smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)n(CC[N@@H+]2CC[C@H](CO)[C@@H](O)C2)c(=O)[nH]1 ZINC001529127006 894342924 /nfs/dbraw/zinc/34/29/24/894342924.db2.gz WRTUVUVTZBOCMD-MNOVXSKESA-N 1 0 283.328 -1.068 50 0 CAAARO COCC[NH2+]CCn1cnc2c1c(=O)[nH]c(=O)n2C ZINC000008642328 230370610 /nfs/dbraw/zinc/37/06/10/230370610.db2.gz DDPBRDUFSUHSTO-UHFFFAOYSA-N 1 0 267.289 -1.341 50 0 biogenic CAAARO [NH3+][C@@H]1C[C@H](n2cnc3c2nc[nH]c3=O)O[C@@H]1CO ZINC000095642861 185017307 /nfs/dbraw/zinc/01/73/07/185017307.db2.gz CHWLAIBBKPETPZ-FSDSQADBSA-N 1 0 251.246 -1.273 50 0 CAAARO C[C@@H]1C[NH2+]CCN1C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O ZINC000124658524 187147751 /nfs/dbraw/zinc/14/77/51/187147751.db2.gz BTMDMEFVWNVQEN-ORAHPGNNSA-N 1 0 292.339 -1.083 50 0 CAAARO C[C@H]1C[NH2+]CCN1C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O ZINC000125795559 187200441 /nfs/dbraw/zinc/20/04/41/187200441.db2.gz BTMDMEFVWNVQEN-YEZKRMTDSA-N 1 0 292.339 -1.083 50 0 CAAARO C[C@H]1C[NH2+]CCN1C(=O)Cn1ccc(=O)n(C)c1=O ZINC000126444083 187240244 /nfs/dbraw/zinc/24/02/44/187240244.db2.gz KUEMHBKLZSAADF-VIFPVBQESA-N 1 0 266.301 -1.633 50 0 CAAARO CNS(=O)(=O)N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000351937693 530020706 /nfs/dbraw/zinc/02/07/06/530020706.db2.gz VEFDHSYWPWWZFP-UHFFFAOYSA-N 1 0 290.389 -1.309 50 0 CAAARO Cn1c2[nH]c(N3CCC[NH2+]CC3)nc2c(=O)n(C)c1=O ZINC000003716229 282608248 /nfs/dbraw/zinc/60/82/48/282608248.db2.gz MYWZLNSGAJEJRX-UHFFFAOYSA-N 1 0 278.316 -1.240 50 0 CAAARO COCC[N@H+](C)C[C@@H]1CN(C(=O)CO)C[C@@H]1CO ZINC000091416503 180149690 /nfs/dbraw/zinc/14/96/90/180149690.db2.gz WZGWOHVHKVGUBV-GHMZBOCLSA-N 1 0 260.334 -1.376 50 0 CAAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1S(=O)(=O)N1CCCCC1 ZINC000067956000 283418525 /nfs/dbraw/zinc/41/85/25/283418525.db2.gz WGGWPIPGLZTYNM-ZJUUUORDSA-N 1 0 290.389 -1.135 50 0 CAAARO COCc1cc(=O)n2nc(N3CC[NH2+]CC3)[nH]c2n1 ZINC000216697980 189706460 /nfs/dbraw/zinc/70/64/60/189706460.db2.gz IFXKDTYGLIQECX-UHFFFAOYSA-N 1 0 264.289 -1.026 50 0 CAAARO O=C([C@H]1C[NH2+]CCO1)N1CCC[C@H](N2CCNCC2=O)C1 ZINC000186701159 296137623 /nfs/dbraw/zinc/13/76/23/296137623.db2.gz DIVXILNKICGIJA-NWDGAFQWSA-N 1 0 296.371 -1.602 50 0 CAAARO CCOC(=O)NC(=O)c1cn(CC[NH+](C)C)c(=O)[nH]c1=O ZINC000000481078 372750252 /nfs/dbraw/zinc/75/02/52/372750252.db2.gz MEQJDQPPIIAXGE-UHFFFAOYSA-N 1 0 298.299 -1.016 50 0 CAAARO Cn1c2nc(N3CC[NH2+]CC3)n(CCO)c2c(=O)[nH]c1=O ZINC000000390141 372751162 /nfs/dbraw/zinc/75/11/62/372751162.db2.gz JZBGQGMBTDGJJH-UHFFFAOYSA-N 1 0 294.315 -2.175 50 0 CAAARO O=S1(=O)C[C@H](O)[C@H]([NH2+]CCCN2CCOCC2)C1 ZINC000001771823 372757351 /nfs/dbraw/zinc/75/73/51/372757351.db2.gz MRUSFGXEQJNQMH-MNOVXSKESA-N 1 0 278.374 -1.544 50 0 CAAARO O=C(C[NH+]1CCCC1)N1C[C@H](O)[C@@H](N2CCOCC2)C1 ZINC000584903473 372759124 /nfs/dbraw/zinc/75/91/24/372759124.db2.gz ZRPCFHDZMFMPSF-STQMWFEESA-N 1 0 283.372 -1.014 50 0 CAAARO [NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NCC(=O)[O-] ZINC000002564536 372762444 /nfs/dbraw/zinc/76/24/44/372762444.db2.gz FDQYIRHBVVUTJF-ZETCQYMHSA-N 1 0 269.261 -2.404 50 0 CAAARO [NH3+]C[C@H](O)[C@@H](O)[C@@H](O)c1cnn(-c2ccccc2)n1 ZINC000012504766 372788549 /nfs/dbraw/zinc/78/85/49/372788549.db2.gz RFLWNLAGEPXFTL-SDDRHHMPSA-N 1 0 264.285 -1.019 50 0 CAAARO C[NH+](C)CCCNC(=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O ZINC000013691718 372789206 /nfs/dbraw/zinc/78/92/06/372789206.db2.gz BZECZKXESGRJAH-UHFFFAOYSA-N 1 0 283.288 -1.930 50 0 CAAARO O=S1(=O)C[C@@H](O)[C@H]([NH2+]CCCN2CCOCC2)C1 ZINC000004340000 372769847 /nfs/dbraw/zinc/76/98/47/372769847.db2.gz MRUSFGXEQJNQMH-GHMZBOCLSA-N 1 0 278.374 -1.544 50 0 CAAARO C[NH+](C)CCNC(=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O ZINC000012407595 372787017 /nfs/dbraw/zinc/78/70/17/372787017.db2.gz AEWNDNHSYVZWRX-UHFFFAOYSA-N 1 0 269.261 -2.321 50 0 CAAARO O=C(c1[nH]nc2c1C[NH2+]CC2)N1CCN(CCO)CC1 ZINC000042783811 372825736 /nfs/dbraw/zinc/82/57/36/372825736.db2.gz QONPKWMJQWINJF-UHFFFAOYSA-N 1 0 279.344 -1.195 50 0 CAAARO CCO[C@H]1COC[C@@H]1NC(=O)CN1CC[NH2+]CC1 ZINC000071761106 372816026 /nfs/dbraw/zinc/81/60/26/372816026.db2.gz XRDYQKOCGGDXEB-QWRGUYRKSA-N 1 0 257.334 -1.188 50 0 CAAARO C[C@@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)C[C@H]1[NH+](C)C ZINC000084714337 372834732 /nfs/dbraw/zinc/83/47/32/372834732.db2.gz PJQZKCHYXCHDQM-GHMZBOCLSA-N 1 0 294.355 -1.045 50 0 CAAARO O=c1[nH]cc(C[NH+]2CCC(O)(CO)CC2)c(=O)[nH]1 ZINC000067934494 372863278 /nfs/dbraw/zinc/86/32/78/372863278.db2.gz WUJOLIISJOJZEB-UHFFFAOYSA-N 1 0 255.274 -1.618 50 0 CAAARO CCC[N@H+](C)[C@H]1CN(C(=O)Cn2cnnn2)C[C@@H]1O ZINC000072462848 372869064 /nfs/dbraw/zinc/86/90/64/372869064.db2.gz GSXWTSPARXULRQ-UWVGGRQHSA-N 1 0 268.321 -1.413 50 0 CAAARO O=c1[nH][nH]c2c1CCN(C[C@@]1(O)C[NH2+]CCOC1)CC2 ZINC000077470173 372874344 /nfs/dbraw/zinc/87/43/44/372874344.db2.gz UJGJJRSDLUZNKY-ZDUSSCGKSA-N 1 0 282.344 -1.133 50 0 CAAARO Cn1c(=O)[nH]cc(CC(=O)N2CCCC[C@@H]([NH3+])C2)c1=O ZINC000082121426 372878750 /nfs/dbraw/zinc/87/87/50/372878750.db2.gz WJGFAJBXIKHAAB-SNVBAGLBSA-N 1 0 280.328 -1.044 50 0 CAAARO Cn1c(=O)[nH]cc(CC(=O)N2CCCC[C@H]([NH3+])C2)c1=O ZINC000082121425 372879479 /nfs/dbraw/zinc/87/94/79/372879479.db2.gz WJGFAJBXIKHAAB-JTQLQIEISA-N 1 0 280.328 -1.044 50 0 CAAARO CS(=O)(=O)NC1CC[NH+](C[C@@H](O)CO)CC1 ZINC000065420846 372861224 /nfs/dbraw/zinc/86/12/24/372861224.db2.gz GRJUGMGFNHGKNP-SECBINFHSA-N 1 0 252.336 -1.647 50 0 CAAARO Cn1c2ncn(CC[NH+](C)C)c2c(=O)n(C)c1=O ZINC000000089652 372890088 /nfs/dbraw/zinc/89/00/88/372890088.db2.gz CMKUGKVVUUGBHJ-UHFFFAOYSA-N 1 0 251.290 -1.005 50 0 in-man CAAARO Cn1c2c(nc1N1CC[NH2+]C[C@@H](O)C1)n(C)c(=O)[nH]c2=O ZINC000097480483 372895609 /nfs/dbraw/zinc/89/56/09/372895609.db2.gz SXTXKOAMXIZXLY-SSDOTTSWSA-N 1 0 294.315 -2.269 50 0 CAAARO C[NH2+]CC(=O)N1CCN(Cc2nc(C)nn2C)C[C@@H](O)C1 ZINC000097744620 372897310 /nfs/dbraw/zinc/89/73/10/372897310.db2.gz SKODSULZZDCKRG-LLVKDONJSA-N 1 0 296.375 -1.652 50 0 CAAARO O=C(C[NH2+]C1CC1)N1CCN(Cc2cn[nH]n2)C[C@H](O)C1 ZINC000097759382 372897366 /nfs/dbraw/zinc/89/73/66/372897366.db2.gz JJFYRLYDLZFPHN-LBPRGKRZSA-N 1 0 294.359 -1.438 50 0 CAAARO C[NH2+]CC(=O)N1CCN(Cc2nc(C)nn2C)C[C@H](O)C1 ZINC000097744622 372897735 /nfs/dbraw/zinc/89/77/35/372897735.db2.gz SKODSULZZDCKRG-NSHDSACASA-N 1 0 296.375 -1.652 50 0 CAAARO CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCC[NH3+] ZINC000085223882 372881991 /nfs/dbraw/zinc/88/19/91/372881991.db2.gz KEMMDXICCGPQBQ-VIFPVBQESA-N 1 0 261.322 -2.053 50 0 CAAARO C[NH+](C)[C@@H]1CCCN(C(=O)CN2CCNCC2=O)C1 ZINC000237182704 372913031 /nfs/dbraw/zinc/91/30/31/372913031.db2.gz YUAWNEXRRANVEC-LLVKDONJSA-N 1 0 268.361 -1.029 50 0 CAAARO C[C@@H]1CCC[NH2+][C@@H]1CNC(=O)CN1CCNCC1=O ZINC000408525943 372924957 /nfs/dbraw/zinc/92/49/57/372924957.db2.gz UPUWBJJEKXEAOL-GHMZBOCLSA-N 1 0 268.361 -1.078 50 0 CAAARO C[C@@H]1CCC[NH2+][C@H]1CNC(=O)CN1CCNCC1=O ZINC000408525944 372925496 /nfs/dbraw/zinc/92/54/96/372925496.db2.gz UPUWBJJEKXEAOL-MNOVXSKESA-N 1 0 268.361 -1.078 50 0 CAAARO C[NH+](C)[C@@H]1CN(C(=O)CN2CCOCC2)C[C@H]1CO ZINC000409420138 372930147 /nfs/dbraw/zinc/93/01/47/372930147.db2.gz QZDRNDDBMCFMQV-NWDGAFQWSA-N 1 0 271.361 -1.301 50 0 CAAARO CN1CCO[C@@H](C[NH2+]CC(=O)N2CCCC[C@H]2C(N)=O)C1 ZINC000248166227 372932713 /nfs/dbraw/zinc/93/27/13/372932713.db2.gz ZXYVJMPBMPXOOS-RYUDHWBXSA-N 1 0 298.387 -1.227 50 0 CAAARO [NH3+]C[C@H](O)[C@H](O)[C@H](O)c1cnn(-c2ccccc2)n1 ZINC000100894273 372959513 /nfs/dbraw/zinc/95/95/13/372959513.db2.gz RFLWNLAGEPXFTL-TUAOUCFPSA-N 1 0 264.285 -1.019 50 0 CAAARO [NH3+]C[C@H](O)[C@@H](O)[C@H](O)c1cnn(-c2ccccc2)n1 ZINC000100894275 372959643 /nfs/dbraw/zinc/95/96/43/372959643.db2.gz RFLWNLAGEPXFTL-QJPTWQEYSA-N 1 0 264.285 -1.019 50 0 CAAARO CN(C(=O)Cn1ccc(=O)n(C)c1=O)[C@H]1CC[NH2+]C1 ZINC000179100491 372962931 /nfs/dbraw/zinc/96/29/31/372962931.db2.gz FUBJWMKZHQKIGB-VIFPVBQESA-N 1 0 266.301 -1.633 50 0 CAAARO CC(C)[C@@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000003156382 373014904 /nfs/dbraw/zinc/01/49/04/373014904.db2.gz IBIDRSSEHFLGSD-JGVFFNPUSA-N 1 0 273.337 -1.198 50 0 endogenous,in-man CAAARO C[N@@H+]1CC[C@H]2CN(C(=O)c3c[nH]c(=O)[nH]c3=O)C[C@H]21 ZINC000215707084 373212434 /nfs/dbraw/zinc/21/24/34/373212434.db2.gz KGROLWOGOSJILK-IONNQARKSA-N 1 0 264.285 -1.161 50 0 CAAARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1c[nH]c(=O)[nH]c1=O ZINC000222327264 373232991 /nfs/dbraw/zinc/23/29/91/373232991.db2.gz LFJONSLXLRZXHI-XCWAXFADSA-N 1 0 294.311 -1.490 50 0 CAAARO C[NH2+]CCN(C)C(=O)Cc1c[nH]c(=O)n(C)c1=O ZINC000223592544 373235339 /nfs/dbraw/zinc/23/53/39/373235339.db2.gz USNDWIPLQQJHCR-UHFFFAOYSA-N 1 0 254.290 -1.706 50 0 CAAARO COCC[N@@H+]1CC[C@@H](C(=O)NCCn2cnnn2)C1 ZINC000244724733 373299325 /nfs/dbraw/zinc/29/93/25/373299325.db2.gz MZSYPBODLNNTNP-SNVBAGLBSA-N 1 0 268.321 -1.242 50 0 CAAARO CNC(=O)c1noc(CNC(=O)[C@@H]2C=CC[NH2+]2)n1 ZINC000299786201 373458188 /nfs/dbraw/zinc/45/81/88/373458188.db2.gz MRHFGUFDJCFRCO-LURJTMIESA-N 1 0 251.246 -1.427 50 0 CAAARO C[C@H](NC(=O)c1cn(C[C@@H]2CCC[NH2+]2)nn1)C(N)=O ZINC000299803803 373458701 /nfs/dbraw/zinc/45/87/01/373458701.db2.gz DPWOITSRDFNIPK-YUMQZZPRSA-N 1 0 266.305 -1.366 50 0 CAAARO NNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000004024123 373460673 /nfs/dbraw/zinc/46/06/73/373460673.db2.gz DGKZTAGCCXJUAT-KQYNXXCUSA-N 1 0 282.260 -2.277 50 0 biogenic CAAARO [NH3+][C@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@H](O)[C@H]1O ZINC000044699326 373462423 /nfs/dbraw/zinc/46/24/23/373462423.db2.gz ZLTAXQWRKKWROR-FPYNETTCSA-N 1 0 269.297 -1.031 50 0 CAAARO C[N@@H+]1CCN(c2cc(NCCO)nc(N)n2)C[C@H]1CCO ZINC000106981693 373571743 /nfs/dbraw/zinc/57/17/43/373571743.db2.gz PYBBDWYZEYSBBE-SNVBAGLBSA-N 1 0 296.375 -1.034 50 0 CAAARO Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000003832269 373656463 /nfs/dbraw/zinc/65/64/63/373656463.db2.gz HDZZVAMISRMYHH-KCGFPETGSA-N 1 0 266.257 -1.375 50 0 in-vivo CAAARO OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O