smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)C1(CNC(=O)[C@@H]2COCCN2)CCCC1 ZINC000125647464 187194485 /nfs/dbraw/zinc/19/44/85/187194485.db2.gz HVYWBDGYJOJQAG-NSHDSACASA-N 1 0 255.362 -0.035 10 0 CBAERO CC(C)[C@H]([NH3+])C(=O)NCC(=O)N[C@H]1CCCOC1 ZINC000126336727 187233117 /nfs/dbraw/zinc/23/31/17/187233117.db2.gz YUVQISPFWRRVOK-ONGXEEELSA-N 1 0 257.334 -0.619 10 0 CBAERO CCNC(=O)N1CCN(C(=O)[C@@H]2CCC[C@H]2[NH3+])CC1 ZINC000085367324 179037471 /nfs/dbraw/zinc/03/74/71/179037471.db2.gz JQOSJPIVTNELIC-GHMZBOCLSA-N 1 0 268.361 -0.013 10 0 CBAERO CCNC(=O)CN1CCN(C(=O)[C@@H]2CCC[C@H]2[NH3+])CC1 ZINC000085368016 179038271 /nfs/dbraw/zinc/03/82/71/179038271.db2.gz XTJJQXPUONRRMV-VXGBXAGGSA-N 1 0 282.388 -0.606 10 0 CBAERO C[C@@H](C[NH3+])N1CCN(S(=O)(=O)C[C@@H]2CCCO2)CC1 ZINC000104053863 185886820 /nfs/dbraw/zinc/88/68/20/185886820.db2.gz ZTPMCOZZFDDICF-RYUDHWBXSA-N 1 0 291.417 -0.540 10 0 CBAERO CC[C@@H]1C(=O)NCCN1C(=O)[C@@H]1C[C@H](OC)C[NH2+]1 ZINC000104143989 185910428 /nfs/dbraw/zinc/91/04/28/185910428.db2.gz CCYUIAPNASIBIW-LPEHRKFASA-N 1 0 255.318 -0.900 10 0 CBAERO O=C(NCCOCCO)[C@]1(C(F)(F)F)CC[NH2+]C1 ZINC000104197813 185926927 /nfs/dbraw/zinc/92/69/27/185926927.db2.gz BZVKFPHUWGFCPL-VIFPVBQESA-N 1 0 270.251 -0.347 10 0 CBAERO CCOC(=O)[C@H]1CCCN1S(=O)(=O)N[C@@H](C)C[NH3+] ZINC000104204663 185929778 /nfs/dbraw/zinc/92/97/78/185929778.db2.gz FIBMOLZELLSCOS-DTWKUNHWSA-N 1 0 279.362 -0.805 10 0 CBAERO NC(=O)C1CCN(C(=O)c2ccc(C[NH3+])cn2)CC1 ZINC000104222484 185935706 /nfs/dbraw/zinc/93/57/06/185935706.db2.gz YYXLRYWQSXKSOW-UHFFFAOYSA-N 1 0 262.313 -0.122 10 0 CBAERO O=C1CC[C@H](NS(=O)(=O)CC[C@H]2CCCC[NH2+]2)CN1 ZINC000104248816 185943021 /nfs/dbraw/zinc/94/30/21/185943021.db2.gz KFQSDQIWGBDNAX-MNOVXSKESA-N 1 0 289.401 -0.283 10 0 CBAERO CCn1ccc(=O)n(Cc2cc[nH+]c(NN)c2)c1=O ZINC000104298069 185958321 /nfs/dbraw/zinc/95/83/21/185958321.db2.gz ZGWJOVOEKWZTOD-UHFFFAOYSA-N 1 0 261.285 -0.241 10 0 CBAERO CN(C)S(=O)(=O)NCCOC1CCC([NH3+])CC1 ZINC000104382530 185987034 /nfs/dbraw/zinc/98/70/34/185987034.db2.gz RDHFKLKVBXNWAJ-UHFFFAOYSA-N 1 0 265.379 -0.331 10 0 CBAERO COC(=O)[C@@H](C)NC(=O)CCOC1CC[NH2+]CC1 ZINC000104384104 185988684 /nfs/dbraw/zinc/98/86/84/185988684.db2.gz RISCFKSLVBTERV-SECBINFHSA-N 1 0 258.318 -0.177 10 0 CBAERO CC[NH2+][C@@H](C)[C@@H]1CCCN([C@@H]2CS(=O)(=O)C[C@@H]2O)C1 ZINC000104417311 185994172 /nfs/dbraw/zinc/99/41/72/185994172.db2.gz IPHXTLVFTVRBKH-LOWDOPEQSA-N 1 0 290.429 -0.146 10 0 CBAERO [NH3+]CCc1nc(C(=O)N[C@H]2CCCNC2=O)cs1 ZINC000090953572 180073771 /nfs/dbraw/zinc/07/37/71/180073771.db2.gz PBMMCBMQIWXMQM-ZETCQYMHSA-N 1 0 268.342 -0.347 10 0 CBAERO CC(=O)N[C@H]1CCCN(C(=O)C[C@H]2C[NH2+]CCO2)C1 ZINC000091301080 180128553 /nfs/dbraw/zinc/12/85/53/180128553.db2.gz VOSKATSEXKGGIT-RYUDHWBXSA-N 1 0 269.345 -0.508 10 0 CBAERO O=C(C[C@@H]1CSCC[NH2+]1)N[C@@H]1CCCNC1=O ZINC000091290868 180122177 /nfs/dbraw/zinc/12/21/77/180122177.db2.gz WUHRQFYYHWPAAU-RKDXNWHRSA-N 1 0 257.359 -0.524 10 0 CBAERO O=C(C[C@@H]1CSCC[NH2+]1)N[C@@H]1CCC(=O)NC1 ZINC000091291388 180122851 /nfs/dbraw/zinc/12/28/51/180122851.db2.gz XEXGXVQYPOVZJY-RKDXNWHRSA-N 1 0 257.359 -0.524 10 0 CBAERO CN(C)c1ncc(C[NH2+]C[C@@H]2CN(C)CCO2)n1C ZINC000091667560 180223586 /nfs/dbraw/zinc/22/35/86/180223586.db2.gz UFHMOJWORMTFAK-GFCCVEGCSA-N 1 0 267.377 -0.094 10 0 CBAERO O=C1N(CCO)CCC[C@]12CC[N@H+](Cc1c[nH]nn1)C2 ZINC000091678056 180225506 /nfs/dbraw/zinc/22/55/06/180225506.db2.gz WLVXZBFNPOQUNY-CYBMUJFWSA-N 1 0 279.344 -0.389 10 0 CBAERO CCOC(=O)COCC[NH2+][C@H]1CCC(=O)N[C@H]1C ZINC000352101457 219319945 /nfs/dbraw/zinc/31/99/45/219319945.db2.gz KKJVTCQULVOSRC-UWVGGRQHSA-N 1 0 258.318 -0.177 10 0 CBAERO COCC(=O)N1CCN(C[C@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000105817994 186073381 /nfs/dbraw/zinc/07/33/81/186073381.db2.gz XNMQALUEDINZFH-AWEZNQCLSA-N 1 0 299.415 -0.114 10 0 CBAERO C[NH+](C)C[C@H]1CN(CCN2C(=O)CCC2=O)CCO1 ZINC000105925309 186090494 /nfs/dbraw/zinc/09/04/94/186090494.db2.gz SHTKTTBADDEHSK-NSHDSACASA-N 1 0 269.345 -0.602 10 0 CBAERO CS(=O)(=O)NCC[N@@H+]1CCC[C@@H](Cn2cncn2)C1 ZINC000107304750 186169624 /nfs/dbraw/zinc/16/96/24/186169624.db2.gz ITVWBOHWSNHAQM-LLVKDONJSA-N 1 0 287.389 -0.461 10 0 CBAERO COC[C@@]1(C[NH2+]Cc2nccn2C)C[C@@H](O)[C@@H](O)C1 ZINC000107430769 186174551 /nfs/dbraw/zinc/17/45/51/186174551.db2.gz KTNZPNIZVWLOAQ-PJXYFTJBSA-N 1 0 269.345 -0.342 10 0 CBAERO CCS(=O)(=O)NCCN1CCO[C@@H](C[NH+](C)C)C1 ZINC000109329527 186248171 /nfs/dbraw/zinc/24/81/71/186248171.db2.gz OTFRIBGTPBTRLB-NSHDSACASA-N 1 0 279.406 -0.812 10 0 CBAERO CCC[C@H](C(=O)NC[C@H](O)CN1CCOCC1)[NH+](C)C ZINC000135573952 282721112 /nfs/dbraw/zinc/72/11/12/282721112.db2.gz TXSQZNYEHKSEQW-QWHCGFSZSA-N 1 0 287.404 -0.474 10 0 CBAERO CCOC(=O)N[C@H]1CCCN(C(=O)[C@H]2C[C@@H](O)C[NH2+]2)C1 ZINC000225542992 282728153 /nfs/dbraw/zinc/72/81/53/282728153.db2.gz VZFHAOKEJVYWKH-HBNTYKKESA-N 1 0 285.344 -0.554 10 0 CBAERO OCC[NH+](CCO)C[C@@H](O)COCc1ccccc1 ZINC000003154231 351311858 /nfs/dbraw/zinc/31/18/58/351311858.db2.gz NMXNYGWEZXEYLF-CQSZACIVSA-N 1 0 269.341 -0.149 10 0 CBAERO [NH3+]C[C@@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000026509404 351366879 /nfs/dbraw/zinc/36/68/79/351366879.db2.gz ZQZASHCHWNYDFO-CYBMUJFWSA-N 1 0 293.367 -0.148 10 0 CBAERO COC(=O)C1CCN(C(=O)[C@H](C)N2CC[NH2+]CC2)CC1 ZINC000034958638 351386307 /nfs/dbraw/zinc/38/63/07/351386307.db2.gz YCRIWXMCSXYPCV-NSHDSACASA-N 1 0 283.372 -0.308 10 0 CBAERO CO[C@H]1C[NH2+][C@@H](C(=O)N2CCN(C(C)C)CC2)C1 ZINC000040632291 351417671 /nfs/dbraw/zinc/41/76/71/351417671.db2.gz JAYBCPATHSCOQW-VXGBXAGGSA-N 1 0 255.362 -0.084 10 0 CBAERO CCC[NH2+]CCNC(=O)Cn1cnc2c1ncnc2N ZINC000261599107 535160978 /nfs/dbraw/zinc/16/09/78/535160978.db2.gz ASHOEPDMSJOWRS-UHFFFAOYSA-N 1 0 277.332 -0.476 10 0 CBAERO O=C(C[C@H]1CCC[NH2+]C1)NCCN1CCOCC1 ZINC000054290312 351533727 /nfs/dbraw/zinc/53/37/27/351533727.db2.gz YBCGOJYKJQGPNH-GFCCVEGCSA-N 1 0 255.362 -0.176 10 0 CBAERO CCN1CCN(C(=O)CN2CCC[NH2+]CC2)CC1 ZINC000061269161 351567854 /nfs/dbraw/zinc/56/78/54/351567854.db2.gz VBOBBJBXYGUGCD-UHFFFAOYSA-N 1 0 254.378 -0.554 10 0 CBAERO CCn1cncc1[C@H]1N[C@](CO)(CCO)[C@H]2C[N@H+](C)C[C@H]21 ZINC000065384038 351589361 /nfs/dbraw/zinc/58/93/61/351589361.db2.gz SOYSLOARPGSWCT-DHMWGJHJSA-N 1 0 294.399 -0.161 10 0 CBAERO CN(C)c1nccc(N2CCC[C@H](C(=O)NCC[NH3+])C2)n1 ZINC000068690153 351621175 /nfs/dbraw/zinc/62/11/75/351621175.db2.gz CPPKCYUYCJYRKV-NSHDSACASA-N 1 0 292.387 -0.166 10 0 CBAERO CNC(=O)CN1CCC(NC(=O)[C@@]2(C)CCC[NH2+]2)CC1 ZINC000079514162 351693028 /nfs/dbraw/zinc/69/30/28/351693028.db2.gz WXMZFJMVXRDORV-CQSZACIVSA-N 1 0 282.388 -0.545 10 0 CBAERO [NH3+]C1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1 ZINC000088611578 351727164 /nfs/dbraw/zinc/72/71/64/351727164.db2.gz QXLPIDJCHJYKOC-UHFFFAOYSA-N 1 0 270.310 -0.211 10 0 CBAERO CN1C(=O)CC[C@@H]([NH2+]C[C@@H](O)COCc2ccco2)C1=O ZINC000090030476 351736023 /nfs/dbraw/zinc/73/60/23/351736023.db2.gz GPVVZRPOKPMTTC-ZYHUDNBSSA-N 1 0 296.323 -0.106 10 0 CBAERO CN1C(=O)CC[C@@H]([NH2+]C[C@H](O)COCc2ccco2)C1=O ZINC000090030472 351736271 /nfs/dbraw/zinc/73/62/71/351736271.db2.gz GPVVZRPOKPMTTC-CMPLNLGQSA-N 1 0 296.323 -0.106 10 0 CBAERO CN1C(=O)CC[C@H]([NH2+]C[C@@H](O)COCc2ccco2)C1=O ZINC000090030474 351736539 /nfs/dbraw/zinc/73/65/39/351736539.db2.gz GPVVZRPOKPMTTC-PWSUYJOCSA-N 1 0 296.323 -0.106 10 0 CBAERO CN1CCO[C@@H](CNC(=O)C[C@@H]2CCC[NH2+]C2)C1 ZINC000091669227 351746062 /nfs/dbraw/zinc/74/60/62/351746062.db2.gz YJFHFQJTWBALTC-RYUDHWBXSA-N 1 0 255.362 -0.177 10 0 CBAERO CN1CCO[C@@H](C[NH2+][C@@H]2CC(=O)N(C3CC3)C2=O)C1 ZINC000091667849 351746334 /nfs/dbraw/zinc/74/63/34/351746334.db2.gz NSKUMNXUPHULAX-WDEREUQCSA-N 1 0 267.329 -0.804 10 0 CBAERO C[C@@H]1C[NH2+]C[C@H]1C(=O)N1CCN2C(=O)NC[C@@H]2C1 ZINC000091755484 351747152 /nfs/dbraw/zinc/74/71/52/351747152.db2.gz UOEYUNNTGFXBQJ-OPRDCNLKSA-N 1 0 252.318 -0.922 10 0 CBAERO COC[C@H](C)C(=O)N1CCN(C(=O)C[NH+](C)C)CC1 ZINC000103430100 351786891 /nfs/dbraw/zinc/78/68/91/351786891.db2.gz YYOTURRBHLZTGS-NSHDSACASA-N 1 0 271.361 -0.499 10 0 CBAERO C[C@@H](O)C[N@@H+]1CCN(Cc2nncn2C)C[C@@H]1C ZINC000105824707 351791770 /nfs/dbraw/zinc/79/17/70/351791770.db2.gz DUYKFZZUCCZLOA-WDEREUQCSA-N 1 0 253.350 -0.298 10 0 CBAERO C[NH+](C)C1CCN(C[C@H](O)CN2CCCC2=O)CC1 ZINC000111683600 351804820 /nfs/dbraw/zinc/80/48/20/351804820.db2.gz YSVMYYFDZBABKA-ZDUSSCGKSA-N 1 0 269.389 -0.004 10 0 CBAERO COC(=O)[C@H](C)C[N@H+](C)C[C@H](O)CN1CCCC1=O ZINC000111684031 351805063 /nfs/dbraw/zinc/80/50/63/351805063.db2.gz ZLQVZEHOPIHRJH-MNOVXSKESA-N 1 0 272.345 -0.289 10 0 CBAERO C[C@@H]1C[NH2+]C[C@H]1C(=O)N[C@]1(C)CCS(=O)(=O)C1 ZINC000111264937 351801553 /nfs/dbraw/zinc/80/15/53/351801553.db2.gz DHDRPAOJCKRGMX-FXPVBKGRSA-N 1 0 260.359 -0.465 10 0 CBAERO COC(=O)[C@@H](NC(=O)COCC[NH3+])c1ccccc1 ZINC000093232131 351757674 /nfs/dbraw/zinc/75/76/74/351757674.db2.gz QZHRGGWTLJJQFB-LBPRGKRZSA-N 1 0 266.297 -0.008 10 0 CBAERO Cc1c(CN(C)CC(=O)N2CC[NH2+]CC2)cnn1C ZINC000093651336 351761273 /nfs/dbraw/zinc/76/12/73/351761273.db2.gz MJMKZSKIVLGNNR-UHFFFAOYSA-N 1 0 265.361 -0.408 10 0 CBAERO [NH3+]C[C@H]1CCCN(S(=O)(=O)c2ncccn2)C1 ZINC000095072527 351767424 /nfs/dbraw/zinc/76/74/24/351767424.db2.gz YAXIUOOBEMWYKM-SECBINFHSA-N 1 0 256.331 -0.164 10 0 CBAERO COC(=O)CCNC(=O)C[N@@H+]1CC[C@H](c2cnn(C)c2)C1 ZINC000116321361 351821281 /nfs/dbraw/zinc/82/12/81/351821281.db2.gz PIMNSRHBHOHDPF-NSHDSACASA-N 1 0 294.355 -0.111 10 0 CBAERO CCOCCOCC(=O)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000116790698 351822394 /nfs/dbraw/zinc/82/23/94/351822394.db2.gz BLRTUJBUIPXYOJ-LBPRGKRZSA-N 1 0 274.361 -0.172 10 0 CBAERO CN1CC[C@@H](C(=O)N2CCO[C@@H](C[NH+](C)C)C2)CC1=O ZINC000116791656 351822627 /nfs/dbraw/zinc/82/26/27/351822627.db2.gz DHEQAKPSXPFMCI-NEPJUHHUSA-N 1 0 283.372 -0.356 10 0 CBAERO CN1CC[C@H](C(=O)N2CCO[C@@H](C[NH+](C)C)C2)CC1=O ZINC000116791654 351822646 /nfs/dbraw/zinc/82/26/46/351822646.db2.gz DHEQAKPSXPFMCI-RYUDHWBXSA-N 1 0 283.372 -0.356 10 0 CBAERO Cn1ccc(C(=O)N2CCO[C@@H](C[NH+](C)C)C2)cc1=O ZINC000116793529 351822701 /nfs/dbraw/zinc/82/27/01/351822701.db2.gz ZONBDNXJTDCTSG-LBPRGKRZSA-N 1 0 279.340 -0.212 10 0 CBAERO COCCCS(=O)(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000116900637 351824142 /nfs/dbraw/zinc/82/41/42/351824142.db2.gz KMZITNCBSKUCRG-LLVKDONJSA-N 1 0 280.390 -0.385 10 0 CBAERO CC(C)N(C)S(=O)(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000116900442 351824442 /nfs/dbraw/zinc/82/44/42/351824442.db2.gz QPFVJJKHODUKJO-LLVKDONJSA-N 1 0 279.406 -0.166 10 0 CBAERO CCOCCNC(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000117029820 351825075 /nfs/dbraw/zinc/82/50/75/351825075.db2.gz WXDYZKLWXXZOIZ-LLVKDONJSA-N 1 0 259.350 -0.005 10 0 CBAERO C[NH+](C)C[C@H]1CN(C(=O)NCC2(C)COC2)CCO1 ZINC000117050337 351825111 /nfs/dbraw/zinc/82/51/11/351825111.db2.gz ZCMSPFRXFDQVHC-NSHDSACASA-N 1 0 271.361 -0.005 10 0 CBAERO CC[C@H]1CN(C(=O)CCNC(N)=O)CC[N@@H+]1CCOC ZINC000117426133 351826243 /nfs/dbraw/zinc/82/62/43/351826243.db2.gz PVTBYRRJOIWYQM-NSHDSACASA-N 1 0 286.376 -0.386 10 0 CBAERO CC[N@@H+]1CCC[C@@H](NC(=O)C(=O)Nc2ccn(C)n2)C1 ZINC000122190673 187020349 /nfs/dbraw/zinc/02/03/49/187020349.db2.gz XJRFBRHLMIKOOZ-SNVBAGLBSA-N 1 0 279.344 -0.041 10 0 CBAERO C[C@@H](O)C[NH+]1CCC(CN(C)S(N)(=O)=O)CC1 ZINC000112712148 351810590 /nfs/dbraw/zinc/81/05/90/351810590.db2.gz QOSPSICWMPBJPQ-SECBINFHSA-N 1 