 -0.244 40 0 CBABRO O=C(NC[C@H]1CC[C@]2(C[NH2+]CCOC2)O1)c1ccnnc1 ZINC000096063493 185084645 /nfs/dbraw/zinc/08/46/45/185084645.db2.gz BOOFJYAXEQHLAA-TZMCWYRMSA-N 1 0 292.339 -0.256 40 0 CBABRO C[NH+](C)Cc1cnc2n1CCN(S(C)(=O)=O)CC2 ZINC000096067875 282150910 /nfs/dbraw/zinc/15/09/10/282150910.db2.gz MCJOQPGZHMLVOG-UHFFFAOYSA-N 1 0 272.374 -0.238 40 0 CBABRO Cn1c2[nH]c(SCC[NH+](C)C)nc2c(=O)n(C)c1=O ZINC000001718891 351306044 /nfs/dbraw/zinc/30/60/44/351306044.db2.gz DTBBBZSPLPMKTJ-UHFFFAOYSA-N 1 0 283.357 -0.386 40 0 CBABRO CC(C)[C@](O)(C(=O)OCC1=CC[N@@H+]2CC[C@@H](O)[C@H]12)[C@@H](C)O ZINC000002013138 351306424 /nfs/dbraw/zinc/30/64/24/351306424.db2.gz SFVVQRJOGUKCEG-IKVITTDRSA-N 1 0 299.367 -0.327 40 0 CBABRO O=C(CC1CC[NH2+]CC1)N1CCN(CCO)CC1 ZINC000002583939 351310100 /nfs/dbraw/zinc/31/01/00/351310100.db2.gz NURTURNTAJZINT-UHFFFAOYSA-N 1 0 255.362 -0.487 40 0 CBABRO C[C@H]1CCC[C@@H]1OC[C@H](O)C[NH+](CCO)CCO ZINC000010434851 351327663 /nfs/dbraw/zinc/32/76/63/351327663.db2.gz LGOCJTZJSNPYME-XQQFMLRXSA-N 1 0 261.362 -0.161 40 0 CBABRO O=C(c1cn(C[C@H]2CCC[NH2+]C2)nn1)N1CCOCC1 ZINC000012183813 351332546 /nfs/dbraw/zinc/33/25/46/351332546.db2.gz SGCUYDSEHSBTRR-NSHDSACASA-N 1 0 279.344 -0.250 40 0 CBABRO C[C@@H](O)CN(C[C@H](C)O)CN1CC[NH+](C[C@H](C)O)CC1 ZINC000019326848 351349523 /nfs/dbraw/zinc/34/95/23/351349523.db2.gz SAMYSSLHBYZUEG-MELADBBJSA-N 1 0 289.420 -0.994 40 0 CBABRO [NH3+][C@@H]1CCCN(S(=O)(=O)c2ccc[nH]c2=O)C1 ZINC000096516504 351775042 /nfs/dbraw/zinc/77/50/42/351775042.db2.gz GABBIRWWLTWLSF-MRVPVSSYSA-N 1 0 257.315 -0.513 40 0 CBABRO CCN(CC)c1nn2c(nc3c(c2=O)C[NH2+]CC3)[nH]1 ZINC000110756226 351799997 /nfs/dbraw/zinc/79/99/97/351799997.db2.gz RHYCJLGXVADOKF-UHFFFAOYSA-N 1 0 262.317 -0.091 40 0 CBABRO [NH3+]CCCc1nc(CC(=O)N2CCOCC2)no1 ZINC000095095753 351767408 /nfs/dbraw/zinc/76/74/08/351767408.db2.gz ZWEQFQIRSKGJTL-UHFFFAOYSA-N 1 0 254.290 -0.638 40 0 CBABRO CC(=O)NCC(=O)N1Cc2nccn2C[C@@H](C[NH+](C)C)C1 ZINC000096066903 351772705 /nfs/dbraw/zinc/77/27/05/351772705.db2.gz JMJBKWJVORDNBB-GFCCVEGCSA-N 1 0 293.371 -0.461 40 0 CBABRO Cn1cc(C[C@H]2[C@H]([NH+](C)C)CCN2S(C)(=O)=O)cn1 ZINC000096200930 351773413 /nfs/dbraw/zinc/77/34/13/351773413.db2.gz NMUBSSYSVQUFRY-NEPJUHHUSA-N 1 0 286.401 -0.073 40 0 CBABRO COCCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)C[NH+](C)C ZINC000096245842 351773894 /nfs/dbraw/zinc/77/38/94/351773894.db2.gz DVHKQWPMCKOUHK-WDEREUQCSA-N 1 0 269.345 -0.604 40 0 CBABRO Cn1cc(N2C(=O)C[C@H]3[C@@H]2CCN3C(=O)C[NH+](C)C)cn1 ZINC000096245991 351773905 /nfs/dbraw/zinc/77/39/05/351773905.db2.gz PDJYMPAUIGXSKZ-RYUDHWBXSA-N 1 0 291.355 -0.312 40 0 CBABRO CN(C)C(=O)C[N@@H+]1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1 ZINC000096245024 351774126 /nfs/dbraw/zinc/77/41/26/351774126.db2.gz AQZBLYCKSUCXIW-RYUDHWBXSA-N 1 0 265.357 -0.125 40 0 CBABRO O=S(=O)(N[C@H]1CCO[C@]2(CC[NH2+]C2)C1)C1CC1 ZINC000096209798 351774173 /nfs/dbraw/zinc/77/41/73/351774173.db2.gz BBLKJQMZGJTJPE-GXSJLCMTSA-N 1 0 260.359 -0.021 40 0 CBABRO CC(C)[N@@H+]1CCOC[C@]2(CN(S(C)(=O)=O)CCO2)C1 ZINC000096229380 351774203 /nfs/dbraw/zinc/77/42/03/351774203.db2.gz YVFFBZWPOJKLOP-GFCCVEGCSA-N 1 0 292.401 -0.242 40 0 CBABRO CS(=O)(=O)c1cnc(N2CCC([NH3+])CC2)nc1O ZINC000096516168 351774566 /nfs/dbraw/zinc/77/45/66/351774566.db2.gz PMBQAIVKJAWWFS-UHFFFAOYSA-N 1 0 272.330 -0.487 40 0 CBABRO CC(=O)N[C@H]1CCN(C(=O)C2=NO[C@]3(C2)CCC[NH2+]C3)C1 ZINC000096268191 351774626 /nfs/dbraw/zinc/77/46/26/351774626.db2.gz KSYVWOVFPICOKP-FZMZJTMJSA-N 1 0 294.355 -0.378 40 0 CBABRO COc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2([NH3+])CO)cc1 ZINC000218074444 352234809 /nfs/dbraw/zinc/23/48/09/352234809.db2.gz KSEYSJHBMBXCDU-SDDRHHMPSA-N 1 0 271.338 -0.105 40 0 CBABRO COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2([NH3+])CO)cc1 ZINC000218074538 352235203 /nfs/dbraw/zinc/23/52/03/352235203.db2.gz KSEYSJHBMBXCDU-IJLUTSLNSA-N 1 0 271.338 -0.105 40 0 CBABRO O=c1[nH]c([C@@H]2C[NH2+]C[C@H](O)[C@H]2O)nc2ccccc12 ZINC000253536618 352383641 /nfs/dbraw/zinc/38/36/41/352383641.db2.gz YNKSWQKXYOKZKT-MIMYLULJSA-N 1 0 261.281 -0.256 40 0 CBABRO O=C(NC[C@H]1CC[C@@]2(C[NH2+]CCOC2)O1)c1cnccn1 ZINC000299850966 352731075 /nfs/dbraw/zinc/73/10/75/352731075.db2.gz QUXYBMRYSRDPLL-RISCZKNCSA-N 1 0 292.339 -0.256 40 0 CBABRO O=C(C1C[NH2+]C1)N1C[C@H](CO)[C@H](C(F)(F)F)C1 ZINC000409434705 353927928 /nfs/dbraw/zinc/92/79/28/353927928.db2.gz QGEIMOCHBIQWFO-HTQZYQBOSA-N 1 0 252.236 -0.165 40 0 CBABRO Cc1ccc(C[NH2+]CCN[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 ZINC000575421204 354935089 /nfs/dbraw/zinc/93/50/89/354935089.db2.gz NQHOPJGYRFCMRS-KBPBESRZSA-N 1 0 298.408 -0.168 40 0 CBABRO COC[C@]1(CC(N)=O)CCC[N@@H+]1CC(=O)N(C)C ZINC000585276982 355047276 /nfs/dbraw/zinc/04/72/76/355047276.db2.gz TVEJVUDDDPERKZ-GFCCVEGCSA-N 1 0 257.334 -0.569 40 0 CBABRO CNC(=O)C[C@]1(O)COCC[N@H+](CC2CCOCC2)C1 ZINC000585278743 355047646 /nfs/dbraw/zinc/04/76/46/355047646.db2.gz FQUDJWASZGCOHJ-CQSZACIVSA-N 1 0 286.372 -0.388 40 0 CBABRO CN(C(=O)/C=C/C[NH+](C)C)[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000585289046 355048218 /nfs/dbraw/zinc/04/82/18/355048218.db2.gz DOMZQLPEHHLOLG-QGFMMLPSSA-N 1 0 256.346 -0.163 40 0 CBABRO CNC(=O)CO[C@@H]1CO[C@]2(CC[N@H+](CC(C)(C)O)C2)C1 ZINC000096072293 283325238 /nfs/dbraw/zinc/32/52/38/283325238.db2.gz BFVHWGPEHRUTHX-SMDDNHRTSA-N 1 0 286.372 -0.247 40 0 CBABRO CCCS(=O)(=O)N1CC[C@](O)(C[NH+](C)C)C1 ZINC000257299890 283447625 /nfs/dbraw/zinc/44/76/25/283447625.db2.gz RSBWULURWZGFCR-JTQLQIEISA-N 1 0 250.364 -0.275 40 0 CBABRO CC(=O)N1CCC([N@@H+]2C[C@@H]3[C@H](C2)OCC(=O)N3C)CC1 ZINC000067897267 372766759 /nfs/dbraw/zinc/76/67/59/372766759.db2.gz VOTRRKIZGCEEJJ-OLZOCXBDSA-N 1 0 281.356 -0.461 40 0 biogenic,in-vitro CBABRO CS(=O)(=O)NCCc1cncc([C@@H]2C[NH2+]CCO2)n1 ZINC000257198137 190011098 /nfs/dbraw/zinc/01/10/98/190011098.db2.gz UIZAONQQDMRFDQ-NSHDSACASA-N 1 0 286.357 -0.771 40 0 CBABRO Cc1cccc(C(=O)N2CC[N@@H+](C)C[C@H](C(N)=O)C2)n1 ZINC000257212844 190013179 /nfs/dbraw/zinc/01/31/79/190013179.db2.gz CFENNWVKQAXXHQ-NSHDSACASA-N 1 0 276.340 -0.121 40 0 CBABRO CCc1cc(C(=O)N2CC[N@H+](C)C[C@H](C(=O)NC)C2)on1 ZINC000257218828 190013948 /nfs/dbraw/zinc/01/39/48/190013948.db2.gz DENSITRJWFAQSK-JTQLQIEISA-N 1 0 294.355 -0.013 40 0 CBABRO [NH3+]CCOc1ccc(C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)cc1 ZINC000257224263 190015436 /nfs/dbraw/zinc/01/54/36/190015436.db2.gz FBAHEIOPAVBKOF-JHJVBQTASA-N 1 0 280.324 -0.362 40 0 CBABRO Cc1cccnc1C(=O)N1CC[N@@H+](C)C[C@H](C(N)=O)C1 ZINC000257230517 190016587 /nfs/dbraw/zinc/01/65/87/190016587.db2.gz GCRNWBOFXVJUJF-NSHDSACASA-N 1 0 276.340 -0.121 40 0 CBABRO O=C(C[N@@H+]1CC[C@@]2(CCCO2)[C@@H](O)C1)N1CCOCC1 ZINC000257221252 190014855 /nfs/dbraw/zinc/01/48/55/190014855.db2.gz DOCWDNVQFSVVQU-JSGCOSHPSA-N 1 0 284.356 -0.539 40 0 CBABRO NC(=O)c1cnn2c1nccc2C1CC[NH+](CCO)CC1 ZINC000257225776 190015224 /nfs/dbraw/zinc/01/52/24/190015224.db2.gz FHTAPFQAHGYLIV-UHFFFAOYSA-N 1 0 289.339 0.000 40 0 CBABRO C[C@@]1(O)C[NH2+]CC[C@H]1n1cnc2c1nc(N)nc2N ZINC000257247321 190019187 /nfs/dbraw/zinc/01/91/87/190019187.db2.gz IYLMAQGDGVVWAI-KSBSHMNSSA-N 1 0 263.305 -0.724 40 0 CBABRO CC(C)n1nccc1C(=O)N1CC[N@H+](C)C[C@@H](C(N)=O)C1 ZINC000257278710 190025294 /nfs/dbraw/zinc/02/52/94/190025294.db2.gz ODIJUSFOQKXFPO-LLVKDONJSA-N 1 0 293.371 -0.047 40 0 CBABRO O=C(CN1CCOCC1)N1CC[C@](O)(C[NH+]2CCCC2)C1 ZINC000257274128 190024907 /nfs/dbraw/zinc/02/49/07/190024907.db2.gz NJRHIOIPVROKHF-HNNXBMFYSA-N 1 0 297.399 -0.622 40 0 CBABRO Cc1ccnn1CCC(=O)N1C[C@@H](O)[C@H]([NH+](C)C)C1 ZINC000257294569 190028714 /nfs/dbraw/zinc/02/87/14/190028714.db2.gz QUSIOSZAXBSSMT-VXGBXAGGSA-N 1 0 266.345 -0.285 40 0 CBABRO CNC(=O)[C@@H]1C[N@H+](C)C[C@@H]1NC(=O)c1cccnc1 ZINC000257295013 190028754 /nfs/dbraw/zinc/02/87/54/190028754.db2.gz QWPIKCDKOWZRBS-MNOVXSKESA-N 1 0 262.313 -0.512 40 0 CBABRO CN(C)C(=O)[C@@H]1CN(Cc2cnn(C)c2)CC[N@H+](C)C1 ZINC000257298703 190029043 /nfs/dbraw/zinc/02/90/43/190029043.db2.gz RMYHSRXWTHUDPR-ZDUSSCGKSA-N 1 0 279.388 -0.128 40 0 CBABRO C[N@@H+]1CCN(C(=O)c2cccc(=O)[nH]2)C[C@H](C(N)=O)C1 ZINC000257316314 190032691 /nfs/dbraw/zinc/03/26/91/190032691.db2.gz VFAXLQFHQAHZCZ-SECBINFHSA-N 1 0 278.312 -0.724 40 0 CBABRO COCC(=O)N1CC2(C[C@]1(C)CO)CC[NH2+]CC2 ZINC000257319177 190033756 /nfs/dbraw/zinc/03/37/56/190033756.db2.gz VRCSZILQAZLUCQ-GFCCVEGCSA-N 1 0 256.346 -0.014 40 0 CBABRO C[N@H+](Cc1c[nH]c(=O)[nH]c1=O)[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257333523 190035895 /nfs/dbraw/zinc/03/58/95/190035895.db2.gz YBXMOGWSGWOFIC-OPRDCNLKSA-N 1 0 269.301 -0.406 40 0 CBABRO C[NH+](C)C[C@@]1(O)CCN(C(=O)c2c[nH]c(=O)[nH]c2=O)C1 ZINC000257337509 190036476 /nfs/dbraw/zinc/03/64/76/190036476.db2.gz YTAZRBWCVMBAPF-LBPRGKRZSA-N 1 0 282.300 -0.974 40 0 CBABRO COC(=O)[C@H]1C(O)[C@H](C(=O)OC)[C@H](C)[NH+](C)[C@H]1C ZINC000031689323 291809738 /nfs/dbraw/zinc/80/97/38/291809738.db2.gz BMQASILGIDNWMH-RBXMUDONSA-N 1 0 259.302 -0.352 40 0 in-vitro CBABRO O=c1[nH]c(N2CCSCC2)nc2c1C[NH2+]CC2 ZINC000096516461 285196255 /nfs/dbraw/zinc/19/62/55/285196255.db2.gz SOZIYAXFHZSBHY-UHFFFAOYSA-N 1 0 252.343 -0.031 40 0 CBABRO Nc1nccnc1C(=O)N[C@@H](CO)C[NH+]1CCCCC1 ZINC000288594738 197123217 /nfs/dbraw/zinc/12/32/17/197123217.db2.gz SRCAHXXILYVPIM-SNVBAGLBSA-N 1 0 279.344 -0.365 40 0 CBABRO O=C1[C@@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1CC[NH2+]CCO ZINC000003893579 296427057 /nfs/dbraw/zinc/42/70/57/296427057.db2.gz XDWKVGTWSHBCSO-LMLFDSFASA-N 1 0 250.298 -0.625 40 0 CBABRO Cc1cc(NC(=O)C[NH3+])n([C@H]2CCS(=O)(=O)C2)n1 ZINC000072220454 256706486 /nfs/dbraw/zinc/70/64/86/256706486.db2.gz KIVPTAVQMFYXAK-QMMMGPOBSA-N 1 0 272.330 -0.552 40 0 CBABRO CC[N@@H+]1CCN(S(C)(=O)=O)C[C@@H](C(=O)N(C)C)C1 ZINC000257232769 285331697 /nfs/dbraw/zinc/33/16/97/285331697.db2.gz GMIJXLYFFBUKQG-JTQLQIEISA-N 1 0 277.390 -0.712 40 0 CBABRO CCS(=O)(=O)N1CC[C@H](O)[C@@H]([NH+](C)C)CC1 ZINC000257237450 286668134 /nfs/dbraw/zinc/66/81/34/286668134.db2.gz HGNDBSBIACWEJY-UWVGGRQHSA-N 1 0 250.364 -0.277 40 0 CBABRO CCS(=O)(=O)N1C[C@H]2CN(C(=O)C[NH+](C)C)C[C@H]2C1 ZINC000096080799 286669433 /nfs/dbraw/zinc/66/94/33/286669433.db2.gz GKTHWSNPWFEDFR-PHIMTYICSA-N 1 0 289.401 -0.712 40 0 CBABRO CC1CC[NH+]([C@H]2[C@@H](CN(C)C)O[C@@H](CO)[C@H]2O)CC1 ZINC000020466036 171209239 /nfs/dbraw/zinc/20/92/39/171209239.db2.gz LIDOBJLELNGKTO-ZOBORPQBSA-N 1 0 272.389 -0.231 40 0 biogenic,in-vitro CBABRO CN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCCCC1 ZINC000020465734 171209426 /nfs/dbraw/zinc/20/94/26/171209426.db2.gz LKAKFPMASSTTNS-MROQNXINSA-N 1 0 258.362 -0.477 40 0 biogenic,in-vitro CBABRO CCN(CC)C(=O)CC[C@H]1CNC(=O)[C@H]2[NH2+]CC[C@H]2N1C ZINC000035442513 172203047 /nfs/dbraw/zinc/20/30/47/172203047.db2.gz ZXEFXIMOAYFKHE-SCRDCRAPSA-N 1 0 296.415 -0.204 40 0 biogenic,in-vitro CBABRO Cn1c2nc(N)n(CC[NH+]3CCCCC3)c2c(=O)[nH]c1=O ZINC000072226874 176343290 /nfs/dbraw/zinc/34/32/90/176343290.db2.gz VCSDOOCFZYZTJM-UHFFFAOYSA-N 1 0 292.343 -0.509 40 0 CBABRO CNC(=O)c1cc(C)nc([C@]2(C)CCCN2C(=O)C[NH3+])n1 ZINC000072388343 176393265 /nfs/dbraw/zinc/39/32/65/176393265.db2.gz UXGUDDWZUZVNSC-AWEZNQCLSA-N 1 0 291.355 -0.059 40 0 CBABRO Cc1nn(C)cc1S(=O)(=O)CCN1CC[NH2+]CC1 ZINC000096524245 419476274 /nfs/dbraw/zinc/47/62/74/419476274.db2.gz ZSZSMKWCFIANIV-UHFFFAOYSA-N 1 0 272.374 -0.593 40 0 CBABRO Cc1cc(NC(=O)[C@H](C)[NH3+])n([C@H]2CCS(=O)(=O)C2)n1 ZINC000072220462 419470486 /nfs/dbraw/zinc/47/04/86/419470486.db2.gz CBGDPRNDOTVXLK-IUCAKERBSA-N 1 0 286.357 -0.163 40 0 CBABRO Cn1cccc(S(=O)(=O)N2CCC([NH3+])CC2)c1=O ZINC000096516502 419473966 /nfs/dbraw/zinc/47/39/66/419473966.db2.gz OEJYGIJGUFHLLM-UHFFFAOYSA-N 1 0 271.342 -0.503 40 0 CBABRO CCNC(=O)c1cn(CC2(O)CC[NH2+]CC2)nn1 ZINC000096530294 419474590 /nfs/dbraw/zinc/47/45/90/419474590.db2.gz AOHTYLDJLODDMX-UHFFFAOYSA-N 1 0 253.306 -0.858 40 0 CBABRO CC(=O)N1CC2(C1)C[N@H+](CC(C)C)C[C@@H]1C[C@@H](O)CN12 ZINC000514289544 420356259 /nfs/dbraw/zinc/35/62/59/420356259.db2.gz NVLGALYYJSSDCW-UONOGXRCSA-N 1 0 281.400 -0.006 40 0 biogenic,in-vitro CBABRO CC[NH+]1CCN([C@@H](CC(=O)OC)C(=O)OC)CC1 ZINC000039280779 260172024 /nfs/dbraw/zinc/17/20/24/260172024.db2.gz QBXQQUVELWBALJ-JTQLQIEISA-N 1 0 258.318 -0.271 40 0 CBABRO OCCOCC[NH2+]Cc1cnc(N2CCOCC2)nc1 ZINC000062717767 262302419 /nfs/dbraw/zinc/30/24/19/262302419.db2.gz TVOQGINKANXLKM-UHFFFAOYSA-N 1 0 282.344 -0.588 40 0 CBABRO CNC(=O)[C@@H]1CN(C(=O)C2CCOCC2)CC[N@H+](C)C1 ZINC000257225456 277013909 /nfs/dbraw/zinc/01/39/09/277013909.db2.gz FGGZBFUENLHDNO-LBPRGKRZSA-N 1 0 283.372 -0.451 40 0 CBABRO C[C@@]1(O)CCOC[C@H]1NCC[NH2+][C@H]1COCC[C@@]1(C)O ZINC000022592136 279174460 /nfs/dbraw/zinc/17/44/60/279174460.db2.gz HGGBXLHXQOKCHV-XJFOESAGSA-N 1 0 288.388 -0.755 40 0 CBABRO Cn1cc(C[N@H+]2CCc3nnc(CO)n3CC2)cn1 ZINC000096084559 279337434 /nfs/dbraw/zinc/33/74/34/279337434.db2.gz BSPFYLCEBJAKHH-UHFFFAOYSA-N 1 0 262.317 -0.438 40 0 CBABRO C[NH+](C)C[C@@H]1CO[C@@H]2CN(C(=O)CS(C)(=O)=O)C[C@H]12 ZINC000306139265 289203389 /nfs/dbraw/zinc/20/33/89/289203389.db2.gz STPARNOXDNNGNL-GMTAPVOTSA-N 1 0 290.385 -0.934 40 0 CBABRO CN1CC[NH+]([C@H]2CCN(C(=O)C3CC3)CC[C@@H]2O)CC1 ZINC000257264653 290056760 /nfs/dbraw/zinc/05/67/60/290056760.db2.gz LVLGCXDGIWWSHY-KBPBESRZSA-N 1 0 281.400 -0.004 40 0 CBABRO Cc1nc([C@H]2COCCN2C(=O)C[NH+](C)C)cc(=O)[nH]1 ZINC000257220465 293347952 /nfs/dbraw/zinc/34/79/52/293347952.db2.gz DKXQLVPGXBDRMI-LLVKDONJSA-N 1 0 280.328 -0.048 40 0 CBABRO Cc1nc([C@@H]2COCCN2C(=O)C[NH3+])cc(=O)[nH]1 ZINC000257236638 302612521 /nfs/dbraw/zinc/61/25/21/302612521.db2.gz HDAVPHMZSLBXQE-VIFPVBQESA-N 1 0 252.274 -0.651 40 0 CBABRO Cc1ncncc1C(=O)N1[C@@H](CC(N)=O)CC[C@H]1C[NH3+] ZINC000257305552 302720339 /nfs/dbraw/zinc/72/03/39/302720339.db2.gz SQNAKEIPWAVNPC-ZJUUUORDSA-N 1 0 277.328 -0.408 40 0 CBABRO O=CN(CCCn1ccnc1)[C@H]1CCS(=O)(=O)C1 ZINC000217396922 567168894 /nfs/dbraw/zinc/16/88/94/567168894.db2.gz YVIIQQLHYYLDDH-NSHDSACASA-N 1 0 271.342 -0.081 40 0 CBABRO COC[C@H]1C[N@H+](C)C2(CN(C(=O)C3CC(O)C3)C2)C1 ZINC000585093997 570251153 /nfs/dbraw/zinc/25/11/53/570251153.db2.gz XMCWGPOBQWQGFF-VOMCLLRMSA-N 1 0 268.357 -0.064 40 0 CBABRO C[N@@H+]1C[C@@H](CO)CC12CN(C(=O)C1CC(O)C1)C2 ZINC000585093937 570251144 /nfs/dbraw/zinc/25/11/44/570251144.db2.gz QLWAHLXIGQWDCF-WHXUTIOJSA-N 1 0 254.330 -0.718 40 0 CBABRO C[NH+](C)C[C@@H]1CCn2nccc2CN1S(C)(=O)=O ZINC000585096973 570251866 /nfs/dbraw/zinc/25/18/66/570251866.db2.gz GGKPCTDEWUNSEE-NSHDSACASA-N 1 0 272.374 -0.021 40 0 CBABRO O[C@@H]1[C@@H](n2cncn2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]C1CCOCC1 ZINC000952844742 790934525 /nfs/dbraw/zinc/93/45/25/790934525.db2.gz QKTRZPZQRUBLRL-NJMOYASZSA-N 1 0 296.327 -0.928 40 0 biogenic,in-vitro CBABRO O[C@@H]1[C@@H](n2cccn2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]C1CCOCC1 ZINC000952844777 790934881 /nfs/dbraw/zinc/93/48/81/790934881.db2.gz IJHJKFRJPVWXEW-XGFWRYKXSA-N 1 0 295.339 -0.323 40 0 biogenic,in-vitro CBABRO O=C(C1CC1)N1CC2(C1)OC(=O)N1CC[NH2+]C[C@H]12 ZINC001549162743 923563259 /nfs/dbraw/zinc/56/32/59/923563259.db2.gz VWBQGBGFXXQOLW-VIFPVBQESA-N 1 0 251.286 -0.599 40 0 CBABRO CC(C)CC[NH2+][C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CO)nn1 ZINC001549160511 923563899 /nfs/dbraw/zinc/56/38/99/923563899.db2.gz FVVAUORHCXXDIJ-YNEHKIRRSA-N 1 0 284.360 -0.466 40 0 CBABRO OC[C@]1(C[NH2+]Cc2cccnc2)C[C@@H](O)[C@@H](O)C1 ZINC000107430810 230393969 /nfs/dbraw/zinc/39/39/69/230393969.db2.gz MLZNMRAWACWABT-CLLJXQQHSA-N 1 0 252.314 -0.335 40 0 biogenic,in-vitro CBABRO CNC(=O)CN1CCO[C@H]2C[N@H+](CC3CC3)C[C@H]21 ZINC000096054337 185075847 /nfs/dbraw/zinc/07/58/47/185075847.db2.gz WZLWWZXMTNXBCL-NEPJUHHUSA-N 1 0 253.346 -0.473 40 0 CBABRO Cn1cc(C(=O)N[C@@H]2C[NH2+][C@@H]3CCCO[C@H]23)cn1 ZINC000096056338 185077964 /nfs/dbraw/zinc/07/79/64/185077964.db2.gz WEHQJECVGZGVIH-MXWKQRLJSA-N 1 0 250.302 -0.331 40 0 CBABRO O=C(NC[C@@H]1CC[C@]2(C[NH2+]CCOC2)O1)c1ccnnc1 ZINC000096063492 185084374 /nfs/dbraw/zinc/08/43/74/185084374.db2.gz BOOFJYAXEQHLAA-GXTWGEPZSA-N 1 0 292.339 -0.256 40 0 CBABRO c1cnc(N2CCOC[C@]3(C[NH2+]CCO3)C2)nc1 ZINC000096076709 185089593 /nfs/dbraw/zinc/08/95/93/185089593.db2.gz USICMJJUULYOAE-LBPRGKRZSA-N 1 0 250.302 -0.328 40 0 CBABRO CCS(=O)(=O)N1C[C@@H]2CN(C(=O)C[NH+](C)C)C[C@H]2C1 ZINC000096080801 185090478 /nfs/dbraw/zinc/09/04/78/185090478.db2.gz GKTHWSNPWFEDFR-QWRGUYRKSA-N 1 0 289.401 -0.712 40 0 CBABRO CS(=O)(=O)c1cc(N2CCC([NH3+])CC2)ncn1 ZINC000096517228 136520805 /nfs/dbraw/zinc/52/08/05/136520805.db2.gz ZJXMXKCELRIPLC-UHFFFAOYSA-N 1 0 256.331 -0.192 40 0 CBABRO Cn1c2[nH]c(-n3ccc(=[NH2+])cc3)nc2c(=O)n(C)c1=O ZINC000017064363 282587521 /nfs/dbraw/zinc/58/75/21/282587521.db2.gz NZXOXFICEVNNIJ-UHFFFAOYSA-N 1 0 272.268 -0.770 40 0 CBABRO C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000001576271 351303651 /nfs/dbraw/zinc/30/36/51/351303651.db2.gz AYWFMKWBFAEGFI-XCBNKYQSSA-N 1 0 251.286 -0.748 40 0 CBABRO O=CN1CCN(C[C@@H](O)C[NH+]2CCCCC2)CC1 ZINC000001691113 351305663 /nfs/dbraw/zinc/30/56/63/351305663.db2.gz GAUYDPLFKRENDX-ZDUSSCGKSA-N 1 0 255.362 -0.393 40 0 in-vitro CBABRO Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](C[NH3+])O1 ZINC000003581934 351314142 /nfs/dbraw/zinc/31/41/42/351314142.db2.gz WUGWUQVMPOHXKQ-ACZMJKKPSA-N 1 0 250.262 -0.984 40 0 in-vitro CBABRO O=C(C[NH2+]C[C@H]1CCCO1)N[C@H]1CCS(=O)(=O)C1 ZINC000036724828 351391909 /nfs/dbraw/zinc/39/19/09/351391909.db2.gz UYGHIYQRLPKUBX-VHSXEESVSA-N 1 0 276.358 -0.942 40 0 CBABRO C[C@@H](O)CN(C[C@@H](C)O)CN1CC[NH+](C[C@H](C)O)CC1 ZINC000019326842 351348944 /nfs/dbraw/zinc/34/89/44/351348944.db2.gz SAMYSSLHBYZUEG-BFHYXJOUSA-N 1 0 289.420 -0.994 40 0 CBABRO COC(=O)CC[NH+](CCC(=O)OC)CCN1CC1 ZINC000019365978 351349066 /nfs/dbraw/zinc/34/90/66/351349066.db2.gz PACSQIVGCKMWPP-UHFFFAOYSA-N 1 0 258.318 -0.270 40 0 CBABRO CCCOC[C@H](O)CNCC[NH2+]C[C@H](O)COCCC ZINC000022947455 351357668 /nfs/dbraw/zinc/35/76/68/351357668.db2.gz WOWNKDYHQPHOAE-OKILXGFUSA-N 1 0 292.420 -0.259 40 0 CBABRO COC(=O)c1c(C)[nH]nc1S(=O)(=O)N1CC[C@@H]([NH3+])C1 ZINC000096517051 351774900 /nfs/dbraw/zinc/77/49/00/351774900.db2.gz UIVSIDCNIJLMNN-SSDOTTSWSA-N 1 0 288.329 -0.774 40 0 CBABRO COCc1cc(=O)n(C)c(N2CCC[C@@H]([NH3+])C2)n1 ZINC000096516811 351774920 /nfs/dbraw/zinc/77/49/20/351774920.db2.gz SOGYMIHDXLGUIS-SECBINFHSA-N 1 0 252.318 -0.146 40 0 CBABRO Cn1cnnc1S(=O)(=O)C1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000095908533 351772346 /nfs/dbraw/zinc/77/23/46/351772346.db2.gz WURYBDBOQAYFRX-JVHMLUBASA-N 1 0 256.331 -0.128 40 0 CBABRO CN1c2ccccc2[C@]2(C[C@@H]2C(=O)NCC[NH3+])C1=O ZINC000096243445 351774093 /nfs/dbraw/zinc/77/40/93/351774093.db2.gz SLELVYWBQPXNDR-YGRLFVJLSA-N 1 0 259.309 -0.004 40 0 CBABRO O=S1(=O)N(CC(F)(F)F)CCN1[C@@H]1CC[NH2+]C1 ZINC000218570257 352234746 /nfs/dbraw/zinc/23/47/46/352234746.db2.gz PVGDJURZZQQRQD-SSDOTTSWSA-N 1 0 273.280 -0.227 40 0 CBABRO CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)C[NH3+] ZINC000218579149 352235739 /nfs/dbraw/zinc/23/57/39/352235739.db2.gz DXPIRRZIEDDFJH-DCAQKATOSA-N 1 0 258.318 -0.008 40 0 CBABRO COc1ncc(C[NH2+][C@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218761480 352235745 /nfs/dbraw/zinc/23/57/45/352235745.db2.gz XMFRVXMRPWHRDC-SNVBAGLBSA-N 1 0 277.284 -0.006 40 0 CBABRO CN1CCN(c2cc(N3CC[NH2+]CC3)ncn2)CC1 ZINC000217512325 352233069 /nfs/dbraw/zinc/23/30/69/352233069.db2.gz VKITZJZTDKSASF-UHFFFAOYSA-N 1 0 262.361 -0.362 40 0 CBABRO CNC(=O)[C@]1(C)CN(C(=O)C2CC[NH2+]CC2)CCO1 ZINC000257299449 352386169 /nfs/dbraw/zinc/38/61/69/352386169.db2.gz RQCSZQRMIKTBRO-ZDUSSCGKSA-N 1 0 269.345 -0.651 40 0 CBABRO Cn1cnc2c1[C@@H](COCCN1CCOCC1)C[NH2+]C2 ZINC000306127583 352752560 /nfs/dbraw/zinc/75/25/60/352752560.db2.gz GCVSUQVXUZDOFG-GFCCVEGCSA-N 1 0 280.372 -0.044 40 0 CBABRO CS(=O)(=O)N1CCC[C@@H](n2cc(C[NH3+])nn2)C1 ZINC000409424808 353927952 /nfs/dbraw/zinc/92/79/52/353927952.db2.gz IJTJQMJKAQFVLX-SECBINFHSA-N 1 0 259.335 -0.667 40 0 CBABRO Cc1ccc(C[NH2+]CCN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 ZINC000575421209 354935487 /nfs/dbraw/zinc/93/54/87/354935487.db2.gz NQHOPJGYRFCMRS-ZIAGYGMSSA-N 1 0 298.408 -0.168 40 0 CBABRO CNC(=O)CC[C@@]1(OC)CCCN(C(=O)C[NH3+])C1 ZINC000585275807 355046288 /nfs/dbraw/zinc/04/62/88/355046288.db2.gz JTUWHXVZEHLFFF-LBPRGKRZSA-N 1 0 257.334 -0.521 40 0 CBABRO CC(=O)N1CCC(O)(C[N@@H+]2CCC[C@](C)(C(N)=O)C2)CC1 ZINC000585262955 355046797 /nfs/dbraw/zinc/04/67/97/355046797.db2.gz FRQOPJYHKGOWJP-AWEZNQCLSA-N 1 0 297.399 -0.053 40 0 CBABRO C[NH2+]C[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O ZINC000585291364 355049138 /nfs/dbraw/zinc/04/91/38/355049138.db2.gz OFQRPAUWEPBEOB-NEPJUHHUSA-N 1 0 286.353 -0.998 40 0 CBABRO CCOC(=O)[C@H]1N=c2cnc(OC)cc2=C1C[NH+](C)C ZINC000329043642 202166919 /nfs/dbraw/zinc/16/69/19/202166919.db2.gz STBNGADQJFUZSK-ZDUSSCGKSA-N 1 0 277.324 -0.633 40 0 CBABRO NC(=O)C[C@H]1CC[C@@H](C[NH3+])N1C(=O)c1cncs1 ZINC000257284742 283484848 /nfs/dbraw/zinc/48/48/48/283484848.db2.gz PECFOHTUUIXQEY-SFYZADRCSA-N 1 0 268.342 -0.050 40 0 CBABRO CC(C)C[N@H+]1C[C@@H]2[C@H](C1)OCC(=O)N2CC(N)=O ZINC000067897689 372765853 /nfs/dbraw/zinc/76/58/53/372765853.db2.gz ZADVCLCTBRZNDW-ZJUUUORDSA-N 1 0 255.318 -0.961 40 0 biogenic,in-vitro CBABRO CNC(=O)CCc1cncc([C@@H]2C[NH2+]CCO2)n1 ZINC000205673564 372864838 /nfs/dbraw/zinc/86/48/38/372864838.db2.gz ZIEWKKZJTIOHPQ-NSHDSACASA-N 1 0 250.302 -0.184 40 0 CBABRO CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(N)C[NH3+] ZINC000242722945 372881928 /nfs/dbraw/zinc/88/19/28/372881928.db2.gz XZENJZYTTXWSKX-HBNTYKKESA-N 1 0 258.318 -0.008 40 0 CBABRO CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(C[NH3+])CO ZINC000242648956 372882434 /nfs/dbraw/zinc/88/24/34/372882434.db2.gz RMOFMFALAKCNGT-XQQFMLRXSA-N 1 0 299.348 -0.137 40 0 CBABRO CNC(=O)[C@@]1(C)CN(C(=O)C2CC[NH2+]CC2)CCO1 ZINC000257299448 372903000 /nfs/dbraw/zinc/90/30/00/372903000.db2.gz RQCSZQRMIKTBRO-CYBMUJFWSA-N 1 0 269.345 -0.651 40 0 CBABRO CNC(=O)[C@@H]1CN(c2ccnc(C)n2)CC[N@H+](C)C1 ZINC000257264431 372903041 /nfs/dbraw/zinc/90/30/41/372903041.db2.gz LUHZAYKPAREWKR-NSHDSACASA-N 1 0 263.345 -0.101 40 0 CBABRO CCCS(=O)(=O)N1CC[C@@](O)(C[NH+](C)C)C1 ZINC000257299891 372903446 /nfs/dbraw/zinc/90/34/46/372903446.db2.gz RSBWULURWZGFCR-SNVBAGLBSA-N 1 0 250.364 -0.275 40 0 CBABRO CC(C)C[N@@H+]1C[C@@H]2C[C@@H](O)CN2C2(CN(CCCO)C2)C1 ZINC000514290305 373754835 /nfs/dbraw/zinc/75/48/35/373754835.db2.gz WUJMLKYJYOZQAX-LSDHHAIUSA-N 1 0 297.443 -0.170 40 0 biogenic,in-vitro CBABRO Cc1nn(C)cc1S(=O)(=O)N1C[C@@H](O)[C@H]([NH+](C)C)C1 ZINC000257203396 190011880 /nfs/dbraw/zinc/01/18/80/190011880.db2.gz APVGFDAGGSWGGL-NXEZZACHSA-N 1 0 288.373 -0.976 40 0 CBABRO CNC(=O)[C@@H]1CN(Cc2cnn(C)c2)CC[N@H+](C)C1 ZINC000257224447 190015377 /nfs/dbraw/zinc/01/53/77/190015377.db2.gz FBWHYPATEXKKBV-LBPRGKRZSA-N 1 0 265.361 -0.470 40 0 CBABRO CNC(=O)[C@H]1CN(Cc2cnn(C)c2)CC[N@H+](C)C1 ZINC000257224446 190015661 /nfs/dbraw/zinc/01/56/61/190015661.db2.gz FBWHYPATEXKKBV-GFCCVEGCSA-N 1 0 265.361 -0.470 40 0 CBABRO Cn1ccnc1CN1CC[N@H+](C)C[C@@H](C(N)=O)C1 ZINC000257235426 190017110 /nfs/dbraw/zinc/01/71/10/190017110.db2.gz GXUPCKMNVCTNOZ-SNVBAGLBSA-N 1 0 251.334 -0.731 40 0 CBABRO C[NH+](C)[C@@H]1CN(C(=O)C(C)(C)n2cncn2)C[C@H]1O ZINC000257257582 190021427 /nfs/dbraw/zinc/02/14/27/190021427.db2.gz KQGOSTYOKPLKBP-NXEZZACHSA-N 1 0 267.333 -0.854 40 0 CBABRO Cc1ncc(C(=O)N2[C@@H](CC(N)=O)CC[C@H]2C[NH3+])c(C)n1 ZINC000257294457 190028420 /nfs/dbraw/zinc/02/84/20/190028420.db2.gz QUGUWLAJCLECKI-MNOVXSKESA-N 1 0 291.355 -0.099 40 0 CBABRO Cc1cc(C(=O)N2C[C@@H](O)[C@H]([NH+](C)C)C2)[nH]c(=O)n1 ZINC000257319891 190033273 /nfs/dbraw/zinc/03/32/73/190033273.db2.gz VUMGAFJKKKVNME-NXEZZACHSA-N 1 0 266.301 -0.762 40 0 CBABRO CCC[N@@H+]1C[C@@H](O)[C@](O)(CNC(=O)c2cscn2)C1 ZINC000257329110 190035099 /nfs/dbraw/zinc/03/50/99/190035099.db2.gz XIMFMIGYJBZZFJ-PWSUYJOCSA-N 1 0 285.369 -0.310 40 0 CBABRO NC(=O)C[C@H]1CC[C@@H](C[NH3+])N1C(=O)c1ncc[nH]1 ZINC000257331750 190035701 /nfs/dbraw/zinc/03/57/01/190035701.db2.gz XUCKJTHLWZADOS-SFYZADRCSA-N 1 0 251.290 -0.783 40 0 CBABRO CC(=O)N[C@@H]1CN(C(=O)CC[NH+]2CCCCCC2)C[C@H]1O ZINC000257334543 190036150 /nfs/dbraw/zinc/03/61/50/190036150.db2.gz YGJPNBARWCJVDO-ZIAGYGMSSA-N 1 0 297.399 -0.040 40 0 CBABRO COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)C[NH3+])cc1 ZINC000252514323 256690323 /nfs/dbraw/zinc/69/03/23/256690323.db2.gz CGGWYKDEXDZBRG-WOPDTQHZSA-N 1 0 270.354 -0.138 40 0 CBABRO CCn1ncc(S(=O)(=O)CCN2CC[NH2+]CC2)c1C ZINC000096524247 256731452 /nfs/dbraw/zinc/73/14/52/256731452.db2.gz CCBZVXKFJYRQCA-UHFFFAOYSA-N 1 0 286.401 -0.110 40 0 CBABRO COc1cccc(CNC(=O)C(=O)NCC[NH+](C)C)c1 ZINC000009910020 260037808 /nfs/dbraw/zinc/03/78/08/260037808.db2.gz VNZFTJXSLMHPQL-UHFFFAOYSA-N 1 0 279.340 -0.011 40 0 CBABRO COc1nn(C)cc1C(=O)N1CCN(CC[NH3+])CC1 ZINC000038478315 174141795 /nfs/dbraw/zinc/14/17/95/174141795.db2.gz IECQNWIIANKLRX-UHFFFAOYSA-N 1 0 267.333 -0.855 40 0 CBABRO Cn1cc(C[NH2+][C@@H]2[C@@H](c3cncnc3)C[C@@H](O)[C@H]2O)cn1 ZINC000072321888 176368777 /nfs/dbraw/zinc/36/87/77/176368777.db2.gz KAHZDRGIJGNAAK-AAVRWANBSA-N 1 0 289.339 -0.422 40 0 biogenic,in-vitro CBABRO CN(C)C(=O)c1cnn(CC2CC[NH+](CC(N)=O)CC2)c1 ZINC000072367803 176382281 /nfs/dbraw/zinc/38/22/81/176382281.db2.gz ZQWBAWGLLFTSLH-UHFFFAOYSA-N 1 0 293.371 -0.218 40 0 CBABRO COCC(=O)NC[C@H]1OC[C@@H]([NH2+]Cc2ccncc2)[C@@H]1O ZINC000077265360 177246774 /nfs/dbraw/zinc/24/67/74/177246774.db2.gz OFUCECREWCLUIJ-BZPMIXESSA-N 1 0 295.339 -0.938 40 0 biogenic,in-vitro CBABRO C[N@H+](CCO)CCCNc1nc2ccccc2[n+]([O-])n1 ZINC000255189754 544515119 /nfs/dbraw/zinc/51/51/19/544515119.db2.gz RVDWGQMLKKDPFQ-UHFFFAOYSA-N 1 0 277.328 -0.011 40 0 CBABRO COc1ccc(CNC(=O)C(=O)NCC[NH+](C)C)cc1 ZINC000009909990 419405878 /nfs/dbraw/zinc/40/58/78/419405878.db2.gz IAMXVNFSEOCIFT-UHFFFAOYSA-N 1 0 279.340 -0.011 40 0 CBABRO Cn1nnnc1SCC[NH2+]Cc1cnc(N)nc1 ZINC000062717376 419459605 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CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1([NH3+])CO ZINC000242495138 419591531 /nfs/dbraw/zinc/59/15/31/419591531.db2.gz FWHPYDQFHGEZJF-QJPTWQEYSA-N 1 0 285.321 -0.385 40 0 CBABRO CC1CC[NH+](CC(=O)N2CCO[C@@](C)(C(N)=O)C2)CC1 ZINC000257201722 419597291 /nfs/dbraw/zinc/59/72/91/419597291.db2.gz AITROYNHJSUZME-CQSZACIVSA-N 1 0 283.372 -0.179 40 0 CBABRO CC[NH+](CC)C[C@@H]1OC[C@@H](NS(C)(=O)=O)[C@H]1O ZINC000514289332 420357915 /nfs/dbraw/zinc/35/79/15/420357915.db2.gz QMIBMFORLSVKHA-KXUCPTDWSA-N 1 0 266.363 -0.994 40 0 biogenic,in-vitro CBABRO CC(=O)N[C@@H]1C[N@H+](CC2(O)CCCCC2)C[C@H]1O ZINC000257239599 277049317 /nfs/dbraw/zinc/04/93/17/277049317.db2.gz HQBOJPVDXGVQEE-VXGBXAGGSA-N 1 0 256.346 -0.137 40 0 CBABRO COC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)[C@H]2CC[C@@H]1[N@H+]2C ZINC000012672111 277387207 /nfs/dbraw/zinc/38/72/07/277387207.db2.gz GFZRMTCBJHINDD-OJOKCITNSA-N 1 0 255.270 -0.390 40 0 in-vitro CBABRO C[C@@]1(O)CCOC[C@H]1NCC[NH2+][C@@H]1COCC[C@]1(C)O ZINC000022592141 279174327 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O=C(COC[C@@]12C[NH2+]C[C@@H]1COC2)N1CCCC1 ZINC000306139881 201842847 /nfs/dbraw/zinc/84/28/47/201842847.db2.gz UDJKNZJZQRUQPB-YPMHNXCESA-N 1 0 254.330 -0.139 40 0 CBABRO CN1CCC([NH2+]C[C@]2(CO)C[C@@H](O)[C@@H](O)C2)CC1 ZINC000107430784 186174516 /nfs/dbraw/zinc/17/45/16/186174516.db2.gz VVTOFDPELUVSDP-ITGUQSILSA-N 1 0 258.362 -0.836 40 0 biogenic,in-vitro CBABRO CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H]([NH+](CC)CC)[C@H]1O ZINC000012483662 351333968 /nfs/dbraw/zinc/33/39/68/351333968.db2.gz WBTCBTGRWJHLJS-PZWNZHSQSA-N 1 0 287.360 -0.500 40 0 biogenic,in-vitro CBABRO NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1 ZINC000001569739 351303999 /nfs/dbraw/zinc/30/39/99/351303999.db2.gz QWKXKQOEFDFKMB-NWDGAFQWSA-N 1 0 261.325 -0.049 40 0 CBABRO CC(=O)c1ccccc1OC[C@@H](O)C[NH+](CCO)CCO ZINC000002701391 351309904 /nfs/dbraw/zinc/30/99/04/351309904.db2.gz UANTYFAWWZEVRP-ZDUSSCGKSA-N 1 0 297.351 -0.085 40 0 CBABRO NC(=O)C[N@H+]1[C@@H]2CC[C@H]1CC(NC(=O)C1CC1)C2 ZINC000004400109 351318875 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[NH3+]CC(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1 ZINC000205695842 352229030 /nfs/dbraw/zinc/22/90/30/352229030.db2.gz PTHRGQMBSVRVDB-RKDXNWHRSA-N 1 0 263.288 -0.752 40 0 CBABRO O=C([C@@H]1CCc2n[nH]c(=O)cc2C1)N1CC[NH2+]CC1 ZINC000217568352 352233269 /nfs/dbraw/zinc/23/32/69/352233269.db2.gz LIGZYNOEKSOZKX-SECBINFHSA-N 1 0 262.313 -0.693 40 0 CBABRO C[NH+]1CCC(N2C[C@@H](O)[C@H](NC(=O)c3ccn[nH]3)C2)CC1 ZINC000257305495 352386076 /nfs/dbraw/zinc/38/60/76/352386076.db2.gz SQHAVUCRJOAQDN-CHWSQXEVSA-N 1 0 293.371 -0.721 40 0 CBABRO CNC(=O)[C@]1(c2cnccn2)CCCN1C(=O)C[NH2+]C ZINC000257304782 352386210 /nfs/dbraw/zinc/38/62/10/352386210.db2.gz SNCVTUBXUYYWLH-CYBMUJFWSA-N 1 0 277.328 -0.740 40 0 CBABRO Cn1ncc(C[NH3+])c1COCCN1CCOCC1 ZINC000408717339 353927258 /nfs/dbraw/zinc/92/72/58/353927258.db2.gz YPIVXHROQXJTHA-UHFFFAOYSA-N 1 0 254.334 -0.272 40 0 CBABRO CS(=O)(=O)N1CCC[C@@H]1Cn1cc(C[NH3+])nn1 ZINC000409425379 353927796 /nfs/dbraw/zinc/92/77/96/353927796.db2.gz LIXSVLDQPXEOFO-SECBINFHSA-N 1 0 259.335 -0.839 40 0 CBABRO O=S1(=O)C[C@H](NCC[NH2+]Cc2ccccc2)[C@H](O)C1 ZINC000575421502 354935592 /nfs/dbraw/zinc/93/55/92/354935592.db2.gz QUHZNQIXBQVUKV-QWHCGFSZSA-N 1 0 284.381 -0.476 40 0 CBABRO CC(C)(C)OC(=O)N1CC(O)(CC(=O)N2CC[NH2+]CC2)C1 ZINC000575624127 354937655 /nfs/dbraw/zinc/93/76/55/354937655.db2.gz JCUFXIQTILVBJL-UHFFFAOYSA-N 1 0 299.371 -0.210 40 0 CBABRO CC(C)[NH2+]C[C@H]1O[C@@H]2C[C@@H](CC(=O)NC3CC3)O[C@@H]2[C@@H]1O ZINC000604381732 355724567 /nfs/dbraw/zinc/72/45/67/355724567.db2.gz LZKVMAABOQJVTL-PRSHDEELSA-N 1 0 298.383 -0.061 40 0 biogenic,in-vitro CBABRO Cn1cc2c(n1)[C@@H](C(=O)N1CCOCC1)C[NH2+]C2 ZINC000072352159 294326339 /nfs/dbraw/zinc/32/63/39/294326339.db2.gz WNAIGFVFIKOKSF-JTQLQIEISA-N 1 0 250.302 -0.534 40 0 CBABRO CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(N)C[NH3+] ZINC000252514505 372897178 /nfs/dbraw/zinc/89/71/78/372897178.db2.gz CRJMXHAJWOXCEO-IJLUTSLNSA-N 1 0 284.337 -0.418 40 0 CBABRO CC(=O)N1CCC([N@@H+]2C[C@@H]3NC(=O)CO[C@H]3C2)CC1 ZINC000257227424 372902955 /nfs/dbraw/zinc/90/29/55/372902955.db2.gz FPEZDKVQZRZTMY-RYUDHWBXSA-N 1 0 267.329 -0.804 40 0 CBABRO CC(C)CN1C[C@@]23C[NH2+]C[C@@H](C[C@@H]2S1(=O)=O)O3 ZINC000306145119 372967348 /nfs/dbraw/zinc/96/73/48/372967348.db2.gz ZYRZPYOPMNXMSU-VWYCJHECSA-N 1 0 260.359 -0.213 40 0 CBABRO CCc1cc(C(=O)N2CC[N@H+](C)C[C@@H](C(=O)NC)C2)on1 ZINC000257218829 190013577 /nfs/dbraw/zinc/01/35/77/190013577.db2.gz DENSITRJWFAQSK-SNVBAGLBSA-N 1 0 294.355 -0.013 40 0 CBABRO CNC(=O)[C@H]1CN(C(=O)C2CCOCC2)CC[N@H+](C)C1 ZINC000257225455 190015801 /nfs/dbraw/zinc/01/58/01/190015801.db2.gz FGGZBFUENLHDNO-GFCCVEGCSA-N 1 0 283.372 -0.451 40 0 CBABRO CC(C)n1nccc1C(=O)N[C@H]1C[N@H+](C)C[C@H]1C(N)=O ZINC000257230275 190016558 /nfs/dbraw/zinc/01/65/58/190016558.db2.gz GBNLRSADRRNNJK-ZJUUUORDSA-N 1 0 279.344 -0.391 40 0 CBABRO COCC(=O)N[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1O ZINC000257224940 190015119 /nfs/dbraw/zinc/01/51/19/190015119.db2.gz FEAZDJIIPCLVOE-CHWSQXEVSA-N 1 0 264.325 -0.006 40 0 CBABRO CCn1nc(C(=O)N2CC[N@H+](C)C[C@@H](C(N)=O)C2)cc1C ZINC000257265099 190023596 /nfs/dbraw/zinc/02/35/96/190023596.db2.gz LXIBXFWZNUFLGS-LLVKDONJSA-N 1 0 293.371 -0.299 40 0 CBABRO Cc1n[nH]c(C)c1CC(=O)N1CC[N@@H+](C)C[C@@H](C(N)=O)C1 ZINC000257256988 190021854 /nfs/dbraw/zinc/02/18/54/190021854.db2.gz KNQQLIAHADPXHL-LLVKDONJSA-N 1 0 293.371 -0.555 40 0 CBABRO CC(=O)N1CCC[C@H]1C(=O)N1CC[C@@](O)(C[NH+](C)C)C1 ZINC000257276708 190025890 /nfs/dbraw/zinc/02/58/90/190025890.db2.gz NUVORNIETWEZLY-GXTWGEPZSA-N 1 0 283.372 -0.478 40 0 CBABRO CC(=O)N1CCC[C@@H]1C(=O)N1CC[C@](O)(C[NH+](C)C)C1 ZINC000257276710 190025147 /nfs/dbraw/zinc/02/51/47/190025147.db2.gz NUVORNIETWEZLY-OCCSQVGLSA-N 1 0 283.372 -0.478 40 0 CBABRO CCN(CC)S(=O)(=O)N1CC[C@@](O)(C[NH+](C)C)C1 ZINC000257313349 190031738 /nfs/dbraw/zinc/03/17/38/190031738.db2.gz USAWMVMVYNTJMW-LLVKDONJSA-N 1 0 279.406 -0.429 40 0 CBABRO COCCn1cnnc1C1CC[NH+]([C@@H]2COC[C@H]2O)CC1 ZINC000257292734 190027992 /nfs/dbraw/zinc/02/79/92/190027992.db2.gz 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/nfs/dbraw/zinc/03/50/54/190035054.db2.gz WYHQZKPTOQIFHC-LBPRGKRZSA-N 1 0 267.333 -0.610 40 0 CBABRO Cn1nccc1CCC(=O)N1CC[N@H+](C)C[C@@H](C(N)=O)C1 ZINC000257331058 190035289 /nfs/dbraw/zinc/03/52/89/190035289.db2.gz XRFILHAOQAOBAI-LLVKDONJSA-N 1 0 293.371 -0.772 40 0 CBABRO Cn1nccc1CCC(=O)N1CC[N@H+](C)C[C@H](C(N)=O)C1 ZINC000257331059 190035493 /nfs/dbraw/zinc/03/54/93/190035493.db2.gz XRFILHAOQAOBAI-NSHDSACASA-N 1 0 293.371 -0.772 40 0 CBABRO O=C(N[C@@H]1C[N@H+](C2CCOCC2)C[C@H]1O)c1cnccn1 ZINC000257333039 190035519 /nfs/dbraw/zinc/03/55/19/190035519.db2.gz XZVIWNMBYBVVIR-CHWSQXEVSA-N 1 0 292.339 -0.570 40 0 CBABRO C[N@@H+]1CCN(Cc2cscn2)C[C@@H](C(N)=O)C1 ZINC000257331260 190035921 /nfs/dbraw/zinc/03/59/21/190035921.db2.gz XSBBVCXSNJGNQV-VIFPVBQESA-N 1 0 254.359 -0.008 40 0 CBABRO C[NH+](C)[C@@H]1CN(C(=O)c2cnn3cccnc23)C[C@H]1O ZINC000257341133 190037340 /nfs/dbraw/zinc/03/73/40/190037340.db2.gz ZIYBTOMUROFEPC-GHMZBOCLSA-N 1 0 275.312 -0.524 40 0 CBABRO Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](C[NH3+])O1 ZINC000004822620 170023727 /nfs/dbraw/zinc/02/37/27/170023727.db2.gz WUGWUQVMPOHXKQ-DSYKOEDSSA-N 1 0 250.262 -0.984 40 0 in-vitro CBABRO CC(=O)NCCNc1cc([C@H]2C[NH2+]CCO2)nc(C)n1 ZINC000072386942 176392737 /nfs/dbraw/zinc/39/27/37/176392737.db2.gz XLTLTGGBALWARQ-GFCCVEGCSA-N 1 0 279.344 -0.006 40 0 CBABRO CS(=O)(=O)NC[C@H]1OC[C@@H]([NH2+]C2CCCC2)[C@@H]1O ZINC000077264488 177246645 /nfs/dbraw/zinc/24/66/45/177246645.db2.gz BRVCEELCUWZHAG-MXWKQRLJSA-N 1 0 278.374 -0.804 40 0 biogenic,in-vitro CBABRO Nc1ncnc2c1ncn2[C@@H]1C[C@@H]([NH3+])[C@H](CO)O1 ZINC000005488404 419405994 /nfs/dbraw/zinc/40/59/94/419405994.db2.gz MVAJRASUDLEWKZ-VQVTYTSYSA-N 1 0 250.262 -0.984 40 0 CBABRO NC(=O)CO[C@@H]1CO[C@@H]2[C@@H]([NH2+]Cc3ccccc3)CO[C@H]12 ZINC000004236452 419407754 /nfs/dbraw/zinc/40/77/54/419407754.db2.gz RUPBVSMPXPIUIT-CTHBEMJXSA-N 1 0 292.335 -0.187 40 0 biogenic,in-vitro CBABRO Cn1nnnc1SCCC[NH2+]Cc1cnc(N)nc1 ZINC000062717392 419460665 /nfs/dbraw/zinc/46/06/65/419460665.db2.gz LKDVCUKGVSXHJV-UHFFFAOYSA-N 1 0 280.361 -0.146 40 0 CBABRO COCC(=O)NC[C@H]1OC[C@@H]([NH2+]C2CCCC2)[C@@H]1O ZINC000096296096 419472130 /nfs/dbraw/zinc/47/21/30/419472130.db2.gz YVAMDVOCWVBNGY-WZRBSPASSA-N 1 0 272.345 -0.591 40 0 biogenic,in-vitro CBABRO CN(C)S(=O)(=O)N1Cc2cncn2[C@H](C[NH+](C)C)C1 ZINC000306133042 419614328 /nfs/dbraw/zinc/61/43/28/419614328.db2.gz LZWMMEIGUNRLBJ-LLVKDONJSA-N 1 0 287.389 -0.392 40 0 CBABRO CC(=O)N1C[C@@H]2C[C@@H](O)C[N@H+]2C2(CN(C(C)C)C2)C1 ZINC000514288606 420357055 /nfs/dbraw/zinc/35/70/55/420357055.db2.gz DGWCCAKMOCKSIP-QWHCGFSZSA-N 1 0 267.373 -0.254 40 0 biogenic,in-vitro CBABRO CN(C[C@]1(O)CCCN(c2ncccn2)C1)C(=O)C[NH3+] ZINC000257233017 273851256 /nfs/dbraw/zinc/85/12/56/273851256.db2.gz GNKCZXHZYUMEBO-CYBMUJFWSA-N 1 0 279.344 -0.775 40 0 CBABRO CN1CCN(CC2(S(C)(=O)=O)CC[NH2+]CC2)CC1 ZINC000217931015 290041415 /nfs/dbraw/zinc/04/14/15/290041415.db2.gz PEFGKQFXFVTICZ-UHFFFAOYSA-N 1 0 275.418 -0.599 40 0 CBABRO O=C(C[C@@H]1OC[C@H]2C[NH2+]CC[C@H]21)N1CCOCC1 ZINC000306131985 295541792 /nfs/dbraw/zinc/54/17/92/295541792.db2.gz KUUOJOWUFRGXIX-UTUOFQBUSA-N 1 0 254.330 -0.140 40 0 CBABRO [NH3+]CCCCCCN1C(=O)N[C@H]2CS(=O)(=O)C[C@H]21 ZINC000040167830 303375124 /nfs/dbraw/zinc/37/51/24/303375124.db2.gz VYGIGXBEOSNAOD-VHSXEESVSA-N 1 0 275.374 -0.304 40 0 CBABRO COC(=O)c1ccc(F)cc1S(=O)(=O)NCC[NH3+] ZINC000096529964 534181549 /nfs/dbraw/zinc/18/15/49/534181549.db2.gz HBUKZJKZLXRXPN-UHFFFAOYSA-N 1 0 276.289 -0.151 40 0 CBABRO Cn1cc(CN2C[C@@H]3[C@H](C2)OCCN3CC[NH+](C)C)cn1 ZINC000096054296 185075875 /nfs/dbraw/zinc/07/58/75/185075875.db2.gz JVOWQNBQLXUTRZ-CABCVRRESA-N 1 0 293.415 -0.133 40 0 CBABRO Cn1cc(C(=O)NC[C@H]2OC[C@@H]3CC[NH2+]C[C@@H]32)cn1 ZINC000096056284 185076996 /nfs/dbraw/zinc/07/69/96/185076996.db2.gz MCCPIZCXYNIINN-ZMLRMANQSA-N 1 0 264.329 -0.226 40 0 CBABRO O=C(NC[C@H]1CC[C@@]2(C[NH2+]CCOC2)O1)c1ccnnc1 ZINC000096063495 185083781 /nfs/dbraw/zinc/08/37/81/185083781.db2.gz BOOFJYAXEQHLAA-OCCSQVGLSA-N 1 0 292.339 -0.256 40 0 CBABRO Cn1c(=O)c2ccc([C@@H]3C[NH2+]CCO3)nc2n(C)c1=O ZINC000072344481 282560082 /nfs/dbraw/zinc/56/00/82/282560082.db2.gz UHJBVMRXYRSPEM-JTQLQIEISA-N 1 0 276.296 -0.707 40 0 CBABRO CCc1cc(=O)n2nc(N3CCC([NH3+])CC3)[nH]c2n1 ZINC000110755376 186321436 /nfs/dbraw/zinc/32/14/36/186321436.db2.gz UNTFFSGCYAGRHQ-UHFFFAOYSA-N 1 0 262.317 -0.093 40 0 CBABRO CC(C)[C@](O)(C(=O)OCC1=CC[N@@H+]2CC[C@@H](O)[C@@H]12)[C@H](C)O ZINC000000525679 351301397 /nfs/dbraw/zinc/30/13/97/351301397.db2.gz SFVVQRJOGUKCEG-XTWPYSKKSA-N 1 0 299.367 -0.327 40 0 in-vitro CBABRO CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[NH3+] ZINC000002556609 351309147 /nfs/dbraw/zinc/30/91/47/351309147.db2.gz ZWDVBDLGFUJMJV-NSHDSACASA-N 1 0 266.297 -0.059 40 0 CBABRO Cn1c2c(nc1-[n+]1ccccc1)n(C)c(=O)n(C)c2=O ZINC000013207336 351336166 /nfs/dbraw/zinc/33/61/66/351336166.db2.gz JJXWGWUCIPJNLX-UHFFFAOYSA-N 1 0 272.288 -0.753 40 0 CBABRO CC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)NCCCOC ZINC000006953151 351325233 /nfs/dbraw/zinc/32/52/33/351325233.db2.gz HLKBIGBONRCARE-NSHDSACASA-N 1 0 271.361 -0.260 40 0 CBABRO [NH3+]CCCC(=O)N1CCOCCOCCOCC1 ZINC000039988483 351414417 /nfs/dbraw/zinc/41/44/17/351414417.db2.gz ANSSBIGVJUHXAW-UHFFFAOYSA-N 1 0 260.334 -0.383 40 0 CBABRO O=C(C1=NO[C@]2(C1)CCC[NH2+]C2)N1CCNC(=O)CC1 ZINC000096268197 351775195 /nfs/dbraw/zinc/77/51/95/351775195.db2.gz SJMPUSJBULHAPY-ZDUSSCGKSA-N 1 0 280.328 -0.767 40 0 CBABRO Cn1ccnc1C(=O)N[C@@H]1C[NH2+][C@@H]2CCCO[C@H]12 ZINC000096056347 351771872 /nfs/dbraw/zinc/77/18/72/351771872.db2.gz JZLFBXNWMQTWQU-BBBLOLIVSA-N 1 0 250.302 -0.331 40 0 CBABRO COCC(=O)N1C[C@H]2CN(CC[NH+]3CCCC3)C(=O)[C@H]2C1 ZINC000096245056 351774168 /nfs/dbraw/zinc/77/41/68/351774168.db2.gz ORWZVJLFYXSQKP-OLZOCXBDSA-N 1 0 295.383 -0.355 40 0 CBABRO COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2([NH3+])CO)cc1 ZINC000218074617 352235287 /nfs/dbraw/zinc/23/52/87/352235287.db2.gz KSEYSJHBMBXCDU-QJPTWQEYSA-N 1 0 271.338 -0.105 40 0 CBABRO CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)C[NH3+] ZINC000218579066 