ZINC000003806262 373656773 /nfs/dbraw/zinc/65/67/73/373656773.db2.gz FPVKHBSQESCIEP-JQCXWYLXSA-N 1 0 268.273 -1.180 50 0 fda CAAARO CN1CCO[C@H](C[NH2+]CC(=O)N[C@@H]2CCCCNC2=O)C1 ZINC000075133321 373618781 /nfs/dbraw/zinc/61/87/81/373618781.db2.gz PYEHDMWYFZQAPL-VXGBXAGGSA-N 1 0 298.387 -1.309 50 0 CAAARO C[C@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)CC[NH2+]1 ZINC000155170528 373756845 /nfs/dbraw/zinc/75/68/45/373756845.db2.gz SMNPMZBAMLBRGC-VIFPVBQESA-N 1 0 266.301 -1.633 50 0 CAAARO C[C@@H]1CN(C(=O)CN2C(=O)CNC2=O)C[C@@H]1[NH+](C)C ZINC000076051592 373823527 /nfs/dbraw/zinc/82/35/27/373823527.db2.gz MAHPLJFTICWXRH-BDAKNGLRSA-N 1 0 268.317 -1.053 50 0 CAAARO C[NH2+][C@@H]1CCCN(C(=O)Cn2ccc(=O)n(C)c2=O)C1 ZINC000133952006 373832316 /nfs/dbraw/zinc/83/23/16/373832316.db2.gz KOPUBNGWWLLUBN-SNVBAGLBSA-N 1 0 280.328 -1.243 50 0 CAAARO CN(C[C@@H](O)CN1CCOCC1)C(=O)[C@@H]1CCC[NH2+]1 ZINC000237223300 373832865 /nfs/dbraw/zinc/83/28/65/373832865.db2.gz SMVDMVKDGQXXNT-NEPJUHHUSA-N 1 0 271.361 -1.110 50 0 CAAARO CCN1C[C@@H](S(=O)(=O)N2CC[C@@H]([NH3+])C2)CC1=O ZINC000630092082 373854551 /nfs/dbraw/zinc/85/45/51/373854551.db2.gz BJBXJELNMJJCED-BDAKNGLRSA-N 1 0 261.347 -1.030 50 0 CAAARO CC(C)C[C@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)NCC(N)=O ZINC000002384937 374077343 /nfs/dbraw/zinc/07/73/43/374077343.db2.gz NOOJLZTTWSNHOX-ZJUUUORDSA-N 1 0 284.360 -1.129 50 0 CAAARO C[NH+](C)CCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000043760820 374029965 /nfs/dbraw/zinc/02/99/65/374029965.db2.gz XMSCDECDRDOLBN-CIQUZCHMSA-N 1 0 251.279 -2.636 50 0 CAAARO C[C@@H]1CN(C(=O)CN2C(=O)CNC2=O)C[C@@H](C)[NH2+]1 ZINC000154022753 374033200 /nfs/dbraw/zinc/03/32/00/374033200.db2.gz GWEPCEUKJFVLKE-HTQZYQBOSA-N 1 0 254.290 -1.253 50 0 CAAARO C[C@H]1CN(C(=O)CN2C(=O)CNC2=O)C[C@H](C)[NH2+]1 ZINC000154022672 374034729 /nfs/dbraw/zinc/03/47/29/374034729.db2.gz GWEPCEUKJFVLKE-YUMQZZPRSA-N 1 0 254.290 -1.253 50 0 CAAARO C[C@@H]1CN(C(=O)Cn2ccc(=O)[nH]c2=O)C[C@H](C)[NH2+]1 ZINC000154182304 374041638 /nfs/dbraw/zinc/04/16/38/374041638.db2.gz VTRKPEVJCOPEDA-DTORHVGOSA-N 1 0 266.301 -1.255 50 0 CAAARO C[C@@H]1CN(C(=O)CN2CCNCC2=O)C[C@H](C)[NH2+]1 ZINC000154272006 374049818 /nfs/dbraw/zinc/04/98/18/374049818.db2.gz KXXNKZTXVYHCEH-AOOOYVTPSA-N 1 0 254.334 -1.373 50 0 CAAARO C[C@H]1CN(C(=O)CN2CCNCC2=O)C[C@H](C)[NH2+]1 ZINC000154272128 374050570 /nfs/dbraw/zinc/05/05/70/374050570.db2.gz KXXNKZTXVYHCEH-UWVGGRQHSA-N 1 0 254.334 -1.373 50 0 CAAARO OC[C@@H](O)Cn1cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CO)nn1 ZINC000070633571 374088837 /nfs/dbraw/zinc/08/88/37/374088837.db2.gz ZBGVPRLOPLTUFH-USZNOCQGSA-N 1 0 282.344 -1.199 50 0 biogenic,in-vitro CAAARO Cn1c(N)c(C(=O)CSC2=[NH+]CCN2)c(=O)n(C)c1=O ZINC000003264545 374141099 /nfs/dbraw/zinc/14/10/99/374141099.db2.gz JEOODQYDMQHYAL-UHFFFAOYSA-N 1 0 297.340 -1.459 50 0 CAAARO O=[n+]1c2ccccc2n(O)cc1[C@H](O)[C@@H](O)[C@H](O)CO ZINC000334157059 206120125 /nfs/dbraw/zinc/12/01/25/206120125.db2.gz ZRLSDLNSFCPLAR-WOPDTQHZSA-N 1 0 283.260 -1.459 50 0 CAAARO O=[n+]1c2ccccc2n(O)cc1[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000334157058 206121355 /nfs/dbraw/zinc/12/13/55/206121355.db2.gz ZRLSDLNSFCPLAR-SRVKXCTJSA-N 1 0 283.260 -1.459 50 0 CAAARO O=C(CN1CCN2C(=O)OC[C@H]2C1)N1CCOCC1 ZINC000370559120 252190531 /nfs/dbraw/zinc/19/05/31/252190531.db2.gz SKCIRYQSVIXGAL-SNVBAGLBSA-N 1 0 269.301 -1.018 50 0 CAAARO C[C@@H]1CN(C(=O)CN2C(=O)CNC2=O)C[C@H](C)[NH2+]1 ZINC000154022579 256852686 /nfs/dbraw/zinc/85/26/86/256852686.db2.gz GWEPCEUKJFVLKE-OCAPTIKFSA-N 1 0 254.290 -1.253 50 0 CAAARO C[C@@H]1CC[NH2+]C[C@H]1NS(=O)(=O)CCS(C)(=O)=O ZINC000071413221 296584554 /nfs/dbraw/zinc/58/45/54/296584554.db2.gz ZUDTYPZPHRPELC-RKDXNWHRSA-N 1 0 284.403 -1.052 50 0 CAAARO O=C([C@@H]1C[NH2+]CCO1)N1CCC[C@@H](N2CCNCC2=O)C1 ZINC000186701136 304369579 /nfs/dbraw/zinc/36/95/79/304369579.db2.gz DIVXILNKICGIJA-NEPJUHHUSA-N 1 0 296.371 -1.602 50 0 CAAARO CC12CN3CC(C[N@H+](C1)CC3)[C@@]21NC(=O)NC1=O ZINC000022942397 409323919 /nfs/dbraw/zinc/32/39/19/409323919.db2.gz CIFOGPVRECFOPR-PVTSGAJSSA-N 1 0 250.302 -1.168 50 0 CAAARO CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]([NH3+])[C@H]1O ZINC000008579842 409531466 /nfs/dbraw/zinc/53/14/66/409531466.db2.gz RYSMHWILUNYBFW-MCOZSMFQSA-N 1 0 294.315 -1.530 50 0 CAAARO COC(=O)C[C@@H]1C(C(=O)OC)[N+](=O)O[C@H]1C(=O)OC ZINC000002273154 169784138 /nfs/dbraw/zinc/78/41/38/169784138.db2.gz GLOFMBBVFAZVSU-SVGQVSJJSA-N 1 0 275.213 -1.223 50 0 CAAARO NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CO ZINC000004760569 170013441 /nfs/dbraw/zinc/01/34/41/170013441.db2.gz UAUGDEYUYGSDKN-VHSXEESVSA-N 1 0 251.286 -1.481 50 0 CAAARO CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)C[NH3+])C(N)=O ZINC000004992606 170051118 /nfs/dbraw/zinc/05/11/18/170051118.db2.gz KIBBSDIBHULULV-ZXFLCMHBSA-N 1 0 258.322 -1.534 50 0 CAAARO NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1cnc[nH]1 ZINC000005387427 170093154 /nfs/dbraw/zinc/09/31/54/170093154.db2.gz BVQMQRWLLWQCLL-BDAKNGLRSA-N 1 0 251.290 -1.244 50 0 biogenic CAAARO Nc1nc2c(ncn2[C@H]2C[C@H]([NH3+])[C@@H](CO)O2)c(=O)[nH]1 ZINC000006585348 170216377 /nfs/dbraw/zinc/21/63/77/170216377.db2.gz HOQBPAWPBCAUGA-KVQBGUIXSA-N 1 0 266.261 -1.691 50 0 in-vitro CAAARO O=C(CN1CC[NH2+]CC1)N[C@@H]1CCS(=O)(=O)C1 ZINC000019976633 170957269 /nfs/dbraw/zinc/95/72/69/170957269.db2.gz OHCOMNFXDYYQGL-SECBINFHSA-N 1 0 261.347 -1.805 50 0 CAAARO COCCNC(=O)C(=O)NCCN1CC[NH2+]CC1 ZINC000020227710 171092891 /nfs/dbraw/zinc/09/28/91/171092891.db2.gz FWGNSZGMRDDONJ-UHFFFAOYSA-N 1 0 258.322 -2.230 50 0 CAAARO Nc1nc2c(ncn2[C@H]2C[C@H]([NH3+])[C@@H](CO)O2)c(N)n1 ZINC000044168243 175148506 /nfs/dbraw/zinc/14/85/06/175148506.db2.gz RXUVXJPZMYYFEO-KVQBGUIXSA-N 1 0 265.277 -1.402 50 0 CAAARO O=C(NCC[NH2+]CCO)C(=O)Nc1[nH]nc2ncccc21 ZINC000044891883 175272657 /nfs/dbraw/zinc/27/26/57/175272657.db2.gz NKHCBINRYAZELS-UHFFFAOYSA-N 1 0 292.299 -1.406 50 0 CAAARO Cn1c(=O)[nH]cc(CC(=O)N[C@@H]2CC[C@@H]([NH3+])C2)c1=O ZINC000067819852 175795121 /nfs/dbraw/zinc/79/51/21/175795121.db2.gz ZJWKHUGZBHYEDX-RKDXNWHRSA-N 1 0 266.301 -1.388 50 0 CAAARO Cn1nnnc1SCCNC(=O)C[C@H]1COCC[NH2+]1 ZINC000072147868 176325523 /nfs/dbraw/zinc/32/55/23/176325523.db2.gz AYYCQOHGPAUTFJ-QMMMGPOBSA-N 1 0 286.361 -1.203 50 0 CAAARO O=C(NC[C@@H](O)CN1CC[NH2+]CC1)c1cn[nH]n1 ZINC000072156708 176328806 /nfs/dbraw/zinc/32/88/06/176328806.db2.gz LROZONMGZXDECM-MRVPVSSYSA-N 1 0 254.294 -2.199 50 0 CAAARO C[C@@H](Cn1cccn1)[NH2+]CC(=O)N1CCNC(=O)C1 ZINC000072267750 176352460 /nfs/dbraw/zinc/35/24/60/176352460.db2.gz JBJMWOOZVPSVGA-JTQLQIEISA-N 1 0 265.317 -1.180 50 0 CAAARO CN1CCO[C@@H](C[NH2+]Cc2cc(=O)n(C)c(=O)n2C)C1 ZINC000072267883 176353465 /nfs/dbraw/zinc/35/34/65/176353465.db2.gz JCKOCWKJPICKLI-NSHDSACASA-N 1 0 282.344 -1.496 50 0 CAAARO C[N@@H+]1CC[C@H]2CN(C(=O)Cn3nnnc3N)C[C@H]21 ZINC000077339422 177253760 /nfs/dbraw/zinc/25/37/60/177253760.db2.gz MBFINUFMHGKADJ-JGVFFNPUSA-N 1 0 251.294 -1.582 50 0 CAAARO C[C@@H]1CN(C(=O)CN2CC(=O)NC2=O)C[C@H]1[NH+](C)C ZINC000078895841 177403279 /nfs/dbraw/zinc/40/32/79/177403279.db2.gz SLKUSZQKGGGMFM-RKDXNWHRSA-N 1 0 268.317 -1.053 50 0 CAAARO CN(N)c1nc(N2CCOCC2)nc(N2CCOCC2)[nH+]1 ZINC000000063197 277001198 /nfs/dbraw/zinc/00/11/98/277001198.db2.gz GMUVKRMHEWFAEY-UHFFFAOYSA-N 1 0 295.347 -1.145 50 0 CAAARO C[C@@H]1CNC(=O)CCN1C(=O)CN1CC[NH2+]CC1 ZINC000071775849 277931877 /nfs/dbraw/zinc/93/18/77/277931877.db2.gz NNDBHBSBOZWFAF-SNVBAGLBSA-N 1 0 254.334 -1.371 50 0 CAAARO C[C@H](Cn1cccn1)[NH2+]CC(=O)N1CCNC(=O)C1 ZINC000072267751 279386216 /nfs/dbraw/zinc/38/62/16/279386216.db2.gz JBJMWOOZVPSVGA-SNVBAGLBSA-N 1 0 265.317 -1.180 50 0 CAAARO Cn1c(=O)c2c(n(C)c1=O)NCN(CC[NH+](C)C)C2 ZINC000019925011 289156059 /nfs/dbraw/zinc/15/60/59/289156059.db2.gz DJJIBVCIAURQLJ-UHFFFAOYSA-N 1 0 267.333 -1.169 50 0 CAAARO CN(C)S(=O)(=O)N1CC[C@@]2(O)CC[NH2+]C[C@@H]2C1 ZINC000253495854 289258444 /nfs/dbraw/zinc/25/84/44/289258444.db2.gz SWGUOGNOYNFCJR-ZJUUUORDSA-N 1 0 263.363 -1.161 50 0 CAAARO CN(C)S(=O)(=O)N1CC[C@]2(O)CC[NH2+]C[C@@H]2C1 ZINC000253495851 289258923 /nfs/dbraw/zinc/25/89/23/289258923.db2.gz SWGUOGNOYNFCJR-NXEZZACHSA-N 1 0 263.363 -1.161 50 0 CAAARO CN(C)S(=O)(=O)N1CC[C@]2(O)CC[NH2+]C[C@H]2C1 ZINC000253495853 289258977 /nfs/dbraw/zinc/25/89/77/289258977.db2.gz SWGUOGNOYNFCJR-VHSXEESVSA-N 1 0 263.363 -1.161 50 0 CAAARO CN1C[C@@H]([NH3+])C[C@H]1C(=O)NC1(C(N)=O)CCCC1 ZINC000067868809 290268013 /nfs/dbraw/zinc/26/80/13/290268013.db2.gz UKRAYGAVHYSKHL-IUCAKERBSA-N 1 0 254.334 -1.068 50 0 CAAARO CS(=O)(=O)N1C[C@H]2C[NH2+]C[C@@]2(C(=O)N2CC=CC2)C1 ZINC000065499370 295524268 /nfs/dbraw/zinc/52/42/68/295524268.db2.gz JKJOIDPXJLJSOF-ZYHUDNBSSA-N 1 0 285.369 -1.134 50 0 CAAARO Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CCO[C@@H](C[NH3+])C1 ZINC000534592252 328318714 /nfs/dbraw/zinc/31/87/14/328318714.db2.gz ZAGXNOXLAAPQTJ-QMMMGPOBSA-N 1 0 282.300 -1.075 50 0 CAAARO CN(C)S(=O)(=O)CCCN1C[C@@H]2[NH2+]CCO[C@H]2C1 ZINC000534644234 328330037 /nfs/dbraw/zinc/33/00/37/328330037.db2.gz FCBDTPMKTZZURT-QWRGUYRKSA-N 1 0 277.390 -1.060 50 0 CAAARO O=C(CN1CC(=O)NC1=O)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000534633607 328332500 /nfs/dbraw/zinc/33/25/00/328332500.db2.gz JZOCJNMWGXORGY-UWVGGRQHSA-N 1 0 296.327 -1.482 50 0 CAAARO CS(=O)(=O)NCC(=O)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000534654345 328338853 /nfs/dbraw/zinc/33/88/53/328338853.db2.gz AHNNCNMOVDNSPK-UWVGGRQHSA-N 1 0 291.373 -1.485 50 0 CAAARO CN1CCN(CC(=O)N2CCO[C@H](C[NH3+])C2)C1=O ZINC000534672451 328348258 /nfs/dbraw/zinc/34/82/58/328348258.db2.gz SMNGMGPUNDYSQN-SECBINFHSA-N 1 0 256.306 -1.460 50 0 CAAARO [NH3+][C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@H]1O ZINC000025631134 328753366 /nfs/dbraw/zinc/75/33/66/328753366.db2.gz ZLTAXQWRKKWROR-NAWOPXAZSA-N 1 0 269.297 -1.031 50 0 CAAARO C[C@@H]1CN(C(=O)/C=C\c2cn(C)c(=O)n(C)c2=O)CC[NH2+]1 ZINC000493848545 534276783 /nfs/dbraw/zinc/27/67/83/534276783.db2.gz DRKCYNVOGULVGW-UMCURTJPSA-N 