0 265.379 -0.786 10 0 CBAERO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)Cn1cnnn1 ZINC000113226554 351813029 /nfs/dbraw/zinc/81/30/29/351813029.db2.gz XWGHROMKYWPJPA-NXEZZACHSA-N 1 0 250.306 -0.632 10 0 CBAERO COC[C@@H]([NH3+])C(=O)NCCC(=O)N1CCCCC1 ZINC000124144444 187123757 /nfs/dbraw/zinc/12/37/57/187123757.db2.gz IYTPWPVZMARGRO-SNVBAGLBSA-N 1 0 257.334 -0.521 10 0 CBAERO CCN1CCN(CC(=O)N2CCCC[C@H]2C[NH3+])C(=O)C1=O ZINC000131093346 351882522 /nfs/dbraw/zinc/88/25/22/351882522.db2.gz DCRLWENYRUXRLZ-NSHDSACASA-N 1 0 296.371 -0.983 10 0 CBAERO CC(C)[N@H+](C)CC(=O)NC[C@H](O)CN1CCOCC1 ZINC000128062509 351865502 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CC(C)(C)[C@@H](O)Cn1cc(CC[C@@H](O)C[NH3+])nn1 ZINC000641210906 357679449 /nfs/dbraw/zinc/67/94/49/357679449.db2.gz JIPXZAMKSQCNPY-MNOVXSKESA-N 1 0 256.350 -0.063 10 0 CBAERO C[C@@H]1CN(C(=O)[C@H]2CCCCN2S(C)(=O)=O)C[C@@H]1[NH3+] ZINC000643600361 357792529 /nfs/dbraw/zinc/79/25/29/357792529.db2.gz MPBZFBJCGRRAJW-OUAUKWLOSA-N 1 0 289.401 -0.394 10 0 CBAERO COC[C@]1(C(=O)N2CCN(C(C)=O)CC2)CCC[NH2+]1 ZINC000643613614 357792812 /nfs/dbraw/zinc/79/28/12/357792812.db2.gz BAIVDNNYUKVUKX-ZDUSSCGKSA-N 1 0 269.345 -0.554 10 0 CBAERO CCNC(=O)[C@H](C)NC(=O)[C@]1(COC)CCC[NH2+]1 ZINC000643621837 357794075 /nfs/dbraw/zinc/79/40/75/357794075.db2.gz BTEWXIOOEHVKRT-JOYOIKCWSA-N 1 0 257.334 -0.604 10 0 CBAERO O=C(NCCCOC[C@H]1CCCO1)[C@H]1C[NH2+]CCOC1 ZINC000643622857 357794734 /nfs/dbraw/zinc/79/47/34/357794734.db2.gz ISNYHLUCTOVONL-QWHCGFSZSA-N 1 0 286.372 -0.076 10 0 CBAERO COC[C@]1(C(=O)N(C)CC(=O)NC2CC2)CCC[NH2+]1 ZINC000643622104 357795196 /nfs/dbraw/zinc/79/51/96/357795196.db2.gz 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C[C@@H]1[C@@H]([NH3+])CCN1C(=O)[C@H]1CCCCN1S(C)(=O)=O ZINC000643590601 357790959 /nfs/dbraw/zinc/79/09/59/357790959.db2.gz ZNVFGEXYWLNLRT-OUAUKWLOSA-N 1 0 289.401 -0.251 10 0 CBAERO C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NC[C@@]2(O)CCOC2)C1 ZINC000341657114 216053416 /nfs/dbraw/zinc/05/34/16/216053416.db2.gz YWPMXKKTBUFPQF-WZRBSPASSA-N 1 0 271.361 -0.080 10 0 CBAERO C[C@H]1OCCN[C@@H]1C(=O)N(C)C1CC[NH+](C)CC1 ZINC000262228929 291209442 /nfs/dbraw/zinc/20/94/42/291209442.db2.gz KBYBLFKQYBXDDT-PWSUYJOCSA-N 1 0 255.362 -0.084 10 0 CBAERO CC[N@@H+]1CCC[C@H]1CN(C)Cc1nc(N)nc(N)n1 ZINC000177696130 189063881 /nfs/dbraw/zinc/06/38/81/189063881.db2.gz FACIZPIZWCNIGA-VIFPVBQESA-N 1 0 265.365 -0.048 10 0 CBAERO Cn1ccc(NC(=O)C(=O)N2CC[N@@H+]3CCC[C@H]3C2)n1 ZINC000177691297 189064043 /nfs/dbraw/zinc/06/40/43/189064043.db2.gz NKCCUHBZXLJZSO-JTQLQIEISA-N 1 0 277.328 -0.335 10 0 CBAERO CC[C@H](C)[C@H](NC(=O)CN1C[C@H](C)[C@H]([NH3+])C1)C(=O)OC ZINC000300167546 200885940 /nfs/dbraw/zinc/88/59/40/200885940.db2.gz 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263.363 -0.829 10 0 CBAERO [NH3+][C@@H]1CS(=O)(=O)C[C@@H]1N1CCN(C2CCCC2)CC1 ZINC000054493765 527375694 /nfs/dbraw/zinc/37/56/94/527375694.db2.gz IZHYNNVYIDYEIY-OLZOCXBDSA-N 1 0 287.429 -0.329 10 0 CBAERO [NH3+][C@H]1CCCN(C(=O)CCn2nc3ccccn3c2=O)C1 ZINC000157761331 527397223 /nfs/dbraw/zinc/39/72/23/527397223.db2.gz YYROAWSDSMNAKP-NSHDSACASA-N 1 0 289.339 -0.164 10 0 CBAERO Cn1ccnc1CNS(=O)(=O)C1CC[NH2+]CC1 ZINC000069051283 527434922 /nfs/dbraw/zinc/43/49/22/527434922.db2.gz LDUURHPSOWXOJF-UHFFFAOYSA-N 1 0 258.347 -0.409 10 0 CBAERO CN1CC(=O)N(CC(=O)N2CC[C@H]([NH3+])C(C)(C)C2)C1=O ZINC000262067860 536329381 /nfs/dbraw/zinc/32/93/81/536329381.db2.gz SEVWCNREPOCGCX-VIFPVBQESA-N 1 0 282.344 -0.534 10 0 CBAERO C[NH2+][C@H](C)CNS(=O)(=O)c1cc(C)cnc1N ZINC000261707756 536402703 /nfs/dbraw/zinc/40/27/03/536402703.db2.gz JRMPKLMMCDUZQH-MRVPVSSYSA-N 1 0 258.347 -0.142 10 0 CBAERO CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] ZINC000002384771 574411823 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10 0 CBAERO CC[N@@H+]1CCC[C@H]1CN(C)Cn1ncn(C)c1=O ZINC000133397270 582124483 /nfs/dbraw/zinc/12/44/83/582124483.db2.gz NIXQJYMFCWATJP-NSHDSACASA-N 1 0 253.350 -0.045 10 0 CBAERO [NH3+][C@H](CS(=O)(=O)N1CCOCC1)c1cccnc1 ZINC000757152369 582305137 /nfs/dbraw/zinc/30/51/37/582305137.db2.gz KPRJHLPKOVHAHP-LLVKDONJSA-N 1 0 271.342 -0.257 10 0 CBAERO [NH3+][C@@H](CS(=O)(=O)N1CCOCC1)[C@H]1CCCOC1 ZINC000757150881 582305150 /nfs/dbraw/zinc/30/51/50/582305150.db2.gz JHXRHYBMMBLIGG-QWRGUYRKSA-N 1 0 278.374 -0.598 10 0 CBAERO NS(=O)(=O)C[C@H]1OCC[C@@]12C[NH+]1CCC2CC1 ZINC000757207854 582305266 /nfs/dbraw/zinc/30/52/66/582305266.db2.gz FCWKIKXWXYOWMW-MNOVXSKESA-N 1 0 260.359 -0.224 10 0 CBAERO C[NH+]1CCC2(CC(=O)O[C@H]2CS(N)(=O)=O)CC1 ZINC000757224208 582305331 /nfs/dbraw/zinc/30/53/31/582305331.db2.gz OKABLCGUCSHCIY-QMMMGPOBSA-N 1 0 262.331 -0.698 10 0 CBAERO Cc1n[nH]nc1NC(=O)[C@@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC000898745434 584741355 /nfs/dbraw/zinc/74/13/55/584741355.db2.gz RTHRQFOAEVSPAH-IUCAKERBSA-N 1 0 251.290 -0.085 10 0 CBAERO CC[C@@H]1CN(C(=O)[C@H](O)C(C)(C)O)CC[N@@H+]1C[C@H](C)O ZINC000900866344 584830741 /nfs/dbraw/zinc/83/07/41/584830741.db2.gz FFHQAARUPHMEEK-TUAOUCFPSA-N 1 0 288.388 -0.578 10 0 CBAERO CC[C@@H]1CN(C(=O)[C@@H](O)C(C)(C)O)CC[N@@H+]1C[C@@H](C)O ZINC000900866342 584830820 /nfs/dbraw/zinc/83/08/20/584830820.db2.gz FFHQAARUPHMEEK-IJLUTSLNSA-N 1 0 288.388 -0.578 10 0 CBAERO CCNC(=O)CN(CC)C(=O)[C@H]1CO[C@@H](C[NH3+])C1 ZINC000713824989 656213128 /nfs/dbraw/zinc/21/31/28/656213128.db2.gz BZXZXKXPBIRZKZ-NXEZZACHSA-N 1 0 257.334 -0.665 10 0 CBAERO C[C@H](C[NH+]1CCCCC1)NC(=O)[C@H](N)CC(N)=O ZINC000037626574 656003245 /nfs/dbraw/zinc/00/32/45/656003245.db2.gz NEBWGOBIIYQCBG-NXEZZACHSA-N 1 0 256.350 -0.820 10 0 CBAERO O=C(CNC(=O)[C@H]1C[C@@H](O)C[NH2+]1)NCc1ccccc1 ZINC000037908807 656004405 /nfs/dbraw/zinc/00/44/05/656004405.db2.gz QBZJSPYBMZDJCJ-VXGBXAGGSA-N 1 0 277.324 -0.858 10 0 CBAERO Cc1cc(C)n(CCNC[C@@]2(O)CCC[NH2+]C2)c(=O)n1 ZINC000072435889 656041959 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ZINC000123031584 656066468 /nfs/dbraw/zinc/06/64/68/656066468.db2.gz KQQHMYNOLUFBAX-UHFFFAOYSA-N 1 0 253.306 -0.626 10 0 CBAERO C[C@H]1CN(C(=O)Cn2cc(C[NH3+])nn2)CC(C)(C)O1 ZINC000123120190 656066986 /nfs/dbraw/zinc/06/69/86/656066986.db2.gz BACPRVMOXWKAHM-VIFPVBQESA-N 1 0 267.333 -0.237 10 0 CBAERO CC(=O)OC1CC[NH+](C[C@@H](O)CN2CCCC2=O)CC1 ZINC000153482552 656072210 /nfs/dbraw/zinc/07/22/10/656072210.db2.gz NBTKSNGNQCIGJS-GFCCVEGCSA-N 1 0 284.356 -0.003 10 0 CBAERO CC(C)[C@@H]1C(=O)NCCN1C(=O)[C@H]1CCC[NH2+]C1 ZINC000158448165 656076910 /nfs/dbraw/zinc/07/69/10/656076910.db2.gz ROPUBIUZZWAJSG-WDEREUQCSA-N 1 0 253.346 -0.031 10 0 CBAERO C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC[NH3+] ZINC000158672747 656076933 /nfs/dbraw/zinc/07/69/33/656076933.db2.gz FRGPFHGRBKCGAG-QMMMGPOBSA-N 1 0 296.352 -0.812 10 0 CBAERO CCN1CCO[C@H](C[NH2+][C@@H]2CCCNC(=O)C2)C1 ZINC000165948746 656080821 /nfs/dbraw/zinc/08/08/21/656080821.db2.gz LOEIXCOKNSDEMJ-VXGBXAGGSA-N 1 0 255.362 -0.035 10 0 CBAERO COC[C@H]([NH3+])C(=O)Nc1cccc(-n2cnnn2)c1 ZINC000167776040 656081414 /nfs/dbraw/zinc/08/14/14/656081414.db2.gz BKMCMFCPXDTURZ-JTQLQIEISA-N 1 0 262.273 -0.426 10 0 CBAERO CNC(=O)[C@H]([NH2+]CC(=O)N1CCO[C@@H](C)C1)C(C)C ZINC000183675801 656093136 /nfs/dbraw/zinc/09/31/36/656093136.db2.gz XZLNJVXHQUPOSJ-CMPLNLGQSA-N 1 0 271.361 -0.406 10 0 CBAERO CNC(=O)[C@H]([NH2+]CC(=O)N1CCO[C@H](C)C1)C(C)C ZINC000183675786 656093373 /nfs/dbraw/zinc/09/33/73/656093373.db2.gz XZLNJVXHQUPOSJ-ZYHUDNBSSA-N 1 0 271.361 -0.406 10 0 CBAERO Cn1nccc1CCNC(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000185017955 656094118 /nfs/dbraw/zinc/09/41/18/656094118.db2.gz ZKKYZGOMLHALCQ-CYBMUJFWSA-N 1 0 295.387 -0.065 10 0 CBAERO CO[C@H]1CC(=O)N(CN2CC[N@@H+]3CCC[C@@H]3C2)C1 ZINC000189146798 656097685 /nfs/dbraw/zinc/09/76/85/656097685.db2.gz ISKYEEVGVPLJQU-NEPJUHHUSA-N 1 0 253.346 -0.029 10 0 CBAERO C[C@@H]1[NH2+]CCC[C@H]1NC(=O)CN1CCCS1(=O)=O ZINC000193558105 656101807 /nfs/dbraw/zinc/10/18/07/656101807.db2.gz CKLVHDHLHGOHQI-VHSXEESVSA-N 1 0 275.374 -0.721 10 0 CBAERO O=C(NC[C@H](O)CN1CCOCC1)OCC(F)(F)F ZINC000193697881 656102205 /nfs/dbraw/zinc/10/22/05/656102205.db2.gz WTZPZWVIVAYTMB-QMMMGPOBSA-N 1 0 286.250 -0.032 10 0 CBAERO CN(C)C(=O)COCC(=O)N[C@H]1C[NH+]2CCC1CC2 ZINC000222553978 656104763 /nfs/dbraw/zinc/10/47/63/656104763.db2.gz GKEKYFPWBQYYDS-NSHDSACASA-N 1 0 269.345 -0.698 10 0 CBAERO C[NH+](C)CCNC(=O)c1ccc(-n2cnnc2)nc1 ZINC000223055912 656104998 /nfs/dbraw/zinc/10/49/98/656104998.db2.gz IAAPXLGTUGQKIT-UHFFFAOYSA-N 1 0 260.301 -0.046 10 0 CBAERO CC[C@@H](C)[C@@H]([NH3+])C(=O)NCCS(=O)(=O)CC ZINC000226334336 656106401 /nfs/dbraw/zinc/10/64/01/656106401.db2.gz KVQGWMNOSXPTNN-RKDXNWHRSA-N 1 0 250.364 -0.089 10 0 CBAERO CCNS(=O)(=O)CCNC(=O)[C@H]1CCC[C@@H]1C[NH3+] ZINC000227426762 656108081 /nfs/dbraw/zinc/10/80/81/656108081.db2.gz OIQKKVZRWOWWGV-ZJUUUORDSA-N 1 0 277.390 -0.583 10 0 CBAERO COC(=O)[C@@H]1C[N@@H+]([C@@H]2CC(=O)N(C)C2=O)C[C@@H]1C ZINC000228215109 656109763 /nfs/dbraw/zinc/10/97/63/656109763.db2.gz RDEFJLJQDXYHPA-DJLDLDEBSA-N 1 0 254.286 -0.515 10 0 CBAERO CC1(C)CCC[NH2+][C@H]1C(=O)N1CCO[C@H](CO)C1 ZINC000232921059 656114265 /nfs/dbraw/zinc/11/42/65/656114265.db2.gz IZTJOGMAANLNHS-QWRGUYRKSA-N 1 0 256.346 -0.016 10 0 CBAERO O=C(C[C@H]1COCC[NH2+]1)NC[C@H](O)C(F)(F)F ZINC000236530684 656115205 /nfs/dbraw/zinc/11/52/05/656115205.db2.gz RWFYENBMPYVEDJ-BQBZGAKWSA-N 1 0 256.224 -0.596 10 0 CBAERO CC[C@H](C)[C@@H]([NH3+])C(=O)NCCCNS(=O)(=O)CC ZINC000237065603 656115766 /nfs/dbraw/zinc/11/57/66/656115766.db2.gz MIHPIGIOVMJMMR-VHSXEESVSA-N 1 0 279.406 -0.195 10 0 CBAERO COCC[NH2+]CC(=O)NC[C@@H](O)Cc1ccccc1 ZINC000237191547 656116199 /nfs/dbraw/zinc/11/61/99/656116199.db2.gz RTOLVYAQZDYADK-ZDUSSCGKSA-N 1 0 266.341 -0.058 10 0 CBAERO C[C@H](CNC(=O)[C@H]1CC[C@@H]([NH3+])C1)N1CCOCC1 ZINC000237467073 656116581 /nfs/dbraw/zinc/11/65/81/656116581.db2.gz FKIIPQGNPFLLIS-GRYCIOLGSA-N 1 0 255.362 -0.049 10 0 CBAERO CC1(C)C[C@H]([NH2+][C@@H]2CS(=O)(=O)C[C@H]2O)CCO1 ZINC000251105673 656122328 /nfs/dbraw/zinc/12/23/28/656122328.db2.gz BIALMVJXCOQQAR-OPRDCNLKSA-N 1 0 263.359 -0.309 10 0 CBAERO Cc1c(S(=O)(=O)NC[C@H]2CC[NH2+]C2)cnn1C ZINC000261540900 656124629 /nfs/dbraw/zinc/12/46/29/656124629.db2.gz ANQOZBSYNBSFBK-VIFPVBQESA-N 1 0 258.347 -0.384 10 0 CBAERO CS(=O)(=O)N1CCN(C(=O)CC[C@H]2CCC[NH2+]2)CC1 ZINC000261573492 656124762 /nfs/dbraw/zinc/12/47/62/656124762.db2.gz ARIGRGXSLAHOQR-LLVKDONJSA-N 1 0 289.401 -0.378 10 0 CBAERO C[NH2+][C@@H](C)CNC(=O)CN(C)C(=O)[C@@H](C)n1cccn1 ZINC000261648586 656125170 /nfs/dbraw/zinc/12/51/70/656125170.db2.gz DXJHHEIGVICPRO-WDEREUQCSA-N 1 0 281.360 -0.373 10 0 CBAERO COC(=O)C[C@H](NC(=O)CC[C@H]1CC[NH2+]C1)C(=O)OC ZINC000261697486 656125619 /nfs/dbraw/zinc/12/56/19/656125619.db2.gz CJWIHBHXOHYYLX-UWVGGRQHSA-N 1 0 286.328 -0.403 10 0 CBAERO C[NH2+][C@@H](C)CNS(=O)(=O)c1cnn([C@H]2CCOC2)c1 ZINC000261735197 656126027 /nfs/dbraw/zinc/12/60/27/656126027.db2.gz LXZKDCFPMHKMMG-UWVGGRQHSA-N 1 0 288.373 -0.269 10 0 CBAERO C[NH2+][C@@H](C)CNS(=O)(=O)N1CCC2(CC1)OCCO2 ZINC000261689572 656126033 /nfs/dbraw/zinc/12/60/33/656126033.db2.gz IHEJIDSHXZMVOV-JTQLQIEISA-N 1 0 293.389 -0.732 10 0 CBAERO C[NH2+][C@@H](C)CNS(=O)(=O)c1ccc(C(=O)OC)o1 ZINC000261712419 656126125 /nfs/dbraw/zinc/12/61/25/656126125.db2.gz KBZMYDZPHLJWGS-ZETCQYMHSA-N 1 0 276.314 -0.048 10 0 CBAERO C[C@@H](CNC(=O)[C@@H]([NH3+])C1CCOCC1)N1CCOCC1 ZINC000261716112 656126134 /nfs/dbraw/zinc/12/61/34/656126134.db2.gz JAEGKGJWYUTIGM-AAEUAGOBSA-N 1 0 285.388 -0.423 10 0 CBAERO C[NH2+][C@H](C)CNS(=O)(=O)c1cnc2n1CCC2 ZINC000261706886 656126164 /nfs/dbraw/zinc/12/61/64/656126164.db2.gz PEJMMSVIVVEBIH-MRVPVSSYSA-N 1 0 258.347 -0.285 10 0 CBAERO C[NH2+][C@@H](C)CNC(=O)CSCC(=O)N1CCOCC1 ZINC000261747170 656126541 /nfs/dbraw/zinc/12/65/41/656126541.db2.gz NANREPQTEHKVIY-JTQLQIEISA-N 1 0 289.401 -0.698 10 0 CBAERO C[NH2+]C[C@@H]1CCCN(C(=O)[C@H]2NCCO[C@@H]2C)C1 ZINC000261911032 656127204 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C[NH2+][C@@H](C)CNC(=O)CNC(=O)COc1ccccc1 ZINC000261776384 656126512 /nfs/dbraw/zinc/12/65/12/656126512.db2.gz PQGBOSRWPRRQCH-NSHDSACASA-N 1 0 279.340 -0.094 10 0 CBAERO C[NH2+][C@H](C)CNC(=O)c1cccc(CS(N)(=O)=O)c1 ZINC000261833404 656126659 /nfs/dbraw/zinc/12/66/59/656126659.db2.gz VNUNTMJYKYCJCZ-SECBINFHSA-N 1 0 285.369 -0.187 10 0 CBAERO COc1ncc(NC(=O)C[C@@H](C)[NH3+])cc1C(N)=O ZINC000261853917 656126906 /nfs/dbraw/zinc/12/69/06/656126906.db2.gz NINALOOWNCSFPD-ZCFIWIBFSA-N 1 0 252.274 -0.135 10 0 CBAERO CNS(=O)(=O)c1cccc(C(=O)NC[C@H](C)[NH2+]C)c1 ZINC000261839694 656126916 /nfs/dbraw/zinc/12/69/16/656126916.db2.gz WEBCPWUSZLEYRM-VIFPVBQESA-N 1 0 285.369 -0.068 10 0 CBAERO C[NH2+][C@H](C)CNC(=O)c1ccnc(-n2cncn2)c1 ZINC000261844039 656127241 /nfs/dbraw/zinc/12/72/41/656127241.db2.gz WRJZQDAFKVPHPI-SECBINFHSA-N 1 0 260.301 0.000 10 0 CBAERO C[C@H](C(=O)N(C)C)S(=O)(=O)N[C@H]1CCC[C@H]1C[NH3+] ZINC000261971500 656127528 /nfs/dbraw/zinc/12/75/28/656127528.db2.gz BLNFPLLBIQTWJG-UTLUCORTSA-N 1 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O=S1(=O)C[C@@H](O)[C@H]([NH2+][C@@H]2CO[C@H](C3CC3)C2)C1 ZINC000700616638 656176527 /nfs/dbraw/zinc/17/65/27/656176527.db2.gz SJBYTYBXGIFDSK-ZDCRXTMVSA-N 1 0 261.343 -0.699 10 0 CBAERO CCCS(=O)(=O)N1CCC[C@H]1C(=O)N(C)C[C@@H](C)[NH3+] ZINC000700902359 656177488 /nfs/dbraw/zinc/17/74/88/656177488.db2.gz CEXBHZPMSMJPTM-MNOVXSKESA-N 1 0 291.417 -0.004 10 0 CBAERO [NH3+]C[C@]1(CO)COCCN1CCOC1CCOCC1 ZINC000701346681 656178775 /nfs/dbraw/zinc/17/87/75/656178775.db2.gz DPXZDEYKWOLNIF-ZDUSSCGKSA-N 1 0 274.361 -0.796 10 0 CBAERO CO[C@@H]1C[NH2+][C@@](C)(C(=O)NC[C@H](O)C(F)(F)F)C1 ZINC000701553758 656179139 /nfs/dbraw/zinc/17/91/39/656179139.db2.gz HQQAVSZQJYUIPB-ACLDMZEESA-N 1 0 270.251 -0.207 10 0 CBAERO C[N@@H+]1C[C@@H]2CN(Cc3noc(CN)n3)C[C@]2(C)C1 ZINC000702335547 656180322 /nfs/dbraw/zinc/18/03/22/656180322.db2.gz AARCWMFPISQHKJ-SKDRFNHKSA-N 1 0 251.334 -0.088 10 0 CBAERO CC[C@@H]1OCC[C@@H]1C(=O)NC[C@@]1(O)CC[N@H+](C)C1 ZINC000702653075 656181974 /nfs/dbraw/zinc/18/19/74/656181974.db2.gz DCSHGVWRDYYOSJ-GVXVVHGQSA-N 1 0 256.346 -0.016 10 0 CBAERO [NH3+]C1CC(C(=O)N2CC[C@H]3CC[C@@H](C2)S3(=O)=O)C1 ZINC000708840014 656194829 /nfs/dbraw/zinc/19/48/29/656194829.db2.gz SGNUYLFZHGIXSA-LXKPXOPUSA-N 1 0 272.370 -0.098 10 0 CBAERO C[C@H]1CN(CCN2CCCS2(=O)=O)C[C@H]1C[NH3+] ZINC000708875261 656195186 /nfs/dbraw/zinc/19/51/86/656195186.db2.gz AGOFEWMAZVGAGW-WDEREUQCSA-N 1 0 261.391 -0.452 10 0 CBAERO [NH3+]C1CC(C(=O)N[C@H]2CCN(C3CCC3)C2=O)C1 ZINC000709020346 656195263 /nfs/dbraw/zinc/19/52/63/656195263.db2.gz ZAJGAMXDUWQRBM-AMUVOQDHSA-N 1 0 251.330 -0.007 10 0 CBAERO C[C@H]1CN(CCN2CCCS2(=O)=O)C[C@@H]1C[NH3+] ZINC000708875260 656195345 /nfs/dbraw/zinc/19/53/45/656195345.db2.gz AGOFEWMAZVGAGW-QWRGUYRKSA-N 1 0 261.391 -0.452 10 0 CBAERO COC[C@H](C)OC[C@H](O)CN1C[C@H](OC)C[C@]1(C)C[NH3+] ZINC000708940034 656195420 /nfs/dbraw/zinc/19/54/20/656195420.db2.gz RCGRVTWRWUREQP-REWJHTLYSA-N 1 0 290.404 -0.163 10 0 CBAERO COC[C@]1(C(=O)NCCn2cc(C)cn2)C[NH2+]CCO1 ZINC000710714044 656199846 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COCCN(CCOC)C(=O)[C@H]1CO[C@H](C[NH3+])C1 ZINC000713892805 656212946 /nfs/dbraw/zinc/21/29/46/656212946.db2.gz IRSNSNPVUHYJGM-MNOVXSKESA-N 1 0 260.334 -0.528 10 0 CBAERO CN(CC(=O)NC1CC1)C(=O)[C@H]1CO[C@H](C[NH3+])C1 ZINC000713765331 656213101 /nfs/dbraw/zinc/21/31/01/656213101.db2.gz BMIRXHWGGVQGPJ-SCZZXKLOSA-N 1 0 255.318 -0.913 10 0 CBAERO CC(C)C(=O)N1CCN(C(=O)[C@@H]2CO[C@H](C[NH3+])C2)CC1 ZINC000713892071 656213068 /nfs/dbraw/zinc/21/30/68/656213068.db2.gz ASYPZSFFEDWWDU-RYUDHWBXSA-N 1 0 283.372 -0.323 10 0 CBAERO CN(CC(=O)NC(C)(C)C)C(=O)[C@@H]1CO[C@@H](C[NH3+])C1 ZINC000713820204 656213073 /nfs/dbraw/zinc/21/30/73/656213073.db2.gz GAFOBCKCBPLPEY-VHSXEESVSA-N 1 0 271.361 -0.277 10 0 CBAERO [NH3+]C[C@@H]1C[C@@H](C(=O)N2CCC[C@@H]2C(=O)NC2CC2)CO1 ZINC000713890868 656213178 /nfs/dbraw/zinc/21/31/78/656213178.db2.gz VRWSKVJDRUUQDR-ADEWGFFLSA-N 1 0 281.356 -0.380 10 0 CBAERO C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)[C@@H]1CO[C@@H](C[NH3+])C1 ZINC000713781670 656213454 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C[N@@H+]1C[C@@H](O)C[C@@]1(C)C(=O)N1CC(NC(=O)C2CC2)C1 ZINC000907521942 656519447 /nfs/dbraw/zinc/51/94/47/656519447.db2.gz IINFNIKSAUREAI-FZMZJTMJSA-N 1 0 281.356 -0.822 10 0 CBAERO C[C@H]1CC[C@@H](CNC(=O)CCNC(=O)CO)[N@@H+]1C ZINC000907858277 656600046 /nfs/dbraw/zinc/60/00/46/656600046.db2.gz CUXPDEOCAQMMCB-UWVGGRQHSA-N 1 0 257.334 -0.916 10 0 CBAERO C[N@@H+]1CCC[C@@H]1C(=O)N[C@@H]1C[C@@H](O)[C@@H]1n1cccn1 ZINC000909170855 656789315 /nfs/dbraw/zinc/78/93/15/656789315.db2.gz WKBWSGCIIOLTPG-DDHJBXDOSA-N 1 0 264.329 -0.232 10 0 CBAERO C[C@@H]1CN(C)C[C@@H](C(=O)N(C)CC[N@H+](C)CCO)O1 ZINC000912598766 657287542 /nfs/dbraw/zinc/28/75/42/657287542.db2.gz GCTFLHBVLUOSQH-NEPJUHHUSA-N 1 0 273.377 -0.912 10 0 CBAERO CC1(C)CC(=O)NCCN1C(=O)[C@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC000913060930 657374896 /nfs/dbraw/zinc/37/48/96/657374896.db2.gz QJTQXCXNVUPIFY-NWDGAFQWSA-N 1 0 295.383 -0.023 10 0 CBAERO C[C@H](O)[C@@H](O)C[N@@H+]1CCCN(Cc2cnn(C)c2)CC1 ZINC000929569898 659142983 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[NH3+][C@@H]1CCCC[C@@H]1C(=O)N1CCN(CCO)CC1 ZINC000055087243 527342834 /nfs/dbraw/zinc/34/28/34/527342834.db2.gz WWYAIKDUDCXLOK-NWDGAFQWSA-N 1 0 255.362 -0.360 10 0 CBAERO Cn1ccn(CC[NH2+]C[C@@H]2CCOC2)c(=O)c1=O ZINC000061797449 527411861 /nfs/dbraw/zinc/41/18/61/527411861.db2.gz VETALAMBNYHWLW-JTQLQIEISA-N 1 0 253.302 -0.827 10 0 CBAERO O[C@@H](C[NH2+]C[C@H]1CCCCO1)CN1CCOCC1 ZINC000049899989 527653338 /nfs/dbraw/zinc/65/33/38/527653338.db2.gz JRPDQCLZJJTAKN-QWHCGFSZSA-N 1 0 258.362 -0.162 10 0 CBAERO C[NH2+][C@H](C)CNS(=O)(=O)c1ccc(C)c(C(N)=O)c1 ZINC000261572682 536403433 /nfs/dbraw/zinc/40/34/33/536403433.db2.gz UFKYYINDXNZINK-SECBINFHSA-N 1 0 285.369 -0.020 10 0 CBAERO C[NH2+][C@H](C)CNS(=O)(=O)c1cnn([C@H]2CCOC2)c1 ZINC000261735201 536404104 /nfs/dbraw/zinc/40/41/04/536404104.db2.gz LXZKDCFPMHKMMG-ZJUUUORDSA-N 1 0 288.373 -0.269 10 0 CBAERO O=C([O-])C1(N2CC[NH2+]CC2)CC[NH+](C2CC2)CC1 ZINC000385176039 570261294 /nfs/dbraw/zinc/26/12/94/570261294.db2.gz IKKOCOYTMCOWNF-UHFFFAOYSA-N 1 0 253.346 -0.027 10 0 CBAERO CC(C)[C@](O)(C(=O)OCC1=CC[N@@H+]2CC[C@H](O)[C@H]12)[C@@H](C)O ZINC000001575701 560182512 /nfs/dbraw/zinc/18/25/12/560182512.db2.gz SFVVQRJOGUKCEG-GVUJHPQVSA-N 1 0 299.367 -0.327 10 0 in-vitro CBAERO CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000034018736 571748822 /nfs/dbraw/zinc/74/88/22/571748822.db2.gz HYXQKVOADYPQEA-XHNCKOQMSA-N 1 0 287.364 -0.808 10 0 endogenous,in-vitro CBAERO CSCC[C@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C(=O)[O-] ZINC000003647711 574412000 /nfs/dbraw/zinc/41/20/00/574412000.db2.gz QNAISRNXSIMUNW-IUCAKERBSA-N 1 0 277.390 -0.235 10 0 endogenous,in-vitro CBAERO COCc1nn(CN2CC[C@H]([NH+](C)C)C2)c(=O)o1 ZINC000119653793 582117614 /nfs/dbraw/zinc/11/76/14/582117614.db2.gz OWGCCCRPCRBOSD-VIFPVBQESA-N 1 0 256.306 -0.424 10 0 CBAERO CC[NH+](CC)CCNC(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000124883693 582120179 /nfs/dbraw/zinc/12/01/79/582120179.db2.gz MKKKBUWADYNFFB-LLVKDONJSA-N 1 0 291.417 -0.779 10 0 CBAERO 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299.415 -0.332 10 0 CBAERO O=C(CN1CCNC(=O)C1)N1CC[N@@H+]2CCCC[C@@H]2C1 ZINC000900412624 584803660 /nfs/dbraw/zinc/80/36/60/584803660.db2.gz VAYWUBPSFJLSES-GFCCVEGCSA-N 1 0 280.372 -0.885 10 0 CBAERO C[N@@H+]1C[C@@H](O)C[C@]1(C)C(=O)N1CCn2ccnc2C1 ZINC000900665450 584820073 /nfs/dbraw/zinc/82/00/73/584820073.db2.gz LRJFCBHXQNHZAH-GXFFZTMASA-N 1 0 264.329 -0.320 10 0 CBAERO COC[C@@H](C)OC[C@@H](O)C[NH2+]C1CC(C(N)=O)C1 ZINC000716775495 656224773 /nfs/dbraw/zinc/22/47/73/656224773.db2.gz SUVPSEWEUHTMBK-SFXRXQKFSA-N 1 0 260.334 -0.748 10 0 CBAERO C[C@H](O)[C@H](O)C[N@@H+]1CCC[C@@H](Cn2cncn2)C1 ZINC000929648030 659156985 /nfs/dbraw/zinc/15/69/85/659156985.db2.gz MANKCEHZZCJFIC-QJPTWQEYSA-N 1 0 254.334 -0.268 10 0 CBAERO CC[C@@H]1C[N@H+](C[C@H](O)[C@@H](C)O)C[C@H]1N1CCOCC1 ZINC000929851995 659183101 /nfs/dbraw/zinc/18/31/01/659183101.db2.gz FJHPUKKHRMIWPO-SYQHCUMBSA-N 1 0 272.389 -0.229 10 0 CBAERO C[C@@H]([NH3+])CC(=O)NCc1cccc(S(N)(=O)=O)c1 ZINC000037650104 656002911 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C[NH+](C)[C@H]1CCN(S(=O)(=O)c2cnc(N)nc2)C1 ZINC000062984565 656033325 /nfs/dbraw/zinc/03/33/25/656033325.db2.gz WKWGMYDRMJPZJI-QMMMGPOBSA-N 1 0 271.346 -0.617 10 0 CBAERO CC[NH+](CC)[C@@H]1CCN(C(=O)[C@@H](N)CC(N)=O)C1 ZINC000062972627 656033344 /nfs/dbraw/zinc/03/33/44/656033344.db2.gz NRROXLSZSJUFOR-ZJUUUORDSA-N 1 0 256.350 -0.868 10 0 CBAERO Cc1ccc(=O)n(CC(=O)N[C@@H]2CC[C@@H]([NH3+])C2)n1 ZINC000067714619 656037260 /nfs/dbraw/zinc/03/72/60/656037260.db2.gz GGVVTLYFLHSPPT-NXEZZACHSA-N 1 0 250.302 -0.452 10 0 CBAERO COC[C@@H](O)C[NH2+]C[C@H](O)COCc1ccco1 ZINC000071273144 656041240 /nfs/dbraw/zinc/04/12/40/656041240.db2.gz GMYXFRAGBQBDRE-QWRGUYRKSA-N 1 0 259.302 -0.246 10 0 CBAERO CCCn1ccnc1CNC(=O)c1cn(CC[NH3+])nn1 ZINC000077408330 656046761 /nfs/dbraw/zinc/04/67/61/656046761.db2.gz YTIYLUOIUIKQKJ-UHFFFAOYSA-N 1 0 277.332 -0.227 10 0 CBAERO Cc1cc(C)[nH+]c(NN[C@@H]2CS(=O)(=O)C[C@@H]2O)n1 ZINC000094992685 656061669 /nfs/dbraw/zinc/06/16/69/656061669.db2.gz PEXMGSDBZLXCRU-BDAKNGLRSA-N 1 0 272.330 -0.832 10 0 CBAERO Cc1cc(C)[nH+]c(NN[C@@H]2CS(=O)(=O)C[C@H]2O)n1 ZINC000094992687 656062025 /nfs/dbraw/zinc/06/20/25/656062025.db2.gz PEXMGSDBZLXCRU-RKDXNWHRSA-N 1 0 272.330 -0.832 10 0 CBAERO C[C@@H]1CN(S(=O)(=O)c2cnc(N)nc2)C[C@@H]1[NH+](C)C ZINC000125045266 656067301 /nfs/dbraw/zinc/06/73/01/656067301.db2.gz ANGVWPGUVSDDOO-SCZZXKLOSA-N 1 0 285.373 -0.371 10 0 CBAERO CC(C)(C)[NH2+]CCC(=O)N1CCOC[C@@H]1C(N)=O ZINC000129499416 656068796 /nfs/dbraw/zinc/06/87/96/656068796.db2.gz VBBVCPJBZHESRJ-SECBINFHSA-N 1 0 257.334 -0.523 10 0 CBAERO CN(C[C@@H](O)C[NH3+])S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000148912210 656069395 /nfs/dbraw/zinc/06/93/95/656069395.db2.gz UQDHUGSYYCNTBP-QMMMGPOBSA-N 1 0 289.313 -0.465 10 0 CBAERO CCN1C(=O)CN(CN2CCO[C@H](C[NH+](C)C)C2)C1=O ZINC000152985152 656071385 /nfs/dbraw/zinc/07/13/85/656071385.db2.gz SACSTNDSXFDIPZ-LLVKDONJSA-N 1 0 284.360 -0.510 10 0 CBAERO COC[C@@H]([NH3+])C(=O)N[C@H]1CCCN(c2ncccn2)C1 ZINC000159243330 656077604 /nfs/dbraw/zinc/07/76/04/656077604.db2.gz IFRNWNWEQHSSHM-WDEREUQCSA-N 1 0 279.344 -0.465 10 0 CBAERO CNC(=O)c1ccc(CN(C)C(=O)[C@H]([NH3+])COC)cc1 ZINC000159328067 656077623 /nfs/dbraw/zinc/07/76/23/656077623.db2.gz HLWLHVGPXITDEI-GFCCVEGCSA-N 1 0 279.340 -0.022 10 0 CBAERO COC[C@@H]([NH3+])C(=O)NCC(=O)NCc1ccccc1 ZINC000167893679 656081344 /nfs/dbraw/zinc/08/13/44/656081344.db2.gz GNWVGPVGOALZHV-LLVKDONJSA-N 1 0 265.313 -0.607 10 0 CBAERO C[C@H]1[NH2+]CCC[C@H]1NC(=O)C(C)(C)NS(C)(=O)=O