smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1cc(Br)co1)N1C[C@H]2C[NH2+]C[C@@H]2C1 ZINC000095578162 185011384 /nfs/dbraw/zinc/01/13/84/185011384.db2.gz NMIYWOZAHQVTIW-HTQZYQBOSA-N 1 0 285.141 1.334 1 0 CDAFRO CN1C[C@@H](CC[NH+](C)C)Oc2ccncc2C1=S ZINC000005115438 170067267 /nfs/dbraw/zinc/06/72/67/170067267.db2.gz GTPMEASYQGIMLO-SNVBAGLBSA-N 1 0 265.382 1.402 1 0 CDAFRO C/C=C/c1cnn2c1nc([C@H]1CCC[NH2+]C1)cc2N ZINC000034892277 171891607 /nfs/dbraw/zinc/89/16/07/171891607.db2.gz VXDPFMYYPUZIQV-YWNRKNDBSA-N 1 0 257.341 1.812 1 0 CDAFRO CC(C)[NH2+]C[C@@H](O)COc1ccccc1/C=C/CO ZINC000040466367 174274879 /nfs/dbraw/zinc/27/48/79/174274879.db2.gz QUXFBSWPFXPQIO-HZRUHFOJSA-N 1 0 265.353 1.430 1 0 CDAFRO O=C1C=C(c2ccccc2)NC[C@@]2(C[NH+]3CCC2CC3)N1 ZINC000101450941 185740975 /nfs/dbraw/zinc/74/09/75/185740975.db2.gz YPFTZHTUKZACNQ-KRWDZBQOSA-N 1 0 283.375 1.460 1 0 CDAFRO C[NH2+]C[C@@H]1C[C@H]([C@H](C)c2ccc(C=O)cc2)N2C[C@]12O ZINC000085547815 290826384 /nfs/dbraw/zinc/82/63/84/290826384.db2.gz IPXNOISDZDHQJS-JYECQMNISA-N 1 0 274.364 1.215 1 0 biogenic,in-vitro CDAFRO CCCNC(=O)c1cc(OC)c(C[C@H](C)[NH3+])cc1OC ZINC000025982328 171469237 /nfs/dbraw/zinc/46/92/37/171469237.db2.gz VZDOPLQWWABTDV-JTQLQIEISA-N 1 0 280.368 1.733 1 0 CDAFRO CC(C)[NH2+]C[C@H](O)COc1ccccc1/C=C/CO ZINC000040466366 174274772 /nfs/dbraw/zinc/27/47/72/174274772.db2.gz QUXFBSWPFXPQIO-DYLGSBMWSA-N 1 0 265.353 1.430 1 0 CDAFRO Cc1ccc(OC[C@@H](O)C[NH2+]C(C)C)c(/C=C/CO)c1 ZINC000040466309 174275020 /nfs/dbraw/zinc/27/50/20/174275020.db2.gz ORPSSHKFSGLZIB-RGDDUWESSA-N 1 0 279.380 1.738 1 0 CDAFRO O[C@@H]1CN(c2cc[nH+]cc2)CC[N@H+](Cc2ccccc2)C1 ZINC000108273714 186210224 /nfs/dbraw/zinc/21/02/24/186210224.db2.gz NOMVHTFWHUKTFO-KRWDZBQOSA-N 1 0 283.375 1.765 1 0 CDAFRO COc1cccc([C@H](C2COCOC2)[NH+](C)C)c1 ZINC000039215597 174166118 /nfs/dbraw/zinc/16/61/18/174166118.db2.gz DVSKMQINIZJPPH-CQSZACIVSA-N 1 0 251.326 1.918 1 0 CDAFRO COc1ccc(OC[C@@H](O)C[NH2+]C(C)C)c(/C=C/CO)c1 ZINC000040466003 174275143 /nfs/dbraw/zinc/27/51/43/174275143.db2.gz VQCGNCIWCGENGY-NNTXTVRGSA-N 1 0 295.379 1.438 1 0 CDAFRO FC(F)(F)c1ccnc(N2C[C@@H]3CC[NH2+][C@@H]3C2)n1 ZINC000040565969 174337617 /nfs/dbraw/zinc/33/76/17/174337617.db2.gz REYMEWVLBHCGCI-JGVFFNPUSA-N 1 0 258.247 1.294 1 0 CDAFRO C[NH+](C)CCOC(=O)[C@]1(O)CC[C@H]2C[C@@H]1C2(C)C ZINC000045324570 175359558 /nfs/dbraw/zinc/35/95/58/175359558.db2.gz GKEDWXPSSWUPIT-WDMOLILDSA-N 1 0 255.358 1.278 1 0 CDAFRO Cc1cc(-c2cnc(N)c(N3CCC[N@@H+](C)CC3)n2)ccn1 ZINC000045338166 175360931 /nfs/dbraw/zinc/36/09/31/175360931.db2.gz PJADDOGCISMPEU-UHFFFAOYSA-N 1 0 298.394 1.571 1 0 CDAFRO Brc1ccc(N2C[C@H]3C[C@@H](C2)[NH2+]3)cn1 ZINC000052551999 518214751 /nfs/dbraw/zinc/21/47/51/518214751.db2.gz MKDOHOGBFJXSRV-OCAPTIKFSA-N 1 0 254.131 1.395 1 0 CDAFRO C[NH2+]C[C@H]1C[C@H]([C@H](C)c2ccc(C=O)cc2)N2C[C@@H]12 ZINC000085547880 290826369 /nfs/dbraw/zinc/82/63/69/290826369.db2.gz BAQIWBZURFDKOJ-TWZPLMJASA-N 1 0 258.365 1.895 1 0 biogenic,in-vitro CDAFRO C[NH+](C)C[C@@H]1CN(C(=O)Nc2ccccc2)C(=N)O1 ZINC000005822812 170144150 /nfs/dbraw/zinc/14/41/50/170144150.db2.gz VSHLFRKIIIEGFW-LLVKDONJSA-N 1 0 262.313 1.416 1 0 CDAFRO Nc1ncnc2c1nc(-c1cccs1)n2CC[NH3+] ZINC000013743478 170586588 /nfs/dbraw/zinc/58/65/88/170586588.db2.gz VLLUEINQCILBRV-UHFFFAOYSA-N 1 0 260.326 1.096 1 0 CDAFRO CC(C)[NH2+]C[C@H](O)COc1ccccc1/C=C\CO ZINC000040465703 174274560 /nfs/dbraw/zinc/27/45/60/174274560.db2.gz QUXFBSWPFXPQIO-VSKVDJIOSA-N 1 0 265.353 1.430 1 0 CDAFRO CC(C)(C)[N@H+](CCO)CCC(=O)c1ccccn1 ZINC000045357019 175362137 /nfs/dbraw/zinc/36/21/37/175362137.db2.gz XPQPHFBRDQEUCL-UHFFFAOYSA-N 1 0 250.342 1.747 1 0 CDAFRO CC(C)[C@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H](C[NH+](C)C)[C@]1(C)C2=O ZINC000085531014 560073251 /nfs/dbraw/zinc/07/32/51/560073251.db2.gz MAEQVSBPCIMMJF-WFKSBGGXSA-N 1 0 293.407 1.977 1 0 biogenic,in-vitro CDAFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@H]2C=C[C@H](O)[C@@H]3O5 ZINC000005599924 170118293 /nfs/dbraw/zinc/11/82/93/170118293.db2.gz BQJCRHHNABKAKU-CNQLIBLSSA-N 1 0 285.343 1.198 1 0 in-vitro CDAFRO O=c1c(Cl)cc(Cl)c2n1C[C@H]1C[NH2+]C[C@@H]2C1 ZINC000026181355 171474658 /nfs/dbraw/zinc/47/46/58/171474658.db2.gz MBFUUTUPEKSDBX-RQJHMYQMSA-N 1 0 259.136 1.862 1 0 CDAFRO COC(=O)[C@H]1[C@@H]2[C@H](O)C[C@H](C[C@@H]1c1ccc(C)cc1)[N@@H+]2C ZINC000026981594 171504817 /nfs/dbraw/zinc/50/48/17/171504817.db2.gz FKFWKGGBTFGKFN-GCSSGZNBSA-N 1 0 289.375 1.705 1 0 CDAFRO Cc1ccc(S(=O)(=O)NCCCc2c[nH+]c(N)[nH]2)cc1 ZINC000038278341 174138639 /nfs/dbraw/zinc/13/86/39/174138639.db2.gz OXBCJFZOMDCHAO-UHFFFAOYSA-N 1 0 294.380 1.211 1 0 CDAFRO CC(C)C[C@@H]([NH3+])CN1CC(=O)N[C@@H](CC(C)C)C1 ZINC000040526067 174313807 /nfs/dbraw/zinc/31/38/07/174313807.db2.gz BDNTYEGMAPTXHD-OLZOCXBDSA-N 1 0 255.406 1.206 1 0 CDAFRO O=c1cc2c(nn1Cc1cccc(Cl)c1)CC[NH2+]CC2 ZINC000045298415 175354570 /nfs/dbraw/zinc/35/45/70/175354570.db2.gz YUWCEECEVXHQPF-UHFFFAOYSA-N 1 0 289.766 1.633 1 0 CDAFRO CCN(CC)C(=O)c1ccccc1NCC1=[NH+]CCN1 ZINC000013437781 170550118 /nfs/dbraw/zinc/55/01/18/170550118.db2.gz JQBLEBHNQPKFKG-UHFFFAOYSA-N 1 0 274.368 1.582 1 0 CDAFRO O=c1c2ccccc2ncn1CCC[C@H]1[NH2+]CCC[C@@H]1O ZINC000036473783 172637875 /nfs/dbraw/zinc/63/78/75/172637875.db2.gz ZXNORGHSZKVPTK-CABCVRRESA-N 1 0 287.363 1.290 1 0 CDAFRO COc1cc(/C=C/CO)ccc1OC[C@@H](O)C[NH2+]C(C)C ZINC000040466088 174274978 /nfs/dbraw/zinc/27/49/78/174274978.db2.gz DEQSMAZRXNLRTN-NNTXTVRGSA-N 1 0 295.379 1.438 1 0 CDAFRO CN(CCON1C(=N)NC(=[NH2+])NC1(C)C)c1ccccc1 ZINC000045193248 175326928 /nfs/dbraw/zinc/32/69/28/175326928.db2.gz SAICFECALFSAPF-UHFFFAOYSA-N 1 0 290.371 1.155 1 0 CDAFRO CCC[NH+]1CCC2(CC1)O[C@H](OC)Cc1c2cnn1C ZINC000072116249 176318836 /nfs/dbraw/zinc/31/88/36/176318836.db2.gz WQUDSPYPORBDRM-AWEZNQCLSA-N 1 0 279.384 1.666 1 0 CDAFRO C[NH2+]CCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1 ZINC000049113247 522020508 /nfs/dbraw/zinc/02/05/08/522020508.db2.gz VUYQINRDXZOOKH-UHFFFAOYSA-N 1 0 294.358 1.886 1 0 CDAFRO COCCOc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1 ZINC000003650561 560189297 /nfs/dbraw/zinc/18/92/97/560189297.db2.gz FGAPARDHTDKREN-CYBMUJFWSA-N 1 0 283.368 1.450 1 0 in-vitro CDAFRO O=C([O-])[C@@H]1C[C@H]([C@@H]2CCCC[NH2+]2)C[N@@H+]2CCCC[C@H]12 ZINC000004165773 560197188 /nfs/dbraw/zinc/19/71/88/560197188.db2.gz VFENFLGNSRQELY-RFQIPJPRSA-N 1 0 266.385 1.704 3 0 in-vitro CDAFRO COc1cc(OC)c(-n2cc(C[NH3+])nn2)cc1Cl ZINC000585143644 342173440 /nfs/dbraw/zinc/17/34/40/342173440.db2.gz YLRWRLRCPIAXQM-UHFFFAOYSA-N 1 0 268.704 1.397 2 0 CDAFRO Brc1cncc(N2CC[C@@H]3C[NH2+][C@@H]3C2)c1 ZINC000035080246 532980182 /nfs/dbraw/zinc/98/01/82/532980182.db2.gz NKFQCNHWLDEUIY-LDYMZIIASA-N 1 0 268.158 1.642 1 0 CDAFRO O=C(NCc1ncc[nH]1)c1ccc([C@H]2CCC[NH2+]2)s1 ZINC000019794703 170868586 /nfs/dbraw/zinc/86/85/86/170868586.db2.gz DLCFATQIZJSAHB-SECBINFHSA-N 1 0 276.365 1.826 1 0 CDAFRO CC(C)([NH2+]CC1CC1)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040420539 174257575 /nfs/dbraw/zinc/25/75/75/174257575.db2.gz SEZPYWOGJTVXTA-UHFFFAOYSA-N 1 0 272.352 1.897 1 0 CDAFRO C[NH2+]Cc1ccc(-n2cc3c(n2)c(C(N)=O)ccc3O)cc1 ZINC000045357186 175361965 /nfs/dbraw/zinc/36/19/65/175361965.db2.gz HKXZRGSDSIDGHN-UHFFFAOYSA-N 1 0 296.330 1.549 1 0 CDAFRO CN1CCN(Cc2ccccc2Cl)C[C@@H]1C1=[NH+]CCN1 ZINC000055805338 523910862 /nfs/dbraw/zinc/91/08/62/523910862.db2.gz BRQONDFEBPINKH-CQSZACIVSA-N 1 0 292.814 1.458 1 0 CDAFRO OCCOCC[NH2+]C[C@@]1(c2ccc(F)cc2)CCOC1 ZINC000020208614 171072120 /nfs/dbraw/zinc/07/21/20/171072120.db2.gz TVQVULNGFGTWTJ-HNNXBMFYSA-N 1 0 283.343 1.082 1 0 CDAFRO Cc1nc(CCN(C)C(=O)C[NH+]2CCCCCC2)no1 ZINC000020856206 171276029 /nfs/dbraw/zinc/27/60/29/171276029.db2.gz VQCVNYXHETXAAE-UHFFFAOYSA-N 1 0 280.372 1.255 1 0 CDAFRO N=C1NC(=[NH2+])N[C@H](c2ccccc2)N1OCc1ccccc1 ZINC000045187808 175326246 /nfs/dbraw/zinc/32/62/46/175326246.db2.gz DSFSUTYVYRIEKQ-AWEZNQCLSA-N 1 0 295.346 1.762 1 0 CDAFRO CCc1ccc(C2C(=O)c3ncnc(N)c3[N+]2=O)cc1 ZINC000045347728 175361800 /nfs/dbraw/zinc/36/18/00/175361800.db2.gz NUPYLRLZGDJFGJ-UHFFFAOYSA-N 1 0 268.276 1.449 1 0 CDAFRO CCCCCC[C@@H]([C@@H](C)O)N1N=C[C@H]2C(=[NH2+])NC=N[C@@H]21 ZINC000049933351 581093438 /nfs/dbraw/zinc/09/34/38/581093438.db2.gz TXVSIVULIGEQQT-OWTLIXCDSA-N 1 0 279.388 1.349 1 0 CDAFRO CC(C)[NH+](CCNC(=O)CC[C@H]1CCC(=O)N1)C(C)C ZINC000027558704 360238979 /nfs/dbraw/zinc/23/89/79/360238979.db2.gz MPBREYNBEJMQRP-ZDUSSCGKSA-N 1 0 283.416 1.280 1 0 CDAFRO Nc1cc(CO)[nH+]c(N2CCc3ccccc3C2)c1 ZINC000013488070 134687178 /nfs/dbraw/zinc/68/71/78/134687178.db2.gz BCHRZZNYEZLETK-UHFFFAOYSA-N 1 0 255.321 1.719 1 0 CDAFRO Nc1ncnc2c1c(-c1ccc(O)cc1)cn2[C@H]1CC[NH2+]C1 ZINC000027993369 171543057 /nfs/dbraw/zinc/54/30/57/171543057.db2.gz AATOPLAJLQECRD-NSHDSACASA-N 1 0 295.346 1.921 1 0 CDAFRO C[N@@H+]1CCC[C@H]1CN1CCN(Cc2cccnc2)CC1 ZINC000022926480 482761855 /nfs/dbraw/zinc/76/18/55/482761855.db2.gz ULRNQAZROUDCII-INIZCTEOSA-N 1 0 274.412 1.293 1 0 CDAFRO O=C1N(C[C@@H]2CCCC[NH2+]2)CCN1c1cccnc1 ZINC000049525752 527037845 /nfs/dbraw/zinc/03/78/45/527037845.db2.gz GDBWCGSXGHDTJU-LBPRGKRZSA-N 1 0 260.341 1.466 1 0 CDAFRO COc1cc2c(cc1O)C[N@@H+]1CCC3=CC[C@H](O)[C@@H]2[C@H]31 ZINC000001658227 560183462 /nfs/dbraw/zinc/18/34/62/560183462.db2.gz KYCRETLRESMMIM-MAZHCROVSA-N 1 0 273.332 1.763 1 0 biogenic,in-vitro CDAFRO [NH3+]Cc1cn(-c2cccc(OC(F)(F)F)c2)nn1 ZINC000585143574 342173363 /nfs/dbraw/zinc/17/33/63/342173363.db2.gz UGJKIMVPBYFLHO-UHFFFAOYSA-N 1 0 258.203 1.625 2 0 CDAFRO COc1cccc(C2=NC[C@]3(C[NH+]4CCC3CC4)O2)c1 ZINC000013451845 170551014 /nfs/dbraw/zinc/55/10/14/170551014.db2.gz OJZXOEYTDNNMSV-MRXNPFEDSA-N 1 0 272.348 1.936 1 0 CDAFRO C[N@@H+]1C[C@@H](C(N)=O)C=C2c3cccc4[nH]cc(c43)C[C@@H]21 ZINC000013541633 560219196 /nfs/dbraw/zinc/21/91/96/560219196.db2.gz GENAHGKEFJLNJB-HZMBPMFUSA-N 1 0 267.332 1.523 1 0 in-vitro CDAFRO CCCCCC[C@H]([C@H](C)O)N1N=C[C@@H]2C(=[NH2+])NC=N[C@@H]21 ZINC000169350319 581093461 /nfs/dbraw/zinc/09/34/61/581093461.db2.gz TXVSIVULIGEQQT-FMCLSXCISA-N 1 0 279.388 1.349 1 0 CDAFRO C[N@@H+]1CC[C@](C)(c2nc3c(cccc3C(N)=O)[nH]2)C1 ZINC000040975482 581098859 /nfs/dbraw/zinc/09/88/59/581098859.db2.gz QGTORHVYPPNMGU-AWEZNQCLSA-N 1 0 258.325 1.255 1 0 CDAFRO CCOC(=O)CCn1cc(C2CC[NH2+]CC2)cn1 ZINC000585143030 342220309 /nfs/dbraw/zinc/22/03/09/342220309.db2.gz ORJXYNFNMZIAJG-UHFFFAOYSA-N 1 0 251.330 1.303 2 0 CDAFRO CCCn1c(C)nc2c1nc(C)nc2NCC[NH+](C)C ZINC000007991878 170312379 /nfs/dbraw/zinc/31/23/79/170312379.db2.gz ATCHERAIZJAIIU-UHFFFAOYSA-N 1 0 276.388 1.827 1 0 CDAFRO CCOc1ccc(OC)c2c1CC[C@@]1(C[NH+]=CN1)C2 ZINC000013743741 170586781 /nfs/dbraw/zinc/58/67/81/170586781.db2.gz YIPGJNMMYHHDOR-HNNXBMFYSA-N 1 0 260.337 1.953 1 0 CDAFRO CC(C)[NH2+]C[C@@H](O)COc1ccc(Cn2cccn2)cc1 ZINC000027558589 171521745 /nfs/dbraw/zinc/52/17/45/171521745.db2.gz RXEIGQAWZUZNSZ-OAHLLOKOSA-N 1 0 289.379 1.669 1 0 CDAFRO C[NH+](C)CCCN1Sc2ccccc2[S@@]1=O ZINC000027652022 171526792 /nfs/dbraw/zinc/52/67/92/171526792.db2.gz HIJOJRWFWCQUSY-MRXNPFEDSA-N 1 0 256.396 1.984 1 0 CDAFRO CCOc1ccccc1CON1C(=N)NC(=[NH2+])NC1(C)C ZINC000045230094 175334387 /nfs/dbraw/zinc/33/43/87/175334387.db2.gz WHVNHRZTUKCPEM-UHFFFAOYSA-N 1 0 291.355 1.198 1 0 CDAFRO CC1(C)NC(=[NH2+])NC(=N)N1OCc1cccs1 ZINC000045317354 175357813 /nfs/dbraw/zinc/35/78/13/175357813.db2.gz YPUCSJQAPZINPU-UHFFFAOYSA-N 1 0 253.331 1.070 1 0 CDAFRO CC(C)(C)N1N[C@@H](c2cccc(O)c2)c2c1[nH+]cnc2N ZINC000045337966 175360603 /nfs/dbraw/zinc/36/06/03/175360603.db2.gz MOBNVUUZKKAKLV-LBPRGKRZSA-N 1 0 285.351 1.977 1 0 CDAFRO C[NH2+]Cc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1F ZINC000045358457 175362336 /nfs/dbraw/zinc/36/23/36/175362336.db2.gz JOSXDXHJMALKKC-UHFFFAOYSA-N 1 0 298.321 1.983 1 0 CDAFRO CCOC(=O)c1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1 ZINC000013731032 560220322 /nfs/dbraw/zinc/22/03/22/560220322.db2.gz SLTRHTRCERUIHA-CYBMUJFWSA-N 1 0 281.352 1.601 1 0 in-vitro CDAFRO FC(F)(F)c1ccnc(N2CC[C@H]3C[NH2+]C[C@H]32)n1 ZINC000038157690 174134962 /nfs/dbraw/zinc/13/49/62/174134962.db2.gz LGUHTSNWHUTCTC-JGVFFNPUSA-N 1 0 258.247 1.294 1 0 CDAFRO COc1ccccc1COc1c(C)[nH+]c(N)nc1N ZINC000045324278 175359555 /nfs/dbraw/zinc/35/95/55/175359555.db2.gz CQJICEZNLQHYOB-UHFFFAOYSA-N 1 0 260.297 1.537 1 0 CDAFRO CC(C)N1CCN(c2ccccc2)C[C@@H]1C1=[NH+]CCN1 ZINC000055725684 519683851 /nfs/dbraw/zinc/68/38/51/519683851.db2.gz NDDYAVCFGDBMFS-OAHLLOKOSA-N 1 0 272.396 1.587 1 0 CDAFRO C[C@@H]1C[C@@H]2[C@H]3CCC[N@H+]4CCC[C@H]([C@H](O)[C@H]2O)[C@@]34C1 ZINC000095910327 560058848 /nfs/dbraw/zinc/05/88/48/560058848.db2.gz OCUUNZFHCCKHPB-OTFNZQRDSA-N 1 0 265.397 1.629 1 0 biogenic,in-vitro CDAFRO CN1Cc2c(c3ccccc3nc2N2CC[NH+](C)CC2)C1=O ZINC000013644229 134688610 /nfs/dbraw/zinc/68/86/10/134688610.db2.gz DCBHRHTXNFJMAF-UHFFFAOYSA-N 1 0 296.374 1.572 1 0 CDAFRO C[C@@H](ON1C(=N)NC(=[NH2+])NC1(C)C)c1ccccc1 ZINC000045228957 175334018 /nfs/dbraw/zinc/33/40/18/175334018.db2.gz ZNNQXTDBZRSWQB-SECBINFHSA-N 1 0 261.329 1.360 1 0 CDAFRO C[NH2+]Cc1ccc(-n2cc3c(n2)c(C(N)=O)ccc3F)cc1 ZINC000045347304 175361241 /nfs/dbraw/zinc/36/12/41/175361241.db2.gz IEABNMQRPROSDZ-UHFFFAOYSA-N 1 0 298.321 1.983 1 0 CDAFRO CC(C)[N@@H+]1CCC[C@@H](c2nc3c(cncc3C(N)=O)[nH]2)C1 ZINC000095602131 185015667 /nfs/dbraw/zinc/01/56/67/185015667.db2.gz SMNMTVBRZJZCQG-SNVBAGLBSA-N 