1 0 292.339 -1.083 50 0 CAAARO NC(=O)[C@H](CO)NC(=O)[C@H]([NH3+])Cc1ccccc1 ZINC000071782959 567902017 /nfs/dbraw/zinc/90/20/17/567902017.db2.gz OMJCJQQYDQCCII-ZJUUUORDSA-N 1 0 251.286 -1.481 50 0 CAAARO NC(=O)c1[nH]nc2c1CN(C[C@]1(O)C[NH2+]CCOC1)CC2 ZINC000077299905 567905572 /nfs/dbraw/zinc/90/55/72/567905572.db2.gz WTQIRTXUHVDDCD-CYBMUJFWSA-N 1 0 295.343 -1.782 50 0 CAAARO C[C@@H]1CN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)CC[NH2+]1 ZINC000188463156 582109618 /nfs/dbraw/zinc/10/96/18/582109618.db2.gz DRKCYNVOGULVGW-ORAHPGNNSA-N 1 0 292.339 -1.083 50 0 CAAARO NC(=O)CN1CCC(NC(=O)c2c[nH]c(=O)[nH]2)CC1 ZINC000299771276 656078840 /nfs/dbraw/zinc/07/88/40/656078840.db2.gz XRZPBYCGVUJNJA-UHFFFAOYSA-N 1 0 267.289 -1.618 50 0 CAAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)[C@@H]1CSCN1C ZINC000067447237 656126233 /nfs/dbraw/zinc/12/62/33/656126233.db2.gz CNUXURJFJGJMMY-CIUDSAMLSA-N 1 0 272.374 -1.335 50 0 CAAARO O=c1[nH]cc(CC[NH2+]C[C@@]2(O)CC[NH2+]C2)c(=O)[nH]1 ZINC000077287590 656877891 /nfs/dbraw/zinc/87/78/91/656877891.db2.gz VXMJVKQASWFNLU-NSHDSACASA-N 1 0 254.290 -2.080 50 0 CAAARO C[NH+](C)C[C@]1(O)CCCN(C(=O)Cn2cnnn2)CC1 ZINC000072132938 782747682 /nfs/dbraw/zinc/74/76/82/782747682.db2.gz JXJLRFZLLVOVIA-LBPRGKRZSA-N 1 0 282.348 -1.022 50 0 CAAARO C[NH+](C)C[C@@]1(O)CCCN(C(=O)Cn2cnnn2)CC1 ZINC000072132939 782748222 /nfs/dbraw/zinc/74/82/22/782748222.db2.gz JXJLRFZLLVOVIA-GFCCVEGCSA-N 1 0 282.348 -1.022 50 0 CAAARO C[NH+]1CCN(c2cnn(C[C@@H](O)CO)c(=O)c2)CC1 ZINC000072428525 782749630 /nfs/dbraw/zinc/74/96/30/782749630.db2.gz DMSAZZLVEMKDNG-LLVKDONJSA-N 1 0 268.317 -1.652 50 0 CAAARO Cn1nc(CN2CCCC[C@H]([NH3+])C2=O)n(C)c1=O ZINC000725343520 775248013 /nfs/dbraw/zinc/24/80/13/775248013.db2.gz DQKVVMBMRWYRSG-QMMMGPOBSA-N 1 0 253.306 -1.041 50 0 CAAARO C[NH+](C)CC(=O)N[C@H]1COC[C@@H]1N1CCOCC1 ZINC000823676193 776468460 /nfs/dbraw/zinc/46/84/60/776468460.db2.gz SFIAFLHXUOBZDA-QWRGUYRKSA-N 1 0 257.334 -1.236 50 0 CAAARO Cc1[nH][nH]c(=O)c1CC(=O)NCCN1CC[NH2+]CC1 ZINC000827847615 776485025 /nfs/dbraw/zinc/48/50/25/776485025.db2.gz AFYXYEPYOJFSJM-UHFFFAOYSA-N 1 0 267.333 -1.012 50 0 CAAARO C[NH+](C)C[C@@H](O)CN1CCN(C(=O)C2(CO)CC2)CC1 ZINC000828684819 776488160 /nfs/dbraw/zinc/48/81/60/776488160.db2.gz KXUUXNLATSAKMK-GFCCVEGCSA-N 1 0 285.388 -1.174 50 0 CAAARO NC(=O)COCC(=O)N1CCC2(CC[NH2+]C[C@@H]2CO)CC1 ZINC000219615543 781400231 /nfs/dbraw/zinc/40/02/31/781400231.db2.gz BPCFJGJQLYLBSG-LLVKDONJSA-N 1 0 299.371 -1.301 50 0 CAAARO NC(=O)COCC(=O)N1CCC2(CC[NH2+]C[C@H]2CO)CC1 ZINC000219615614 781400983 /nfs/dbraw/zinc/40/09/83/781400983.db2.gz BPCFJGJQLYLBSG-NSHDSACASA-N 1 0 299.371 -1.301 50 0 CAAARO C[NH+](C)[C@@H]1C[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N2C1 ZINC000952868356 781564313 /nfs/dbraw/zinc/56/43/13/781564313.db2.gz LPWXLWQJKQQBRN-CSMHCCOUSA-N 1 0 254.290 -2.109 50 0 CAAARO NC(=O)C[N@@H+]1CCC[C@@H](C(=O)N[C@@H]2CCOC[C@H]2O)C1 ZINC000952980635 781565406 /nfs/dbraw/zinc/56/54/06/781565406.db2.gz HRMPEBWBOGNLRE-GMTAPVOTSA-N 1 0 285.344 -1.550 50 0 CAAARO C[C@@H]1C[NH2+]CCN1C(=O)Cn1ccc(=O)n(C)c1=O ZINC000125349366 187180825 /nfs/dbraw/zinc/18/08/25/187180825.db2.gz KUEMHBKLZSAADF-SECBINFHSA-N 1 0 266.301 -1.633 50 0 CAAARO Cn1c(N2CC[NH2+]CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000000092355 282577274 /nfs/dbraw/zinc/57/72/74/282577274.db2.gz CWQBJMULHKYRNB-UHFFFAOYSA-N 1 0 278.316 -1.620 50 0 biogenic CAAARO Cn1c2[nH]c(N3CC[NH2+]CC3)nc2c(=O)n(C)c1=O ZINC000003716154 282608318 /nfs/dbraw/zinc/60/83/18/282608318.db2.gz MRKDHWMFYIEUEY-UHFFFAOYSA-N 1 0 264.289 -1.630 50 0 CAAARO [NH3+]CCO[C@H]1C[C@@H](O)C12CCN(C(=O)CO)CC2 ZINC000091650618 180216570 /nfs/dbraw/zinc/21/65/70/180216570.db2.gz OGEWZCSDXWWCCY-ZJUUUORDSA-N 1 0 258.318 -1.304 50 0 CAAARO CN(C)CC[N@H+](C)C[C@@H]1CN(C(=O)CO)C[C@@H]1CO ZINC000091664268 180220788 /nfs/dbraw/zinc/22/07/88/180220788.db2.gz GTCFBECRXSXXFQ-VXGBXAGGSA-N 1 0 273.377 -1.461 50 0 CAAARO NC(=O)C1(C(=O)N2CC[C@@]3(O)CC[NH2+]C[C@H]3C2)CC1 ZINC000091690977 180227163 /nfs/dbraw/zinc/22/71/63/180227163.db2.gz NSXCKXLQMGUXAI-ZANVPECISA-N 1 0 267.329 -1.175 50 0 CAAARO O=C(Cn1cnnn1)N1C[C@H](CO)[C@H](C[NH+]2CCCC2)C1 ZINC000091859285 180275640 /nfs/dbraw/zinc/27/56/40/180275640.db2.gz GSMMBUKSEIFDSL-VXGBXAGGSA-N 1 0 294.359 -1.164 50 0 CAAARO C[C@H]1CNC(=O)CCN1C(=O)CN1CC[NH2+]CC1 ZINC000071775850 290932748 /nfs/dbraw/zinc/93/27/48/290932748.db2.gz NNDBHBSBOZWFAF-JTQLQIEISA-N 1 0 254.334 -1.371 50 0 CAAARO COC(=O)CCN1CC[NH2+][C@H]2CS(=O)(=O)C[C@H]21 ZINC000253495575 291028656 /nfs/dbraw/zinc/02/86/56/291028656.db2.gz JMWPMPSSVJHCNW-DTWKUNHWSA-N 1 0 262.331 -1.380 50 0 CAAARO NC(=O)[C@@H]1CN(c2cc(=O)n3ccccc3n2)CC[NH2+]1 ZINC000012798939 283327590 /nfs/dbraw/zinc/32/75/90/283327590.db2.gz FJUKCSROVOMFEM-VIFPVBQESA-N 1 0 273.296 -1.042 50 0 CAAARO COC(=O)C[C@H]1C(C(=O)OC)[N+](=O)O[C@H]1C(=O)OC ZINC000002273155 291156082 /nfs/dbraw/zinc/15/60/82/291156082.db2.gz GLOFMBBVFAZVSU-YLWLKBPMSA-N 1 0 275.213 -1.223 50 0 CAAARO O=C([C@@H]1C[NH2+]CCO1)N1CCC[C@H](N2CCNCC2=O)C1 ZINC000186701114 296055305 /nfs/dbraw/zinc/05/53/05/296055305.db2.gz DIVXILNKICGIJA-RYUDHWBXSA-N 1 0 296.371 -1.602 50 0 CAAARO COC(=O)C[C@H]1C(C(=O)OC)[N+](=O)O[C@@H]1C(=O)OC ZINC000002273153 372761421 /nfs/dbraw/zinc/76/14/21/372761421.db2.gz GLOFMBBVFAZVSU-XNCJUZBTSA-N 1 0 275.213 -1.223 50 0 CAAARO Cc1nc2n(n1)C[C@H]([NH2+]CC(=O)N1CCNC(=O)C1)CC2 ZINC000072268060 372804549 /nfs/dbraw/zinc/80/45/49/372804549.db2.gz ZMQXWXYKKWCEKL-SNVBAGLBSA-N 1 0 292.343 -1.551 50 0 CAAARO Cc1nc2n(n1)C[C@@H]([NH2+]CC(=O)N1CCNC(=O)C1)CC2 ZINC000072268061 372805956 /nfs/dbraw/zinc/80/59/56/372805956.db2.gz ZMQXWXYKKWCEKL-JTQLQIEISA-N 1 0 292.343 -1.551 50 0 CAAARO [NH3+][C@H]1[C@H](n2cnc3c2nc[nH]c3=O)O[C@H](CO)[C@H]1O ZINC000031542954 372810199 /nfs/dbraw/zinc/81/01/99/372810199.db2.gz PPLSURAOXNSSRH-QYYRPYCUSA-N 1 0 267.245 -2.303 50 0 in-vitro CAAARO CN1CCO[C@H](C[NH2+]CCN2C(=O)CNC2=O)C1 ZINC000072267860 372818684 /nfs/dbraw/zinc/81/86/84/372818684.db2.gz VQDSEOOBIOCTKS-SECBINFHSA-N 1 0 256.306 -1.542 50 0 CAAARO C[C@@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)C[C@@H]1[NH+](C)C ZINC000084714333 372835059 /nfs/dbraw/zinc/83/50/59/372835059.db2.gz PJQZKCHYXCHDQM-MNOVXSKESA-N 1 0 294.355 -1.045 50 0 CAAARO CC(=O)NCCNC(=O)C[N@H+](CCO)CC1CC1 ZINC000058203142 372851489 /nfs/dbraw/zinc/85/14/89/372851489.db2.gz HBFYJMMLFWAHJQ-UHFFFAOYSA-N 1 0 257.334 -1.057 50 0 CAAARO CCN(CC)C(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)Cn1ncnn1 ZINC000067851744 372862981 /nfs/dbraw/zinc/86/29/81/372862981.db2.gz HXOAKESNZQCFSJ-UWVGGRQHSA-N 1 0 295.347 -1.530 50 0 CAAARO O=C1NC2(CC[NH2+]CC2)C(=O)N1CCCn1cnnn1 ZINC000077439199 372873623 /nfs/dbraw/zinc/87/36/23/372873623.db2.gz URYODAFTNLYZIZ-UHFFFAOYSA-N 1 0 279.304 -1.263 50 0 CAAARO O=c1[nH][nH]c2c1CCN(C[C@]1(O)C[NH2+]CCOC1)CC2 ZINC000077470172 372873995 /nfs/dbraw/zinc/87/39/95/372873995.db2.gz UJGJJRSDLUZNKY-CYBMUJFWSA-N 1 0 282.344 -1.133 50 0 CAAARO O=C(Cn1cnnn1)N1CC[NH+](C2CCOCC2)CC1 ZINC000081033957 372875857 /nfs/dbraw/zinc/87/58/57/372875857.db2.gz HYZPARPRNMPTSK-UHFFFAOYSA-N 1 0 280.332 -1.004 50 0 CAAARO CC[NH+](CC)CC(=O)N1CCN2C(=O)CNC(=O)[C@@H]2C1 ZINC000065405689 372859585 /nfs/dbraw/zinc/85/95/85/372859585.db2.gz DTRGMJFAIZCWBL-JTQLQIEISA-N 1 0 282.344 -1.503 50 0 CAAARO C[N@@H+]1CCN2CCN(C(=O)CCCn3cnnn3)C[C@@H]2C1 ZINC000065527578 372859757 /nfs/dbraw/zinc/85/97/57/372859757.db2.gz XCAQVNPPPMFXEE-LBPRGKRZSA-N 1 0 293.375 -1.089 50 0 CAAARO CCS(=O)(=O)CCNC(=O)[C@@]12C[NH2+]C[C@@H]1CN(C)C2 ZINC000065372283 372861116 /nfs/dbraw/zinc/86/11/16/372861116.db2.gz OKILATDIWZBMNJ-ZYHUDNBSSA-N 1 0 289.401 -1.312 50 0 CAAARO O=C([O-])[C@H]1C[NH2+]CCN(C(=O)C2CC[NH+](CCO)CC2)C1 ZINC000097155904 372895639 /nfs/dbraw/zinc/89/56/39/372895639.db2.gz LOKLIZORNHLQFJ-LBPRGKRZSA-N 1 0 299.371 -1.177 50 0 CAAARO Cn1cnc2c1c(=O)n(CC[N@H+](C)CCO)c(=O)n2C ZINC000000346993 372918656 /nfs/dbraw/zinc/91/86/56/372918656.db2.gz JPZSDMUGCRQDKC-UHFFFAOYSA-N 1 0 281.316 -1.642 50 0 CAAARO CN1CCO[C@@H](C[NH2+]CC(=O)N[C@H]2CCCCNC2=O)C1 ZINC000248140072 372932833 /nfs/dbraw/zinc/93/28/33/372932833.db2.gz PYEHDMWYFZQAPL-RYUDHWBXSA-N 1 0 298.387 -1.309 50 0 CAAARO NC1=C2NC(N3CCOCC3)=[NH+][C@@H]2N(C[C@@H](O)CO)C=N1 ZINC000136535955 372984979 /nfs/dbraw/zinc/98/49/79/372984979.db2.gz XFFPNWBHYPZRFO-LDYMZIIASA-N 1 0 296.331 -2.571 50 0 CAAARO Cn1cnc2c1c(=O)n(CC[NH2+]C(CO)CO)c(=O)n2C ZINC000000518508 373024106 /nfs/dbraw/zinc/02/41/06/373024106.db2.gz DYQHBARZVIKRAJ-UHFFFAOYSA-N 1 0 297.315 -2.624 50 0 biogenic CAAARO C[N@@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)Cn1nnnc1N ZINC000223776848 373238882 /nfs/dbraw/zinc/23/88/82/373238882.db2.gz OZZITSZPWAAOSB-BDAKNGLRSA-N 1 0 265.321 -1.050 50 0 CAAARO CC(=O)CC(=O)NCC[NH2+]CCNC(=O)CC(C)=O ZINC000001648944 373265443 /nfs/dbraw/zinc/26/54/43/373265443.db2.gz ZGAOBXSIFOSTBN-UHFFFAOYSA-N 1 0 271.317 -1.233 50 0 CAAARO COCC[N@@H+]1CC[C@H](C(=O)NCCn2cnnn2)C1 ZINC000244724732 373299273 /nfs/dbraw/zinc/29/92/73/373299273.db2.gz MZSYPBODLNNTNP-JTQLQIEISA-N 1 0 268.321 -1.242 50 0 CAAARO Cn1c(CN2CCNC(=O)C2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000244701143 373299924 /nfs/dbraw/zinc/29/99/24/373299924.db2.gz KAZBKELGZPYARK-KYZUINATSA-N 1 0 264.333 -1.048 50 0 CAAARO CC(C)[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000002047887 373373783 /nfs/dbraw/zinc/37/37/83/373373783.db2.gz IBIDRSSEHFLGSD-YUMQZZPRSA-N 1 0 273.337 -1.198 50 0 endogenous,in-man CAAARO CNC(=O)c1noc(CNC(=O)[C@H]2C=CC[NH2+]2)n1 ZINC000299786208 373457967 /nfs/dbraw/zinc/45/79/67/373457967.db2.gz MRHFGUFDJCFRCO-ZCFIWIBFSA-N 1 0 251.246 -1.427 50 0 CAAARO CCN1C(=O)N(CC(N)=O)C(=O)C12CC[NH2+]CC2 ZINC000299788049 373458811 /nfs/dbraw/zinc/45/88/11/373458811.db2.gz ZXBZNORYYRVDRE-UHFFFAOYSA-N 1 0 254.290 -1.122 50 0 CAAARO O=S(=O)(NCCN1CC[NH2+]CC1)c1cn[nH]c1 ZINC000037744435 373486310 /nfs/dbraw/zinc/48/63/10/373486310.db2.gz SNTYGFPDOXHWOB-UHFFFAOYSA-N 1 0 259.335 -1.407 50 0 CAAARO