ZINC000193503693 656101791 /nfs/dbraw/zinc/10/17/91/656101791.db2.gz YWEWZFWHTNNMBN-RKDXNWHRSA-N 1 0 277.390 -0.429 10 0 CBAERO O=C(CNC(=O)C1CC1)N[C@@H]1C[NH+]2CCC1CC2 ZINC000222565471 656104937 /nfs/dbraw/zinc/10/49/37/656104937.db2.gz SPGMDKLIOPCGSO-LLVKDONJSA-N 1 0 251.330 -0.277 10 0 CBAERO CCC[C@@H]([NH3+])C(=O)NCCS(=O)(=O)NCC ZINC000225427045 656106732 /nfs/dbraw/zinc/10/67/32/656106732.db2.gz SJGGVCGXJYQCJY-MRVPVSSYSA-N 1 0 251.352 -0.831 10 0 CBAERO CCS(=O)(=O)CCNC(=O)C[C@H]([NH3+])C(C)C ZINC000225810541 656106649 /nfs/dbraw/zinc/10/66/49/656106649.db2.gz SIDFERXDCXGSPF-VIFPVBQESA-N 1 0 250.364 -0.089 10 0 CBAERO CCNC(=O)NC(=O)[C@H](C)[N@H+]1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000228699376 656110228 /nfs/dbraw/zinc/11/02/28/656110228.db2.gz PQJLFHMXNNFPRN-UTLUCORTSA-N 1 0 285.344 -0.039 10 0 CBAERO CC(C)[C@@H](NC(=O)c1ccnc(C[NH3+])c1)C(N)=O ZINC000231719389 656113178 /nfs/dbraw/zinc/11/31/78/656113178.db2.gz BHGGVXGIGSLNBO-SNVBAGLBSA-N 1 0 250.302 -0.220 10 0 CBAERO CCCS(=O)(=O)N1CCC[C@H]1C(=O)NCC[NH2+]CC ZINC000236790251 656115384 /nfs/dbraw/zinc/11/53/84/656115384.db2.gz RGMDHELCCAXAGJ-NSHDSACASA-N 1 0 291.417 -0.084 10 0 CBAERO O=C(COC1CC[NH2+]CC1)NC[C@@H](O)C(F)(F)F ZINC000236565865 656115644 /nfs/dbraw/zinc/11/56/44/656115644.db2.gz ZBOWCIUBZDTXCX-MRVPVSSYSA-N 1 0 270.251 -0.206 10 0 CBAERO COCC[NH2+]CC(=O)NC[C@H](C)N1CCOCC1 ZINC000237193886 656117227 /nfs/dbraw/zinc/11/72/27/656117227.db2.gz ONGRDJFYCJNKBA-NSHDSACASA-N 1 0 259.350 -0.941 10 0 CBAERO CCNC(=O)NC(=O)[C@H](C)[N@@H+]1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000250297860 656122089 /nfs/dbraw/zinc/12/20/89/656122089.db2.gz PQJLFHMXNNFPRN-GUBZILKMSA-N 1 0 285.344 -0.039 10 0 CBAERO CCO[C@@H]1C[C@@]([NH3+])(C(=O)N[C@H]2CCCNC2=O)C1(C)C ZINC000253369089 656123498 /nfs/dbraw/zinc/12/34/98/656123498.db2.gz ZOKSTGOUWRTYJJ-IMSIIYSGSA-N 1 0 283.372 -0.086 10 0 CBAERO CCN1CCO[C@H](C[NH2+][C@H]2CCCNC(=O)C2)C1 ZINC000253153689 656123756 /nfs/dbraw/zinc/12/37/56/656123756.db2.gz LOEIXCOKNSDEMJ-NWDGAFQWSA-N 1 0 255.362 -0.035 10 0 CBAERO C[NH2+][C@@H](C)CNS(=O)(=O)c1ccc(C)c(C(N)=O)c1 ZINC000261572683 656124567 /nfs/dbraw/zinc/12/45/67/656124567.db2.gz UFKYYINDXNZINK-VIFPVBQESA-N 1 0 285.369 -0.020 10 0 CBAERO COCC[NH2+]CCNc1nc(C)c(S(N)(=O)=O)s1 ZINC000261574219 656124870 /nfs/dbraw/zinc/12/48/70/656124870.db2.gz MOIYPSQZZMVWSF-UHFFFAOYSA-N 1 0 294.402 -0.253 10 0 CBAERO C[NH2+][C@@H](C)CNC(=O)CN(C)C(=O)[C@H](C)n1cccn1 ZINC000261648585 656125273 /nfs/dbraw/zinc/12/52/73/656125273.db2.gz 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C[C@H]1CCC[C@@H]([NH3+])[C@@H]1C(=O)N1CCN(CCO)CC1 ZINC000055127264 524144945 /nfs/dbraw/zinc/14/49/45/524144945.db2.gz KHAZOQNMGXVPEE-YNEHKIRRSA-N 1 0 269.389 -0.114 10 0 CBAERO C[C@@H]1CCC[C@@H]([NH3+])[C@@H]1C(=O)N1CCN(CCO)CC1 ZINC000055127263 524302297 /nfs/dbraw/zinc/30/22/97/524302297.db2.gz KHAZOQNMGXVPEE-JHJVBQTASA-N 1 0 269.389 -0.114 10 0 CBAERO C[C@H](CN1CCOCC1)NS(=O)(=O)CCCC[NH3+] ZINC000049509706 524357490 /nfs/dbraw/zinc/35/74/90/524357490.db2.gz HJBFZNQABQGFEV-LLVKDONJSA-N 1 0 279.406 -0.635 10 0 CBAERO C[C@H](CN1CCOCC1)[NH2+]CCN1CCOCC1 ZINC000049505490 524357610 /nfs/dbraw/zinc/35/76/10/524357610.db2.gz OCFGXPUCBPFXAG-CYBMUJFWSA-N 1 0 257.378 -0.371 10 0 CBAERO C[C@@H](CN1CCCC1)[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000049164742 524594751 /nfs/dbraw/zinc/59/47/51/524594751.db2.gz PHVWHLOPGQWQRZ-AXFHLTTASA-N 1 0 262.375 -0.782 10 0 CBAERO C[C@H](Cn1ccnc1)NS(=O)(=O)CCCC[NH3+] ZINC000049236528 524789840 /nfs/dbraw/zinc/78/98/40/524789840.db2.gz OSCNKLONYKOXRS-SNVBAGLBSA-N 1 0 260.363 -0.070 10 0 CBAERO C[C@H](Cn1ccnc1)[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O ZINC000049235356 524794281 /nfs/dbraw/zinc/79/42/81/524794281.db2.gz XXSAIBXQNXIUHK-UTLUCORTSA-N 1 0 259.331 -0.981 10 0 CBAERO CS(=O)(=O)CCS(=O)(=O)N[C@H]1CCCC[C@H]1[NH3+] ZINC000063143697 525130688 /nfs/dbraw/zinc/13/06/88/525130688.db2.gz MYOIGQZYVXWKJE-BDAKNGLRSA-N 1 0 284.403 -0.780 10 0 CBAERO CS(=O)(=O)N1CCC(NC(=O)[C@@H]2CC[NH2+]C2)CC1 ZINC000062113065 525161880 /nfs/dbraw/zinc/16/18/80/525161880.db2.gz PTZWRJLPUGDSSR-SECBINFHSA-N 1 0 275.374 -0.864 10 0 CBAERO O=C(NCc1nccs1)C(=O)N1CCC[NH2+]CC1 ZINC000049540216 526830136 /nfs/dbraw/zinc/83/01/36/526830136.db2.gz WPRNQJCMXFUWRN-UHFFFAOYSA-N 1 0 268.342 -0.419 10 0 CBAERO [NH3+]C1CCN(S(=O)(=O)C2CCS(=O)(=O)CC2)CC1 ZINC000050350760 527144052 /nfs/dbraw/zinc/14/40/52/527144052.db2.gz FTRPGMCACHEBDY-UHFFFAOYSA-N 1 0 296.414 -0.684 10 0 CBAERO [NH3+]CCCS(=O)(=O)N1CCN(c2ccccn2)CC1 ZINC000048276453 527181904 /nfs/dbraw/zinc/18/19/04/527181904.db2.gz KJEZXVXDPGCVLP-UHFFFAOYSA-N 1 0 284.385 -0.118 10 0 CBAERO O=S(=O)(C[C@@H]1CCC[NH2+]1)NC1CCC(O)CC1 ZINC000049641495 527182622 /nfs/dbraw/zinc/18/26/22/527182622.db2.gz SYEWBHCZGQZGFJ-YVNMAJEFSA-N 1 0 262.375 -0.039 10 0 CBAERO O=S(=O)(C[C@H]1CCCC[NH2+]1)NC[C@@H]1COCCO1 ZINC000049631227 527184701 /nfs/dbraw/zinc/18/47/01/527184701.db2.gz FCYLFUHXXQBYDE-GHMZBOCLSA-N 1 0 278.374 -0.537 10 0 CBAERO O=S(=O)(C[C@H]1CCC[NH2+]1)NC1CCC(O)CC1 ZINC000049641494 527186056 /nfs/dbraw/zinc/18/60/56/527186056.db2.gz SYEWBHCZGQZGFJ-HSOILSAZSA-N 1 0 262.375 -0.039 10 0 CBAERO O=S(=O)(C[C@H]1CCC[NH2+]C1)N1CCC(O)CC1 ZINC000049641573 527186226 /nfs/dbraw/zinc/18/62/26/527186226.db2.gz FDEHBOKUSJBVHH-JTQLQIEISA-N 1 0 262.375 -0.228 10 0 CBAERO [NH3+]C[C@@H]1CCCN(CC(=O)NC2CCOCC2)C1 ZINC000062769018 527211185 /nfs/dbraw/zinc/21/11/85/527211185.db2.gz VUPDHPCZFCJETC-NSHDSACASA-N 1 0 255.362 -0.048 10 0 CBAERO [NH3+]C[C@@H]1CCC[C@@H]1NC(=O)CN1CSCC1=O ZINC000158032225 527214423 /nfs/dbraw/zinc/21/44/23/527214423.db2.gz UVWBDXPKTYFRAD-IUCAKERBSA-N 1 0 257.359 -0.237 10 0 CBAERO O=S(=O)(NC[C@H]1CCS(=O)(=O)C1)[C@@H]1CCC[NH2+]C1 ZINC000050603666 527228461 /nfs/dbraw/zinc/22/84/61/527228461.db2.gz RZYQDABWGPLQHY-NXEZZACHSA-N 1 0 296.414 -0.908 10 0 CBAERO [NH3+][C@H]1CCCC[C@@H]1C(=O)N1CCN(CCO)CC1 ZINC000055087241 527395371 /nfs/dbraw/zinc/39/53/71/527395371.db2.gz WWYAIKDUDCXLOK-RYUDHWBXSA-N 1 0 255.362 -0.360 10 0 CBAERO [NH3+][C@H]1CCC[C@@H](C(=O)NCCN2CCOCC2)C1 ZINC000055086309 527402476 /nfs/dbraw/zinc/40/24/76/527402476.db2.gz KBMUASJPSLKYTC-NEPJUHHUSA-N 1 0 255.362 -0.048 10 0 CBAERO O=c1n(CCN2CC[NH2+]CC2)nc2n1CCCC2 ZINC000061817591 527493450 /nfs/dbraw/zinc/49/34/50/527493450.db2.gz HJFVMTUCQFCLAE-UHFFFAOYSA-N 1 0 251.334 -0.714 10 0 CBAERO CC[NH+](CC)CCNC(=O)N1CC(NC(=O)COC)C1 ZINC000188144731 535531235 /nfs/dbraw/zinc/53/12/35/535531235.db2.gz SBRHTSBXCGVYIU-UHFFFAOYSA-N 1 0 286.376 -0.515 10 0 CBAERO CN(C)S(=O)(=O)N1CCCC[C@@H]1CNC(N)=[NH2+] ZINC000262259560 536093082 /nfs/dbraw/zinc/09/30/82/536093082.db2.gz GDJRGJGTQIMTFT-MRVPVSSYSA-N 1 0 263.367 -0.870 10 0 CBAERO C[NH+](C)[C@H]1CCCN(C[C@@H](O)CN2CCCC2=O)C1 ZINC000247483660 536138680 /nfs/dbraw/zinc/13/86/80/536138680.db2.gz KCFNCARGEIKTTG-QWHCGFSZSA-N 1 0 269.389 -0.004 10 0 CBAERO Nc1nc2[nH]cc(C(=O)NCCC[NH3+])c2c(=O)[nH]1 ZINC000015149040 560228911 /nfs/dbraw/zinc/22/89/11/560228911.db2.gz VJLKKBXETQVDAL-UHFFFAOYSA-N 1 0 250.262 -0.676 10 0 in-vitro CBAERO C[NH+](C)C[C@@H](O)Cn1cc(Br)c(N)n1 ZINC000393692793 570276938 /nfs/dbraw/zinc/27/69/38/570276938.db2.gz YUANEJSQZUQBSP-ZCFIWIBFSA-N 1 0 263.139 -0.019 10 0 CBAERO CC[C@@H](C)[C@@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] ZINC000006411869 574412749 /nfs/dbraw/zinc/41/27/49/574412749.db2.gz QYLJIYOGHRGUIH-IWSPIJDZSA-N 1 0 287.364 -0.808 10 0 endogenous,in-vitro CBAERO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000050027331 574414993 /nfs/dbraw/zinc/41/49/93/574414993.db2.gz HYXQKVOADYPQEA-YIZRAAEISA-N 1 0 287.364 -0.808 10 0 endogenous,in-vitro CBAERO CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000050027813 574415115 /nfs/dbraw/zinc/41/51/15/574415115.db2.gz HYXQKVOADYPQEA-DJLDLDEBSA-N 1 0 287.364 -0.808 10 0 endogenous,in-vitro CBAERO O=C1CCCN1C[C@@H](O)C[NH+]1CCC2(CC1)OCCO2 ZINC000111683795 582115305 /nfs/dbraw/zinc/11/53/05/582115305.db2.gz XYZDGZQTLLUSHF-LBPRGKRZSA-N 1 0 284.356 -0.191 10 0 CBAERO CC(C)(CNC(=O)[C@H]1CC[NH2+]C1)NS(C)(=O)=O ZINC000111735816 582115431 /nfs/dbraw/zinc/11/54/31/582115431.db2.gz IXILDKRHFJNWKJ-QMMMGPOBSA-N 1 0 263.363 -0.960 10 0 CBAERO CCCS(=O)(=O)N1CCC[C@H]1C(=O)N(C)CC[NH2+]C ZINC000120691886 582118118 /nfs/dbraw/zinc/11/81/18/582118118.db2.gz WCLIDRIGSKHPCP-NSHDSACASA-N 1 0 291.417 -0.132 10 0 CBAERO CC(C)[N@H+](C)CCNC(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000125057156 582120617 /nfs/dbraw/zinc/12/06/17/582120617.db2.gz STQRRSJXRLXCTP-NSHDSACASA-N 1 0 291.417 -0.781 10 0 CBAERO C[C@H]1[NH2+]CCC[C@H]1NS(=O)(=O)c1ccnn1C ZINC000129789107 582123180 /nfs/dbraw/zinc/12/31/80/582123180.db2.gz MBZSZRLUFYJRNV-RKDXNWHRSA-N 1 0 258.347 -0.161 10 0 CBAERO CC(C)(C(=O)N1CCCNC(=O)C1)N1CC[NH2+]CC1 ZINC000131314873 582123707 /nfs/dbraw/zinc/12/37/07/582123707.db2.gz DKERMKYKUCDBSQ-UHFFFAOYSA-N 1 0 268.361 -0.981 10 0 CBAERO CCOC(=O)[C@@H](C)NC(=O)C1(C[NH3+])CCOCC1 ZINC000138180099 582126230 /nfs/dbraw/zinc/12/62/30/582126230.db2.gz ROMSKIBCYLCOAA-SECBINFHSA-N 1 0 258.318 -0.190 10 0 CBAERO CC[NH+]1CCC2(CC1)NC[C@]1(COCCN1)CO2 ZINC000757143728 582305141 /nfs/dbraw/zinc/30/51/41/582305141.db2.gz MOAIUPSCVAWKCV-LBPRGKRZSA-N 1 0 255.362 -0.223 10 0 CBAERO O[C@]1(c2cn[nH]n2)CCC[N@H+](CCn2cccn2)C1 ZINC000794042350 582400686 /nfs/dbraw/zinc/40/06/86/582400686.db2.gz OLULHBSBPDKIMO-GFCCVEGCSA-N 1 0 262.317 -0.015 10 0 CBAERO C[NH+](C)[C@@H]1CN(CCN2CCNC2=O)C[C@@H]1n1ccnn1 ZINC000859760355 583729934 /nfs/dbraw/zinc/72/99/34/583729934.db2.gz YSHYXVFKIFWQRW-NEPJUHHUSA-N 1 0 293.375 -0.910 10 0 CBAERO CNC(=O)NC1CN(C(=O)[C@@H]2CC[N@@H+]2C(C)(C)C)C1 ZINC000897683059 584722907 /nfs/dbraw/zinc/72/29/07/584722907.db2.gz HEVQIQMSSBJMGV-JTQLQIEISA-N 1 0 268.361 -0.001 10 0 CBAERO C[C@H]1CN(CC(=O)NC(=O)NC(C)(C)C)C[C@@H]1[NH3+] ZINC000235576038 656114666 /nfs/dbraw/zinc/11/46/66/656114666.db2.gz VKGMZQYQXFUYGB-IUCAKERBSA-N 1 0 256.350 -0.110 10 0 CBAERO COC(=O)[C@H]1C[N@H+](CCS(=O)(=O)N(C)C)C[C@H]1C ZINC000310657909 656143776 /nfs/dbraw/zinc/14/37/76/656143776.db2.gz FCPULWYHIJYTGD-ZJUUUORDSA-N 1 0 278.374 -0.381 10 0 CBAERO CC[C@@H]1C[N@H+](C[C@H](O)[C@H](C)O)C[C@H]1N1CCOCC1 ZINC000929851984 659182753 /nfs/dbraw/zinc/18/27/53/659182753.db2.gz FJHPUKKHRMIWPO-DGAVXFQQSA-N 1 0 272.389 -0.229 10 0 CBAERO C[C@@H](C[NH+]1CCCCC1)NC(=O)[C@@H](N)CC(N)=O ZINC000037626575 656002969 /nfs/dbraw/zinc/00/29/69/656002969.db2.gz NEBWGOBIIYQCBG-UWVGGRQHSA-N 1 0 256.350 -0.820 10 0 CBAERO C[C@H](C[NH+]1CCCCC1)NC(=O)[C@@H](N)CC(N)=O ZINC000037626576 656003158 /nfs/dbraw/zinc/00/31/58/656003158.db2.gz NEBWGOBIIYQCBG-ZJUUUORDSA-N 1 0 256.350 -0.820 10 0 CBAERO CCC[C@H]([NH3+])C(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000037799036 656004005 /nfs/dbraw/zinc/00/40/05/656004005.db2.gz YNAKFGYAMKPBKO-NWDGAFQWSA-N 1 0 283.372 -0.036 10 0 CBAERO CS(=O)(=O)N1CCN(C(=O)[C@H]2CCC[NH2+]C2)CC1 ZINC000037802554 656004011 /nfs/dbraw/zinc/00/40/11/656004011.db2.gz FAYOBSWXMZZOJG-JTQLQIEISA-N 1 0 275.374 -0.910 10 0 CBAERO CC[NH+](CC)CC1CCN(C(=O)[C@H](N)CC(N)=O)CC1 ZINC000037826254 656004188 /nfs/dbraw/zinc/00/41/88/656004188.db2.gz RJYLACIVWAPOSB-GFCCVEGCSA-N 1 0 284.404 -0.231 10 0 CBAERO O=S(=O)(N[C@H]1COc2ccccc21)N1CC[NH2+]CC1 ZINC000070531059 656040434 /nfs/dbraw/zinc/04/04/34/656040434.db2.gz VHPQARLDEVHQFW-NSHDSACASA-N 1 0 283.353 -0.140 10 0 CBAERO