352235719 /nfs/dbraw/zinc/23/57/19/352235719.db2.gz DXPIRRZIEDDFJH-AXFHLTTASA-N 1 0 258.318 -0.008 40 0 CBABRO O=c1[nH]c([C@@H]2C[NH2+]C[C@H](O)[C@@H]2O)nc2ccccc12 ZINC000253536614 352383417 /nfs/dbraw/zinc/38/34/17/352383417.db2.gz YNKSWQKXYOKZKT-DVVUODLYSA-N 1 0 261.281 -0.256 40 0 CBABRO C[N@H+](CC(=O)N1CC[C@H]2OCC(=O)N[C@H]2C1)C1CCCC1 ZINC000257241801 352385197 /nfs/dbraw/zinc/38/51/97/352385197.db2.gz HZQBWZWJNJEOEJ-QWHCGFSZSA-N 1 0 295.383 -0.023 40 0 CBABRO O=S1(=O)C[C@H](O)[C@@H](NCC[NH2+]Cc2ccccc2)C1 ZINC000575421505 354935324 /nfs/dbraw/zinc/93/53/24/354935324.db2.gz QUHZNQIXBQVUKV-STQMWFEESA-N 1 0 284.381 -0.476 40 0 CBABRO CC(C)(C)OC(=O)N1CCN(C(=O)CC2(O)C[NH2+]C2)CC1 ZINC000575624252 354937820 /nfs/dbraw/zinc/93/78/20/354937820.db2.gz SGBFRRSEJRPUGP-UHFFFAOYSA-N 1 0 299.371 -0.210 40 0 CBABRO CC(=O)NC[C@]1(O)CN(Cc2nccn2C(C)C)C[C@H]1O ZINC000585261369 355046357 /nfs/dbraw/zinc/04/63/57/355046357.db2.gz ZSMGSEKTUUJMGD-OCCSQVGLSA-N 1 0 296.371 -0.492 40 0 CBABRO CNC(=O)[C@@H]1CN(C(=O)C2CC[NH2+]CC2)CC[N@H+](C)C1 ZINC000585182322 355046578 /nfs/dbraw/zinc/04/65/78/355046578.db2.gz HFNKWUCGZJXLHS-LBPRGKRZSA-N 1 0 282.388 -0.878 40 0 CBABRO C[N@H+](CC(=O)NC[C@@H]1COC[C@@H](O)[C@H]1O)C1CCCC1 ZINC000585284495 355047180 /nfs/dbraw/zinc/04/71/80/355047180.db2.gz JBSTUJWAHQUWGD-QKCSRTOESA-N 1 0 286.372 -0.655 40 0 CBABRO CO[C@@H]1COC[C@@H](N(C)C(=O)[C@]2(C)CCC[N@@H+]2C)[C@@H]1O ZINC000585285335 355047260 /nfs/dbraw/zinc/04/72/60/355047260.db2.gz BGSKNDUGAKETNZ-NMKXLXIOSA-N 1 0 286.372 -0.296 40 0 CBABRO CN(C)C(=O)C[C@H]1C[N@@H+](C2CCN(C)CC2)C[C@@H]1O ZINC000585276590 355047471 /nfs/dbraw/zinc/04/74/71/355047471.db2.gz PZBGMRLAIOHROV-AAEUAGOBSA-N 1 0 269.389 -0.148 40 0 CBABRO C[NH+](C)C[C@H]1O[C@@H]2C[C@@H](CC(=O)NC3CC3)O[C@@H]2[C@@H]1O ZINC000604381054 355724467 /nfs/dbraw/zinc/72/44/67/355724467.db2.gz CVUVRUSISWCZTA-LZFBMIIGSA-N 1 0 284.356 -0.498 40 0 biogenic,in-vitro CBABRO C[C@]1(C(N)=O)CN(C(=O)C[NH+]2CCCCCC2)CCO1 ZINC000257309057 291376790 /nfs/dbraw/zinc/37/67/90/291376790.db2.gz TZIMESZEDMBGDA-CQSZACIVSA-N 1 0 283.372 -0.035 40 0 CBABRO CN(C)S(=O)(=O)N1CC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000205683770 372865386 /nfs/dbraw/zinc/86/53/86/372865386.db2.gz UPTSMMRSHRVRJW-LLVKDONJSA-N 1 0 277.390 -0.675 40 0 CBABRO CNC(=O)[C@@H]1C[N@H+](C)C[C@@H]1NC(=O)CC(F)(F)F ZINC000205688408 372865405 /nfs/dbraw/zinc/86/54/05/372865405.db2.gz QYBSVXXVFFLYQR-RQJHMYQMSA-N 1 0 267.251 -0.269 40 0 CBABRO CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(N)C[NH3+] ZINC000242722944 372881624 /nfs/dbraw/zinc/88/16/24/372881624.db2.gz XZENJZYTTXWSKX-GMTAPVOTSA-N 1 0 258.318 -0.008 40 0 CBABRO C[N@@H+]1CCN(CC(=O)N2CCCCC2)C[C@@H](C(N)=O)C1 ZINC000257316770 372902910 /nfs/dbraw/zinc/90/29/10/372902910.db2.gz VGYLLGLEYMVTMZ-LBPRGKRZSA-N 1 0 282.388 -0.652 40 0 CBABRO CC(=O)N1C[C@H]2C[C@@H](O)CN2C2(C[NH+](CC(C)C)C2)C1 ZINC000514290422 373754892 /nfs/dbraw/zinc/75/48/92/373754892.db2.gz ZAUVPNGCTLJXOV-ZIAGYGMSSA-N 1 0 281.400 -0.006 40 0 biogenic,in-vitro CBABRO CC[N@@H+]1C[C@H]2C[C@@H](O)CN2C2(CN(C(C)=O)C2)C1 ZINC000514290264 373755017 /nfs/dbraw/zinc/75/50/17/373755017.db2.gz VVPBTXIROJTENQ-VXGBXAGGSA-N 1 0 253.346 -0.642 40 0 biogenic,in-vitro CBABRO CC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(C[NH+](CC3CC3)C2)C1 ZINC000514290429 373755202 /nfs/dbraw/zinc/75/52/02/373755202.db2.gz ZHINILKIUFHKMB-UONOGXRCSA-N 1 0 279.384 -0.252 40 0 biogenic,in-vitro CBABRO CC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(C[NH+](CC(C)C)C2)C1 ZINC000514290421 373755472 /nfs/dbraw/zinc/75/54/72/373755472.db2.gz ZAUVPNGCTLJXOV-UONOGXRCSA-N 1 0 281.400 -0.006 40 0 biogenic,in-vitro CBABRO CC(=O)N1C[C@H]2C[C@@H](O)CN2C2(C[NH+](CC3CC3)C2)C1 ZINC000514290430 373755864 /nfs/dbraw/zinc/75/58/64/373755864.db2.gz ZHINILKIUFHKMB-ZIAGYGMSSA-N 1 0 279.384 -0.252 40 0 biogenic,in-vitro CBABRO CNC(=O)[C@@H]1CN(C(=O)c2ccncc2)CC[N@H+](C)C1 ZINC000257207416 190011294 /nfs/dbraw/zinc/01/12/94/190011294.db2.gz 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190017430 /nfs/dbraw/zinc/01/74/30/190017430.db2.gz HGQKSXXVHJTWAC-SNVBAGLBSA-N 1 0 264.329 -0.486 40 0 CBABRO C[NH+](C)C[C@]1(O)CCN(C(=O)CCn2ccnc2)C1 ZINC000257287353 190027390 /nfs/dbraw/zinc/02/73/90/190027390.db2.gz PPOAFSMSIDYJTF-CYBMUJFWSA-N 1 0 266.345 -0.202 40 0 CBABRO CCc1nccn1CC(=O)N1CC[C@](O)(C[NH+](C)C)C1 ZINC000257273915 190024405 /nfs/dbraw/zinc/02/44/05/190024405.db2.gz NITQNEZLWHQTKJ-AWEZNQCLSA-N 1 0 280.372 -0.030 40 0 CBABRO C[N@@H+]1CCN(C(=O)CCc2cccnc2)C[C@H](C(N)=O)C1 ZINC000257313405 190031616 /nfs/dbraw/zinc/03/16/16/190031616.db2.gz USGOBGNIKJCHTA-CYBMUJFWSA-N 1 0 290.367 -0.110 40 0 CBABRO COc1cc(CCC(=O)N2C[C@@H](O)[C@H]([NH+](C)C)C2)on1 ZINC000257313225 190031929 /nfs/dbraw/zinc/03/19/29/190031929.db2.gz URLKUKFTCWBWFL-GHMZBOCLSA-N 1 0 283.328 -0.251 40 0 CBABRO C[N@@H+]1CCN(C(=O)c2cccc(=O)[nH]2)C[C@@H](C(N)=O)C1 ZINC000257316315 190032710 /nfs/dbraw/zinc/03/27/10/190032710.db2.gz VFAXLQFHQAHZCZ-VIFPVBQESA-N 1 0 278.312 -0.724 40 0 CBABRO COc1ncccc1C(=O)N1C[C@@H](O)[C@H]([NH+](C)C)C1 ZINC000257326465 190035245 /nfs/dbraw/zinc/03/52/45/190035245.db2.gz WXHWJMZQYAKUGD-GHMZBOCLSA-N 1 0 265.313 -0.163 40 0 CBABRO C[NH+](C)C[C@]1(O)CCN(C(=O)c2c[nH]c(=O)[nH]c2=O)C1 ZINC000257337508 190036487 /nfs/dbraw/zinc/03/64/87/190036487.db2.gz YTAZRBWCVMBAPF-GFCCVEGCSA-N 1 0 282.300 -0.974 40 0 CBABRO CCNc1ncc(CNCCC[NH2+]CCO)cn1 ZINC000062718426 256720807 /nfs/dbraw/zinc/72/08/07/256720807.db2.gz PMOZIAQVYLJXBP-UHFFFAOYSA-N 1 0 253.350 -0.030 40 0 CBABRO CC(C)CNC(=O)[C@H]1CCS(=O)(=O)[C@@H]2C[NH2+]C[C@@H]21 ZINC000096250982 256833986 /nfs/dbraw/zinc/83/39/86/256833986.db2.gz SCPSEHVKSMQTKF-HBNTYKKESA-N 1 0 274.386 -0.219 40 0 CBABRO CS(=O)(=O)c1ccc(COC[C@H](O)C[NH3+])cc1 ZINC000095096263 184943400 /nfs/dbraw/zinc/94/34/00/184943400.db2.gz ILZQJLCLDYGJIB-SNVBAGLBSA-N 1 0 259.327 -0.074 40 0 CBABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)C[NH3+] ZINC000218145128 130767015 /nfs/dbraw/zinc/76/70/15/130767015.db2.gz JCOHYBPQAGZKPP-UPJWGTAASA-N 1 0 298.364 -0.028 40 0 CBABRO CN1[C@@H]2CC[NH2+][C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCCC1 ZINC000035442375 172203162 /nfs/dbraw/zinc/20/31/62/172203162.db2.gz RESSRENIABBEAN-SCRDCRAPSA-N 1 0 294.399 -0.450 40 0 biogenic,in-vitro CBABRO Cn1cccc(S(=O)(=O)N2CCC[C@@H]([NH3+])C2)c1=O ZINC000096516506 419473458 /nfs/dbraw/zinc/47/34/58/419473458.db2.gz JRJYNWVNFKWARC-SECBINFHSA-N 1 0 271.342 -0.503 40 0 CBABRO CN(C)C(=O)CO[C@H]1COCCN(C2CC[NH+](C)CC2)C1 ZINC000096296512 419474757 /nfs/dbraw/zinc/47/47/57/419474757.db2.gz AVANGWASYSUYLT-CQSZACIVSA-N 1 0 299.415 -0.114 40 0 biogenic,in-vitro CBABRO CCCC[N@H+](C)C[C@@H]1OC[C@H](NC(=O)COC)[C@H]1O ZINC000514288692 420355609 /nfs/dbraw/zinc/35/56/09/420355609.db2.gz KRJCTZDMDBJEHO-GMXVVIOVSA-N 1 0 274.361 -0.391 40 0 biogenic,in-vitro CBABRO COC[C@H]1CCC[N@@H+]1C[C@@H]1OC[C@H](NC(C)=O)[C@H]1O ZINC000514289135 420355965 /nfs/dbraw/zinc/35/59/65/420355965.db2.gz VPVMIVMIJWMXOR-MROQNXINSA-N 1 0 272.345 -0.638 40 0 biogenic,in-vitro CBABRO COCC(=O)N[C@H]1CO[C@@H](C[NH+]2CCC(C)CC2)[C@@H]1O ZINC000514289375 420358216 /nfs/dbraw/zinc/35/82/16/420358216.db2.gz RNGBHUOKXDSFGJ-SGMGOOAPSA-N 1 0 286.372 -0.391 40 0 biogenic,in-vitro CBABRO CCCN(Cc1cnc(NC)nc1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291694 420477047 /nfs/dbraw/zinc/47/70/47/420477047.db2.gz RUFRXPHEPJROLE-UPJWGTAASA-N 1 0 296.371 -0.149 40 0 CBABRO CC[NH+]1CCN([C@H](CC(=O)OC)C(=O)OC)CC1 ZINC000039280781 260172003 /nfs/dbraw/zinc/17/20/03/260172003.db2.gz QBXQQUVELWBALJ-SNVBAGLBSA-N 1 0 258.318 -0.271 40 0 CBABRO CC(=O)N1CC(=O)N(c2cnn(C)c2)C[C@@]12CC[NH2+]C2 ZINC000096238082 265344583 /nfs/dbraw/zinc/34/45/83/265344583.db2.gz LVJGYJAMJNITII-ZDUSSCGKSA-N 1 0 277.328 -0.653 40 0 CBABRO C1SC(=[N+]2CCOCC2)N=C1N1CCOCC1 ZINC000016138180 276853913 /nfs/dbraw/zinc/85/39/13/276853913.db2.gz AIBPZJNHKCPSCR-UHFFFAOYSA-N 1 0 256.351 -0.137 40 0 CBABRO [NH3+]CCCCCCN1C(=O)N[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000040167834 295228220 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40 0 biogenic,in-vitro CBABRO CNC(=O)[C@@H]1C[C@H]2CN(Cc3cnn(C)c3)C[C@H]2[N@@H+]1C ZINC000096054206 185076839 /nfs/dbraw/zinc/07/68/39/185076839.db2.gz UXYANCQYFKWBKQ-RWMBFGLXSA-N 1 0 277.372 -0.329 40 0 CBABRO O=C(C[C@@H]1COC[C@H]2C[NH2+]C[C@H]21)N1CCOCC1 ZINC000096065267 185083820 /nfs/dbraw/zinc/08/38/20/185083820.db2.gz HPNLCXUOAKFVDM-UTUOFQBUSA-N 1 0 254.330 -0.283 40 0 CBABRO O=c1c2c(nc3[nH]c(N4CCCC4)nn31)CC[NH2+]C2 ZINC000110756222 186321021 /nfs/dbraw/zinc/32/10/21/186321021.db2.gz IQGNNDXNQONCQF-UHFFFAOYSA-N 1 0 260.301 -0.337 40 0 CBABRO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC[NH2+]1 ZINC000001569736 351303630 /nfs/dbraw/zinc/30/36/30/351303630.db2.gz QWKXKQOEFDFKMB-NEPJUHHUSA-N 1 0 261.325 -0.049 40 0 CBABRO O[C@H]1COCC[C@](O)(C[NH2+]Cc2ccccc2)[C@H]1O ZINC000001558531 351303689 /nfs/dbraw/zinc/30/36/89/351303689.db2.gz HLWVESJXAGZNCN-IHRRRGAJSA-N 1 0 267.325 -0.351 40 0 CBABRO CC(C)(C)OC(=O)N1CCN(S(=O)(=O)CC[NH3+])CC1 ZINC000032155966 351379140 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C[NH+](C)C[C@]1(O)CCN(C(=O)C(C)(C)n2cncn2)C1 ZINC000257330505 352385957 /nfs/dbraw/zinc/38/59/57/352385957.db2.gz XORXKKZOIJULFH-CYBMUJFWSA-N 1 0 281.360 -0.462 40 0 CBABRO Cc1cc(C)n(CC(=O)N2CC[N@@H+](C)C[C@H](C(N)=O)C2)n1 ZINC000257330441 352386057 /nfs/dbraw/zinc/38/60/57/352386057.db2.gz XOLLPZVDHQHCJV-LBPRGKRZSA-N 1 0 293.371 -0.625 40 0 CBABRO O=S1(=O)[C@H]2C[C@@H]3C[NH2+]C[C@@]2(CN1Cc1ccncc1)O3 ZINC000306142810 352752290 /nfs/dbraw/zinc/75/22/90/352752290.db2.gz XKOQZRFTCBHKNY-AGIUHOORSA-N 1 0 295.364 -0.274 40 0 CBABRO Cc1nc(=N)c(C[n+]2cccc(C(N)=O)c2)cn1C ZINC000408526110 353926942 /nfs/dbraw/zinc/92/69/42/353926942.db2.gz JWAQTQALUIRESI-UHFFFAOYSA-O 1 0 258.305 -0.357 40 0 CBABRO CS(=O)(=O)N1CCC[C@H]1Cn1cc(C[NH3+])nn1 ZINC000409425383 353927740 /nfs/dbraw/zinc/92/77/40/353927740.db2.gz LIXSVLDQPXEOFO-VIFPVBQESA-N 1 0 259.335 -0.839 40 0 CBABRO Cc1ccc(C[NH2+]CCN[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 ZINC000575421207 354935283 /nfs/dbraw/zinc/93/52/83/354935283.db2.gz 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CN(C)c1ncc2c(n1)[C@H]1C[NH2+]C[C@H]1S(=O)(=O)C2 ZINC000306138065 372966857 /nfs/dbraw/zinc/96/68/57/372966857.db2.gz ROEBUCPGGSNBNJ-DTWKUNHWSA-N 1 0 268.342 -0.474 40 0 CBABRO Cc1c(CCC(=O)N2C[C@@H](O)[C@H]([NH+](C)C)C2)cnn1C ZINC000257204848 190011192 /nfs/dbraw/zinc/01/11/92/190011192.db2.gz AWNPCBXDBHRJOO-CHWSQXEVSA-N 1 0 280.372 -0.206 40 0 CBABRO C[NH+](C)CC(=O)N1CCOC[C@@H](Cc2cc(=O)[nH]cn2)C1 ZINC000257207837 190012614 /nfs/dbraw/zinc/01/26/14/190012614.db2.gz BJNRDFNZHVEGCG-NSHDSACASA-N 1 0 294.355 -0.239 40 0 CBABRO C[NH+](C)C[C@]1(O)CCN(C(=O)C2CCOCC2)C1 ZINC000257215158 190012805 /nfs/dbraw/zinc/01/28/05/190012805.db2.gz COYLHQOHKWYFED-CYBMUJFWSA-N 1 0 256.346 -0.062 40 0 CBABRO CC(=O)NC[C@]1(O)CC[N@H+](Cc2ccncc2C)C[C@H]1O ZINC000257232600 190016752 /nfs/dbraw/zinc/01/67/52/190016752.db2.gz GLPCSPDPBYWBRR-HUUCEWRRSA-N 1 0 293.367 -0.176 40 0 CBABRO CCc1cc(C(=O)N2CC[N@H+](C)C[C@@H](C(=O)NC)C2)no1 ZINC000257219030 190014057 /nfs/dbraw/zinc/01/40/57/190014057.db2.gz 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XWYONACXSZHZPC-UHFFFAOYSA-N 1 0 262.375 -0.515 40 0 CBABRO Cc1cc2[nH+]c(N)n([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C ZINC000004830571 170025631 /nfs/dbraw/zinc/02/56/31/170025631.db2.gz HTDHNENVSFMBLB-LOWDOPEQSA-N 1 0 293.323 -0.153 40 0 CBABRO CC(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000005761055 170138033 /nfs/dbraw/zinc/13/80/33/170138033.db2.gz KETVITBYSZOWFK-RYUDHWBXSA-N 1 0 279.340 -0.112 40 0 CBABRO [NH3+]CCCCCCN1C(=S)N[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000040167842 174199073 /nfs/dbraw/zinc/19/90/73/174199073.db2.gz JMHBJMNETSHSIF-UWVGGRQHSA-N 1 0 291.442 -0.139 40 0 CBABRO Cc1cc2[nH+]c(N)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C ZINC000004830572 419407429 /nfs/dbraw/zinc/40/74/29/419407429.db2.gz HTDHNENVSFMBLB-UMSGYPCISA-N 1 0 293.323 -0.153 40 0 CBABRO CCCNc1ncc(CNCC[NH2+]CCO)cn1 ZINC000062718462 419458437 /nfs/dbraw/zinc/45/84/37/419458437.db2.gz OMYVXZGCIGGMEL-UHFFFAOYSA-N 1 0 253.350 -0.030 40 0 CBABRO Cn1c(N)c(NCC[NH+]2CCCCC2)c(=O)n(C)c1=O ZINC000096517618 419474335 /nfs/dbraw/zinc/47/43/35/419474335.db2.gz BLLTVQOVTAGXJB-UHFFFAOYSA-N 1 0 281.360 -0.436 40 0 CBABRO CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1([NH3+])CO ZINC000242495137 419590816 /nfs/dbraw/zinc/59/08/16/419590816.db2.gz FWHPYDQFHGEZJF-IJLUTSLNSA-N 1 0 285.321 -0.385 40 0 CBABRO CN(C)C(=O)[C@H]1CN(c2ncccn2)CC[N@H+](C)C1 ZINC000257286930 419597196 /nfs/dbraw/zinc/59/71/96/419597196.db2.gz PNRYDKWCDGMRJM-LLVKDONJSA-N 1 0 263.345 -0.067 40 0 CBABRO CC1CC[NH+](CC(=O)N2CCO[C@](C)(C(N)=O)C2)CC1 ZINC000257201721 419597329 /nfs/dbraw/zinc/59/73/29/419597329.db2.gz AITROYNHJSUZME-AWEZNQCLSA-N 1 0 283.372 -0.179 40 0 CBABRO CC(=O)N1C[C@@H]2C[N@H+](C(C)C)CCN2[C@](C)(CO)C1 ZINC000514288327 420356965 /nfs/dbraw/zinc/35/69/65/420356965.db2.gz CUWODICPHSFWFE-KBPBESRZSA-N 1 0 269.389 -0.006 40 0 biogenic,in-vitro CBABRO CC[NH+](CC)C[C@@H]1OC[C@@H](NC(=O)C2CC2)[C@H]1O ZINC000514288346 420357102 /nfs/dbraw/zinc/35/71/02/420357102.db2.gz AFUPLIRFIAZGKL-GRYCIOLGSA-N 1 0 256.346 -0.017 40 0 biogenic,in-vitro CBABRO CC[NH+](CC)C[C@@H]1OC[C@H](NS(C)(=O)=O)[C@H]1O ZINC000514289334 420358064 /nfs/dbraw/zinc/35/80/64/420358064.db2.gz QMIBMFORLSVKHA-LPEHRKFASA-N 1 0 266.363 -0.994 40 0 biogenic,in-vitro CBABRO C[NH+]1CCC(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)CC1 ZINC000257265740 277024886 /nfs/dbraw/zinc/02/48/86/277024886.db2.gz MABPVNOBCFJULB-IJLUTSLNSA-N 1 0 256.346 -0.281 40 0 CBABRO C[NH2+][C@@H]1CCC[C@@H](N2CCN(C(C)=O)CC2)[C@@H]1O ZINC000257298478 277295421 /nfs/dbraw/zinc/29/54/21/277295421.db2.gz RLURFSQCLYLNLR-JHJVBQTASA-N 1 0 255.362 -0.348 40 0 CBABRO C[C@@]1(C(=O)N2CCN(c3cnccn3)CC2)C[NH2+]CCO1 ZINC000257307171 279151913 /nfs/dbraw/zinc/15/19/13/279151913.db2.gz SXMLERLZMONHSJ-AWEZNQCLSA-N 1 0 291.355 -0.496 40 0 CBABRO CC(C)[NH2+]C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCC1 ZINC000020465056 279608412 /nfs/dbraw/zinc/60/84/12/279608412.db2.gz MINKIWKBNNDDEK-MROQNXINSA-N 1 0 258.362 -0.431 40 0 biogenic,in-vitro CBABRO CCS(=O)(=O)N1C[C@@H]2[C@H](C1)OCCN2CC[NH+](C)C ZINC000096054314 280016286 /nfs/dbraw/zinc/01/62/86/280016286.db2.gz DVHFFYJECJBQSD-NEPJUHHUSA-N 1 0 291.417 -0.717 40 0 CBABRO CN1CCN([C@@H]2CN(C(=O)C3([NH3+])CCCC3)C[C@H]2O)CC1 ZINC000257334584 290055327 /nfs/dbraw/zinc/05/53/27/290055327.db2.gz YGOITVFTQSBPQQ-CHWSQXEVSA-N 1 0 296.415 -0.923 40 0 CBABRO CNC(=O)C1([N@@H+]2CCC[C@H]2C(=O)N2CCC2)CCOCC1 ZINC000096113126 290353398 /nfs/dbraw/zinc/35/33/98/290353398.db2.gz IHWGCYPWWHQBKN-LBPRGKRZSA-N 1 0 295.383 -0.022 40 0 biogenic,in-vitro CBABRO [NH3+]CCCCCCN1C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000040167832 295228236 /nfs/dbraw/zinc/22/82/36/295228236.db2.gz VYGIGXBEOSNAOD-ZJUUUORDSA-N 1 0 275.374 -0.304 40 0 CBABRO [NH3+]CCCCCCN1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21 ZINC000040167838 303375075 /nfs/dbraw/zinc/37/50/75/303375075.db2.gz JMHBJMNETSHSIF-VHSXEESVSA-N 1 0 291.442 -0.139 40 0 CBABRO Cc1noc(CC(=O)N2C[C@@H]3COC[C@]3(C[NH+](C)C)C2)n1 ZINC000585108312 567906579 /nfs/dbraw/zinc/90/65/79/567906579.db2.gz YKXYQRFEPDXPAT-RISCZKNCSA-N 1 0 294.355 -0.043 40 0 CBABRO COC[C@@H]1C[N@H+](C)C2(CN(C(=O)C3CC(O)C3)C2)C1 ZINC000585093996 570251073 /nfs/dbraw/zinc/25/10/73/570251073.db2.gz XMCWGPOBQWQGFF-UNXYVOJBSA-N 1 0 268.357 -0.064 40 0 CBABRO CNC(=O)[C@@]1(c2cnccn2)CCCN1C(=O)C[NH2+]C ZINC000257304783 290638560 /nfs/dbraw/zinc/63/85/60/290638560.db2.gz SNCVTUBXUYYWLH-ZDUSSCGKSA-N 1 0 277.328 -0.740 40 0 CBABRO COC[C@@]1(C[NH2+]C2CCN(C)CC2)C[C@@H](O)[C@@H](O)C1 ZINC000107430757 186174463 /nfs/dbraw/zinc/17/44/63/186174463.db2.gz JXPUWZLWLGEYAS-WDNDVIMCSA-N 1 0 272.389 -0.181 40 0 biogenic,in-vitro CBABRO CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H]([NH+]2CCCC2)[C@H]1O ZINC000012529656 351334279 /nfs/dbraw/zinc/33/42/79/351334279.db2.gz WTFOAAIGGKFCHH-PZWNZHSQSA-N 1 0 285.344 -0.746 40 0 biogenic,in-vitro CBABRO C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000001576270 351303655 /nfs/dbraw/zinc/30/36/55/351303655.db2.gz AYWFMKWBFAEGFI-XVKPBYJWSA-N 1 0 251.286 -0.748 40 0 CBABRO Cc1c(CCO)sc[n+]1Cc1c[nH]c(=O)[nH]c1=O ZINC000001676376 351305092 /nfs/dbraw/zinc/30/50/92/351305092.db2.gz WTGDZRBPYYZDSY-UHFFFAOYSA-O 1 0 268.318 -0.696 40 0 CBABRO CC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)NCCCOC ZINC000006953101 351325413 /nfs/dbraw/zinc/32/54/13/351325413.db2.gz HLKBIGBONRCARE-LLVKDONJSA-N 1 0 271.361 -0.260 40 0 CBABRO C[C@H]1CCC[C@H]1OC[C@H](O)C[NH+](CCO)CCO ZINC000010434855 351327619 /nfs/dbraw/zinc/32/76/19/351327619.db2.gz LGOCJTZJSNPYME-YNEHKIRRSA-N 1 0 261.362 -0.161 40 0 CBABRO C[C@@H](O)CN(C[C@H](C)O)CN1CC[NH+](C[C@@H](C)O)CC1 ZINC000019326851 351348996 /nfs/dbraw/zinc/34/89/96/351348996.db2.gz SAMYSSLHBYZUEG-MCIONIFRSA-N 1 0 289.420 -0.994 40 0 CBABRO CCN1CCN(C(=O)CSc2nc(N)cc(N)[nH+]2)CC1 ZINC000019929707 351353819 /nfs/dbraw/zinc/35/38/19/351353819.db2.gz AEDJHRPUICUBOL-UHFFFAOYSA-N 1 0 296.400 -0.103 40 0 CBABRO O=C([C@@H]1CO[C@@H]2C=CC=C[C@@H]2O1)N1CC[NH2+]CC1 ZINC000071621372 351644203 /nfs/dbraw/zinc/64/42/03/351644203.db2.gz WHAQCVDCPWRDTG-WOPDTQHZSA-N 1 0 250.298 -0.303 40 0 CBABRO Cn1cc2c(n1)[C@H](C(=O)N1CCOCC1)C[NH2+]C2 ZINC000072352158 351646391 /nfs/dbraw/zinc/64/63/91/351646391.db2.gz WNAIGFVFIKOKSF-SNVBAGLBSA-N 1 0 250.302 -0.534 40 0 CBABRO Cn1c(=O)c2ccc([C@H]3C[NH2+]CCO3)nc2n(C)c1=O ZINC000072344482 351647248 /nfs/dbraw/zinc/64/72/48/351647248.db2.gz UHJBVMRXYRSPEM-SNVBAGLBSA-N 1 0 276.296 -0.707 40 0 CBABRO [NH3+][C@H]1CCCN(S(=O)(=O)c2ccc[nH]c2=O)C1 ZINC000096516503 351775029 /nfs/dbraw/zinc/77/50/29/351775029.db2.gz GABBIRWWLTWLSF-QMMMGPOBSA-N 1 0 257.315 -0.513 40 0 CBABRO O=C(C1=NO[C@@]2(C1)CCC[NH2+]C2)N1CCNC(=O)CC1 ZINC000096268196 351775053 /nfs/dbraw/zinc/77/50/53/351775053.db2.gz SJMPUSJBULHAPY-CYBMUJFWSA-N 1 0 280.328 -0.767 40 0 CBABRO CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](N2CC[NH2+]CC2)C1 ZINC000096944791 351776057 /nfs/dbraw/zinc/77/60/57/351776057.db2.gz DTKJHUKORHLRIJ-WDEREUQCSA-N 1 0 271.361 -0.128 40 0 CBABRO Cn1ccnc1C(=O)NCc1cnc2n1CC[NH2+]CC2 ZINC000096197083 351773444 /nfs/dbraw/zinc/77/34/44/351773444.db2.gz RZMSTCJUUSXUKI-UHFFFAOYSA-N 1 0 274.328 -0.308 40 0 CBABRO CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1([NH3+])CO ZINC000218135409 352234671 /nfs/dbraw/zinc/23/46/71/352234671.db2.gz FWHPYDQFHGEZJF-WOPDTQHZSA-N 1 0 285.321 -0.385 40 0 CBABRO CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(C[NH3+])CO ZINC000218132385 352234944 /nfs/dbraw/zinc/23/49/44/352234944.db2.gz RMOFMFALAKCNGT-YNEHKIRRSA-N 1 0 299.348 -0.137 40 0 CBABRO CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)C[NH3+] ZINC000218145358 352235123 /nfs/dbraw/zinc/23/51/23/352235123.db2.gz JCOHYBPQAGZKPP-AVGNSLFASA-N 1 0 298.364 -0.028 40 0 CBABRO CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1([NH3+])CO ZINC000218135573 352235293 /nfs/dbraw/zinc/23/52/93/352235293.db2.gz FWHPYDQFHGEZJF-SRVKXCTJSA-N 1 0 285.321 -0.385 40 0 CBABRO CC(C)NC(=O)C[C@@H]1C[C@H]2O[C@H](C[NH+](C)C)[C@@H](O)[C@H]2O1 ZINC000225513223 352248425 /nfs/dbraw/zinc/24/84/25/352248425.db2.gz OPFAKCVWGWHGCT-LZFBMIIGSA-N 1 0 286.372 -0.252 40 0 biogenic,in-vitro CBABRO O=S1(=O)C[C@@H]2[NH2+]CCN(Cc3ccccn3)[C@H]2C1 ZINC000253495702 352383677 /nfs/dbraw/zinc/38/36/77/352383677.db2.gz OAUWSYFSPJCNSV-RYUDHWBXSA-N 1 0 267.354 -0.348 40 0 CBABRO CS(=O)(=O)N1CCC[C@H](n2cc(C[NH3+])nn2)C1 ZINC000409424893 353927772 /nfs/dbraw/zinc/92/77/72/353927772.db2.gz IJTJQMJKAQFVLX-VIFPVBQESA-N 1 0 259.335 -0.667 40 0 CBABRO CNC(=O)C[C@@]1(COC)CN(Cc2cnn(C)c2)CCO1 ZINC000585276015 355046565 /nfs/dbraw/zinc/04/65/65/355046565.db2.gz KXLQYDBEZRNKMP-AWEZNQCLSA-N 1 0 296.371 -0.226 40 0 CBABRO CO[C@@H]1CCN(C(=O)C[NH+](C)C)C[C@H]1CC(N)=O ZINC000585274760 355046903 /nfs/dbraw/zinc/04/69/03/355046903.db2.gz NENKLCQYXGQKTP-NXEZZACHSA-N 1 0 257.334 -0.713 40 0 CBABRO COC[C@@]1(CC(N)=O)CN(Cc2ccnc(C)n2)CCO1 ZINC000585275357 355046932 /nfs/dbraw/zinc/04/69/32/355046932.db2.gz CXNQVKGJAHKVGS-CQSZACIVSA-N 1 0 294.355 -0.122 40 0 CBABRO CO[C@@H]1COC[C@@H](N(C)C(=O)[C@@]2(C)CCC[N@@H+]2C)[C@@H]1O ZINC000585285338 355047326 /nfs/dbraw/zinc/04/73/26/355047326.db2.gz BGSKNDUGAKETNZ-NRWUCQMLSA-N 1 0 286.372 -0.296 40 0 CBABRO CC[NH+]1CCC(N2CCOC[C@@](O)(CC(=O)NC)C2)CC1 ZINC000585280201 355047354 /nfs/dbraw/zinc/04/73/54/355047354.db2.gz ZWMQNDLNZHPXJJ-OAHLLOKOSA-N 1 0 299.415 -0.330 40 0 CBABRO CN1C(=O)CO[C@H]2C[N@@H+](CC3(O)CCCC3)C[C@@H]21 ZINC000585283942 355047521 /nfs/dbraw/zinc/04/75/21/355047521.db2.gz PSUDCNQMKMZSAK-QWRGUYRKSA-N 1 0 254.330 -0.167 40 0 CBABRO CC[NH+]1CCC(N2CCOC[C@](O)(CC(=O)NC)C2)CC1 ZINC000585280197 355047677 /nfs/dbraw/zinc/04/76/77/355047677.db2.gz ZWMQNDLNZHPXJJ-HNNXBMFYSA-N 1 0 299.415 -0.330 40 0 CBABRO O=C([C@@H]1C[NH2+]Cc2ccnn2C1)N1CCOCC1 ZINC000306140274 296055867 /nfs/dbraw/zinc/05/58/67/296055867.db2.gz UOPVDLGXKMHCIX-SNVBAGLBSA-N 1 0 250.302 -0.539 40 0 CBABRO C[C@@]1(C(N)=O)CN(C(=O)C[NH+]2CCCC2)CCO1 ZINC000205686515 372864774 /nfs/dbraw/zinc/86/47/74/372864774.db2.gz IPXOLASWQWQZEE-LBPRGKRZSA-N 1 0 255.318 -0.815 40 0 CBABRO C[C@]1(C(N)=O)CN(C(=O)C2CC[NH2+]CC2)CCO1 ZINC000205680527 372865338 /nfs/dbraw/zinc/86/53/38/372865338.db2.gz MFWOLQROWTYCRS-GFCCVEGCSA-N 1 0 255.318 -0.911 40 0 CBABRO C[C@H]([NH3+])C(=O)N1CCC2(Cc3c(nc(N)nc3N)O2)CC1 ZINC000257244866 372903674 /nfs/dbraw/zinc/90/36/74/372903674.db2.gz INDJVBPKCFQCTI-ZETCQYMHSA-N 1 0 292.343 -0.716 40 0 CBABRO COCCNC(=S)NCCCN1CCOCC1 ZINC000047864533 220192755 /nfs/dbraw/zinc/19/27/55/220192755.db2.gz ROYPLJBWOHHBSE-UHFFFAOYSA-N 1 0 261.391 -0.181 40 0 CBABRO CS(=O)(=O)NCCc1cncc([C@H]2C[NH2+]CCO2)n1 ZINC000257198136 190010715 /nfs/dbraw/zinc/01/07/15/190010715.db2.gz UIZAONQQDMRFDQ-LLVKDONJSA-N 1 0 286.357 -0.771 40 0 CBABRO C[NH+](C)C[C@]1(O)CCN(S(=O)(=O)c2cccnc2)C1 ZINC000257225170 190015380 /nfs/dbraw/zinc/01/53/80/190015380.db2.gz FFDRNEOBLKHVRW-GFCCVEGCSA-N 1 0 285.369 -0.231 40 0 CBABRO CC(=O)N[C@H]1CC[N@H+](CC(=O)N2CCCC2)CC[C@@H]1O ZINC000257222560 190014315 /nfs/dbraw/zinc/01/43/15/190014315.db2.gz DTSVWRAPMJSHFC-STQMWFEESA-N 1 0 283.372 -0.430 40 0 CBABRO CNC(=O)[C@@H]1C[N@H+](C)C[C@@H]1NC(=O)c1c(C)noc1C 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O=C(CCn1cnnn1)N1CC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000257299605 190029477 /nfs/dbraw/zinc/02/94/77/190029477.db2.gz RQTMXZQZHUJJAD-CYBMUJFWSA-N 1 0 294.359 -0.878 40 0 CBABRO CN(C)C(=O)[C@@H]1CN(CCO)CC[N@@H+](C2CCOCC2)C1 ZINC000257339817 190036981 /nfs/dbraw/zinc/03/69/81/190036981.db2.gz ZDIZPALEDOPGKW-CYBMUJFWSA-N 1 0 299.415 -0.520 40 0 CBABRO CNC(=O)[C@H]1CN(C(=O)Cc2cccnc2)CC[N@H+](C)C1 ZINC000257342115 190036985 /nfs/dbraw/zinc/03/69/85/190036985.db2.gz ZNDLNTNQHOZQBE-CYBMUJFWSA-N 1 0 290.367 -0.240 40 0 CBABRO CNc1ncc(C[NH2+]CCNC(=O)c2nonc2N)cn1 ZINC000062717497 256721595 /nfs/dbraw/zinc/72/15/95/256721595.db2.gz MGSLJHWMEDXEAM-UHFFFAOYSA-N 1 0 292.303 -0.997 40 0 CBABRO CC(C)NC(=O)[C@H]1CCS(=O)(=O)[C@@H]2C[NH2+]C[C@@H]21 ZINC000096250954 256834297 /nfs/dbraw/zinc/83/42/97/256834297.db2.gz MWMAYIZWAKZLAH-IVZWLZJFSA-N 1 0 260.359 -0.466 40 0 CBABRO O=C(NC[C@@H]1CC[C@H]2[NH2+]CCO[C@@H]21)c1ccnnc1 ZINC000096250362 256834425 /nfs/dbraw/zinc/83/44/25/256834425.db2.gz ZKNPCGIHNFWAOZ-MVWJERBFSA-N 1 0 262.313 -0.027 40 0 CBABRO CNC(=S)[C@@H]([NH3+])CCC[C@@H]1NC(=S)N(C)C1=O ZINC000001611600 169725137 /nfs/dbraw/zinc/72/51/37/169725137.db2.gz PYRDZQPETYCAGE-BQBZGAKWSA-N 1 0 274.415 -0.254 40 0 CBABRO Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](C[NH3+])O1 ZINC000003590982 169899986 /nfs/dbraw/zinc/89/99/86/169899986.db2.gz WUGWUQVMPOHXKQ-VQVTYTSYSA-N 1 0 250.262 -0.984 40 0 in-vitro CBABRO CC[NH+](CC)[C@@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000005807660 170141994 /nfs/dbraw/zinc/14/19/94/170141994.db2.gz DBHLCYAVHKWMOH-UTUOFQBUSA-N 1 0 297.355 -0.165 40 0 CBABRO CC[NH+](CC)[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000005807668 170142091 /nfs/dbraw/zinc/14/20/91/170142091.db2.gz DBHLCYAVHKWMOH-QJPTWQEYSA-N 1 0 297.355 -0.165 40 0 CBABRO COC(=O)CC[C@H](NC(=O)C1CC[NH2+]CC1)C(=O)OC ZINC000006482243 170205062 /nfs/dbraw/zinc/20/50/62/170205062.db2.gz FJPZVHIWQHLVHY-JTQLQIEISA-N 1 0 286.328 -0.403 40 0 CBABRO [NH3+]CCCCCCN1C(=O)N[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000040167828 174198787 /nfs/dbraw/zinc/19/87/87/174198787.db2.gz VYGIGXBEOSNAOD-NXEZZACHSA-N 1 0 275.374 -0.304 40 0 CBABRO OCC[NH2+]CCNCc1cnc(N2CCCC2)nc1 ZINC000062718496 419458638 /nfs/dbraw/zinc/45/86/38/419458638.db2.gz UCCWUNWVKDORRD-UHFFFAOYSA-N 1 0 265.361 -0.252 40 0 CBABRO C([C@@H]1CO[C@H](CN2CCOCC2)CO1)[C@H]1COCC[NH2+]1 ZINC000059483907 419460533 /nfs/dbraw/zinc/46/05/33/419460533.db2.gz QOHHEOYTCNVVBG-BFHYXJOUSA-N 1 0 286.372 -0.519 40 0 CBABRO Cc1nn(C)c(C)c1S(=O)(=O)CCN1CC[NH2+]CC1 ZINC000096524240 419473630 /nfs/dbraw/zinc/47/36/30/419473630.db2.gz LSMIYMINFOXZAY-UHFFFAOYSA-N 1 0 286.401 -0.284 40 0 CBABRO CC(C)(C)C[NH2+][C@@H]1CO[C@H](CNS(C)(=O)=O)[C@H]1O ZINC000096296116 419473732 /nfs/dbraw/zinc/47/37/32/419473732.db2.gz NSCIJSWZHFRGLC-BBBLOLIVSA-N 1 0 280.390 -0.700 40 0 biogenic,in-vitro CBABRO CC(=O)N[C@H]1CO[C@@H](C[NH+]2CCC(F)(F)CC2)[C@@H]1O ZINC000514288819 420357531 /nfs/dbraw/zinc/35/75/31/420357531.db2.gz FOLFXIZUUGOMDU-GARJFASQSA-N 1 0 278.299 -0.018 40 0 biogenic,in-vitro CBABRO O=C(NC[C@@H]1CC[C@@H]2[NH2+]CCO[C@H]12)c1cnccn1 ZINC000096250368 265347954 /nfs/dbraw/zinc/34/79/54/265347954.db2.gz YXTUSBFUPBNILY-JBLDHEPKSA-N 1 0 262.313 -0.027 40 0 CBABRO CC(=O)N[C@H]1CCN(C(=O)C[NH+](C)C)CC[C@@H]1O ZINC000257218516 277058875 /nfs/dbraw/zinc/05/88/75/277058875.db2.gz DDKOHKXTWIGCRK-QWRGUYRKSA-N 1 0 257.334 -0.964 40 0 CBABRO C[N@H+]1C[C@@H]2Cc3nnc(C(=O)NC4CC4)n3C[C@@H]2C1 ZINC000306129742 277200115 /nfs/dbraw/zinc/20/01/15/277200115.db2.gz ILNYEJCSAZRHOQ-IUCAKERBSA-N 1 0 261.329 -0.096 40 0 CBABRO CO[C@@H]1Cn2nccc2CN(C(=O)C[NH+](C)C)C1 ZINC000248034825 277696159 /nfs/dbraw/zinc/69/61/59/277696159.db2.gz UMPSPGXFLHYQMC-NSHDSACASA-N 1 0 252.318 -0.198 40 0 CBABRO C[C@@]1(C(=O)N2CCN(c3ncccn3)CC2)C[NH2+]CCO1 ZINC000257278171 279151711 /nfs/dbraw/zinc/15/17/11/279151711.db2.gz OBDHJYDCRWSGAY-AWEZNQCLSA-N 1 0 291.355 -0.496 40 0 CBABRO Cn1c2c(c(=O)n(C)c1=O)C[C@@]1(CCC[NH2+]CC1)O2 ZINC000257294420 294175071 /nfs/dbraw/zinc/17/50/71/294175071.db2.gz QUARYQKASUOIDP-ZDUSSCGKSA-N 1 0 265.313 -0.469 40 0 CBABRO [NH3+][C@@H]1CCc2c(ccc(=O)n2CCN2CCOCC2)C1 ZINC000306138115 303474223 /nfs/dbraw/zinc/47/42/23/303474223.db2.gz RPQICAGBWFYOOJ-CYBMUJFWSA-N 1 0 277.368 -0.004 40 0 CBABRO Cc1nc(S(=O)(=O)N2CCC([NH3+])CC2)cn1C ZINC000050251999 527009559 /nfs/dbraw/zinc/00/95/59/527009559.db2.gz CCCYOVOPUVCQQP-UHFFFAOYSA-N 1 0 258.347 -0.160 40 0 CBABRO CO[C@@H]1C[NH2+]C[C@H]1NC(=O)CCc1cnn(C)c1C ZINC001548448162 923353165 /nfs/dbraw/zinc/35/31/65/923353165.db2.gz PAYZBVGYNIUQBE-VXGBXAGGSA-N 1 0 266.345 -0.236 40 0 CBABRO O=C(C1CC1)N1CC2(C1)OC(=O)N1CC[NH2+]C[C@@H]12 ZINC001549162736 923564382 /nfs/dbraw/zinc/56/43/82/923564382.db2.gz VWBQGBGFXXQOLW-SECBINFHSA-N 1 0 251.286 -0.599 40 0 CBABRO COC(=O)[C@H]1C(O)[C@H](C(=O)OC)[C@H](C)[N@H+](C)[C@@H]1C ZINC000031689313 351377857 /nfs/dbraw/zinc/37/78/57/351377857.db2.gz BMQASILGIDNWMH-QWIPYHCPSA-N 1 0 259.302 -0.352 40 0 in-vitro CBABRO O=CN1CCN(C[C@H](O)C[NH+]2CCCCC2)CC1 ZINC000031638467 351378342 /nfs/dbraw/zinc/37/83/42/351378342.db2.gz GAUYDPLFKRENDX-CYBMUJFWSA-N 1 0 255.362 -0.393 40 0 in-vitro CBABRO C[C@@H](C(=O)N1CCN(C)CC1)N1CCC[NH2+]CC1 ZINC000064875944 351587067 /nfs/dbraw/zinc/58/70/67/351587067.db2.gz IZUFBPYAESHOOY-LBPRGKRZSA-N 1 0 254.378 -0.556 40 0 CBABRO CNC(=O)[C@]12C[NH2+]C[C@H]1N(c1ncccn1)CCC2 ZINC000096251118 351773889 /nfs/dbraw/zinc/77/38/89/351773889.db2.gz VUBMVHDUJRPETG-ZWNOBZJWSA-N 1 0 261.329 -0.219 40 0 CBABRO CC[N@@H+]1C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@H](C1)O2 ZINC000096253247 351773910 /nfs/dbraw/zinc/77/39/10/351773910.db2.gz JWAXCCVDXAVIBW-GRYCIOLGSA-N 1 0 254.330 -0.046 40 0 CBABRO CN1c2ccccc2[C@@]2(C[C@H]2C(=O)NCC[NH3+])C1=O ZINC000096243449 351774118 /nfs/dbraw/zinc/77/41/18/351774118.db2.gz SLELVYWBQPXNDR-IINYFYTJSA-N 1 0 259.309 -0.004 40 0 CBABRO Nc1ncc(C[NH2+][C@@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218760599 352235669 /nfs/dbraw/zinc/23/56/69/352235669.db2.gz FXJLGKQHBSWUSF-VIFPVBQESA-N 1 0 262.273 -0.433 40 0 CBABRO [NH3+][C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@H]1O ZINC000225510721 352248330 /nfs/dbraw/zinc/24/83/30/352248330.db2.gz CQBIZIRMAXHKRA-WFFHOREQSA-N 1 0 275.312 -0.591 40 0 biogenic,in-vitro CBABRO O=c1[nH]c([C@@H]2C[NH2+]C[C@@H](O)[C@H]2O)nc2ccccc12 ZINC000253536616 352383544 /nfs/dbraw/zinc/38/35/44/352383544.db2.gz YNKSWQKXYOKZKT-IEBDPFPHSA-N 1 0 261.281 -0.256 40 0 CBABRO CS(=O)(=O)N[C@@H]1C[N@@H+](C2CCCCC2)C[C@H]1O ZINC000257258239 352384995 /nfs/dbraw/zinc/38/49/95/352384995.db2.gz KSYAZQLGXGLYRR-GHMZBOCLSA-N 1 0 262.375 -0.087 40 0 CBABRO CN(C[C@@]1(O)CCCN(c2ncccn2)C1)C(=O)C[NH3+] ZINC000257233018 352385636 /nfs/dbraw/zinc/38/56/36/352385636.db2.gz GNKCZXHZYUMEBO-ZDUSSCGKSA-N 1 0 279.344 -0.775 40 0 CBABRO O=S1(=O)N(CC(F)(F)F)CCN1C1C[NH2+]C1 ZINC000409434272 353927478 /nfs/dbraw/zinc/92/74/78/353927478.db2.gz WEYRPCRLMRRCRE-UHFFFAOYSA-N 1 0 259.253 -0.617 40 0 CBABRO CC1(C)C[C@@H]2CN(C(=O)CC[C@H]([NH3+])C(N)=O)CC[C@@H]2O1 ZINC000585286084 355047208 /nfs/dbraw/zinc/04/72/08/355047208.db2.gz NQCMKKSBEFJUQX-VWYCJHECSA-N 1 0 283.372 -0.005 40 0 CBABRO CO[C@@H]1COC[C@@H](C[NH2+]Cc2cncn2C)[C@@H]1O ZINC000585286602 355048131 /nfs/dbraw/zinc/04/81/31/355048131.db2.gz MZMIUTCZCPBPIP-JLLWLGSASA-N 1 0 255.318 -0.468 40 0 CBABRO CNC(=O)C[C@H]1CN(C(=O)/C=C/C[NH+](C)C)C[C@@H]1O ZINC000585289630 355048167 /nfs/dbraw/zinc/04/81/67/355048167.db2.gz LAXBTLDUYJXBBX-NNOMMRTBSA-N 1 0 269.345 -0.940 40 0 CBABRO C[N@@H+]1C[C@@H]2COCCN2C2(CN(C(=O)C3CC3)C2)C1 ZINC000604381184 355724257 /nfs/dbraw/zinc/72/42/57/355724257.db2.gz FJLFDWRUYGCWTR-GFCCVEGCSA-N 1 0 265.357 -0.376 40 0 biogenic,in-vitro CBABRO CCCNC(=O)C[C@@H]1C[C@H]2O[C@H](C[NH+](C)C)[C@@H](O)[C@H]2O1 ZINC000604381979 355725389 /nfs/dbraw/zinc/72/53/89/355725389.db2.gz XKQLEOJBNAHLHR-LZFBMIIGSA-N 1 0 286.372 -0.250 40 0 biogenic,in-vitro CBABRO NC1N=NC2(CC[NH+](Cc3ccccc3)CC2)NN1 ZINC000072415077 283409507 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283.372 -0.312 40 0 CBABRO O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CC[NH2+]CCO ZINC000170623091 372830127 /nfs/dbraw/zinc/83/01/27/372830127.db2.gz XDWKVGTWSHBCSO-DTIDVZRVSA-N 1 0 250.298 -0.625 40 0 CBABRO C[C@@]1(C(N)=O)CN(C(=O)C2CC[NH2+]CC2)CCO1 ZINC000205680543 372865006 /nfs/dbraw/zinc/86/50/06/372865006.db2.gz MFWOLQROWTYCRS-LBPRGKRZSA-N 1 0 255.318 -0.911 40 0 CBABRO C[N@H+]1Cc2cncn2[C@H](C(=O)N2CCOCC2)C1 ZINC000248095183 372888376 /nfs/dbraw/zinc/88/83/76/372888376.db2.gz XHPNKOLRALXQTG-NSHDSACASA-N 1 0 250.302 -0.272 40 0 CBABRO Cc1cccc(C(=O)N2CC[N@@H+](C)C[C@@H](C(N)=O)C2)n1 ZINC000257212843 190012791 /nfs/dbraw/zinc/01/27/91/190012791.db2.gz CFENNWVKQAXXHQ-LLVKDONJSA-N 1 0 276.340 -0.121 40 0 CBABRO CN([C@H]1CC2(CC[NH2+]CC2)OC[C@]1(C)O)S(C)(=O)=O ZINC000257217614 190013826 /nfs/dbraw/zinc/01/38/26/190013826.db2.gz CZTHFRDFMZSDQD-QWRGUYRKSA-N 1 0 292.401 -0.460 40 0 CBABRO Nc1ncnc2c1ncn2[C@H]1CC[N@H+](CCO)CC[C@@H]1O ZINC000257230108 190016403 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CNC(=O)[C@H]1CN(Cc2cncn2C)CC[N@H+](C)C1 ZINC000257309790 190031487 /nfs/dbraw/zinc/03/14/87/190031487.db2.gz UCKHLLKVOBDLNW-LLVKDONJSA-N 1 0 265.361 -0.470 40 0 CBABRO CC[NH+]1CCC(N2CCN(C(C)=O)C[C@H](C(N)=O)C2)CC1 ZINC000257289197 190027950 /nfs/dbraw/zinc/02/79/50/190027950.db2.gz PXLIGIPWVZKASV-ZDUSSCGKSA-N 1 0 296.415 -0.264 40 0 CBABRO CC(C)S(=O)(=O)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257293391 190028538 /nfs/dbraw/zinc/02/85/38/190028538.db2.gz QPGUAXZLZBWZDD-GHMZBOCLSA-N 1 0 262.375 -0.135 40 0 CBABRO COCC(=O)N1CC2(C[C@@]1(C)CO)CC[NH2+]CC2 ZINC000257319178 190033686 /nfs/dbraw/zinc/03/36/86/190033686.db2.gz VRCSZILQAZLUCQ-LBPRGKRZSA-N 1 0 256.346 -0.014 40 0 CBABRO C[C@]1(C(=O)NCCCn2ccnc2)C[NH2+]CCO1 ZINC000257333534 190035377 /nfs/dbraw/zinc/03/53/77/190035377.db2.gz YBYMOPGNABNLRF-GFCCVEGCSA-N 1 0 252.318 -0.232 40 0 CBABRO O=S1(=O)C[C@@H]2[NH2+]CCN(Cc3cccc(O)c3)[C@@H]2C1 ZINC000261338514 190039338 /nfs/dbraw/zinc/03/93/38/190039338.db2.gz RSNZCZPCFIZWLI-QWHCGFSZSA-N 1 0 282.365 -0.037 40 0 CBABRO [NH3+]CCOc1cccc(C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)c1 ZINC000257343302 190037697 /nfs/dbraw/zinc/03/76/97/190037697.db2.gz ZSIHKIFTFZXRLP-JHJVBQTASA-N 1 0 280.324 -0.362 40 0 CBABRO COCC[N@H+]1CCc2nnc(CN3CCCC3=O)n2CC1 ZINC000096084959 285061284 /nfs/dbraw/zinc/06/12/84/285061284.db2.gz MFEIYGVYZAUIKR-UHFFFAOYSA-N 1 0 293.371 -0.095 40 0 CBABRO O=S1(=O)C[C@H](O)[C@H]([NH2+]C[C@H]2C[C@H]3C=C[C@@H]2C3)C1 ZINC000044893854 285074057 /nfs/dbraw/zinc/07/40/57/285074057.db2.gz MGBZZIDDRIAMOE-KQSJRHEJSA-N 1 0 257.355 -0.054 40 0 CBABRO O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CCN1CC[NH2+]CC1 ZINC000022458553 296424622 /nfs/dbraw/zinc/42/46/22/296424622.db2.gz KDARPBVDZSKVMZ-MPZDIEGVSA-N 1 0 275.352 -0.301 40 0 CBABRO CCn1cc(S(=O)(=O)CCN2CC[NH2+]CC2)c(C)n1 ZINC000096524246 256731638 /nfs/dbraw/zinc/73/16/38/256731638.db2.gz MJMNKFHTRWTZDI-UHFFFAOYSA-N 1 0 286.401 -0.110 40 0 CBABRO CC(=O)Nc1ccc(S(=O)(=O)NCC[NH3+])cc1 ZINC000005726277 170133595 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NS(=O)(=O)c1cncc(Cl)c1N1CC[NH2+]CC1 ZINC000072210710 419469951 /nfs/dbraw/zinc/46/99/51/419469951.db2.gz BZZAJUNNMLYXRK-UHFFFAOYSA-N 1 0 276.749 -0.208 40 0 CBABRO O=C(c1cn(C2CC[NH2+]CC2)nn1)N1CCOCC1 ZINC000071215239 419470531 /nfs/dbraw/zinc/47/05/31/419470531.db2.gz OJERLZJMGDQUIZ-UHFFFAOYSA-N 1 0 265.317 -0.325 40 0 CBABRO COc1ccc(C(N)=O)cc1S(=O)(=O)NCC[NH3+] ZINC000096529971 419475508 /nfs/dbraw/zinc/47/55/08/419475508.db2.gz JXTAAQGRFNTCPD-UHFFFAOYSA-N 1 0 273.314 -0.969 40 0 CBABRO NC(=[NH2+])c1ccc(CNC(=O)[C@H]2CCC(=O)N2)cc1 ZINC000242543530 419590327 /nfs/dbraw/zinc/59/03/27/419590327.db2.gz KEAXYILJERDOCX-SNVBAGLBSA-N 1 0 260.297 -0.135 40 0 CBABRO CC[NH+](CC)C[C@@H]1OC[C@@H](NC(=O)COC)[C@H]1O ZINC000514288547 420355645 /nfs/dbraw/zinc/35/56/45/420355645.db2.gz HWRRFEHIZQEASR-JFGNBEQYSA-N 1 0 260.334 -0.781 40 0 biogenic,in-vitro CBABRO CN(C)C(=O)COCc1ncn2c1C[NH2+]CCC2 ZINC000306134962 276743038 /nfs/dbraw/zinc/74/30/38/276743038.db2.gz OCQMUYMWJHRSCZ-UHFFFAOYSA-N 1 0 252.318 -0.019 40 0 CBABRO CNC(=O)[C@H]1CN(c2cc(C)ncn2)CC[N@H+](C)C1 ZINC000257305281 277245637 /nfs/dbraw/zinc/24/56/37/277245637.db2.gz SPGLKOUQINRHPZ-LLVKDONJSA-N 1 0 263.345 -0.101 40 0 CBABRO CC[NH+](CC)CCN(S(C)(=O)=O)S(C)(=O)=O ZINC000005469530 279103084 /nfs/dbraw/zinc/10/30/84/279103084.db2.gz CIACGPVDNFWRBY-UHFFFAOYSA-N 1 0 272.392 -0.451 40 0 CBABRO CN(C)C(=O)COC[C@@H]1C[NH2+]Cc2ccnn2C1 ZINC000306125112 281937545 /nfs/dbraw/zinc/93/75/45/281937545.db2.gz CHPVIDYRKIUUIT-SNVBAGLBSA-N 1 0 252.318 -0.293 40 0 CBABRO Nc1nc2c(c(N)n1)CC1(CCN(C(=O)CC[NH3+])CC1)O2 ZINC000257218036 295224709 /nfs/dbraw/zinc/22/47/09/295224709.db2.gz DBPOOUYENFUZKS-UHFFFAOYSA-N 1 0 292.343 -0.714 40 0 CBABRO Nc1nc2c(c(N)n1)C[C@]1(CCN(C(=O)CCC[NH3+])C1)O2 ZINC000257304848 295227439 /nfs/dbraw/zinc/22/74/39/295227439.db2.gz SNJUUZNUPBTSPE-ZDUSSCGKSA-N 1 0 292.343 -0.714 40 0 CBABRO COC[C@@H]1C[N@H+](C)C2(CN(C(=O)c3cc(=O)[nH]cn3)C2)C1 ZINC000585093992 570251101 /nfs/dbraw/zinc/25/11/01/570251101.db2.gz XHHOKRHLACOQLA-JTQLQIEISA-N 1 0 292.339 -0.025 40 0 CBABRO CC[C@H](C)[C@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] ZINC000005706874 574412568 /nfs/dbraw/zinc/41/25/68/574412568.db2.gz QYLJIYOGHRGUIH-YIZRAAEISA-N 1 0 287.364 -0.808 40 0 endogenous,in-man CBABRO CC(C)[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cncn2)[C@H]1O ZINC000952844766 790934038 /nfs/dbraw/zinc/93/40/38/790934038.db2.gz YBTLWRBYEFQLDL-MVCUBJFGSA-N 1 0 254.290 -0.698 40 0 biogenic,in-vitro CBABRO Cn1cc(C(=O)N[C@H]2C[NH2+][C@@H]3CCCO[C@@H]32)cn1 ZINC000096057160 185077046 /nfs/dbraw/zinc/07/70/46/185077046.db2.gz WEHQJECVGZGVIH-VWYCJHECSA-N 1 0 250.302 -0.331 40 0 CBABRO O=C(NC[C@H]1C[NH2+]Cc2nccn2C1)c1ccnnc1 ZINC000096059202 185078696 /nfs/dbraw/zinc/07/86/96/185078696.db2.gz KFKQPXBPDSXRQK-SNVBAGLBSA-N 1 0 272.312 -0.178 40 0 CBABRO COCCNC(=O)[C@]12COC[C@H]1C[N@@H+](C1CCOCC1)C2 ZINC000096111146 185101642 /nfs/dbraw/zinc/10/16/42/185101642.db2.gz RRTYDINUIQWODE-IUODEOHRSA-N 1 0 298.383 -0.124 40 0 CBABRO Cn1c(=O)c2ccc([C@@H]3CC[NH2+]C3)nc2n(C)c1=O ZINC000257198045 282560201 /nfs/dbraw/zinc/56/02/01/282560201.db2.gz RHNFZIGXEQYZQJ-MRVPVSSYSA-N 1 0 260.297 -0.291 40 0 CBABRO C[C@@H]1CCC[C@@H]1OC[C@@H](O)C[NH+](CCO)CCO ZINC000012414213 351334160 /nfs/dbraw/zinc/33/41/60/351334160.db2.gz LGOCJTZJSNPYME-AGIUHOORSA-N 1 0 261.362 -0.161 40 0 CBABRO NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCC[NH2+]1 ZINC000001569737 351304075 /nfs/dbraw/zinc/30/40/75/351304075.db2.gz QWKXKQOEFDFKMB-VXGBXAGGSA-N 1 0 261.325 -0.049 40 0 CBABRO NC(=O)CNC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12 ZINC000002559489 351309209 /nfs/dbraw/zinc/30/92/09/351309209.db2.gz AAERTEZFXPAESI-JTQLQIEISA-N 1 0 260.297 -0.361 40 0 CBABRO CC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)NCCOC ZINC000006953154 351325618 /nfs/dbraw/zinc/32/56/18/351325618.db2.gz BFAHEWONQGGFFK-JTQLQIEISA-N 1 0 257.334 -0.651 40 0 CBABRO C[C@@H]1CCC[C@@H]1OC[C@H](O)C[NH+](CCO)CCO ZINC000010434849 351328498 /nfs/dbraw/zinc/32/84/98/351328498.db2.gz LGOCJTZJSNPYME-UPJWGTAASA-N 1 0 261.362 -0.161 40 0 CBABRO Cn1c2ncc3c(c2c(=O)n(CC[NH3+])c1=O)CCCC3=O ZINC000019962362 351353237 /nfs/dbraw/zinc/35/32/37/351353237.db2.gz NUVZISGILRRUKE-UHFFFAOYSA-N 1 0 288.307 -0.427 40 0 CBABRO O=C(CN1CC[NH2+]CC1)NCc1ccc2c(c1)OCO2 ZINC000023292093 351359379 /nfs/dbraw/zinc/35/93/79/351359379.db2.gz KBHYJFSRABSSFD-UHFFFAOYSA-N 1 0 277.324 -0.063 40 0 CBABRO C[C@]12CN(C(=O)C[NH3+])C[C@H]1NC(=O)c1ccccc1C2=O ZINC000072395028 351646374 /nfs/dbraw/zinc/64/63/74/351646374.db2.gz RRLCNHFCKADMBG-ABAIWWIYSA-N 1 0 287.319 -0.212 40 0 CBABRO C[N@@H+]1CCC[C@H](C(=O)NCCN2CCOCC2)C1 ZINC000082303285 351711962 /nfs/dbraw/zinc/71/19/62/351711962.db2.gz YHIIZTCTBDVYDA-LBPRGKRZSA-N 1 0 255.362 -0.223 40 0 CBABRO Cn1cc(S(=O)(=O)N2C[C@H]3C[NH2+]C[C@H](C3)C2)cn1 ZINC000095093760 351767491 /nfs/dbraw/zinc/76/74/91/351767491.db2.gz PSMQEAXIAGPFET-AOOOYVTPSA-N 1 0 270.358 -0.350 40 0 CBABRO CS(=O)(=O)c1ccc(COC[C@@H](O)C[NH3+])cc1 ZINC000095096264 351767863 /nfs/dbraw/zinc/76/78/63/351767863.db2.gz ILZQJLCLDYGJIB-JTQLQIEISA-N 1 0 259.327 -0.074 40 0 CBABRO CCNC(=O)[C@@H]1CCC[N@@H+]1C1(C(=O)NC)CCOCC1 ZINC000096113114 351772670 /nfs/dbraw/zinc/77/26/70/351772670.db2.gz JLQWLWSLGSYUNN-NSHDSACASA-N 1 0 283.372 -0.118 40 0 biogenic,in-vitro CBABRO COCc1cc(=O)n(C)c(N2CCC[C@H]([NH3+])C2)n1 ZINC000096516810 351774781 /nfs/dbraw/zinc/77/47/81/351774781.db2.gz SOGYMIHDXLGUIS-VIFPVBQESA-N 1 0 252.318 -0.146 40 0 CBABRO Nc1nc(N2CC[NH2+]CC2)ncc1C(=O)NC1CC1 ZINC000096517237 351774819 /nfs/dbraw/zinc/77/48/19/351774819.db2.gz LFLONLKMWMEGRO-UHFFFAOYSA-N 1 0 262.317 -0.639 40 0 CBABRO CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(N)C[NH3+] ZINC000218584180 352235915 /nfs/dbraw/zinc/23/59/15/352235915.db2.gz XZENJZYTTXWSKX-DCAQKATOSA-N 1 0 258.318 -0.008 40 0 CBABRO CC(=O)N[C@H]1C[N@@H+](C)C2(C1)CCN(CCO)CC2 ZINC000205699678 352229007 /nfs/dbraw/zinc/22/90/07/352229007.db2.gz PMWNTQXALLXQBM-GFCCVEGCSA-N 1 0 255.362 -0.347 40 0 CBABRO Cc1noc(C)c1C[NH2+][C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O ZINC000225503550 352248617 /nfs/dbraw/zinc/24/86/17/352248617.db2.gz UBHXKCJVSDGFGR-HKWIRBFKSA-N 1 0 256.302 -0.516 40 0 biogenic,in-vitro CBABRO O=C(NC[C@@H]1CC[C@H]2[NH2+]CCO[C@H]21)c1ccnnc1 ZINC000247526604 352347037 /nfs/dbraw/zinc/34/70/37/352347037.db2.gz ZKNPCGIHNFWAOZ-WCQGTBRESA-N 1 0 262.313 -0.027 40 0 CBABRO O=c1[nH]c([C@@H]2C[NH2+]C[C@@H](O)[C@@H]2O)nc2ccccc12 ZINC000253536615 352383606 /nfs/dbraw/zinc/38/36/06/352383606.db2.gz YNKSWQKXYOKZKT-FBIMIBRVSA-N 1 0 261.281 -0.256 40 0 CBABRO CS(=O)(=O)NCC(=O)N1CCC[C@H]2[NH2+]CCCC[C@@H]21 ZINC000257229665 352385454 /nfs/dbraw/zinc/38/54/54/352385454.db2.gz FZAPUWQYIPNVLZ-MNOVXSKESA-N 1 0 289.401 -0.331 40 0 CBABRO CC[C@H](C(=O)N1CC(=O)N(CCOC)C1)[NH+](C)C ZINC000330442100 352825120 /nfs/dbraw/zinc/82/51/20/352825120.db2.gz RHWODXSMZYSDJU-SNVBAGLBSA-N 1 0 257.334 -0.399 40 0 CBABRO CC[C@@H](C(=O)N1CC(=O)N(CCOC)C1)[NH+](C)C ZINC000330442099 352825775 /nfs/dbraw/zinc/82/57/75/352825775.db2.gz RHWODXSMZYSDJU-JTQLQIEISA-N 1 0 257.334 -0.399 40 0 CBABRO O=C(C1C[NH2+]C1)N1CC[C@](CO)(C(F)(F)F)C1 ZINC000409435030 353927435 /nfs/dbraw/zinc/92/74/35/353927435.db2.gz SBJBKARMUSXJRO-VIFPVBQESA-N 1 0 252.236 -0.021 40 0 CBABRO O=S1(=O)N(CC(F)(F)F)CCCN1C1C[NH2+]C1 ZINC000409432282 353927587 /nfs/dbraw/zinc/92/75/87/353927587.db2.gz NFXMGIRGHRNAIE-UHFFFAOYSA-N 1 0 273.280 -0.227 40 0 CBABRO COC[C@]1(CC(N)=O)CN(Cc2ccnc(C)n2)CCO1 ZINC000585275353 355046515 /nfs/dbraw/zinc/04/65/15/355046515.db2.gz CXNQVKGJAHKVGS-AWEZNQCLSA-N 1 0 294.355 -0.122 40 0 CBABRO CNC(=O)[C@H]1CN(C(=O)C2([NH3+])CCCC2)CC[N@H+](C)C1 ZINC000585182315 355046749 /nfs/dbraw/zinc/04/67/49/355046749.db2.gz BYKDRFOYFRTEBZ-LLVKDONJSA-N 1 0 282.388 -0.606 40 0 CBABRO Cc1n[nH]cc1C[N@H+]1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1C(C)C ZINC000585295159 355048975 /nfs/dbraw/zinc/04/89/75/355048975.db2.gz NPJZLLCKMAYLBW-XQHKEYJVSA-N 1 0 269.345 -0.359 40 0 CBABRO Cc1cccc(C[N@H+]2[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2C)n1 ZINC000585293757 355049013 /nfs/dbraw/zinc/04/90/13/355049013.db2.gz ADBJWFBNDQEPMP-ZBAXXZLZSA-N 1 0 252.314 -0.323 40 0 CBABRO CC(C)NC(=O)N1CC2(C1)C[N@H+](C)C[C@@H]1COCCN12 ZINC000604381708 355723925 /nfs/dbraw/zinc/72/39/25/355723925.db2.gz LHPUYHAYCDVLMU-GFCCVEGCSA-N 1 0 282.388 -0.195 40 0 biogenic,in-vitro CBABRO O=C(N[C@@H]1CCCC[C@@H](O)[C@@H]1O)C1CC[NH2+]CC1 ZINC000257231152 284023645 /nfs/dbraw/zinc/02/36/45/284023645.db2.gz GFNCXRZUGCVGGA-IJLUTSLNSA-N 1 0 256.346 -0.233 40 0 CBABRO C[NH+](C)C[C@@]1(O)CCN(C(=O)Cc2cnc[nH]2)C1 ZINC000205685836 372865499 /nfs/dbraw/zinc/86/54/99/372865499.db2.gz DURRQKOSCKEPAO-LBPRGKRZSA-N 1 0 252.318 -0.523 40 0 CBABRO COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(N)C[NH3+])cc1 ZINC000252514322 372898119 /nfs/dbraw/zinc/89/81/19/372898119.db2.gz CGGWYKDEXDZBRG-UTUOFQBUSA-N 1 0 270.354 -0.138 40 0 CBABRO Cc1nc(CC(=O)N2CC[N@@H+](C)C[C@@H](C(N)=O)C2)cs1 ZINC000257206140 190011632 /nfs/dbraw/zinc/01/16/32/190011632.db2.gz BCALEVHUQDETGG-SNVBAGLBSA-N 1 0 296.396 -0.130 40 0 CBABRO CCc1nccn1CC(=O)N1CC[N@H+](C)C[C@@H](C(N)=O)C1 ZINC000257234323 190017331 /nfs/dbraw/zinc/01/73/31/190017331.db2.gz GSZVPACFAVWCBZ-LLVKDONJSA-N 1 0 293.371 -0.679 40 0 CBABRO C[NH+](C)[C@@H]1CN(C(=O)CCCn2ccnc2)C[C@H]1O ZINC000257238583 190017650 /nfs/dbraw/zinc/01/76/50/190017650.db2.gz HLRLPTBBBBHLFF-VXGBXAGGSA-N 1 0 266.345 -0.203 40 0 CBABRO C[NH+]1CCC(N2C[C@@H](O)[C@H](NC(=O)c3cnc[nH]3)C2)CC1 ZINC000257244149 190019618 /nfs/dbraw/zinc/01/96/18/190019618.db2.gz IKCRTNMEEGJKOT-CHWSQXEVSA-N 1 0 293.371 -0.721 40 0 CBABRO Cn1nccc1CCC(=O)N1[C@@H](CC(N)=O)CC[C@H]1C[NH3+] ZINC000257249744 190019870 /nfs/dbraw/zinc/01/98/70/190019870.db2.gz JJPHQMXPKQQLIE-NEPJUHHUSA-N 1 0 293.371 -0.454 40 0 CBABRO CCn1nc(C(=O)N2CC[N@H+](C)C[C@H](C(N)=O)C2)cc1C ZINC000257265100 190023469 /nfs/dbraw/zinc/02/34/69/190023469.db2.gz LXIBXFWZNUFLGS-NSHDSACASA-N 1 0 293.371 -0.299 40 0 CBABRO Cc1cc(C(=O)N2CC[N@@H+](C)C[C@H](C(N)=O)C2)no1 ZINC000257254869 190021041 /nfs/dbraw/zinc/02/10/41/190021041.db2.gz KEZZCWNVZJWXPF-VIFPVBQESA-N 1 0 266.301 -0.528 40 0 CBABRO CNC(=O)[C@@H]1CN(C(=O)c2cc(C)on2)CC[N@H+](C)C1 ZINC000257263443 190022354 /nfs/dbraw/zinc/02/23/54/190022354.db2.gz LPYKGWJCXSUUIX-JTQLQIEISA-N 1 0 280.328 -0.267 40 0 CBABRO CC(=O)N1CCC[C@H]1C(=O)N1CC[C@](O)(C[NH+](C)C)C1 ZINC000257276709 190025568 /nfs/dbraw/zinc/02/55/68/190025568.db2.gz NUVORNIETWEZLY-JSGCOSHPSA-N 1 0 283.372 -0.478 40 0 CBABRO C[N@H+](CCC(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O)Cc1cccnc1 ZINC000257279865 190025633 /nfs/dbraw/zinc/02/56/33/190025633.db2.gz OIMOZPBEMBBPBD-UMVBOHGHSA-N 1 0 293.367 -0.096 40 0 CBABRO O=C(NC[C@]1(O)C[NH2+]CCOC1)c1ccccn1 ZINC000257281905 190025964 /nfs/dbraw/zinc/02/59/64/190025964.db2.gz ORKIPRAQZJZBLT-GFCCVEGCSA-N 1 0 251.286 -0.838 40 0 CBABRO C[C@@]1(C(=O)NCCN2CCCC2=O)C[NH2+]CCO1 ZINC000257285980 190026834 /nfs/dbraw/zinc/02/68/34/190026834.db2.gz PJQAAMVULZPUHQ-LBPRGKRZSA-N 1 0 255.318 -0.897 40 0 CBABRO CNC(=O)[C@H]1CN(C(=O)Cn2cc(C)cn2)CC[N@H+](C)C1 ZINC000257276483 190024462 /nfs/dbraw/zinc/02/44/62/190024462.db2.gz NTXNSYNHDNSHFN-GFCCVEGCSA-N 1 0 293.371 -0.672 40 0 CBABRO O=C(CN1CCOCC1)N1CC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000257274129 190024756 /nfs/dbraw/zinc/02/47/56/190024756.db2.gz NJRHIOIPVROKHF-OAHLLOKOSA-N 1 0 297.399 -0.622 40 0 CBABRO CNC(=O)[C@@H]1CN(C(=O)Cn2cc(C)cn2)CC[N@H+](C)C1 ZINC000257276484 190024833 /nfs/dbraw/zinc/02/48/33/190024833.db2.gz NTXNSYNHDNSHFN-LBPRGKRZSA-N 1 0 293.371 -0.672 40 0 CBABRO CNC(=O)C[NH+]1CCC2(CN(C(C)=O)[C@](C)(CO)C2)CC1 ZINC000257275855 190024968 /nfs/dbraw/zinc/02/49/68/190024968.db2.gz NRFWHVWXJQPPMO-AWEZNQCLSA-N 1 0 297.399 -0.182 40 0 CBABRO CNC(=O)[C@@H]1CN(Cc2cncn2C)CC[N@H+](C)C1 ZINC000257309791 190031500 /nfs/dbraw/zinc/03/15/00/190031500.db2.gz UCKHLLKVOBDLNW-NSHDSACASA-N 1 0 265.361 -0.470 40 0 CBABRO Cn1cnnc1C1(C)CC[NH+]([C@H]2COC[C@H]2O)CC1 ZINC000257293718 190028172 /nfs/dbraw/zinc/02/81/72/190028172.db2.gz QQVXIEOEQIMNRW-WDEREUQCSA-N 1 0 266.345 -0.072 40 0 CBABRO O=C(Cn1cccn1)N1CC[C@](O)(C[NH+]2CCCC2)C1 ZINC000257314847 190032877 /nfs/dbraw/zinc/03/28/77/190032877.db2.gz UYTQELXHQNEBAA-AWEZNQCLSA-N 1 0 278.356 -0.058 40 0 CBABRO C[N@@H+]1CCN(Cc2cscn2)C[C@H](C(N)=O)C1 ZINC000257331259 190035837 /nfs/dbraw/zinc/03/58/37/190035837.db2.gz XSBBVCXSNJGNQV-SECBINFHSA-N 1 0 254.359 -0.008 40 0 CBABRO CN(C)C(=O)[C@H]1CN(CCO)CC[N@@H+](C2CCOCC2)C1 ZINC000257339818 190037041 /nfs/dbraw/zinc/03/70/41/190037041.db2.gz ZDIZPALEDOPGKW-ZDUSSCGKSA-N 1 0 299.415 -0.520 40 0 CBABRO COCCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)C[NH+](C)C ZINC000096245839 256832588 /nfs/dbraw/zinc/83/25/88/256832588.db2.gz DVHKQWPMCKOUHK-MNOVXSKESA-N 1 0 269.345 -0.604 40 0 CBABRO OCCC[NH2+]Cc1cnc(N2CCOCC2)nc1 ZINC000062717775 262303017 /nfs/dbraw/zinc/30/30/17/262303017.db2.gz ALHUJZNQYRLPRS-UHFFFAOYSA-N 1 0 252.318 -0.215 40 0 CBABRO C[C@@H]1CCC[C@H]1OC[C@@H](O)C[NH+](CCO)CCO ZINC000012414215 296491399 /nfs/dbraw/zinc/49/13/99/296491399.db2.gz LGOCJTZJSNPYME-FRRDWIJNSA-N 1 0 261.362 -0.161 40 0 CBABRO CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)C[NH3+] ZINC000218133052 286629042 /nfs/dbraw/zinc/62/90/42/286629042.db2.gz CRJMXHAJWOXCEO-TUAOUCFPSA-N 1 0 284.337 -0.418 40 0 CBABRO CC(C)[N@H+](CCO)C[C@@H](O)Cn1cnc2c1ncnc2N ZINC000005498916 170104884 /nfs/dbraw/zinc/10/48/84/170104884.db2.gz GWHMMEXQNSJLJS-SNVBAGLBSA-N 1 0 294.359 -0.528 40 0 CBABRO C[N@@H+]1CCC[C@H](c2nnc3n2CCN(CC(N)=O)CC3)C1 ZINC000072367796 176382619 /nfs/dbraw/zinc/38/26/19/176382619.db2.gz DQNRMGQSHWBMDD-NSHDSACASA-N 1 0 292.387 -0.569 40 0 CBABRO CNC(=O)c1cc(C)nc([C@@]2(C)CCCN2C(=O)C[NH3+])n1 ZINC000072388344 176393137 /nfs/dbraw/zinc/39/31/37/176393137.db2.gz UXGUDDWZUZVNSC-CQSZACIVSA-N 1 0 291.355 -0.059 40 0 CBABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(N)C[NH3+] ZINC000242538702 419590769 /nfs/dbraw/zinc/59/07/69/419590769.db2.gz JCOHYBPQAGZKPP-JHJVBQTASA-N 1 0 298.364 -0.028 40 0 CBABRO CC[NH+](CC)C[C@@H]1OC[C@H](NCc2nccn2C)[C@H]1O ZINC000514288615 420357274 /nfs/dbraw/zinc/35/72/74/420357274.db2.gz JCYRIFKNEZXBQQ-SGMGOOAPSA-N 1 0 282.388 -0.020 40 0 biogenic,in-vitro CBABRO CC[NH+](CC)C[C@@H]1OC[C@@H](NC(=O)NCCOC)[C@H]1O ZINC000514288538 420357555 /nfs/dbraw/zinc/35/75/55/420357555.db2.gz HSROLSYWEGBYSL-GRYCIOLGSA-N 1 0 289.376 -0.598 40 0 biogenic,in-vitro CBABRO CC(=O)N1CC2(C1)C[N@H+](CC(C)C)C[C@H]1C[C@@H](O)CN12 ZINC000514289545 420358010 /nfs/dbraw/zinc/35/80/10/420358010.db2.gz NVLGALYYJSSDCW-ZIAGYGMSSA-N 1 0 281.400 -0.006 40 0 biogenic,in-vitro CBABRO O=S(=O)(NCC[C@H]1C[NH2+]Cc2ccnn21)C1CC1 ZINC000585111972 420477334 /nfs/dbraw/zinc/47/73/34/420477334.db2.gz GDNDMWMPBQZXKI-JTQLQIEISA-N 1 0 270.358 -0.001 40 0 CBABRO C[C@H](O)C[NH2+]Cc1cnc(N2CCOCC2)nc1 ZINC000062717776 262302998 /nfs/dbraw/zinc/30/29/98/262302998.db2.gz PJNYEERBUAROTM-JTQLQIEISA-N 1 0 252.318 -0.216 40 0 CBABRO CNC(=O)[C@@H]1C[N@H+](C)C[C@@H]1NC(=O)c1cscn1 ZINC000257279094 277245617 /nfs/dbraw/zinc/24/56/17/277245617.db2.gz OEZWKGQOLFZRCI-SFYZADRCSA-N 1 0 268.342 -0.451 40 0 CBABRO CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)C[NH3+] ZINC000218578909 277501026 /nfs/dbraw/zinc/50/10/26/277501026.db2.gz DXPIRRZIEDDFJH-MXWKQRLJSA-N 1 0 258.318 -0.008 40 0 CBABRO [NH3+]CCC(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1 ZINC000257249141 295225265 /nfs/dbraw/zinc/22/52/65/295225265.db2.gz JGYVLHXGQWNEBU-NXEZZACHSA-N 1 0 277.315 -0.362 40 0 CBABRO [NH3+][C@H]1CCc2c(ccc(=O)n2CCN2CCOCC2)C1 ZINC000306138116 295341528 /nfs/dbraw/zinc/34/15/28/295341528.db2.gz RPQICAGBWFYOOJ-ZDUSSCGKSA-N 1 0 277.368 -0.004 40 0 CBABRO O=C(C1C[NH2+]C1)N1CCN([C@H]2CCSC2)CC1 ZINC000367823527 295454832 /nfs/dbraw/zinc/45/48/32/295454832.db2.gz VCHFYDXRUBDPRK-NSHDSACASA-N 1 0 255.387 -0.145 40 0 CBABRO C[NH+](C)CC(=O)N1C[C@@]2(CCNC2=O)CC(F)(F)C1 ZINC000585093353 570251244 /nfs/dbraw/zinc/25/12/44/570251244.db2.gz QSPHDTCUIRIDBD-LLVKDONJSA-N 1 0 275.299 -0.078 40 0 CBABRO O=C(NC[C@@H]1C[NH2+]Cc2nccn2C1)c1cnccn1 ZINC000096059199 185079185 /nfs/dbraw/zinc/07/91/85/185079185.db2.gz BNCGNGFKUVDLCZ-JTQLQIEISA-N 1 0 272.312 -0.178 40 0 CBABRO Cn1cc(N2C[C@@]3(CC[N@H+](CCO)C3)CC2=O)cn1 ZINC000096077957 185089256 /nfs/dbraw/zinc/08/92/56/185089256.db2.gz NTGVUXSEQNRBAJ-ZDUSSCGKSA-N 1 0 264.329 -0.159 40 0 CBABRO Cn1cc(N2C[C@]3(CC[N@H+](CCO)C3)CC2=O)cn1 ZINC000096077958 185089616 /nfs/dbraw/zinc/08/96/16/185089616.db2.gz NTGVUXSEQNRBAJ-CYBMUJFWSA-N 1 0 264.329 -0.159 40 0 CBABRO C[NH2+]CC(=O)N1CCOC[C@@H]1c1cc(=O)[nH]c(C)n1 ZINC000257229111 290638452 /nfs/dbraw/zinc/63/84/52/290638452.db2.gz FWSAGXHHSWGRPE-SNVBAGLBSA-N 1 0 266.301 -0.390 40 0 CBABRO CNC(=S)[C@H]([NH3+])CCC[C@@H]1NC(=S)N(C)C1=O ZINC000001611599 351304803 /nfs/dbraw/zinc/30/48/03/351304803.db2.gz PYRDZQPETYCAGE-RQJHMYQMSA-N 1 0 274.415 -0.254 40 0 CBABRO O=C(NC1CC1)[C@H]1O[C@H](CC[NH+]2CCOCC2)CC[C@@H]1O ZINC000030878722 351375639 /nfs/dbraw/zinc/37/56/39/351375639.db2.gz ZCNJRAICXMKHMT-IHRRRGAJSA-N 1 0 298.383 -0.104 40 0 biogenic,in-vitro CBABRO Nc1nnc(SCC(=O)N2CC[NH2+]CC2)s1 ZINC000036626591 351391316 /nfs/dbraw/zinc/39/13/16/351391316.db2.gz DSHNDAASZZCHPD-UHFFFAOYSA-N 1 0 259.360 -0.356 40 0 CBABRO CCOC(=O)Cc1c(C)nc(N2CC[NH+](C)CC2)[nH]c1=O ZINC000013639752 351337929 /nfs/dbraw/zinc/33/79/29/351337929.db2.gz OUBTWDANVSVUNE-UHFFFAOYSA-N 1 0 294.355 -0.064 40 0 CBABRO C[C@@H](O)CN(C[C@@H](C)O)CN1CC[NH+](C[C@@H](C)O)CC1 ZINC000019326845 351349538 /nfs/dbraw/zinc/34/95/38/351349538.db2.gz SAMYSSLHBYZUEG-MGPQQGTHSA-N 1 0 289.420 -0.994 40 0 CBABRO C[NH+](C)C[C@@]1(COc2cnccn2)C[C@@H](O)[C@@H](O)C1 ZINC000107430543 351795025 /nfs/dbraw/zinc/79/50/25/351795025.db2.gz SDDYDMBRQFHOJS-PTEHBNRSSA-N 1 0 267.329 -0.081 40 0 biogenic,in-vitro CBABRO CN1c2ccccc2[C@]2(C[C@H]2C(=O)NCC[NH3+])C1=O ZINC000096243448 351773605 /nfs/dbraw/zinc/77/36/05/351773605.db2.gz SLELVYWBQPXNDR-HZMBPMFUSA-N 1 0 259.309 -0.004 40 0 CBABRO O=C1CO[C@@]2(CN1c1cccnc1)C[NH2+]CCOC2 ZINC000096240243 351773881 /nfs/dbraw/zinc/77/38/81/351773881.db2.gz ZWSOFNWMCCHNFO-CYBMUJFWSA-N 1 0 263.297 -0.197 40 0 CBABRO CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(C[NH3+])CO ZINC000218132469 352234934 /nfs/dbraw/zinc/23/49/34/352234934.db2.gz RMOFMFALAKCNGT-RWMBFGLXSA-N 1 0 299.348 -0.137 40 0 CBABRO CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(N)C[NH3+] ZINC000218584105 352235929 /nfs/dbraw/zinc/23/59/29/352235929.db2.gz XZENJZYTTXWSKX-AXFHLTTASA-N 1 0 258.318 -0.008 40 0 CBABRO COC[C@H]1C[C@@H]([NH2+]Cc2cccnc2)[C@H](O)[C@@H]1O ZINC000225509161 352248462 /nfs/dbraw/zinc/24/84/62/352248462.db2.gz HRYZMFXMPYWHGO-LPWJVIDDSA-N 1 0 252.314 -0.072 40 0 biogenic,in-vitro CBABRO [NH3+][C@@H]1C[C@H](O)[C@@H](N2CCN(c3ccccc3)CC2)[C@@H]1O ZINC000257334859 352385990 /nfs/dbraw/zinc/38/59/90/352385990.db2.gz YHQZZGZPYQTTOV-LXTVHRRPSA-N 1 0 277.368 -0.370 40 0 CBABRO Cn1cnc2c1[C@H](COCCN1CCOCC1)C[NH2+]C2 ZINC000306127584 352752463 /nfs/dbraw/zinc/75/24/63/352752463.db2.gz GCVSUQVXUZDOFG-LBPRGKRZSA-N 1 0 280.372 -0.044 40 0 CBABRO CNC(=O)C[C@]1(COC)CN(Cc2cnn(C)c2)CCO1 ZINC000585276016 355046699 /nfs/dbraw/zinc/04/66/99/355046699.db2.gz KXLQYDBEZRNKMP-CQSZACIVSA-N 1 0 296.371 -0.226 40 0 CBABRO C[N@@H+]1C[C@H](NC(=O)C[NH+]2CCCCCC2)[C@H](C(N)=O)C1 ZINC000585182339 355046889 /nfs/dbraw/zinc/04/68/89/355046889.db2.gz SWMSALIAYYGALJ-NEPJUHHUSA-N 1 0 282.388 -0.606 40 0 CBABRO C[NH2+]C[C@]1(O)CN(C(=O)c2ccccc2)CC[C@H]1O ZINC000585290626 355048022 /nfs/dbraw/zinc/04/80/22/355048022.db2.gz RMJNCVICAUNWIS-OCCSQVGLSA-N 1 0 264.325 -0.156 40 0 CBABRO CC(=O)N[C@H]1CCN(C(=O)/C=C/C[NH+](C)C)CC[C@@H]1O ZINC000585290102 355048362 /nfs/dbraw/zinc/04/83/62/355048362.db2.gz SAHFDVLFDVLKIO-WWKJKZQJSA-N 1 0 283.372 -0.408 40 0 CBABRO COC(=O)[C@@H]1CN(C(=O)[C@@H]([NH3+])C(C)C)CCN1C(C)=O ZINC000079420040 284099941 /nfs/dbraw/zinc/09/99/41/284099941.db2.gz OXHDITZZGFDKEM-QWRGUYRKSA-N 1 0 285.344 -0.798 40 0 CBABRO CN(C)C(=O)[C@@H]1CNCC[N@@H+](C2CCOCC2)C1 ZINC000072344443 372769147 /nfs/dbraw/zinc/76/91/47/372769147.db2.gz IFLRQXYDOZEUMC-LLVKDONJSA-N 1 0 255.362 -0.225 40 0 CBABRO CN(C)C(=O)[C@H]1CNCC[N@@H+](C2CCOCC2)C1 ZINC000072344444 372770439 /nfs/dbraw/zinc/77/04/39/372770439.db2.gz IFLRQXYDOZEUMC-NSHDSACASA-N 1 0 255.362 -0.225 40 0 CBABRO C[NH2+]CC(=O)N1CCC2(Cc3c([nH]c(=O)[nH]c3=O)O2)CC1 ZINC000257216253 372903377 /nfs/dbraw/zinc/90/33/77/372903377.db2.gz CTSFORLRVVKVCY-UHFFFAOYSA-N 1 0 294.311 -0.597 40 0 CBABRO C[N@H+]1C[C@@H]2Cc3nnc(C(=O)NC4CC4)n3C[C@H]2C1 ZINC000306129741 372967313 /nfs/dbraw/zinc/96/73/13/372967313.db2.gz ILNYEJCSAZRHOQ-DTWKUNHWSA-N 1 0 261.329 -0.096 40 0 CBABRO CC[N@@H+]1C[C@@H]2C[C@@H](O)CN2C2(CN(C(C)=O)C2)C1 ZINC000514290263 373755717 /nfs/dbraw/zinc/75/57/17/373755717.db2.gz VVPBTXIROJTENQ-NWDGAFQWSA-N 1 0 253.346 -0.642 40 0 biogenic,in-vitro CBABRO O[C@@H]1C[C@@H]2CN(Cc3cccnc3)CC3(C[NH2+]C3)N2C1 ZINC000514289894 373755808 /nfs/dbraw/zinc/75/58/08/373755808.db2.gz PPYGGMMDFCTJMR-ZIAGYGMSSA-N 1 0 274.368 -0.326 40 0 biogenic,in-vitro CBABRO COCCC(=O)N1CC[N@@H+](C(C)C)C[C@@H]1C(N)=O ZINC000257243017 190018367 /nfs/dbraw/zinc/01/83/67/190018367.db2.gz IFEKEHKQGCTOCX-SNVBAGLBSA-N 1 0 257.334 -0.571 40 0 CBABRO Cc1ccnn1CCC(=O)N1CC[N@@H+](C)C[C@@H](C(N)=O)C1 ZINC000257285402 190026714 /nfs/dbraw/zinc/02/67/14/190026714.db2.gz PGYGLMPGNFWTCU-GFCCVEGCSA-N 1 0 293.371 -0.543 40 0 CBABRO Cn1nccc1CCC(=O)N1C[C@@H](O)[C@H]([NH+](C)C)C1 ZINC000257275315 190024766 /nfs/dbraw/zinc/02/47/66/190024766.db2.gz NOVVNXFGLWSQDD-VXGBXAGGSA-N 1 0 266.345 -0.514 40 0 CBABRO COCCn1cnnc1C1CC[NH+]([C@H]2COC[C@@H]2O)CC1 ZINC000257292737 190027984 /nfs/dbraw/zinc/02/79/84/190027984.db2.gz QMTBUJBAZPFZAK-STQMWFEESA-N 1 0 296.371 -0.136 40 0 CBABRO CCCS(=O)(=O)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257305204 190030828 /nfs/dbraw/zinc/03/08/28/190030828.db2.gz SOWJZOSGFBPDIL-GHMZBOCLSA-N 1 0 262.375 -0.133 40 0 CBABRO Nc1nonc1C(=O)N1C[C@@H]2CCCC[NH2+][C@@H]2C1 ZINC000257320547 190033289 /nfs/dbraw/zinc/03/32/89/190033289.db2.gz VXHZZBWRMXUCCJ-JGVFFNPUSA-N 1 0 251.290 -0.134 40 0 CBABRO COCC(=O)N1C[C@@H]2[C@H](C1)OCCN2CC[NH+](C)C ZINC000096054313 284782391 /nfs/dbraw/zinc/78/23/91/284782391.db2.gz FTNBUBYXEGVIQD-NEPJUHHUSA-N 1 0 271.361 -0.894 40 0 CBABRO Nc1nccnc1C(=O)N[C@H](CO)C[NH+]1CCCCC1 ZINC000288594735 197123043 /nfs/dbraw/zinc/12/30/43/197123043.db2.gz SRCAHXXILYVPIM-JTQLQIEISA-N 1 0 279.344 -0.365 40 0 CBABRO COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2([NH3+])CO)cc1 ZINC000242547684 256698886 /nfs/dbraw/zinc/69/88/86/256698886.db2.gz KSEYSJHBMBXCDU-UTUOFQBUSA-N 1 0 271.338 -0.105 40 0 CBABRO C[C@@]1(C(N)=O)CN(C(=O)CCC[NH+]2CCCC2)CCO1 ZINC000072379840 289157281 /nfs/dbraw/zinc/15/72/81/289157281.db2.gz OONQEJFTXRODCT-AWEZNQCLSA-N 1 0 283.372 -0.035 40 0 CBABRO O=C([C@@H]1C[NH2+]CC12CCOCC2)N1CCOCC1 ZINC000306128813 304369766 /nfs/dbraw/zinc/36/97/66/304369766.db2.gz HLGAIJXGEQNELI-NSHDSACASA-N 1 0 254.330 -0.139 40 0 CBABRO COC(=O)CC[C@@H](NC(=O)C1CC[NH2+]CC1)C(=O)OC ZINC000001722928 169750634 /nfs/dbraw/zinc/75/06/34/169750634.db2.gz FJPZVHIWQHLVHY-SNVBAGLBSA-N 1 0 286.328 -0.403 40 0 CBABRO O[C@@H]1COCC[C@](O)(C[NH2+]Cc2ccccc2)[C@H]1O ZINC000005437756 170098901 /nfs/dbraw/zinc/09/89/01/170098901.db2.gz HLWVESJXAGZNCN-RDBSUJKOSA-N 1 0 267.325 -0.351 40 0 CBABRO CC(C)OCCCNC(=O)C(=O)NCCC[NH+](C)C ZINC000006328088 170191745 /nfs/dbraw/zinc/19/17/45/170191745.db2.gz BGTDDMOSFFUOLK-UHFFFAOYSA-N 1 0 273.377 -0.014 40 0 CBABRO CN(CCc1ccccc1)[C@H]1[C@@H](C[NH3+])O[C@@H](CO)[C@H]1O ZINC000020465737 171209335 /nfs/dbraw/zinc/20/93/35/171209335.db2.gz