CCC(CO)(CO)Nc1c(=O)c(=O)c1NCC[NH+](C)C ZINC000101691437 373594161 /nfs/dbraw/zinc/59/41/61/373594161.db2.gz HOJLCYJEGYXBBD-UHFFFAOYSA-N 1 0 285.344 -1.199 50 0 CAAARO C[N@@H+]1CCN2CCN(C(=O)CCCn3cnnn3)C[C@H]2C1 ZINC000244874480 373670563 /nfs/dbraw/zinc/67/05/63/373670563.db2.gz XCAQVNPPPMFXEE-GFCCVEGCSA-N 1 0 293.375 -1.089 50 0 CAAARO COCC(=O)N[C@@H]1CN(S(C)(=O)=O)C[C@H]1C[NH+](C)C ZINC000169792961 373769992 /nfs/dbraw/zinc/76/99/92/373769992.db2.gz LCBLKKBJELFWJP-NXEZZACHSA-N 1 0 293.389 -1.429 50 0 CAAARO O=c1[nH]cc(S(=O)(=O)N2CC[C@H]3C[NH2+]C[C@H]32)c(=O)[nH]1 ZINC000036265598 373756168 /nfs/dbraw/zinc/75/61/68/373756168.db2.gz HYCRFOADOPONOI-NKWVEPMBSA-N 1 0 286.313 -1.542 50 0 CAAARO CSCC[C@H]([NH3+])C(=O)N[C@@H]1CCC(=O)NC1=O ZINC000090015610 373825019 /nfs/dbraw/zinc/82/50/19/373825019.db2.gz YRVQHFIVXHSRGX-NKWVEPMBSA-N 1 0 259.331 -1.012 50 0 CAAARO CN(C[C@H](O)CN1CCOCC1)C(=O)[C@H]1CCC[NH2+]1 ZINC000237234654 373831739 /nfs/dbraw/zinc/83/17/39/373831739.db2.gz SMVDMVKDGQXXNT-NWDGAFQWSA-N 1 0 271.361 -1.110 50 0 CAAARO CN(C[C@@H](O)CN1CCOCC1)C(=O)[C@H]1CCC[NH2+]1 ZINC000237223455 373832212 /nfs/dbraw/zinc/83/22/12/373832212.db2.gz SMVDMVKDGQXXNT-VXGBXAGGSA-N 1 0 271.361 -1.110 50 0 CAAARO C[C@@H]1CN(C(=O)CN2CC(=O)NC2=O)C[C@H](C)[NH2+]1 ZINC000153402601 373885679 /nfs/dbraw/zinc/88/56/79/373885679.db2.gz IOUFZKJBWOKLHC-OCAPTIKFSA-N 1 0 254.290 -1.253 50 0 CAAARO CCN1C[C@H](S(=O)(=O)N2CC[C@@H]([NH3+])C2)CC1=O ZINC000630092097 373853221 /nfs/dbraw/zinc/85/32/21/373853221.db2.gz BJBXJELNMJJCED-RKDXNWHRSA-N 1 0 261.347 -1.030 50 0 CAAARO C[C@@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)C[C@@H](C)[NH2+]1 ZINC000153919879 374021533 /nfs/dbraw/zinc/02/15/33/374021533.db2.gz XQITXDQBHLYJHW-NXEZZACHSA-N 1 0 280.328 -1.244 50 0 CAAARO [NH3+]C[C@H]1O[C@@H](CC(=O)N2CCOCC2)[C@H](O)[C@@H]1O ZINC000078931630 374080626 /nfs/dbraw/zinc/08/06/26/374080626.db2.gz YMCWPOPLINKYLD-GISOBZBCSA-N 1 0 260.290 -2.317 50 0 biogenic,in-vitro CAAARO C[C@H]1CN(C(=O)Cn2ccc(=O)[nH]c2=O)C[C@H](C)[NH2+]1 ZINC000154182381 374042656 /nfs/dbraw/zinc/04/26/56/374042656.db2.gz VTRKPEVJCOPEDA-IUCAKERBSA-N 1 0 266.301 -1.255 50 0 CAAARO Cn1c2[nH]c(=O)n(C)c(=O)c2nc1N1CC[NH2+]CC1 ZINC000096343696 374110635 /nfs/dbraw/zinc/11/06/35/374110635.db2.gz XIVNNBGCNUDZRR-UHFFFAOYSA-N 1 0 264.289 -1.218 50 0 CAAARO O=C(NCCN1CC[NH2+]CC1)C(=O)NCc1ccco1 ZINC000019537321 374094643 /nfs/dbraw/zinc/09/46/43/374094643.db2.gz RWTHOUGBJNUION-UHFFFAOYSA-N 1 0 280.328 -1.083 50 0 CAAARO C[N@H+]1C[C@H]2CN(C(=O)CN3CCOCC3=O)C[C@H]2C1 ZINC000328588116 374095140 /nfs/dbraw/zinc/09/51/40/374095140.db2.gz UULXVSZYNAETHI-PHIMTYICSA-N 1 0 267.329 -1.135 50 0 CAAARO O=S1(=O)C[C@H](O)[C@@H]([NH2+]CCN2CCOCC2)C1 ZINC000019791848 374099046 /nfs/dbraw/zinc/09/90/46/374099046.db2.gz BLNBPZISRSGEQR-UWVGGRQHSA-N 1 0 264.347 -1.934 50 0 CAAARO O=[n+]1c2ccccc2n(O)cc1[C@H](O)[C@H](O)[C@@H](O)CO ZINC000334157057 206120336 /nfs/dbraw/zinc/12/03/36/206120336.db2.gz ZRLSDLNSFCPLAR-SDDRHHMPSA-N 1 0 283.260 -1.459 50 0 CAAARO O=[n+]1c2ccccc2n(O)cc1[C@H](O)[C@H](O)[C@H](O)CO ZINC000334157056 206120989 /nfs/dbraw/zinc/12/09/89/206120989.db2.gz ZRLSDLNSFCPLAR-GRYCIOLGSA-N 1 0 283.260 -1.459 50 0 CAAARO C[NH+]1CCC(O)(CNC(=O)CN2CCOCC2)CC1 ZINC000679367570 545612029 /nfs/dbraw/zinc/61/20/29/545612029.db2.gz NZRGYIVCFYQIAY-UHFFFAOYSA-N 1 0 271.361 -1.109 50 0 CAAARO C[C@@H]1CC[NH2+]C[C@@H]1NS(=O)(=O)CCS(C)(=O)=O ZINC000071413219 296582075 /nfs/dbraw/zinc/58/20/75/296582075.db2.gz ZUDTYPZPHRPELC-BDAKNGLRSA-N 1 0 284.403 -1.052 50 0 CAAARO Cc1cn2nnc(C(=O)N3CC[C@@H]([NH3+])C3)c2c(=O)[nH]1 ZINC000221636332 409403624 /nfs/dbraw/zinc/40/36/24/409403624.db2.gz GWOWNNMGASZEIM-SSDOTTSWSA-N 1 0 262.273 -1.101 50 0 CAAARO Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O ZINC000003814316 169913209 /nfs/dbraw/zinc/91/32/09/169913209.db2.gz GVSGUDGNTHCZHI-KQYNXXCUSA-N 1 0 266.261 -2.014 50 0 in-vitro CAAARO CC(C)C[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(N)=O ZINC000004899523 170038122 /nfs/dbraw/zinc/03/81/22/170038122.db2.gz NOOJLZTTWSNHOX-VHSXEESVSA-N 1 0 284.360 -1.129 50 0 CAAARO CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]([NH3+])[C@@H]1O ZINC000008579841 170341690 /nfs/dbraw/zinc/34/16/90/170341690.db2.gz RYSMHWILUNYBFW-VENHTOENSA-N 1 0 294.315 -1.530 50 0 CAAARO Cc1nn(C)c(C)c1NC(=O)C(=O)NCC[NH2+]CCO ZINC000040287498 174219658 /nfs/dbraw/zinc/21/96/58/174219658.db2.gz XYRINDYNEPBROJ-UHFFFAOYSA-N 1 0 283.332 -1.326 50 0 CAAARO C[NH+](C)CCCN1CN=C(NS(C)(=O)=O)NC1 ZINC000040387226 174251808 /nfs/dbraw/zinc/25/18/08/174251808.db2.gz SQMTYSZOKMXTFO-UHFFFAOYSA-N 1 0 263.367 -1.337 50 0 CAAARO COc1ncccc1NC(=O)C(=O)NCC[NH2+]CCO ZINC000049550083 175487345 /nfs/dbraw/zinc/48/73/45/175487345.db2.gz FTAQPSUEKHJGSM-UHFFFAOYSA-N 1 0 282.300 -1.273 50 0 CAAARO O=C(NC[C@H](O)CN1CC[NH2+]CC1)c1cn[nH]n1 ZINC000072156706 176328399 /nfs/dbraw/zinc/32/83/99/176328399.db2.gz LROZONMGZXDECM-QMMMGPOBSA-N 1 0 254.294 -2.199 50 0 CAAARO O=C(C1=NNC(=O)CC1)N1CCO[C@@]2(C1)C[NH2+]CCOC2 ZINC000072162835 176330424 /nfs/dbraw/zinc/33/04/24/176330424.db2.gz GDHCTSFEVXMRCS-CYBMUJFWSA-N 1 0 296.327 -1.530 50 0 CAAARO CN1CCO[C@H](C[NH2+]Cc2cc(=O)n(C)c(=O)n2C)C1 ZINC000072267882 176352949 /nfs/dbraw/zinc/35/29/49/176352949.db2.gz JCKOCWKJPICKLI-LLVKDONJSA-N 1 0 282.344 -1.496 50 0 CAAARO CN1CCO[C@H](C[NH2+]CC(=O)N2CCOCC2)C1 ZINC000072267950 176353375 /nfs/dbraw/zinc/35/33/75/176353375.db2.gz FVHVBXKUDABLLP-LLVKDONJSA-N 1 0 257.334 -1.235 50 0 CAAARO O[C@@]1(CN2CCN(c3cnccn3)CC2)C[NH2+]CCOC1 ZINC000077406024 177264054 /nfs/dbraw/zinc/26/40/54/177264054.db2.gz BPWPXXIFYTYFRV-CQSZACIVSA-N 1 0 293.371 -1.051 50 0 CAAARO CC(C)C[C@H](NC(=O)c1cn(CC[NH3+])nn1)C(N)=O ZINC000077425631 177265912 /nfs/dbraw/zinc/26/59/12/177265912.db2.gz VIFFDWRXVMPBPU-QMMMGPOBSA-N 1 0 268.321 -1.133 50 0 CAAARO C[NH2+]CC(=O)NC[C@H]1CCN(c2cnn(C)c(=O)c2)C1 ZINC000077470151 177271736 /nfs/dbraw/zinc/27/17/36/177271736.db2.gz PTGWXNSPWFJZGT-SNVBAGLBSA-N 1 0 279.344 -1.058 50 0 CAAARO OCCn1ncc2c1CN(C[C@]1(O)CC[NH2+]C1)C2 ZINC000077564986 177281151 /nfs/dbraw/zinc/28/11/51/177281151.db2.gz XFCJMNVTAOBKKR-LBPRGKRZSA-N 1 0 252.318 -1.085 50 0 CAAARO C[C@@H]1C[N@H+](CC(=O)N2CCNC(=O)C2)C[C@H]1CO ZINC000190855671 230206489 /nfs/dbraw/zinc/20/64/89/230206489.db2.gz DFCOMWZTYCGTIH-ZJUUUORDSA-N 1 0 255.318 -1.495 50 0 CAAARO CCn1c(N2CC[NH2+]CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000009356344 276710313 /nfs/dbraw/zinc/71/03/13/276710313.db2.gz LAWHJLJJGGYZHB-UHFFFAOYSA-N 1 0 292.343 -1.137 50 0 CAAARO COC[C@H]([NH3+])C(=O)N1CCc2nc(C)n(C)c(=O)c2CC1 ZINC000065465693 277261116 /nfs/dbraw/zinc/26/11/16/277261116.db2.gz VNFGQJLATQVAKS-NSHDSACASA-N 1 0 294.355 -1.010 50 0 CAAARO CC[C@H]([NH3+])C(=O)N1CCN(S(N)(=O)=O)CC1 ZINC000038101534 280873534 /nfs/dbraw/zinc/87/35/34/280873534.db2.gz JKYWNZAUQVJHOD-ZETCQYMHSA-N 1 0 250.324 -1.929 50 0 CAAARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)CNS(C)(=O)=O ZINC000223920198 289396036 /nfs/dbraw/zinc/39/60/36/289396036.db2.gz NYOJMVOTEPEFKL-APHKKCJPSA-N 1 0 291.373 -1.631 50 0 CAAARO Cc1nc2c(c(=O)n1C)CN(C[C@]1(O)C[NH2+]CCOC1)C2 ZINC000077554965 293400664 /nfs/dbraw/zinc/40/06/64/293400664.db2.gz OLWXJMWYLOEKRD-CQSZACIVSA-N 1 0 294.355 -1.245 50 0 CAAARO C[C@H]1CC[NH2+]C[C@H]1NS(=O)(=O)CCS(C)(=O)=O ZINC000071413222 300003664 /nfs/dbraw/zinc/00/36/64/300003664.db2.gz ZUDTYPZPHRPELC-DTWKUNHWSA-N 1 0 284.403 -1.052 50 0 CAAARO NC(=O)C[NH+]1CCC2(CCN(C(=O)CO)C[C@@H]2CO)CC1 ZINC000097436988 303250286 /nfs/dbraw/zinc/25/02/86/303250286.db2.gz KYQANLNYSIPKAM-LLVKDONJSA-N 1 0 299.371 -1.613 50 0 CAAARO CN1CCN(CC(=O)N2CCO[C@@H](C[NH3+])C2)C1=O ZINC000534672452 328348210 /nfs/dbraw/zinc/34/82/10/328348210.db2.gz SMNGMGPUNDYSQN-VIFPVBQESA-N 1 0 256.306 -1.460 50 0 CAAARO C[NH2+][C@H]1CCCN(C(=O)Cn2ccc(=O)n(C)c2=O)C1 ZINC000133952210 522492393 /nfs/dbraw/zinc/49/23/93/522492393.db2.gz KOPUBNGWWLLUBN-JTQLQIEISA-N 1 0 280.328 -1.243 50 0 CAAARO Nc1ncnc2c1ncn2[C@H]1O[C@@H](C[NH3+])[C@H](O)[C@@H]1O ZINC000002522640 560187368 /nfs/dbraw/zinc/18/73/68/560187368.db2.gz GVSGUDGNTHCZHI-DEGSGYPDSA-N 1 0 266.261 -2.014 50 0 in-vitro CAAARO NC(=O)[C@@H](CO)NC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000071782960 567902138 /nfs/dbraw/zinc/90/21/38/567902138.db2.gz OMJCJQQYDQCCII-VHSXEESVSA-N 1 0 251.286 -1.481 50 0 CAAARO NC(=O)[C@@H](CO)NC(=O)[C@H]([NH3+])Cc1ccccc1 ZINC000071782961 567902252 /nfs/dbraw/zinc/90/22/52/567902252.db2.gz OMJCJQQYDQCCII-NXEZZACHSA-N 1 0 251.286 -1.481 50 0 CAAARO CC(C)[C@@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] ZINC000001579826 574411237 /nfs/dbraw/zinc/41/12/37/574411237.db2.gz DAQIJMOLTMGJLO-HTQZYQBOSA-N 1 0 273.337 -1.198 50 0 endogenous,in-man CAAARO C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000002522665 574411845 /nfs/dbraw/zinc/41/18/45/574411845.db2.gz HYLXOQURIOCKIH-VQVTYTSYSA-N 1 0 275.309 -2.473 50 0 endogenous,in-man CAAARO CC(C)[C@H]([NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000003156383 574411952 /nfs/dbraw/zinc/41/19/52/574411952.db2.gz IBIDRSSEHFLGSD-SFYZADRCSA-N 1 0 273.337 -1.198 50 0 endogenous,in-vitro CAAARO CN(C)C(=O)NCC(=O)N1CCN2CC[N@H+](C)C[C@@H]2C1 ZINC000257372069 656074491 /nfs/dbraw/zinc/07/44/91/656074491.db2.gz CMOQVYXHCDBZTM-LLVKDONJSA-N 1 0 283.376 -1.284 50 0 CAAARO O=c1[nH]ccn1CC[N@H+]1C[C@H](O)[C@@H](N2CCOCC2)C1 ZINC000252482375 656094025 /nfs/dbraw/zinc/09/40/25/656094025.db2.gz DEAHKFXPPNPKPK-RYUDHWBXSA-N 1 0 282.344 -1.446 50 0 CAAARO CC[N@H+](CCO)C[C@@H]1CN(C(=O)c2cn[nH]n2)C[C@@H]1CO ZINC000092062493 656911773 /nfs/dbraw/zinc/91/17/73/656911773.db2.gz PBNXQAXHLVZRJS-GHMZBOCLSA-N 1 0 297.359 -1.201 50 0 CAAARO NS(=O)(=O)c1ccc(CC[NH2+][C@H]2CC(=O)NC2=O)cc1 ZINC000019882091 657282833 /nfs/dbraw/zinc/28/28/33/657282833.db2.gz BQAHVGZFDVWWIR-JTQLQIEISA-N 1 0 297.336 -1.119 50 0 CAAARO CN1C[C@@H]([NH3+])C[C@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000067841798 782730081 /nfs/dbraw/zinc/73/00/81/782730081.db2.gz AWKKYLRHHRJEGI-GUBZILKMSA-N 1 0 254.334 -1.197 50 0 CAAARO