O[C@@]1(CN2CCCn3cncc3C2)C[NH2+]CCOC1 ZINC000077438250 656046320 /nfs/dbraw/zinc/04/63/20/656046320.db2.gz JCFIKQNWPIVKQQ-CYBMUJFWSA-N 1 0 266.345 -0.560 10 0 CBAERO CC(C)OCCS(=O)(=O)NC[C@H]1CC[NH2+]C1 ZINC000087655174 656052677 /nfs/dbraw/zinc/05/26/77/656052677.db2.gz ZZQAYEBZHZSQRA-JTQLQIEISA-N 1 0 250.364 -0.060 10 0 CBAERO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cnc(N)nc1 ZINC000094466582 656060852 /nfs/dbraw/zinc/06/08/52/656060852.db2.gz XNBWSNDVCUBEID-NXEZZACHSA-N 1 0 297.384 -0.084 10 0 CBAERO C(c1nc([C@@H]2CN3CCN2CC3)no1)[C@H]1CC[NH2+]C1 ZINC000094506281 656061390 /nfs/dbraw/zinc/06/13/90/656061390.db2.gz APFZHDNLIGAYKE-MNOVXSKESA-N 1 0 263.345 -0.106 10 0 CBAERO CCN1C(=O)CN(CN2CCO[C@@H](C[NH+](C)C)C2)C1=O ZINC000152985270 656071374 /nfs/dbraw/zinc/07/13/74/656071374.db2.gz SACSTNDSXFDIPZ-NSHDSACASA-N 1 0 284.360 -0.510 10 0 CBAERO CN1C(=O)C(=O)N(CN2CC[N@@H+]3CCC[C@@H]3C2)C1=O ZINC000172502240 656084500 /nfs/dbraw/zinc/08/45/00/656084500.db2.gz ZIVOBWCWSDIZAQ-SECBINFHSA-N 1 0 266.301 -0.856 10 0 CBAERO CC[C@H](O)C[NH+]1CCN(CC(=O)N2CCO[C@H](C)C2)CC1 ZINC000174095725 656085371 /nfs/dbraw/zinc/08/53/71/656085371.db2.gz XCVKGPAXTHSGTJ-KGLIPLIRSA-N 1 0 299.415 -0.378 10 0 CBAERO CC[C@H](O)C[NH+]1CCN(CC(=O)N2CCO[C@@H](C)C2)CC1 ZINC000174095748 656085534 /nfs/dbraw/zinc/08/55/34/656085534.db2.gz XCVKGPAXTHSGTJ-KBPBESRZSA-N 1 0 299.415 -0.378 10 0 CBAERO CCS(=O)(=O)CCN1CC[C@@H](N2CCOCC2)C1 ZINC000173925911 656085624 /nfs/dbraw/zinc/08/56/24/656085624.db2.gz JVZNAMKYKOOZPY-GFCCVEGCSA-N 1 0 276.402 -0.172 10 0 CBAERO COCc1nn(CN2CC[N@@H+]3CCC[C@@H]3C2)c(=O)o1 ZINC000177166883 656087714 /nfs/dbraw/zinc/08/77/14/656087714.db2.gz VHFZOINGLYNJSE-SNVBAGLBSA-N 1 0 268.317 -0.280 10 0 CBAERO CC[C@H](C)[C@@H]([NH3+])C(=O)NCCC(=O)N1CCN(C)CC1 ZINC000178700549 656089088 /nfs/dbraw/zinc/08/90/88/656089088.db2.gz FMTBLEQUNRVYTF-WCQYABFASA-N 1 0 284.404 -0.360 10 0 CBAERO O=C(CNC(=O)C1CC1)N[C@H]1C[NH+]2CCC1CC2 ZINC000222565536 656105114 /nfs/dbraw/zinc/10/51/14/656105114.db2.gz SPGMDKLIOPCGSO-NSHDSACASA-N 1 0 251.330 -0.277 10 0 CBAERO CCNS(=O)(=O)CCNC(=O)[C@H]1CCC[C@H]1C[NH3+] ZINC000227426782 656108212 /nfs/dbraw/zinc/10/82/12/656108212.db2.gz OIQKKVZRWOWWGV-UWVGGRQHSA-N 1 0 277.390 -0.583 10 0 CBAERO CCNS(=O)(=O)CCNC(=O)[C@@]1(C)CCCC[NH2+]1 ZINC000227694932 656108730 /nfs/dbraw/zinc/10/87/30/656108730.db2.gz HOLIUGMZELWACB-LLVKDONJSA-N 1 0 277.390 -0.426 10 0 CBAERO COC(=O)[C@@H]1C[N@H+](CCC(=O)NC(N)=O)C[C@@H]1C ZINC000227752425 656108812 /nfs/dbraw/zinc/10/88/12/656108812.db2.gz XOKYYWWQRACLQN-JGVFFNPUSA-N 1 0 257.290 -0.688 10 0 CBAERO COC(=O)[C@@H]1C[N@H+](CC(=O)N2CCOCC2)C[C@@H]1C ZINC000227748317 656108862 /nfs/dbraw/zinc/10/88/62/656108862.db2.gz BIDQZVKJIYLKEY-WDEREUQCSA-N 1 0 270.329 -0.414 10 0 CBAERO COC(=O)[C@@H]1C[N@H+](CC(=O)NC(=O)NC2CC2)C[C@@H]1C ZINC000227749933 656108942 /nfs/dbraw/zinc/10/89/42/656108942.db2.gz QBHPAERQKSRFEB-WCBMZHEXSA-N 1 0 283.328 -0.285 10 0 CBAERO CCCNC(=O)NC(=O)C[N@H+]1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000228698292 656110347 /nfs/dbraw/zinc/11/03/47/656110347.db2.gz WJABKAYGCSGQIT-ZJUUUORDSA-N 1 0 285.344 -0.037 10 0 CBAERO COC[C@@H]([NH3+])C(=O)NC[C@H]1CSCCS1 ZINC000229608704 656111126 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NC(=O)COc1ccc(NC(=O)[C@@H]2CC[C@H](C[NH3+])O2)cc1 ZINC000094566466 184819143 /nfs/dbraw/zinc/81/91/43/184819143.db2.gz QBLXCSSHSWDPAG-NEPJUHHUSA-N 1 0 293.323 -0.005 10 0 CBAERO Cc1ccnc(S(=O)(=O)N2CCC[C@@H]([NH3+])C2)n1 ZINC000095069254 184931190 /nfs/dbraw/zinc/93/11/90/184931190.db2.gz NWRABQQFCRIYJJ-SECBINFHSA-N 1 0 256.331 -0.103 10 0 CBAERO O=S1(=O)CC[C@@H](C[NH2+]C[C@H](O)CN2CCCC2)C1 ZINC000037982424 296487780 /nfs/dbraw/zinc/48/77/80/296487780.db2.gz DOSXMUQTRDVJFU-RYUDHWBXSA-N 1 0 276.402 -0.533 10 0 CBAERO C[NH+]1CCN(c2ccc(C(=O)NCCO)cn2)CC1 ZINC000034627224 134778300 /nfs/dbraw/zinc/77/83/00/134778300.db2.gz NCHQJWGRHFMSCO-UHFFFAOYSA-N 1 0 264.329 -0.445 10 0 CBAERO COC1(C(=O)N(CC(N)=O)C(C)C)CC[NH2+]CC1 ZINC000261589226 292082639 /nfs/dbraw/zinc/08/26/39/292082639.db2.gz WCRNKVCWHCIOOO-UHFFFAOYSA-N 1 0 257.334 -0.523 10 0 CBAERO C[C@@H](NS(C)(=O)=O)C(=O)N1CC[N@@H+]2CCCC[C@H]2C1 ZINC000250207064 287044546 /nfs/dbraw/zinc/04/45/46/287044546.db2.gz RRQZPAPVLFRBGM-MNOVXSKESA-N 1 0 289.401 -0.379 10 0 CBAERO C[C@@H](O)CN1CCN(C(=O)C2CC[NH2+]CC2)C[C@H]1C ZINC000167978652 287088333 /nfs/dbraw/zinc/08/83/33/287088333.db2.gz OCGJTWPMWVGGPF-VXGBXAGGSA-N 1 0 269.389 -0.101 10 0 CBAERO C[C@@H](O)CN1CCN(C(=O)N[C@@H]2CCC[NH2+][C@H]2C)CC1 ZINC000333759357 287091732 /nfs/dbraw/zinc/09/17/32/287091732.db2.gz AGEMDHCHVKGRMJ-FRRDWIJNSA-N 1 0 284.404 -0.165 10 0 CBAERO CC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1CC(=O)NC(N)=O ZINC000175042001 287223783 /nfs/dbraw/zinc/22/37/83/287223783.db2.gz JVEICCYFRHMDSK-NXEZZACHSA-N 1 0 254.334 -0.260 10 0 CBAERO CC(C)[C@](O)(C(=O)OCC1=CC[N@@H+]2CC[C@H](O)[C@@H]12)[C@@H](C)O ZINC000005481923 170103905 /nfs/dbraw/zinc/10/39/05/170103905.db2.gz SFVVQRJOGUKCEG-CQROYNQRSA-N 1 0 299.367 -0.327 10 0 biogenic,in-vitro CBAERO [NH3+]CCCCCC(=O)NCCN1C(=O)C=CC1=O ZINC000006562331 170213810 /nfs/dbraw/zinc/21/38/10/170213810.db2.gz MRRXHEPGYFBSTN-UHFFFAOYSA-N 1 0 253.302 -0.453 10 0 in-vitro CBAERO C[C@@]1(c2ccco2)NC(=O)N(C[C@@H](O)C[NH3+])C1=O ZINC000019412260 170789800 /nfs/dbraw/zinc/78/98/00/170789800.db2.gz WEICOJAFGGXTSV-CPCISQLKSA-N 1 0 253.258 -0.634 10 0 CBAERO O=C(CC1CC[NH2+]CC1)N[C@H]1CCS(=O)(=O)C1 ZINC000019479327 170808826 /nfs/dbraw/zinc/80/88/26/170808826.db2.gz SMRVQUOKJQMPHT-JTQLQIEISA-N 1 0 260.359 -0.321 10 0 CBAERO COc1ccc(S(=O)(=O)N(C)C[C@@H](O)C[NH3+])cc1 ZINC000019685538 170839892 /nfs/dbraw/zinc/83/98/92/170839892.db2.gz IXQRWFAZRCPPRY-VIFPVBQESA-N 1 0 274.342 -0.365 10 0 CBAERO O=C(C[NH2+][C@@H]1CN2CCC1CC2)N1CCOCC1 ZINC000020070974 170982372 /nfs/dbraw/zinc/98/23/72/170982372.db2.gz SHJFLOOARSWXGJ-GFCCVEGCSA-N 1 0 253.346 -0.471 10 0 CBAERO CC(C)[NH+]1CCC(NCCNS(C)(=O)=O)CC1 ZINC000020202947 171066810 /nfs/dbraw/zinc/06/68/10/171066810.db2.gz XDGFPHYREDVLKN-UHFFFAOYSA-N 1 0 263.407 -0.002 10 0 CBAERO NC(=O)c1ccc(NS(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000020247514 171101479 /nfs/dbraw/zinc/10/14/79/171101479.db2.gz SMIQTPRJZVYEJF-UHFFFAOYSA-N 1 0 284.341 -0.653 10 0 CBAERO CCNC(=O)NC(=O)[C@@H](C)[NH2+][C@H]1CN2CCC1CC2 ZINC000020301711 171139795 /nfs/dbraw/zinc/13/97/95/171139795.db2.gz MSLYCUKWOWQHKE-KOLCDFICSA-N 1 0 268.361 -0.096 10 0 CBAERO CCN1CCC[C@H]1C[NH2+][C@@H](C)C(=O)NC(=O)NC ZINC000020303280 171140529 /nfs/dbraw/zinc/14/05/29/171140529.db2.gz BCWZDXWEPJFAJR-UWVGGRQHSA-N 1 0 256.350 -0.096 10 0 CBAERO C[C@@H](C(=O)N1CCOCC1)[N@H+](C)CCC(N)=S ZINC000020420691 171185623 /nfs/dbraw/zinc/18/56/23/171185623.db2.gz KVNAFRCIOHPUSC-VIFPVBQESA-N 1 0 259.375 -0.158 10 0 CBAERO O=S(=O)(NCc1ccncc1)N1CC[NH2+]CC1 ZINC000021515710 171312337 /nfs/dbraw/zinc/31/23/37/171312337.db2.gz VSCAWKYNEYSATQ-UHFFFAOYSA-N 1 0 256.331 -0.679 10 0 CBAERO [NH3+]Cc1ccc(CS(=O)(=O)N2CCNC(=O)C2)cc1 ZINC000021789857 171323261 /nfs/dbraw/zinc/32/32/61/171323261.db2.gz DCRZSKDRQZJXAR-UHFFFAOYSA-N 1 0 283.353 -0.593 10 0 CBAERO COc1ccc([C@@H](O)[C@@H](C)[NH3+])cc1S(N)(=O)=O ZINC000022060792 171351818 /nfs/dbraw/zinc/35/18/18/171351818.db2.gz YTIZMCMQKMNHLF-LDWIPMOCSA-N 1 0 260.315 -0.277 10 0 in-vitro CBAERO CC(=O)N1CCN(S(=O)(=O)c2ccccc2C[NH3+])CC1 ZINC000022174148 171369320 /nfs/dbraw/zinc/36/93/20/171369320.db2.gz KPNUJQYNGGTJOJ-UHFFFAOYSA-N 1 0 297.380 -0.002 10 0 CBAERO COc1ccc(C[NH2+]CC(=O)NC(N)=O)cc1OC ZINC000035135166 172002271 /nfs/dbraw/zinc/00/22/71/172002271.db2.gz HQAXBHARHYYRHK-UHFFFAOYSA-N 1 0 267.285 -0.012 10 0 CBAERO COCCCNC(=O)[C@H](C)[NH2+]CC(=O)NC(C)C ZINC000035207163 172052107 /nfs/dbraw/zinc/05/21/07/172052107.db2.gz CDEXHQAMJALREL-JTQLQIEISA-N 1 0 259.350 -0.358 10 0 CBAERO O=S1(=O)CCC([NH2+]CCN2CCOCC2)CC1 ZINC000035652210 172328687 /nfs/dbraw/zinc/32/86/87/172328687.db2.gz PPEWZSMHBDDLGA-UHFFFAOYSA-N 1 0 262.375 -0.515 10 0 CBAERO C[C@@H](NS(=O)(=O)N1CCOCC1)[C@H]1CCCC[NH2+]1 ZINC000035691643 172359837 /nfs/dbraw/zinc/35/98/37/172359837.db2.gz XWPIZNYXBZCEFH-GHMZBOCLSA-N 1 0 277.390 -0.316 10 0 CBAERO C[C@@H]([NH3+])c1ccc(S(=O)(=O)N[C@H](C)C(N)=O)cc1 ZINC000035796629 172421278 /nfs/dbraw/zinc/42/12/78/172421278.db2.gz OPXKNHMPTGDHRJ-HTQZYQBOSA-N 1 0 271.342 -0.142 10 0 CBAERO CO[C@H]1C[NH2+]C[C@@H]1NS(=O)(=O)c1sc(=O)[nH]c1C ZINC000036265057 172559591 /nfs/dbraw/zinc/55/95/91/172559591.db2.gz GTEXKVCEBFPPAE-BQBZGAKWSA-N 1 0 293.370 -0.990 10 0 CBAERO CO[C@H]1C[NH2+]C[C@@H]1NS(=O)(=O)c1ccccc1 ZINC000036265282 172559615 /nfs/dbraw/zinc/55/96/15/172559615.db2.gz OUADGWNTDYASFC-QWRGUYRKSA-N 1 0 256.327 -0.048 10 0 CBAERO Cc1n[nH]c(C)c1C(=O)NCCN1CC[NH2+]CC1 ZINC000036278373 172569540 /nfs/dbraw/zinc/56/95/40/172569540.db2.gz IQCHUEQEANQIFB-UHFFFAOYSA-N 1 0 251.334 -0.338 10 0 CBAERO Cc1nn(C)c(C)c1C(=O)NC[C@H]1C[NH2+]CCO1 ZINC000036284985 172579974 /nfs/dbraw/zinc/57/99/74/172579974.db2.gz BISSKCJSEKXSST-SNVBAGLBSA-N 1 0 252.318 -0.245 10 0 CBAERO C[C@H](C(=O)N1CCC(CO)CC1)N1CC[NH2+]CC1 ZINC000036721199 172658249 /nfs/dbraw/zinc/65/82/49/172658249.db2.gz WHLQKXWFAKNPCU-LLVKDONJSA-N 1 0 255.362 -0.489 10 0 CBAERO CCC[NH2+]C[C@H](O)Cn1nc2ccccn2c1=O ZINC000036950790 172824848 /nfs/dbraw/zinc/82/48/48/172824848.db2.gz ZJFWPILETXORSY-JTQLQIEISA-N 1 0 250.302 -0.144 10 0 CBAERO C[C@@H]([NH2+]CC(=O)N(C)C)C(=O)NCc1ccco1 ZINC000037207849 173029372 /nfs/dbraw/zinc/02/93/72/173029372.db2.gz KNBKFFQCXIXZSK-SECBINFHSA-N 1 0 253.302 -0.038 10 0 CBAERO CNC(=O)CNS(=O)(=O)c1ccc(C[NH3+])cc1 ZINC000037224944 173045617 /nfs/dbraw/zinc/04/56/17/173045617.db2.gz NKZXUULCKFKTRF-UHFFFAOYSA-N 1 0 257.315 -0.830 10 0 CBAERO CN(CCc1ccccn1)C(=O)C(=O)NCC[NH3+] ZINC000037243801 173058545 /nfs/dbraw/zinc/05/85/45/173058545.db2.gz RMXXQISJOOBJFE-UHFFFAOYSA-N 1 0 250.302 -0.843 10 0 CBAERO NC(=O)[C@@H]1CCCN(C(=O)CN2CCC[NH2+]CC2)C1 ZINC000037365292 173154537 /nfs/dbraw/zinc/15/45/37/173154537.db2.gz VBFJYJABIBYCAY-LLVKDONJSA-N 1 0 268.361 -0.994 10 0 CBAERO C(C[NH2+]CCN1CCOCC1)CN1CCOCC1 ZINC000037388751 173172422 /nfs/dbraw/zinc/17/24/22/173172422.db2.gz LWGPXIMQCSUBOE-UHFFFAOYSA-N 1 0 257.378 -0.370 10 0 CBAERO CC[NH2+][C@@](C)(C(N)=O)c1cccc(-n2cnnn2)c1 ZINC000037447584 173214830 /nfs/dbraw/zinc/21/48/30/173214830.db2.gz KMIAHJKONHWQFD-GFCCVEGCSA-N 1 0 260.301 -0.028 10 0 CBAERO NC(=O)CN(C(=O)c1cccc(O)c1)[C@H]1CC[NH2+]C1 ZINC000037540561 173262337 /nfs/dbraw/zinc/26/23/37/173262337.db2.gz RGNKMZQXTZMIKH-JTQLQIEISA-N 1 0 263.297 -0.318 10 0 CBAERO NC(=O)CN(C(=O)Cc1ccccc1)[C@H]1CC[NH2+]C1 ZINC000037540451 173262363 /nfs/dbraw/zinc/26/23/63/173262363.db2.gz CNIOFGZBNJHXOD-LBPRGKRZSA-N 1 0 261.325 -0.095 10 0 CBAERO NC(=O)CN(C(=O)CC(F)(F)F)[C@@H]1CC[NH2+]C1 ZINC000037540592 173262366 /nfs/dbraw/zinc/26/23/66/173262366.db2.gz IDDMDIIYJGTYNM-ZCFIWIBFSA-N 1 0 253.224 -0.385 10 0 CBAERO CSCCC(=O)N(CC(N)=O)C1CC[NH2+]CC1 ZINC000037542455 173263943 /nfs/dbraw/zinc/26/39/43/173263943.db2.gz WSSMKBNEEPAROJ-UHFFFAOYSA-N 1 0 259.375 -0.195 10 0 CBAERO Cn1cccc1C(=O)N(CC(N)=O)C1CC[NH2+]CC1 ZINC000037542619 173263974 /nfs/dbraw/zinc/26/39/74/173263974.db2.gz ZPEJJEDGRNQUPS-UHFFFAOYSA-N 1 0 264.329 -0.295 10 0 CBAERO Cc1c(NC(=O)CC[NH3+])cccc1S(N)(=O)=O ZINC000037771156 173703790 /nfs/dbraw/zinc/70/37/90/173703790.db2.gz DKNPIZDPQBUBLT-UHFFFAOYSA-N 1 0 257.315 -0.070 10 0 CBAERO