1 0 287.367 1.645 1 0 CDAFRO CC(C)S(=O)(=O)c1ccccc1NCC1=[NH+]CCN1 ZINC000013473761 170553873 /nfs/dbraw/zinc/55/38/73/170553873.db2.gz XDUYFOWMTMCCEI-UHFFFAOYSA-N 1 0 281.381 1.282 1 0 CDAFRO COc1ccc2c3c1CCC[C@H]3CN(C(=[NH2+])NO)C2 ZINC000027768975 171532193 /nfs/dbraw/zinc/53/21/93/171532193.db2.gz KZYCDFBBCIFABO-VIFPVBQESA-N 1 0 261.325 1.844 1 0 CDAFRO Cc1cnccc1-c1cnc(N)c(N2CCC[N@@H+](C)CC2)n1 ZINC000045368014 175362906 /nfs/dbraw/zinc/36/29/06/175362906.db2.gz LQABRTWTBAULPD-UHFFFAOYSA-N 1 0 298.394 1.571 1 0 CDAFRO Cn1c2cc(-c3ccc(C[NH3+])cc3)cnc2[nH]c1=O ZINC000073280850 176465159 /nfs/dbraw/zinc/46/51/59/176465159.db2.gz AMEDNWLROJHXIJ-UHFFFAOYSA-N 1 0 254.293 1.387 1 0 CDAFRO C[NH+](C)C[C@H](O)[C@@](O)(c1ccccc1)c1ccc(F)cc1 ZINC000052996515 521861423 /nfs/dbraw/zinc/86/14/23/521861423.db2.gz KMNSYWQLMRMIDF-DLBZAZTESA-N 1 0 289.350 1.984 1 0 CDAFRO C[C@H]1C[C@]23[C@@H]4CCC[N@H+]2CCC[C@@H]3[C@H](O)C[C@@H]4C1=O ZINC000033635805 560089076 /nfs/dbraw/zinc/08/90/76/560089076.db2.gz KYIYXWHVYGBAKF-FPXDANJGSA-N 1 0 263.381 1.837 1 0 biogenic,in-vitro CDAFRO O=C([O-])[C@H]1C[C@@H]([C@@H]2CCCC[NH2+]2)C[N@@H+]2CCCC[C@@H]12 ZINC000003984024 560193066 /nfs/dbraw/zinc/19/30/66/560193066.db2.gz VFENFLGNSRQELY-RFGFWPKPSA-N 1 0 266.385 1.704 3 0 in-vitro CDAFRO O=c1[nH]ccc2cc(OC[C@@H]3CCC[NH2+]C3)ccc21 ZINC000096923495 185131372 /nfs/dbraw/zinc/13/13/72/185131372.db2.gz CKKIZUGSKCAEDI-LLVKDONJSA-N 1 0 258.321 1.907 1 0 CDAFRO O=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000103257359 185820997 /nfs/dbraw/zinc/82/09/97/185820997.db2.gz CYGLRTMTFVXPJI-BETUJISGSA-N 1 0 288.347 1.026 1 0 CDAFRO COC[C@H](O)c1cc([C@H](O)C[NH2+]C(C)(C)C)ccc1O ZINC000169346284 188660445 /nfs/dbraw/zinc/66/04/45/188660445.db2.gz RMWMRHRESVADQR-KGLIPLIRSA-N 1 0 283.368 1.494 1 0 CDAFRO COC(=O)C[C@H](C[NH3+])c1c[nH]c2ccc(OC)cc21 ZINC000027855493 171534283 /nfs/dbraw/zinc/53/42/83/171534283.db2.gz VLZODPOZXFYVDC-SECBINFHSA-N 1 0 262.309 1.782 1 0 CDAFRO CC(C)[NH2+]C[C@H](O)COc1cccc(/C=C/CO)c1 ZINC000040465785 174275064 /nfs/dbraw/zinc/27/50/64/174275064.db2.gz QDCAMWLZTYMCEP-YVZNUBBCSA-N 1 0 265.353 1.430 1 0 CDAFRO CC1(C)NC(=[NH2+])NC(=N)N1OCCc1ccccc1 ZINC000045188185 175326489 /nfs/dbraw/zinc/32/64/89/175326489.db2.gz UCZHOACUPRRYOU-UHFFFAOYSA-N 1 0 261.329 1.261 1 0 CDAFRO COc1cccc(OC)c1-c1cnnc(CC[NH+](C)C)n1 ZINC000045357275 175362209 /nfs/dbraw/zinc/36/22/09/175362209.db2.gz CHFRAAKKXXWKDD-UHFFFAOYSA-N 1 0 288.351 1.660 1 0 CDAFRO CC(C)c1noc([C@H]2CC(=O)N(CC[NH+](C)C)C2)n1 ZINC000095366192 184954331 /nfs/dbraw/zinc/95/43/31/184954331.db2.gz VDHGMTKDFCKGRS-JTQLQIEISA-N 1 0 266.345 1.071 1 0 CDAFRO CC(C)N(C(=[NH2+])NCc1cccc(C(N)=O)c1)C(C)C ZINC000040406471 174254124 /nfs/dbraw/zinc/25/41/24/174254124.db2.gz YLYGXDDWVWVUJL-UHFFFAOYSA-N 1 0 276.384 1.929 1 0 CDAFRO Cc1cc(OCCC[NH3+])nc2sc(C(N)=O)c(N)c21 ZINC000045254721 175336844 /nfs/dbraw/zinc/33/68/44/175336844.db2.gz PXPBHDAJJCNIIV-UHFFFAOYSA-N 1 0 280.353 1.013 1 0 CDAFRO C[N@@H+]1CC[C@]23C=C[C@H](O)C[C@@H]2Oc2c3c(ccc2O)C1 ZINC000034305364 277186821 /nfs/dbraw/zinc/18/68/21/277186821.db2.gz OYSGWKOGUVOGFQ-DETPVDSQSA-N 1 0 273.332 1.547 1 0 biogenic,in-vitro CDAFRO C[N@@H+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@@H]2C=C[C@@H](O)[C@@H]3O5 ZINC000095098859 560062102 /nfs/dbraw/zinc/06/21/02/560062102.db2.gz BQJCRHHNABKAKU-SNFWNPNHSA-N 1 0 285.343 1.198 1 0 biogenic,in-vitro CDAFRO C[N@@H+]1CC[C@@](C)(c2nc3c(cccc3C(N)=O)[nH]2)C1 ZINC000040975484 581098773 /nfs/dbraw/zinc/09/87/73/581098773.db2.gz QGTORHVYPPNMGU-CQSZACIVSA-N 1 0 258.325 1.255 1 0 CDAFRO CCn1ncnc1-c1ccccc1NCC1=[NH+]CCN1 ZINC000013488548 170555482 /nfs/dbraw/zinc/55/54/82/170555482.db2.gz KJZVGIURRPLUKJ-UHFFFAOYSA-N 1 0 270.340 1.379 1 0 CDAFRO OCCN1CC[NH+](CCCc2ccc(F)cc2)CC1 ZINC000020777558 171272107 /nfs/dbraw/zinc/27/21/07/171272107.db2.gz SKLDERQOTMMNHW-UHFFFAOYSA-N 1 0 266.360 1.368 1 0 CDAFRO C[NH2+]C[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1CO ZINC000040380287 174249786 /nfs/dbraw/zinc/24/97/86/174249786.db2.gz CJCQYKYOUMGRPX-ZWKOTPCHSA-N 1 0 299.370 1.806 1 0 CDAFRO [NH3+]CCCCNC(=O)C[C@H]1CC(c2ccc(O)cc2)=NO1 ZINC000040762703 174397107 /nfs/dbraw/zinc/39/71/07/174397107.db2.gz DXZLYCSOKUOUTP-CYBMUJFWSA-N 1 0 291.351 1.130 1 0 CDAFRO Cc1cc2c(cc[nH]c2=O)cc1O[C@H]1CCC[NH2+]C1 ZINC000043169140 174982543 /nfs/dbraw/zinc/98/25/43/174982543.db2.gz PAPAQGYVXRMLPZ-LBPRGKRZSA-N 1 0 258.321 1.967 1 0 CDAFRO Cc1ccc2nc(N3CC[NH+]4CCC3CC4)oc2n1 ZINC000045364490 175362451 /nfs/dbraw/zinc/36/24/51/175362451.db2.gz LPVJMOSCTXWSBO-UHFFFAOYSA-N 1 0 258.325 1.816 1 0 CDAFRO C[NH2+]Cc1cccc(-n2cc3cccc(C(N)=O)c3n2)c1 ZINC000049112026 522127109 /nfs/dbraw/zinc/12/71/09/522127109.db2.gz PVWNZSONZKLJAY-UHFFFAOYSA-N 1 0 280.331 1.844 1 0 CDAFRO C[C@@H]1C[C@H]2CC(=O)[C@H]3CCC[N@@H+]4CCC[C@]2(O)[C@]34C1 ZINC000095911249 560058275 /nfs/dbraw/zinc/05/82/75/560058275.db2.gz DBMXKPOCXQNWOQ-HDNYOTOHSA-N 1 0 263.381 1.981 1 0 biogenic,in-vitro CDAFRO c1c(COc2ccccc2)onc1OC[C@@H]1CC[NH2+]1 ZINC000095556446 185009694 /nfs/dbraw/zinc/00/96/94/185009694.db2.gz KZONDTNPVHWVKU-NSHDSACASA-N 1 0 260.293 1.994 1 0 CDAFRO COc1ccc(C(=O)N2C[C@H]3C[NH2+]C[C@H](C3)C2)cc1 ZINC000095579719 185010932 /nfs/dbraw/zinc/01/09/32/185010932.db2.gz QVUMHMHDZSGOQN-TXEJJXNPSA-N 1 0 260.337 1.377 1 0 CDAFRO CC(C)[NH2+]C[C@@H](O)COc1cccc2c1CC[C@H](O)C2 ZINC000139094904 187905637 /nfs/dbraw/zinc/90/56/37/187905637.db2.gz CCXHLOWVDPITTG-UONOGXRCSA-N 1 0 279.380 1.274 1 0 CDAFRO CC1(Cc2ccc(Cl)cc2)N(O)c2ccccc2[N+]1=O ZINC000045257917 175336864 /nfs/dbraw/zinc/33/68/64/175336864.db2.gz BDGREJPGHPLPAK-UHFFFAOYSA-N 1 0 288.734 1.290 1 0 CDAFRO CC(C)(C)[N@H+](CCO)CCC(=O)c1cnccn1 ZINC000045356605 175362012 /nfs/dbraw/zinc/36/20/12/175362012.db2.gz JOGLYOFBXXBMEG-UHFFFAOYSA-N 1 0 251.330 1.142 1 0 CDAFRO CC[C@@]1(C)NC(=[NH2+])NC(=N)N1OCc1ccccc1 ZINC000072104770 176315942 /nfs/dbraw/zinc/31/59/42/176315942.db2.gz RQFSZVYHXMXLBX-ZDUSSCGKSA-N 1 0 261.329 1.189 1 0 CDAFRO C[NH+](C)CCN1C[C@H]2CN(c3ccccc3)C[C@@H]2C1=O ZINC000299843903 333187940 /nfs/dbraw/zinc/18/79/40/333187940.db2.gz ZMGKEQJTWGEMJR-ZFWWWQNUSA-N 1 0 273.380 1.143 1 0 CDAFRO C[NH+](C)C[C@@H](O)[C@@](O)(c1ccccc1)c1ccc(F)cc1 ZINC000052996517 521829039 /nfs/dbraw/zinc/82/90/39/521829039.db2.gz KMNSYWQLMRMIDF-IAGOWNOFSA-N 1 0 289.350 1.984 1 0 CDAFRO [NH3+]CCNc1nc(-c2ccncc2)nc2cnccc21 ZINC000095562061 185009277 /nfs/dbraw/zinc/00/92/77/185009277.db2.gz JHLONFVVTLRHIZ-UHFFFAOYSA-N 1 0 266.308 1.457 1 0 CDAFRO C[NH+](C)[C@H]1COC2(C1)CCN(C(=O)c1cccnc1)CC2 ZINC000096093160 185095773 /nfs/dbraw/zinc/09/57/73/185095773.db2.gz DEQXRAKWHHWTLG-CQSZACIVSA-N 1 0 289.379 1.407 1 0 CDAFRO CCNC(=O)Nc1ccccc1OC[C@H](O)C[NH2+]C(C)C ZINC000169317400 188657291 /nfs/dbraw/zinc/65/72/91/188657291.db2.gz XRWVZHLRAXTWTE-GFCCVEGCSA-N 1 0 295.383 1.566 1 0 CDAFRO O=c1cccc([C@H]2C[C@H](CO)[C@@H]3CCCC[N@H+]3C2)[nH]1 ZINC000005385548 170093271 /nfs/dbraw/zinc/09/32/71/170093271.db2.gz JAUFYQKXSPWZRV-SCRDCRAPSA-N 1 0 262.353 1.325 1 0 CDAFRO [NH3+]CC(Cc1ccccc1)(Cc1ccccc1)c1nn[nH]n1 ZINC000040566172 174337518 /nfs/dbraw/zinc/33/75/18/174337518.db2.gz GCGYRARXPSKELG-UHFFFAOYSA-N 1 0 293.374 1.882 1 0 CDAFRO COC(=O)[C@H]1[C@@H]2C[C@@H](O)[C@H](C[C@H]1c1ccc(C)cc1)[N@@H+]2C ZINC000040709470 174380658 /nfs/dbraw/zinc/38/06/58/174380658.db2.gz VSTISFQVOXBLDI-RFBLXINOSA-N 1 0 289.375 1.705 1 0 CDAFRO NC1=[NH+][C@@H]2C=CC=NC(c3ccc(Cl)cc3)=C2N1 ZINC000045337378 175360792 /nfs/dbraw/zinc/36/07/92/175360792.db2.gz IXDAHUUSJCCCFH-SNVBAGLBSA-N 1 0 258.712 1.936 1 0 CDAFRO c1c(COc2ccccc2)noc1OC[C@@H]1CC[NH2+]1 ZINC000095553635 185008113 /nfs/dbraw/zinc/00/81/13/185008113.db2.gz VBDOHWUPELDKTQ-NSHDSACASA-N 1 0 260.293 1.994 1 0 CDAFRO CC[NH2+]C[C@@H]1C[C@H]([C@H](C)c2ccc(C=O)cc2)N2C[C@]12O ZINC000085547823 290825704 /nfs/dbraw/zinc/82/57/04/290825704.db2.gz AWEGGHDFFXQTEC-ZGDANESXSA-N 1 0 288.391 1.605 1 0 biogenic,in-vitro CDAFRO Nc1nc(N)c2c([nH+]1)CC[C@H](CN1CCc3ccccc31)C2 ZINC000005939589 170159461 /nfs/dbraw/zinc/15/94/61/170159461.db2.gz QRPGXVPQNGORLI-NSHDSACASA-N 1 0 295.390 1.809 1 0 CDAFRO C[NH2+][C@H]1CC[C@]2(C)C[C@@]1(CO)Cc1ccc(O)cc12 ZINC000013755905 170589095 /nfs/dbraw/zinc/58/90/95/170589095.db2.gz HBHHFUIZPMLGCC-ARFHVFGLSA-N 1 0 261.365 1.957 1 0 CDAFRO COc1cc2c(cc1OC)[C@H](O)[C@H]([NH3+])CCCC2 ZINC000026648353 171494681 /nfs/dbraw/zinc/49/46/81/171494681.db2.gz YOTMNFUXXHIJQN-RISCZKNCSA-N 1 0 251.326 1.791 1 0 CDAFRO C[n+]1cccc2c(=O)n3n(c21)Cc1ccccc1C3 ZINC000038934107 174160026 /nfs/dbraw/zinc/16/00/26/174160026.db2.gz CDSMEEMBSXRFRP-UHFFFAOYSA-N 1 0 252.297 1.038 1 0 CDAFRO C/C(=C\c1ccccc1OC[C@@H](O)C[NH2+]C(C)C)CO ZINC000040640650 174364516 /nfs/dbraw/zinc/36/45/16/174364516.db2.gz INOQXWKYSDFZSG-NRUITVPNSA-N 1 0 279.380 1.820 1 0 CDAFRO C=C(C(=O)OC1C[C@H]2[NH2+][C@@H](C1)[C@@H]1O[C@@H]12)c1ccccc1 ZINC000085487748 560075960 /nfs/dbraw/zinc/07/59/60/560075960.db2.gz UPWMWFSEBOFTNA-LFAHVKQVSA-N 1 0 271.316 1.513 1 0 biogenic,in-vitro CDAFRO Clc1ccc2c(c1N1CC[NH2+]CC1)OCCO2 ZINC000013741481 134689171 /nfs/dbraw/zinc/68/91/71/134689171.db2.gz OMOUNCWGHKBBGW-UHFFFAOYSA-N 1 0 254.717 1.521 1 0 CDAFRO CN1CC[C@@H](O)[C@@H](C[NH2+]C23CC4CC(CC(C4)C2)C3)C1 ZINC000005852427 170147162 /nfs/dbraw/zinc/14/71/62/170147162.db2.gz KTBCHWYPOONWDM-TZZLPOFGSA-N 1 0 278.440 1.857 1 0 CDAFRO C[C@H](ON1C(=N)NC(=[NH2+])NC1(C)C)c1ccccc1 ZINC000045228954 175333950 /nfs/dbraw/zinc/33/39/50/175333950.db2.gz ZNNQXTDBZRSWQB-VIFPVBQESA-N 1 0 261.329 1.360 1 0 CDAFRO CCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(F)cc1 ZINC000072112302 176317772 /nfs/dbraw/zinc/31/77/72/176317772.db2.gz HZQAIOOCLJJSIZ-MRXNPFEDSA-N 1 0 288.346 1.974 1 0 CDAFRO O[C@H]1C=C[C@]23CC[N@H+](Cc4cc5c(cc42)OCO5)[C@H]3C1 ZINC000014947317 560227589 /nfs/dbraw/zinc/22/75/89/560227589.db2.gz RPAORVSEYNOMBR-UVBJJODRSA-N 1 0 271.316 1.562 1 0 biogenic,in-vitro CDAFRO CCCCCC[C@H]([C@H](C)O)N1N=C[C@H]2C(=[NH2+])NC=N[C@H]21 ZINC000253640036 581093505 /nfs/dbraw/zinc/09/35/05/581093505.db2.gz TXVSIVULIGEQQT-FMSGJZPZSA-N 1 0 279.388 1.349 1 0 CDAFRO Nc1nc(NCCNC(=O)c2cc3ccccc3[nH]2)cc[nH+]1 ZINC000096905894 185127791 /nfs/dbraw/zinc/12/77/91/185127791.db2.gz PAPHHIDVSSTTII-UHFFFAOYSA-N 1 0 296.334 1.382 1 0 CDAFRO O=C(C[NH2+]C12CC3CC(CC(C3)C1)C2)N1CC[C@@H](O)C1 ZINC000013523029 170558265 /nfs/dbraw/zinc/55/82/65/170558265.db2.gz AFOPJRPXLRLMHY-MHCOZEDOSA-N 1 0 278.396 1.138 1 0 CDAFRO CCOC(=O)N[C@H]1CC2(CC[NH+](C)CC2)O[C@H]1C ZINC000013741202 170585692 /nfs/dbraw/zinc/58/56/92/170585692.db2.gz IWYCKPTXSUEXIM-QWRGUYRKSA-N 1 0 256.346 1.374 1 0 CDAFRO C[NH+](C)CCc1c[nH]c2ccc(-c3nc(N)no3)cc12 ZINC000013827477 170601597 /nfs/dbraw/zinc/60/15/97/170601597.db2.gz UEGSNYPIMRRODQ-UHFFFAOYSA-N 1 0 271.324 1.904 1 0 CDAFRO Cn1nc(-c2ccc(N3CCC[N@H+](C)CC3)cc2)ccc1=O ZINC000072178779 176334675 /nfs/dbraw/zinc/33/46/75/176334675.db2.gz QWTPYIMKOYVUCJ-UHFFFAOYSA-N 1 0 298.390 1.589 1 0 CDAFRO C[N@@H+]1CCC=C([C@@H]2CN(C(=O)c3ccccc3)CCO2)C1 ZINC000049113528 523787759 /nfs/dbraw/zinc/78/77/59/523787759.db2.gz JPJAHZBSXJVECD-INIZCTEOSA-N 1 0 286.375 1.790 1 0 CDAFRO Cc1cccc2c1cc(CC[N@@H+]1CCC[C@@H]1CO)[nH]c2=O ZINC000003820223 581092949 /nfs/dbraw/zinc/09/29/49/581092949.db2.gz JIODGUURCXVIDC-CQSZACIVSA-N 1 0 286.375 1.836 1 0 CDAFRO CC(C)[NH2+]C[C@@]1(COc2ccccc2)C[C@@H](O)[C@@H](O)C1 ZINC000107430307 186174558 /nfs/dbraw/zinc/17/45/58/186174558.db2.gz GJJVFYAKQGDUQT-MUJYYYPQSA-N 1 0 279.380 1.565 1 0 CDAFRO COc1ccccc1OCCN1CC[C@H]([NH+](C)C)C1 ZINC000020863315 390397724 /nfs/dbraw/zinc/39/77/24/390397724.db2.gz NAVRVEDESLKPDY-ZDUSSCGKSA-N 1 0 264.369 1.710 1 0 CDAFRO C[NH+](C)CCCOc1c(-c2ccccc2)no[n+]1[O-] ZINC000027523460 171519379 /nfs/dbraw/zinc/51/93/79/171519379.db2.gz XVJHIFQQLIJQII-UHFFFAOYSA-N 1 0 263.297 1.306 1 0 CDAFRO C[N@@H+]1CC[C@]23c4c5c(O)ccc4CC[C@]2(C=C[C@H](O)[C@@H]3O5)C1 ZINC000029318526 171593347 /nfs/dbraw/zinc/59/33/47/171593347.db2.gz YMCZNFBFKVKECE-XDKFSHSGSA-N 1 0 299.370 1.590 1 0 CDAFRO COC(=O)[C@]1(O)[C@@H](c2ccccc2)[NH2+][C@]2(C)CCC[C@H]21 ZINC000031898873 171656870 /nfs/dbraw/zinc/65/68/70/171656870.db2.gz QGHFEMXCFXYVOM-RRCSTGOVSA-N 1 0 275.348 1.794 1 0 CDAFRO Cc1nc2c(s1)C[C@@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)CC2 ZINC000034442294 171839804 /nfs/dbraw/zinc/83/98/04/171839804.db2.gz OKSKLVNFILAJLP-KWBADKCTSA-N 1 0 297.399 1.454 1 0 CDAFRO O=C(N[C@H]1C[NH+]2CCC1CC2)c1cc2cc[nH]c2cn1 ZINC000038157704 174134990 /nfs/dbraw/zinc/13/49/90/174134990.db2.gz PDGSKMBKOMNHDR-AWEZNQCLSA-N 1 0 270.336 1.387 1 0 CDAFRO CC1(c2nc3c(cccc3C(N)=O)[nH]2)CC[NH2+]CC1 ZINC000040430280 174259758 /nfs/dbraw/zinc/25/97/58/174259758.db2.gz PWESUKOHBQOSBW-UHFFFAOYSA-N 1 0 258.325 1.303 1 0 CDAFRO [NH2+]=C(NCCCc1c[nH]cn1)NC(=O)c1ccccc1 ZINC000040476800 174283024 /nfs/dbraw/zinc/28/30/24/174283024.db2.gz GUXOMTZBNDDVQC-UHFFFAOYSA-N 1 0 271.324 1.297 1 0 CDAFRO CC(C)C[C@](O)(C(=O)OC[C@@H]1CC[N@@H+]2CCC[C@@H]12)[C@H](C)O ZINC000014491690 560221946 /nfs/dbraw/zinc/22/19/46/560221946.db2.gz ZNDZIMBFBJVXSC-RZLSGREXSA-N 1 0 299.411 1.172 1 0 biogenic,in-vitro CDAFRO c1cc(C[N@@H+]2CC[C@@H]3CN(c4cncnc4)C[C@@H]3C2)ccn1 ZINC000096094227 185095776 /nfs/dbraw/zinc/09/57/76/185095776.db2.gz FDELERDLQSBOKM-CVEARBPZSA-N 1 0 295.390 1.830 1 0 CDAFRO CCCOc1cccc2c1C[C@@H]1C[NH2+]CCN1C2=O ZINC000096908051 