Nc1nnnn1CC(=O)N1CCC[C@@]2(CC[NH2+]C2)C1 ZINC000071315725 782741960 /nfs/dbraw/zinc/74/19/60/782741960.db2.gz NGVPFDAHLJDPCL-NSHDSACASA-N 1 0 265.321 -1.143 50 0 CAAARO Cn1nc(CN2CCCC[C@@H]([NH3+])C2=O)n(C)c1=O ZINC000725343519 775247949 /nfs/dbraw/zinc/24/79/49/775247949.db2.gz DQKVVMBMRWYRSG-MRVPVSSYSA-N 1 0 253.306 -1.041 50 0 CAAARO C[NH+](C)[C@H]1CN(S(=O)(=O)c2cn[nH]c2)C[C@@H]1O ZINC000823730117 776468808 /nfs/dbraw/zinc/46/88/08/776468808.db2.gz NHSLQPSQKKSIPN-IUCAKERBSA-N 1 0 260.319 -1.295 50 0 CAAARO C[N@@H+]1CCCN(CC(=O)N2CC[C@H](O)[C@@H](O)C2)CC1 ZINC000823778395 776469449 /nfs/dbraw/zinc/46/94/49/776469449.db2.gz UYJGBDDAFZLTOV-RYUDHWBXSA-N 1 0 271.361 -1.422 50 0 CAAARO O=C([C@H]1C=CC[NH2+]1)N1CCN(CCn2cncn2)CC1 ZINC000827785144 776483419 /nfs/dbraw/zinc/48/34/19/776483419.db2.gz AXEQKXBIGKDSEY-GFCCVEGCSA-N 1 0 276.344 -1.050 50 0 CAAARO C[NH+](C)C[C@H](O)CN1CCN(C(=O)C2(CO)CC2)CC1 ZINC000828684820 776488396 /nfs/dbraw/zinc/48/83/96/776488396.db2.gz KXUUXNLATSAKMK-LBPRGKRZSA-N 1 0 285.388 -1.174 50 0 CAAARO CN(C)S(=O)(=O)CCC[N@@H+]1CC[C@H](O)[C@@H](O)C1 ZINC000828895232 776489975 /nfs/dbraw/zinc/48/99/75/776489975.db2.gz LQYMFFFBRADMJH-UWVGGRQHSA-N 1 0 266.363 -1.305 50 0 CAAARO O=C(CN1C[C@H](O)[C@@H]([NH+]2CCCC2)C1)N1CCOCC1 ZINC000828896633 776490526 /nfs/dbraw/zinc/49/05/26/776490526.db2.gz CYNVMUNZEVCJFC-STQMWFEESA-N 1 0 283.372 -1.014 50 0 CAAARO NC(=O)C[N@@H+]1CCC[C@H](C(=O)N[C@@H]2CCOC[C@H]2O)C1 ZINC000952980665 781566039 /nfs/dbraw/zinc/56/60/39/781566039.db2.gz HRMPEBWBOGNLRE-HBNTYKKESA-N 1 0 285.344 -1.550 50 0 CAAARO C[NH+](C)C[C@H](O)CNS(=O)(=O)N1CCCC1 ZINC000717275614 883989972 /nfs/dbraw/zinc/98/99/72/883989972.db2.gz DNWKRXVARTZULF-SECBINFHSA-N 1 0 251.352 -1.161 50 0 CAAARO C[NH+](C)C[C@@H](O)CNS(=O)(=O)N1CCCC1 ZINC000717275615 883990382 /nfs/dbraw/zinc/99/03/82/883990382.db2.gz DNWKRXVARTZULF-VIFPVBQESA-N 1 0 251.352 -1.161 50 0 CAAARO Cc1cc(=O)n(CC[N@@H+]2CC[C@H](O)[C@H](O)C2)c(=O)[nH]1 ZINC001506410977 893932212 /nfs/dbraw/zinc/93/22/12/893932212.db2.gz NFCCNSSAEHSKJN-VHSXEESVSA-N 1 0 269.301 -1.315 50 0 CAAARO Cc1cc(=O)n(CC[N@@H+]2CC[C@H](CO)[C@H](O)C2)c(=O)[nH]1 ZINC001529174674 894344499 /nfs/dbraw/zinc/34/44/99/894344499.db2.gz WRTUVUVTZBOCMD-GHMZBOCLSA-N 1 0 283.328 -1.068 50 0 CAAARO Cc1cc(C[C@@H]2C[N@@H+](C(CO)CO)C[C@H]2O)[nH]n1 ZINC001529189769 894346751 /nfs/dbraw/zinc/34/67/51/894346751.db2.gz YCTHOVMRHZKJMB-BXKDBHETSA-N 1 0 255.318 -1.093 50 0 CAAARO NC(=O)CNC(=O)Cn1ccc([C@@H]2CCC[NH2+]C2)n1 ZINC000426383076 230416458 /nfs/dbraw/zinc/41/64/58/230416458.db2.gz GVCWATMSIZARPG-SECBINFHSA-N 1 0 265.317 -1.048 50 0 CAAARO O=C([O-])[C@@H]1C[NH2+]CCN(C(=O)C2CC[NH+](CCO)CC2)C1 ZINC000097155905 185550719 /nfs/dbraw/zinc/55/07/19/185550719.db2.gz LOKLIZORNHLQFJ-GFCCVEGCSA-N 1 0 299.371 -1.177 50 0 CAAARO Cn1c(=O)[nH]cc(CC(=O)N2C[C@H]([NH3+])[C@@H](C3CC3)C2)c1=O ZINC000091441479 180156994 /nfs/dbraw/zinc/15/69/94/180156994.db2.gz QVMJBEUNZHYWKE-MNOVXSKESA-N 1 0 292.339 -1.188 50 0 CAAARO NC(=O)[C@H]1CN(c2cc(=O)n3ccccc3n2)CC[NH2+]1 ZINC000012798942 283355610 /nfs/dbraw/zinc/35/56/10/283355610.db2.gz FJUKCSROVOMFEM-SECBINFHSA-N 1 0 273.296 -1.042 50 0 CAAARO COC(=O)C[C@@H]1C(C(=O)OC)[N+](=O)O[C@@H]1C(=O)OC ZINC000002273152 372761804 /nfs/dbraw/zinc/76/18/04/372761804.db2.gz GLOFMBBVFAZVSU-XRGYYRRGSA-N 1 0 275.213 -1.223 50 0 CAAARO O=C([C@H]1C[NH2+]CCO1)N1CCC[C@@H](N2CCNCC2=O)C1 ZINC000186701176 372761986 /nfs/dbraw/zinc/76/19/86/372761986.db2.gz DIVXILNKICGIJA-VXGBXAGGSA-N 1 0 296.371 -1.602 50 0 CAAARO CN1C(=O)[C@H](CC(=O)N2CC[NH2+]CC2)N(C)C1=O ZINC000004298811 372769423 /nfs/dbraw/zinc/76/94/23/372769423.db2.gz NMSAPRWCPFUYQC-QMMMGPOBSA-N 1 0 254.290 -1.299 50 0 CAAARO O=S1(=O)C[C@H]([NH2+]CCCN2CCOCC2)[C@H](O)C1 ZINC000004340004 372770195 /nfs/dbraw/zinc/77/01/95/372770195.db2.gz MRUSFGXEQJNQMH-WDEREUQCSA-N 1 0 278.374 -1.544 50 0 CAAARO C[C@@H]1C[NH2+]CCN1C(=O)/C=C\c1cn(C)c(=O)n(C)c1=O ZINC000255378239 372776189 /nfs/dbraw/zinc/77/61/89/372776189.db2.gz BTMDMEFVWNVQEN-UMCURTJPSA-N 1 0 292.339 -1.083 50 0 CAAARO [NH3+]CCS(=O)(=O)N1CCN(c2ncccn2)CC1 ZINC000011755728 372787052 /nfs/dbraw/zinc/78/70/52/372787052.db2.gz LBPJWEFPLQGVDV-UHFFFAOYSA-N 1 0 271.346 -1.113 50 0 CAAARO O=C(CN1CC[NH2+]CC1)N[C@H]1CCS(=O)(=O)C1 ZINC000019976636 372797574 /nfs/dbraw/zinc/79/75/74/372797574.db2.gz OHCOMNFXDYYQGL-VIFPVBQESA-N 1 0 261.347 -1.805 50 0 CAAARO [NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@H](OCc2ccccc2)[C@H]1O ZINC000044962910 372834118 /nfs/dbraw/zinc/83/41/18/372834118.db2.gz QXJRFJWFMMVPGX-FHUSYTEZSA-N 1 0 269.297 -1.031 50 0 in-vitro CAAARO C[C@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)C[C@@H]1[NH+](C)C ZINC000084714335 372834397 /nfs/dbraw/zinc/83/43/97/372834397.db2.gz PJQZKCHYXCHDQM-QWRGUYRKSA-N 1 0 294.355 -1.045 50 0 CAAARO CNC(=O)C[C@@H]1C(=O)NCCN1C1CC[NH2+]CC1 ZINC000067872729 372862787 /nfs/dbraw/zinc/86/27/87/372862787.db2.gz QFOLVIKJIGISHC-SNVBAGLBSA-N 1 0 254.334 -1.325 50 0 CAAARO CNC(=O)C[C@H]1C(=O)NCCN1C1CC[NH2+]CC1 ZINC000067872730 372863378 /nfs/dbraw/zinc/86/33/78/372863378.db2.gz QFOLVIKJIGISHC-JTQLQIEISA-N 1 0 254.334 -1.325 50 0 CAAARO O=c1[nH]cc(S(=O)(=O)NC[C@@H]2C[C@H](F)C[NH2+]2)c(=O)[nH]1 ZINC000082155605 372879772 /nfs/dbraw/zinc/87/97/72/372879772.db2.gz LZPKNARFAGNGLC-WDSKDSINSA-N 1 0 292.292 -1.959 50 0 CAAARO CC[NH+](CC)CC(=O)N(C)c1c(N)n(C)c(=O)[nH]c1=O ZINC000004748556 372878018 /nfs/dbraw/zinc/87/80/18/372878018.db2.gz QKARCFIXRLNECT-UHFFFAOYSA-N 1 0 283.332 -1.040 50 0 CAAARO O=C(NCc1cc2n(n1)CC[NH2+]C2)c1c[nH]c(=O)[nH]1 ZINC000082147261 372879146 /nfs/dbraw/zinc/87/91/46/372879146.db2.gz JJYWWIJCQIFOSF-UHFFFAOYSA-N 1 0 262.273 -1.067 50 0 CAAARO CS(=O)(=O)NC1CC[NH+](C[C@H](O)CO)CC1 ZINC000065420843 372861155 /nfs/dbraw/zinc/86/11/55/372861155.db2.gz GRJUGMGFNHGKNP-VIFPVBQESA-N 1 0 252.336 -1.647 50 0 CAAARO Cn1c2c(nc1N1CC[NH2+]C[C@H](O)C1)n(C)c(=O)[nH]c2=O ZINC000097480481 372894589 /nfs/dbraw/zinc/89/45/89/372894589.db2.gz SXTXKOAMXIZXLY-ZETCQYMHSA-N 1 0 294.315 -2.269 50 0 CAAARO O=C(C[NH2+]C1CC1)N1CCN(Cc2cn[nH]n2)C[C@@H](O)C1 ZINC000097759381 372898799 /nfs/dbraw/zinc/89/87/99/372898799.db2.gz JJFYRLYDLZFPHN-GFCCVEGCSA-N 1 0 294.359 -1.438 50 0 CAAARO C[NH+](C)[C@H]1CCCN(C(=O)CN2CCNCC2=O)C1 ZINC000237045686 372909654 /nfs/dbraw/zinc/90/96/54/372909654.db2.gz YUAWNEXRRANVEC-NSHDSACASA-N 1 0 268.361 -1.029 50 0 CAAARO C[C@H]1CCC[NH2+][C@H]1CNC(=O)CN1CCNCC1=O ZINC000408525945 372925020 /nfs/dbraw/zinc/92/50/20/372925020.db2.gz UPUWBJJEKXEAOL-QWRGUYRKSA-N 1 0 268.361 -1.078 50 0 CAAARO CN(CC[N@H+](C)C1CC1)C(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 ZINC000408517329 372926093 /nfs/dbraw/zinc/92/60/93/372926093.db2.gz HAAFJPHMUSTNIS-JHJVBQTASA-N 1 0 284.356 -1.048 50 0 CAAARO C[NH+](C)[C@@H]1CN(C(=O)CCn2cnnn2)C[C@H]1CO ZINC000409420132 372930116 /nfs/dbraw/zinc/93/01/16/372930116.db2.gz BXMHWLHTMJLLRM-VHSXEESVSA-N 1 0 268.321 -1.556 50 0 CAAARO CN(C(=O)Cn1ccc(=O)n(C)c1=O)[C@@H]1CC[NH2+]C1 ZINC000179100481 372962627 /nfs/dbraw/zinc/96/26/27/372962627.db2.gz FUBJWMKZHQKIGB-SECBINFHSA-N 1 0 266.301 -1.633 50 0 CAAARO Cn1c(=O)[nH]cc(CC(=O)N[C@@H]2C[C@@H](CO)[N@H+](C)C2)c1=O ZINC000215038855 373209826 /nfs/dbraw/zinc/20/98/26/373209826.db2.gz KWQIDQNEDXPBMS-ZJUUUORDSA-N 1 0 296.327 -2.203 50 0 CAAARO [NH3+][C@@H](CO)C(=O)NCc1cccc(-c2nn[nH]n2)c1 ZINC000222406432 373233506 /nfs/dbraw/zinc/23/35/06/373233506.db2.gz WVIVBVJTPJXKOR-VIFPVBQESA-N 1 0 262.273 -1.198 50 0 CAAARO CN1CC[N@H+](C)C[C@H]1CC(=O)NCc1nc(C(N)=O)no1 ZINC000244873462 373298119 /nfs/dbraw/zinc/29/81/19/373298119.db2.gz WQVKLKKNDHJUDO-MRVPVSSYSA-N 1 0 296.331 -1.579 50 0 CAAARO [NH3+]CC(=O)N1CCOCCOCCOCCOCC1 ZINC000003896118 373439432 /nfs/dbraw/zinc/43/94/32/373439432.db2.gz YXAMQIUFHUYYJA-UHFFFAOYSA-N 1 0 276.333 -1.146 50 0 CAAARO C[C@H](NC(=O)c1cn(C[C@H]2CCC[NH2+]2)nn1)C(N)=O ZINC000299803802 373458315 /nfs/dbraw/zinc/45/83/15/373458315.db2.gz DPWOITSRDFNIPK-JGVFFNPUSA-N 1 0 266.305 -1.366 50 0 CAAARO O=C(NCc1nnc2n1CC[NH2+]CC2)[C@@H]1CCC(=O)N1 ZINC000299769142 373458841 /nfs/dbraw/zinc/45/88/41/373458841.db2.gz NTAKDLARPQYRQZ-QMMMGPOBSA-N 1 0 278.316 -1.681 50 0 CAAARO C[NH+](C)CCNc1c(=O)c(=O)c1N1CCN(C=O)CC1 ZINC000101706018 373593923 /nfs/dbraw/zinc/59/39/23/373593923.db2.gz UHFDHOIUQXIRTI-UHFFFAOYSA-N 1 0 280.328 -1.466 50 0 CAAARO CC[C@H](C)[C@@H](NC(=O)[C@H](C)NC(=O)C[NH3+])C(N)=O ZINC000245204271 373594047 /nfs/dbraw/zinc/59/40/47/373594047.db2.gz KIBBSDIBHULULV-ACLDMZEESA-N 1 0 258.322 -1.534 50 0 CAAARO C[NH+](C)CCCNc1c(=O)c(=O)c1N1CCN(C=O)CC1 ZINC000101709179 373594507 /nfs/dbraw/zinc/59/45/07/373594507.db2.gz GQPLHBUUCVKALF-UHFFFAOYSA-N 1 0 294.355 -1.075 50 0 CAAARO Cn1cnc2c1c(=O)n(CC[NH2+]CCO)c(=O)n2C ZINC000001646905 373627926 /nfs/dbraw/zinc/62/79/26/373627926.db2.gz GCBYEJFGRAZNDG-UHFFFAOYSA-N 1 0 267.289 -1.984 50 0 biogenic CAAARO NC(=O)CNC(=O)Cn1ccc([C@H]2CCC[NH2+]C2)n1 ZINC000426383077 373730649 /nfs/dbraw/zinc/73/06/49/373730649.db2.gz GVCWATMSIZARPG-VIFPVBQESA-N 1 0 265.317 -1.048 50 0 CAAARO C[C@@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)CC[NH2+]1 ZINC000155170417 373756653 /nfs/dbraw/zinc/75/66/53/373756653.db2.gz SMNPMZBAMLBRGC-SECBINFHSA-N 1 0 266.301 -1.633 50 0 CAAARO C[C@H]1CN(C(=O)CN2C(=O)CNC2=O)C[C@@H]1[NH+](C)C ZINC000076051595 373823194 /nfs/dbraw/zinc/82/31/94/373823194.db2.gz MAHPLJFTICWXRH-IUCAKERBSA-N 1 0 268.317 -1.053 50 0 CAAARO C[C@@H]1CN(C(=O)CN2C(=O)CNC2=O)C[C@H]1[NH+](C)C ZINC000076051600 373823590 /nfs/dbraw/zinc/82/35/90/373823590.db2.gz MAHPLJFTICWXRH-RKDXNWHRSA-N 1 0 268.317 -1.053 50 0 CAAARO Cn1c(=O)cc(CN2CC[NH+](CCO)CC2)n(C)c1=O ZINC000089741051 373823730 /nfs/dbraw/zinc/82/37/30/373823730.db2.gz UOYSZPZJAFBJBK-UHFFFAOYSA-N 1 0 282.344 -1.806 50 0 CAAARO CSCC[C@H]([NH3+])C(=O)N[C@H]1CCC(=O)NC1=O ZINC000090015612 373826106 /nfs/dbraw/zinc/82/61/06/373826106.db2.gz YRVQHFIVXHSRGX-BQBZGAKWSA-N 1 0 259.331 -1.012 50 0 CAAARO CCN1C[C@H](S(=O)(=O)N2CC[C@H]([NH3+])C2)CC1=O ZINC000630092086 373853981 /nfs/dbraw/zinc/85/39/81/373853981.db2.gz BJBXJELNMJJCED-DTWKUNHWSA-N 