CC(C)C[C@@H]([NH3+])C(=O)N1CCC[C@H](NS(C)(=O)=O)C1 ZINC000037811564 173756308 /nfs/dbraw/zinc/75/63/08/173756308.db2.gz LJPYTBXPHSSUGZ-WDEREUQCSA-N 1 0 291.417 -0.100 10 0 CBAERO CCCC[C@H]([NH3+])C(=O)N(C)CC(=O)NCCOC ZINC000037818164 173768763 /nfs/dbraw/zinc/76/87/63/173768763.db2.gz CRQIFSWLIKFDLE-JTQLQIEISA-N 1 0 259.350 -0.275 10 0 CBAERO CC[C@H]([NH3+])C(=O)N1CCC(NS(=O)(=O)CC)CC1 ZINC000037820223 173772226 /nfs/dbraw/zinc/77/22/26/173772226.db2.gz IKCIGNMFXBRQDI-JTQLQIEISA-N 1 0 277.390 -0.346 10 0 CBAERO CN(CC(=O)N(C)C1=CCCC1)CC(=O)N1CC[NH2+]CC1 ZINC000038031407 174026030 /nfs/dbraw/zinc/02/60/30/174026030.db2.gz FANFQQVTKHUZTP-UHFFFAOYSA-N 1 0 294.399 -0.124 10 0 CBAERO CN(CC(=O)N1CC[NH2+]CC1)c1ccc(C(N)=O)cn1 ZINC000038031656 174027144 /nfs/dbraw/zinc/02/71/44/174027144.db2.gz NFDLDUDOYWKPGV-UHFFFAOYSA-N 1 0 277.328 -0.952 10 0 CBAERO CCN(CCC[NH2+][C@@H](C)C(=O)NC)S(C)(=O)=O ZINC000038035767 174033787 /nfs/dbraw/zinc/03/37/87/174033787.db2.gz DQWROTXGKNWGOW-VIFPVBQESA-N 1 0 265.379 -0.618 10 0 CBAERO CCN(CCC[NH2+][C@H]1CCS(=O)(=O)C1)S(C)(=O)=O ZINC000038035617 174033927 /nfs/dbraw/zinc/03/39/27/174033927.db2.gz GCQFXUJATBOASQ-JTQLQIEISA-N 1 0 298.430 -0.565 10 0 CBAERO CN(C(=O)Cn1cnc(N)n1)C1CC[NH+](C)CC1 ZINC000038038418 174039211 /nfs/dbraw/zinc/03/92/11/174039211.db2.gz JGEHECMSHHPKIX-UHFFFAOYSA-N 1 0 252.322 -0.587 10 0 CBAERO O=C(NCc1nc[nH]n1)[C@@H]1CCCN1C1CC[NH2+]CC1 ZINC000038043361 174050154 /nfs/dbraw/zinc/05/01/54/174050154.db2.gz PMCCOCMCFYDYHH-NSHDSACASA-N 1 0 278.360 -0.363 10 0 CBAERO O[C@H](C[NH2+]C[C@H]1CCCOC1)CN1CCOCC1 ZINC000038045462 174054017 /nfs/dbraw/zinc/05/40/17/174054017.db2.gz UTXVQCMODXINIZ-CHWSQXEVSA-N 1 0 258.362 -0.304 10 0 CBAERO CCN(CC)C[C@@H](O)C[NH2+]CCCS(C)(=O)=O ZINC000038047950 174058691 /nfs/dbraw/zinc/05/86/91/174058691.db2.gz VEJBNPWSRVZDCH-NSHDSACASA-N 1 0 266.407 -0.287 10 0 CBAERO CS(=O)(=O)CCC[NH2+][C@H]1CCS(=O)(=O)C1 ZINC000038047806 174059005 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ZINC000262175229 190050218 /nfs/dbraw/zinc/05/02/18/190050218.db2.gz KNJVBVOQSNPVAK-MWLCHTKSSA-N 1 0 252.318 -0.072 10 0 CBAERO C[C@H](NC(N)=O)C(=O)NC[C@@H]([NH3+])c1ccccc1 ZINC000262591420 190057922 /nfs/dbraw/zinc/05/79/22/190057922.db2.gz RKGOSKOWGRWPSA-WCBMZHEXSA-N 1 0 250.302 -0.141 10 0 CBAERO O=C(NCCNC(=O)[C@@H]1C[C@H](O)C[NH2+]1)c1ccc(F)cc1 ZINC000262427023 190055063 /nfs/dbraw/zinc/05/50/63/190055063.db2.gz BGIZAYRLLQKPNP-RYUDHWBXSA-N 1 0 295.314 -0.606 10 0 CBAERO NC(=O)C[C@@H](N)C(=O)N1CCC[C@H]([NH+]2CCCC2)C1 ZINC000037824309 295050826 /nfs/dbraw/zinc/05/08/26/295050826.db2.gz FUQOLYPTZBPACQ-WDEREUQCSA-N 1 0 268.361 -0.724 10 0 CBAERO [NH3+]C[C@H]1CCC[C@H]1C(=O)NCCN1CCCS1(=O)=O ZINC000261731423 295271947 /nfs/dbraw/zinc/27/19/47/295271947.db2.gz KYZHUGJWMBFNFT-GHMZBOCLSA-N 1 0 289.401 -0.487 10 0 CBAERO [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC1=O ZINC000050397686 207356908 /nfs/dbraw/zinc/35/69/08/207356908.db2.gz UAKFRSMTPWMBAZ-RYUDHWBXSA-N 1 0 261.325 -0.049 10 0 CBAERO COCCN(C)S(=O)(=O)N[C@H]1CCC[C@@H]1C[NH3+] ZINC000237264471 284962703 /nfs/dbraw/zinc/96/27/03/284962703.db2.gz UFOQKHIHQOEHAI-ZJUUUORDSA-N 1 0 265.379 -0.474 10 0 CBAERO Cn1cc(C(=O)C2CC[NH2+]CC2)c(=O)n(C)c1=O ZINC000020431127 184535739 /nfs/dbraw/zinc/53/57/39/184535739.db2.gz STTCZQAWPJYGMI-UHFFFAOYSA-N 1 0 251.286 -0.734 10 0 CBAERO CCNS(=O)(=O)N(C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000178699138 207421001 /nfs/dbraw/zinc/42/10/01/207421001.db2.gz KCMQSPJKHRYNFS-LLVKDONJSA-N 1 0 293.433 -0.135 10 0 CBAERO COC[C@@H]([NH3+])C(=O)NCCN1CCOC(C)(C)C1 ZINC000262231185 285225753 /nfs/dbraw/zinc/22/57/53/285225753.db2.gz GVMAMRVUOMEQLG-SNVBAGLBSA-N 1 0 259.350 -0.813 10 0 CBAERO CC[N@@H+]1CCC[C@H]1CN(C)CCNS(C)(=O)=O ZINC000175342922 285274013 /nfs/dbraw/zinc/27/40/13/285274013.db2.gz VUUNANDOIMMEOE-NSHDSACASA-N 1 0 263.407 -0.048 10 0 CBAERO CCCCOC[C@H](O)C[NH2+]CC(=O)N1CCOCC1 ZINC000311362775 262240051 /nfs/dbraw/zinc/24/00/51/262240051.db2.gz ICHWTDQWSVVIIP-GFCCVEGCSA-N 1 0 274.361 -0.388 10 0 CBAERO [NH3+]C[C@H]1CC[C@H](C(=O)NCCCn2ccnc2)O1 ZINC000094565013 184818966 /nfs/dbraw/zinc/81/89/66/184818966.db2.gz HNQUJADJYSCMKN-GHMZBOCLSA-N 1 0 252.318 -0.104 10 0 CBAERO COC[C@H]([NH3+])C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2C2CC2)C1 ZINC000262330244 285384038 /nfs/dbraw/zinc/38/40/38/285384038.db2.gz RPSDSFRSFWYWMQ-WCFLWFBJSA-N 1 0 295.383 -0.038 10 0 CBAERO CCOC(=O)c1c[nH]nc1S(=O)(=O)N(C)[C@H](C)C[NH3+] ZINC000262747263 285971745 /nfs/dbraw/zinc/97/17/45/285971745.db2.gz MHFYDLHDQZFVBO-SSDOTTSWSA-N 1 0 290.345 -0.446 10 0 CBAERO CO[C@H]1C[C@@H](C(=O)N2C[C@@H]3CC[C@@H](O)[C@@H]3C2)[N@H+](C)C1 ZINC000329070720 286084851 /nfs/dbraw/zinc/08/48/51/286084851.db2.gz YPOVLLGKEILQOB-IEECTRCBSA-N 1 0 268.357 -0.065 10 0 CBAERO CO[C@H]1C[C@@H](C(N)=O)N(C(=O)C[N@H+](C)C(C)C)C1 ZINC000345052954 286087558 /nfs/dbraw/zinc/08/75/58/286087558.db2.gz ARUKXIVJPVFQIL-UWVGGRQHSA-N 1 0 257.334 -0.572 10 0 CBAERO CS(=O)(=O)N1CCN(C(=O)[C@H]2CCC[C@H]([NH3+])C2)CC1 ZINC000062085570 286610742 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JIRZQFOBPNCMRD-TUAOUCFPSA-N 1 0 255.362 -0.084 10 0 CBAERO [NH3+]Cc1cccc(S(=O)(=O)NCCN2CCOCC2)c1 ZINC000022223275 171379109 /nfs/dbraw/zinc/37/91/09/171379109.db2.gz BWFYHFMKNAVFMW-UHFFFAOYSA-N 1 0 299.396 -0.244 10 0 CBAERO CCN(CCC[NH3+])S(=O)(=O)N1CCOCC1 ZINC000034960186 171905039 /nfs/dbraw/zinc/90/50/39/171905039.db2.gz AKAINTVPNSKYMU-UHFFFAOYSA-N 1 0 251.352 -0.766 10 0 CBAERO C[C@@H]([NH2+]CCNS(C)(=O)=O)C(=O)NC(C)(C)C ZINC000035207948 172052719 /nfs/dbraw/zinc/05/27/19/172052719.db2.gz BXDGIDLXLBUCOS-MRVPVSSYSA-N 1 0 265.379 -0.572 10 0 CBAERO CC[C@@H](C)NC(=O)[C@@H](C)[NH2+]CCNS(C)(=O)=O ZINC000035207955 172053220 /nfs/dbraw/zinc/05/32/20/172053220.db2.gz HZYKUEUOKXQLDW-RKDXNWHRSA-N 1 0 265.379 -0.572 10 0 CBAERO O=C(NC[C@H](O)c1ccccc1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000035605438 172291559 /nfs/dbraw/zinc/29/15/59/172291559.db2.gz QUTIRNYJBNOBOG-TUAOUCFPSA-N 1 0 250.298 -0.441 10 0 CBAERO CS(=O)(=O)CC[C@H]([NH3+])C(=O)NCCc1ccco1 ZINC000035661767 172339505 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NS(=O)(=O)c1ccc(NCCN2CC[NH2+]CC2)cc1 ZINC000036279062 172570036 /nfs/dbraw/zinc/57/00/36/172570036.db2.gz XQFHSZGHMNACQY-UHFFFAOYSA-N 1 0 284.385 -0.349 10 0 CBAERO CC[C@H]1CN(S(=O)(=O)N2CCC[NH2+]CC2)CCO1 ZINC000036770242 172689189 /nfs/dbraw/zinc/68/91/89/172689189.db2.gz FHSGRKIRVYBHGD-NSHDSACASA-N 1 0 277.390 -0.363 10 0 CBAERO CNC(=O)CN(C)C[C@H](O)c1ccc(C[NH3+])cc1 ZINC000037270080 173082232 /nfs/dbraw/zinc/08/22/32/173082232.db2.gz TUESUAZYDFRENL-LBPRGKRZSA-N 1 0 251.330 -0.144 10 0 CBAERO NC(=O)CN(C(=O)c1ccco1)[C@H]1CCC[NH2+]C1 ZINC000037542136 173263744 /nfs/dbraw/zinc/26/37/44/173263744.db2.gz BBSASWWLEQGFML-VIFPVBQESA-N 1 0 251.286 -0.041 10 0 CBAERO NC(=O)CN(C1CC[NH2+]CC1)[C@H]1CCCCNC1=O ZINC000037542892 173263979 /nfs/dbraw/zinc/26/39/79/173263979.db2.gz VLJBTSLFQFWPRO-NSHDSACASA-N 1 0 268.361 -0.806 10 0 CBAERO Cn1cc(S(=O)(=O)NCC(C)(C)C[NH+](C)C)c(N)n1 ZINC000037558150 173270068 /nfs/dbraw/zinc/27/00/68/173270068.db2.gz DZYYWSRRSASSSU-UHFFFAOYSA-N 1 0 289.405 -0.132 10 0 CBAERO [NH3+]C1CCC(C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000037623064 173575884 /nfs/dbraw/zinc/57/58/84/173575884.db2.gz PAKOKQDBOZBLEV-UDNWOFFPSA-N 1 0 260.359 -0.193 10 0 CBAERO Cc1nn(C)c(NCCN2CC[NH+](C)CC2)c1N ZINC000037759563 173685314 /nfs/dbraw/zinc/68/53/14/173685314.db2.gz XUSPVRUJUUCHHZ-UHFFFAOYSA-N 1 0 252.366 -0.030 10 0 CBAERO C[C@@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)N1CCOCC1 ZINC000037803483 173743329 /nfs/dbraw/zinc/74/33/29/173743329.db2.gz FIMWOFVPQWXECZ-NXEZZACHSA-N 1 0 255.318 -0.817 10 0 CBAERO COC(=O)[C@@H]1CCCCN1C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000037804396 173744214 /nfs/dbraw/zinc/74/42/14/173744214.db2.gz FCDHNYLNJATHCZ-AEJSXWLSSA-N 1 0 256.302 -0.737 10 0 CBAERO CS(=O)(=O)NC1CCN(C(=O)C[NH2+]C2CC2)CC1 ZINC000037805740 173746659 /nfs/dbraw/zinc/74/66/59/173746659.db2.gz UINPPWHDQWPVQT-UHFFFAOYSA-N 1 0 275.374 -0.721 10 0 CBAERO COCCNC(=O)CN(C)C(=O)[C@H]1CCCC[NH2+]1 ZINC000037818107 173769110 /nfs/dbraw/zinc/76/91/10/173769110.db2.gz HDFGKUPIYXUYHX-SNVBAGLBSA-N 1 0 257.334 -0.651 10 0 CBAERO C[C@@H]([NH3+])C(=O)N1CCC[C@H](CNS(C)(=O)=O)C1 ZINC000037819976 173772109 /nfs/dbraw/zinc/77/21/09/173772109.db2.gz IOBACBWOBIYOGW-RKDXNWHRSA-N 1 0 263.363 -0.879 10 0 CBAERO O=S1(=O)CC[C@@H](C[NH2+]C[C@@H](O)COCC2CC2)C1 ZINC000037982393 173942222 /nfs/dbraw/zinc/94/22/22/173942222.db2.gz WAWJFWZJHBDOIQ-NWDGAFQWSA-N 1 0 277.386 -0.202 10 0 CBAERO C[C@@H](CNc1nn(C)c(=O)n(C)c1=O)[NH+]1CCCCC1 ZINC000038029286 174019795 /nfs/dbraw/zinc/01/97/95/174019795.db2.gz YXKMVPVEVQBHDU-JTQLQIEISA-N 1 0 281.360 -0.235 10 0 CBAERO CCN(C(=O)CN(C)CC(=O)N1CC[NH2+]CC1)C1CC1 ZINC000038031482 174025872 /nfs/dbraw/zinc/02/58/72/174025872.db2.gz RJUUJICTYOGIMO-UHFFFAOYSA-N 1 0 282.388 -0.639 10 0 CBAERO COC(=O)c1ccoc1CN(C)CC(=O)N1CC[NH2+]CC1 ZINC000038031413 174026144 /nfs/dbraw/zinc/02/61/44/174026144.db2.gz SKHRDAQXLLDJNX-UHFFFAOYSA-N 1 0 295.339 -0.070 10 0 CBAERO CCN(CCC[NH2+]CC(=O)NC1CC1)S(C)(=O)=O ZINC000038035797 174033804 /nfs/dbraw/zinc/03/38/04/174033804.db2.gz 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O=C(CCOC[C@@H]1CCCO1)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262317690 544520679 /nfs/dbraw/zinc/52/06/79/544520679.db2.gz QZOXSVMOTTWEAY-SRVKXCTJSA-N 1 0 272.345 -0.731 10 0 CBAERO CC(C)(C)n1cc(C(=O)NC[C@@H]2C[NH2+]C[C@@H]2O)cn1 ZINC000262277588 544520721 /nfs/dbraw/zinc/52/07/21/544520721.db2.gz NNKAISDIUDOTQS-ONGXEEELSA-N 1 0 266.345 -0.052 10 0 CBAERO CNC(=O)c1cccc(C(=O)NC[C@@H]2C[NH2+]C[C@@H]2O)c1 ZINC000262294469 544520761 /nfs/dbraw/zinc/52/07/61/544520761.db2.gz OXMVWWNCYDYMEF-RYUDHWBXSA-N 1 0 277.324 -0.644 10 0 CBAERO COc1ccccc1OCC(=O)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262313436 544520774 /nfs/dbraw/zinc/52/07/74/544520774.db2.gz QOLQOQMRPUTBJZ-QWRGUYRKSA-N 1 0 280.324 -0.230 10 0 CBAERO C[C@H](Oc1cccnc1)C(=O)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262272053 544520809 /nfs/dbraw/zinc/52/08/09/544520809.db2.gz NBNJKZFIOOOELO-UMNHJUIQSA-N 1 0 265.313 -0.455 10 0 CBAERO O=C(NC[C@H]1C[NH2+]C[C@@H]1O)c1cc(-c2ccco2)n[nH]1 ZINC000262266203 544520836 /nfs/dbraw/zinc/52/08/36/544520836.db2.gz 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C[C@@H]1C[NH2+]C[C@H]1C(=O)N1CCN(CC(=O)N(C)C)CC1 ZINC000111268139 419486541 /nfs/dbraw/zinc/48/65/41/419486541.db2.gz BESDOEVCPSFDPF-VXGBXAGGSA-N 1 0 282.388 -0.926 10 0 CBAERO CN(C)C(=O)CN1CCN(C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1 ZINC000070575960 419463628 /nfs/dbraw/zinc/46/36/28/419463628.db2.gz FGVFFFLELHNWGG-QWHCGFSZSA-N 1 0 296.415 -0.264 10 0 CBAERO CC[N@H+](CCO)CCNC(=O)NCC(=O)NCC1CC1 ZINC000187407526 419520238 /nfs/dbraw/zinc/52/02/38/419520238.db2.gz LOSFQHVGAGGQSW-UHFFFAOYSA-N 1 0 286.376 -0.874 10 0 CBAERO C[C@H]1C(=O)N(C)CCN1C(=O)NC[C@H]1CN(C)CCO1 ZINC000186566116 419523720 /nfs/dbraw/zinc/52/37/20/419523720.db2.gz FMJJBTXIHJQNJO-QWRGUYRKSA-N 1 0 284.360 -0.811 10 0 CBAERO C[C@@H]1[NH2+]CCC[C@H]1NC(=O)[C@@H]1CCCN1S(C)(=O)=O ZINC000193542833 419544569 /nfs/dbraw/zinc/54/45/69/419544569.db2.gz VKWLQWJWELVJTM-AXFHLTTASA-N 1 0 289.401 -0.333 10 0 CBAERO CCCS(=O)(=O)N1CCC[C@H]1C(=O)NC[C@@H](C)[NH3+] ZINC000194910373 419559070 /nfs/dbraw/zinc/55/90/70/419559070.db2.gz OCCJKKRBABULIJ-ZJUUUORDSA-N 1 0 277.390 -0.346 10 0 CBAERO O=C(NC[C@H](O)C[NH+]1CCCCC1)N[C@@H]1CCOC1 ZINC000179155371 419506095 /nfs/dbraw/zinc/50/60/95/419506095.db2.gz BJLRKCZSZRPABC-NEPJUHHUSA-N 1 0 271.361 -0.079 10 0 CBAERO COC(=O)CCNC(=O)C[NH2+][C@H](C)[C@@H]1CCCO1 ZINC000183118682 419510204 /nfs/dbraw/zinc/51/02/04/419510204.db2.gz TVLWAWXEAXQDRK-ZJUUUORDSA-N 1 0 258.318 -0.177 10 0 CBAERO COC(=O)CS(=O)(=O)N[C@@H]1CC[C@H](C[NH3+])C1 ZINC000382473107 544573326 /nfs/dbraw/zinc/57/33/26/544573326.db2.gz CAJRKMSAHVEXLU-JGVFFNPUSA-N 1 0 250.320 -0.794 10 0 CBAERO COC(=O)CNC(=O)[C@H](C)[NH2+][C@@H](C)[C@@H]1CCCO1 ZINC000183142591 419511547 /nfs/dbraw/zinc/51/15/47/419511547.db2.gz CNIDXISNVGHZLV-GUBZILKMSA-N 1 0 258.318 -0.179 10 0 CBAERO CNC(=O)[C@H]([NH2+]CC(=O)NC(=O)NCC(C)C)C(C)C ZINC000183661661 419512018 /nfs/dbraw/zinc/51/20/18/419512018.db2.gz VABYPNSZHIFKIF-LLVKDONJSA-N 1 0 286.376 -0.172 10 0 CBAERO CC(C)[C@@H]([NH3+])CC(=O)N1CC[C@@H](NS(C)(=O)=O)C1 ZINC000646019660 419581293 /nfs/dbraw/zinc/58/12/93/419581293.db2.gz SATPBRWRQVNMRL-ZJUUUORDSA-N 1 0 277.390 -0.490 10 0 CBAERO [NH3+]C1(CC(=O)N2CC[C@@H](N3CCOCC3)C2)CC1 ZINC000398074454 544583675 /nfs/dbraw/zinc/58/36/75/544583675.db2.gz KYEZGBRAAMQPBC-LLVKDONJSA-N 1 0 253.346 -0.199 10 0 CBAERO CC(C)[C@H]([NH3+])CC(=O)NCC(=O)N1CCOCC1 ZINC000310576744 419617565 /nfs/dbraw/zinc/61/75/65/419617565.db2.gz XDKDPJDUWGLJMZ-SNVBAGLBSA-N 1 0 257.334 -0.665 10 0 CBAERO COC[C@]1(C(=O)NC[C@@H]2CCC[C@H]2O)CC[NH2+]C1 ZINC000310954961 419619563 /nfs/dbraw/zinc/61/95/63/419619563.db2.gz OSBINIKALLAZAB-LOWVWBTDSA-N 1 0 256.346 -0.110 10 0 CBAERO CCC[C@H]([NH3+])C(=O)N[C@H]1CS(=O)(=O)C[C@@H]1OC ZINC000662636908 419662007 /nfs/dbraw/zinc/66/20/07/419662007.db2.gz BQHLNLVYNBQSLP-CIUDSAMLSA-N 1 0 264.347 -0.958 10 0 CBAERO CN1C[C@H](CNC(=O)[C@@H]2C[NH2+]C[C@H]2C(F)(F)F)CC1=O ZINC000662693908 419690110 /nfs/dbraw/zinc/69/01/10/419690110.db2.gz NAIUVJJRXKECQW-DJLDLDEBSA-N 1 0 293.289 -0.021 10 0 CBAERO 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COC[C@@H]([NH3+])C(=O)N(CCC(N)=O)Cc1ccccc1 ZINC000159303272 351962480 /nfs/dbraw/zinc/96/24/80/351962480.db2.gz DCPOVIGVWVEXKR-GFCCVEGCSA-N 1 0 279.340 -0.136 10 0 CBAERO CCOC(=O)C1CCN(C(=O)[C@H]([NH3+])COC)CC1 ZINC000159595637 351964392 /nfs/dbraw/zinc/96/43/92/351964392.db2.gz OVULOIXLJQASIN-SNVBAGLBSA-N 1 0 258.318 -0.238 10 0 CBAERO CCC[C@@H](C(=O)N[C@@H]1CCC(=O)NC1=O)[NH+](C)C ZINC000161583755 351974973 /nfs/dbraw/zinc/97/49/73/351974973.db2.gz SNIRWPAFTDGRKV-BDAKNGLRSA-N 1 0 255.318 -0.362 10 0 CBAERO COCCN1CC[N@H+](CCCC(=O)NC(N)=O)C[C@@H]1C ZINC000171570389 352012680 /nfs/dbraw/zinc/01/26/80/352012680.db2.gz JQNGPAXUTIEJLF-NSHDSACASA-N 1 0 286.376 -0.386 10 0 CBAERO [NH3+]Cc1ccc(C(=O)N2CCO[C@H](CO)C2)cc1 ZINC000167731128 351990415 /nfs/dbraw/zinc/99/04/15/351990415.db2.gz PBZUMFXIRNPVNA-LBPRGKRZSA-N 1 0 250.298 -0.021 10 0 CBAERO COC[C@H]([NH3+])C(=O)N1CCN(c2ccccn2)CC1 ZINC000167731285 351990776 /nfs/dbraw/zinc/99/07/76/351990776.db2.gz CJSMOEVSGVJFJJ-NSHDSACASA-N 1 0 264.329 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RILGRHSIEQPMMT-GWCFXTLKSA-N 1 0 268.361 -0.237 10 0 CBAERO CO[C@@H]1C[NH2+][C@](C)(C(=O)N2CCC[C@H](NC(C)=O)C2)C1 ZINC000637921897 357385845 /nfs/dbraw/zinc/38/58/45/357385845.db2.gz JBOMZTAJXMTYAD-OBJOEFQTSA-N 1 0 283.372 -0.120 10 0 CBAERO COC[C@]1(C(=O)N[C@H]2CCCNC2=O)CCCC[NH2+]1 ZINC000637957457 357390703 /nfs/dbraw/zinc/39/07/03/357390703.db2.gz GNYXIEUZHRMERA-GWCFXTLKSA-N 1 0 269.345 -0.460 10 0 CBAERO COC[C@]1(C(=O)N2CCO[C@H](CO)C2)CCCC[NH2+]1 ZINC000637985837 357394772 /nfs/dbraw/zinc/39/47/72/357394772.db2.gz GSBUFCVWODFXSS-AAEUAGOBSA-N 1 0 272.345 -0.635 10 0 CBAERO [NH3+][C@@H]1CCO[C@@H]1C(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000638074250 357411084 /nfs/dbraw/zinc/41/10/84/357411084.db2.gz KDYANYNUCJZOBM-TUAOUCFPSA-N 1 0 269.345 -0.964 10 0 CBAERO [NH3+]C[C@@]1(C(=O)N2CCn3ccnc3C2)CCCOC1 ZINC000638097927 357416130 /nfs/dbraw/zinc/41/61/30/357416130.db2.gz XQXWZVGVVZNLAX-ZDUSSCGKSA-N 1 0 264.329 -0.019 10 0 CBAERO CO[C@H]1C[NH2+][C@@](C)(C(=O)N2CCn3ccnc3C2)C1 ZINC000638095958 357416195 /nfs/dbraw/zinc/41/61/95/357416195.db2.gz DJXBIMYOVMZXPQ-ZWNOBZJWSA-N 1 0 264.329 -0.008 10 0 CBAERO CC[C@H](NC(C)=O)C(=O)N1CC[C@H]2OCC[NH2+][C@H]2C1 ZINC000638226956 357436854 /nfs/dbraw/zinc/43/68/54/357436854.db2.gz MCMKCVSYGVYWLM-SDDRHHMPSA-N 1 0 269.345 -0.510 10 0 CBAERO C[C@H]1O[C@@H](C)[C@@H](C)[C@H]1C(=O)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000638232676 357440085 /nfs/dbraw/zinc/44/00/85/357440085.db2.gz UGSBMYKZSQFIEW-KVJUNOMYSA-N 1 0 256.346 -0.258 10 0 CBAERO CCc1cc(C(=O)NC[C@@H]2C[NH2+]C[C@@H]2O)n(C)n1 ZINC000638233255 357440213 /nfs/dbraw/zinc/44/02/13/357440213.db2.gz VHFNZEYNAKSABI-KWQFWETISA-N 1 0 252.318 -0.707 10 0 CBAERO CC(=O)N[C@@H](CC(C)C)C(=O)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000638230694 357440280 /nfs/dbraw/zinc/44/02/80/357440280.db2.gz NNFDSYCHTPTUSY-SRVKXCTJSA-N 1 0 271.361 -0.766 10 0 CBAERO CN(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[NH2+]CCOC1 ZINC000638586789 357498919 /nfs/dbraw/zinc/49/89/19/357498919.db2.gz YSNLFDAJDWBQTO-MNOVXSKESA-N 1 0 269.345 -0.698 10 0 CBAERO CN1CCOC[C@@H]1CNC(=O)C[C@@H]1CCC[NH2+]C1 ZINC000638610321 357502642 /nfs/dbraw/zinc/50/26/42/357502642.db2.gz KAEDLTIHABKWGA-RYUDHWBXSA-N 1 0 255.362 -0.177 10 0 CBAERO CN(C(=O)C1(C[NH3+])CCOCC1)[C@H]1C[C@@H](C(N)=O)C1 ZINC000638696750 357522056 /nfs/dbraw/zinc/52/20/56/357522056.db2.gz DQDORJWMONYYHJ-AOOOYVTPSA-N 1 0 269.345 -0.536 10 0 CBAERO O=C(N[C@@H]1CCN(C2CCC2)C1=O)[C@@H]1C[NH2+]CCOC1 ZINC000638799201 357531731 /nfs/dbraw/zinc/53/17/31/357531731.db2.gz MMALGSJDPZCBJT-ZYHUDNBSSA-N 1 0 281.356 -0.508 10 0 CBAERO COC[C@H]([NH3+])C(=O)N[C@@H]1CCN(C2CCC2)C1=O ZINC000638800018 357532031 /nfs/dbraw/zinc/53/20/31/357532031.db2.gz RSUSAWDVJFNCNO-VHSXEESVSA-N 1 0 255.318 -0.770 10 0 CBAERO CCN1CC[C@@H](NC(=O)[C@]2(COC)CCC[NH2+]2)C1=O ZINC000638826019 357535784 /nfs/dbraw/zinc/53/57/84/357535784.db2.gz KCTDMXGFACXTII-ZWNOBZJWSA-N 1 0 269.345 -0.508 10 0 CBAERO C[C@@H]1CN(C(=O)CCN2C(=O)CCC2=O)C[C@H]1C[NH3+] ZINC000638889336 357539854 /nfs/dbraw/zinc/53/98/54/357539854.db2.gz QAAZVAJJXACDEB-NXEZZACHSA-N 1 0 267.329 -0.421 10 0 CBAERO C[C@H]1CN(C(=O)CN2CSCC2=O)C[C@@H]1C[NH3+] ZINC000638887885 357540450 /nfs/dbraw/zinc/54/04/50/357540450.db2.gz QSVQCRMPTKEODB-IUCAKERBSA-N 1 0 257.359 -0.428 10 0 CBAERO C[C@@H]1CN(C(=O)[C@@H]2CCCCN2S(C)(=O)=O)C[C@H]1[NH3+] ZINC000643600360 357792188 /nfs/dbraw/zinc/79/21/88/357792188.db2.gz MPBZFBJCGRRAJW-MXWKQRLJSA-N 1 0 289.401 -0.394 10 0 CBAERO C[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(C3CC3)C2)C[C@@H]1[NH3+] ZINC000643600543 357792470 /nfs/dbraw/zinc/79/24/70/357792470.db2.gz FCMGXZZSLLYCJY-KKZNHRDASA-N 1 0 251.330 -0.197 10 0 CBAERO COC[C@]1(C(=O)N(C)CC(=O)N2CCCC2)CCC[NH2+]1 ZINC000643623847 357794966 /nfs/dbraw/zinc/79/49/66/357794966.db2.gz DGMPKWXJJQZJNG-AWEZNQCLSA-N 1 0 283.372 -0.164 10 0 CBAERO COC[C@@]1(C(=O)NCC(=O)N2CCCCC2)CCC[NH2+]1 ZINC000643635832 357797303 /nfs/dbraw/zinc/79/73/03/357797303.db2.gz WZGTWUFHYGJGGT-CQSZACIVSA-N 1 0 283.372 -0.116 10 0 CBAERO CNC(=O)[C@H]1CCCCN1C(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643638483 357797834 /nfs/dbraw/zinc/79/78/34/357797834.db2.gz AFEZVEPJRJFAMF-GHMZBOCLSA-N 1 0 269.345 -0.651 10 0 CBAERO O=C(CCNC(=O)[C@@H]1C[NH2+]CCOC1)N1CCCCC1 ZINC000643634430 357797889 /nfs/dbraw/zinc/79/78/89/357797889.db2.gz IUDITEQSKXNMCC-GFCCVEGCSA-N 1 0 283.372 -0.259 10 0 CBAERO COC[C@]1(C(=O)N2CCC(CC(N)=O)CC2)CCC[NH2+]1 ZINC000643640315 357798755 /nfs/dbraw/zinc/79/87/55/357798755.db2.gz BXUWMXPPWDANRW-AWEZNQCLSA-N 1 0 283.372 -0.131 10 0 CBAERO Cc1nn(C)c(C)c1CNC(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643639644 357798768 /nfs/dbraw/zinc/79/87/68/357798768.db2.gz XHSBUQSCHKGBSE-LLVKDONJSA-N 1 0 266.345 -0.111 10 0 CBAERO O=C(NC1CC1)[C@@H]1CCCN1C(=O)[C@H]1C[NH2+]CCOC1 ZINC000643641214 357798888 /nfs/dbraw/zinc/79/88/88/357798888.db2.gz KBXVVGZMBOFPLF-JQWIXIFHSA-N 1 0 281.356 -0.508 10 0 CBAERO CNC(=O)CCCNC(=O)[C@]1(COC)CCC[NH2+]1 ZINC000643645871 357799767 /nfs/dbraw/zinc/79/97/67/357799767.db2.gz MWQFPBXUDPJKIA-GFCCVEGCSA-N 1 0 257.334 -0.603 10 0 CBAERO C[C@@H](CN1CCCC1=O)NC(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643650147 357800995 /nfs/dbraw/zinc/80/09/95/357800995.db2.gz WWLWFPMSNJUATJ-WDEREUQCSA-N 1 0 269.345 -0.651 10 0 CBAERO CCNC(=O)CN(C)C(=O)C1(CCOC)CC[NH2+]CC1 ZINC000643648487 357801020 /nfs/dbraw/zinc/80/10/20/357801020.db2.gz FCPPYZSUMOORNF-UHFFFAOYSA-N 1 0 285.388 -0.013 10 0 CBAERO COCCCN(CCOC)C(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643650846 357801639 /nfs/dbraw/zinc/80/16/39/357801639.db2.gz SIWPUGCMTOIORP-GFCCVEGCSA-N 1 0 274.361 -0.266 10 0 CBAERO COC[C@@]1(C(=O)N[C@H]2CC(=O)N(C)C2)CCC[NH2+]1 ZINC000643666784 357803754 /nfs/dbraw/zinc/80/37/54/357803754.db2.gz RTRBLVCLTWWVAU-JOYOIKCWSA-N 1 0 255.318 -0.898 10 0 CBAERO NC(=O)[C@H]1CCCCN1C(=O)C[C@@H]1C[NH2+]CCO1 ZINC000091300589 283345943 /nfs/dbraw/zinc/34/59/43/283345943.db2.gz AFQBYVADJZCOKU-NXEZZACHSA-N 1 0 255.318 -0.769 10 0 CBAERO CNC(=O)NC(=O)[C@H](C)N1C[C@@H]2CC[C@@H]([NH3+])[C@@H]2C1 ZINC000261590075 283364913 /nfs/dbraw/zinc/36/49/13/283364913.db2.gz WSIQAPJEGNFCKE-AXTSPUMRSA-N 1 0 254.334 -0.500 10 0 CBAERO COC(=O)C[C@H](NC(=O)[C@H]1CCC[C@H]([NH3+])C1)C(=O)OC ZINC000262280916 291153626 /nfs/dbraw/zinc/15/36/26/291153626.db2.gz LAWBMMYRZBJVOW-GUBZILKMSA-N 1 0 286.328 -0.275 10 0 CBAERO COC(=O)C[C@H](NC(=O)[C@@H]1CCC[C@@H]([NH3+])C1)C(=O)OC ZINC000262280915 291153242 /nfs/dbraw/zinc/15/32/42/291153242.db2.gz LAWBMMYRZBJVOW-BBBLOLIVSA-N 1 0 286.328 -0.275 10 0 CBAERO C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NC[C@]2(O)CCOC2)C1 ZINC000341657112 216054406 /nfs/dbraw/zinc/05/44/06/216054406.db2.gz YWPMXKKTBUFPQF-NQBHXWOUSA-N 1 0 271.361 -0.080 10 0 CBAERO CCC[C@@H]([NH3+])C(=O)N1CCO[C@H](CNC(C)=O)C1 ZINC000262699249 283525330 /nfs/dbraw/zinc/52/53/30/283525330.db2.gz GJWRNNJHPHYTII-GHMZBOCLSA-N 1 0 257.334 -0.523 10 0 CBAERO [NH3+][C@@H]1CCC[C@H]1C(=O)N1CCN2C(=O)NC[C@@H]2C1 ZINC000091755069 283583982 /nfs/dbraw/zinc/58/39/82/283583982.db2.gz WPJVPSLTGBQCOJ-OPRDCNLKSA-N 1 0 252.318 -0.650 10 0 CBAERO C[NH2+]C[C@H]1CCCN1CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000226428159 283600242 /nfs/dbraw/zinc/60/02/42/283600242.db2.gz IWBTWNLZTLYNPS-VXGBXAGGSA-N 1 0 282.388 -0.606 10 0 CBAERO C[N@@H+]1CCO[C@@H]2CN(c3nnc(Cl)cc3C(N)=O)C[C@H]21 ZINC000301659316 201120993 /nfs/dbraw/zinc/12/09/93/201120993.db2.gz MCQFDELRYYTECX-RKDXNWHRSA-N 1 0 297.746 -0.252 10 0 CBAERO C[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2CCC[N@@H+]2C[C@@H]1C ZINC000247506818 299337445 /nfs/dbraw/zinc/33/74/45/299337445.db2.gz VLLIQAHPVNTFIJ-GARJFASQSA-N 1 0 289.401 -0.381 10 0 CBAERO COC(=O)[C@@H]1CS(=O)(=O)CCN1C[C@@H]1CCC[NH2+]C1 ZINC000262040374 284142330 /nfs/dbraw/zinc/14/23/30/284142330.db2.gz YFQSMWDYQPOQGN-MNOVXSKESA-N 1 0 290.385 -0.742 10 0 CBAERO C[NH2+][C@@H]1CCN(CC(=O)N2CCC[C@@H](C(N)=O)C2)C1 ZINC000226411323 189775217 /nfs/dbraw/zinc/77/52/17/189775217.db2.gz ROSZTBNEEVQEQQ-GHMZBOCLSA-N 1 0 268.361 -0.996 10 0 CBAERO Cc1cn([C@@H]2C[C@@H]([NH+](C)C)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000017215880 372755178 /nfs/dbraw/zinc/75/51/78/372755178.db2.gz