185127844 /nfs/dbraw/zinc/12/78/44/185127844.db2.gz DXXYZQKYSNINFR-LLVKDONJSA-N 1 0 260.337 1.446 1 0 CDAFRO Cc1cc(=O)n(C)c(=O)n1CCCCCC[NH+]1CCCC1 ZINC000004866766 170033627 /nfs/dbraw/zinc/03/36/27/170033627.db2.gz UHGVKKOOILTOTI-UHFFFAOYSA-N 1 0 293.411 1.512 3 0 CDAFRO Cn1cc(C[N@@H+]2C[C@H]3COC[C@@]3(COCC3CC3)C2)cn1 ZINC000299842223 333187895 /nfs/dbraw/zinc/18/78/95/333187895.db2.gz MBDOHTKNIKWYND-HOTGVXAUSA-N 1 0 291.395 1.295 1 0 CDAFRO [NH3+]CCCC[C@H]([NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100387493 574417955 /nfs/dbraw/zinc/41/79/55/574417955.db2.gz LNLBZTYFLMUFGQ-LBPRGKRZSA-N 1 0 293.367 1.087 1 0 endogenous,in-vitro CDAFRO O=c1cccc([C@H]2C[C@@H](CO)[C@@H]3CCCC[N@H+]3C2)[nH]1 ZINC000005385550 170093672 /nfs/dbraw/zinc/09/36/72/170093672.db2.gz JAUFYQKXSPWZRV-OBJOEFQTSA-N 1 0 262.353 1.325 1 0 CDAFRO CC[C@]1(C)NC(=[NH2+])NC(=N)N1OCc1ccccc1 ZINC000072104769 176315666 /nfs/dbraw/zinc/31/56/66/176315666.db2.gz RQFSZVYHXMXLBX-CYBMUJFWSA-N 1 0 261.329 1.189 1 0 CDAFRO [NH3+]CC1CCN(c2cc(Nc3cnccn3)ncn2)CC1 ZINC000082152794 518197302 /nfs/dbraw/zinc/19/73/02/518197302.db2.gz UEJNUOFTEOTEIV-UHFFFAOYSA-N 1 0 285.355 1.185 1 0 CDAFRO [NH3+]Cc1cn(Cc2ccccc2OC(F)(F)F)nn1 ZINC000585143515 342173311 /nfs/dbraw/zinc/17/33/11/342173311.db2.gz PRQFMFYPLIGJCL-UHFFFAOYSA-N 1 0 272.230 1.684 2 0 CDAFRO O=C1[C@@H]2[C@@H](C[N@@H+]3CCC[C@@H]23)C(=O)N1Cc1ccc(F)cc1 ZINC000096941629 185133833 /nfs/dbraw/zinc/13/38/33/185133833.db2.gz XSIUTMCDOBKGFV-HZSPNIEDSA-N 1 0 288.322 1.405 1 0 CDAFRO CC(C)C[NH2+]Cc1cc2cc(S(N)(=O)=O)oc2s1 ZINC000000004108 169504293 /nfs/dbraw/zinc/50/42/93/169504293.db2.gz BAIISSWGEDKHNE-UHFFFAOYSA-N 1 0 288.394 1.887 1 0 CDAFRO CC(C)(CO)[NH2+]C[C@@H](O)COc1cccc2[nH]ccc21 ZINC000029320773 171593572 /nfs/dbraw/zinc/59/35/72/171593572.db2.gz BFFLSLPWRACIBI-LLVKDONJSA-N 1 0 278.352 1.268 1 0 CDAFRO CC[N@@H+]1CCO[C@H]2CN(C(=O)COC3CCCC3)C[C@@H]2C1 ZINC000299843871 333187921 /nfs/dbraw/zinc/18/79/21/333187921.db2.gz YZNLPTGLAKDQRC-ZFWWWQNUSA-N 1 0 296.411 1.125 1 0 CDAFRO CO[C@@]12CCC(=O)[C@@H]3Oc4cccc5c4[C@@]31CC[NH2+][C@@H]2C5 ZINC000064437709 523818729 /nfs/dbraw/zinc/81/87/29/523818729.db2.gz BXMCSWIXIZOYOS-BSWAZPDLSA-N 1 0 285.343 1.352 1 0 CDAFRO Cc1nc2c(s1)C[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)CC2 ZINC000034442292 581093269 /nfs/dbraw/zinc/09/32/69/581093269.db2.gz OKSKLVNFILAJLP-NRUUGDAUSA-N 1 0 297.399 1.454 1 0 CDAFRO C[NH2+]CCCc1cnn(CC(=O)OC(C)(C)C)c1 ZINC000585143127 342220274 /nfs/dbraw/zinc/22/02/74/342220274.db2.gz WGDPVLBKBAYBSG-UHFFFAOYSA-N 1 0 253.346 1.377 2 0 CDAFRO C[C@@H](C[NH+](C)C)[C@@H]1CN(C)C(=O)c2cccnc2O1 ZINC000026275139 171477938 /nfs/dbraw/zinc/47/79/38/171477938.db2.gz CHOYCBDLMYOTDM-JQWIXIFHSA-N 1 0 263.341 1.112 1 0 CDAFRO CCOc1ccc(OCC)c(-n2cc(C[NH3+])nn2)c1 ZINC000585143554 342173403 /nfs/dbraw/zinc/17/34/03/342173403.db2.gz RNXSYXZPKZNCMB-UHFFFAOYSA-N 1 0 262.313 1.523 2 0 CDAFRO COC(=O)Cn1c(N)[n+](Cc2ccccc2)c2ccccc21 ZINC000015774517 170677100 /nfs/dbraw/zinc/67/71/00/170677100.db2.gz WHGKRMCTCGFZLX-UHFFFAOYSA-O 1 0 296.350 1.732 3 0 CDAFRO CC[NH2+][C@H](C)[C@@H](O)COc1ccc(NC(=O)CC)cc1 ZINC000028768483 171574135 /nfs/dbraw/zinc/57/41/35/171574135.db2.gz INHWOPPDYRCQRU-RISCZKNCSA-N 1 0 280.368 1.773 1 0 CDAFRO CC(C)(C)[N@H+](CCO)CCC(=O)c1ccncc1 ZINC000045355132 175362029 /nfs/dbraw/zinc/36/20/29/175362029.db2.gz BCNNSUKLEVOSCA-UHFFFAOYSA-N 1 0 250.342 1.747 1 0 CDAFRO COc1ccc2c(C[NH+](C)C)cn(CCNC(C)=O)c2n1 ZINC000071329200 176124012 /nfs/dbraw/zinc/12/40/12/176124012.db2.gz FTXCRBLIKHPLLW-UHFFFAOYSA-N 1 0 290.367 1.243 1 0 CDAFRO COC(=O)/C(=C/c1ccc(OC)cc1)CSC(N)=[NH2+] ZINC000095563554 185010752 /nfs/dbraw/zinc/01/07/52/185010752.db2.gz XBVOSUWSHRJLDV-JXMROGBWSA-N 1 0 280.349 1.878 1 0 CDAFRO CC[NH2+][C@@H](C)[C@H](O)COc1ccc(NC(=O)CC)cc1 ZINC000028768485 171574143 /nfs/dbraw/zinc/57/41/43/171574143.db2.gz INHWOPPDYRCQRU-SMDDNHRTSA-N 1 0 280.368 1.773 1 0 CDAFRO O=C1N(C[C@H]2CCCC[NH2+]2)CCN1c1cccnc1 ZINC000049525753 527037597 /nfs/dbraw/zinc/03/75/97/527037597.db2.gz GDBWCGSXGHDTJU-GFCCVEGCSA-N 1 0 260.341 1.466 1 0 CDAFRO O[C@H]1CC[N@H+](C[C@H]2CCOC2)[C@H]1Cc1ccncc1 ZINC000096069976 185085164 /nfs/dbraw/zinc/08/51/64/185085164.db2.gz LSGLLAAUPJQOSW-ILXRZTDVSA-N 1 0 262.353 1.096 1 0 CDAFRO Cn1nnnc1Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1 ZINC000013741370 170585701 /nfs/dbraw/zinc/58/57/01/170585701.db2.gz YOPSWVMUSWBXTO-UHFFFAOYSA-N 1 0 284.367 1.386 1 0 CDAFRO [NH3+][C@@H](CC(=O)N1CCSC1)Cc1cccc(F)c1 ZINC000028363620 171557374 /nfs/dbraw/zinc/55/73/74/171557374.db2.gz KABHGIJXOOXWSU-GFCCVEGCSA-N 1 0 268.357 1.619 1 0 CDAFRO COc1cccc(OC(=O)N2CC[NH+]3CCC2CC3)c1 ZINC000043060961 174961438 /nfs/dbraw/zinc/96/14/38/174961438.db2.gz FQGBVHSJVWGAGO-UHFFFAOYSA-N 1 0 276.336 1.974 1 0 CDAFRO C[N+]1=C[C@@H]2C(=O)N(C)C(=O)N(CC3CCCCC3)[C@H]2N1 ZINC000071340696 176130553 /nfs/dbraw/zinc/13/05/53/176130553.db2.gz JBBSXSVIZNUFJA-NWDGAFQWSA-N 1 0 279.364 1.511 1 0 CDAFRO CC(C)[NH+](C[C@H]1CSCCS(=O)(=O)N1)C(C)C ZINC000072135923 176322307 /nfs/dbraw/zinc/32/23/07/176322307.db2.gz SMLPAVJMJVQCRR-NSHDSACASA-N 1 0 280.459 1.140 1 0 CDAFRO Cc1ccc(CN2C[C@H]([NH+]3CCCC3)CS2(=O)=O)cc1 ZINC000072135893 176322451 /nfs/dbraw/zinc/32/24/51/176322451.db2.gz ZCZXPPCLFRVHPC-HNNXBMFYSA-N 1 0 294.420 1.605 3 0 CDAFRO CN1CCN(c2ccccc2Cl)C[C@@H]1C1=[NH+]CCN1 ZINC000055840239 523928320 /nfs/dbraw/zinc/92/83/20/523928320.db2.gz NEVABZAWIKTYNC-CYBMUJFWSA-N 1 0 278.787 1.462 1 0 CDAFRO Cn1nc(C(=O)NC2C[C@H]3CC[C@@H](C2)[N@H+]3C)c2ccccc21 ZINC000000005747 560176571 /nfs/dbraw/zinc/17/65/71/560176571.db2.gz DDHAJFBBJWHSBR-YHWZYXNKSA-N 1 0 298.390 1.928 1 0 in-vitro CDAFRO COC[C@@H](O)c1cc([C@H](O)C[NH2+]C(C)(C)C)ccc1O ZINC000169346283 188660437 /nfs/dbraw/zinc/66/04/37/188660437.db2.gz RMWMRHRESVADQR-ZIAGYGMSSA-N 1 0 283.368 1.494 1 0 CDAFRO CC(C)[NH+](CCNC(=O)CC[C@@H]1CCC(=O)N1)C(C)C ZINC000027558702 360238036 /nfs/dbraw/zinc/23/80/36/360238036.db2.gz MPBREYNBEJMQRP-CYBMUJFWSA-N 1 0 283.416 1.280 1 0 CDAFRO CC(C)[NH+](CCNC(=O)CN1C(=O)CC[C@H]1C)C(C)C ZINC000027750908 171531099 /nfs/dbraw/zinc/53/10/99/171531099.db2.gz AQHYEWAITLMDGG-CYBMUJFWSA-N 1 0 283.416 1.232 1 0 CDAFRO CC(C)[NH2+]C[C@@H](O)COc1ccc(/C=C/CO)cc1 ZINC000040465995 174275163 /nfs/dbraw/zinc/27/51/63/174275163.db2.gz UAEKZBCYSDPYFP-RDFMZFSFSA-N 1 0 265.353 1.430 1 0 CDAFRO CCCCCC[C@@H]([C@@H](C)O)n1cnc(C(N)=[NH2+])c1N ZINC000040505315 174301549 /nfs/dbraw/zinc/30/15/49/174301549.db2.gz YCMOSGBPUSFXFP-ZJUUUORDSA-N 1 0 267.377 1.642 1 0 CDAFRO Cc1ccc(CON2C(=N)NC(=[NH2+])NC2(C)C)c(Cl)c1 ZINC000045322891 175359735 /nfs/dbraw/zinc/35/97/35/175359735.db2.gz ILZRIGAWWYCXDH-UHFFFAOYSA-N 1 0 295.774 1.761 1 0 CDAFRO Nc1ncc(-c2ccsc2)cc1C(=O)NCC[NH3+] ZINC000045394495 175376034 /nfs/dbraw/zinc/37/60/34/175376034.db2.gz VTSUNFRYRKAUAM-UHFFFAOYSA-N 1 0 262.338 1.081 1 0 CDAFRO O=S1(=O)C[C@@H]([NH+]2CCCC2)CN1CCc1ccccc1 ZINC000072139934 176322963 /nfs/dbraw/zinc/32/29/63/176322963.db2.gz MDUUQXIIZRPWNA-HNNXBMFYSA-N 1 0 294.420 1.339 3 0 CDAFRO O=c1[nH]ccc2cc(O[C@@H]3CC[NH2+]C3)c(Cl)cc21 ZINC000096923496 185130508 /nfs/dbraw/zinc/13/05/08/185130508.db2.gz CHDOJNHHXLLFJK-SECBINFHSA-N 1 0 264.712 1.922 1 0 CDAFRO Cc1cc(C)c2ccc(=O)n(CCC[NH+](C)C)c2n1 ZINC000169336350 188659470 /nfs/dbraw/zinc/65/94/70/188659470.db2.gz FOXUEPFUIGLVIV-UHFFFAOYSA-N 1 0 259.353 1.965 1 0 CDAFRO Cc1ccc(C2C(=O)c3ncnc(N)c3[N+]2=O)cc1 ZINC000045392838 175375858 /nfs/dbraw/zinc/37/58/58/175375858.db2.gz REOKQGWSCQLKJV-UHFFFAOYSA-N 1 0 254.249 1.195 1 0 CDAFRO CN1c2ccccc2C(=O)N(CC2CC[NH2+]CC2)CC1=O ZINC000095561174 185009206 /nfs/dbraw/zinc/00/92/06/185009206.db2.gz KSJKCOGDZNZQGG-UHFFFAOYSA-N 1 0 287.363 1.105 1 0 CDAFRO COC[C@@H](O)c1cc([C@@H](O)C[NH2+]C(C)(C)C)ccc1O ZINC000169346281 188660073 /nfs/dbraw/zinc/66/00/73/188660073.db2.gz RMWMRHRESVADQR-UONOGXRCSA-N 1 0 283.368 1.494 1 0 CDAFRO Nc1ncccc1C(=O)c1cccc(N2CCC[C@@H]([NH3+])C2)n1 ZINC000084758128 135034748 /nfs/dbraw/zinc/03/47/48/135034748.db2.gz VMPOYKILKNKISG-LLVKDONJSA-N 1 0 297.362 1.217 1 0 CDAFRO O=C1CCC[C@@H]2[NH2+]C[C@@H](c3ccc4c(c3)OCO4)[C@H]12 ZINC000005924638 170155785 /nfs/dbraw/zinc/15/57/85/170155785.db2.gz CLINKPBNJDPIBH-PGUXBMHVSA-N 1 0 259.305 1.840 1 0 CDAFRO N=C1NC(=[NH2+])NC2(CCCCC2)N1OCc1ccccc1 ZINC000072182240 176335051 /nfs/dbraw/zinc/33/50/51/176335051.db2.gz MISVUIHZGPYQIP-UHFFFAOYSA-N 1 0 287.367 1.724 1 0 CDAFRO C[NH2+]C[C@H]1[C@H]2C=C[C@@H]3N([C@H]2[C@H](C)c2ccc(C=O)cc2)[C@@]31O ZINC000085547820 560072177 /nfs/dbraw/zinc/07/21/77/560072177.db2.gz YCMBNQQPNGNWIV-CJINSNPASA-N 1 0 298.386 1.379 1 0 biogenic,in-vitro CDAFRO O=C1CCCC2=C3C[C@H](O)C[N@@H+]4CCC[C@@H](CN12)[C@@H]34 ZINC000059588795 560082579 /nfs/dbraw/zinc/08/25/79/560082579.db2.gz NUIQLPXJGYIGDX-PGUXBMHVSA-N 1 0 262.353 1.112 1 0 biogenic,in-vitro CDAFRO COC1=CC=C2CC[N@@H+]3CCC4=C(C(=O)OC4)[C@]23C1 ZINC000033830270 560088554 /nfs/dbraw/zinc/08/85/54/560088554.db2.gz IMGJFYMIRXWOKA-HNNXBMFYSA-N 1 0 259.305 1.548 1 0 biogenic,in-vitro CDAFRO CCCCCC[C@H]([C@@H](C)O)N1N=C[C@@H]2C(=[NH2+])NC=N[C@@H]21 ZINC000169350315 581093386 /nfs/dbraw/zinc/09/33/86/581093386.db2.gz TXVSIVULIGEQQT-HKUMRIAESA-N 1 0 279.388 1.349 1 0 CDAFRO [NH3+]CCc1c[nH]c(=S)n1[C@H]1COc2ccc(O)cc2C1 ZINC000013681174 170577140 /nfs/dbraw/zinc/57/71/40/170577140.db2.gz LYOMOBDZZKIPDC-LLVKDONJSA-N 1 0 291.376 1.929 1 0 CDAFRO CC[C@@H](C)C[N@@H+]1CCc2c(ccc3[nH]c(=O)c(=O)[nH]c32)C1 ZINC000013743335 170586575 /nfs/dbraw/zinc/58/65/75/170586575.db2.gz OOZFQAKMMOARLV-SNVBAGLBSA-N 1 0 287.363 1.621 1 0 CDAFRO C[C@@H]1C[C@H]2CC(=O)[C@H]3CCC[N@@H+]4C[C@@H](O)C=C2[C@]34C1 ZINC000006031541 560204599 /nfs/dbraw/zinc/20/45/99/560204599.db2.gz SRCDVLQWMPMBLH-OHHDELOUSA-N 1 0 261.365 1.757 1 0 biogenic,in-vitro CDAFRO CCOC(=O)[C@H](CCCCC[NH3+])CSC(C)=O ZINC000095552198 185007899 /nfs/dbraw/zinc/00/78/99/185007899.db2.gz FHCMTCNRCACFAB-LLVKDONJSA-N 1 0 261.387 1.965 1 0 CDAFRO O=S1(=O)C[C@@H]([NH+]2CCCCC2)CN1C1CCCCC1 ZINC000095604613 185015692 /nfs/dbraw/zinc/01/56/92/185015692.db2.gz FYXCJZOSUJMTBG-AWEZNQCLSA-N 1 0 286.441 1.819 3 0 CDAFRO c1nc2ncnc(N3CCCC34CC[NH2+]CC4)c2[nH]1 ZINC000096911014 185129480 /nfs/dbraw/zinc/12/94/80/185129480.db2.gz TURUETLMYVKCTI-UHFFFAOYSA-N 1 0 258.329 1.075 1 0 CDAFRO C[C@@](O)(C(=O)O[C@H]1C[NH+]2CCC1CC2)c1ccccc1 ZINC000006067231 170173711 /nfs/dbraw/zinc/17/37/11/170173711.db2.gz JOWTXKLQSINMKI-HOCLYGCPSA-N 1 0 275.348 1.532 1 0 CDAFRO CCCCNC(=O)[C@H](CCCC)NC(=O)[C@@H]([NH3+])C(C)C ZINC000013805229 170596014 /nfs/dbraw/zinc/59/60/14/170596014.db2.gz CPBYJJJWBFTZJW-STQMWFEESA-N 1 0 285.432 1.561 1 0 CDAFRO COc1ccc(OC)c(CCN2CC[C@H]([NH+](C)C)C2)c1 ZINC000020783188 171272462 /nfs/dbraw/zinc/27/24/62/171272462.db2.gz JKFRSEQBNLSOAJ-AWEZNQCLSA-N 1 0 278.396 1.882 1 0 CDAFRO COc1cccc([C@]23C[N@H+](C)C[C@@H]2CC3(OC)OC)c1 ZINC000027715593 171529772 /nfs/dbraw/zinc/52/97/72/171529772.db2.gz BBJFKWZNURQJNZ-DZGCQCFKSA-N 1 0 277.364 1.887 1 0 CDAFRO O=C1N[C@H]2C[NH2+]C[C@@H]2c2cccc(C(F)(F)F)c21 ZINC000038219545 174137253 /nfs/dbraw/zinc/13/72/53/174137253.db2.gz PKCRBWNXYKXDQR-APPZFPTMSA-N 1 0 256.227 1.504 1 0 CDAFRO CCCCCC[C@H]([C@@H](C)O)n1cnc(C(N)=[NH2+])c1N ZINC000040505319 174301669 /nfs/dbraw/zinc/30/16/69/174301669.db2.gz YCMOSGBPUSFXFP-NXEZZACHSA-N 1 0 267.377 1.642 1 0 CDAFRO Cc1nc2c3c(nc(Cc4ccccc4)n2n1)CC[NH2+]CC3 ZINC000045254146 175336601 /nfs/dbraw/zinc/33/66/01/175336601.db2.gz QGJVXXSJZAPJME-UHFFFAOYSA-N 1 0 293.374 1.712 1 0 CDAFRO O=C(NCC[NH+]1CCCC1)Nc1ccc2nnsc2c1 ZINC000095582840 185011961 /nfs/dbraw/zinc/01/19/61/185011961.db2.gz UYFQNURCFMPTLR-UHFFFAOYSA-N 1 0 291.380 1.909 1 0 CDAFRO Cc1ccc(CS(=O)(=O)N2CC[C@H]3[C@H]2CC[N@H+]3C)cc1 ZINC000096063941 185083810 /nfs/dbraw/zinc/08/38/10/185083810.db2.gz FQNCLERPRYNHBV-LSDHHAIUSA-N 1 0 294.420 1.603 1 0 CDAFRO O=C(CN1CC[N@@H+]2CCCC[C@H]2C1)NC1CCCCC1 ZINC000261155852 140342975 /nfs/dbraw/zinc/34/29/75/140342975.db2.gz PXOBGDYIICJHAN-HNNXBMFYSA-N 1 0 279.428 1.605 1 0 CDAFRO C[C@@](O)(C(=O)O[C@@H]1C[NH+]2CCC1CC2)c1ccccc1 ZINC000006067228 170173789 /nfs/dbraw/zinc/17/37/89/170173789.db2.gz JOWTXKLQSINMKI-ZBFHGGJFSA-N 1 0 275.348 1.532 1 0 CDAFRO COc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(/C=C/CO)c1 ZINC000040466005 174274995 /nfs/dbraw/zinc/27/49/95/174274995.db2.gz VQCGNCIWCGENGY-ISZGNANSSA-N 1 0 295.379 1.438 1 0 CDAFRO C[NH+](C)CCNc1ccn2ncc(-c3cn[nH]c3)c2n1 ZINC000095921413 185031631 /nfs/dbraw/zinc/03/16/31/185031631.db2.gz PSIMDRXAPBUVNE-UHFFFAOYSA-N 1 0 271.328 1.093 1 0 in-vitro CDAFRO O=C([C@@H]1CCC[NH2+]1)N1CCc2c3ccccc3c(=O)[nH]c2C1 ZINC000013536383 170559736 /nfs/dbraw/zinc/55/97/36/170559736.db2.gz HRTGDXVRUXSCON-AWEZNQCLSA-N 1 0 297.358 1.577 1 0 CDAFRO O=C(/C=C/c1ccsc1)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000103257418 185821130 /nfs/dbraw/zinc/82/11/30/185821130.db2.gz KDYNFWPVSZSDBS-DQOPJHAQSA-N 1 0 262.378 1.829 1 0 CDAFRO Cc1cc2nc3c(N)nn(CC[NH+](C)C)c3nc2cc1C ZINC000001862247 169761168 /nfs/dbraw/zinc/76/11/68/169761168.db2.gz JASQKAADVTZUEX-UHFFFAOYSA-N 1 0 284.367 1.740 1 0 CDAFRO FC(F)(F)c1ccnc(N2CC[C@H]3C[NH2+]C[C@@H]32)n1 ZINC000038157691 174135190 /nfs/dbraw/zinc/13/51/90/174135190.db2.gz LGUHTSNWHUTCTC-YUMQZZPRSA-N 1 0 258.247 1.294 1 0 CDAFRO CCC(CC)C[NH+]1CCC(CN2CCNC(=O)C2=O)CC1 ZINC000061936149 521523586 /nfs/dbraw/zinc/52/35/86/521523586.db2.gz