UQDOUCURKBUDDX-CBBWQLFWSA-N 1 0 280.368 -0.391 40 0 biogenic,in-vitro CBABRO CC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCC(C)CC1 ZINC000020465978 171209719 /nfs/dbraw/zinc/20/97/19/171209719.db2.gz DJBKEOCLZJSRED-ZOBORPQBSA-N 1 0 286.372 -0.656 40 0 biogenic,in-vitro CBABRO CC[NH+]1CCN(c2nc(C)c(CC(=O)OC)c(=O)[nH]2)CC1 ZINC000013639787 419406784 /nfs/dbraw/zinc/40/67/84/419406784.db2.gz CZQNWDGAZZWCAA-UHFFFAOYSA-N 1 0 294.355 -0.064 40 0 CBABRO CC(C)Nc1ncc(CNCC[NH2+]CCO)cn1 ZINC000062718443 419456879 /nfs/dbraw/zinc/45/68/79/419456879.db2.gz AXSGIWYDWCDSPH-UHFFFAOYSA-N 1 0 253.350 -0.032 40 0 CBABRO CNc1ncc(C[NH2+]CCSc2nnnn2C)cn1 ZINC000062717455 419457863 /nfs/dbraw/zinc/45/78/63/419457863.db2.gz DRIDDIFFSKBMAI-UHFFFAOYSA-N 1 0 280.361 -0.076 40 0 CBABRO Cc1cc(NC(=O)CC[NH3+])n([C@H]2CCS(=O)(=O)C2)n1 ZINC000072220456 419468668 /nfs/dbraw/zinc/46/86/68/419468668.db2.gz QGXNCKSKVHMZAD-VIFPVBQESA-N 1 0 286.357 -0.162 40 0 CBABRO Cn1cccc(S(=O)(=O)N2CC[C@H]([NH3+])C2)c1=O ZINC000096516515 419472939 /nfs/dbraw/zinc/47/29/39/419472939.db2.gz BWBCUJCRLATTEL-QMMMGPOBSA-N 1 0 257.315 -0.893 40 0 CBABRO O=C(NC[C@H]1OC[C@@H]([NH2+]C2CCC2)[C@@H]1O)C1CC1 ZINC000096296085 419473245 /nfs/dbraw/zinc/47/32/45/419473245.db2.gz FRJIGPLCHPFMCC-UTUOFQBUSA-N 1 0 254.330 -0.217 40 0 biogenic,in-vitro CBABRO [NH3+][C@@H]1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1 ZINC000096517434 419474402 /nfs/dbraw/zinc/47/44/02/419474402.db2.gz CGGOBVMJECDMOI-SSDOTTSWSA-N 1 0 283.309 -0.157 40 0 CBABRO Cc1noc(C)c1S(=O)(=O)CCN1CC[NH2+]CC1 ZINC000096524238 419475514 /nfs/dbraw/zinc/47/55/14/419475514.db2.gz SVWKOFPPRHCYRY-UHFFFAOYSA-N 1 0 273.358 -0.030 40 0 CBABRO CN(C)C(=O)[C@@H]1CN(c2ncccn2)CC[N@H+](C)C1 ZINC000257286931 419597487 /nfs/dbraw/zinc/59/74/87/419597487.db2.gz PNRYDKWCDGMRJM-NSHDSACASA-N 1 0 263.345 -0.067 40 0 CBABRO CCN1CC2(C1)CN(C(C)=O)C[C@H]1C[C@@H](O)C[N@H+]12 ZINC000514289494 420356745 /nfs/dbraw/zinc/35/67/45/420356745.db2.gz MNMGMJHFLMYQFB-VXGBXAGGSA-N 1 0 253.346 -0.642 40 0 biogenic,in-vitro CBABRO COC[C@H]1CCC[N@@H+]1C[C@@H]1OC[C@H](NC(=O)C2CC2)[C@H]1O ZINC000514289184 420357668 /nfs/dbraw/zinc/35/76/68/420357668.db2.gz YMHOQNNZHDQHPN-ZOBORPQBSA-N 1 0 298.383 -0.248 40 0 biogenic,in-vitro CBABRO CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](N2CC[NH2+]CC2)C1 ZINC000096944793 277195959 /nfs/dbraw/zinc/19/59/59/277195959.db2.gz DTKJHUKORHLRIJ-QWRGUYRKSA-N 1 0 271.361 -0.128 40 0 CBABRO C[N@H+]1Cc2cncn2[C@@H](C(=O)N2CCOCC2)C1 ZINC000248095176 277213145 /nfs/dbraw/zinc/21/31/45/277213145.db2.gz XHPNKOLRALXQTG-LLVKDONJSA-N 1 0 250.302 -0.272 40 0 CBABRO CC(=O)N1CCN(C(=O)C2([NH3+])CCCC2)C[C@@H](C(N)=O)C1 ZINC000257279522 278033327 /nfs/dbraw/zinc/03/33/27/278033327.db2.gz OGZWPSOLQGGHQN-NSHDSACASA-N 1 0 296.371 -0.950 40 0 CBABRO CC(=O)N1CC[C@H]2[C@@H](C[C@](C)(CO)[N@@H+]2CC(=O)N(C)C)C1 ZINC000257202176 278057523 /nfs/dbraw/zinc/05/75/23/278057523.db2.gz AKTLTJXYAWMVQH-KCQAQPDRSA-N 1 0 297.399 -0.232 40 0 CBABRO O=C([C@@H]1CO[C@H]2C=CC=C[C@@H]2O1)N1CC[NH2+]CC1 ZINC000071621375 280105402 /nfs/dbraw/zinc/10/54/02/280105402.db2.gz WHAQCVDCPWRDTG-SRVKXCTJSA-N 1 0 250.298 -0.303 40 0 CBABRO CN(C)C(=O)N1C[C@@H]2[C@H](C1)OCCN2CC[NH+](C)C ZINC000096054316 289156096 /nfs/dbraw/zinc/15/60/96/289156096.db2.gz LZDLIVHFNTXTIA-NEPJUHHUSA-N 1 0 270.377 -0.385 40 0 CBABRO NC(=O)CN1C(=O)CO[C@H]2C[N@H+](C3CCCCC3)C[C@H]21 ZINC000067897679 295044945 /nfs/dbraw/zinc/04/49/45/295044945.db2.gz VVFGRJNUVDEPPB-NEPJUHHUSA-N 1 0 281.356 -0.284 40 0 biogenic,in-vitro CBABRO CCCNC(=O)C1=NO[C@]2(C1)CCC[N@H+](C[C@@H](O)CO)C2 ZINC000585101061 567906654 /nfs/dbraw/zinc/90/66/54/567906654.db2.gz AODVTYIFASVBRT-RISCZKNCSA-N 1 0 299.371 -0.523 40 0 CBABRO CC(C)C[C@@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] ZINC000001576267 574411258 /nfs/dbraw/zinc/41/12/58/574411258.db2.gz WYBVBIHNJWOLCJ-RKDXNWHRSA-N 1 0 287.364 -0.808 40 0 endogenous,in-man CBABRO CC[C@@H](C)[C@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] ZINC000006411846 574412741 /nfs/dbraw/zinc/41/27/41/574412741.db2.gz QYLJIYOGHRGUIH-HLTSFMKQSA-N 1 0 287.364 -0.808 40 0 endogenous,in-man CBABRO Cc1nccc(N2CC3(C2)OC(=O)N2CC[NH2+]C[C@@H]23)n1 ZINC001549161058 923565022 /nfs/dbraw/zinc/56/50/22/923565022.db2.gz JRNCZRIKULQLRB-SNVBAGLBSA-N 1 0 275.312 -0.232 40 0 CBABRO CN(C)C(=O)N1C[C@@H]2C(=O)N(C)C3(CC[NH2+]CC3)[C@@H]2C1 ZINC000096143593 185106583 /nfs/dbraw/zinc/10/65/83/185106583.db2.gz IMOVBJRIANUMND-WDEREUQCSA-N 1 0 280.372 -0.190 40 0 CBABRO COC[C@@]1(C[NH2+]Cc2cnn(C)c2)C[C@@H](O)[C@@H](O)C1 ZINC000107430770 186174498 /nfs/dbraw/zinc/17/44/98/186174498.db2.gz LUVBFWXJMMMIFN-ITGUQSILSA-N 1 0 269.345 -0.342 40 0 biogenic,in-vitro CBABRO C[C@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O ZINC000001576272 351303950 /nfs/dbraw/zinc/30/39/50/351303950.db2.gz AYWFMKWBFAEGFI-OIBJUYFYSA-N 1 0 251.286 -0.748 40 0 CBABRO CC(C)[C@@](O)(C(=O)OCC1=CC[N@@H+]2CC[C@@H](O)[C@H]12)[C@H](C)O ZINC000002040479 351306621 /nfs/dbraw/zinc/30/66/21/351306621.db2.gz SFVVQRJOGUKCEG-QJZXMWHDSA-N 1 0 299.367 -0.327 40 0 CBABRO CNS(=O)(=O)c1cccc(C(=O)NCC[NH+](C)C)c1 ZINC000047652992 351463055 /nfs/dbraw/zinc/46/30/55/351463055.db2.gz AONQXUGMVXTNQX-UHFFFAOYSA-N 1 0 285.369 -0.114 40 0 CBABRO C[NH+]1CCC(C(=O)NCCN2CCOCC2)CC1 ZINC000074707302 351662547 /nfs/dbraw/zinc/66/25/47/351662547.db2.gz SJDIWLVMPXINSC-UHFFFAOYSA-N 1 0 255.362 -0.223 40 0 CBABRO C[N@@H+]1CCC[C@@H](C(=O)NCCN2CCOCC2)C1 ZINC000082303287 351712213 /nfs/dbraw/zinc/71/22/13/351712213.db2.gz YHIIZTCTBDVYDA-GFCCVEGCSA-N 1 0 255.362 -0.223 40 0 CBABRO C[NH+](C)CCN1CCc2ncc(Cn3cncn3)n2CC1 ZINC000096197006 351772637 /nfs/dbraw/zinc/77/26/37/351772637.db2.gz KASXMUQAFAFGGB-UHFFFAOYSA-N 1 0 289.387 -0.057 40 0 CBABRO Cn1cc(N2C[C@]3(C[NH2+]CCOC3)OCC2=O)cn1 ZINC000096240256 351774034 /nfs/dbraw/zinc/77/40/34/351774034.db2.gz GNJMKGVMJWNHKI-LBPRGKRZSA-N 1 0 266.301 -0.858 40 0 CBABRO CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(C[NH3+])CO ZINC000218132309 352234988 /nfs/dbraw/zinc/23/49/88/352234988.db2.gz RMOFMFALAKCNGT-FRRDWIJNSA-N 1 0 299.348 -0.137 40 0 CBABRO CCOC(=O)NCCC[NH2+][C@H]1CCS(=O)(=O)C1 ZINC000217388462 352233215 /nfs/dbraw/zinc/23/32/15/352233215.db2.gz IPIQWJPMIURVST-VIFPVBQESA-N 1 0 264.347 -0.101 40 0 CBABRO CCOC(=O)NCCC[NH2+][C@@H]1CCS(=O)(=O)C1 ZINC000217388377 352233372 /nfs/dbraw/zinc/23/33/72/352233372.db2.gz IPIQWJPMIURVST-SECBINFHSA-N 1 0 264.347 -0.101 40 0 CBABRO CCS(=O)(=O)C1(CN2CCN(C)CC2)CC[NH2+]CC1 ZINC000217931105 352233777 /nfs/dbraw/zinc/23/37/77/352233777.db2.gz ALCRKDCHMBQCEN-UHFFFAOYSA-N 1 0 289.445 -0.209 40 0 CBABRO COCc1cn(C[C@H]2C[C@@H]([NH+](C)C)[C@H](O)[C@@H]2O)nn1 ZINC000225501546 352248240 /nfs/dbraw/zinc/24/82/40/352248240.db2.gz KEPWGGMOGGACLZ-HKWIRBFKSA-N 1 0 270.333 -0.904 40 0 biogenic,in-vitro CBABRO O=S1(=O)C[C@H]2[C@@H](C1)[NH2+]CCN2Cc1ccccn1 ZINC000253495700 352383589 /nfs/dbraw/zinc/38/35/89/352383589.db2.gz OAUWSYFSPJCNSV-NEPJUHHUSA-N 1 0 267.354 -0.348 40 0 CBABRO Cc1nc([C@H]2COCCN2C(=O)C[NH3+])cc(=O)[nH]1 ZINC000257236637 352385058 /nfs/dbraw/zinc/38/50/58/352385058.db2.gz HDAVPHMZSLBXQE-SECBINFHSA-N 1 0 252.274 -0.651 40 0 CBABRO C[NH+](C)C[C@@]1(O)CCN(C(=O)C(C)(C)n2cncn2)C1 ZINC000257330506 352386145 /nfs/dbraw/zinc/38/61/45/352386145.db2.gz XORXKKZOIJULFH-ZDUSSCGKSA-N 1 0 281.360 -0.462 40 0 CBABRO Cn1cc(C[C@@H]2[NH2+]CC[C@H]2NS(C)(=O)=O)cn1 ZINC000306124630 352752552 /nfs/dbraw/zinc/75/25/52/352752552.db2.gz BVHPABRWJFRVHQ-ZJUUUORDSA-N 1 0 258.347 -0.758 40 0 CBABRO CS(=O)(=O)N1CC[C@H](Cn2cc(C[NH3+])nn2)C1 ZINC000409426898 353927607 /nfs/dbraw/zinc/92/76/07/353927607.db2.gz SVQVEZBSUVWKSH-MRVPVSSYSA-N 1 0 259.335 -0.982 40 0 CBABRO CNC(=O)[C@@H]1CN(C(=O)C2([NH3+])CCCC2)CC[N@H+](C)C1 ZINC000585182316 355046949 /nfs/dbraw/zinc/04/69/49/355046949.db2.gz BYKDRFOYFRTEBZ-NSHDSACASA-N 1 0 282.388 -0.606 40 0 CBABRO CNC(=O)C[C@@]1(O)COCC[N@H+](CC2CCOCC2)C1 ZINC000585278503 355047196 /nfs/dbraw/zinc/04/71/96/355047196.db2.gz FQUDJWASZGCOHJ-AWEZNQCLSA-N 1 0 286.372 -0.388 40 0 CBABRO O=C(c1ccccc1)N1CC[C@@H](O)[C@](O)(C[NH2+]CCO)C1 ZINC000585289879 355047859 /nfs/dbraw/zinc/04/78/59/355047859.db2.gz LZBGXRBDAVIMCI-HIFRSBDPSA-N 1 0 294.351 -0.794 40 0 CBABRO C[NH+](C)C/C=C/C(=O)N[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000585290560 355048356 /nfs/dbraw/zinc/04/83/56/355048356.db2.gz YEHUCFZOAAQTLS-QGFMMLPSSA-N 1 0 256.346 -0.115 40 0 CBABRO Cc1cccnc1C[N@H+]1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1C ZINC000585294958 355049244 /nfs/dbraw/zinc/04/92/44/355049244.db2.gz LTUHBTPHVXBAKH-ZBAXXZLZSA-N 1 0 252.314 -0.323 40 0 CBABRO O=C(NC[C@@H]1CC[C@@]2(C[NH2+]CCOC2)O1)c1cnccn1 ZINC000299850964 200881323 /nfs/dbraw/zinc/88/13/23/200881323.db2.gz QUXYBMRYSRDPLL-FZMZJTMJSA-N 1 0 292.339 -0.256 40 0 CBABRO COC(=O)[C@H]1C(O)[C@@H](C(=O)OC)[C@@H](C)[N@H+](C)[C@H]1C ZINC000031689318 284311869 /nfs/dbraw/zinc/31/18/69/284311869.db2.gz BMQASILGIDNWMH-ZGHGJDBCSA-N 1 0 259.302 -0.352 40 0 in-vitro CBABRO CNC(=O)CO[C@H]1CO[C@]2(CC[N@H+](CC(C)(C)O)C2)C1 ZINC000107785306 372785035 /nfs/dbraw/zinc/78/50/35/372785035.db2.gz BFVHWGPEHRUTHX-BXUZGUMPSA-N 1 0 286.372 -0.247 40 0 CBABRO C[NH+](C)[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1O ZINC000205681746 372865105 /nfs/dbraw/zinc/86/51/05/372865105.db2.gz ANMJRBPRMNSCIJ-VXGBXAGGSA-N 1 0 270.354 -0.018 40 0 CBABRO CC(C)NC(=O)C[C@@H]1C[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]2O1 ZINC000225511071 372877281 /nfs/dbraw/zinc/87/72/81/372877281.db2.gz RZCKBZNISGMCDU-AGACJPFCSA-N 1 0 258.318 -0.854 40 0 biogenic,in-vitro CBABRO C([C@@H]1CO[C@@H](CN2CCOCC2)CO1)[C@H]1COCC[NH2+]1 ZINC000253572754 372899427 /nfs/dbraw/zinc/89/94/27/372899427.db2.gz QOHHEOYTCNVVBG-MJBXVCDLSA-N 1 0 286.372 -0.519 40 0 CBABRO NC(=O)C[C@H]1CC[C@@H](C[NH3+])N1C(=O)c1cncc(O)c1 ZINC000257311362 372903237 /nfs/dbraw/zinc/90/32/37/372903237.db2.gz UJBPOEWIKXRNGR-ZJUUUORDSA-N 1 0 278.312 -0.406 40 0 CBABRO C[NH+]1CCC(C)(C(=O)N2CCO[C@@](C)(C(N)=O)C2)CC1 ZINC000257213340 190012916 /nfs/dbraw/zinc/01/29/16/190012916.db2.gz CHDDLYZAILCLHL-CQSZACIVSA-N 1 0 283.372 -0.179 40 0 CBABRO C[NH+](C)C[C@@]1(O)CCN(Cc2c[nH]c(=O)[nH]c2=O)C1 ZINC000257224823 190015574 /nfs/dbraw/zinc/01/55/74/190015574.db2.gz FDNOHPRSFSMCCK-LBPRGKRZSA-N 1 0 268.317 -0.614 40 0 CBABRO CNC(=O)[C@@H]1CN(C(=O)c2cn(C)nc2C)CC[N@H+](C)C1 ZINC000257266467 190023261 /nfs/dbraw/zinc/02/32/61/190023261.db2.gz MDDREQAZXVSRLF-NSHDSACASA-N 1 0 293.371 -0.522 40 0 CBABRO CC(=O)N1CCN([C@@H]2CCCC[C@@H]([NH3+])[C@H]2O)CC1 ZINC000257269636 190023882 /nfs/dbraw/zinc/02/38/82/190023882.db2.gz MQTBMUQOPBJUFE-JHJVBQTASA-N 1 0 255.362 -0.219 40 0 CBABRO C[NH+](C)C[C@@]1(O)CCN(S(=O)(=O)c2cn[nH]c2)C1 ZINC000257271482 190023955 /nfs/dbraw/zinc/02/39/55/190023955.db2.gz MYNWCKLHRMQKKN-JTQLQIEISA-N 1 0 274.346 -0.903 40 0 CBABRO CNC(=O)[C@H]1CN(Cc2cnc(OC)nc2)CC[N@H+](C)C1 ZINC000257268138 190024096 /nfs/dbraw/zinc/02/40/96/190024096.db2.gz MKKCLUWSWYAGHU-GFCCVEGCSA-N 1 0 293.371 -0.405 40 0 CBABRO Cc1n[nH]c(C)c1CC(=O)N1CC[N@@H+](C)C[C@H](C(N)=O)C1 ZINC000257256989 190021466 /nfs/dbraw/zinc/02/14/66/190021466.db2.gz KNQQLIAHADPXHL-NSHDSACASA-N 1 0 293.371 -0.555 40 0 CBABRO NC(=O)C[C@H]1CC[C@@H](C[NH3+])N1C(=O)Cn1cccn1 ZINC000257264063 190022024 /nfs/dbraw/zinc/02/20/24/190022024.db2.gz LSSUGWWMKYUGHB-ZJUUUORDSA-N 1 0 265.317 -0.923 40 0 CBABRO CC(=O)N1CCC[C@@H]1C(=O)N1CC[C@@](O)(C[NH+](C)C)C1 ZINC000257276711 190025509 /nfs/dbraw/zinc/02/55/09/190025509.db2.gz NUVORNIETWEZLY-TZMCWYRMSA-N 1 0 283.372 -0.478 40 0 CBABRO CNC(=O)[C@@H]1CN(Cc2cnc(OC)nc2)CC[N@H+](C)C1 ZINC000257268139 190024300 /nfs/dbraw/zinc/02/43/00/190024300.db2.gz MKKCLUWSWYAGHU-LBPRGKRZSA-N 1 0 293.371 -0.405 40 0 CBABRO [NH3+][C@@H]1C[C@@H](Oc2cccnc2)[C@H](O)[C@H]1N1CCC(O)CC1 ZINC000257275585 190024528 /nfs/dbraw/zinc/02/45/28/190024528.db2.gz NPYVTAOAJBBVHY-KBXIAJHMSA-N 1 0 293.367 -0.254 40 0 CBABRO C[NH+](C)[C@H]1CCN(C(=O)CCCn2cncn2)CC[C@@H]1O ZINC000257291642 190027936 /nfs/dbraw/zinc/02/79/36/190027936.db2.gz QHYGWZXWIAWUOK-STQMWFEESA-N 1 0 295.387 -0.028 40 0 CBABRO O=C(Cn1cccn1)N1CC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000257314848 190032650 /nfs/dbraw/zinc/03/26/50/190032650.db2.gz UYTQELXHQNEBAA-CQSZACIVSA-N 1 0 278.356 -0.058 40 0 CBABRO O=C(Cn1cccn1)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257329210 190035196 /nfs/dbraw/zinc/03/51/96/190035196.db2.gz XIYWSRLXQVPOFG-VXGBXAGGSA-N 1 0 264.329 -0.449 40 0 CBABRO Cc1ccc(C(=O)N2[C@@H](CC(N)=O)CC[C@H]2C[NH3+])c(=O)[nH]1 ZINC000257333075 190035435 /nfs/dbraw/zinc/03/54/35/190035435.db2.gz YAAORVXCEDYZIF-ZJUUUORDSA-N 1 0 292.339 -0.097 40 0 CBABRO CN(C)C(=O)[C@H]1CN(Cc2cncn2C)CC[N@H+](C)C1 ZINC000257342191 190037434 /nfs/dbraw/zinc/03/74/34/190037434.db2.gz ZNMMKYGISQOBRG-GFCCVEGCSA-N 1 0 279.388 -0.128 40 0 CBABRO O=C([C@H]1C[NH2+]CC12CCOCC2)N1CCOCC1 ZINC000306128812 304454876 /nfs/dbraw/zinc/45/48/76/304454876.db2.gz HLGAIJXGEQNELI-LLVKDONJSA-N 1 0 254.330 -0.139 40 0 CBABRO Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](C[NH3+])O1 ZINC000004822618 170023626 /nfs/dbraw/zinc/02/36/26/170023626.db2.gz WUGWUQVMPOHXKQ-LYFYHCNISA-N 1 0 250.262 -0.984 40 0 in-vitro CBABRO O[C@@H]1COCC[C@@](O)(C[NH2+]Cc2ccccc2)[C@H]1O ZINC000005437755 170098955 /nfs/dbraw/zinc/09/89/55/170098955.db2.gz HLWVESJXAGZNCN-HZSPNIEDSA-N 1 0 267.325 -0.351 40 0 CBABRO CC(C)[N@H+](CCO)C[C@@H](O)Cn1cnc2ncnc(N)c21 ZINC000005498915 170104602 /nfs/dbraw/zinc/10/46/02/170104602.db2.gz YQMPDLHBRMWBDR-SNVBAGLBSA-N 1 0 294.359 -0.528 40 0 CBABRO C[NH+](C)CCCNC(=O)C(=O)NCc1ccco1 ZINC000009993442 170392765 /nfs/dbraw/zinc/39/27/65/170392765.db2.gz GGGZSXUUFLEXGW-UHFFFAOYSA-N 1 0 253.302 -0.036 40 0 CBABRO CCCOC[C@H](O)CNCC[NH2+]C[C@@H](O)COCCC ZINC000022584254 171392392 /nfs/dbraw/zinc/39/23/92/171392392.db2.gz WOWNKDYHQPHOAE-ZIAGYGMSSA-N 1 0 292.420 -0.259 40 0 CBABRO [NH3+]CCCCCCN1C(=S)N[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000040167836 174198851 /nfs/dbraw/zinc/19/88/51/174198851.db2.gz JMHBJMNETSHSIF-NXEZZACHSA-N 1 0 291.442 -0.139 40 0 CBABRO Cc1nonc1CNC(=O)[C@H]1C[N@@H+](C)CCN1C ZINC000072367695 176382602 /nfs/dbraw/zinc/38/26/02/176382602.db2.gz PPBLZJIHOMTYHA-SNVBAGLBSA-N 1 0 253.306 -0.760 40 0 CBABRO CC(C)[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000028631679 544417793 /nfs/dbraw/zinc/41/77/93/544417793.db2.gz KETVITBYSZOWFK-VXGBXAGGSA-N 1 0 279.340 -0.112 40 0 CBABRO CN(C)CC[NH2+]Cc1cnc(N2CCOCC2)nc1 ZINC000062718483 419459253 /nfs/dbraw/zinc/45/92/53/419459253.db2.gz PQXMBPYGHHMPQT-UHFFFAOYSA-N 1 0 265.361 -0.036 40 0 CBABRO O=C(c1cn([C@@H]2CC[NH2+]C2)nn1)N1CCOCC1 ZINC000072208480 419466878 /nfs/dbraw/zinc/46/68/78/419466878.db2.gz CAGMIEPFLAZJFE-SECBINFHSA-N 1 0 251.290 -0.715 40 0 CBABRO Cc1cc(NC(=O)CC[NH3+])n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000072220455 419468164 /nfs/dbraw/zinc/46/81/64/419468164.db2.gz QGXNCKSKVHMZAD-SECBINFHSA-N 1 0 286.357 -0.162 40 0 CBABRO O=C(c1cn([C@H]2CC[NH2+]C2)nn1)N1CCOCC1 ZINC000072208481 419468680 /nfs/dbraw/zinc/46/86/80/419468680.db2.gz CAGMIEPFLAZJFE-VIFPVBQESA-N 1 0 251.290 -0.715 40 0 CBABRO COCC(=O)NC[C@H]1OC[C@@H]([NH2+]C2CCC2)[C@@H]1O ZINC000096296095 419474520 /nfs/dbraw/zinc/47/45/20/419474520.db2.gz QYWLSXUHIVQMLC-FOGDFJRCSA-N 1 0 258.318 -0.981 40 0 biogenic,in-vitro CBABRO CCCC[N@H+](C)C[C@@H]1OC[C@H](NS(C)(=O)=O)[C@H]1O ZINC000514289337 420356521 /nfs/dbraw/zinc/35/65/21/420356521.db2.gz QOGLOPIIXCXZFO-GARJFASQSA-N 1 0 280.390 -0.604 40 0 biogenic,in-vitro CBABRO O=C([C@@H]1CO[C@@H]2C=CC=C[C@H]2O1)N1CC[NH2+]CC1 ZINC000261361061 260208650 /nfs/dbraw/zinc/20/86/50/260208650.db2.gz WHAQCVDCPWRDTG-UTUOFQBUSA-N 1 0 250.298 -0.303 40 0 CBABRO Cn1c2ncn(-c3cc[nH+]cc3)c2c(=O)n(C)c1=O ZINC000013207410 274889688 /nfs/dbraw/zinc/88/96/88/274889688.db2.gz BHWMGTMSJNBVEA-UHFFFAOYSA-N 1 0 257.253 -0.182 40 0 CBABRO CNC(=O)[C@@H]1CN(c2cc(C)ncn2)CC[N@H+](C)C1 ZINC000257305282 277013822 /nfs/dbraw/zinc/01/38/22/277013822.db2.gz SPGLKOUQINRHPZ-NSHDSACASA-N 1 0 263.345 -0.101 40 0 CBABRO CC(=O)NCC(=O)N1Cc2nccn2C[C@H](C[NH+](C)C)C1 ZINC000096066902 277027904 /nfs/dbraw/zinc/02/79/04/277027904.db2.gz JMJBKWJVORDNBB-LBPRGKRZSA-N 1 0 293.371 -0.461 40 0 CBABRO CO[C@H]1Cn2nccc2CN(C(=O)C[NH+](C)C)C1 ZINC000248034822 277354024 /nfs/dbraw/zinc/35/40/24/277354024.db2.gz UMPSPGXFLHYQMC-LLVKDONJSA-N 1 0 252.318 -0.198 40 0 CBABRO C[C@@]1(O)CCOC[C@H]1NCC[NH2+][C@@H]1COCC[C@@]1(C)O ZINC000022440854 279174367 /nfs/dbraw/zinc/17/43/67/279174367.db2.gz HGGBXLHXQOKCHV-AAVRWANBSA-N 1 0 288.388 -0.755 40 0 CBABRO [NH3+]CCCCCCNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000040166370 295228166 /nfs/dbraw/zinc/22/81/66/295228166.db2.gz YHYPNDKEFDHSBN-SNVBAGLBSA-N 1 0 298.430 -0.388 40 0 CBABRO C[C@@]1(O)CC2(CC[NH2+]CC2)OC[C@H]1n1ccc(N)nc1=O ZINC000257210429 297919234 /nfs/dbraw/zinc/91/92/34/297919234.db2.gz BUNVWRHPKNOOSQ-ZWNOBZJWSA-N 1 0 294.355 -0.340 40 0 CBABRO Nc1nc2c(c(N)n1)C[C@@]1(CCN(C(=O)CCC[NH3+])C1)O2 ZINC000257304847 303374487 /nfs/dbraw/zinc/37/44/87/303374487.db2.gz SNJUUZNUPBTSPE-CYBMUJFWSA-N 1 0 292.343 -0.714 40 0 CBABRO CC[NH+](CC)C[C@@H]1OC[C@H](NC(=O)C2CC2)[C@H]1O ZINC000514288347 330463034 /nfs/dbraw/zinc/46/30/34/330463034.db2.gz AFUPLIRFIAZGKL-SDDRHHMPSA-N 1 0 256.346 -0.017 40 0 biogenic,in-vitro CBABRO Cn1ccc(CC(=O)N2C[C@@H]3COC[C@]3(C[NH+](C)C)C2)n1 ZINC000585108284 567906599 /nfs/dbraw/zinc/90/65/99/567906599.db2.gz OTWLZYRUTOBNIX-DOMZBBRYSA-N 1 0 292.383 -0.001 40 0 CBABRO COC[C@H]1C[N@H+](C)C2(CN(C(=O)c3cc(=O)[nH]cn3)C2)C1 ZINC000585093993 570251223 /nfs/dbraw/zinc/25/12/23/570251223.db2.gz XHHOKRHLACOQLA-SNVBAGLBSA-N 1 0 292.339 -0.025 40 0 CBABRO Cn1cc(CN2CC3(C2)C[C@@H](CO)C[N@@H+]3C)cn1 ZINC000585093848 570251336 /nfs/dbraw/zinc/25/13/36/570251336.db2.gz JMDSLGCZLRXWNK-LLVKDONJSA-N 1 0 250.346 -0.082 40 0 CBABRO CC(C)C[C@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] ZINC000001576266 574411241 /nfs/dbraw/zinc/41/12/41/574411241.db2.gz WYBVBIHNJWOLCJ-BDAKNGLRSA-N 1 0 287.364 -0.808 40 0 endogenous,in-man CBABRO CO[C@@H]1C[NH2+]C[C@@H]1NC(=O)CCc1cnn(C)c1C ZINC001548448161 923354704 /nfs/dbraw/zinc/35/47/04/923354704.db2.gz PAYZBVGYNIUQBE-NWDGAFQWSA-N 1 0 266.345 -0.236 40 0 CBABRO OCc1cn(C[C@H]2OC[C@H](O)[C@H]2[NH2+]C2CCC2)nn1 ZINC001549161350 923565385 /nfs/dbraw/zinc/56/53/85/923565385.db2.gz KGHBYNRPTRQAFE-QJPTWQEYSA-N 1 0 268.317 -0.959 40 0 CBABRO Cc1noc(C)c1C[NH2+]C[C@@]1(CO)C[C@@H](O)[C@@H](O)C1 ZINC000107430817 230393965 /nfs/dbraw/zinc/39/39/65/230393965.db2.gz BYNMWFRLUUCUIH-CLLJXQQHSA-N 1 0 270.329 -0.125 40 0 biogenic,in-vitro CBABRO O=C(CN1CCCC1=O)N1CC[C@](O)(C[NH+]2CCCC2)C1 ZINC000257330906 230401541 /nfs/dbraw/zinc/40/15/41/230401541.db2.gz XQNRULVOOSPZLX-HNNXBMFYSA-N 1 0 295.383 -0.332 40 0 CBABRO O=C(NC[C@H]1C[NH2+]Cc2nccn2C1)c1cnccn1 ZINC000096059200 185078503 /nfs/dbraw/zinc/07/85/03/185078503.db2.gz BNCGNGFKUVDLCZ-SNVBAGLBSA-N 1 0 272.312 -0.178 40 0 CBABRO Cn1cc(C(=O)N2CCC23CN(C(=O)C[NH+](C)C)C3)cn1 ZINC000096078752 185089506 /nfs/dbraw/zinc/08/95/06/185089506.db2.gz ZMRGSSADKTUXSJ-UHFFFAOYSA-N 1 0 291.355 -0.591 40 0 CBABRO Cn1cc(N2C[C@@H]3C[N@H+](CCO)C[C@@H]3C2=O)cn1 