1 0 261.347 -1.030 50 0 CAAARO CCN1C[C@@H](S(=O)(=O)N2CC[C@H]([NH3+])C2)CC1=O ZINC000630092090 373854297 /nfs/dbraw/zinc/85/42/97/373854297.db2.gz BJBXJELNMJJCED-IUCAKERBSA-N 1 0 261.347 -1.030 50 0 CAAARO C[C@H]1CN(C(=O)CN2CC(=O)NC2=O)C[C@H]1[NH+](C)C ZINC000078895844 374094078 /nfs/dbraw/zinc/09/40/78/374094078.db2.gz SLKUSZQKGGGMFM-DTWKUNHWSA-N 1 0 268.317 -1.053 50 0 CAAARO CN1CCO[C@H](C[NH2+]CC(=O)N2CCNC(=O)C2)C1 ZINC000078783627 374095385 /nfs/dbraw/zinc/09/53/85/374095385.db2.gz XWCNTPQWRZHSOE-SNVBAGLBSA-N 1 0 270.333 -2.135 50 0 CAAARO O=S1(=O)C[C@H]([NH2+]CCN2CCOCC2)[C@H](O)C1 ZINC000019791847 374097371 /nfs/dbraw/zinc/09/73/71/374097371.db2.gz BLNBPZISRSGEQR-VHSXEESVSA-N 1 0 264.347 -1.934 50 0 CAAARO O=S1(=O)C[C@H](O)[C@H]([NH2+]CCN2CCOCC2)C1 ZINC000019791850 374097874 /nfs/dbraw/zinc/09/78/74/374097874.db2.gz BLNBPZISRSGEQR-ZJUUUORDSA-N 1 0 264.347 -1.934 50 0 CAAARO C[NH+](Cc1c[nH]c(=O)[nH]c1=O)Cc1c[nH]c(=O)[nH]c1=O ZINC000095095499 374102535 /nfs/dbraw/zinc/10/25/35/374102535.db2.gz CVKUZTUYEZTCFY-UHFFFAOYSA-N 1 0 279.256 -1.928 50 0 CAAARO Cc1nc(CC[NH3+])cc(N[C@H](C(N)=O)[C@@H](C)O)n1 ZINC000067789573 374166608 /nfs/dbraw/zinc/16/66/08/374166608.db2.gz PEEQBQVHJYERPX-LDWIPMOCSA-N 1 0 253.306 -1.067 50 0 CAAARO C[C@H]1CC[NH2+]C[C@@H]1NS(=O)(=O)CCS(C)(=O)=O ZINC000071413220 300000775 /nfs/dbraw/zinc/00/07/75/300000775.db2.gz ZUDTYPZPHRPELC-IUCAKERBSA-N 1 0 284.403 -1.052 50 0 CAAARO CC(C)NS(=O)(=O)N1CCN(C(=O)C[NH+](C)C)CC1 ZINC000408139288 252223418 /nfs/dbraw/zinc/22/34/18/252223418.db2.gz GBECLDCLFWUSPB-UHFFFAOYSA-N 1 0 292.405 -1.065 50 0 CAAARO OCC(CO)[N@@H+]1CC[C@@H]2OCc3cnnn3[C@H]2C1 ZINC000299787082 285246813 /nfs/dbraw/zinc/24/68/13/285246813.db2.gz SWTOBUSELMUBKG-QWRGUYRKSA-N 1 0 254.290 -1.223 50 0 CAAARO [NH3+]CCNC(=O)CN1C(=O)COc2cccnc21 ZINC000031946450 134761675 /nfs/dbraw/zinc/76/16/75/134761675.db2.gz QLEVDQQKNUNUAR-UHFFFAOYSA-N 1 0 250.258 -1.118 50 0 CAAARO Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2[NH3+])c(=O)[nH]1 ZINC000071250605 409332108 /nfs/dbraw/zinc/33/21/08/409332108.db2.gz ROPTVRLUGSPXNH-CQOARYKOSA-N 1 0 282.260 -2.720 50 0 CAAARO CCS(=O)(=O)NC[C@H](C)[NH2+]CCc1nc(N)n[nH]1 ZINC000534646011 409734814 /nfs/dbraw/zinc/73/48/14/409734814.db2.gz DYZZVHTWIWKKJY-ZETCQYMHSA-N 1 0 276.366 -1.153 50 0 CAAARO CCS(=O)(=O)NC[C@@H](C)[NH2+]CCc1nc(N)n[nH]1 ZINC000534646010 409736879 /nfs/dbraw/zinc/73/68/79/409736879.db2.gz DYZZVHTWIWKKJY-SSDOTTSWSA-N 1 0 276.366 -1.153 50 0 CAAARO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CO ZINC000002243060 169782849 /nfs/dbraw/zinc/78/28/49/169782849.db2.gz UAUGDEYUYGSDKN-UWVGGRQHSA-N 1 0 251.286 -1.481 50 0 CAAARO CN1C(=O)[C@@H](CC(=O)N2CC[NH2+]CC2)N(C)C1=O ZINC000004298810 169955259 /nfs/dbraw/zinc/95/52/59/169955259.db2.gz NMSAPRWCPFUYQC-MRVPVSSYSA-N 1 0 254.290 -1.299 50 0 CAAARO CC[C@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)C[NH3+])C(N)=O ZINC000004992607 170050998 /nfs/dbraw/zinc/05/09/98/170050998.db2.gz KIBBSDIBHULULV-LKEWCRSYSA-N 1 0 258.322 -1.534 50 0 CAAARO CC[C@@H](C)[C@H](NC(=O)[C@@H](C)NC(=O)C[NH3+])C(N)=O ZINC000004992604 170051304 /nfs/dbraw/zinc/05/13/04/170051304.db2.gz KIBBSDIBHULULV-BHNWBGBOSA-N 1 0 258.322 -1.534 50 0 CAAARO Cn1c(C[NH+]2CCC(C(N)=O)CC2)cc(=O)n(C)c1=O ZINC000012818911 170513289 /nfs/dbraw/zinc/51/32/89/170513289.db2.gz LLCZTPCDYNYVRC-UHFFFAOYSA-N 1 0 280.328 -1.219 50 0 CAAARO Cn1c2ncn(CN3CC[NH+](C)CC3)c2c(=O)n(C)c1=O ZINC000020330546 171151865 /nfs/dbraw/zinc/15/18/65/171151865.db2.gz ZWTJZSFDRNSUAS-UHFFFAOYSA-N 1 0 292.343 -1.361 50 0 biogenic CAAARO COC[C@H]1CCCN1[C@H]1[C@@H](C[NH3+])O[C@@H](CO)[C@H]1O ZINC000020465259 171209442 /nfs/dbraw/zinc/20/94/42/171209442.db2.gz PTALDTQBPODCGR-LDMBFOFVSA-N 1 0 260.334 -1.455 50 0 biogenic,in-vitro CAAARO Nc1nc2c(ncn2[C@@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000038580950 174148690 /nfs/dbraw/zinc/14/86/90/174148690.db2.gz JUWYSPSHBRXOGR-UUOKFMHZSA-N 1 0 282.260 -2.720 50 0 CAAARO COc1ccc(NC(=O)C(=O)NCC[NH2+]CCO)cn1 ZINC000040282930 174218987 /nfs/dbraw/zinc/21/89/87/174218987.db2.gz UTYHOBJGFHHCRP-UHFFFAOYSA-N 1 0 282.300 -1.273 50 0 CAAARO Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(N)n1 ZINC000044168239 175148596 /nfs/dbraw/zinc/14/85/96/175148596.db2.gz DIFJLWYUVQLAHS-DXTOWSMRSA-N 1 0 281.276 -2.431 50 0 CAAARO O=C(NCC[NH2+]CCO)C(=O)Nc1c[nH]ccc1=O ZINC000044903029 175274703 /nfs/dbraw/zinc/27/47/03/175274703.db2.gz JSXYADGMPSWFTL-UHFFFAOYSA-N 1 0 268.273 -1.989 50 0 CAAARO NC(=O)C[NH2+]C[C@@]1(O)CCCN(CC2CC2)C1=O ZINC000067674650 175782655 /nfs/dbraw/zinc/78/26/55/175782655.db2.gz PDNWJSYBSQJFQL-LBPRGKRZSA-N 1 0 255.318 -1.175 50 0 CAAARO CN1CCO[C@H](C[NH2+]CC(=O)N2CCCC[C@@H]2C(N)=O)C1 ZINC000069895665 175860588 /nfs/dbraw/zinc/86/05/88/175860588.db2.gz ZXYVJMPBMPXOOS-VXGBXAGGSA-N 1 0 298.387 -1.227 50 0 CAAARO Cn1nnnc1SCCNC(=O)C[C@@H]1COCC[NH2+]1 ZINC000072147866 176325950 /nfs/dbraw/zinc/32/59/50/176325950.db2.gz AYYCQOHGPAUTFJ-MRVPVSSYSA-N 1 0 286.361 -1.203 50 0 CAAARO C[NH+](C)C[C@]1(O)CCN(C(=O)CCCn2cnnn2)C1 ZINC000072157625 176329563 /nfs/dbraw/zinc/32/95/63/176329563.db2.gz FABZIAVEMXKERF-GFCCVEGCSA-N 1 0 282.348 -1.022 50 0 CAAARO O=C(C1=NNC(=O)CC1)N1CCO[C@]2(C1)C[NH2+]CCOC2 ZINC000072162836 176330324 /nfs/dbraw/zinc/33/03/24/176330324.db2.gz GDHCTSFEVXMRCS-ZDUSSCGKSA-N 1 0 296.327 -1.530 50 0 CAAARO O=C1NC2(CC[NH2+]CC2)C(=O)N1CCn1cncn1 ZINC000077389903 177261932 /nfs/dbraw/zinc/26/19/32/177261932.db2.gz QYFGFHMIPCXSGI-UHFFFAOYSA-N 1 0 264.289 -1.048 50 0 CAAARO O[C@]1(CN2CCN(c3cnccn3)CC2)C[NH2+]CCOC1 ZINC000077406025 177264031 /nfs/dbraw/zinc/26/40/31/177264031.db2.gz BPWPXXIFYTYFRV-AWEZNQCLSA-N 1 0 293.371 -1.051 50 0 CAAARO OCCn1ncc2c1CN(C[C@@]1(O)CC[NH2+]C1)C2 ZINC000077564991 177281337 /nfs/dbraw/zinc/28/13/37/177281337.db2.gz XFCJMNVTAOBKKR-GFCCVEGCSA-N 1 0 252.318 -1.085 50 0 CAAARO Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)[nH]1 ZINC000078175055 177325940 /nfs/dbraw/zinc/32/59/40/177325940.db2.gz ROPTVRLUGSPXNH-DXTOWSMRSA-N 1 0 282.260 -2.720 50 0 in-vitro CAAARO CS[C@@H]1O[C@H]([C@H]([NH3+])[C@H](C)O)[C@H](O)[C@H](O)[C@@H]1O ZINC000071772721 274183917 /nfs/dbraw/zinc/18/39/17/274183917.db2.gz AEEIMWYSDWZKAT-ANFQJMKFSA-N 1 0 253.320 -2.135 50 0 CAAARO CN(C)c1nc(N)nc(CNC(=O)C[C@H]2COCC[NH2+]2)n1 ZINC000072119455 276895025 /nfs/dbraw/zinc/89/50/25/276895025.db2.gz BDFSNIGNKOXXPZ-QMMMGPOBSA-N 1 0 295.347 -1.486 50 0 CAAARO CN(C)c1nc(N)nc(CNC(=O)C[C@@H]2COCC[NH2+]2)n1 ZINC000072119454 276895093 /nfs/dbraw/zinc/89/50/93/276895093.db2.gz BDFSNIGNKOXXPZ-MRVPVSSYSA-N 1 0 295.347 -1.486 50 0 CAAARO CC[C@H]([NH3+])C(=O)N1CCC2(CC1)NCCNC2=O ZINC000067694733 287924968 /nfs/dbraw/zinc/92/49/68/287924968.db2.gz SFQRTSSDIFWHRR-VIFPVBQESA-N 1 0 254.334 -1.196 50 0 CAAARO CC(=O)N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH3+])[C@@H]2O)CC1 ZINC000020463689 278044265 /nfs/dbraw/zinc/04/42/65/278044265.db2.gz SMKPDPYRSRUSLD-PZWNZHSQSA-N 1 0 271.317 -2.038 50 0 biogenic,in-vitro CAAARO CN(C)S(=O)(=O)N1CC[C@@]2(O)CC[NH2+]C[C@H]2C1 ZINC000253495852 289258416 /nfs/dbraw/zinc/25/84/16/289258416.db2.gz SWGUOGNOYNFCJR-UWVGGRQHSA-N 1 0 263.363 -1.161 50 0 CAAARO CS[C@@H]1O[C@H]([C@H]([NH3+])[C@H](C)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255961837 295651165 /nfs/dbraw/zinc/65/11/65/295651165.db2.gz AEEIMWYSDWZKAT-XKXQBFNISA-N 1 0 253.320 -2.135 50 0 CAAARO NC(=O)C[NH+]1CCC2(CCN(C(=O)CO)C[C@H]2CO)CC1 ZINC000097436989 303250268 /nfs/dbraw/zinc/25/02/68/303250268.db2.gz KYQANLNYSIPKAM-NSHDSACASA-N 1 0 299.371 -1.613 50 0 CAAARO CN1CCN(CC(=O)NC[C@@H](O)C[NH+](C)C)C1=O ZINC000534587228 328315822 /nfs/dbraw/zinc/31/58/22/328315822.db2.gz RJUKNJAXFPQFBT-SECBINFHSA-N 1 0 258.322 -1.608 50 0 CAAARO CN1CCN(CC(=O)NC[C@H](O)C[NH+](C)C)C1=O ZINC000534587229 328315865 /nfs/dbraw/zinc/31/58/65/328315865.db2.gz RJUKNJAXFPQFBT-VIFPVBQESA-N 1 0 258.322 -1.608 50 0 CAAARO C[C@@H]1CN(C(=O)CN2CC(=O)NC2=O)C[C@@H](C)[NH2+]1 ZINC000153402838 330643510 /nfs/dbraw/zinc/64/35/10/330643510.db2.gz IOUFZKJBWOKLHC-HTQZYQBOSA-N 1 0 254.290 -1.253 50 0 CAAARO C[C@@H]1CN(C(=O)CN2CCNCC2=O)C[C@@H](C)[NH2+]1 ZINC000154272237 524778827 /nfs/dbraw/zinc/77/88/27/524778827.db2.gz KXXNKZTXVYHCEH-NXEZZACHSA-N 1 0 254.334 -1.373 50 0 CAAARO CC(C)NC(=O)CN1CCN(C(=O)[C@@H]2C[NH2+]CCO2)CC1 ZINC000236638601 529129454 /nfs/dbraw/zinc/12/94/54/529129454.db2.gz BWAMNZNPDFZFTQ-LBPRGKRZSA-N 1 0 298.387 -1.356 50 0 CAAARO Cc1cc(=O)n(CC[N@@H+](C)C[C@@H](O)CO)c(=O)[nH]1 ZINC000253536000 545526685 /nfs/dbraw/zinc/52/66/85/545526685.db2.gz AOZHSBUYKXQZEX-SECBINFHSA-N 1 0 257.290 -1.458 50 0 CAAARO C[NH+](C)C[C@@H]1CN(C(=O)Cn2ncnn2)C[C@@H]1CO ZINC000091547268 545548361 /nfs/dbraw/zinc/54/83/61/545548361.db2.gz SHVCDJVOFINPFG-NXEZZACHSA-N 1 0 268.321 -1.698 50 0 CAAARO O=C(CN1C[C@H](O)[C@@H]([NH+]2CCCC2)C1)N1CC[NH2+]CC1 ZINC000670444264 545574680 /nfs/dbraw/zinc/57/46/80/545574680.db2.gz YALUBBZVSWFEFY-STQMWFEESA-N 1 0 282.388 -1.441 50 0 CAAARO CN1C(=O)[C@H]2C[N@H+](CC(=O)N3CCOCC3)C[C@H]2C1=O ZINC000670463546 545574719 /nfs/dbraw/zinc/57/47/19/545574719.db2.gz YZMBMIFDIILQJQ-AOOOYVTPSA-N 1 0 281.312 -1.608 50 0 CAAARO CC1(C)CN(CCNC(=O)C2(O)C[NH2+]C2)CCO1 ZINC000662701816 545577910 /nfs/dbraw/zinc/57/79/10/545577910.db2.gz SPKUZVHYUTULPM-UHFFFAOYSA-N 1 0 257.334 -1.452 50 0 CAAARO Nc1nc2c(c(N3CCS(=O)(=O)CC3)n1)CC[NH2+]CC2 ZINC000072435549 567902404 /nfs/dbraw/zinc/90/24/04/567902404.db2.gz KOZUXTQGXSTKTJ-UHFFFAOYSA-N 1 0 297.384 -1.018 50 0 CAAARO CC(C)[C@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] ZINC000001579825 574411248 /nfs/dbraw/zinc/41/12/48/574411248.db2.gz DAQIJMOLTMGJLO-SFYZADRCSA-N 1 0 273.337 -1.198 50 0 endogenous,in-man CAAARO CC(C)[C@@H]([NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000003156384 574411942 /nfs/dbraw/zinc/41/19/42/574411942.db2.gz IBIDRSSEHFLGSD-HTQZYQBOSA-N 1 0 273.337 -1.198 50 0 endogenous,in-vitro CAAARO CC[NH+]1CCN(CC(=O)N[C@H](C)C(=O)NC)CC1 ZINC000952979039 615155522 /nfs/dbraw/zinc/15/55/22/615155522.db2.gz FMFJFZXSBVHKPV-SNVBAGLBSA-N 