VEYASCJFFGCZPM-UHFFFAOYSA-N 1 0 295.427 1.093 3 0 CDAFRO Cc1ccccc1CN1CCN(C)C[C@@H]1C1=[NH+]CCN1 ZINC000055906559 525144773 /nfs/dbraw/zinc/14/47/73/525144773.db2.gz JYXUQJSZNWIIPP-OAHLLOKOSA-N 1 0 272.396 1.113 1 0 CDAFRO Cc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)cc1C ZINC000028462746 171559103 /nfs/dbraw/zinc/55/91/03/171559103.db2.gz SLGYDVANGCGVEJ-UHFFFAOYSA-N 1 0 291.396 1.595 1 0 CDAFRO COc1cc2c(cc1OC)C[C@@H]([NH2+]C[C@@H](C)O)CC2 ZINC000029557542 171603510 /nfs/dbraw/zinc/60/35/10/171603510.db2.gz HDVVYRSIUVQTJK-MFKMUULPSA-N 1 0 265.353 1.532 1 0 CDAFRO C[N@H+]1C[C@H]2CN(c3ccc(-c4cccc(O)c4)nn3)C[C@H]2C1 ZINC000040429884 174259381 /nfs/dbraw/zinc/25/93/81/174259381.db2.gz YIICYKLHKMEVTE-OKILXGFUSA-N 1 0 296.374 1.847 1 0 CDAFRO CC(C)[NH2+]C[C@@H](O)COc1ccc(CCCO)cc1 ZINC000013490572 560217634 /nfs/dbraw/zinc/21/76/34/560217634.db2.gz RUZBBQNQBDCLPE-CQSZACIVSA-N 1 0 267.369 1.349 1 0 in-vitro CDAFRO CCOC(=O)c1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1 ZINC000013731029 560220314 /nfs/dbraw/zinc/22/03/14/560220314.db2.gz SLTRHTRCERUIHA-ZDUSSCGKSA-N 1 0 281.352 1.601 1 0 in-vitro CDAFRO C[C@H]1C[C@H]2C(=O)[C@@H](O)C3=CCC[N@@H+]4CCC[C@@]32[C@@]4(O)C1 ZINC000095913850 565184589 /nfs/dbraw/zinc/18/45/89/565184589.db2.gz MHIXQTTVSWRWAI-SERXHIIQSA-N 1 0 277.364 1.077 1 0 biogenic,in-vitro CDAFRO CCCCCC[C@H]([C@H](C)O)N1N=C[C@@H]2C(=[NH2+])NC=N[C@H]21 ZINC000253640040 581093502 /nfs/dbraw/zinc/09/35/02/581093502.db2.gz TXVSIVULIGEQQT-SFTQSGBHSA-N 1 0 279.388 1.349 1 0 CDAFRO CC(C)(C)OC(=O)Cn1cc(C2CC[NH2+]CC2)cn1 ZINC000585142989 342173327 /nfs/dbraw/zinc/17/33/27/342173327.db2.gz LYXIRQUXBSUMEC-UHFFFAOYSA-N 1 0 265.357 1.692 2 0 CDAFRO CO[C@H](CO)c1cc([C@@H](O)C[NH2+]C(C)(C)C)ccc1O ZINC000169346286 188660104 /nfs/dbraw/zinc/66/01/04/188660104.db2.gz DINXOPTUALQFMQ-UONOGXRCSA-N 1 0 283.368 1.494 1 0 CDAFRO C/C(=C/CO)c1ccccc1OC[C@@H](O)C[NH2+]C(C)C ZINC000040639861 174363779 /nfs/dbraw/zinc/36/37/79/174363779.db2.gz OFSXIFPYEYYBTB-MQJVFOOVSA-N 1 0 279.380 1.820 1 0 CDAFRO Cc1cccc(Cn2ccc3c2nc(N)[nH+]c3N)c1 ZINC000045168077 175319325 /nfs/dbraw/zinc/31/93/25/175319325.db2.gz LTWJLYZGEMGDET-UHFFFAOYSA-N 1 0 253.309 1.952 1 0 CDAFRO CC1(C)NC(=[NH2+])NC(=NOC/C=C/c2ccccc2)N1 ZINC000045226953 175333391 /nfs/dbraw/zinc/33/33/91/175333391.db2.gz SSWBYUBMSBWSLR-RMKNXTFCSA-N 1 0 273.340 1.441 1 0 CDAFRO C[NH2+]Cc1ccc(-n2cc3cc(F)cc(C(N)=O)c3n2)cc1 ZINC000045392958 175375599 /nfs/dbraw/zinc/37/55/99/175375599.db2.gz JASANHHOUGCVEF-UHFFFAOYSA-N 1 0 298.321 1.983 1 0 CDAFRO CCCc1cc(CNC(=O)C[NH+](CC)CC)on1 ZINC000095554138 185007981 /nfs/dbraw/zinc/00/79/81/185007981.db2.gz FBJMHBZVMYPBGU-UHFFFAOYSA-N 1 0 253.346 1.585 1 0 CDAFRO C[NH2+][C@@H]1CCN(C(=O)c2cc3cccc(C)c3[nH]2)C1 ZINC000084670735 178912196 /nfs/dbraw/zinc/91/21/96/178912196.db2.gz AEPVGIPVZCQCFW-GFCCVEGCSA-N 1 0 257.337 1.910 1 0 CDAFRO CO[C@@H]1C[C@H]([NH3+])[C@@H]2O[C@H](c3ccccc3)OC[C@@H]2O1 ZINC000256013211 190001822 /nfs/dbraw/zinc/00/18/22/190001822.db2.gz YHLKFUVZZXJDKE-HTVCTNPSSA-N 1 0 265.309 1.189 3 0 CDAFRO [NH3+][C@H]1CCCN(c2ncnc(-c3ccc4c(c3)CCC4)n2)C1 ZINC000084687680 135034339 /nfs/dbraw/zinc/03/43/39/135034339.db2.gz ACMHKTJLUSXGBM-HNNXBMFYSA-N 1 0 295.390 1.955 1 0 CDAFRO CNc1nc(N2CC[C@H]([NH3+])C2)nc2ccc(Cl)cc21 ZINC000040863555 174426352 /nfs/dbraw/zinc/42/63/52/174426352.db2.gz CMOWYBWYCJHODO-VIFPVBQESA-N 1 0 277.759 1.862 1 0 CDAFRO C[NH2+][C@@H]1CCN(c2nc(N)nc3c2CCCCC3(C)C)C1 ZINC000049537203 522394870 /nfs/dbraw/zinc/39/48/70/522394870.db2.gz WUZRMCQUGOWVCQ-LLVKDONJSA-N 1 0 289.427 1.861 1 0 CDAFRO C[C@@H]1C[C@H]2CC(=O)[C@]3(O)CCC[N@@H+]4CCC[C@H]2[C@@]43C1 ZINC000095911491 560058023 /nfs/dbraw/zinc/05/80/23/560058023.db2.gz ALARRFUNNZTEFS-STGWMILLSA-N 1 0 263.381 1.981 1 0 biogenic,in-vitro CDAFRO C/C=C1\[C@H]2C=C(C)C[C@]1([NH3+])c1ccc(=O)[nH]c1[C@@H]2O ZINC000005500305 560202252 /nfs/dbraw/zinc/20/22/52/560202252.db2.gz WFICABZBCMBKJQ-DYAREHIISA-N 1 0 258.321 1.488 1 0 biogenic,in-vitro CDAFRO Cc1noc(C)c1-c1cncnc1N1CC[NH+](C)CC1 ZINC000004265168 134647999 /nfs/dbraw/zinc/64/79/99/134647999.db2.gz ZQXWJQKSDBSNFN-UHFFFAOYSA-N 1 0 273.340 1.500 1 0 CDAFRO Nc1nc(N)c2c([nH+]1)CC[C@@H](CN1CCc3ccccc31)C2 ZINC000005939587 170159437 /nfs/dbraw/zinc/15/94/37/170159437.db2.gz QRPGXVPQNGORLI-LLVKDONJSA-N 1 0 295.390 1.809 1 0 CDAFRO NC(=[NH2+])c1cccc(S(=O)(=O)NCc2ccccc2)c1 ZINC000095566228 185010467 /nfs/dbraw/zinc/01/04/67/185010467.db2.gz HBPSXCYSYQIJTL-UHFFFAOYSA-N 1 0 289.360 1.449 1 0 CDAFRO Cc1ccc(C[NH2+]C[C@H]2Cn3nncc3CO2)s1 ZINC000096087208 185094049 /nfs/dbraw/zinc/09/40/49/185094049.db2.gz FRTBIXZOTMFCAH-NSHDSACASA-N 1 0 264.354 1.337 1 0 CDAFRO CCC[N@@H+]1Cc2cccc3c2n(c(=O)n3C)C[C@H]1C ZINC000006380298 170196186 /nfs/dbraw/zinc/19/61/86/170196186.db2.gz QDJGCXRXODAGOI-LLVKDONJSA-N 1 0 259.353 1.954 1 0 CDAFRO COC(=O)[C@H]1C[C@H]2CC[C@H](O)C[C@H]2[N@@H+]1CC1CC1 ZINC000008860384 170357829 /nfs/dbraw/zinc/35/78/29/170357829.db2.gz QBFXJTYPVLKIPY-YVECIDJPSA-N 1 0 253.342 1.173 1 0 CDAFRO OCCOCC[NH2+]C[C@]1(c2ccc(F)cc2)CCOC1 ZINC000020208618 171072103 /nfs/dbraw/zinc/07/21/03/171072103.db2.gz TVQVULNGFGTWTJ-OAHLLOKOSA-N 1 0 283.343 1.082 1 0 CDAFRO COc1ccc2c(c1)[C@H](NCC[NH3+])c1cccnc1CO2 ZINC000026840727 171500979 /nfs/dbraw/zinc/50/09/79/171500979.db2.gz XSTNLGGYSUWOQZ-MRXNPFEDSA-N 1 0 285.347 1.620 1 0 CDAFRO CCOC(=O)C1=CCc2nc(C)nc(NCC[NH+](C)C)c21 ZINC000045283833 175353523 /nfs/dbraw/zinc/35/35/23/175353523.db2.gz XTJVRHIAKSFNOX-UHFFFAOYSA-N 1 0 290.367 1.261 1 0 CDAFRO NC1=[NH+][C@H]2C=CC=NC(c3ccc(Cl)cc3)=C2N1 ZINC000045337380 175360664 /nfs/dbraw/zinc/36/06/64/175360664.db2.gz IXDAHUUSJCCCFH-JTQLQIEISA-N 1 0 258.712 1.936 1 0 CDAFRO C[N@@H+]1CCC=C([C@H]2CN(C(=O)c3ccccc3)CCO2)C1 ZINC000049113530 523787825 /nfs/dbraw/zinc/78/78/25/523787825.db2.gz JPJAHZBSXJVECD-MRXNPFEDSA-N 1 0 286.375 1.790 1 0 CDAFRO COC(=O)/C(=C/c1ccccc1)CSC(N)=[NH2+] ZINC000095558360 185009559 /nfs/dbraw/zinc/00/95/59/185009559.db2.gz CZPHRQWVRSNTLQ-JXMROGBWSA-N 1 0 250.323 1.870 1 0 CDAFRO CCC[NH+]1CCC(c2nc3c(cncc3C(N)=O)[nH]2)CC1 ZINC000095602607 185015227 /nfs/dbraw/zinc/01/52/27/185015227.db2.gz GXXJUGPFJHOGND-UHFFFAOYSA-N 1 0 287.367 1.646 1 0 CDAFRO Nc1nc2[nH]c(-c3ccccc3)cc2c(N2CC[NH2+]CC2)n1 ZINC000095596032 136517388 /nfs/dbraw/zinc/51/73/88/136517388.db2.gz KKQDGWSFNFRULV-UHFFFAOYSA-N 1 0 294.362 1.617 1 0 CDAFRO CO[C@@H]1C[C@H]([NH3+])[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O1 ZINC000256013212 190001654 /nfs/dbraw/zinc/00/16/54/190001654.db2.gz YHLKFUVZZXJDKE-NDKCEZKHSA-N 1 0 265.309 1.189 3 0 CDAFRO COc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@H]4[C@H](C2)[NH2+]CC[C@@]314 ZINC000003870350 169918160 /nfs/dbraw/zinc/91/81/60/169918160.db2.gz HKOIXWVRNLGFOR-NDQFFAJQSA-N 1 0 285.343 1.159 1 0 in-vitro CDAFRO C=COC(=O)c1ccccc1OC[C@H](O)C[NH2+]C(C)C ZINC000029209260 171589319 /nfs/dbraw/zinc/58/93/19/171589319.db2.gz PTJQBYWNMXUNNH-GFCCVEGCSA-N 1 0 279.336 1.725 1 0 CDAFRO COc1cc2c(cc1[S@](C)=O)[C@H](O)[C@H]([NH3+])CCC2 ZINC000040701280 174378783 /nfs/dbraw/zinc/37/87/83/174378783.db2.gz LCKPALCVPBXBAR-SBOFIZKASA-N 1 0 269.366 1.130 1 0 CDAFRO O=c1cc2c(nn1Cc1ccc(C3CC3)cc1)CC[NH2+]CC2 ZINC000045261255 175337064 /nfs/dbraw/zinc/33/70/64/175337064.db2.gz VLISVMDMYXDRIM-UHFFFAOYSA-N 1 0 295.386 1.857 1 0 CDAFRO C[NH2+][C@@H]1Cc2ccc(O)c3c2[C@H]2[C@@H](O3)C(=O)CC[C@H]21 ZINC000049036082 522400826 /nfs/dbraw/zinc/40/08/26/522400826.db2.gz UDUUTPVGZGPZHK-YPSFTXJRSA-N 1 0 259.305 1.360 1 0 CDAFRO CC[C@@H](C)[C@@H](O)C(=O)OC[C@H]1CC[N@@H+]2CCC[C@@H]12 ZINC000032303965 560089231 /nfs/dbraw/zinc/08/92/31/560089231.db2.gz AVBKRVFZNFJQBK-FVCCEPFGSA-N 1 0 255.358 1.421 1 0 biogenic,in-vivo CDAFRO C[NH+](C)C[C@H]1CN(C(=O)Nc2ccccc2)C(=N)O1 ZINC000006374796 170196109 /nfs/dbraw/zinc/19/61/09/170196109.db2.gz VSHLFRKIIIEGFW-NSHDSACASA-N 1 0 262.313 1.416 1 0 CDAFRO CCN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1C[NH3+] ZINC000029043162 171584015 /nfs/dbraw/zinc/58/40/15/171584015.db2.gz LRXREOMAEUNNPU-GWCFXTLKSA-N 1 0 252.383 1.833 1 0 CDAFRO CC1(C)C=C(C(=O)NCc2ccncc2)C(C)(C)[NH2+]1 ZINC000040466762 174275123 /nfs/dbraw/zinc/27/51/23/174275123.db2.gz ADMIBTUMMDPMQK-UHFFFAOYSA-N 1 0 259.353 1.785 1 0 CDAFRO O=[N+]1c2cc(Cl)c(Cl)cc2N(O)C12CCCC2 ZINC000045259641 175337178 /nfs/dbraw/zinc/33/71/78/175337178.db2.gz KZVCQSYTWIFEHZ-UHFFFAOYSA-N 1 0 273.119 1.255 1 0 CDAFRO COc1ccc([C@]2(O)OCC(C)(C)[NH2+][C@H]2C)cc1 ZINC000070672974 176000497 /nfs/dbraw/zinc/00/04/97/176000497.db2.gz QAPDCFXYLMIQOK-IINYFYTJSA-N 1 0 251.326 1.627 1 0 CDAFRO C[N+]1=C[C@@H]2C(=O)N(C)C(=O)N(CC3CCCCC3)[C@@H]2N1 ZINC000071340698 176130360 /nfs/dbraw/zinc/13/03/60/176130360.db2.gz JBBSXSVIZNUFJA-RYUDHWBXSA-N 1 0 279.364 1.511 1 0 CDAFRO COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@H](C2)[NH2+]CC[C@@]314 ZINC000003870349 560190767 /nfs/dbraw/zinc/19/07/67/560190767.db2.gz HKOIXWVRNLGFOR-UKTVDESPSA-N 1 0 285.343 1.159 1 0 in-vitro CDAFRO COc1ccc2c3c1O[C@@H]1C[C@@H](O)C=C[C@@]31CC[NH2+]C2 ZINC000006040945 560204765 /nfs/dbraw/zinc/20/47/65/560204765.db2.gz AIXQQSTVOSFSMO-GHJWDPDVSA-N 1 0 273.332 1.508 1 0 biogenic,in-vitro CDAFRO COC(=O)/C(=C/c1ccc2c(c1)OCO2)CSC(N)=[NH2+] ZINC000095561175 185009633 /nfs/dbraw/zinc/00/96/33/185009633.db2.gz UTTJIMRNJMPBGG-RUDMXATFSA-N 1 0 294.332 1.598 1 0 CDAFRO C[N@H+](C[C@@H]1NCCC[C@@H]1O)C12CC3CC(CC(C3)C1)C2 ZINC000105493769 186061246 /nfs/dbraw/zinc/06/12/46/186061246.db2.gz SMEQDMDVBRCDML-OXMYNTRUSA-N 1 0 278.440 2.000 1 0 CDAFRO COCCn1c2ccccc2nc1N1CC[NH+](C)CC1 ZINC000038142549 174134335 /nfs/dbraw/zinc/13/43/35/174134335.db2.gz PWLJEHLKJVWDPF-UHFFFAOYSA-N 1 0 274.368 1.435 1 0 CDAFRO C/C(=C/CO)c1ccccc1OC[C@H](O)C[NH2+]C(C)C ZINC000040639863 174363980 /nfs/dbraw/zinc/36/39/80/174363980.db2.gz OFSXIFPYEYYBTB-YLHGKKIISA-N 1 0 279.380 1.820 1 0 CDAFRO Cc1ccc(CON2C(=N)NC(=[NH2+])NC2(C)C)cc1C ZINC000045190251 175326134 /nfs/dbraw/zinc/32/61/34/175326134.db2.gz KFVQBERTXJRLQM-UHFFFAOYSA-N 1 0 275.356 1.626 1 0 CDAFRO Nc1cc([C@H]2CCC[NH2+]C2)nc2c(-c3cccnc3)cnn21 ZINC000066252458 527460942 /nfs/dbraw/zinc/46/09/42/527460942.db2.gz KKFDWLKKEGHTIZ-LBPRGKRZSA-N 1 0 294.362 1.841 1 0 CDAFRO O=c1cc2c(nn1Cc1ccc(Cl)cc1)CC[NH2+]CC2 ZINC000045320021 175359115 /nfs/dbraw/zinc/35/91/15/175359115.db2.gz LWPSLEWEHKQGCG-UHFFFAOYSA-N 1 0 289.766 1.633 1 0 CDAFRO [NH3+]CCCC[C@@H]([NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100387489 574417974 /nfs/dbraw/zinc/41/79/74/574417974.db2.gz LNLBZTYFLMUFGQ-GFCCVEGCSA-N 1 0 293.367 1.087 1 0 endogenous,in-vitro CDAFRO COc1ccc(C[N@@H+]2C[C@H]3OCCN(C)[C@@H]3C2)cc1 ZINC000299842133 149125731 /nfs/dbraw/zinc/12/57/31/149125731.db2.gz DNQOIROCCFIRFG-HUUCEWRRSA-N 1 0 262.353 1.210 1 0 CDAFRO COc1ccc2c3c1O[C@@H]1C[C@@H](O)C=C[C@]31CC[NH2+]C2 ZINC000006040947 286433767 /nfs/dbraw/zinc/43/37/67/286433767.db2.gz AIXQQSTVOSFSMO-NORZTCDRSA-N 1 0 273.332 1.508 1 0 CDAFRO CCN(CC)C(=O)Cn1ccc(=[NH2+])c2ccccc21 ZINC000004126407 169935639 /nfs/dbraw/zinc/93/56/39/169935639.db2.gz MSDUTSJHAIBUPQ-UHFFFAOYSA-N 1 0 257.337 1.989 1 0 CDAFRO c1ccc(-c2ccncn2)c(OCC2=[NH+]CCN2)c1 ZINC000013437819 170550182 /nfs/dbraw/zinc/55/01/82/170550182.db2.gz XETSZHAOODKPNL-UHFFFAOYSA-N 1 0 254.293 1.524 1 0 CDAFRO O=S(=O)(c1ccc2c(c1)[C@@H]1C[C@H]2C[NH2+]C1)N1CCCC1 ZINC000028526160 171562347 /nfs/dbraw/zinc/56/23/47/171562347.db2.gz ZAJOQFQUHOWCFD-NWDGAFQWSA-N 1 0 292.404 1.645 1 0 CDAFRO CCOc1ccc2ncc(C(=O)NCCC[NH3+])c(O)c2c1 ZINC000035288701 172106252 /nfs/dbraw/zinc/10/62/52/172106252.db2.gz DCNGKHFACQMTIZ-UHFFFAOYSA-N 1 0 289.335 1.005 1 0 CDAFRO CSc1sc(C(N)=[NH2+])cc1S(=O)(=O)C(C)C ZINC000040762997 174397361 /nfs/dbraw/zinc/39/73/61/174397361.db2.gz AIGVJMZDTQIJIQ-UHFFFAOYSA-N 1 0 278.424 1.936 1 0 CDAFRO CC1(C)Oc2ccc(N)cc2[C@H]([NH+]2CCCC2)[C@@H]1O ZINC000040791355 174405869 /nfs/dbraw/zinc/40/58/69/174405869.db2.gz VFYHCYFIMLMMKD-KBPBESRZSA-N 1 0 262.353 1.938 1 0 CDAFRO C[NH+](C)CCNc1cc(-c2ncccn2)c2cc[nH]c2n1 ZINC000072141614 176323554 /nfs/dbraw/zinc/32/35/54/176323554.db2.gz VFQZUWOHBDVYGY-UHFFFAOYSA-N 1 0 282.351 1.993 1 0 CDAFRO Cn1c2ccccc2nc1-c1cc2n(n1)CC[N@H+](C)C2 ZINC000065466052 294188784 /nfs/dbraw/zinc/18/87/84/294188784.db2.gz PTQPIDFDAWSKEY-UHFFFAOYSA-N 1 0 267.336 1.882 1 0 CDAFRO CCC[N@@H+]1CCC[C@@H](c2nc3c(cncc3C(N)=O)[nH]2)C1 ZINC000095601103 185015495 /nfs/dbraw/zinc/01/54/95/185015495.db2.gz PNIHPGGKIWNFED-SNVBAGLBSA-N 1 0 287.367 1.646 1 0 CDAFRO Brc1cncc(N2C[C@H]3C[NH2+]C[C@H]32)c1 ZINC000028865849 171579048 /nfs/dbraw/zinc/57/90/48/171579048.db2.gz OGULMRQWNAMFPB-GMSGAONNSA-N 1 0 254.131 1.252 1 0 CDAFRO COc1ccc(/C=C/CO)cc1OC[C@@H](O)C[NH2+]C(C)C ZINC000040466026 174275158 /nfs/dbraw/zinc/27/51/58/174275158.db2.gz VGKLIRYVJDMPAL-NNTXTVRGSA-N 1 0 295.379 1.438 1 0 CDAFRO CC(C)(CO)[NH2+]C[C@H](O)COc1cccc2[nH]ccc21 ZINC000029320778 782962958 /nfs/dbraw/zinc/96/29/58/782962958.db2.gz BFFLSLPWRACIBI-NSHDSACASA-N 1 0 278.352 1.268 1 0 CDAFRO O=c1[nH]ccc2cc(O[C@H]3CC[NH2+]C3)c(Cl)cc21 ZINC000095920661 185031806 /nfs/dbraw/zinc/03/18/06/185031806.db2.gz CHDOJNHHXLLFJK-VIFPVBQESA-N 1 0 264.712 1.922 1 0 in-vitro CDAFRO O=c1cc([NH2+]Nc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1 ZINC000169343209 188660011 /nfs/dbraw/zinc/66/00/11/188660011.db2.gz MBEDZJDDZHCURA-UHFFFAOYSA-N 1 0 287.106 