ZINC000096080778 185091099 /nfs/dbraw/zinc/09/10/99/185091099.db2.gz RQPLXIUGZGXDTM-ONGXEEELSA-N 1 0 250.302 -0.693 40 0 CBABRO CNC(=O)C[N@@H+]1CC[C@H]2CN(C(=O)c3ccn[nH]3)C[C@H]2C1 ZINC000096081426 185091358 /nfs/dbraw/zinc/09/13/58/185091358.db2.gz OZKYADGXOZBUEM-WDEREUQCSA-N 1 0 291.355 -0.450 40 0 CBABRO CCc1cc(=O)n2nc(N3CCC[C@@H]([NH3+])C3)[nH]c2n1 ZINC000110755389 186319725 /nfs/dbraw/zinc/31/97/25/186319725.db2.gz MBJVDAIDEVSQKC-MRVPVSSYSA-N 1 0 262.317 -0.093 40 0 CBABRO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1 ZINC000001569738 351304231 /nfs/dbraw/zinc/30/42/31/351304231.db2.gz QWKXKQOEFDFKMB-RYUDHWBXSA-N 1 0 261.325 -0.049 40 0 CBABRO CC(C)[N@H+](CCO)C[C@H](O)Cn1cnc2ncnc(N)c21 ZINC000001588047 351304236 /nfs/dbraw/zinc/30/42/36/351304236.db2.gz YQMPDLHBRMWBDR-JTQLQIEISA-N 1 0 294.359 -0.528 40 0 CBABRO Cc1ccc(S(=O)(=O)NCC[NH2+]CCO)cc1 ZINC000001728365 351305683 /nfs/dbraw/zinc/30/56/83/351305683.db2.gz NKCPZOCROHCULF-UHFFFAOYSA-N 1 0 258.343 -0.145 40 0 CBABRO CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000002124468 351308181 /nfs/dbraw/zinc/30/81/81/351308181.db2.gz SENJXOPIZNYLHU-IUCAKERBSA-N 1 0 287.364 -0.808 40 0 endogenous,in-man CBABRO Cc1nonc1OC[C@@](C)([NH3+])CO[C@@H]1NON=C1C ZINC000004142087 351316778 /nfs/dbraw/zinc/31/67/78/351316778.db2.gz YAPUKCXULGZWBU-WPRPVWTQSA-N 1 0 271.277 -0.272 40 0 CBABRO C[NH+]1CCC(n2nnc3c2[nH]c(=O)[nH]c3=O)CC1 ZINC000072221070 351645661 /nfs/dbraw/zinc/64/56/61/351645661.db2.gz QXXCTZRCDGZKRX-UHFFFAOYSA-N 1 0 250.262 -0.513 40 0 CBABRO CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](N2CC[NH2+]CC2)C1 ZINC000096944792 351776079 /nfs/dbraw/zinc/77/60/79/351776079.db2.gz DTKJHUKORHLRIJ-GHMZBOCLSA-N 1 0 271.361 -0.128 40 0 CBABRO CN(C)C(=O)C[N@H+]1C[C@H]2CN(c3ncccn3)C[C@H]2C1 ZINC000096182432 351773313 /nfs/dbraw/zinc/77/33/13/351773313.db2.gz IPHPTAGQJXSTAJ-TXEJJXNPSA-N 1 0 275.356 -0.067 40 0 CBABRO COCCN1C[C@@H]2C[N@H+](CC(=O)N(C)C)C[C@@H]2C1=O ZINC000096244971 351773848 /nfs/dbraw/zinc/77/38/48/351773848.db2.gz YCIXFVFGIJXTTC-QWRGUYRKSA-N 1 0 269.345 -0.889 40 0 CBABRO CN(C)C(=O)N1CC[NH2+]C[C@]2(CC(=O)N(C)C2)C1 ZINC000096262076 351774738 /nfs/dbraw/zinc/77/47/38/351774738.db2.gz OLXUZBVFZXMMSP-LBPRGKRZSA-N 1 0 254.334 -0.578 40 0 CBABRO O=C([O-])[C@]12C[NH2+]C[C@H]1CN(C(=O)[C@@H]1CCC[NH2+]C1)C2 ZINC000096268502 351774798 /nfs/dbraw/zinc/77/47/98/351774798.db2.gz SCNIYXPPUYQQHK-NRUUGDAUSA-N 1 0 267.329 -0.881 40 0 CBABRO CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1([NH3+])CO ZINC000218135497 352234602 /nfs/dbraw/zinc/23/46/02/352234602.db2.gz FWHPYDQFHGEZJF-TUAOUCFPSA-N 1 0 285.321 -0.385 40 0 CBABRO O=S1(=O)N(CC(F)(F)F)CCN1[C@H]1CC[NH2+]C1 ZINC000218570342 352234763 /nfs/dbraw/zinc/23/47/63/352234763.db2.gz PVGDJURZZQQRQD-ZETCQYMHSA-N 1 0 273.280 -0.227 40 0 CBABRO CC[N@@H+]1CCN(S(C)(=O)=O)C[C@H](C(=O)N(C)C)C1 ZINC000205694478 352228961 /nfs/dbraw/zinc/22/89/61/352228961.db2.gz GMIJXLYFFBUKQG-SNVBAGLBSA-N 1 0 277.390 -0.712 40 0 CBABRO COC[C@H]1C[C@@H]([NH2+]C2CCN(C)CC2)[C@H](O)[C@@H]1O ZINC000225509129 352248004 /nfs/dbraw/zinc/24/80/04/352248004.db2.gz MPCFXRWRKGJJPM-JHEVNIALSA-N 1 0 258.362 -0.573 40 0 biogenic,in-vitro CBABRO COC[C@H]1C[C@@H]([NH2+]Cc2nccn2C)[C@H](O)[C@@H]1O ZINC000225509354 352248579 /nfs/dbraw/zinc/24/85/79/352248579.db2.gz NSQHBWSCTIIUGE-IQIPOGNMSA-N 1 0 255.318 -0.734 40 0 biogenic,in-vitro CBABRO Cn1nc(C(=O)N2CCN(C)CC2)c2c1C[NH2+]CC2 ZINC000306128609 352752308 /nfs/dbraw/zinc/75/23/08/352752308.db2.gz HGDIYHMFSUBKRL-UHFFFAOYSA-N 1 0 263.345 -0.547 40 0 CBABRO O=C(C1C[NH2+]C1)N1C[C@@H](CO)[C@H](C(F)(F)F)C1 ZINC000409434706 353927508 /nfs/dbraw/zinc/92/75/08/353927508.db2.gz QGEIMOCHBIQWFO-JGVFFNPUSA-N 1 0 252.236 -0.165 40 0 CBABRO O=C(C1C[NH2+]C1)N1CC[C@@](CO)(C(F)(F)F)C1 ZINC000409435029 353927834 /nfs/dbraw/zinc/92/78/34/353927834.db2.gz SBJBKARMUSXJRO-SECBINFHSA-N 1 0 252.236 -0.021 40 0 CBABRO COc1ccccc1C[N@H+]1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1C ZINC000585295197 355048947 /nfs/dbraw/zinc/04/89/47/355048947.db2.gz PNANTZHHBDTVGC-PCGAWMICSA-N 1 0 267.325 -0.018 40 0 CBABRO CCCNC(=O)C[C@@H]1C[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]2O1 ZINC000604381216 355724599 /nfs/dbraw/zinc/72/45/99/355724599.db2.gz FUWRVMRQXYBWHG-AGACJPFCSA-N 1 0 258.318 -0.853 40 0 biogenic,in-vitro CBABRO CCOC(=O)[C@@H]1N=c2cnc(OC)cc2=C1C[NH+](C)C ZINC000329043641 202167273 /nfs/dbraw/zinc/16/72/73/202167273.db2.gz STBNGADQJFUZSK-CYBMUJFWSA-N 1 0 277.324 -0.633 40 0 CBABRO CNC(=O)CCc1cncc([C@H]2C[NH2+]CCO2)n1 ZINC000205673579 372865318 /nfs/dbraw/zinc/86/53/18/372865318.db2.gz ZIEWKKZJTIOHPQ-LLVKDONJSA-N 1 0 250.302 -0.184 40 0 CBABRO CN(C)C(=O)COC[C@H]1C[NH2+]Cc2ccnn2C1 ZINC000306125111 372966919 /nfs/dbraw/zinc/96/69/19/372966919.db2.gz CHPVIDYRKIUUIT-JTQLQIEISA-N 1 0 252.318 -0.293 40 0 CBABRO CCc1noc(CCC(=O)N2C[C@@H](O)[C@H]([NH+](C)C)C2)n1 ZINC000257201265 190010923 /nfs/dbraw/zinc/01/09/23/190010923.db2.gz AGYRWDSHHKJNED-NXEZZACHSA-N 1 0 282.344 -0.302 40 0 CBABRO NC(=O)CC[N@@H+]1CC[C@H](O)[C@@H](n2ccnc2)CC1 ZINC000257203714 190011253 /nfs/dbraw/zinc/01/12/53/190011253.db2.gz ARHZZZUKNAICPT-QWRGUYRKSA-N 1 0 252.318 -0.244 40 0 CBABRO C[NH+](C)[C@@H]1CN(S(=O)(=O)C2CCCC2)C[C@H]1O ZINC000257210142 190012501 /nfs/dbraw/zinc/01/25/01/190012501.db2.gz BTJGQAPEYFTVRT-GHMZBOCLSA-N 1 0 262.375 -0.135 40 0 CBABRO CCc1nccn1CC(=O)N1CC[N@H+](C)C[C@H](C(N)=O)C1 ZINC000257234324 190016708 /nfs/dbraw/zinc/01/67/08/190016708.db2.gz GSZVPACFAVWCBZ-NSHDSACASA-N 1 0 293.371 -0.679 40 0 CBABRO C[NH+](C)C[C@@]1(O)CCCN(C(=O)c2ccc(=O)[nH]n2)CC1 ZINC000257232043 190016811 /nfs/dbraw/zinc/01/68/11/190016811.db2.gz GJEXVRFKZSJPEY-CQSZACIVSA-N 1 0 294.355 -0.311 40 0 CBABRO CNC(=O)[C@@H]1C[N@H+](C)C[C@@H]1NC(=O)COc1cccnc1 ZINC000257233876 190017245 /nfs/dbraw/zinc/01/72/45/190017245.db2.gz GRDPQLZZZJKCHB-NEPJUHHUSA-N 1 0 292.339 -0.747 40 0 CBABRO Cn1cnc(S(=O)(=O)N2CC[C@](O)(C[NH+](C)C)C2)c1 ZINC000257241338 190018219 /nfs/dbraw/zinc/01/82/19/190018219.db2.gz HXRXGNRKJWBWIB-NSHDSACASA-N 1 0 288.373 -0.893 40 0 CBABRO O=S(=O)(c1cn[nH]c1)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257242090 190018639 /nfs/dbraw/zinc/01/86/39/190018639.db2.gz IBBNKAAXYCUEBP-GHMZBOCLSA-N 1 0 286.357 -0.761 40 0 CBABRO C[NH+](C)C[C@]1(O)CCN(S(=O)(=O)c2cn[nH]c2)C1 ZINC000257271483 190023890 /nfs/dbraw/zinc/02/38/90/190023890.db2.gz MYNWCKLHRMQKKN-SNVBAGLBSA-N 1 0 274.346 -0.903 40 0 CBABRO NC(=O)C[C@H]1CC[C@@H](C[NH3+])N1C(=O)c1ccon1 ZINC000257254623 190021214 /nfs/dbraw/zinc/02/12/14/190021214.db2.gz KDYYOISGMZGILO-SFYZADRCSA-N 1 0 252.274 -0.518 40 0 CBABRO CN(C)c1ncnc2c1ncn2[C@@H]1CC[C@@H]([NH3+])[C@@H](O)[C@@H]1O ZINC000257307969 190031186 /nfs/dbraw/zinc/03/11/86/190031186.db2.gz TUXLKNWANNSATA-YJFSRANCSA-N 1 0 292.343 -0.724 40 0 CBABRO C[N@@H+]1C[C@H](NC(=O)c2cc(C3CC3)on2)[C@H](C(N)=O)C1 ZINC000257327484 190035051 /nfs/dbraw/zinc/03/50/51/190035051.db2.gz XBNDEYOGASNXOG-SCZZXKLOSA-N 1 0 278.312 -0.303 40 0 CBABRO O=C(C1C[NH2+]C1)N1CCN([C@@H]2CCSC2)CC1 ZINC000367823510 248753803 /nfs/dbraw/zinc/75/38/03/248753803.db2.gz VCHFYDXRUBDPRK-LLVKDONJSA-N 1 0 255.387 -0.145 40 0 CBABRO CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(N)C[NH3+] ZINC000252514507 256690303 /nfs/dbraw/zinc/69/03/03/256690303.db2.gz CRJMXHAJWOXCEO-QJPTWQEYSA-N 1 0 284.337 -0.418 40 0 CBABRO Cn1c(N)c(NCC[NH+]2CCCCC2)c(=O)[nH]c1=O ZINC000049575236 256724524 /nfs/dbraw/zinc/72/45/24/256724524.db2.gz CPSNJNHZYHOXTE-UHFFFAOYSA-N 1 0 267.333 -0.446 40 0 CBABRO O=S1(=O)C[C@H](O)[C@H]([NH2+]C[C@@H]2C[C@H]3C=C[C@@H]2C3)C1 ZINC000044893857 296493588 /nfs/dbraw/zinc/49/35/88/296493588.db2.gz MGBZZIDDRIAMOE-MJDLHHQISA-N 1 0 257.355 -0.054 40 0 CBABRO CC[N@H+](CCO)C[C@@H](O)Cn1cnc2ncnc(N)c21 ZINC000005499506 170104700 /nfs/dbraw/zinc/10/47/00/170104700.db2.gz UYWLTMGPJJSCLX-SECBINFHSA-N 1 0 280.332 -0.916 40 0 CBABRO CC[N@H+](CCO)C[C@@H](O)Cn1cnc2c1ncnc2N ZINC000005499507 170104836 /nfs/dbraw/zinc/10/48/36/170104836.db2.gz SCFCBGSIBWJWTB-SECBINFHSA-N 1 0 280.332 -0.916 40 0 CBABRO CC[NH+](CC)CCNc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000008615497 170343106 /nfs/dbraw/zinc/34/31/06/170343106.db2.gz SOANOPWLGSWTRT-UHFFFAOYSA-N 1 0 294.359 -0.286 40 0 CBABRO Cc1nonc1CNC(=O)[C@@H]1C[N@@H+](C)CCN1C ZINC000072367694 176382352 /nfs/dbraw/zinc/38/23/52/176382352.db2.gz PPBLZJIHOMTYHA-JTQLQIEISA-N 1 0 253.306 -0.760 40 0 CBABRO CNC(=O)c1cnn(CC2CC[NH+](CC(N)=O)CC2)c1 ZINC000072367802 176382362 /nfs/dbraw/zinc/38/23/62/176382362.db2.gz CTHLDPJRLKFTRK-UHFFFAOYSA-N 1 0 279.344 -0.560 40 0 CBABRO COCC(=O)NC[C@H]1OC[C@@H]([NH2+]Cc2cccnc2)[C@@H]1O ZINC000077264145 177246290 /nfs/dbraw/zinc/24/62/90/177246290.db2.gz VKTXEGPGWRYJEC-BZPMIXESSA-N 1 0 295.339 -0.938 40 0 biogenic,in-vitro CBABRO O=C(NC[C@H]1OC[C@@H]([NH2+]Cc2cccnc2)[C@@H]1O)C1CC1 ZINC000077263982 177246654 /nfs/dbraw/zinc/24/66/54/177246654.db2.gz USJXLWVIZGMIRW-MCIONIFRSA-N 1 0 291.351 -0.174 40 0 biogenic,in-vitro CBABRO Nc1ncc(C[NH2+]CCCN2CCOCC2)cn1 ZINC000062718376 419457384 /nfs/dbraw/zinc/45/73/84/419457384.db2.gz SVMCWCRONJDIJT-UHFFFAOYSA-N 1 0 251.334 -0.129 40 0 CBABRO OCC[NH2+]CCCNCc1cnc(N2CCOCC2)nc1 ZINC000062718487 419458998 /nfs/dbraw/zinc/45/89/98/419458998.db2.gz YQOONELLQKXJHT-UHFFFAOYSA-N 1 0 295.387 -0.625 40 0 CBABRO CNc1ncc(C[NH2+]CCN2CCOCC2)cn1 ZINC000062718397 419460468 /nfs/dbraw/zinc/46/04/68/419460468.db2.gz PJPHJKJGOVCYDI-UHFFFAOYSA-N 1 0 251.334 -0.060 40 0 CBABRO CC1CC[NH+](C[C@@H]2OC[C@H](NS(C)(=O)=O)[C@H]2O)CC1 ZINC000514288438 420358193 /nfs/dbraw/zinc/35/81/93/420358193.db2.gz FMLRBUHKGUPXIL-SDDRHHMPSA-N 1 0 292.401 -0.604 40 0 biogenic,in-vitro CBABRO CN(C)S(=O)(=O)N1Cc2cncn2[C@@H](C[NH+](C)C)C1 ZINC000306133043 273801665 /nfs/dbraw/zinc/80/16/65/273801665.db2.gz LZWMMEIGUNRLBJ-NSHDSACASA-N 1 0 287.389 -0.392 40 0 CBABRO CN(C)C(=O)N1CCN(C(=O)C2(C)C[NH2+]C2)CC1 ZINC000335058850 276744572 /nfs/dbraw/zinc/74/45/72/276744572.db2.gz LDHXLNQDQJHOGH-UHFFFAOYSA-N 1 0 254.334 -0.578 40 0 CBABRO C[NH2+]CC(=O)N1CCOC[C@H]1c1cc(=O)[nH]c(C)n1 ZINC000257229110 277020608 /nfs/dbraw/zinc/02/06/08/277020608.db2.gz FWSAGXHHSWGRPE-JTQLQIEISA-N 1 0 266.301 -0.390 40 0 CBABRO CN[C@H]1[C@@H](C[NH2+]C2CCCCC2)O[C@@H](CO)[C@H]1O ZINC000020465672 277042509 /nfs/dbraw/zinc/04/25/09/277042509.db2.gz SYZRWJMIOVIOAQ-MROQNXINSA-N 1 0 258.362 -0.383 40 0 biogenic,in-vitro CBABRO CNC(=O)[C@H]1CN(c2ccnc(C)n2)CC[N@H+](C)C1 ZINC000257264430 277245504 /nfs/dbraw/zinc/24/55/04/277245504.db2.gz LUHZAYKPAREWKR-LLVKDONJSA-N 1 0 263.345 -0.101 40 0 CBABRO C[NH2+][C@@H]1CCC[C@@H](n2cnc3c2nc(N)nc3N)[C@@H]1O ZINC000257229857 277295411 /nfs/dbraw/zinc/29/54/11/277295411.db2.gz FZSPKXAKEXYVOF-ZXFLCMHBSA-N 1 0 277.332 -0.335 40 0 CBABRO C[NH+](C)CC(=O)N1CCCn2nnc(COCCO)c2C1 ZINC000096084355 282056453 /nfs/dbraw/zinc/05/64/53/282056453.db2.gz RAXWIRXJUWHVBY-UHFFFAOYSA-N 1 0 297.359 -0.919 40 0 CBABRO CNC(=S)[C@@H]([NH3+])CCC[C@H]1NC(=S)N(C)C1=O ZINC000005500325 326816026 /nfs/dbraw/zinc/81/60/26/326816026.db2.gz PYRDZQPETYCAGE-NKWVEPMBSA-N 1 0 274.415 -0.254 40 0 CBABRO CNC(=S)[C@H]([NH3+])CCC[C@H]1NC(=S)N(C)C1=O ZINC000005500320 326816057 /nfs/dbraw/zinc/81/60/57/326816057.db2.gz PYRDZQPETYCAGE-RNFRBKRXSA-N 1 0 274.415 -0.254 40 0 CBABRO CCCNC(=O)C1=NO[C@@]2(C1)CCC[N@H+](C[C@@H](O)CO)C2 ZINC000585101059 567906636 /nfs/dbraw/zinc/90/66/36/567906636.db2.gz AODVTYIFASVBRT-BXUZGUMPSA-N 1 0 299.371 -0.523 40 0 CBABRO C[NH+](C)CC(=O)N1C[C@]2(CCNC2=O)CC(F)(F)C1 ZINC000585093354 570251059 /nfs/dbraw/zinc/25/10/59/570251059.db2.gz QSPHDTCUIRIDBD-NSHDSACASA-N 1 0 275.299 -0.078 40 0 CBABRO C[NH+](C)C[C@H]1CCn2nccc2CN1S(C)(=O)=O ZINC000585096972 570251621 /nfs/dbraw/zinc/25/16/21/570251621.db2.gz GGKPCTDEWUNSEE-LLVKDONJSA-N 1 0 272.374 -0.021 40 0 CBABRO O[C@@H]1[C@@H](n2cccn2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]CC1CC1 ZINC000952844604 790934959 /nfs/dbraw/zinc/93/49/59/790934959.db2.gz APLBMDTUJIIOBR-NJMOYASZSA-N 1 0 265.313 -0.092 40 0 biogenic,in-vitro CBABRO [NH3+]CC(=O)N[C@H]1CCC[C@@]2(CC=CCOC2)[C@@H]1O ZINC001547139880 923341915 /nfs/dbraw/zinc/34/19/15/923341915.db2.gz AMSVWWQHPMSLOP-CYZMBNFOSA-N 1 0 254.330 -0.062 40 0 CBABRO COCc1cn(C[C@H]2OC[C@H](O)[C@H]2[NH+](C)C)nn1 ZINC001549159138 923562548 /nfs/dbraw/zinc/56/25/48/923562548.db2.gz BVLBNJPVLSONNN-HBNTYKKESA-N 1 0 256.306 -0.886 40 0 CBABRO Cc1nccc(N2CC3(C2)OC(=O)N2CC[NH2+]C[C@H]23)n1 ZINC001549161055 923565500 /nfs/dbraw/zinc/56/55/00/923565500.db2.gz JRNCZRIKULQLRB-JTQLQIEISA-N 1 0 275.312 -0.232 40 0 CBABRO COc1ccccc1CNC(=O)C(=O)NCC[NH+](C)C ZINC000009910043 230370737 /nfs/dbraw/zinc/37/07/37/230370737.db2.gz WXGXXNMZICUSNE-UHFFFAOYSA-N 1 0 279.340 -0.011 40 0 CBABRO Cc1cnc(CNC(=O)[C@H]2C[C@H]3[NH2+]CC[C@H]3O2)cn1 ZINC000096056708 185078196 /nfs/dbraw/zinc/07/81/96/185078196.db2.gz GWNNPFWTGCSYKG-IJLUTSLNSA-N 1 0 262.313 -0.079 40 0 CBABRO O=C(NC[C@@H]1CC[C@@]2(C[NH2+]CCOC2)O1)c1ccnnc1 ZINC000096063494 185084901 /nfs/dbraw/zinc/08/49/01/185084901.db2.gz BOOFJYAXEQHLAA-JSGCOSHPSA-N 1 0 292.339 -0.256 40 0 CBABRO CC[NH+](CC)CCn1c(=O)c2c(ncn2C)n(C)c1=O ZINC000001652974 351305147 /nfs/dbraw/zinc/30/51/47/351305147.db2.gz VKOXRXUZRICXTA-UHFFFAOYSA-N 1 0 279.344 -0.225 40 0 CBABRO CC(C)[C@](O)(C(=O)OCC1=CC[N@@H+]2CC[C@@H](O)[C@H]12)[C@H](C)O ZINC000002040478 351307206 /nfs/dbraw/zinc/30/72/06/351307206.db2.gz SFVVQRJOGUKCEG-QMPIGLIWSA-N 1 0 299.367 -0.327 40 0 CBABRO O=C(CC1CC[NH2+]CC1)N1CCN(CCOCCO)CC1 ZINC000002583940 351310287 /nfs/dbraw/zinc/31/02/87/351310287.db2.gz WUOMGMUNCLSMBZ-UHFFFAOYSA-N 1 0 299.415 -0.471 40 0 CBABRO CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000002561145 351310760 /nfs/dbraw/zinc/31/07/60/351310760.db2.gz DJCKGFCBPDMHBL-RYUDHWBXSA-N 1 0 279.340 -0.112 40 0 CBABRO Nc1ncnc2nc(N3CC[NH+](CCO)CC3)[nH]c21 ZINC000031923339 351378489 /nfs/dbraw/zinc/37/84/89/351378489.db2.gz QLXHIRWWQQKXBK-UHFFFAOYSA-N 1 0 263.305 -0.951 40 0 in-vitro CBABRO COCCn1nnnc1CN1CC[N@@H+]2CCC[C@@H]2C1 ZINC000020098547 351353115 /nfs/dbraw/zinc/35/31/15/351353115.db2.gz BPGIYMVEJAEXBK-LLVKDONJSA-N 1 0 266.349 -0.401 40 0 CBABRO CC(C)[C@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000071788314 351644348 /nfs/dbraw/zinc/64/43/48/351644348.db2.gz KETVITBYSZOWFK-NEPJUHHUSA-N 1 0 279.340 -0.112 40 0 CBABRO CC(=O)N1CCC2(CC(C(=O)N3CC[NH2+]CC3)=NO2)CC1 ZINC000096268153 351775015 /nfs/dbraw/zinc/77/50/15/351775015.db2.gz WKGFIOBNVDDJIU-UHFFFAOYSA-N 1 0 294.355 -0.424 40 0 CBABRO COC(=O)c1c[nH]nc1S(=O)(=O)N1CCC([NH3+])CC1 ZINC000096517044 351775066 /nfs/dbraw/zinc/77/50/66/351775066.db2.gz BTYCQHXEBNUMLQ-UHFFFAOYSA-N 1 0 288.329 -0.692 40 0 CBABRO [NH3+]C1CCN(S(=O)(=O)c2ccc[nH]c2=O)CC1 ZINC000096516501 351775146 /nfs/dbraw/zinc/77/51/46/351775146.db2.gz ZRASRBYEQLCCAJ-UHFFFAOYSA-N 1 0 257.315 -0.513 40 0 CBABRO O=C1CO[C@@]2(CN1c1cncnc1)C[NH2+]CCOC2 ZINC000096240245 351773579 /nfs/dbraw/zinc/77/35/79/351773579.db2.gz YBVPDXGPBRJUPC-GFCCVEGCSA-N 1 0 264.285 -0.802 40 0 CBABRO COCCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)C[NH+](C)C ZINC000096245840 351773591 /nfs/dbraw/zinc/77/35/91/351773591.db2.gz DVHKQWPMCKOUHK-QWRGUYRKSA-N 1 0 269.345 -0.604 40 0 CBABRO Cn1cc(N2C(=O)C[C@H]3[C@H]2CCN3C(=O)C[NH+](C)C)cn1 ZINC000096245990 351773740 /nfs/dbraw/zinc/77/37/40/351773740.db2.gz PDJYMPAUIGXSKZ-NEPJUHHUSA-N 1 0 291.355 -0.312 40 0 CBABRO Cn1cc(N2C[C@@]3(C[NH2+]CCOC3)OCC2=O)cn1 ZINC000096240255 351773922 /nfs/dbraw/zinc/77/39/22/351773922.db2.gz GNJMKGVMJWNHKI-GFCCVEGCSA-N 1 0 266.301 -0.858 40 0 CBABRO COCCN1C[C@@H]2C[N@H+](Cc3cnn(C)c3)C[C@@H]2C1=O ZINC000096244983 351774088 /nfs/dbraw/zinc/77/40/88/351774088.db2.gz FOUSNWUHVIKERU-STQMWFEESA-N 1 0 278.356 -0.043 40 0 CBABRO CN1CCN(CCO)C(=O)C12CC[NH+]([C@H]1CCOC1)CC2 ZINC000096230093 351774121 /nfs/dbraw/zinc/77/41/21/351774121.db2.gz AKTXCBNLKYZYOW-ZDUSSCGKSA-N 1 0 297.399 -0.624 40 0 CBABRO CC(C)[N@@H+]1CCOC[C@@]2(CN(S(C)(=O)=O)CCO2)C1 ZINC000096229381 351774196 /nfs/dbraw/zinc/77/41/96/351774196.db2.gz YVFFBZWPOJKLOP-LBPRGKRZSA-N 1 0 292.401 -0.242 40 0 CBABRO CC(=O)N[C@@H]1C[N@@H+](C)C2(C1)CCN(CCO)CC2 ZINC000205699694 352228990 /nfs/dbraw/zinc/22/89/90/352228990.db2.gz PMWNTQXALLXQBM-LBPRGKRZSA-N 1 0 255.362 -0.347 40 0 CBABRO [NH3+][C@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@H]1O ZINC000225510750 352248626 /nfs/dbraw/zinc/24/86/26/352248626.db2.gz CQBIZIRMAXHKRA-DNIRFERGSA-N 1 0 275.312 -0.591 40 0 biogenic,in-vitro CBABRO O=C(NC[C@@H]1CC[C@H]2[NH2+]CCO[C@H]21)c1cnccn1 ZINC000247524999 352346929 /nfs/dbraw/zinc/34/69/29/352346929.db2.gz YXTUSBFUPBNILY-UMNHJUIQSA-N 1 0 262.313 -0.027 40 0 CBABRO Cc1ncoc1C(=O)N1[C@@H](CC(N)=O)CC[C@H]1C[NH3+] ZINC000257219327 352385128 /nfs/dbraw/zinc/38/51/28/352385128.db2.gz DGKKDESSKSKJOS-BDAKNGLRSA-N 1 0 266.301 -0.210 40 0 CBABRO O[C@@H]1CC[NH2+]C[C@@H](N2CCC(F)(F)CC2)[C@@H]1O ZINC000257299962 352386003 /nfs/dbraw/zinc/38/60/03/352386003.db2.gz RSINSEDTVMICNV-BBBLOLIVSA-N 1 0 250.289 -0.199 40 0 CBABRO CS(=O)(=O)N1CC[C@@H](Cn2cc(C[NH3+])nn2)C1 ZINC000409426959 353927799 /nfs/dbraw/zinc/92/77/99/353927799.db2.gz SVQVEZBSUVWKSH-QMMMGPOBSA-N 1 0 259.335 -0.982 40 0 CBABRO O=C(C1C[NH2+]C1)N1C[C@H](C(F)(F)F)[C@H](CO)C1 ZINC000409434708 353927935 /nfs/dbraw/zinc/92/79/35/353927935.db2.gz QGEIMOCHBIQWFO-YUMQZZPRSA-N 1 0 252.236 -0.165 40 0 CBABRO Cc1ccc(C[NH2+]CCN[C@H]2CS(=O)(=O)C[C@H]2O)cc1 ZINC000575421208 354935163 /nfs/dbraw/zinc/93/51/63/354935163.db2.gz NQHOPJGYRFCMRS-UONOGXRCSA-N 1 0 298.408 -0.168 40 0 CBABRO C[NH+](C)C[C@]1(O)CCN(C(=O)Cn2cccn2)C1 ZINC000205682005 372865168 /nfs/dbraw/zinc/86/51/68/372865168.db2.gz RUSQCOQLADVVHX-GFCCVEGCSA-N 1 0 252.318 -0.592 40 0 CBABRO C([C@H]1COCC[NH2+]1)[C@H]1CO[C@@H](CN2CCOCC2)CO1 ZINC000253572753 372899107 /nfs/dbraw/zinc/89/91/07/372899107.db2.gz QOHHEOYTCNVVBG-IHRRRGAJSA-N 1 0 286.372 -0.519 40 0 CBABRO CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(C[NH3+])CO ZINC000242648955 372882365 /nfs/dbraw/zinc/88/23/65/372882365.db2.gz RMOFMFALAKCNGT-UPJWGTAASA-N 1 0 299.348 -0.137 40 0 CBABRO Cc1nc(CC(=O)N2CC[N@@H+](C)C[C@H](C(N)=O)C2)cs1 ZINC000257206139 190011803 /nfs/dbraw/zinc/01/18/03/190011803.db2.gz BCALEVHUQDETGG-JTQLQIEISA-N 1 0 296.396 -0.130 40 0 CBABRO C[NH+]1CCC(C)(C(=O)N2CCO[C@](C)(C(N)=O)C2)CC1 ZINC000257213339 190013574 /nfs/dbraw/zinc/01/35/74/190013574.db2.gz CHDDLYZAILCLHL-AWEZNQCLSA-N 1 0 283.372 -0.179 40 0 CBABRO CCc1cc(C(=O)N2CC[N@H+](C)C[C@H](C(=O)NC)C2)no1 ZINC000257219029 190013664 /nfs/dbraw/zinc/01/36/64/190013664.db2.gz DFINXKZVYXGYFP-JTQLQIEISA-N 1 0 294.355 -0.013 40 0 CBABRO C[NH+](C)C[C@]1(O)CCN(Cc2c[nH]c(=O)[nH]c2=O)C1 ZINC000257224822 190015389 /nfs/dbraw/zinc/01/53/89/190015389.db2.gz FDNOHPRSFSMCCK-GFCCVEGCSA-N 1 0 268.317 -0.614 40 0 CBABRO C[NH+](C)C[C@@]1(O)CCN(S(=O)(=O)c2cccnc2)C1 ZINC000257225171 190015450 /nfs/dbraw/zinc/01/54/50/190015450.db2.gz FFDRNEOBLKHVRW-LBPRGKRZSA-N 1 0 285.369 -0.231 40 0 CBABRO Cn1ccnc1CN1CC[N@H+](C)C[C@H](C(N)=O)C1 ZINC000257235425 190017049 /nfs/dbraw/zinc/01/70/49/190017049.db2.gz GXUPCKMNVCTNOZ-JTQLQIEISA-N 1 0 251.334 -0.731 40 0 CBABRO Cc1noc(C2CN(C(=O)[C@@]3(C)C[NH2+]CCO3)C2)n1 ZINC000257242475 190018207 /nfs/dbraw/zinc/01/82/07/190018207.db2.gz