1 0 256.350 -1.125 50 0 CAAARO CC[NH+]1CCN(CC(=O)N[C@@H](C)C(=O)NC)CC1 ZINC000952979010 615155622 /nfs/dbraw/zinc/15/56/22/615155622.db2.gz FMFJFZXSBVHKPV-JTQLQIEISA-N 1 0 256.350 -1.125 50 0 CAAARO CON(C)C(=O)CC[N@@H+]1CCN2CCOC[C@@]2(CO)C1 ZINC000952995352 617008058 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O=c1[nH]cc(CC[NH2+]C[C@]2(O)CC[NH2+]C2)c(=O)[nH]1 ZINC000077287589 656877808 /nfs/dbraw/zinc/87/78/08/656877808.db2.gz VXMJVKQASWFNLU-LLVKDONJSA-N 1 0 254.290 -2.080 50 0 CAAARO NS(=O)(=O)c1ccc(CC[NH2+][C@@H]2CC(=O)NC2=O)cc1 ZINC000000367027 657033004 /nfs/dbraw/zinc/03/30/04/657033004.db2.gz BQAHVGZFDVWWIR-SNVBAGLBSA-N 1 0 297.336 -1.119 50 0 CAAARO CN1CCN(C)[C@H](CNS(=O)(=O)c2cn[nH]c2)C1 ZINC000068809772 782735934 /nfs/dbraw/zinc/73/59/34/782735934.db2.gz JABYOVBDWAKECI-SECBINFHSA-N 1 0 273.362 -1.066 50 0 CAAARO CNC(=O)[C@]12CCS(=O)(=O)N(C)[C@@H]1CC[NH2+]C2 ZINC000675010910 775310644 /nfs/dbraw/zinc/31/06/44/775310644.db2.gz NYNBZRSYZCWLKY-SCZZXKLOSA-N 1 0 261.347 -1.254 50 0 CAAARO CC[NH+]1CCN(CC(=O)NCCc2nc(N)n[nH]2)CC1 ZINC000823112864 776468563 /nfs/dbraw/zinc/46/85/63/776468563.db2.gz JSJOUEVKTFLIPN-UHFFFAOYSA-N 1 0 281.364 -1.317 50 0 CAAARO C[N@@H+]1CCCN(CC(=O)NCc2nc(N)n[nH]2)CC1 ZINC000823778352 776468825 /nfs/dbraw/zinc/46/88/25/776468825.db2.gz JDAXQUFTXVHMCT-UHFFFAOYSA-N 1 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/nfs/dbraw/zinc/25/38/41/180253841.db2.gz LSLYKCMJGAUYPO-NSHDSACASA-N 1 0 294.359 -1.018 50 0 CAAARO COC(=O)CCN1CC[NH2+][C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000253495574 291028802 /nfs/dbraw/zinc/02/88/02/291028802.db2.gz JMWPMPSSVJHCNW-BDAKNGLRSA-N 1 0 262.331 -1.380 50 0 CAAARO COCCN1C(=O)CS(=O)(=O)C12CC[NH2+]CC2 ZINC000169676594 188661700 /nfs/dbraw/zinc/66/17/00/188661700.db2.gz CGOQFWLZIHREPY-UHFFFAOYSA-N 1 0 262.331 -1.031 50 0 CAAARO NC(=O)CN1CC2(CCC1=O)CC[NH+](C[C@@H](O)CO)CC2 ZINC000091321074 283287808 /nfs/dbraw/zinc/28/78/08/283287808.db2.gz RFAIXVMORYVQHD-LLVKDONJSA-N 1 0 299.371 -1.471 50 0 CAAARO O=S1(=O)C[C@H](O)[C@@H]([NH2+]CCCN2CCOCC2)C1 ZINC000001771822 372757416 /nfs/dbraw/zinc/75/74/16/372757416.db2.gz MRUSFGXEQJNQMH-QWRGUYRKSA-N 1 0 278.374 -1.544 50 0 CAAARO NC(=[NH2+])NCCC[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)[O-] ZINC000002561005 372762522 /nfs/dbraw/zinc/76/25/22/372762522.db2.gz RJIVPOXLQFJRTG-LURJTMIESA-N 1 0 288.308 -3.106 50 0 CAAARO CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([NH3+])[C@H]1O ZINC000003875394 372768481 /nfs/dbraw/zinc/76/84/81/372768481.db2.gz RYSMHWILUNYBFW-GRIPGOBMSA-N 1 0 294.315 -1.530 50 0 in-vitro CAAARO [NH3+]C[C@H](O)[C@H](O)[C@@H](O)c1cnn(-c2ccccc2)n1 ZINC000012504767 372787108 /nfs/dbraw/zinc/78/71/08/372787108.db2.gz RFLWNLAGEPXFTL-SRVKXCTJSA-N 1 0 264.285 -1.019 50 0 CAAARO O=c1cc(CN2CC[C@H]3[NH2+]CCC[C@]3(CO)C2)[nH]c(=O)[nH]1 ZINC000072133694 372799813 /nfs/dbraw/zinc/79/98/13/372799813.db2.gz IUJWDQJCNXDYHJ-BXUZGUMPSA-N 1 0 294.355 -1.000 50 0 CAAARO Cn1c2[nH]c(CN3CC[NH+](C)CC3)nc2c(=O)n(C)c1=O ZINC000020026459 372800629 /nfs/dbraw/zinc/80/06/29/372800629.db2.gz KVYOGLSVXQQNHA-UHFFFAOYSA-N 1 0 292.343 -1.292 50 0 CAAARO CN1CCO[C@@H](C[NH2+]CCN2C(=O)CNC2=O)C1 ZINC000072267861 372804744 /nfs/dbraw/zinc/80/47/44/372804744.db2.gz VQDSEOOBIOCTKS-VIFPVBQESA-N 1 0 256.306 -1.542 50 0 CAAARO [NH3+][C@H]1C[C@H](n2cnc3c2nc[nH]c3=O)O[C@@H]1CO ZINC000029057851 372805289 /nfs/dbraw/zinc/80/52/89/372805289.db2.gz CHWLAIBBKPETPZ-RRKCRQDMSA-N 1 0 251.246 -1.273 50 0 CAAARO O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c21 ZINC000013492899 372816077 /nfs/dbraw/zinc/81/60/77/372816077.db2.gz IWKXDMQDITUYRK-KUBHLMPHSA-N 1 0 266.257 -2.022 50 0 investigational CAAARO O=S(=O)(NCCN1CC[NH2+]CC1)N1CCOCC1 ZINC000036269642 372816161 /nfs/dbraw/zinc/81/61/61/372816161.db2.gz REJAICGFOXQQCO-UHFFFAOYSA-N 1 0 278.378 -1.942 50 0 CAAARO C[NH+]1CCN(c2cnn(CCC(N)=O)c(=O)c2)CC1 ZINC000072473906 372818660 /nfs/dbraw/zinc/81/86/60/372818660.db2.gz VOIHVAHTKDUVSK-UHFFFAOYSA-N 1 0 265.317 -1.130 50 0 CAAARO C[C@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)C[C@H]1[NH+](C)C ZINC000084714339 372834188 /nfs/dbraw/zinc/83/41/88/372834188.db2.gz PJQZKCHYXCHDQM-WDEREUQCSA-N 1 0 294.355 -1.045 50 0 CAAARO Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[NH3+] ZINC000053204366 372846733 /nfs/dbraw/zinc/84/67/33/372846733.db2.gz CQKMBZHLOYVGHW-QYYRPYCUSA-N 1 0 266.261 -2.014 50 0 in-vivo CAAARO [NH3+][C@@H]1CC[C@@H](NC(=O)CCn2ccc(=O)[nH]c2=O)C1 ZINC000067692073 372862563 /nfs/dbraw/zinc/86/25/63/372862563.db2.gz RXNKPQLXJOPEJA-RKDXNWHRSA-N 1 0 266.301 -1.077 50 0 CAAARO NC(=O)C[NH2+]C[C@]1(O)CCCN(CC2CC2)C1=O ZINC000067674651 372863198 /nfs/dbraw/zinc/86/31/98/372863198.db2.gz PDNWJSYBSQJFQL-GFCCVEGCSA-N 1 0 255.318 -1.175 50 0 CAAARO CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)Cn1ncnn1 ZINC000067675509 372863265 /nfs/dbraw/zinc/86/32/65/372863265.db2.gz HXOAKESNZQCFSJ-ZJUUUORDSA-N 1 0 295.347 -1.530 50 0 CAAARO OC[C@H]1O[C@@H](ON=[N+](O)N2CCCC2)[C@H](O)[C@@H](O)[C@H]1O ZINC000407947259 372866402 /nfs/dbraw/zinc/86/64/02/372866402.db2.gz DOEZUMXZMNDVND-KBDSZGMXSA-N 1 0 294.284 -2.988 50 0 in-vitro CAAARO CC[NH+](CC)CC(=O)N1CCN2C(=O)CNC(=O)[C@H]2C1 ZINC000065405690 372860258 /nfs/dbraw/zinc/86/02/58/372860258.db2.gz DTRGMJFAIZCWBL-SNVBAGLBSA-N 1 0 282.344 -1.503 50 0 CAAARO CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)CSc1nc[nH]n1 ZINC000067650313 372862029 /nfs/dbraw/zinc/86/20/29/372862029.db2.gz YOFMCXBQWGREGB-YUMQZZPRSA-N 1 0 298.372 -1.039 50 0 CAAARO C[C@H]1CCC[NH2+][C@@H]1CNC(=O)CN1CCNCC1=O ZINC000408525946 372925811 /nfs/dbraw/zinc/92/58/11/372925811.db2.gz UPUWBJJEKXEAOL-WDEREUQCSA-N 1 0 268.361 -1.078 50 0 CAAARO CN(C)S(=O)(=O)NCC(=O)N(C)CC[N@H+](C)C1CC1 ZINC000408517869 372925868 /nfs/dbraw/zinc/92/58/68/372925868.db2.gz OHBSDQCXTPLJCP-UHFFFAOYSA-N 1 0 292.405 -1.065 50 0 CAAARO COCCN1CCN([C@H]2[C@@H](C[NH3+])O[C@@H](CO)[C@H]2O)CC1 ZINC000070633521 372958931 /nfs/dbraw/zinc/95/89/31/372958931.db2.gz YTMZVXJUZWYVEJ-MROQNXINSA-N 1 0 289.376 -2.302 50 0 biogenic,in-vitro CAAARO CC(C)C[C@@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)NCC(N)=O ZINC000002554966 372982509 /nfs/dbraw/zinc/98/25/09/372982509.db2.gz NOOJLZTTWSNHOX-NXEZZACHSA-N 1 0 284.360 -1.129 50 0 CAAARO NC1=C2NC(N3CCOCC3)=[NH+][C@@H]2N(C[C@H](O)CO)C=N1 ZINC000136535877 372985159 /nfs/dbraw/zinc/98/51/59/372985159.db2.gz XFFPNWBHYPZRFO-GZMMTYOYSA-N 1 0 296.331 -2.571 50 0 CAAARO NC1=C2NC(N3CCOCC3)=[NH+][C@H]2N(C[C@@H](O)CO)C=N1 ZINC000136535917 372986088 /nfs/dbraw/zinc/98/60/88/372986088.db2.gz XFFPNWBHYPZRFO-KCJUWKMLSA-N 1 0 296.331 -2.571 50 0 CAAARO NC1=C2NC(N3CCOCC3)=[NH+][C@H]2N(C[C@H](O)CO)C=N1 ZINC000136535836 372986306 /nfs/dbraw/zinc/98/63/06/372986306.db2.gz XFFPNWBHYPZRFO-KWQFWETISA-N 1 0 296.331 -2.571 50 0 CAAARO C[C@@H](CO)[NH2+]CCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000000517161 373023006 /nfs/dbraw/zinc/02/30/06/373023006.db2.gz XJJHRAQDBMIYJX-QMMMGPOBSA-N 1 0 281.316 -1.596 50 0 biogenic CAAARO C[C@H](CO)[NH2+]CCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000000517162 373023726 /nfs/dbraw/zinc/02/37/26/373023726.db2.gz XJJHRAQDBMIYJX-MRVPVSSYSA-N 1 0 281.316 -1.596 50 0 biogenic CAAARO CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)C[NH3+])C(N)=O ZINC000245204272 189916318 /nfs/dbraw/zinc/91/63/18/189916318.db2.gz KIBBSDIBHULULV-ZKWXMUAHSA-N 1 0 258.322 -1.534 50 0 CAAARO CN1CC[N@H+](C)C[C@@H]1CC(=O)NCc1nc(C(N)=O)no1 ZINC000244873463 373298928 /nfs/dbraw/zinc/29/89/28/373298928.db2.gz WQVKLKKNDHJUDO-QMMMGPOBSA-N 1 0 296.331 -1.579 50 0 CAAARO O=C(NCc1nnc2n1CC[NH2+]CC2)[C@H]1CCC(=O)N1 ZINC000299769141 373458871 /nfs/dbraw/zinc/45/88/71/373458871.db2.gz NTAKDLARPQYRQZ-MRVPVSSYSA-N 1 0 278.316 -1.681 50 0 CAAARO C[NH+](C)CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257346647 373589560 /nfs/dbraw/zinc/58/95/60/373589560.db2.gz XMSCDECDRDOLBN-GENCIFFESA-N 1 0 251.279 -2.636 50 0 CAAARO [NH3+][C@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004531111 373591608 /nfs/dbraw/zinc/59/16/08/373591608.db2.gz ZLTAXQWRKKWROR-CKIKVBCHSA-N 1 0 269.297 -1.031 50 0 CAAARO O=CN1CCN(c2c(=O)c(=O)c2NCC[NH2+]CCO)CC1 ZINC000101709728 373594310 /nfs/dbraw/zinc/59/43/10/373594310.db2.gz BZPVSWSHPHTVNY-UHFFFAOYSA-N 1 0 296.327 -2.445 50 0 CAAARO CC(C)[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] ZINC000001579828 373623521 /nfs/dbraw/zinc/62/35/21/373623521.db2.gz DAQIJMOLTMGJLO-JGVFFNPUSA-N 1 0 273.337 -1.198 50 0 endogenous,in-vitro CAAARO O=C(CN1CCN2C(=O)OC[C@@H]2C1)N1CCOCC1 ZINC000370559119 373626404 /nfs/dbraw/zinc/62/64/04/373626404.db2.gz SKCIRYQSVIXGAL-JTQLQIEISA-N 1 0 269.301 -1.018 50 0 CAAARO C[C@H]1CN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)CC[NH2+]1 ZINC000237635743 373636277 /nfs/dbraw/zinc/63/62/77/373636277.db2.gz DRKCYNVOGULVGW-YEZKRMTDSA-N 1 0 292.339 -1.083 50 0 CAAARO CN1CCO[C@@H](C[NH2+]CC(=O)N[C@@H]2CCCCNC2=O)C1 ZINC000075133323 373619087 /nfs/dbraw/zinc/61/90/87/373619087.db2.gz PYEHDMWYFZQAPL-NWDGAFQWSA-N 1 0 298.387 -1.309 50 0 CAAARO C[C@H]1CN(C(=O)CN2C(=O)CNC2=O)C[C@H]1[NH+](C)C ZINC000076051606 373823132 /nfs/dbraw/zinc/82/31/32/373823132.db2.gz MAHPLJFTICWXRH-DTWKUNHWSA-N 1 0 268.317 -1.053 50 0 CAAARO CN(C[C@H](O)CN1CCOCC1)C(=O)[C@@H]1CCC[NH2+]1 ZINC000237234533 373831956 /nfs/dbraw/zinc/83/19/56/373831956.db2.gz SMVDMVKDGQXXNT-RYUDHWBXSA-N 1 0 271.361 -1.110 50 0 CAAARO CS[C@@H]1O[C@H]([C@H]([NH3+])[C@H](C)O)[C@H](O)[C@@H](O)[C@H]1O ZINC000255961838 373835517 /nfs/dbraw/zinc/83/55/17/373835517.db2.gz AEEIMWYSDWZKAT-YTFTZPODSA-N 1 0 253.320 -2.135 50 0 CAAARO C[C@H]1CN(C(=O)CN2CC(=O)NC2=O)C[C@H](C)[NH2+]1 ZINC000153402711 373838335 /nfs/dbraw/zinc/83/83/35/373838335.db2.gz IOUFZKJBWOKLHC-YUMQZZPRSA-N 1 0 254.290 -1.253 50 0 CAAARO C[C@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)C[C@H](C)[NH2+]1 ZINC000153919792 374020581 /nfs/dbraw/zinc/02/05/81/374020581.db2.gz XQITXDQBHLYJHW-UWVGGRQHSA-N 1 0 280.328 -1.244 50 0 CAAARO