1.809 1 0 CDAFRO c1nnc2c3c(nc(Cc4ccccc4)n12)CC[NH2+]CC3 ZINC000045317971 175359194 /nfs/dbraw/zinc/35/91/94/175359194.db2.gz AXXFDAACSPJEOX-UHFFFAOYSA-N 1 0 279.347 1.403 1 0 CDAFRO CO[C@H]1Cc2c(cnn2-c2ccccc2)C2(CC[NH2+]CC2)O1 ZINC000072118742 176319231 /nfs/dbraw/zinc/31/92/31/176319231.db2.gz BJKZKUCZAUDBKE-MRXNPFEDSA-N 1 0 299.374 1.996 1 0 CDAFRO CN(CC[NH+](C)C)C(=O)N1CCN(c2ccccc2)CC1 ZINC000026170299 535848239 /nfs/dbraw/zinc/84/82/39/535848239.db2.gz MSPCEIHCQXTHCC-UHFFFAOYSA-N 1 0 290.411 1.422 1 0 CDAFRO C[NH2+]CC[C@H]1CN(C)C(=S)c2cccnc2O1 ZINC000026282442 171478733 /nfs/dbraw/zinc/47/87/33/171478733.db2.gz UZUKZIUOYDJPGM-VIFPVBQESA-N 1 0 251.355 1.059 1 0 CDAFRO C[NH+](C)C[C@@H](O)[C@](O)(c1ccccc1)c1ccc(F)cc1 ZINC000045201135 175327357 /nfs/dbraw/zinc/32/73/57/175327357.db2.gz KMNSYWQLMRMIDF-SJORKVTESA-N 1 0 289.350 1.984 1 0 CDAFRO C[NH2+]Cc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1 ZINC000045394151 175376527 /nfs/dbraw/zinc/37/65/27/175376527.db2.gz BNTVUFYBGXHEDO-UHFFFAOYSA-N 1 0 280.331 1.844 1 0 CDAFRO O=C1N(Cc2ccccn2)C[C@H]2C[N@@H+](C3CCC3)CCN12 ZINC000077266593 177247352 /nfs/dbraw/zinc/24/73/52/177247352.db2.gz GZSQDVLTMFGZPO-OAHLLOKOSA-N 1 0 286.379 1.556 1 0 CDAFRO COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1C(=O)Oc1ccccc1)[NH2+]2 ZINC000261494639 571860910 /nfs/dbraw/zinc/86/09/10/571860910.db2.gz RERBBBLSJAMJFJ-IGHBBLSQSA-N 1 0 289.331 1.522 1 0 endogenous,world CDAFRO Clc1cnc2c(N3CC[NH2+]CC3)nc(Cl)cn12 ZINC000027185831 134750365 /nfs/dbraw/zinc/75/03/65/134750365.db2.gz JLFMDGXQUFANGR-UHFFFAOYSA-N 1 0 272.139 1.446 1 0 CDAFRO CCC[N@@H+]1Cc2cccc3c2n(c(=O)n3C)C[C@@H]1C ZINC000006380296 170196148 /nfs/dbraw/zinc/19/61/48/170196148.db2.gz QDJGCXRXODAGOI-NSHDSACASA-N 1 0 259.353 1.954 1 0 CDAFRO C[C@@H]1C[C@@H]2C3=CCC[N@H+]4CCC[C@H](C(=O)[C@H]2O)[C@@]34C1 ZINC000034827384 560086977 /nfs/dbraw/zinc/08/69/77/560086977.db2.gz ZRXLWHIBVCSJGF-SUPODQJDSA-N 1 0 261.365 1.757 1 0 biogenic,in-vitro CDAFRO Nc1c(C(=O)Nc2ccccc2)n(O)c2ccccc2[n+]1=O ZINC000073294503 343576650 /nfs/dbraw/zinc/57/66/50/343576650.db2.gz YBXOMBMIKBCYDL-UHFFFAOYSA-O 1 0 297.294 1.628 1 0 CDAFRO CC1=C[C@@H](C)[C@H]2C(=O)N(CCC[NH+](C)C)C(=O)[C@@H]2C1 ZINC000019757211 356500096 /nfs/dbraw/zinc/50/00/96/356500096.db2.gz OLVIZFKZLFJCGX-JHJVBQTASA-N 1 0 264.369 1.525 1 0 CDAFRO CS(=O)(=O)c1cc(Cl)ccc1NCC1=[NH+]CCN1 ZINC000013473776 170554303 /nfs/dbraw/zinc/55/43/03/170554303.db2.gz RNPCNKHTEISXAL-UHFFFAOYSA-N 1 0 287.772 1.157 1 0 CDAFRO Nc1cc([C@H]2CCC[NH2+]C2)nc2c(-c3cc[nH]n3)cnn21 ZINC000066099500 527460297 /nfs/dbraw/zinc/46/02/97/527460297.db2.gz JYPSAJDXOBBYFF-VIFPVBQESA-N 1 0 283.339 1.169 1 0 CDAFRO C[C@@H](C[C@H]1CN(C)C(=O)c2cccnc2O1)[NH+](C)C ZINC000026284776 171478757 /nfs/dbraw/zinc/47/87/57/171478757.db2.gz RCUIFDDDPUOSNM-QWRGUYRKSA-N 1 0 263.341 1.255 1 0 CDAFRO CCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1 ZINC000072105489 176316359 /nfs/dbraw/zinc/31/63/59/176316359.db2.gz YDQQYBWFRJRPOZ-MRXNPFEDSA-N 1 0 270.356 1.835 1 0 CDAFRO O=C(c1ccc(Br)o1)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000095575113 185011218 /nfs/dbraw/zinc/01/12/18/185011218.db2.gz NEWJHZNVOKNDPN-DTORHVGOSA-N 1 0 299.168 1.724 1 0 CDAFRO CC[NH+](CC)CCCC(=O)Nc1nc(C)c(O)c(C)n1 ZINC000095577103 185011369 /nfs/dbraw/zinc/01/13/69/185011369.db2.gz SHSZRFTWVFUNMW-UHFFFAOYSA-N 1 0 280.372 1.860 1 0 CDAFRO NC(=O)c1cccc2[nH]c(C3([NH3+])CCCCC3)nc21 ZINC000040413756 174254992 /nfs/dbraw/zinc/25/49/92/174254992.db2.gz XQLANIOEMRZELR-UHFFFAOYSA-N 1 0 258.325 1.780 1 0 CDAFRO O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CC[NH2+]C1 ZINC000049110817 527134594 /nfs/dbraw/zinc/13/45/94/527134594.db2.gz SMXQRAQBLWKTHV-SECBINFHSA-N 1 0 291.738 1.730 1 0 CDAFRO O=C1N[C@H]2C[NH2+]C[C@H]2c2cccc(C(F)(F)F)c21 ZINC000035875416 284924284 /nfs/dbraw/zinc/92/42/84/284924284.db2.gz PKCRBWNXYKXDQR-CBAPKCEASA-N 1 0 256.227 1.504 1 0 CDAFRO COc1ccc2c(c1)[C@@]1(C)CC[N@@H+](C)[C@@H](C2)[C@]1(C)O ZINC000006067616 170173868 /nfs/dbraw/zinc/17/38/68/170173868.db2.gz PIBMSFLYCRQQOC-XHSDSOJGSA-N 1 0 261.365 1.964 1 0 CDAFRO C[N@H+]1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2C(N)=O ZINC000013740288 170585404 /nfs/dbraw/zinc/58/54/04/170585404.db2.gz LYAWGIUPISFTFF-RFQIPJPRSA-N 1 0 288.347 1.180 1 0 CDAFRO C[C@@H](O)c1c(O)c(=O)ccn1CC[NH+]1CCCCC1 ZINC000040847503 174419146 /nfs/dbraw/zinc/41/91/46/174419146.db2.gz FXVFLIYNXZYJKJ-LLVKDONJSA-N 1 0 266.341 1.093 1 0 CDAFRO O=c1cc2c(nn1CCOc1ccccc1)CC[NH2+]CC2 ZINC000045245319 175336402 /nfs/dbraw/zinc/33/64/02/175336402.db2.gz CAOXZYRLTQHWIC-UHFFFAOYSA-N 1 0 285.347 1.011 1 0 CDAFRO C[C@@H]1[NH2+]C(C)(C)CO[C@@]1(O)c1cc(F)cc(F)c1 ZINC000070672967 176000410 /nfs/dbraw/zinc/00/04/10/176000410.db2.gz FOKYJAFKMXEAJL-ISVAXAHUSA-N 1 0 257.280 1.897 1 0 CDAFRO Cc1cccc(Nc2nc(NC3C[NH2+]C3)ncc2C(N)=O)c1 ZINC000072124969 176320823 /nfs/dbraw/zinc/32/08/23/176320823.db2.gz IKSLDGDULYIHMY-UHFFFAOYSA-N 1 0 298.350 1.011 1 0 CDAFRO COc1c2c([n+](C)c3ccccc31)O[C@H](C(C)(C)O)C2 ZINC000014659765 560101034 /nfs/dbraw/zinc/10/10/34/560101034.db2.gz HXSFUGOHWOKESA-ZDUSSCGKSA-N 1 0 274.340 1.747 1 0 endogenous,in-man CDAFRO CC1(C)N(O)C(c2ccc(O)cc2)[N+](=O)C1(C)C ZINC000028713467 171572221 /nfs/dbraw/zinc/57/22/21/171572221.db2.gz YBHIUVKOSAEKJB-UHFFFAOYSA-N 1 0 250.298 1.911 1 0 CDAFRO Cc1nnn(C23C[C@@H]4C[C@@H](CC([C@@H](C)[NH3+])(C4)C2)C3)n1 ZINC000045368055 175363270 /nfs/dbraw/zinc/36/32/70/175363270.db2.gz PQKJZERJIQAZSJ-KSDCKGNFSA-N 1 0 261.373 1.624 1 0 CDAFRO [NH3+]C[C@@H](NO)c1c[nH]c2cccc(Br)c21 ZINC000071295179 176112170 /nfs/dbraw/zinc/11/21/70/176112170.db2.gz CLRFVSBTVZBDBF-SECBINFHSA-N 1 0 270.130 1.909 1 0 CDAFRO C[C@H]1C[C@@]23C4=CCC[N@H+]2CCC[C@H]3[C@H](O)C[C@H]4C1=O ZINC000070454745 560048077 /nfs/dbraw/zinc/04/80/77/560048077.db2.gz NKDOONPOQHRNLY-PFPHFSHZSA-N 1 0 261.365 1.757 1 0 biogenic,in-vitro CDAFRO O=C(c1cc(Br)co1)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000095571717 185010027 /nfs/dbraw/zinc/01/00/27/185010027.db2.gz YLTFIHQASWBABS-DTORHVGOSA-N 1 0 299.168 1.724 1 0 CDAFRO N=C1NC(N)=[NH+]NC12c1ccccc1-c1ccccc12 ZINC000017222592 170730424 /nfs/dbraw/zinc/73/04/24/170730424.db2.gz CFDOVBZFWVYTGX-UHFFFAOYSA-N 1 0 263.304 1.101 1 0 CDAFRO Cc1noc([C@@H]2C[C@H]3OCC[C@H]3[N@H+](C(C)C)C2)n1 ZINC000096064929 185084132 /nfs/dbraw/zinc/08/41/32/185084132.db2.gz YQBNFBRQVFCRSJ-IJLUTSLNSA-N 1 0 251.330 1.733 1 0 CDAFRO C[C@](O)(C(=O)O[C@H]1C[NH+]2CCC1CC2)c1ccccc1 ZINC000006032010 170169890 /nfs/dbraw/zinc/16/98/90/170169890.db2.gz JOWTXKLQSINMKI-GOEBONIOSA-N 1 0 275.348 1.532 1 0 CDAFRO NS(=O)(=O)c1cccc2c1ccc1c2C[NH2+]CC1 ZINC000028712985 171572247 /nfs/dbraw/zinc/57/22/47/171572247.db2.gz PZCKZAJGPVFUOV-UHFFFAOYSA-N 1 0 262.334 1.133 1 0 CDAFRO COc1ccc(/C=C/CO)cc1OC[C@H](O)C[NH2+]C(C)C ZINC000040466028 174275186 /nfs/dbraw/zinc/27/51/86/174275186.db2.gz VGKLIRYVJDMPAL-ISZGNANSSA-N 1 0 295.379 1.438 1 0 CDAFRO N=C1NC(=[NH2+])NCN1OCc1ccc(Cl)c(Cl)c1 ZINC000045167602 175319350 /nfs/dbraw/zinc/31/93/50/175319350.db2.gz LBDZURXREPRBML-UHFFFAOYSA-N 1 0 288.138 1.537 1 0 CDAFRO O=c1cccc([C@H]2C[C@H](CO)[C@H]3CCCC[N@H+]3C2)[nH]1 ZINC000085511991 560073634 /nfs/dbraw/zinc/07/36/34/560073634.db2.gz JAUFYQKXSPWZRV-OUCADQQQSA-N 1 0 262.353 1.325 1 0 biogenic,in-vitro CDAFRO C[NH2+][C@@H]1CCN(c2nc(N)nc3cc(C(C)C)cnc32)C1 ZINC000096906180 185128270 /nfs/dbraw/zinc/12/82/70/185128270.db2.gz VZBVZINFDHFRML-LLVKDONJSA-N 1 0 286.383 1.529 1 0 CDAFRO CCC[N@@H+]1CC[C@H](c2nc3c(cccc3C(N)=O)[nH]2)C1 ZINC000040424281 174258542 /nfs/dbraw/zinc/25/85/42/174258542.db2.gz WPNAYAVPVACCCR-JTQLQIEISA-N 1 0 272.352 1.861 1 0 CDAFRO CCCCCC[C@@H]([C@H](C)O)N1N=C[C@@H]2C(=[NH2+])NC=N[C@@H]21 ZINC000169350317 581093472 /nfs/dbraw/zinc/09/34/72/581093472.db2.gz TXVSIVULIGEQQT-KZVDOYCCSA-N 1 0 279.388 1.349 1 0 CDAFRO Cc1cccc(C)c1NC(=O)[C@H](C[NH+](C)C)N(C)C ZINC000026005022 171470069 /nfs/dbraw/zinc/47/00/69/171470069.db2.gz VXVXUZOWOOAAEE-ZDUSSCGKSA-N 1 0 263.385 1.734 1 0 CDAFRO NC(=[NH2+])c1ccc(C[C@H]2C(=O)O[C@H]3CCC[C@H]23)cc1 ZINC000026746712 171498854 /nfs/dbraw/zinc/49/88/54/171498854.db2.gz POQJVFNWHVBUIE-UPJWGTAASA-N 1 0 258.321 1.855 1 0 CDAFRO CC1=C[C@@H](C)[C@@H]2C(=O)N(CCC[NH+](C)C)C(=O)[C@@H]2C1 ZINC000169366677 278505644 /nfs/dbraw/zinc/50/56/44/278505644.db2.gz OLVIZFKZLFJCGX-UPJWGTAASA-N 1 0 264.369 1.525 1 0 CDAFRO COc1ccc(-n2cc(C[NH3+])nn2)cc1C(F)(F)F ZINC000585143417 342220335 /nfs/dbraw/zinc/22/03/35/342220335.db2.gz KCEZCUBMNRVOPN-UHFFFAOYSA-N 1 0 272.230 1.753 2 0 CDAFRO COC(=O)Nc1c(O)ccc2c1CCC[C@H]2C1=[NH+]CCN1 ZINC000103272262 185823716 /nfs/dbraw/zinc/82/37/16/185823716.db2.gz SKIFWSIWIPBYDH-LLVKDONJSA-N 1 0 289.335 1.992 1 0 CDAFRO O=C1N[C@@H]2C[NH2+]C[C@H]2c2cccc(C(F)(F)F)c21 ZINC000038219547 284915932 /nfs/dbraw/zinc/91/59/32/284915932.db2.gz PKCRBWNXYKXDQR-IONNQARKSA-N 1 0 256.227 1.504 1 0 CDAFRO [NH3+][C@@H]1CCCN(c2ncnc(-c3ccc4c(c3)CCC4)n2)C1 ZINC000084687681 135034259 /nfs/dbraw/zinc/03/42/59/135034259.db2.gz ACMHKTJLUSXGBM-OAHLLOKOSA-N 1 0 295.390 1.955 1 0 CDAFRO O=c1cccc([C@@H]2C[C@@H](CO)[C@@H]3CCCC[N@H+]3C2)[nH]1 ZINC000005385549 170093506 /nfs/dbraw/zinc/09/35/06/170093506.db2.gz JAUFYQKXSPWZRV-DYEKYZERSA-N 1 0 262.353 1.325 1 0 CDAFRO C[C@@H]1C[C@H]2C[NH2+]C[C@H]2N1c1nccc(C(F)(F)F)n1 ZINC000038157688 174135393 /nfs/dbraw/zinc/13/53/93/174135393.db2.gz BHZWUADTFGRRTH-HRDYMLBCSA-N 1 0 272.274 1.682 1 0 CDAFRO NC(=O)c1cccc2[nH]c(C3([NH3+])Cc4ccccc4C3)nc21 ZINC000040412131 174254568 /nfs/dbraw/zinc/25/45/68/174254568.db2.gz JIUQWKGCJFCNCT-UHFFFAOYSA-N 1 0 292.342 1.615 1 0 CDAFRO COc1cc(/C=C/CO)ccc1OC[C@H](O)C[NH2+]C(C)C ZINC000040466090 174274885 /nfs/dbraw/zinc/27/48/85/174274885.db2.gz DEQSMAZRXNLRTN-ISZGNANSSA-N 1 0 295.379 1.438 1 0 CDAFRO Fc1cnc2nc(N3CC[NH+]4CCC3CC4)oc2c1 ZINC000045364979 175362303 /nfs/dbraw/zinc/36/23/03/175362303.db2.gz ZLUOOMMZUAJVNO-UHFFFAOYSA-N 1 0 262.288 1.646 1 0 CDAFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@H]2C=C[C@@H](O)[C@H]3O5 ZINC000000006428 560176643 /nfs/dbraw/zinc/17/66/43/560176643.db2.gz BQJCRHHNABKAKU-VJMIKKNNSA-N 1 0 285.343 1.198 3 0 in-vitro CDAFRO O=C([O-])[C@H]1C[C@H]([C@H]2CCCC[NH2+]2)C[N@@H+]2CCCC[C@@H]12 ZINC000005839889 560203542 /nfs/dbraw/zinc/20/35/42/560203542.db2.gz VFENFLGNSRQELY-FQUUOJAGSA-N 1 0 266.385 1.704 3 0 in-vitro CDAFRO CCCCCC[C@H]([C@H](C)O)N1N=C[C@H]2C(=[NH2+])NC=N[C@@H]21 ZINC000049933354 581093423 /nfs/dbraw/zinc/09/34/23/581093423.db2.gz TXVSIVULIGEQQT-CIQGVGRVSA-N 1 0 279.388 1.349 1 0 CDAFRO Cn1ccc(-c2ccccc2NCC2=[NH+]CCN2)n1 ZINC000013488559 170555422 /nfs/dbraw/zinc/55/54/22/170555422.db2.gz QBZZRVBTXBSWLN-UHFFFAOYSA-N 1 0 255.325 1.501 1 0 CDAFRO COc1cc(Cc2c[nH+]c(N)cc2N)cc(OC)c1O ZINC000027309147 171512596 /nfs/dbraw/zinc/51/25/96/171512596.db2.gz KJACNYSLBZOBLT-UHFFFAOYSA-N 1 0 275.308 1.560 1 0 CDAFRO CCC[C@H](Nc1cc(C[NH3+])ncn1)c1nccn1C ZINC000039551899 174169984 /nfs/dbraw/zinc/16/99/84/174169984.db2.gz CMUSRUOXSFDMKG-NSHDSACASA-N 1 0 260.345 1.622 1 0 CDAFRO NC(=O)[C@@H]([NH3+])CCC(=O)Nc1ccc(-n2cccc2)cc1 ZINC000040408743 174254233 /nfs/dbraw/zinc/25/42/33/174254233.db2.gz XUUJHPOHRREVET-ZDUSSCGKSA-N 1 0 286.335 1.009 1 0 in-vivo CDAFRO COC(=O)c1ccccc1OC[C@H](O)C[NH2+]C(C)(C)C ZINC000039377350 184546419 /nfs/dbraw/zinc/54/64/19/184546419.db2.gz NZIYLLHOEIBFDE-LLVKDONJSA-N 1 0 281.352 1.601 1 0 CDAFRO CCCNC(=O)c1cc(OC)c(C[C@@H](C)[NH3+])cc1OC ZINC000025982320 171469347 /nfs/dbraw/zinc/46/93/47/171469347.db2.gz VZDOPLQWWABTDV-SNVBAGLBSA-N 1 0 280.368 1.733 1 0 CDAFRO C[C@]1(c2nc3c(cccc3C(N)=O)[nH]2)CCC[NH2+]CC1 ZINC000040429589 174259410 /nfs/dbraw/zinc/25/94/10/174259410.db2.gz IGALKCLCCJJLOJ-HNNXBMFYSA-N 1 0 272.352 1.693 1 0 CDAFRO CC(C)(C)N1N[C@H](c2cccc(O)c2)c2c1[nH+]cnc2N ZINC000045337968 175360761 /nfs/dbraw/zinc/36/07/61/175360761.db2.gz MOBNVUUZKKAKLV-GFCCVEGCSA-N 1 0 285.351 1.977 1 0 CDAFRO [NH3+][C@@H]1CCc2cccc(Br)c2CC1=O ZINC000072105984 176316614 /nfs/dbraw/zinc/31/66/14/176316614.db2.gz GUQMHFFUWDCMEC-SNVBAGLBSA-N 1 0 254.127 1.834 1 0 CDAFRO CC(C)n1nc(-c2ccc(N)c(O)c2)c2c1ncnc2N ZINC000008581987 170342025 /nfs/dbraw/zinc/34/20/25/170342025.db2.gz MPUATQFVQOUAJF-UHFFFAOYSA-N 1 0 284.323 1.944 1 0 CDAFRO COc1cc2c(cc1OC)C[C@H]([NH2+]C[C@@H](C)O)CC2 ZINC000029557539 171603102 /nfs/dbraw/zinc/60/31/02/171603102.db2.gz HDVVYRSIUVQTJK-ZWNOBZJWSA-N 1 0 265.353 1.532 1 0 CDAFRO O[C@@]1(c2ccccc2)C[n+]2cccnc2N1C1CCC1 ZINC000072113176 176317665 /nfs/dbraw/zinc/31/76/65/176317665.db2.gz BHPBPEUFSXFSOG-MRXNPFEDSA-N 1 0 268.340 1.587 1 0 CDAFRO Cc1cc(C)[n+](-c2ccc(F)cc2)c2[nH]c(=O)[nH]c(=O)c12 ZINC000003182602 274682796 /nfs/dbraw/zinc/68/27/96/274682796.db2.gz VFENAIQCDZSTLZ-UHFFFAOYSA-O 1 0 286.286 1.249 3 0 CDAFRO CCOC(=O)[C@@H]1CCCN(c2nc(NC)cc(C)[nH+]2)C1 ZINC000074934146 390662322 /nfs/dbraw/zinc/66/23/22/390662322.db2.gz QZIBUGVRBVEPAI-LLVKDONJSA-N 1 0 278.356 1.606 2 0 CDAFRO O=C1NC(=O)C(=Cc2ccccc2N2CC[NH2+]CC2)S1 ZINC000084654244 135033573 /nfs/dbraw/zinc/03/35/73/135033573.db2.gz OOYZNZPKFQSWHZ-XFXZXTDPSA-N 1 0 289.360 1.420 1 0 CDAFRO O=S(=O)(c1ccc2c(c1)CC[NH2+]CC2)N1CCCCC1 ZINC000040379691 174249979 /nfs/dbraw/zinc/24/99/79/174249979.db2.gz KLHRBZTXYTYYAK-UHFFFAOYSA-N 1 0 294.420 1.549 1 0 CDAFRO COC(=O)[C@@H]1[C@@H]2C[C@H](O)[C@H](C[C@H]1c1ccc(C)cc1)[N@@H+]2C ZINC000095556365 185009754 /nfs/dbraw/zinc/00/97/54/185009754.db2.gz VSTISFQVOXBLDI-QXKUPLGCSA-N 1 0 289.375 1.705 1 0 CDAFRO CN(C)C(=O)n1nc(OCCC[NH+](C)C)c2ccccc21 ZINC000028011192 171544604 /nfs/dbraw/zinc/54/46/04/171544604.db2.gz NEOWFLMUYAIJLE-UHFFFAOYSA-N 1 0 290.367 1.897 1 0 CDAFRO Fc1ccccc1Cc1ncc2c(n1)CC[NH2+]CC2 ZINC000071341515 176130357 /nfs/dbraw/zinc/13/03/57/176130357.db2.gz OTJZRXCGFRLZJD-UHFFFAOYSA-N 1 0 257.312 1.895 1 0 CDAFRO CC(C)CN1c2nccc[n+]2C[C@@]1(O)c1ccccc1 ZINC000072120517 176319442 /nfs/dbraw/zinc/31/94/42/176319442.db2.gz WBJQCHCCNCQRFV-MRXNPFEDSA-N 1 0 270.356 1.690 1 0 CDAFRO c1c2c(cc3c1[C@@H]1O[C@@H]4CC[C@H]5[NH2+]CC[C@]35[C@@H]4O1)OCO2 ZINC000038328896 560085990 /nfs/dbraw/zinc/08/59/90/560085990.db2.gz OIVKKFMREWGHJM-YBUXEROVSA-N 1 0 287.315 1.605 1 0 biogenic,in-vitro CDAFRO CCC[N@@H+]1CCC[C@@H]1c1nc2c(cncc2C(N)=O)[nH]1 ZINC000095604222 185015092 /nfs/dbraw/zinc/01/50/92/185015092.db2.gz XMKDKZQNEUMSIL-LLVKDONJSA-N 1 0 273.340 1.604 1 0 CDAFRO CC(C)[NH2+]C[C@@H](O)COc1cccc2c1C[C@@H](O)CC2 ZINC000139095582 187905800 /nfs/dbraw/zinc/90/58/00/187905800.db2.gz RQFXAGDXNJIKJJ-UONOGXRCSA-N 1 0 279.380 1.274 1 0 CDAFRO CC[NH+]1CCN(c2nc3ccccc3n3cnnc23)CC1 ZINC000004910264 170039619 /nfs/dbraw/zinc/03/96/19/170039619.db2.gz MEJUERUZJSOSOO-UHFFFAOYSA-N 1 0 282.351 1.419 3 0 CDAFRO O=C(c1ccnc2ccccc21)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000103243576 185819057 /nfs/dbraw/zinc/81/90/57/185819057.db2.gz OTHANMHRHHHXSV-BETUJISGSA-N 1 0 281.359 1.916 1 0 CDAFRO Nc1noc(Cc2ccc3[nH]cc(CC[NH3+])c3c2)n1 ZINC000000014696 169506559 /nfs/dbraw/zinc/50/65/59/169506559.db2.gz MQYFTEBJWOVBLK-UHFFFAOYSA-N 1 0 257.297 1.225 1 0 CDAFRO CCn1nccc1-c1ccccc1NCC1=[NH+]CCN1 ZINC000013488555 170555501 /nfs/dbraw/zinc/55/55/01/170555501.db2.gz ITCCBDZCYYRNQI-UHFFFAOYSA-N 1 0 269.352 1.984 1 0 CDAFRO C[C@@H]1[NH2+]C(C)(C)CO[C@@]1(O)c1ccc(F)c(F)c1 ZINC000070672973 176000437 /nfs/dbraw/zinc/00/04/37/176000437.db2.gz LHPUYZQFWLLHPT-ISVAXAHUSA-N 1 0 257.280 1.897 1 0 CDAFRO C[C@@H]1C(=O)NC[C@H]2C[N@@H+](Cc3ccsc3)C[C@@H]21 ZINC000299842947 333187736 /nfs/dbraw/zinc/18/77/36/333187736.db2.gz KUVIQHLGJWFYJS-ZMLRMANQSA-N 1 0 250.367 1.562 1 0 CDAFRO COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CC[NH2+]2)c1 ZINC000068203257 521996416 /nfs/dbraw/zinc/99/64/16/521996416.db2.gz NMIIKXFGCKOYRV-WHOFXGATSA-N 1 0 262.353 1.962 1 0 in-vitro CDAFRO O=C1CCCN1CCC1CCN([C@@H]2CCC[NH2+]C2)CC1 ZINC000067868080 526973436 /nfs/dbraw/zinc/97/34/36/526973436.db2.gz UKBWHUVWGGVAJD-OAHLLOKOSA-N 1 0 279.428 1.463 1 0 CDAFRO O=C(c1cc(Cl)co1)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000095578552 185011379 /nfs/dbraw/zinc/01/13/79/185011379.db2.gz UBBGAHHMACAFKM-DTORHVGOSA-N 1 0 254.717 1.615 1 0 CDAFRO C[NH2+]CCCN(C)C(=O)Oc1ccc(OC)cc1 ZINC000025967085 171468645 /nfs/dbraw/zinc/46/86/45/171468645.db2.gz OEPOHBIICNYIFO-UHFFFAOYSA-N 1 0 252.314 1.735 1 0 CDAFRO C[C@H]([NH3+])C(=O)N1CCC(Nc2ccc3n[nH]cc3c2)CC1 ZINC000028891716 171580232 /nfs/dbraw/zinc/58/02/32/171580232.db2.gz FUWYDCSEHWKYSH-JTQLQIEISA-N 1 0 287.367 1.313 1 0 CDAFRO CCOCCn1c2ccccc2nc1N1CCC[NH2+]CC1 ZINC000038142542 174134282 /nfs/dbraw/zinc/13/42/82/174134282.db2.gz KCCFLPBATGOEJM-UHFFFAOYSA-N 1 0 288.395 1.873 1 0 CDAFRO C[N@@H+]1CCCN(c2nc(-c3ccncc3)cnc2N)CC1 ZINC000038265084 174138452 /nfs/dbraw/zinc/13/84/52/174138452.db2.gz PIMQFHNTBSHECK-UHFFFAOYSA-N 1 0 284.367 1.263 1 0 CDAFRO C[C@H]1C[N@H+](C)[C@H](c2ccccc2)[C@H](C)[C@]12NC(=O)NC2=O ZINC000004011733 300226526 /nfs/dbraw/zinc/22/65/26/300226526.db2.gz MMSXRWNFSXWXPU-XALPAYFRSA-N 1 0 287.363 1.524 1 0 CDAFRO C[NH+]1CCC(Nc2n[nH]c(=O)c3ccccc32)CC1 ZINC000095605853 185015225 /nfs/dbraw/zinc/01/52/25/185015225.db2.gz TZTKZWHWIGFEOE-UHFFFAOYSA-N 1 0 258.325 1.429 1 0 CDAFRO O=c1c2ccccc2[n+]([O-])cn1CCC[NH+]1CCCCC1 ZINC000103263014 185822582 /nfs/dbraw/zinc/82/25/82/185822582.db2.gz LVNWGZHDVXCJAI-UHFFFAOYSA-N 1 0 287.363 1.511 1 0 CDAFRO c1ccc2cc3c(cc2c1)OC[C@H](C1=[NH+]CCN1)O3 ZINC000006118842 170177137 /nfs/dbraw/zinc/17/71/37/170177137.db2.gz XWTRVOBIOGUFNE-CQSZACIVSA-N 1 0 254.289 1.981 1 0 CDAFRO COc1ccc(-c2nn(C)c3ncnc(N)c23)cc1O ZINC000008581956 170341907 /nfs/dbraw/zinc/34/19/07/170341907.db2.gz DINPOPQNCDTVPQ-UHFFFAOYSA-N 1 0 271.280 1.327 1 0 CDAFRO NC(=[NH2+])NCCc1cccc(I)c1 ZINC000028644905 171568513 /nfs/dbraw/zinc/56/85/13/171568513.db2.gz DRLLFGQLTHJAPN-UHFFFAOYSA-N 1 0 289.120 1.317 1 0 CDAFRO Fc1ccc(Cc2ncc3c(n2)CC[NH2+]CC3)cc1 ZINC000071334520 176126498 /nfs/dbraw/zinc/12/64/98/176126498.db2.gz OHSAUYCSHKOYKC-UHFFFAOYSA-N 1 0 257.312 1.895 1 0 CDAFRO C[C@@H]1C[C@H]2CC(=O)[C@@]3(O)CCC[N@@H+]4CCC[C@@]2(O)[C@@]43C1 ZINC000014583757 560222406 /nfs/dbraw/zinc/22/24/06/560222406.db2.gz ZIFWVZIDXAANJA-ZLTXHLNPSA-N 1 0 279.380 1.096 1 0 biogenic,in-vitro CDAFRO O=C(CCC1CC[NH2+]CC1)Nc1nnc2n1CCS2 ZINC000096933430 185133162 /nfs/dbraw/zinc/13/31/62/185133162.db2.gz XGWXRNCKMQNTJY-UHFFFAOYSA-N 1 0 281.385 1.102 1 0 CDAFRO CCN(CC)C(=O)[C@]1(c2ccc(OC)cc2)C[C@@H]1C[NH3+] ZINC000028819390 171576166 /nfs/dbraw/zinc/57/61/66/171576166.db2.gz KJZIGKRITLLFSQ-CJNGLKHVSA-N 1 0 276.380 1.780 1 0 CDAFRO CC(C)[NH2+]C[C@H](O)COc1ccc(/C=C/CO)cc1 ZINC000040465994 174274889 /nfs/dbraw/zinc/27/48/89/174274889.db2.gz UAEKZBCYSDPYFP-XGACYXMMSA-N 1 0 265.353 1.430 1 0 CDAFRO C/C(=C\c1ccccc1OC[C@H](O)C[NH2+]C(C)C)CO ZINC000040640656 174364318 /nfs/dbraw/zinc/36/43/18/174364318.db2.gz INOQXWKYSDFZSG-XETPBLJFSA-N 1 0 279.380 1.820 1 0 CDAFRO Nc1nc2c(cccc2C(=O)N[C@@H]2C[NH+]3CCC2CC3)o1 ZINC000043194040 174983641 /nfs/dbraw/zinc/98/36/41/174983641.db2.gz MNODGVITNFISIZ-LLVKDONJSA-N 1 0 286.335 1.234 1 0 CDAFRO O[C@@]1(c2ccc(Cl)cc2)C[n+]2cccnc2N1C1CC1 ZINC000072105337 176316395 /nfs/dbraw/zinc/31/63/95/176316395.db2.gz JXHPQYJNFDZNQO-OAHLLOKOSA-N 1 0 288.758 1.850 1 0 CDAFRO [NH3+][C@H]1CN(c2cc(NC3CC3)ncn2)C[C@@H]1c1ccccc1 ZINC000066079301 527417163 /nfs/dbraw/zinc/41/71/63/527417163.db2.gz XLUFMQGEYVJJTG-CABCVRRESA-N 1 0 295.390 1.982 1 0 CDAFRO C[NH2+][C@@H]1CCN(c2nc(N)nc3cc(C4CC4)ccc32)C1 ZINC000096906175 185128294 /nfs/dbraw/zinc/12/82/94/185128294.db2.gz PLSSBUTVCXDGTH-GFCCVEGCSA-N 1 0 283.379 1.888 1 0 CDAFRO CC1(C)OC(=O)c2c1ccn(CCC[NH+]1CCCC1)c2=O ZINC000084710112 178918692 /nfs/dbraw/zinc/91/86/92/178918692.db2.gz LANKMIIGJRJAKU-UHFFFAOYSA-N 1 0 290.363 1.740 1 0 CDAFRO C[C@H]1CN(c2cccc(C(=O)c3cccnc3N)n2)CC[NH2+]1 ZINC000084758347 135034915 /nfs/dbraw/zinc/03/49/15/135034915.db2.gz CDLLYTDVUFEPCD-NSHDSACASA-N 1 0 297.362 1.088 1 0 CDAFRO Cc1ccc(C2=NC3(CC[NH2+]CC3)NC2=O)cc1C ZINC000006808442 170245781 /nfs/dbraw/zinc/24/57/81/170245781.db2.gz KYEKMSKLQUJHLS-UHFFFAOYSA-N 1 0 257.337 1.302 1 0 CDAFRO C[NH2+][C@@H]1CCN(c2cc(N)nc(NCc3ccccc3)n2)C1 ZINC000071342065 176130516 /nfs/dbraw/zinc/13/05/16/176130516.db2.gz XGDRAPPPENHYNV-CYBMUJFWSA-N 1 0 298.394 1.469 1 0 CDAFRO C[NH2+][C@@H]1CCN(c2ccc(-c3ccccc3)nn2)C1 ZINC000045337608 175360995 /nfs/dbraw/zinc/36/09/95/175360995.db2.gz KGOGXTQRTDJIHQ-CYBMUJFWSA-N 1 0 254.337 1.942 1 0 CDAFRO COc1ccc2c3c1O[C@H]1[C@H](O)CC=C4[C@@H](C2)[N@H+](C)CC[C@@]341 ZINC000001667297 333026153 /nfs/dbraw/zinc/02/61/53/333026153.db2.gz NNDKZTBFZTWKLA-OSLDLMBLSA-N 1 0 299.370 1.645 1 0 endogenous,in-man CDAFRO CCCCCC[C@@H]([C@@H](C)O)N1N=C[C@@H]2C(=[NH2+])NC=N[C@@H]21 ZINC000169350313 581093425 /nfs/dbraw/zinc/09/34/25/581093425.db2.gz TXVSIVULIGEQQT-NRWUCQMLSA-N 1 0 279.388 1.349 1 0 CDAFRO CCOC(=O)[C@@H](CCCCC[NH3+])CSC(C)=O ZINC000095552197 185007999 /nfs/dbraw/zinc/00/79/99/185007999.db2.gz FHCMTCNRCACFAB-NSHDSACASA-N 1 0 261.387 1.965 1 0 CDAFRO O=C(CN1CC[N@@H+]2CCC[C@@H]2C1)NC1CCCCC1 ZINC000023249643 370570672 /nfs/dbraw/zinc/57/06/72/370570672.db2.gz SVDDGLLNLDJPMR-CQSZACIVSA-N 1 0 265.401 1.215 1 0 CDAFRO CN1C[C@H](CCC[NH3+])Oc2ncccc2C1=S ZINC000026268594 171477497 /nfs/dbraw/zinc/47/74/97/171477497.db2.gz ITUNNRRXOXDPEW-VIFPVBQESA-N 1 0 251.355 1.189 1 0 CDAFRO OCCCC[C@H]1[NH2+]C[C@@H]2CCCN3CCC[C@H]1[C@H]23 ZINC000072113203 176317516 /nfs/dbraw/zinc/31/75/16/176317516.db2.gz WFLQENPHTVNLGT-YJNKXOJESA-N 1 0 252.402 1.611 1 0 CDAFRO C[NH+](C)[C@@H]1COC2(C1)CCN(C(=O)c1cccnc1)CC2 ZINC000096093161 185096508 /nfs/dbraw/zinc/09/65/08/185096508.db2.gz DEQXRAKWHHWTLG-AWEZNQCLSA-N 1 0 289.379 1.407 1 0 CDAFRO CCc1ccc2c(c1)nc(N)nc2N1CC([NH2+]C)C1 ZINC000096906173 185128097 /nfs/dbraw/zinc/12/80/97/185128097.db2.gz QTVJIGDYLBRSJM-UHFFFAOYSA-N 1 0 257.341 1.182 1 0 CDAFRO CC(C)[NH2+]C[C@@H](O)COc1ccc2c(c1)CCCNC2=O ZINC000169324588 188658644 /nfs/dbraw/zinc/65/86/44/188658644.db2.gz NHRODMGFZSGUAU-CYBMUJFWSA-N 1 0 292.379 1.100 1 0 CDAFRO [NH3+]CCCCNC(=O)C[C@@H]1CC(c2ccc(O)cc2)=NO1 ZINC000040762701 174397163 /nfs/dbraw/zinc/39/71/63/174397163.db2.gz DXZLYCSOKUOUTP-ZDUSSCGKSA-N 1 0 291.351 1.130 1 0 CDAFRO COc1nc(-n2ccc(=[NH2+])cc2)nc2ccccc21 ZINC000045191954 175326813 /nfs/dbraw/zinc/32/68/13/175326813.db2.gz PWWIYNRRTMDCKJ-UHFFFAOYSA-N 1 0 252.277 1.909 1 0 CDAFRO CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)CC[C@@H]3C[N@H+](C)[C@H]2[C@@]31C ZINC000095912016 560057551 /nfs/dbraw/zinc/05/75/51/560057551.db2.gz QSNCUGULHPBRGR-FYPZSMAZSA-N 1 0 279.380 1.275 1 0 biogenic,in-vitro CDAFRO CCOC(=O)C1CCN(c2nc(NC)cc(C)[nH+]2)CC1 ZINC000074934143 390662330 /nfs/dbraw/zinc/66/23/30/390662330.db2.gz CHPPPPCFLLXFPC-UHFFFAOYSA-N 1 0 278.356 1.606 2 0 CDAFRO Cn1cc(NC(=O)NCC[NH+](C)C)c2ccccc2c1=O ZINC000006931937 170256329 /nfs/dbraw/zinc/25/63/29/170256329.db2.gz ILXBTYPFGMUHSC-UHFFFAOYSA-N 1 0 288.351 1.222 1 0 CDAFRO COC(=O)[C@H](C[NH+](C)C)c1c[nH]c2ccc(OC)cc21 ZINC000027856444 171534361 /nfs/dbraw/zinc/53/43/61/171534361.db2.gz WWFWQJBQZRLPGD-CYBMUJFWSA-N 1 0 276.336 1.995 1 0 CDAFRO CCOC[C@H]1C[NH2+]CCN1c1ccc2n[nH]cc2c1 ZINC000053295348 520183942 /nfs/dbraw/zinc/18/39/42/520183942.db2.gz JFCGNEFWNWVNQD-CYBMUJFWSA-N 1 0 260.341 1.378 1 0 CDAFRO COC(=O)[C@@H]1[C@@H]2C[C@@H](O)[C@H](C[C@H]1c1ccc(C)cc1)[N@@H+]2C ZINC000095556364 185009593 /nfs/dbraw/zinc/00/95/93/185009593.db2.gz VSTISFQVOXBLDI-GVRJEKJASA-N 1 0 289.375 1.705 1 0 CDAFRO O=C(c1occc1Br)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000095579327 185011301 /nfs/dbraw/zinc/01/13/01/185011301.db2.gz MTYYINDDZCLHDE-DTORHVGOSA-N 1 0 299.168 1.724 1 0 CDAFRO Nc1ncccc1C(=O)c1cccc(N2CCC([NH3+])CC2)n1 ZINC000084758126 135034996 /nfs/dbraw/zinc/03/49/96/135034996.db2.gz NEUKMVMLOIVTIO-UHFFFAOYSA-N 1 0 297.362 1.217 1 0 CDAFRO CC[NH2+]Cc1cc2cc(S(N)(=O)=O)oc2s1 ZINC000001889950 169762291 /nfs/dbraw/zinc/76/22/91/169762291.db2.gz QFENMVVNIJTSNC-UHFFFAOYSA-N 1 0 260.340 1.251 1 0 CDAFRO c1cncc(-c2cncc(N3CCC[NH2+]CC3)c2)c1 ZINC000013703941 170580391 /nfs/dbraw/zinc/58/03/91/170580391.db2.gz LZVFGIRZLQUNPB-UHFFFAOYSA-N 1 0 254.337 1.943 1 0 CDAFRO C[C@@]1(c2nc3c(cccc3C(N)=O)[nH]2)CCC[NH2+]CC1 ZINC000040429591 174259302 /nfs/dbraw/zinc/25/93/02/174259302.db2.gz IGALKCLCCJJLOJ-OAHLLOKOSA-N 1 0 272.352 1.693 1 0 CDAFRO CCCCCC[C@H]([C@@H](C)O)N1N=C[C@H]2C(=[NH2+])NC=N[C@@H]21 ZINC000049933352 581093443 /nfs/dbraw/zinc/09/34/43/581093443.db2.gz TXVSIVULIGEQQT-GFQSEFKGSA-N 1 0 279.388 1.349 1 0 CDAFRO N[C@@H](CC[NH2+]CC1CCCCC1)C(=O)N1CCCCC1 ZINC000096901608 185126544 /nfs/dbraw/zinc/12/65/44/185126544.db2.gz YGLZXZBTFHLHEI-HNNXBMFYSA-N 1 0 281.444 1.886 1 0 CDAFRO O=C(c1coc(C(F)F)c1)N1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000169711245 393408368 /nfs/dbraw/zinc/40/83/68/393408368.db2.gz IGABVYMPEANWLM-DTORHVGOSA-N 1 0 256.252 1.509 1 0 CDAFRO [NH3+]Cc1cn(-c2ccc(OC(F)(F)F)cc2)nn1 ZINC000081142521 342449969 /nfs/dbraw/zinc/44/99/69/342449969.db2.gz AHOLSWRHVVBSBW-UHFFFAOYSA-N 1 0 258.203 1.625 2 0 CDAFRO C[C@](O)(C(=O)O[C@@H]1C[NH+]2CCC1CC2)c1ccccc1 ZINC000006032009 170170057 /nfs/dbraw/zinc/17/00/57/170170057.db2.gz JOWTXKLQSINMKI-GDBMZVCRSA-N 1 0 275.348 1.532 1 0 CDAFRO CN(C)C(=S)c1cccnc1OCCC[NH+](C)C ZINC000026272118 171477730 /nfs/dbraw/zinc/47/77/30/171477730.db2.gz BFIQRDDEHQJNGE-UHFFFAOYSA-N 1 0 267.398 1.649 1 0 CDAFRO C[C@@H]1[NH+]=C(N[C@@H]2CCCCN(C)C2=O)Nc2ccccc21 ZINC000029130918 171587846 /nfs/dbraw/zinc/58/78/46/171587846.db2.gz CJPGCACCPJLCFS-SMDDNHRTSA-N 1 0 286.379 1.939 1 0 CDAFRO CCc1nnn(C23C[C@@H]4C[C@@H](CC([C@@H](C)[NH3+])(C4)C2)C3)n1 ZINC000045392336 175375408 /nfs/dbraw/zinc/37/54/08/175375408.db2.gz QWYODWQPPWPHMD-YGJURIOFSA-N 1 0 275.400 1.878 1 0 CDAFRO C[C@H]1C[C@H]2CC(=O)[C@@H]3CCC[N@@H+]4CCC[C@@]2(O)[C@]34C1 ZINC000085511745 560073720 /nfs/dbraw/zinc/07/37/20/560073720.db2.gz DBMXKPOCXQNWOQ-IICXDKKESA-N 1 0 263.381 1.981 1 0 biogenic,in-vitro CDAFRO O=C(c1cc(Br)co1)N1C[C@@H]2C[NH2+]C[C@H]2C1 ZINC000095578163 185011184 /nfs/dbraw/zinc/01/11/84/185011184.db2.gz NMIYWOZAHQVTIW-YUMQZZPRSA-N 1 0 285.141 1.334 1 0 CDAFRO CC(=O)Nc1nc(Cc2ccc(NC(N)=[NH2+])cc2)cs1 ZINC000095583636 185012726 /nfs/dbraw/zinc/01/27/26/185012726.db2.gz FXIKQAMLFCOZHY-UHFFFAOYSA-N 1 0 289.364 1.998 1 0 CDAFRO [NH3+]C[C@@H]1CN(c2ncnc3[nH]c4ccccc4c32)CCO1 ZINC000043202380 363950941 /nfs/dbraw/zinc/95/09/41/363950941.db2.gz YHCVVHVXQWXBAU-SNVBAGLBSA-N 1 0 283.335 1.275 1 0 CDAFRO Clc1cc(N2CCN(c3cc[nH+]cc3)CC2)ncn1 ZINC000084672004 135034319 /nfs/dbraw/zinc/03/43/19/135034319.db2.gz LBAAIICAQVXPEU-UHFFFAOYSA-N 1 0 275.743 1.852 1 0 CDAFRO CCn1nc(-c2ccc(OC)c(O)c2)c2c1ncnc2N ZINC000008581957 170341708 /nfs/dbraw/zinc/34/17/08/170341708.db2.gz QOYOSSAKTDDRJV-UHFFFAOYSA-N 1 0 