MOGRRYAKLPVBAF-BBBLOLIVSA-N 1 0 269.301 -0.945 10 0 CBAERO CCOC[C@H](O)C[NH+]1CCN(CCC(=O)OC)CC1 ZINC000113164010 372789022 /nfs/dbraw/zinc/78/90/22/372789022.db2.gz SOTBOVXPBOTWQU-GFCCVEGCSA-N 1 0 274.361 -0.436 10 0 CBAERO COC(=O)CNC(=O)C[N@@H+]1CCC[C@@H](Cn2cncn2)C1 ZINC000105919576 372783167 /nfs/dbraw/zinc/78/31/67/372783167.db2.gz NTXIUZDMSRGOOF-LLVKDONJSA-N 1 0 295.343 -0.721 10 0 CBAERO Cc1ccc(S(N)(=O)=O)cc1C(=O)N[C@@H]1CC[NH2+]C1 ZINC000178454736 372837864 /nfs/dbraw/zinc/83/78/64/372837864.db2.gz BNOYRBSBGCVFOF-SECBINFHSA-N 1 0 283.353 -0.266 10 0 CBAERO O=C(CN1C[C@H](O)C[C@@H]1CO)NCc1ccco1 ZINC000179179481 372843252 /nfs/dbraw/zinc/84/32/52/372843252.db2.gz RNPDANSRLCWBJN-NXEZZACHSA-N 1 0 254.286 -0.677 10 0 CBAERO Cc1cc(NC(=O)CN2C[C@H](O)C[C@@H]2CO)on1 ZINC000179170451 372843662 /nfs/dbraw/zinc/84/36/62/372843662.db2.gz IPZJSKJDZOUPPU-RKDXNWHRSA-N 1 0 255.274 -0.651 10 0 CBAERO C[C@@H]1C[NH2+]C[C@H]1C(=O)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000223893500 372876665 /nfs/dbraw/zinc/87/66/65/372876665.db2.gz 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HCGVFFCVVNBCHU-SNVBAGLBSA-N 1 0 256.327 -0.099 10 0 CBAERO Nc1ncn(CC(=O)N[C@@H]2CC[N@@H+]3CCC[C@H]23)n1 ZINC000049562909 527573398 /nfs/dbraw/zinc/57/33/98/527573398.db2.gz QDVGTUWSLIYECD-RKDXNWHRSA-N 1 0 250.306 -0.787 10 0 CBAERO C[NH+](C)C[C@H](O)Cn1cc(Br)c(N)n1 ZINC000393692792 570276931 /nfs/dbraw/zinc/27/69/31/570276931.db2.gz YUANEJSQZUQBSP-LURJTMIESA-N 1 0 263.139 -0.019 10 0 CBAERO CC(C)C[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] ZINC000001576269 560182530 /nfs/dbraw/zinc/18/25/30/560182530.db2.gz WYBVBIHNJWOLCJ-DTWKUNHWSA-N 1 0 287.364 -0.808 10 0 endogenous,in-vitro CBAERO CC(C)[C@@](O)(C(=O)OCC1=CC[N@@H+]2CC[C@@H](O)[C@@H]12)[C@H](C)O ZINC000004082010 560193340 /nfs/dbraw/zinc/19/33/40/560193340.db2.gz SFVVQRJOGUKCEG-ZGFBFQLVSA-N 1 0 299.367 -0.327 10 0 biogenic,in-vitro CBAERO CC(C)[C@](O)(C(=O)O[C@@H]1CC[N@@H+]2CC=C(CO)[C@H]12)[C@@H](C)O ZINC000004098668 560195987 /nfs/dbraw/zinc/19/59/87/560195987.db2.gz OMMHYUSJYAJBDU-BPGGGUHBSA-N 1 0 299.367 -0.327 10 0 in-vitro CBAERO CC(C)(C)OC(=O)N[C@@H]1CS(=O)(=O)[C@@H]2C[NH2+]C[C@H]12 ZINC000207212852 570380801 /nfs/dbraw/zinc/38/08/01/570380801.db2.gz HPQSKLZMAPCWBI-IWSPIJDZSA-N 1 0 276.358 -0.104 10 0 CBAERO CC[C@H](C)[C@@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] ZINC000005706876 574412559 /nfs/dbraw/zinc/41/25/59/574412559.db2.gz QYLJIYOGHRGUIH-DJLDLDEBSA-N 1 0 287.364 -0.808 10 0 endogenous,in-vitro CBAERO CC(C)(CNC(=O)[C@H]1CCC[C@H]([NH3+])C1)NS(C)(=O)=O ZINC000111735888 582115394 /nfs/dbraw/zinc/11/53/94/582115394.db2.gz IDPVTWSYZUDMJK-UWVGGRQHSA-N 1 0 291.417 -0.052 10 0 CBAERO [NH3+]C1(C(=O)NCC(=O)NCc2ccccc2)CCOCC1 ZINC000132208299 582123767 /nfs/dbraw/zinc/12/37/67/582123767.db2.gz ZLALLAUWBFOXCO-UHFFFAOYSA-N 1 0 291.351 -0.073 10 0 CBAERO CC[C@H]1CN(Cn2ncn(C)c2=O)CC[N@@H+]1CCOC ZINC000132818969 582124249 /nfs/dbraw/zinc/12/42/49/582124249.db2.gz OGYKAZHPGUMRLS-LBPRGKRZSA-N 1 0 283.376 -0.418 10 0 CBAERO CCOC(=O)[C@H](C)NC(=O)C1(C[NH3+])CCOCC1 ZINC000138180205 582126283 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CO[C@@H]1CC[N@@H+]([C@H]2CCC[C@H]2NCc2nnn(C)n2)C1 ZINC000886082558 584430850 /nfs/dbraw/zinc/43/08/50/584430850.db2.gz OPOGIKPYLURPHP-UTUOFQBUSA-N 1 0 280.376 -0.059 10 0 CBAERO CC(C)(C)[N@@H+]1CC[C@@H]1C(=O)NC[C@@H](O)CN1CCOCC1 ZINC000895663000 584683866 /nfs/dbraw/zinc/68/38/66/584683866.db2.gz IEESUUJYJOTJEK-CHWSQXEVSA-N 1 0 299.415 -0.332 10 0 CBAERO C[N@@H+]1C[C@H](O)C[C@]1(C)C(=O)NC[C@@H](O)C(C)(C)C ZINC000901071940 584845092 /nfs/dbraw/zinc/84/50/92/584845092.db2.gz KVZGXVZSZWREQP-GIPNMCIBSA-N 1 0 258.362 -0.035 10 0 CBAERO O=C(NC[C@H](O)C(F)(F)F)[C@H]1C[NH2+]CCOC1 ZINC000700476226 656175898 /nfs/dbraw/zinc/17/58/98/656175898.db2.gz NDVNVOUIEVQNMK-BQBZGAKWSA-N 1 0 256.224 -0.738 10 0 CBAERO CO[C@@](C)(C[NH2+][C@@H]1CS(=O)(=O)C[C@H]1O)C1CC1 ZINC000700523167 656176149 /nfs/dbraw/zinc/17/61/49/656176149.db2.gz NHHYXWQXZUYMKC-MXWKQRLJSA-N 1 0 263.359 -0.451 10 0 CBAERO C[C@H]1CSC[C@H]1[NH2+][C@@H]1CS(=O)(=O)C[C@H]1O ZINC000700599452 656176636 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CO[C@H]1C[NH2+][C@@H](C(=O)NCC(=O)NCc2ccccc2)C1 ZINC000040636671 656005650 /nfs/dbraw/zinc/00/56/50/656005650.db2.gz HYFOMFIHDATPMK-CHWSQXEVSA-N 1 0 291.351 -0.204 10 0 CBAERO Cn1cnc(S(=O)(=O)NC2C[C@H]3CC[C@@H](C2)[NH2+]3)c1 ZINC000052096585 656023491 /nfs/dbraw/zinc/02/34/91/656023491.db2.gz AMDQSBCMMUOHDS-ULKQDVFKSA-N 1 0 270.358 -0.019 10 0 CBAERO COCC[C@@H]([NH3+])C(=O)N1CCCC[C@H]1C(=O)OC ZINC000052808465 656024713 /nfs/dbraw/zinc/02/47/13/656024713.db2.gz JPAQAPGSOKNUKN-ZJUUUORDSA-N 1 0 258.318 -0.096 10 0 CBAERO COCC[C@H]([NH3+])C(=O)N1CCCC[C@H]1C(=O)OC ZINC000052808464 656025014 /nfs/dbraw/zinc/02/50/14/656025014.db2.gz JPAQAPGSOKNUKN-UWVGGRQHSA-N 1 0 258.318 -0.096 10 0 CBAERO Cc1nc2c(c(=O)n1C)CN(C[C@@]1(O)CCC[NH2+]C1)C2 ZINC000072436512 656042011 /nfs/dbraw/zinc/04/20/11/656042011.db2.gz ASYFNARRDLASPW-CQSZACIVSA-N 1 0 278.356 -0.481 10 0 CBAERO CC[C@H](C)[C@@H]([NH3+])C(=O)N(C)CCS(C)(=O)=O ZINC000086855266 656052060 /nfs/dbraw/zinc/05/20/60/656052060.db2.gz NIWPJWGDRMZGLQ-DTWKUNHWSA-N 1 0 250.364 -0.137 10 0 CBAERO C(c1nc([C@H]2CN3CCN2CC3)no1)[C@H]1CSCC[NH2+]1 ZINC000094506450 656060983 /nfs/dbraw/zinc/06/09/83/656060983.db2.gz GHFWXGHIHGGVQI-WDEREUQCSA-N 1 0 295.412 -0.011 10 0 CBAERO COC(=O)[C@H]1C[N@H+](CCC(=O)NC(N)=O)C[C@H]1C ZINC000094996718 656061631 /nfs/dbraw/zinc/06/16/31/656061631.db2.gz XOKYYWWQRACLQN-SFYZADRCSA-N 1 0 257.290 -0.688 10 0 CBAERO CC(C)(C)[NH2+]CCC(=O)N1CCOC[C@H]1C(N)=O ZINC000129499634 656068776 /nfs/dbraw/zinc/06/87/76/656068776.db2.gz VBBVCPJBZHESRJ-VIFPVBQESA-N 1 0 257.334 -0.523 10 0 CBAERO C[NH+](C)C[C@@H]1CN(CN2C(=O)CC(C)(C)C2=O)CCO1 ZINC000153000160 656071244 /nfs/dbraw/zinc/07/12/44/656071244.db2.gz GGYZWVDYQNRANY-LLVKDONJSA-N 1 0 283.372 -0.009 10 0 CBAERO C[C@@H]1CN(C(=O)CN2CCO[C@H](C[NH+](C)C)C2)CCO1 ZINC000171637291 656083912 /nfs/dbraw/zinc/08/39/12/656083912.db2.gz HAMAXJFKTCYSHG-CHWSQXEVSA-N 1 0 285.388 -0.504 10 0 CBAERO CC[N@@H+]1CCC[C@H]1CN(C)CN1C(=O)C(=O)N(C)C1=O ZINC000177160627 656087955 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10 0 CBAERO CCC[C@@H]([NH3+])C(=O)NCCCNS(=O)(=O)CC ZINC000236943768 656116102 /nfs/dbraw/zinc/11/61/02/656116102.db2.gz IEMKYHXJWBNMHP-SECBINFHSA-N 1 0 265.379 -0.441 10 0 CBAERO COCC[NH2+]CC(=O)NC[C@@H](C)N1CCOCC1 ZINC000237188403 656116172 /nfs/dbraw/zinc/11/61/72/656116172.db2.gz ONGRDJFYCJNKBA-LLVKDONJSA-N 1 0 259.350 -0.941 10 0 CBAERO [NH3+]C[C@H]1CCC[C@@H]1NC(=O)CCC(=O)N1CCOCC1 ZINC000238062028 656116743 /nfs/dbraw/zinc/11/67/43/656116743.db2.gz NYPPLNDQXZQPSW-NEPJUHHUSA-N 1 0 283.372 -0.131 10 0 CBAERO C[C@@H](CNC(=O)C[C@@H]1CSCC[NH2+]1)N1CCOCC1 ZINC000237552818 656116818 /nfs/dbraw/zinc/11/68/18/656116818.db2.gz MOEUJDIBNFXULE-NWDGAFQWSA-N 1 0 287.429 -0.082 10 0 CBAERO C[C@H]1C[N@@H+]2CCC[C@H]2CN1CN1C(=O)C(=O)N(C)C1=O ZINC000246972435 656119425 /nfs/dbraw/zinc/11/94/25/656119425.db2.gz GSZHMHMEBQAATH-UWVGGRQHSA-N 1 0 280.328 -0.467 10 0 CBAERO Cc1c(S(=O)(=O)N2CCC[C@H]2C[NH3+])cnn1C ZINC000261548288 656124678 /nfs/dbraw/zinc/12/46/78/656124678.db2.gz 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C[NH2+]CCc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000006066926 170173456 /nfs/dbraw/zinc/17/34/56/170173456.db2.gz GSFPZJQNMMHOQO-NBUQLFNLSA-N 1 0 297.351 -0.345 10 0 CBAERO O=C([C@H]1CCCO1)N1CCC[C@@H]1C(=O)N1CC[NH2+]CC1 ZINC000020184161 171046998 /nfs/dbraw/zinc/04/69/98/171046998.db2.gz ZUVZEXDKBHSEDY-VXGBXAGGSA-N 1 0 281.356 -0.412 10 0 CBAERO O=C([C@@H]1CCCO1)N1CCC[C@H]1C(=O)N1CC[NH2+]CC1 ZINC000020184162 171047297 /nfs/dbraw/zinc/04/72/97/171047297.db2.gz ZUVZEXDKBHSEDY-RYUDHWBXSA-N 1 0 281.356 -0.412 10 0 CBAERO [NH3+]CCCNS(=O)(=O)c1ccc2c(c1)CC(=O)N2 ZINC000020224169 171086693 /nfs/dbraw/zinc/08/66/93/171086693.db2.gz JKROJNSQHJPONU-UHFFFAOYSA-N 1 0 269.326 -0.192 10 0 CBAERO Cc1cccnc1NS(=O)(=O)N1CC[NH2+]CC1 ZINC000020247281 171099740 /nfs/dbraw/zinc/09/97/40/171099740.db2.gz JNSUYGOROXEGBU-UHFFFAOYSA-N 1 0 256.331 -0.048 10 0 CBAERO NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc(C[NH3+])c1 ZINC000020294631 171135472 /nfs/dbraw/zinc/13/54/72/171135472.db2.gz 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CCCCCNC(=O)[C@@H](C)[NH2+]CCNS(C)(=O)=O ZINC000035207959 172052982 /nfs/dbraw/zinc/05/29/82/172052982.db2.gz IHKSTCOSUOSEEZ-SNVBAGLBSA-N 1 0 279.406 -0.180 10 0 CBAERO O=S1(=O)CC[C@H]([NH2+]C2CCS(=O)(=O)CC2)C1 ZINC000035652089 172329091 /nfs/dbraw/zinc/32/90/91/172329091.db2.gz YAQAWEQBKGYHFI-VIFPVBQESA-N 1 0 267.372 -0.660 10 0 CBAERO C[C@@H](NS(=O)(=O)N1CCOCC1)[C@@H]1CCCC[NH2+]1 ZINC000035691641 172360174 /nfs/dbraw/zinc/36/01/74/172360174.db2.gz XWPIZNYXBZCEFH-MNOVXSKESA-N 1 0 277.390 -0.316 10 0 CBAERO C[C@H](NC(=O)C(=O)N1CC[NH2+]CC1)[C@H]1CCCO1 ZINC000035735322 172387685 /nfs/dbraw/zinc/38/76/85/172387685.db2.gz PPGQHUHPIRAMRZ-VHSXEESVSA-N 1 0 255.318 -0.898 10 0 CBAERO Nc1ccc(C(=O)NCC(=O)N2CCC[NH2+]CC2)cc1 ZINC000035738343 172391610 /nfs/dbraw/zinc/39/16/10/172391610.db2.gz QWEZMWDGRKFFEZ-UHFFFAOYSA-N 1 0 276.340 -0.180 10 0 CBAERO [NH3+][C@@H]1C[C@H]1NS(=O)(=O)c1ccc2c(c1)CC(=O)N2 ZINC000036264553 172558020 /nfs/dbraw/zinc/55/80/20/172558020.db2.gz MWCUSBVJOMYVSV-PSASIEDQSA-N 1 0 267.310 -0.441 10 0 CBAERO COC(=O)c1ccccc1S(=O)(=O)N[C@@H]1C[C@H]1[NH3+] ZINC000036264960 172558994 /nfs/dbraw/zinc/55/89/94/172558994.db2.gz PJYKFCQOGDVYCX-RKDXNWHRSA-N 1 0 270.310 -0.149 10 0 CBAERO CN([C@@H]1C[NH2+]C[C@H]1O)S(=O)(=O)c1ccc(F)cc1 ZINC000036267072 172561863 /nfs/dbraw/zinc/56/18/63/172561863.db2.gz INCYYNVMALQWKU-GHMZBOCLSA-N 1 0 274.317 -0.221 10 0 CBAERO CN([C@@H]1C[NH2+]C[C@H]1O)S(=O)(=O)c1cc(F)ccc1F ZINC000036267035 172562170 /nfs/dbraw/zinc/56/21/70/172562170.db2.gz RDQKLZCTNBYLKM-NXEZZACHSA-N 1 0 292.307 -0.082 10 0 CBAERO CC[C@H]1COCCN1C(=O)[C@@H](C)N1CC[NH2+]CC1 ZINC000036327670 172611102 /nfs/dbraw/zinc/61/11/02/172611102.db2.gz UBMRSGXSXGCDCI-NEPJUHHUSA-N 1 0 255.362 -0.083 10 0 CBAERO COC1CC[NH+](C[C@H](O)Cn2cc(N)cn2)CC1 ZINC000037265607 173074041 /nfs/dbraw/zinc/07/40/41/173074041.db2.gz DCVOSGMZAAXKQK-NSHDSACASA-N 1 0 254.334 -0.063 10 0 CBAERO CN(CC(N)=O)C(=O)COc1ccc(C[NH3+])cc1 ZINC000037268435 173080359 /nfs/dbraw/zinc/08/03/59/173080359.db2.gz NLNKXESHDRFDFD-UHFFFAOYSA-N 1 0 251.286 -0.532 10 0 CBAERO NC(=O)CN([C@@H]1CC[NH2+]C1)S(=O)(=O)c1ccccc1 ZINC000037540267 173262133 /nfs/dbraw/zinc/26/21/33/173262133.db2.gz SFFHSSMGPIWUBD-SNVBAGLBSA-N 1 0 283.353 -0.476 10 0 CBAERO COC(=O)C[C@@H](C)N(CC(N)=O)C1CC[NH2+]CC1 ZINC000037543130 173263662 /nfs/dbraw/zinc/26/36/62/173263662.db2.gz NKNPTXOPWXULRU-SECBINFHSA-N 1 0 257.334 -0.523 10 0 CBAERO [NH3+]C1CCC(C(=O)N[C@H]2CCS(=O)(=O)C2)CC1 ZINC000037623065 173575834 /nfs/dbraw/zinc/57/58/34/173575834.db2.gz PAKOKQDBOZBLEV-RTBKNWGFSA-N 1 0 260.359 -0.193 10 0 CBAERO CS(=O)(=O)NCCNC(=O)C[NH2+]C1CCCC1 ZINC000037626275 173576917 /nfs/dbraw/zinc/57/69/17/173576917.db2.gz DTOWFBNVILFNJA-UHFFFAOYSA-N 1 0 263.363 -0.816 10 0 CBAERO C[NH2+]CC(=O)Nc1cnn(CC(=O)NC2CC2)c1 ZINC000037770842 173702772 /nfs/dbraw/zinc/70/27/72/173702772.db2.gz BUQIRSVWJFQEDR-UHFFFAOYSA-N 1 0 251.290 -0.680 10 0 CBAERO CCC[C@@H]([NH3+])C(=O)N1CCN(C(=O)COC)CC1 ZINC000037814563 173762999 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