C[C@@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)C[C@H](C)[NH2+]1 ZINC000153919692 374020694 /nfs/dbraw/zinc/02/06/94/374020694.db2.gz XQITXDQBHLYJHW-AOOOYVTPSA-N 1 0 280.328 -1.244 50 0 CAAARO [NH3+][C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@H]1O ZINC000101136391 374028415 /nfs/dbraw/zinc/02/84/15/374028415.db2.gz ZLTAXQWRKKWROR-NJMOYASZSA-N 1 0 269.297 -1.031 50 0 CAAARO C[C@@H]1CN(C(=O)Cn2ccc(=O)[nH]c2=O)C[C@@H](C)[NH2+]1 ZINC000154182474 374041763 /nfs/dbraw/zinc/04/17/63/374041763.db2.gz VTRKPEVJCOPEDA-RKDXNWHRSA-N 1 0 266.301 -1.255 50 0 CAAARO CN1CCO[C@@H](C[NH2+]CC(=O)N2CCNC(=O)C2)C1 ZINC000078783631 374093723 /nfs/dbraw/zinc/09/37/23/374093723.db2.gz XWCNTPQWRZHSOE-JTQLQIEISA-N 1 0 270.333 -2.135 50 0 CAAARO C[C@H]1CN(C(=O)CN2CC(=O)NC2=O)C[C@@H]1[NH+](C)C ZINC000078895836 374095406 /nfs/dbraw/zinc/09/54/06/374095406.db2.gz SLKUSZQKGGGMFM-IUCAKERBSA-N 1 0 268.317 -1.053 50 0 CAAARO C[C@@H]1CN(C(=O)CN2CC(=O)NC2=O)C[C@@H]1[NH+](C)C ZINC000078895833 374096256 /nfs/dbraw/zinc/09/62/56/374096256.db2.gz SLKUSZQKGGGMFM-BDAKNGLRSA-N 1 0 268.317 -1.053 50 0 CAAARO O=S1(=O)C[C@@H](O)[C@H]([NH2+]CCN2CCOCC2)C1 ZINC000019791849 374097958 /nfs/dbraw/zinc/09/79/58/374097958.db2.gz BLNBPZISRSGEQR-NXEZZACHSA-N 1 0 264.347 -1.934 50 0 CAAARO CN1C[C@@H]([NH3+])C[C@H]1C(=O)NCCCN1CCOCC1 ZINC000067725098 374166056 /nfs/dbraw/zinc/16/60/56/374166056.db2.gz GCGTVLFQKRRTCS-RYUDHWBXSA-N 1 0 270.377 -1.144 50 0 CAAARO CN1CCO[C@@H](C[NH2+]CC(=O)N2CCCC[C@@H]2C(N)=O)C1 ZINC000069895667 374196754 /nfs/dbraw/zinc/19/67/54/374196754.db2.gz ZXYVJMPBMPXOOS-NWDGAFQWSA-N 1 0 298.387 -1.227 50 0 CAAARO Cc1cc(=O)n(CC[N@@H+](C)C[C@H](O)CO)c(=O)[nH]1 ZINC000253536001 189994175 /nfs/dbraw/zinc/99/41/75/189994175.db2.gz AOZHSBUYKXQZEX-VIFPVBQESA-N 1 0 257.290 -1.458 50 0 CAAARO NS(=O)(=O)N1CCN(C(=O)CC2([NH3+])CCC2)CC1 ZINC000094294828 184777691 /nfs/dbraw/zinc/77/76/91/184777691.db2.gz PSSPDSJUUPYVHP-UHFFFAOYSA-N 1 0 276.362 -1.394 50 0 CAAARO OCCN1CCOCC[NH+](CCO)CCOCC1 ZINC000002366042 296545246 /nfs/dbraw/zinc/54/52/46/296545246.db2.gz QWDHRJHPWFVIEC-UHFFFAOYSA-N 1 0 262.350 -1.378 50 0 CAAARO CCn1c(N2CC[NH2+]CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000180655 409319668 /nfs/dbraw/zinc/31/96/68/409319668.db2.gz FDYKRGIGKFPKEU-UHFFFAOYSA-N 1 0 278.316 -1.147 50 0 CAAARO CC[C@@H]([NH3+])C(=O)N1CCN(S(N)(=O)=O)CC1 ZINC000038101535 409343825 /nfs/dbraw/zinc/34/38/25/409343825.db2.gz JKYWNZAUQVJHOD-SSDOTTSWSA-N 1 0 250.324 -1.929 50 0 CAAARO Cn1cnc2c1c(=O)n(CC[NH2+]CCCO)c(=O)n2C ZINC000001867630 169761509 /nfs/dbraw/zinc/76/15/09/169761509.db2.gz FUSQYYGEIKTQFC-UHFFFAOYSA-N 1 0 281.316 -1.594 50 0 CAAARO NC(=O)C1CCN(C(=O)C[NH+]2CCC(C(N)=O)CC2)CC1 ZINC000004737119 170007870 /nfs/dbraw/zinc/00/78/70/170007870.db2.gz KJGSSZVDRXXYGH-UHFFFAOYSA-N 1 0 296.371 -1.092 50 0 CAAARO CC(C)C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(N)=O ZINC000004899446 170037937 /nfs/dbraw/zinc/03/79/37/170037937.db2.gz NOOJLZTTWSNHOX-UWVGGRQHSA-N 1 0 284.360 -1.129 50 0 endogenous,in-man CAAARO CC[C@H](C)[C@H](NC(=O)[C@@H](C)NC(=O)C[NH3+])C(N)=O ZINC000004992605 170051236 /nfs/dbraw/zinc/05/12/36/170051236.db2.gz KIBBSDIBHULULV-OOZYFLPDSA-N 1 0 258.322 -1.534 50 0 CAAARO Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 ZINC000018130229 170743162 /nfs/dbraw/zinc/74/31/62/170743162.db2.gz OGHAROSJZRTIOK-KQYNXXCUSA-O 1 0 298.279 -3.257 50 0 endogenous,in-man CAAARO Cn1c2[nH]c(CN3CC[NH+](C)CC3)nc2c(=O)[nH]c1=O ZINC000020533215 171240747 /nfs/dbraw/zinc/24/07/47/171240747.db2.gz ICBHSOKEZKTOCN-UHFFFAOYSA-N 1 0 278.316 -1.303 50 0 CAAARO C[NH+](C)CCNC(=O)C(=O)Nc1c[nH]ccc1=O ZINC000044920745 175277032 /nfs/dbraw/zinc/27/70/32/175277032.db2.gz OJDPEHNLCNPZQS-UHFFFAOYSA-N 1 0 252.274 -1.009 50 0 CAAARO Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1[NH3+] ZINC000071250611 176095009 /nfs/dbraw/zinc/09/50/09/176095009.db2.gz CQKMBZHLOYVGHW-CIXYTLPCSA-N 1 0 266.261 -2.014 50 0 CAAARO [NH3+][C@@H]1CC[C@@H](NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)C1 ZINC000071751446 176260191 /nfs/dbraw/zinc/26/01/91/176260191.db2.gz FLQJWMPYZHNFHO-PHDIDXHHSA-N 1 0 274.302 -1.779 50 0 CAAARO C[NH+](C)C[C@@]1(O)CCN(C(=O)CCCn2cnnn2)C1 ZINC000072157627 176329350 /nfs/dbraw/zinc/32/93/50/176329350.db2.gz FABZIAVEMXKERF-LBPRGKRZSA-N 1 0 282.348 -1.022 50 0 CAAARO CN1CCO[C@@H](C[NH2+]CC(=O)N2CCOCC2)C1 ZINC000072267951 176352960 /nfs/dbraw/zinc/35/29/60/176352960.db2.gz FVHVBXKUDABLLP-NSHDSACASA-N 1 0 257.334 -1.235 50 0 CAAARO NC(=O)c1[nH]nc2c1CN(C[C@@]1(O)C[NH2+]CCOC1)CC2 ZINC000077299907 177250025 /nfs/dbraw/zinc/25/00/25/177250025.db2.gz WTQIRTXUHVDDCD-ZDUSSCGKSA-N 1 0 295.343 -1.782 50 0 CAAARO C[NH2+]CC(=O)NC[C@@H]1CCN(c2cnn(C)c(=O)c2)C1 ZINC000077470150 177272144 /nfs/dbraw/zinc/27/21/44/177272144.db2.gz PTGWXNSPWFJZGT-JTQLQIEISA-N 1 0 279.344 -1.058 50 0 CAAARO CCO[C@H]1COC[C@@H]1NC(=O)c1cn(CC[NH3+])nn1 ZINC000077516833 177277317 /nfs/dbraw/zinc/27/73/17/177277317.db2.gz XMGCEUIPWYONQQ-UWVGGRQHSA-N 1 0 269.305 -1.230 50 0 CAAARO Cc1nc2c(c(=O)n1C)CN(C[C@@]1(O)C[NH2+]CCOC1)C2 ZINC000077554972 177280655 /nfs/dbraw/zinc/28/06/55/177280655.db2.gz OLWXJMWYLOEKRD-AWEZNQCLSA-N 1 0 294.355 -1.245 50 0 CAAARO C[C@H]1CN(C(=O)/C=C\c2cn(C)c(=O)n(C)c2=O)CC[NH2+]1 ZINC000493780713 230363388 /nfs/dbraw/zinc/36/33/88/230363388.db2.gz DRKCYNVOGULVGW-LWTINBJPSA-N 1 0 292.339 -1.083 50 0 CAAARO CN1CC[NH+](CCC(=O)N[C@@H]2CCOC[C@H]2O)CC1 ZINC000218966381 262347914 /nfs/dbraw/zinc/34/79/14/262347914.db2.gz MKLLNPNJLHPTAD-VXGBXAGGSA-N 1 0 271.361 -1.110 50 0 CAAARO Cn1c(N2CC[NH2+]CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004949930 274887025 /nfs/dbraw/zinc/88/70/25/274887025.db2.gz IZOLASKAALAMBS-UHFFFAOYSA-N 1 0 264.289 -1.630 50 0 CAAARO CC(C)[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] ZINC000001579827 280312897 /nfs/dbraw/zinc/31/28/97/280312897.db2.gz DAQIJMOLTMGJLO-YUMQZZPRSA-N 1 0 273.337 -1.198 50 0 endogenous,in-vitro CAAARO Cc1cn2nnc(C(=O)N3CC[C@H]([NH3+])C3)c2c(=O)[nH]1 ZINC000221636389 281567523 /nfs/dbraw/zinc/56/75/23/281567523.db2.gz GWOWNNMGASZEIM-ZETCQYMHSA-N 1 0 262.273 -1.101 50 0 CAAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1S(=O)(=O)N1CCCCC1 ZINC000067605926 290587854 /nfs/dbraw/zinc/58/78/54/290587854.db2.gz WGGWPIPGLZTYNM-UWVGGRQHSA-N 1 0 290.389 -1.135 50 0 CAAARO CS[C@@H]1O[C@H]([C@H]([NH3+])[C@H](C)O)[C@H](O)[C@H](O)[C@H]1O ZINC000255961836 295651148 /nfs/dbraw/zinc/65/11/48/295651148.db2.gz AEEIMWYSDWZKAT-HDNLLMDGSA-N 1 0 253.320 -2.135 50 0 CAAARO Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CCO[C@H](C[NH3+])C1 ZINC000534592251 328318727 /nfs/dbraw/zinc/31/87/27/328318727.db2.gz ZAGXNOXLAAPQTJ-MRVPVSSYSA-N 1 0 282.300 -1.075 50 0 CAAARO CCn1cc(S(=O)(=O)N2C[C@@H]([NH3+])[C@H](O)C2)c(C)n1 ZINC000534643523 328329279 /nfs/dbraw/zinc/32/92/79/328329279.db2.gz UQHUOKJAFVURDR-RKDXNWHRSA-N 1 0 274.346 -1.096 50 0 CAAARO Cc1c(S(=O)(=O)NC[C@@H]2CC[NH2+]C[C@H]2O)cnn1C ZINC000534666172 328345224 /nfs/dbraw/zinc/34/52/24/328345224.db2.gz DVBKQYKCCYMJHK-VHSXEESVSA-N 1 0 288.373 -1.023 50 0 CAAARO NC(=O)c1cncc(NCCN2CC[NH2+]CC2)n1 ZINC000534670790 328347215 /nfs/dbraw/zinc/34/72/15/328347215.db2.gz KJOJMTXKNROCAT-UHFFFAOYSA-N 1 0 250.306 -1.107 50 0 CAAARO [NH3+]CCn1cc(C(=O)NCCN2CCOCC2)nn1 ZINC000089698305 328755165 /nfs/dbraw/zinc/75/51/65/328755165.db2.gz XQBPYYROFAANTG-UHFFFAOYSA-N 1 0 268.321 -1.701 50 0 CAAARO CC(C)NC(=O)CN1CCN(C(=O)[C@H]2C[NH2+]CCO2)CC1 ZINC000188037002 519706772 /nfs/dbraw/zinc/70/67/72/519706772.db2.gz BWAMNZNPDFZFTQ-GFCCVEGCSA-N 1 0 298.387 -1.356 50 0 CAAARO CC12CN(CC(N)=O)CC(C)(C[NH+](CC(N)=O)C1)C2 ZINC000012296712 545520046 /nfs/dbraw/zinc/52/00/46/545520046.db2.gz MOLJIIHZJFHEJF-UHFFFAOYSA-N 1 0 268.361 -1.009 50 0 biogenic CAAARO CN(Cc1nnnn1C)C(=O)[C@]12C[NH2+]C[C@H]1COCC2 ZINC000685943204 545522613 /nfs/dbraw/zinc/52/26/13/545522613.db2.gz XPZIJXLYYJYGTP-JOYOIKCWSA-N 1 0 280.332 -1.205 50 0 CAAARO O=C(N[C@@H]1CC[NH2+]C[C@H]1O)c1c[nH]nc1-n1cnnn1 ZINC000077375149 545590896 /nfs/dbraw/zinc/59/08/96/545590896.db2.gz YSWPDMCPMYWHJP-HTQZYQBOSA-N 1 0 278.276 -2.162 50 0 CAAARO NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000071788876 567902027 /nfs/dbraw/zinc/90/20/27/567902027.db2.gz LJYORUXJEHNTMJ-JTQLQIEISA-N 1 0 278.312 -1.726 50 0 CAAARO NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000071782958 567902287 /nfs/dbraw/zinc/90/22/87/567902287.db2.gz OMJCJQQYDQCCII-UWVGGRQHSA-N 1 0 251.286 -1.481 50 0 CAAARO C[N@@H+]1CCN(c2cc(NCCO)nc(N)n2)C[C@@H]1CCO ZINC000072439431 567902491 /nfs/dbraw/zinc/90/24/91/567902491.db2.gz PYBBDWYZEYSBBE-JTQLQIEISA-N 1 0 296.375 -1.034 50 0 CAAARO CON(C)C(=O)CC[N@@H+]1CCN2CCOC[C@]2(CO)C1 ZINC000952995351 617007723 /nfs/dbraw/zinc/00/77/23/617007723.db2.gz JJYVLUOOZOSJLM-CYBMUJFWSA-N 1 0 287.360 -1.225 50 0 CAAARO C[N@@H+]1C[C@H](NC(=O)CN2CCC[NH+](C)CC2)C[C@H]1C(=O)[O-] ZINC000426628218 656116727 /nfs/dbraw/zinc/11/67/27/656116727.db2.gz KBJCHIWEKUGXCK-NEPJUHHUSA-N 1 0 298.387 -1.103 50 0 CAAARO Nc1nnnn1CC(=O)N1CCC[C@]2(CC[NH2+]C2)C1 ZINC000071315726 782740965 /nfs/dbraw/zinc/74/09/65/782740965.db2.gz NGVPFDAHLJDPCL-LLVKDONJSA-N 1 0 265.321 -1.143 50 0 CAAARO C[NH+]1CCN(c2cnn(C[C@H](O)CO)c(=O)c2)CC1 ZINC000072428524 782749951 /nfs/dbraw/zinc/74/99/51/782749951.db2.gz DMSAZZLVEMKDNG-NSHDSACASA-N 1 0 268.317 -1.652 50 0 CAAARO COC(=O)N(C)CCN(C)S(=O)(=O)N1CC[NH2+]CC1 ZINC000690814879 775888650 /nfs/dbraw/zinc/88/86/50/775888650.db2.gz JWLNSJXBHXZSEK-UHFFFAOYSA-N 1 0 294.377 -1.234 50 0 CAAARO C[N@@H+]1CCCN(CC(=O)NCCc2nc(N)n[nH]2)CC1 ZINC000823778362 776468597 /nfs/dbraw/zinc/46/85/97/776468597.db2.gz LOPRFOCIAJCYFZ-UHFFFAOYSA-N 1 0 281.364 -1.317 50 0 CAAARO C[NH+](C)[C@@H]1C[C@H]2C(=O)N3C[C@H](O)C[C@@H]3C(=O)N2C1 ZINC000828873700 776490064 /nfs/dbraw/zinc/49/00/64/776490064.db2.gz OFXWMUUSDVZWMO-DOLQZWNJSA-N 1 0 253.302 -1.507 50 0 CAAARO CC(C)(C(=O)N[C@@H]1CC[NH2+]C[C@H]1O)N1CCOCC1 ZINC000828866673 776490761 /nfs/dbraw/zinc/49/07/61/776490761.db2.gz PWLAYSJIRKCSPK-GHMZBOCLSA-N 1 0 271.361 -1.064 50 0 CAAARO