285.307 1.810 1 0 CDAFRO C[C@@H](C[NH+](C)C)[C@H]1CN(C)C(=S)c2cccnc2O1 ZINC000026275129 171477995 /nfs/dbraw/zinc/47/79/95/171477995.db2.gz DCLVORNKPGANDX-CMPLNLGQSA-N 1 0 279.409 1.648 1 0 CDAFRO Cc1nn(C)c2c1C(c1cccc(O)c1)=[NH+]CCN2 ZINC000028096889 171547408 /nfs/dbraw/zinc/54/74/08/171547408.db2.gz OQJCQMMRIFWNGE-UHFFFAOYSA-N 1 0 256.309 1.697 1 0 CDAFRO COCc1c2c(c(C[C@@H](C)[NH3+])c3c1OCC3)OCC2 ZINC000028821718 171576587 /nfs/dbraw/zinc/57/65/87/171576587.db2.gz VDHZRXVDGRXINI-SECBINFHSA-N 1 0 263.337 1.593 1 0 CDAFRO COc1ccc2c3c1O[C@@H]1[C@@H](O)CC=C4[C@@H](C2)[N@H+](C)CC[C@@]341 ZINC000230067236 260028786 /nfs/dbraw/zinc/02/87/86/260028786.db2.gz NNDKZTBFZTWKLA-OBQMCUGOSA-N 1 0 299.370 1.645 1 0 endogenous,in-man CDAFRO CCCCCC[C@@H]([C@H](C)O)N1N=C[C@H]2C(=[NH2+])NC=N[C@@H]21 ZINC000049933353 581093490 /nfs/dbraw/zinc/09/34/90/581093490.db2.gz TXVSIVULIGEQQT-ZJQBRPOHSA-N 1 0 279.388 1.349 1 0 CDAFRO CC(C)[NH2+]C[C@H](O)COc1cccc2c1C[C@H](O)CC2 ZINC000139095253 187906112 /nfs/dbraw/zinc/90/61/12/187906112.db2.gz RQFXAGDXNJIKJJ-KGLIPLIRSA-N 1 0 279.380 1.274 1 0 CDAFRO O=C1c2cc(C(F)(F)F)ccc2C[C@@H]2C[NH2+]CCN12 ZINC000038331495 174139758 /nfs/dbraw/zinc/13/97/58/174139758.db2.gz KGYOIHNXJRJXJD-SNVBAGLBSA-N 1 0 270.254 1.676 1 0 CDAFRO N=C1NC(=[NH2+])N[C@@H](c2ccccc2)N1OCc1ccccc1 ZINC000045187805 175326077 /nfs/dbraw/zinc/32/60/77/175326077.db2.gz DSFSUTYVYRIEKQ-CQSZACIVSA-N 1 0 295.346 1.762 1 0 CDAFRO C[C@@H]1C[C@H]2CC(=O)[C@H]3CCC[N@@H+]4CC[C@H](O)[C@H]2[C@]34C1 ZINC000034827749 560086866 /nfs/dbraw/zinc/08/68/66/560086866.db2.gz QPVQGYVJKIXZFG-GMCZJSKOSA-N 1 0 263.381 1.837 1 0 biogenic,in-vitro CDAFRO Nc1nc(Cc2ccccc2)nc2c1CC[NH2+]CC2 ZINC000169351326 188660937 /nfs/dbraw/zinc/66/09/37/188660937.db2.gz AKAGBZJKYPRLQD-UHFFFAOYSA-N 1 0 254.337 1.338 1 0 CDAFRO CCN1C[C@H](CC[NH+](C)C)N(C)c2ccccc2C1=O ZINC000026283429 171478192 /nfs/dbraw/zinc/47/81/92/171478192.db2.gz JASGUCNLBSPNGI-ZDUSSCGKSA-N 1 0 275.396 1.919 1 0 CDAFRO CCN1N=[N+](C23CC4CC(CC(C4)C2)C3)N[C@H]1O ZINC000045374571 175365517 /nfs/dbraw/zinc/36/55/17/175365517.db2.gz GQQBCZQTNWJYJN-CRIDGIJHSA-N 1 0 251.354 1.451 1 0 CDAFRO c1cncc(COC[C@H]2CCC[C@]23C[NH2+]CCO3)c1 ZINC000299842243 333187962 /nfs/dbraw/zinc/18/79/62/333187962.db2.gz DTDNPXVGIAMAKW-CABCVRRESA-N 1 0 262.353 1.757 1 0 CDAFRO C[C@H]1CCc2c(nc3ncnn3c2NCC[NH+](C)C)C1 ZINC000005000457 170052614 /nfs/dbraw/zinc/05/26/14/170052614.db2.gz CVDUUEWOYKMZLY-JTQLQIEISA-N 1 0 274.372 1.223 3 0 CDAFRO C[NH2+][C@H]1CCN(c2ccc(-c3ccccc3)nn2)C1 ZINC000045337610 175360566 /nfs/dbraw/zinc/36/05/66/175360566.db2.gz KGOGXTQRTDJIHQ-ZDUSSCGKSA-N 1 0 254.337 1.942 1 0 CDAFRO COC[C@@H]([NH3+])C(=O)NCc1ccc(-c2ccccc2)cc1 ZINC000072114488 176318091 /nfs/dbraw/zinc/31/80/91/176318091.db2.gz NOLJETVAMTWOFQ-MRXNPFEDSA-N 1 0 284.359 1.944 1 0 CDAFRO CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@]1(O)CC[C@H]3C[N@H+](C)[C@H]2[C@]31C ZINC000085493081 560075020 /nfs/dbraw/zinc/07/50/20/560075020.db2.gz QSNCUGULHPBRGR-RRYLXXESSA-N 1 0 279.380 1.275 1 0 biogenic,in-vitro CDAFRO CC(C)(c1nc2c(cccc2C(N)=O)[nH]1)[NH+]1CCCC1 ZINC000040933175 581094988 /nfs/dbraw/zinc/09/49/88/581094988.db2.gz MVQMCGAJDMVGJP-UHFFFAOYSA-N 1 0 272.352 1.993 1 0 CDAFRO C[N@@H+]1CC[C@@H]2[C@@H]1CCN2Cc1ccc2c(c1)OCO2 ZINC000096088898 185093719 /nfs/dbraw/zinc/09/37/19/185093719.db2.gz IPUQRWVSWDBEDF-QWHCGFSZSA-N 1 0 260.337 1.694 1 0 CDAFRO CCN(CC)C(=O)[C@]1(c2ccc(F)cc2)C[C@@H]1C[NH3+] ZINC000005649650 170124098 /nfs/dbraw/zinc/12/40/98/170124098.db2.gz AUHFIEQNBBLZGE-DOMZBBRYSA-N 1 0 264.344 1.911 1 0 CDAFRO Nc1nccc(-c2ccccc2NCC2=[NH+]CCN2)n1 ZINC000013438399 170550132 /nfs/dbraw/zinc/55/01/32/170550132.db2.gz OAHLECZZVVVHND-UHFFFAOYSA-N 1 0 268.324 1.139 1 0 CDAFRO CCCCN1C(=O)CS[C@H]1C1=CCC[N@H+](C)C1 ZINC000045320298 175359004 /nfs/dbraw/zinc/35/90/04/175359004.db2.gz FAXDBBDSLCEOCJ-ZDUSSCGKSA-N 1 0 254.399 1.950 1 0 CDAFRO CCN1N=[N+](C23CC4CC(CC(C4)C2)C3)N[C@@H]1O ZINC000045374575 175365875 /nfs/dbraw/zinc/36/58/75/175365875.db2.gz GQQBCZQTNWJYJN-RFMXUXEOSA-N 1 0 251.354 1.451 1 0 CDAFRO C[N+]1=C[C@H]2C(=O)N(C)C(=O)N(CC3CCCCC3)[C@@H]2N1 ZINC000071340697 176130197 /nfs/dbraw/zinc/13/01/97/176130197.db2.gz JBBSXSVIZNUFJA-NEPJUHHUSA-N 1 0 279.364 1.511 1 0 CDAFRO C[N@@H+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5 ZINC000002041330 560186310 /nfs/dbraw/zinc/18/63/10/560186310.db2.gz BQJCRHHNABKAKU-SKRAFVOUSA-N 1 0 285.343 1.198 1 0 biogenic,in-vitro CDAFRO C[NH2+]C1CN(c2nc(N)nc3cc(C(C)C)cnc32)C1 ZINC000096906178 185128082 /nfs/dbraw/zinc/12/80/82/185128082.db2.gz FZFMJBHAXOKONN-UHFFFAOYSA-N 1 0 272.356 1.138 1 0 CDAFRO COc1ccc2sc3c(c2c1)NC[C@@H](C[NH3+])NC3=O ZINC000039258537 174167682 /nfs/dbraw/zinc/16/76/82/174167682.db2.gz TXYKBKYDFZQOCB-SSDOTTSWSA-N 1 0 277.349 1.393 1 0 in-vivo CDAFRO CSc1nc2c(c(N)n1)[N+](=O)C(c1ccccc1)C2=O ZINC000045348257 175361644 /nfs/dbraw/zinc/36/16/44/175361644.db2.gz XPXUWGGLPFJNGN-UHFFFAOYSA-N 1 0 286.316 1.608 1 0 CDAFRO Cn1c(-c2ccccc2)c[n+]2cc(C(N)=O)ccc12 ZINC000049110437 525398287 /nfs/dbraw/zinc/39/82/87/525398287.db2.gz ITNOFEOARUBFAI-UHFFFAOYSA-O 1 0 252.297 1.530 1 0 CDAFRO C[C@@H]1C[C@@H]2C[C@H]3CCCC(=O)N3[C@H]3CC[C@H](O)[C@@H](C1)[N@H+]23 ZINC000085511718 560073806 /nfs/dbraw/zinc/07/38/06/560073806.db2.gz IPJWEZOVCXECOG-MBIARJLFSA-N 1 0 278.396 1.721 1 0 biogenic,in-vitro CDAFRO O=c1[nH]nc(NCC[NH+]2CCCCC2)c2ccccc21 ZINC000095605335 185014951 /nfs/dbraw/zinc/01/49/51/185014951.db2.gz OGZFZPWPHLDWHQ-UHFFFAOYSA-N 1 0 272.352 1.821 1 0 CDAFRO O=C(OC12CC[NH+](CC1)CC2)n1c(=O)[nH]c2ccccc21 ZINC000026250794 171476036 /nfs/dbraw/zinc/47/60/36/171476036.db2.gz SHBDMRHXDUTWKP-UHFFFAOYSA-N 1 0 287.319 1.553 1 0 CDAFRO COc1ccc([C@H](C)[C@H]2[NH2+]C[C@H](O)[C@H]2OC(C)=O)cc1 ZINC000027525005 171519323 /nfs/dbraw/zinc/51/93/23/171519323.db2.gz LSCGNFBTLIMJJN-ISGRIPCHSA-N 1 0 279.336 1.063 1 0 CDAFRO CON=c1nc[nH]c2c1[n+](Cc1ccccc1)cn2C ZINC000028816410 171576065 /nfs/dbraw/zinc/57/60/65/171576065.db2.gz YVUQRNPYRRQHDT-UHFFFAOYSA-N 1 0 270.316 1.277 1 0 CDAFRO [NH3+][C@H]1CCc2cccc(Br)c2CC1=O ZINC000072105985 176316561 /nfs/dbraw/zinc/31/65/61/176316561.db2.gz GUQMHFFUWDCMEC-JTQLQIEISA-N 1 0 254.127 1.834 1 0 CDAFRO CC(=O)c1c(NNc2nc(C)cc(C)[nH+]2)cc(C)oc1=O ZINC000073258730 176463387 /nfs/dbraw/zinc/46/33/87/176463387.db2.gz CUKQJGNVJHCQRU-UHFFFAOYSA-N 1 0 288.307 1.997 1 0 CDAFRO CC(=O)c1cc([NH+]=c2cc(C)n(C)c(N)n2)cc(C(C)=O)c1 ZINC000100221857 185709036 /nfs/dbraw/zinc/70/90/36/185709036.db2.gz ZXIPHGZDAXPXBX-UHFFFAOYSA-N 1 0 298.346 1.948 1 0 CDAFRO Oc1c2nc3ccccc3c-2ncn1CCN1CC[NH2+]CC1 ZINC000101906300 185762572 /nfs/dbraw/zinc/76/25/72/185762572.db2.gz BAZPQACJEZCTOB-UHFFFAOYSA-N 1 0 297.362 1.147 1 0 CDAFRO Cc1nc(-c2cccnc2)nc(NCC[NH3+])c1Cl ZINC000002557737 169808201 /nfs/dbraw/zinc/80/82/01/169808201.db2.gz SOOWFYPSTMSGKM-UHFFFAOYSA-N 1 0 263.732 1.871 1 0 CDAFRO CC(=O)NN1CC[NH+](CCc2c[nH]c3ccccc23)CC1 ZINC000039219491 174166262 /nfs/dbraw/zinc/16/62/62/174166262.db2.gz LEGOPLMIKRHQRZ-UHFFFAOYSA-N 1 0 286.379 1.379 1 0 CDAFRO COCC[NH+](CCOC)Cc1cc(=O)oc2ccccc12 ZINC000072122029 176319924 /nfs/dbraw/zinc/31/99/24/176319924.db2.gz DFBSSQGRFRNLAL-UHFFFAOYSA-N 1 0 291.347 1.888 3 0 CDAFRO Cc1cccc(-[n+]2c(C)cc(C)c3c(=O)[nH]c(=O)[nH]c32)c1 ZINC000003182592 274788739 /nfs/dbraw/zinc/78/87/39/274788739.db2.gz MTLKSIVRUJLRCF-UHFFFAOYSA-O 1 0 282.323 1.418 3 0 CDAFRO C[NH+](C)Cc1ccc2c(c1)CNC(=O)c1cccn1-2 ZINC000043020108 581099378 /nfs/dbraw/zinc/09/93/78/581099378.db2.gz BJLWOLJWHSDWAY-UHFFFAOYSA-N 1 0 255.321 1.782 1 0 CDAFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@H]2CC[C@@H](O)[C@@H]3O5 ZINC000095570043 185010758 /nfs/dbraw/zinc/01/07/58/185010758.db2.gz IJVCSMSMFSCRME-NVBHZXBHSA-N 1 0 287.359 1.422 1 0 CDAFRO O=C1c2cccc(C(F)(F)F)c2C[C@@H]2C[NH2+]CCN12 ZINC000096908049 185128235 /nfs/dbraw/zinc/12/82/35/185128235.db2.gz PLJFUGNGNHCXCL-MRVPVSSYSA-N 1 0 270.254 1.676 1 0 CDAFRO COc1ccc2c3c1cccc3C(=O)N(CC[NH3+])C2=O ZINC000096928012 185131973 /nfs/dbraw/zinc/13/19/73/185131973.db2.gz WTJWXOVKBCITCR-UHFFFAOYSA-N 1 0 270.288 1.403 1 0 CDAFRO O[C@@H]1CCC[C@@H]2[NH2+]C[C@@H](c3ccc4c(c3)OCO4)[C@@H]21 ZINC000005924644 170155955 /nfs/dbraw/zinc/15/59/55/170155955.db2.gz VKBMOHGLPISVFQ-OHTBPHCPSA-N 1 0 261.321 1.632 1 0 CDAFRO COc1cccc2nc3c(O)n(CC[NH+](C)C)cnc-3c21 ZINC000008666382 170344851 /nfs/dbraw/zinc/34/48/51/170344851.db2.gz QBIRRXOMWZEPQM-UHFFFAOYSA-N 1 0 286.335 1.812 1 0 CDAFRO C[NH2+][C@@H]1CC[C@]2(C)C[C@@]1(CO)Cc1ccc(O)cc12 ZINC000029566317 171604612 /nfs/dbraw/zinc/60/46/12/171604612.db2.gz HBHHFUIZPMLGCC-BZUAXINKSA-N 1 0 261.365 1.957 1 0 CDAFRO O=c1cc2c(nn1Cc1ccccc1Cl)CC[NH2+]CC2 ZINC000045320393 175358938 /nfs/dbraw/zinc/35/89/38/175358938.db2.gz ZVRJCNOTAYKIPW-UHFFFAOYSA-N 1 0 289.766 1.633 1 0 CDAFRO C[C@@H]1C[C@@H]2C3=CCC[N@H+]4CCC[C@H]([C@H](O)[C@H]2O)[C@@]34C1 ZINC000095913340 297312045 /nfs/dbraw/zinc/31/20/45/297312045.db2.gz PGFDCVXTDHLBKG-AJVCXXKOSA-N 1 0 263.381 1.549 1 0 biogenic,in-vitro CDAFRO C[C@H]1C[C@]23C4=CCC[N@H+]2CCC[C@@H]3[C@H](O)C[C@@H]4[C@@H]1O ZINC000095913395 560056737 /nfs/dbraw/zinc/05/67/37/560056737.db2.gz PXIJNOBGBVEBHU-MTBPCUBESA-N 1 0 263.381 1.549 1 0 biogenic,in-vitro CDAFRO C[NH+]1CCC(Nc2cc(-c3ccccc3)c(=O)[nH]n2)CC1 ZINC000095605005 185015022 /nfs/dbraw/zinc/01/50/22/185015022.db2.gz JDBJGXAPKLXWIP-UHFFFAOYSA-N 1 0 284.363 1.943 1 0 CDAFRO COc1ccc(C[C@@H]2CCc3[nH+]c(N)nc(N)c3C2)cc1 ZINC000005889161 170150767 /nfs/dbraw/zinc/15/07/67/170150767.db2.gz CUVTYUQTCAPKGY-NSHDSACASA-N 1 0 284.363 1.997 1 0 CDAFRO CC(=O)[C@H](CCCC[NH3+])NS(=O)(=O)c1ccc(C)cc1 ZINC000015280223 560230095 /nfs/dbraw/zinc/23/00/95/560230095.db2.gz KARUWQQASOADOA-AWEZNQCLSA-N 1 0 298.408 1.360 1 0 in-vitro CDAFRO O=c1[nH]nc(CCCC[NH+]2CCOCC2)c2ccccc12 ZINC000028525358 581101264 /nfs/dbraw/zinc/10/12/64/581101264.db2.gz BMGFFXOJQJDSQN-UHFFFAOYSA-N 1 0 287.363 1.578 1 0 in-vivo CDAFRO Cc1nc(NCc2csc(N(C)C)n2)cc(N)[nH+]1 ZINC000091664242 180221225 /nfs/dbraw/zinc/22/12/25/180221225.db2.gz UJAFXTRXMYHTAE-UHFFFAOYSA-N 1 0 264.358 1.502 1 0 CDAFRO Cc1nn(C)c2nc3ncncc3c(NCCC[NH+](C)C)c12 ZINC000169329075 188659025 /nfs/dbraw/zinc/65/90/25/188659025.db2.gz YZRXTUJSUVQLFE-UHFFFAOYSA-N 1 0 299.382 1.584 1 0 CDAFRO CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH2+][C@@H]1N2C ZINC000003781559 169911903 /nfs/dbraw/zinc/91/19/03/169911903.db2.gz DWMBEPKCENULIA-OCCSQVGLSA-N 1 0 261.325 1.432 1 0 CDAFRO C1=C([C@]2(C3=[NH+]CCN3)COc3ccccc3O2)CC1 ZINC000026001981 171470385 /nfs/dbraw/zinc/47/03/85/171470385.db2.gz DCAUMVOSTKPDBU-HNNXBMFYSA-N 1 0 256.305 1.919 1 0 CDAFRO CC(C)NC(=O)c1ccccc1NCC1=[NH+]CCN1 ZINC000026724833 171496551 /nfs/dbraw/zinc/49/65/51/171496551.db2.gz ZTVXUJSEZMDLLE-UHFFFAOYSA-N 1 0 260.341 1.238 1 0 CDAFRO O=S1(=O)C[C@H]([NH+]2CCCC2)CN1CCc1ccccc1 ZINC000072139935 176322541 /nfs/dbraw/zinc/32/25/41/176322541.db2.gz MDUUQXIIZRPWNA-OAHLLOKOSA-N 1 0 294.420 1.339 3 0 CDAFRO C[C@H](CCOc1nc(Br)cn1C)[NH+](C)C ZINC000095593493 185013504 /nfs/dbraw/zinc/01/35/04/185013504.db2.gz BLXVYQSFONFXJI-MRVPVSSYSA-N 1 0 276.178 1.902 1 0 CDAFRO CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1C[C@H](O)CC2 ZINC000169319441 188657743 /nfs/dbraw/zinc/65/77/43/188657743.db2.gz SPYIJPWUNJAZDZ-ZIAGYGMSSA-N 1 0 293.407 1.664 1 0 CDAFRO COc1cccc([C@@H](C2COCOC2)[NH+](C)C)c1 ZINC000039215596 174166339 /nfs/dbraw/zinc/16/63/39/174166339.db2.gz DVSKMQINIZJPPH-AWEZNQCLSA-N 1 0 251.326 1.918 1 0 CDAFRO CC1(C)N(O)c2ccc(C=Cc3ccccc3)cc2[N+]1=O ZINC000040564555 174336951 /nfs/dbraw/zinc/33/69/51/174336951.db2.gz VKHNEXNSRABEEL-CMDGGOBGSA-N 1 0 280.327 1.585 1 0 CDAFRO C[NH+](C)C[C@H](O)[C@](O)(c1ccccc1)c1ccc(F)cc1 ZINC000045201133 175327237 /nfs/dbraw/zinc/32/72/37/175327237.db2.gz KMNSYWQLMRMIDF-IRXDYDNUSA-N 1 0 289.350 1.984 1 0 CDAFRO c1ccc(CCc2ncc3c(n2)CC[NH2+]CC3)cc1 ZINC000071340750 176130631 /nfs/dbraw/zinc/13/06/31/176130631.db2.gz JLTBMCJFVPUFML-UHFFFAOYSA-N 1 0 253.349 1.950 1 0 CDAFRO CC1(C)C(=O)N(CC[n+]2ccccc2)C(=O)N1Cl ZINC000071359439 176138107 /nfs/dbraw/zinc/13/81/07/176138107.db2.gz OEFQUFQMWKYLDD-UHFFFAOYSA-N 1 0 268.724 1.171 1 0 CDAFRO [NH3+]CCCCC(NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000069487681 574416137 /nfs/dbraw/zinc/41/61/37/574416137.db2.gz ASIOWJYFSWPSKC-GFCCVEGCSA-N 1 0 293.367 1.087 1 0 endogenous,in-vitro CDAFRO CC[NH+](CC)CC(=O)NCc1cc(-c2ccco2)no1 ZINC000095554206 185008727 /nfs/dbraw/zinc/00/87/27/185008727.db2.gz DWVHCJPPRXMLGT-UHFFFAOYSA-N 1 0 277.324 1.893 1 0 CDAFRO C[C@H]([NH2+]C1CC1)[C@H](O)c1cccc(NS(C)(=O)=O)c1 ZINC000095754032 185026693 /nfs/dbraw/zinc/02/66/93/185026693.db2.gz NZUAFPKVZGSSSQ-ZANVPECISA-N 1 0 284.381 1.232 1 0 CDAFRO Brc1ccc(N2C[C@H]3C[NH2+]C[C@H]3C2)cn1 ZINC000003954829 169926154 /nfs/dbraw/zinc/92/61/54/169926154.db2.gz HQVCWFIJFDEYEB-DTORHVGOSA-N 1 0 268.158 1.500 1 0 CDAFRO COc1ccc2c(c1)[C@@]1(C)CC[N@@H+](C)[C@@H](C2)[C@@]1(C)O ZINC000006067615 170173796 /nfs/dbraw/zinc/17/37/96/170173796.db2.gz PIBMSFLYCRQQOC-ARFHVFGLSA-N 1 0 261.365 1.964 1 0 CDAFRO C[C@@H](C[NH+](C)C)[C@@H]1CN(C)C(=S)c2cccnc2O1 ZINC000026275115 171477974 /nfs/dbraw/zinc/47/79/74/171477974.db2.gz DCLVORNKPGANDX-JQWIXIFHSA-N 1 0 279.409 1.648 1 0 CDAFRO O=c1cccc([C@@H]2C[C@H](CO)[C@H]3CCCC[N@H+]3C2)[nH]1 ZINC000105363354 186053348 /nfs/dbraw/zinc/05/33/48/186053348.db2.gz