ICSMHLVULICNOF-GFCCVEGCSA-N 1 0 266.301 -0.318 40 0 CBABRO COCCC(=O)N1CC[N@@H+](C(C)C)C[C@H]1C(N)=O ZINC000257243016 190018306 /nfs/dbraw/zinc/01/83/06/190018306.db2.gz IFEKEHKQGCTOCX-JTQLQIEISA-N 1 0 257.334 -0.571 40 0 CBABRO Cn1cnc(S(=O)(=O)N2CC[C@@](O)(C[NH+](C)C)C2)c1 ZINC000257241337 190018363 /nfs/dbraw/zinc/01/83/63/190018363.db2.gz HXRXGNRKJWBWIB-LLVKDONJSA-N 1 0 288.373 -0.893 40 0 CBABRO NC(=O)CCNC(=O)c1ccccc1-n1cc(C[NH3+])cn1 ZINC000257288578 190026742 /nfs/dbraw/zinc/02/67/42/190026742.db2.gz PUVJWAKGLNRPRV-UHFFFAOYSA-N 1 0 287.323 -0.064 40 0 CBABRO CCN(CC)S(=O)(=O)N1CC[C@](O)(C[NH+](C)C)C1 ZINC000257313350 190031786 /nfs/dbraw/zinc/03/17/86/190031786.db2.gz USAWMVMVYNTJMW-NSHDSACASA-N 1 0 279.406 -0.429 40 0 CBABRO CN(C[C@@]1(O)CCN(c2ncccn2)C1)C(=O)C[NH+](C)C ZINC000257302667 190030328 /nfs/dbraw/zinc/03/03/28/190030328.db2.gz SDUDRVNRPIPVEO-AWEZNQCLSA-N 1 0 293.371 -0.562 40 0 CBABRO C[NH2+]CC(=O)N1CCOC[C@H](Cc2cc(=O)[nH]cn2)C1 ZINC000257305764 190031058 /nfs/dbraw/zinc/03/10/58/190031058.db2.gz SRLMLYPIMAZHHV-SNVBAGLBSA-N 1 0 280.328 -0.581 40 0 CBABRO Cc1cc2ncc(C(=O)[C@H]3C[NH2+]CCO3)c(N)n2n1 ZINC000257322213 190033386 /nfs/dbraw/zinc/03/33/86/190033386.db2.gz WFAVTGMIWNPQFQ-SECBINFHSA-N 1 0 261.285 -0.209 40 0 CBABRO C[C@@]1(C(=O)NCCCn2ccnc2)C[NH2+]CCO1 ZINC000257333535 190035969 /nfs/dbraw/zinc/03/59/69/190035969.db2.gz YBYMOPGNABNLRF-LBPRGKRZSA-N 1 0 252.318 -0.232 40 0 CBABRO C[N@@H+]1CCN(C(=O)Cn2cc(Cl)cn2)C[C@@H](C(N)=O)C1 ZINC000257338861 190037309 /nfs/dbraw/zinc/03/73/09/190037309.db2.gz YZEXQNSOHLAYEM-VIFPVBQESA-N 1 0 299.762 -0.588 40 0 CBABRO CC(=O)c1ccccc1OC[C@H](O)C[NH+](CCO)CCO ZINC000002701390 169821343 /nfs/dbraw/zinc/82/13/43/169821343.db2.gz UANTYFAWWZEVRP-CYBMUJFWSA-N 1 0 297.351 -0.085 40 0 CBABRO O[C@H]1COCC[C@@](O)(C[NH2+]Cc2ccccc2)[C@H]1O ZINC000005437753 170099016 /nfs/dbraw/zinc/09/90/16/170099016.db2.gz HLWVESJXAGZNCN-MELADBBJSA-N 1 0 267.325 -0.351 40 0 CBABRO CCCCOC[C@@H](O)C[NH+]1CCN(CCO)CC1 ZINC000022802842 171399374 /nfs/dbraw/zinc/39/93/74/171399374.db2.gz FCVRACRBWIGLJQ-ZDUSSCGKSA-N 1 0 260.378 -0.226 40 0 CBABRO [NH3+]CCNC(=O)c1nc(Cn2cc(Cl)cn2)no1 ZINC000034925569 171893898 /nfs/dbraw/zinc/89/38/98/171893898.db2.gz OBTWYQAWLXERDH-UHFFFAOYSA-N 1 0 270.680 -0.344 40 0 CBABRO [NH3+]CCCCCCN1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000040167840 174198994 /nfs/dbraw/zinc/19/89/94/174198994.db2.gz JMHBJMNETSHSIF-ZJUUUORDSA-N 1 0 291.442 -0.139 40 0 CBABRO C[C@]1(C(N)=O)CN(C(=O)CCC[NH+]2CCCC2)CCO1 ZINC000072379839 176386827 /nfs/dbraw/zinc/38/68/27/176386827.db2.gz OONQEJFTXRODCT-CQSZACIVSA-N 1 0 283.372 -0.035 40 0 CBABRO CC(=O)NCCNc1cc([C@@H]2C[NH2+]CCO2)nc(C)n1 ZINC000072386941 176392517 /nfs/dbraw/zinc/39/25/17/176392517.db2.gz XLTLTGGBALWARQ-LBPRGKRZSA-N 1 0 279.344 -0.006 40 0 CBABRO CC(C)NC(=O)NC[C@H]1OC[C@@H]([NH2+]C2CCC2)[C@@H]1O ZINC000077264841 177246565 /nfs/dbraw/zinc/24/65/65/177246565.db2.gz VYXDVPZHPMDBNT-UTUOFQBUSA-N 1 0 271.361 -0.036 40 0 biogenic,in-vitro CBABRO C[NH+](C)[C@@H]1CO[C@H](CNC(=O)c2ccncc2)[C@H]1O ZINC000077265203 177246576 /nfs/dbraw/zinc/24/65/76/177246576.db2.gz FPGNCQNHEIVAJR-UTUOFQBUSA-N 1 0 265.313 -0.499 40 0 biogenic,in-vitro CBABRO CN(CCO)S(=O)(=O)c1ccc(CC[NH3+])cc1 ZINC000044594478 419431694 /nfs/dbraw/zinc/43/16/94/419431694.db2.gz MWAOOMHDJAULSA-UHFFFAOYSA-N 1 0 258.343 -0.199 40 0 CBABRO Cc1cc(NC(=O)C[NH3+])n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000072220453 419468777 /nfs/dbraw/zinc/46/87/77/419468777.db2.gz KIVPTAVQMFYXAK-MRVPVSSYSA-N 1 0 272.330 -0.552 40 0 CBABRO Cc1cc(NC(=O)[C@@H](C)[NH3+])n([C@H]2CCS(=O)(=O)C2)n1 ZINC000072220460 419469087 /nfs/dbraw/zinc/46/90/87/419469087.db2.gz CBGDPRNDOTVXLK-BDAKNGLRSA-N 1 0 286.357 -0.163 40 0 CBABRO Cc1c(S(=O)(=O)CCN2CC[NH2+]CC2)cnn1C ZINC000096524244 419472752 /nfs/dbraw/zinc/47/27/52/419472752.db2.gz NLLPYVHGQGLEML-UHFFFAOYSA-N 1 0 272.374 -0.593 40 0 CBABRO COCC(=O)NC[C@H]1OC[C@@H]([NH2+]C2CCCCC2)[C@@H]1O ZINC000096296097 419473068 /nfs/dbraw/zinc/47/30/68/419473068.db2.gz XUFKKLXTOULSBS-BZPMIXESSA-N 1 0 286.372 -0.200 40 0 biogenic,in-vitro CBABRO CC(=O)N1CCCN(C[C@@H]2OC[C@H]([NH+](C)C)[C@H]2O)CC1 ZINC000514289400 420356279 /nfs/dbraw/zinc/35/62/79/420356279.db2.gz SCZKVYWUADCOQB-MELADBBJSA-N 1 0 285.388 -0.770 40 0 biogenic,in-vitro CBABRO O[C@H]1[C@H](CN2CCOCC2)OC[C@@H]1[NH2+]C1CCCC1 ZINC000514289312 420357677 /nfs/dbraw/zinc/35/76/77/420357677.db2.gz PTIJYEFKUOESDY-MELADBBJSA-N 1 0 270.373 -0.021 40 0 biogenic,in-vitro CBABRO O=C(NC[C@@H]1CC[C@H]2[NH2+]CCO[C@@H]21)c1cnccn1 ZINC000096250366 265347556 /nfs/dbraw/zinc/34/75/56/265347556.db2.gz YXTUSBFUPBNILY-HOSYDEDBSA-N 1 0 262.313 -0.027 40 0 CBABRO CNC(=O)[C@@H]1C[N@H+](C)C[C@@H]1NC(=O)c1cnc(C)cn1 ZINC000257258090 277245548 /nfs/dbraw/zinc/24/55/48/277245548.db2.gz KSJKWLCGQXKOKD-KOLCDFICSA-N 1 0 277.328 -0.809 40 0 CBABRO C[C@@]1(C(N)=O)CN(C(=O)C[NH+]2CCCCCC2)CCO1 ZINC000257309056 289157196 /nfs/dbraw/zinc/15/71/96/289157196.db2.gz TZIMESZEDMBGDA-AWEZNQCLSA-N 1 0 283.372 -0.035 40 0 CBABRO Cn1c2c(c(=O)n(C)c1=O)C[C@]1(CCC[NH2+]CC1)O2 ZINC000257294419 294175371 /nfs/dbraw/zinc/17/53/71/294175371.db2.gz QUARYQKASUOIDP-CYBMUJFWSA-N 1 0 265.313 -0.469 40 0 CBABRO CCCNC(=O)C1=NO[C@]2(C1)CCC[N@H+](C[C@H](O)CO)C2 ZINC000585101060 567906494 /nfs/dbraw/zinc/90/64/94/567906494.db2.gz AODVTYIFASVBRT-FZMZJTMJSA-N 1 0 299.371 -0.523 40 0 CBABRO CC(C)N1C[C@@]2(CCC[N@H+](C[C@@H](O)CO)C2)C1=O ZINC000585099270 570251734 /nfs/dbraw/zinc/25/17/34/570251734.db2.gz ACDDAOSUDQKZQQ-YPMHNXCESA-N 1 0 256.346 -0.328 40 0 CBABRO COCc1cn(C[C@H]2OC[C@H](O)[C@H]2[NH2+]C2CCC2)nn1 ZINC001549159190 923565371 /nfs/dbraw/zinc/56/53/71/923565371.db2.gz IOCWOGKSPKIZNB-YNEHKIRRSA-N 1 0 282.344 -0.305 40 0 CBABRO COCC[N@@H+]1CCO[C@H]2[C@H](OCC(=O)N(C)C)CC[C@@H]21 ZINC000096041577 185070413 /nfs/dbraw/zinc/07/04/13/185070413.db2.gz ZYNNLBCOQHFJLH-OUCADQQQSA-N 1 0 286.372 -0.031 40 0 CBABRO O=C(NC[C@H]1OC[C@@H]2CC[NH2+]C[C@@H]21)c1cnccn1 ZINC000096056290 185077762 /nfs/dbraw/zinc/07/77/62/185077762.db2.gz DMZNCXKAIVUHGV-JBLDHEPKSA-N 1 0 262.313 -0.169 40 0 CBABRO CC(=O)NCC(=O)N1CCc2ncc(C[NH+](C)C)n2CC1 ZINC000096067874 185085289 /nfs/dbraw/zinc/08/52/89/185085289.db2.gz QNNHEAFUTIQZLT-UHFFFAOYSA-N 1 0 293.371 -0.535 40 0 CBABRO Cn1c(=O)c2ccc([C@H]3CC[NH2+]C3)nc2n(C)c1=O ZINC000257198046 282560064 /nfs/dbraw/zinc/56/00/64/282560064.db2.gz RHNFZIGXEQYZQJ-QMMMGPOBSA-N 1 0 260.297 -0.291 40 0 CBABRO CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H]([NH+]2CCCCC2)[C@H]1O ZINC000012529621 351333848 /nfs/dbraw/zinc/33/38/48/351333848.db2.gz CCADGNHSKSCUBG-NJMOYASZSA-N 1 0 299.371 -0.355 40 0 biogenic,in-vitro CBABRO Cc1nonc1OC[C@](C)([NH3+])CO[C@H]1NON=C1C ZINC000004142080 351316685 /nfs/dbraw/zinc/31/66/85/351316685.db2.gz YAPUKCXULGZWBU-PSASIEDQSA-N 1 0 271.277 -0.272 40 0 CBABRO NC(=[NH2+])N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000004240624 351317685 /nfs/dbraw/zinc/31/76/85/351317685.db2.gz JVOGDIPIAWEPKA-UHFFFAOYSA-N 1 0 268.342 -0.114 40 0 CBABRO O=C(c1cn(C[C@@H]2CCC[NH2+]C2)nn1)N1CCOCC1 ZINC000012183817 351332781 /nfs/dbraw/zinc/33/27/81/351332781.db2.gz SGCUYDSEHSBTRR-LLVKDONJSA-N 1 0 279.344 -0.250 40 0 CBABRO O=C(C[N@@H+]1CCC[C@@H]1Cn1cccn1)N1CCNC1=O ZINC000019659244 351350613 /nfs/dbraw/zinc/35/06/13/351350613.db2.gz AQSPEFYPRPKASX-LLVKDONJSA-N 1 0 277.328 -0.101 40 0 CBABRO O=C([C@H]1CCC[N@H+](C[C@@H]2CO2)C1)N1CCOCC1 ZINC000095097814 351767690 /nfs/dbraw/zinc/76/76/90/351767690.db2.gz VSIHVJRZLXDJMU-NWDGAFQWSA-N 1 0 254.330 -0.044 40 0 CBABRO Cn1ccnc1C(=O)N[C@H]1C[NH2+][C@@H]2CCCO[C@@H]21 ZINC000096057161 351773141 /nfs/dbraw/zinc/77/31/41/351773141.db2.gz JZLFBXNWMQTWQU-UTLUCORTSA-N 1 0 250.302 -0.331 40 0 CBABRO Cn1cc(C(=O)NCc2cnc3n2CC[NH2+]CC3)cn1 ZINC000096197075 351773422 /nfs/dbraw/zinc/77/34/22/351773422.db2.gz ISSAIFUEHHGYMF-UHFFFAOYSA-N 1 0 274.328 -0.308 40 0 CBABRO C[NH+](C)CCN1C[C@@H]2CN(C(=O)[C@@H]3CCOC3)C[C@@H]2C1=O ZINC000096244964 351773717 /nfs/dbraw/zinc/77/37/17/351773717.db2.gz PQOYPMDJHFMUAU-UPJWGTAASA-N 1 0 295.383 -0.499 40 0 CBABRO Cn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)C[NH+](C)C)cn1 ZINC000096245989 351774209 /nfs/dbraw/zinc/77/42/09/351774209.db2.gz PDJYMPAUIGXSKZ-NWDGAFQWSA-N 1 0 291.355 -0.312 40 0 CBABRO CN(C)C(=O)N1CC[NH2+]C[C@@]2(CC(=O)N(C)C2)C1 ZINC000096262075 351774606 /nfs/dbraw/zinc/77/46/06/351774606.db2.gz OLXUZBVFZXMMSP-GFCCVEGCSA-N 1 0 254.334 -0.578 40 0 CBABRO CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)C[NH3+] ZINC000218133133 352235096 /nfs/dbraw/zinc/23/50/96/352235096.db2.gz CRJMXHAJWOXCEO-SRVKXCTJSA-N 1 0 284.337 -0.418 40 0 CBABRO Cc1cnc(C(=O)N2C[C@@H](O)[C@H]([NH+](C)C)C2)cn1 ZINC000205694416 352229024 /nfs/dbraw/zinc/22/90/24/352229024.db2.gz UZFFZFUBLOKCON-GHMZBOCLSA-N 1 0 250.302 -0.468 40 0 CBABRO O=C([C@H]1CCc2n[nH]c(=O)cc2C1)N1CC[NH2+]CC1 ZINC000217568438 352233397 /nfs/dbraw/zinc/23/33/97/352233397.db2.gz LIGZYNOEKSOZKX-VIFPVBQESA-N 1 0 262.313 -0.693 40 0 CBABRO COc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(N)C[NH3+])cc1 ZINC000218072015 352233920 /nfs/dbraw/zinc/23/39/20/352233920.db2.gz CGGWYKDEXDZBRG-SDDRHHMPSA-N 1 0 270.354 -0.138 40 0 CBABRO OC[C@H]1C[C@@H]([NH2+]Cc2cccc3c2OCO3)[C@H](O)[C@@H]1O ZINC000225503359 352248641 /nfs/dbraw/zinc/24/86/41/352248641.db2.gz WAZNXWPYLLITGR-WFFHOREQSA-N 1 0 281.308 -0.393 40 0 biogenic,in-vitro CBABRO O=C(NC[C@@H]1CC[C@@H]2[NH2+]CCO[C@@H]12)c1ccnnc1 ZINC000247526597 352347277 /nfs/dbraw/zinc/34/72/77/352347277.db2.gz ZKNPCGIHNFWAOZ-DLOVCJGASA-N 1 0 262.313 -0.027 40 0 CBABRO Cn1cncc1C[N@@H+]1CC[C@@H]2NC(=O)CO[C@H]2CC1 ZINC000257212084 352385168 /nfs/dbraw/zinc/38/51/68/352385168.db2.gz CBVZWOPFLKOSTK-RYUDHWBXSA-N 1 0 264.329 -0.101 40 0 CBABRO [NH3+][C@@H]1C[C@H](O)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1 ZINC000257299865 352385921 /nfs/dbraw/zinc/38/59/21/352385921.db2.gz RRZIPLKJQHCTOP-QPSCCSFWSA-N 1 0 277.368 -0.370 40 0 CBABRO CO[C@H]1C[C@@H](C[NH+]2CCCC2)N(C(=O)[C@H](C)NC(N)=O)C1 ZINC000332708713 352978639 /nfs/dbraw/zinc/97/86/39/352978639.db2.gz YQJOHIRHUMZYLF-SRVKXCTJSA-N 1 0 298.387 -0.245 40 0 CBABRO CS(=O)(=O)N1CCC(n2cc(C[NH3+])nn2)CC1 ZINC000409423998 353927196 /nfs/dbraw/zinc/92/71/96/353927196.db2.gz DPBYYISFMHZSJS-UHFFFAOYSA-N 1 0 259.335 -0.667 40 0 CBABRO CC(=O)N1CCC(O)(C[N@@H+]2CCC[C@@](C)(C(N)=O)C2)CC1 ZINC000585262958 355046632 /nfs/dbraw/zinc/04/66/32/355046632.db2.gz FRQOPJYHKGOWJP-CQSZACIVSA-N 1 0 297.399 -0.053 40 0 CBABRO CO[C@@H]1CC[N@H+](CC(=O)NC2CCC2)C[C@H]1CC(N)=O ZINC000585278490 355047685 /nfs/dbraw/zinc/04/76/85/355047685.db2.gz SWEYFOCZHKQJJD-ZYHUDNBSSA-N 1 0 283.372 -0.133 40 0 CBABRO CNC(=O)CC[C@]1(O)CCCN(C(=O)/C=C/C[NH+](C)C)C1 ZINC000585290124 355048177 /nfs/dbraw/zinc/04/81/77/355048177.db2.gz SOGSUPWHHSDDDB-CSPWOOARSA-N 1 0 297.399 -0.016 40 0 CBABRO CCC[N@@H+](Cc1cnc[nH]1)C[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585292293 355049164 /nfs/dbraw/zinc/04/91/64/355049164.db2.gz ZWFRJTZKSLUIAJ-RTXFEEFZSA-N 1 0 269.345 -0.010 40 0 CBABRO C[N@@H+]1C[C@@H]2COCCN2C2(CN(C3CCOCC3)C2)C1 ZINC000604381977 355725105 /nfs/dbraw/zinc/72/51/05/355725105.db2.gz XIYOXIAMONHXQH-CQSZACIVSA-N 1 0 281.400 -0.134 40 0 biogenic,in-vitro CBABRO C[N@H+]1C[C@H]2Cc3nnc(C(=O)NC4CC4)n3C[C@@H]2C1 ZINC000306129740 283250440 /nfs/dbraw/zinc/25/04/40/283250440.db2.gz ILNYEJCSAZRHOQ-BDAKNGLRSA-N 1 0 261.329 -0.096 40 0 CBABRO CN(C)S(=O)(=O)N1CC[C@](O)(C[NH+]2CCCC2)C1 ZINC000205683747 372865245 /nfs/dbraw/zinc/86/52/45/372865245.db2.gz UPTSMMRSHRVRJW-NSHDSACASA-N 1 0 277.390 -0.675 40 0 CBABRO C[NH+](C)C[C@@]1(O)CCN(C(=O)C2CCOCC2)C1 ZINC000257215159 190013118 /nfs/dbraw/zinc/01/31/18/190013118.db2.gz COYLHQOHKWYFED-ZDUSSCGKSA-N 1 0 256.346 -0.062 40 0 CBABRO Cn1ccnc1C(=O)N1CC[C@H](O)[C@@H]([NH+](C)C)CC1 ZINC000257216941 190013995 /nfs/dbraw/zinc/01/39/95/190013995.db2.gz CWTYQNYGFSOQJM-QWRGUYRKSA-N 1 0 266.345 -0.053 40 0 CBABRO Cc1noc(C2CN(C(=O)[C@]3(C)C[NH2+]CCO3)C2)n1 ZINC000257242476 190018645 /nfs/dbraw/zinc/01/86/45/190018645.db2.gz ICSMHLVULICNOF-LBPRGKRZSA-N 1 0 266.301 -0.318 40 0 CBABRO CC[NH+]1CCN(CC(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)CC1 ZINC000257251574 190019741 /nfs/dbraw/zinc/01/97/41/190019741.db2.gz JRHHPQNZANUYJP-YRGRVCCFSA-N 1 0 285.388 -0.986 40 0 CBABRO CCC[N@@H+]1CC[C@@](O)(CNC(=O)c2cnccn2)[C@H](O)C1 ZINC000257270447 190023839 /nfs/dbraw/zinc/02/38/39/190023839.db2.gz MUGQTRXJGXMVMJ-TZMCWYRMSA-N 1 0 294.355 -0.586 40 0 CBABRO Cc1cnc(C(=O)N2CC[N@@H+](C)C[C@@H](C(N)=O)C2)cn1 ZINC000257258881 190021247 /nfs/dbraw/zinc/02/12/47/190021247.db2.gz KVWYVIKMSZBJKO-SNVBAGLBSA-N 1 0 277.328 -0.726 40 0 CBABRO Cc1cc(=O)[nH]c([C@@H]2CN(C(=O)C[NH+](C)C)CCO2)n1 ZINC000257260968 190022120 /nfs/dbraw/zinc/02/21/20/190022120.db2.gz LFGRASFYIZBGBK-JTQLQIEISA-N 1 0 280.328 -0.048 40 0 CBABRO Cc1cc(=O)[nH]c([C@H]2CN(C(=O)C[NH+](C)C)CCO2)n1 ZINC000257260969 190022234 /nfs/dbraw/zinc/02/22/34/190022234.db2.gz LFGRASFYIZBGBK-SNVBAGLBSA-N 1 0 280.328 -0.048 40 0 CBABRO NC(=O)C[C@H]1CC[C@@H](C[NH3+])N1C(=O)COc1cccnc1 ZINC000257267335 190022810 /nfs/dbraw/zinc/02/28/10/190022810.db2.gz MGVSSDVHFHABKG-MNOVXSKESA-N 1 0 292.339 -0.346 40 0 CBABRO NC(=O)c1cnn2c1nccc2[C@@H]1CCC[N@H+](CCO)C1 ZINC000257273040 190024836 /nfs/dbraw/zinc/02/48/36/190024836.db2.gz NEYUFKCBGRDUKA-SNVBAGLBSA-N 1 0 289.339 0.000 40 0 CBABRO CN1C(=O)CO[C@@H]2CCN(C(=O)CCCC[NH3+])C[C@@H]21 ZINC000257296074 190028605 /nfs/dbraw/zinc/02/86/05/190028605.db2.gz RBCRXUBBAJIEKS-WDEREUQCSA-N 1 0 269.345 -0.427 40 0 CBABRO CNC(=O)[C@@H]1C[N@H+](C)C[C@@H]1NC(=O)Cc1c(C)noc1C ZINC000257303647 190030203 /nfs/dbraw/zinc/03/02/03/190030203.db2.gz SIBHAGAMVCJZGK-NEPJUHHUSA-N 1 0 294.355 -0.374 40 0 CBABRO C[NH2+]CC(=O)N1CCOC[C@@H](Cc2cc(=O)[nH]cn2)C1 ZINC000257305763 190031116 /nfs/dbraw/zinc/03/11/16/190031116.db2.gz SRLMLYPIMAZHHV-JTQLQIEISA-N 1 0 280.328 -0.581 40 0 CBABRO C[NH+](C)[C@@H]1CN(C(=O)Cn2nc3ccccc3n2)C[C@H]1O ZINC000257326967 190035184 /nfs/dbraw/zinc/03/51/84/190035184.db2.gz WZHNGJOPEWYXND-CHWSQXEVSA-N 1 0 289.339 -0.435 40 0 CBABRO CC(=O)N[C@H]1CCN(C(=O)C[NH+]2CCCCC2)CC[C@@H]1O ZINC000257335941 190036324 /nfs/dbraw/zinc/03/63/24/190036324.db2.gz YMMQLLLNWVFKRP-KBPBESRZSA-N 1 0 297.399 -0.040 40 0 CBABRO COCCN1C(=O)CO[C@H]2C[N@H+](C3CCOCC3)C[C@H]21 ZINC000067897296 285004867 /nfs/dbraw/zinc/00/48/67/285004867.db2.gz ZAYPVRUPAFSCOL-OLZOCXBDSA-N 1 0 284.356 -0.277 40 0 biogenic,in-vitro CBABRO Cn1cc(C(=O)NC[C@H]2OC[C@@H]3C[NH2+]CC[C@@H]32)cn1 ZINC000306123490 220325900 /nfs/dbraw/zinc/32/59/00/220325900.db2.gz AOVGAJYSPNVLHV-SDDRHHMPSA-N 1 0 264.329 -0.226 40 0 CBABRO C[NH2+]C1CN(S(=O)(=O)c2c(C)nn(C)c2C)C1 ZINC000409428161 256746875 /nfs/dbraw/zinc/74/68/75/256746875.db2.gz ZEUSSLZLZUAGEU-UHFFFAOYSA-N 1 0 258.347 -0.371 40 0 CBABRO Cn1cc(CN2CCO[C@H]3CN(CC[NH+](C)C)C[C@H]32)cn1 ZINC000096248762 256834805 /nfs/dbraw/zinc/83/48/05/256834805.db2.gz FUBQFVYSLDCUMX-CABCVRRESA-N 1 0 293.415 -0.133 40 0 CBABRO COCC(=O)N1CCN2[C@@H](C1)C[N@H+](C)CC2(C)C ZINC000253397845 292177622 /nfs/dbraw/zinc/17/76/22/292177622.db2.gz GDBBYLUQXBIAKN-LLVKDONJSA-N 1 0 255.362 -0.130 40 0 biogenic,in-vitro CBABRO COCC(=O)N1C[C@@H]2[C@H](C1)OCCN2CC[NH+]1CCCC1 ZINC000096054393 292178652 /nfs/dbraw/zinc/17/86/52/292178652.db2.gz QKKPUKLKCIEPLA-KGLIPLIRSA-N 1 0 297.399 -0.360 40 0 CBABRO CC(C)[NH2+]C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCCC1 ZINC000020465730 171209485 /nfs/dbraw/zinc/20/94/85/171209485.db2.gz YKFIJKPTWHPRBB-ZOBORPQBSA-N 1 0 272.389 -0.041 40 0 biogenic,in-vitro CBABRO CC(C)[NH2+][C@@H]1CO[C@H](CNC(=O)N2CCOCC2)[C@H]1O ZINC000077264960 177246668 /nfs/dbraw/zinc/24/66/68/177246668.db2.gz IQPAJIJKOGFSKA-UTUOFQBUSA-N 1 0 287.360 -0.846 40 0 biogenic,in-vitro CBABRO Cc1cc(NC(=O)[C@H](C)[NH3+])n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000072220461 419468005 /nfs/dbraw/zinc/46/80/05/419468005.db2.gz CBGDPRNDOTVXLK-DTWKUNHWSA-N 1 0 286.357 -0.163 40 0 CBABRO COCC[N@@H+]1C[C@@H]2COC[C@@H](C(=O)N3CCCO3)[C@@H]2C1 ZINC000096038657 419473475 /nfs/dbraw/zinc/47/34/75/419473475.db2.gz VWAVGGAQJFTQGQ-JHJVBQTASA-N 1 0 284.356 -0.009 40 0 CBABRO COc1ccccc1-n1ccn(CC[NH3+])c(=O)c1=O ZINC000096517317 419475170 /nfs/dbraw/zinc/47/51/70/419475170.db2.gz CUWPDDSGAHYVRB-UHFFFAOYSA-N 1 0 261.281 -0.034 40 0 CBABRO C[C@]1(C(=O)N2CCN(c3ncccn3)CC2)C[NH2+]CCO1 ZINC000257278172 419597255 /nfs/dbraw/zinc/59/72/55/419597255.db2.gz OBDHJYDCRWSGAY-CQSZACIVSA-N 1 0 291.355 -0.496 40 0 CBABRO CN(C)C(=O)[C@H]1CN(Cc2ncc[nH]2)CC[N@H+](C)C1 ZINC000257281750 419597381 /nfs/dbraw/zinc/59/73/81/419597381.db2.gz OQVURMCWOOCYEQ-LLVKDONJSA-N 1 0 265.361 -0.139 40 0 CBABRO C[N@H+](CCO)CCCNc1nc2ccccc2[n+]([O-])n1 ZINC000409418457 544590322 /nfs/dbraw/zinc/59/03/22/544590322.db2.gz XONIZJNOUMKMDQ-UHFFFAOYSA-N 1 0 278.336 -0.375 40 0 CBABRO CC(=O)N1C[C@@H]2C[N@H+](CC3CC3)CCN2[C@](C)(CO)C1 ZINC000514288331 420355733 /nfs/dbraw/zinc/35/57/33/420355733.db2.gz DMIJRLBQVHXARO-GJZGRUSLSA-N 1 0 281.400 -0.004 40 0 biogenic,in-vitro CBABRO CCn1c(=O)c2c(nc1N1CC[NH2+]CC1)c(C)nn2C ZINC000096298949 273778671 /nfs/dbraw/zinc/77/86/71/273778671.db2.gz QGIRBLGUMNIRJS-UHFFFAOYSA-N 1 0 276.344 -0.132 40 0 CBABRO [NH3+]CC(=O)N1CCOC[C@H](Cc2ncccn2)C1 ZINC000257287177 274944282 /nfs/dbraw/zinc/94/42/82/274944282.db2.gz POVLQADVMJDODT-SNVBAGLBSA-N 1 0 250.302 -0.547 40 0 CBABRO CC(C)(C)OC(=O)N1C[C@@H](N2CC[NH2+]CC2)[C@@H](O)C1 ZINC000096944794 277194875 /nfs/dbraw/zinc/19/48/75/277194875.db2.gz DTKJHUKORHLRIJ-MNOVXSKESA-N 1 0 271.361 -0.128 40 0 CBABRO COCC(=O)N[C@@H]1C[N@H+](CC2(O)CCCCC2)C[C@H]1O ZINC000257336862 277196029 /nfs/dbraw/zinc/19/60/29/277196029.db2.gz YQICAHXLBFJLTF-VXGBXAGGSA-N 1 0 286.372 -0.511 40 0 CBABRO C[N@H+]1Cc2ccnn2[C@H](C(=O)N2CCOCC2)C1 ZINC000247720532 277213238 /nfs/dbraw/zinc/21/32/38/277213238.db2.gz ACSUQGINKQMUPV-NSHDSACASA-N 1 0 250.302 -0.272 40 0 CBABRO COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)C[NH3+])cc1 ZINC000218071928 277929715 /nfs/dbraw/zinc/92/97/15/277929715.db2.gz CGGWYKDEXDZBRG-GRYCIOLGSA-N 1 0 270.354 -0.138 40 0 CBABRO [NH3+]CCCCCCNS(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000040166371 295228342 /nfs/dbraw/zinc/22/83/42/295228342.db2.gz YHYPNDKEFDHSBN-JTQLQIEISA-N 1 0 298.430 -0.388 40 0 CBABRO CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)C[NH3+] ZINC000218132921 295550288 /nfs/dbraw/zinc/55/02/88/295550288.db2.gz CRJMXHAJWOXCEO-UTUOFQBUSA-N 1 0 284.337 -0.418 40 0 CBABRO C[C@H](NC(N)=O)C(=O)N1CC[C@@H]([N@H+](C)CCO)[C@H]1C ZINC000330724042 299008862 /nfs/dbraw/zinc/00/88/62/299008862.db2.gz ZFEHTQWTGJFRRV-IVZWLZJFSA-N 1 0 272.349 -0.629 40 0 CBABRO CC(=O)N[C@H]1CO[C@@H](C[NH+]2CCC(C)CC2)[C@@H]1O ZINC000514289665 330463222 /nfs/dbraw/zinc/46/32/22/330463222.db2.gz YACLWPBISPEAQS-RWMBFGLXSA-N 1 0 256.346 -0.017 40 0 biogenic,in-vitro CBABRO CN(C)C(=O)[C@@H]1C[N@H+](C)CCN1Cc1nccn1C ZINC000248058335 334294243 /nfs/dbraw/zinc/29/42/43/334294243.db2.gz YRNJTVFUBPAAFN-NSHDSACASA-N 1 0 265.361 -0.376 40 0 CBABRO CC(C)N1C[C@]2(CCC[N@H+](C[C@@H](O)CO)C2)C1=O ZINC000585099268 570251722 /nfs/dbraw/zinc/25/17/22/570251722.db2.gz ACDDAOSUDQKZQQ-DGCLKSJQSA-N 1 0 256.346 -0.328 40 0 CBABRO