JAUFYQKXSPWZRV-YRGRVCCFSA-N 1 0 262.353 1.738 1 0 CDAFRO C[NH2+]C[C@H](O)c1cccc(OC(=O)C(C)(C)C)c1 ZINC000005351265 170088694 /nfs/dbraw/zinc/08/86/94/170088694.db2.gz DQCAWJLMFJKICG-LBPRGKRZSA-N 1 0 251.326 1.891 1 0 in-man CDAFRO CC[C@H](C)[C@](O)(C(=O)OCC1=CC[N@@H+]2CCC[C@H]12)[C@@H](C)O ZINC000005925360 170156129 /nfs/dbraw/zinc/15/61/29/170156129.db2.gz WNDKUMUAOQFAGL-KLZCAUPSSA-N 1 0 297.395 1.092 1 0 CDAFRO C[NH+](C)CCCOc1no[n+]([O-])c1-c1ccccc1 ZINC000027525138 171519052 /nfs/dbraw/zinc/51/90/52/171519052.db2.gz MTQQCSMCQUWGNJ-UHFFFAOYSA-N 1 0 263.297 1.306 1 0 CDAFRO CC[C@H](ON1C(=N)NC(=[NH2+])NC1(C)C)c1ccccc1 ZINC000045201650 175327156 /nfs/dbraw/zinc/32/71/56/175327156.db2.gz ACXBMLAKGMTYAP-NSHDSACASA-N 1 0 275.356 1.750 1 0 CDAFRO CN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1 ZINC000072104632 176315747 /nfs/dbraw/zinc/31/57/47/176315747.db2.gz YHJFXOONNRJYCY-CYBMUJFWSA-N 1 0 262.720 1.318 1 0 CDAFRO C[NH2+][C@H]1C[C@@H](c2ccccc2)N(C(C)=O)C[C@H]1CO ZINC000072120542 176319654 /nfs/dbraw/zinc/31/96/54/176319654.db2.gz BDPOXZHPBIVRIM-KKUMJFAQSA-N 1 0 262.353 1.176 3 0 CDAFRO O=C([O-])[C@@H]1C[C@H]([C@@H]2CCCC[NH2+]2)C[N@@H+]2CCCC[C@@H]12 ZINC000004165751 560197176 /nfs/dbraw/zinc/19/71/76/560197176.db2.gz VFENFLGNSRQELY-CRWXNKLISA-N 1 0 266.385 1.704 3 0 in-vitro CDAFRO CC(C)(C)[NH2+]C[C@H](O)COC(=O)c1ccc2c(c1)OCO2 ZINC000025973422 171468919 /nfs/dbraw/zinc/46/89/19/171468919.db2.gz BHKIETLWWVIVNI-NSHDSACASA-N 1 0 295.335 1.321 1 0 CDAFRO CCC[N@@H+]1CCO[C@@H]2Cc3nc(N)sc3C[C@H]21 ZINC000027648950 171526780 /nfs/dbraw/zinc/52/67/80/171526780.db2.gz GRYOVJBHSLSAGL-NXEZZACHSA-N 1 0 253.371 1.303 1 0 CDAFRO O=C(N[C@H]1C[NH+]2CCC1CC2)c1cnc2occc2c1 ZINC000035845973 172424090 /nfs/dbraw/zinc/42/40/90/172424090.db2.gz RWXZHWOFGKDGIU-ZDUSSCGKSA-N 1 0 271.320 1.652 1 0 CDAFRO c1nc2c3c(nc(Cc4ccccc4)n2n1)CC[NH2+]CC3 ZINC000045291340 175354043 /nfs/dbraw/zinc/35/40/43/175354043.db2.gz ACLCPBWFKBZYJS-UHFFFAOYSA-N 1 0 279.347 1.403 1 0 CDAFRO c1nc2ccccn2c1-c1cccc(N2C[C@H]3C[C@@H]2C[NH2+]3)n1 ZINC000052637290 175536553 /nfs/dbraw/zinc/53/65/53/175536553.db2.gz KOKHPJWFRDIFCN-CHWSQXEVSA-N 1 0 291.358 1.947 1 0 CDAFRO CC1=C[C@@H](C)[C@H]2C(=O)N(CCC[NH+](C)C)C(=O)[C@H]2C1 ZINC000100516482 275919442 /nfs/dbraw/zinc/91/94/42/275919442.db2.gz OLVIZFKZLFJCGX-FRRDWIJNSA-N 1 0 264.369 1.525 1 0 CDAFRO COc1cccc(Nc2nc([C@@H]([NH3+])CO)cs2)n1 ZINC000061907505 526213025 /nfs/dbraw/zinc/21/30/25/526213025.db2.gz LJEZSXOQHNREQH-ZETCQYMHSA-N 1 0 266.326 1.282 3 0 CDAFRO CCN(C)C(=O)Oc1cccc2c1[C@@H](CC[NH3+])CN2 ZINC000095564599 185010284 /nfs/dbraw/zinc/01/02/84/185010284.db2.gz QZJFTHFKKFXEKX-JTQLQIEISA-N 1 0 263.341 1.995 1 0 CDAFRO C[NH2+]C1CN(c2nc(N)nc3cc(C(C)(C)C)ccc32)C1 ZINC000096906169 185128350 /nfs/dbraw/zinc/12/83/50/185128350.db2.gz RXDXCASRBPOFLE-UHFFFAOYSA-N 1 0 285.395 1.918 1 0 CDAFRO C[NH+](C)CCCN1C(=O)CS[C@@H]1c1ccc(N)cc1 ZINC000013650863 170573822 /nfs/dbraw/zinc/57/38/22/170573822.db2.gz RHYXXDZTKNFKQG-CQSZACIVSA-N 1 0 279.409 1.795 1 0 CDAFRO NC(=[NH2+])NCc1ccc(C(=O)Nc2ccccc2)cc1 ZINC000026641746 171494400 /nfs/dbraw/zinc/49/44/00/171494400.db2.gz TZMFBYOZLGTVPX-UHFFFAOYSA-N 1 0 268.320 1.922 1 0 CDAFRO C[C@]1(c2nc3c(cc(F)cc3C(N)=O)[nH]2)CCC[NH2+]1 ZINC000040957200 174439399 /nfs/dbraw/zinc/43/93/99/174439399.db2.gz IULLGBUVNORARL-CYBMUJFWSA-N 1 0 262.288 1.400 1 0 CDAFRO O=c1cc([NH2+]Nc2cccc(Br)c2)[nH]c(=O)[nH]1 ZINC000169343207 188660004 /nfs/dbraw/zinc/66/00/04/188660004.db2.gz WIWKSLARFQZRCE-UHFFFAOYSA-N 1 0 297.112 1.265 1 0 CDAFRO C[NH2+]CCc1nc(-c2cn(C)c3ccccc23)no1 ZINC000013860822 170605156 /nfs/dbraw/zinc/60/51/56/170605156.db2.gz IKOYNKLYHKKYIX-UHFFFAOYSA-N 1 0 256.309 1.990 1 0 CDAFRO Cc1cc(C)[n+](-c2ccc(S(N)(=O)=O)cc2)c(C)c1C ZINC000028001576 171543613 /nfs/dbraw/zinc/54/36/13/171543613.db2.gz UCSMSVCJJPENJI-UHFFFAOYSA-N 1 0 291.396 1.844 1 0 CDAFRO NC(=[NH2+])Nc1ccc(CCc2csc(N)n2)cc1 ZINC000095584695 185012162 /nfs/dbraw/zinc/01/21/62/185012162.db2.gz BHIMRTZGKSQZMP-UHFFFAOYSA-N 1 0 261.354 1.816 1 0 CDAFRO O=S1(=O)C[C@@H]([NH+]2CCCCC2)CN1Cc1ccccc1 ZINC000095601953 185015014 /nfs/dbraw/zinc/01/50/14/185015014.db2.gz WKSQOVOCRYLRSM-HNNXBMFYSA-N 1 0 294.420 1.687 3 0 CDAFRO C[C@@H]([NH2+]Cc1ccc(OCc2ccco2)cc1)C(N)=O ZINC000027655076 171527411 /nfs/dbraw/zinc/52/74/11/171527411.db2.gz UUQRSJXRBBFXHS-LLVKDONJSA-N 1 0 274.320 1.822 1 0 CDAFRO CCOC(=O)c1ccccc1OC[C@@H](O)C[NH2+]C(C)(C)C ZINC000029211559 171589668 /nfs/dbraw/zinc/58/96/68/171589668.db2.gz ZTQVOOKUWQUFRM-LBPRGKRZSA-N 1 0 295.379 1.991 1 0 CDAFRO c1c(-c2noc(-c3ccccc3)n2)nnn1C1CC[NH2+]CC1 ZINC000071316342 176122263 /nfs/dbraw/zinc/12/22/63/176122263.db2.gz FNFFIMOIMFBQED-UHFFFAOYSA-N 1 0 296.334 1.920 1 0 CDAFRO C[C@@H]1C[C@@H]2[C@H]3CCC[N@H+]4CCC[C@H](C(=O)[C@H]2O)[C@@]34C1 ZINC000095912688 560055027 /nfs/dbraw/zinc/05/50/27/560055027.db2.gz AWIZLLPREQJRKH-GXVXIZHISA-N 1 0 263.381 1.837 1 0 biogenic,in-vitro CDAFRO O=C1CCC[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H]([C@@H]34)[C@@H](CO)N12 ZINC000085510712 560073908 /nfs/dbraw/zinc/07/39/08/560073908.db2.gz HZRDCCJDIAUBMD-UTGUJQJDSA-N 1 0 278.396 1.233 1 0 biogenic,in-vitro CDAFRO C1=C[C@@]23c4cc5c(cc4C[N@@H+]4C[C@@H]2O[C@@H]1C[C@H]43)OCO5 ZINC000038955977 560081963 /nfs/dbraw/zinc/08/19/63/560081963.db2.gz QMGIUGSXVRJVRE-MVWHLILJSA-N 1 0 269.300 1.578 1 0 biogenic,in-vitro CDAFRO O=c1[nH]c2cc(-n3ccnc3)c(-n3ccnc3)cc2[nH]c1=O ZINC000013734424 581101842 /nfs/dbraw/zinc/10/18/42/581101842.db2.gz YTNHXHMTXRURHI-UHFFFAOYSA-N 1 0 294.274 1.000 1 0 CDAFRO CCOC(=O)[C@H]1CCCN(c2nc(NC)cc(C)[nH+]2)C1 ZINC000074934147 390662337 /nfs/dbraw/zinc/66/23/37/390662337.db2.gz QZIBUGVRBVEPAI-NSHDSACASA-N 1 0 278.356 1.606 2 0 CDAFRO CC1=C(C(=O)NCC[NH+](C)C)C2(CCCCCC2)OC1=O ZINC000009152289 170364656 /nfs/dbraw/zinc/36/46/56/170364656.db2.gz MPBZKXZYRVLJSX-UHFFFAOYSA-N 1 0 294.395 1.631 1 0 CDAFRO C[NH+]1CCC(c2nc3c(cccc3C(N)=O)[nH]2)CC1 ZINC000040390937 174252263 /nfs/dbraw/zinc/25/22/63/174252263.db2.gz VKTKGDGXDJHDEC-UHFFFAOYSA-N 1 0 258.325 1.471 1 0 CDAFRO CCCNS(=O)(=O)c1ccc2c(c1)CC[NH2+]CC2 ZINC000040429903 174259306 /nfs/dbraw/zinc/25/93/06/174259306.db2.gz OWSWTLJIHVKKIC-UHFFFAOYSA-N 1 0 268.382 1.063 1 0 CDAFRO Brc1cccc(-n2cc(C3=[NH+]CCN3)cn2)c1 ZINC000073195633 176460163 /nfs/dbraw/zinc/46/01/63/176460163.db2.gz KCRPPJOVZJBDAW-UHFFFAOYSA-N 1 0 291.152 1.985 1 0 CDAFRO COCC[C@]1(O)CC[N@H+](Cc2ccccn2)C[C@H]1C ZINC000091663993 180221129 /nfs/dbraw/zinc/22/11/29/180221129.db2.gz GGOMEQNYYUXEFS-UKRRQHHQSA-N 1 0 264.369 1.691 1 0 CDAFRO CC(C)[NH2+][C@@H](C)[C@H](O)COc1cccc2c1OCCO2 ZINC000028767393 171573786 /nfs/dbraw/zinc/57/37/86/171573786.db2.gz OSXLIRJSLJBIQU-NWDGAFQWSA-N 1 0 281.352 1.584 1 0 CDAFRO C[C@@H]1C[C@H]2CC(=O)[C@@H]3CCC[N@@H+]4CCC[C@@]2(O)[C@]34C1 ZINC000085531692 560072490 /nfs/dbraw/zinc/07/24/90/560072490.db2.gz DBMXKPOCXQNWOQ-FDICVXPISA-N 1 0 263.381 1.981 1 0 biogenic,in-vitro CDAFRO COc1ccc(-c2nc3c([nH]2)C[NH2+]CC3)c(OC)c1OC ZINC000095379108 724519709 /nfs/dbraw/zinc/51/97/09/724519709.db2.gz XVFFMILGTDGBGB-UHFFFAOYSA-N 1 0 289.335 1.748 1 0 CDAFRO O=S1(=O)C[C@H]([NH+]2CCCCC2)CN1Cc1ccccc1 ZINC000095601954 185015098 /nfs/dbraw/zinc/01/50/98/185015098.db2.gz WKSQOVOCRYLRSM-OAHLLOKOSA-N 1 0 294.420 1.687 3 0 CDAFRO Cc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(/C=C/CO)c1 ZINC000040466307 174275173 /nfs/dbraw/zinc/27/51/73/174275173.db2.gz ORPSSHKFSGLZIB-MBVDDHJVSA-N 1 0 279.380 1.738 1 0 CDAFRO NC(=O)c1cccc2cn(-c3ccc4c(c3)CC[NH2+]C4)nc21 ZINC000049113121 527088761 /nfs/dbraw/zinc/08/87/61/527088761.db2.gz SBQFITDESAVZTK-UHFFFAOYSA-N 1 0 292.342 1.770 1 0 CDAFRO C[C@H]1C[C@H]2CC(=O)[C@]3(O)CCC[N@@H+]4CCC[C@H]2[C@@]43C1 ZINC000085491028 560075340 /nfs/dbraw/zinc/07/53/40/560075340.db2.gz ALARRFUNNZTEFS-QZPUYBJASA-N 1 0 263.381 1.981 1 0 biogenic,in-vitro CDAFRO C[N@@H+]1CCC23c4c5c(O)ccc4CC1C2C=CC(O)C3O5 ZINC000000897163 560179069 /nfs/dbraw/zinc/17/90/69/560179069.db2.gz BQJCRHHNABKAKU-GCCFPKNESA-N 1 0 285.343 1.198 3 0 in-vitro CDAFRO CC(C)c1noc([C@@H]2CC(=O)N(CC[NH+](C)C)C2)n1 ZINC000095366191 727037915 /nfs/dbraw/zinc/03/79/15/727037915.db2.gz VDHGMTKDFCKGRS-SNVBAGLBSA-N 1 0 266.345 1.071 1 0 CDAFRO CN(CC1=Nc2c(N)[nH+]c(N)cc2NC1)c1ccccc1 ZINC000028021387 171545389 /nfs/dbraw/zinc/54/53/89/171545389.db2.gz ODUFCNMEJLTVRX-UHFFFAOYSA-N 1 0 282.351 1.880 1 0 CDAFRO COCCC[NH2+]Cc1cccc2c1C(=O)N(C)C2=O ZINC000072105426 176316300 /nfs/dbraw/zinc/31/63/00/176316300.db2.gz WOTSMAYDLJQZRG-UHFFFAOYSA-N 1 0 262.309 1.039 1 0 CDAFRO CC1=C[C@@H]2[C@H]3CCC[N@H+]4CCC[C@H]([C@H](O)[C@H]2O)[C@@]34C1 ZINC000034827580 560086964 /nfs/dbraw/zinc/08/69/64/560086964.db2.gz QNTZOBVSDAZRHK-FGZZBPHYSA-N 1 0 263.381 1.549 1 0 biogenic,in-vitro CDAFRO CC(C)[NH2+]C[C@@H](O)COc1cccc(/C=C/CO)c1 ZINC000040465787 174275066 /nfs/dbraw/zinc/27/50/66/174275066.db2.gz QDCAMWLZTYMCEP-YVARQFDVSA-N 1 0 265.353 1.430 1 0 CDAFRO CC[C@@H](ON1C(=N)NC(=[NH2+])NC1(C)C)c1ccccc1 ZINC000045201652 175327319 /nfs/dbraw/zinc/32/73/19/175327319.db2.gz ACXBMLAKGMTYAP-LLVKDONJSA-N 1 0 275.356 1.750 1 0 CDAFRO CC1(C)NC(=[NH2+])NC(=N)N1OCOc1ccc(Cl)cc1 ZINC000045322300 175359959 /nfs/dbraw/zinc/35/99/59/175359959.db2.gz DEGRWYDRXXVSGO-UHFFFAOYSA-N 1 0 297.746 1.499 1 0 CDAFRO Fc1cccc(Cc2ncc3c(n2)CC[NH2+]CC3)c1 ZINC000071420793 176160928 /nfs/dbraw/zinc/16/09/28/176160928.db2.gz RYMIXTOJLWVGIQ-UHFFFAOYSA-N 1 0 257.312 1.895 1 0 CDAFRO C(OC[C@@]12COC[C@@H]1C[N@@H+](C1CCC1)C2)C1CCOCC1 ZINC000299843776 333187696 /nfs/dbraw/zinc/18/76/96/333187696.db2.gz XYKDSYQSTDCZLB-RDJZCZTQSA-N 1 0 295.423 1.931 1 0 CDAFRO O=C1C[C@H]2[C@@H](CC[N@@H+]2Cc2ccccn2)N1CC1CC1 ZINC000299842308 333187977 /nfs/dbraw/zinc/18/79/77/333187977.db2.gz FVBVADXPUUWOGW-CABCVRRESA-N 1 0 271.364 1.667 1 0 CDAFRO CC1(C)CCCCc2c(N3CC[NH2+]CC3)nc(N)nc21 ZINC000049111833 520319967 /nfs/dbraw/zinc/31/99/67/520319967.db2.gz XLJFAYKJKSQBGB-UHFFFAOYSA-N 1 0 275.400 1.472 1 0 CDAFRO NC(=[NH2+])c1ccc(S(=O)(=O)NCc2ccccc2)cc1 ZINC000095564784 185010513 /nfs/dbraw/zinc/01/05/13/185010513.db2.gz VKUDVEVSPSTTQW-UHFFFAOYSA-N 1 0 289.360 1.449 1 0 CDAFRO C[NH2+][C@@H]1CCN(c2nc(N)nc3cc(C4CC4)cnc32)C1 ZINC000096906179 185128578 /nfs/dbraw/zinc/12/85/78/185128578.db2.gz NPSDVAVEQMHDSG-LLVKDONJSA-N 1 0 284.367 1.283 1 0 CDAFRO COC(=O)[C@H](C[NH3+])c1c[nH]c2cc(OC)c(OC)cc21 ZINC000027843986 171533915 /nfs/dbraw/zinc/53/39/15/171533915.db2.gz BUISUUAYUCLDOK-SECBINFHSA-N 1 0 278.308 1.400 1 0 CDAFRO CCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)C[NH3+] ZINC000072106153 176316182 /nfs/dbraw/zinc/31/61/82/176316182.db2.gz XFCMHCNVKGMFPM-ZDUSSCGKSA-N 1 0 278.352 1.016 1 0 CDAFRO COc1cc2c(cc1OC)[C@@]13C=C[C@@H](O)C[C@@H]1[N@H+](CC3)C2 ZINC000038341256 560086000 /nfs/dbraw/zinc/08/60/00/560086000.db2.gz XABKULUGCCNEKX-DQYPLSBCSA-N 1 0 287.359 1.850 1 0 biogenic,in-vitro CDAFRO O[C@H]1CC[N@H+](C[C@@H]2CCOC2)[C@H]1Cc1ccncc1 ZINC000096069975 185085145 /nfs/dbraw/zinc/08/51/45/185085145.db2.gz LSGLLAAUPJQOSW-KKUMJFAQSA-N 1 0 262.353 1.096 1 0 CDAFRO CCc1ccc2c(c1)nc(N)nc2N1CC[C@@H]([NH2+]C)C1 ZINC000096906174 185127816 /nfs/dbraw/zinc/12/78/16/185127816.db2.gz HUMDXPQUUMTPFD-LLVKDONJSA-N 1 0 271.368 1.573 1 0 CDAFRO [NH3+]CCSCCCSc1ncnc2[nH]cnc21 ZINC000028707921 171570651 /nfs/dbraw/zinc/57/06/51/171570651.db2.gz ATNSEFWWLAKVEM-UHFFFAOYSA-N 1 0 269.399 1.527 1 0 CDAFRO CC[NH2+][C@H](C)[C@H](O)COc1ccc(NC(=O)CC)cc1 ZINC000028768487 171574371 /nfs/dbraw/zinc/57/43/71/171574371.db2.gz INHWOPPDYRCQRU-BXUZGUMPSA-N 1 0 280.368 1.773 1 0 CDAFRO CO[C@@H]1Cc2c(cnn2-c2ccccc2)C2(CC[NH2+]CC2)O1 ZINC000072118741 176319304 /nfs/dbraw/zinc/31/93/04/176319304.db2.gz BJKZKUCZAUDBKE-INIZCTEOSA-N 1 0 299.374 1.996 1 0 CDAFRO COC(=O)C1=C2C[C@H]3C[N@@H+]4CCC[C@H]([C@H](O)C1)[C@@]24C[C@H]3C ZINC000095909501 560059764 /nfs/dbraw/zinc/05/97/64/560059764.db2.gz QLVYEQJRDUIHRS-QRGLTSHTSA-N 1 0 291.391 1.731 1 0 biogenic,in-vitro CDAFRO CC(C)[NH2+]C[C@H](O)COc1ccc(CCCO)cc1 ZINC000013490573 560217579 /nfs/dbraw/zinc/21/75/79/560217579.db2.gz RUZBBQNQBDCLPE-AWEZNQCLSA-N 1 0 267.369 1.349 1 0 in-vitro CDAFRO CC1=C2CC[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C[NH+](C)C)[C@@H]2CC1 ZINC000095560340 185008856 /nfs/dbraw/zinc/00/88/56/185008856.db2.gz ZPBIJIIQXPRJSS-WNZSCWOMSA-N 1 0 293.407 1.977 1 0 CDAFRO O=C(c1occc1Cl)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000095576257 185011497 /nfs/dbraw/zinc/01/14/97/185011497.db2.gz WYTGRFGLIURWGC-DTORHVGOSA-N 1 0 254.717 1.615 1 0 CDAFRO CCN(CC)C(=O)Cn1cc(C2CC[NH2+]CC2)cn1 ZINC000585142873 342173317 /nfs/dbraw/zinc/17/33/17/342173317.db2.gz KXLCJXQNYLHHQO-UHFFFAOYSA-N 1 0 264.373 1.219 2 0 CDAFRO COc1ccc(SC)c(NCC2=[NH+]CCN2)c1 ZINC000013473773 170554214 /nfs/dbraw/zinc/55/42/14/170554214.db2.gz NMTCRDZBJDXVCH-UHFFFAOYSA-N 1 0 251.355 1.831 1 0 CDAFRO COc1ccc(OC)c(CCN2CC[C@@H]([NH+](C)C)C2)c1 ZINC000020783185 171272636 /nfs/dbraw/zinc/27/26/36/171272636.db2.gz JKFRSEQBNLSOAJ-CQSZACIVSA-N 1 0 278.396 1.882 1 0 CDAFRO C[N+]1=C[C@H]2C(=O)N(C)C(=O)N(CC3CCCCC3)[C@H]2N1 ZINC000071340695 176130139 /nfs/dbraw/zinc/13/01/39/176130139.db2.gz JBBSXSVIZNUFJA-VXGBXAGGSA-N 1 0 279.364 1.511 1 0 CDAFRO O=[N+]([O-])C=C1NCC=[N+]1Cc1ccc(Cl)nc1 ZINC000055873682 527319108 /nfs/dbraw/zinc/31/91/08/527319108.db2.gz FLOMZNVQFVMELR-JXMROGBWSA-N 1 0 252.661 1.159 1 0 CDAFRO C[C@@H]1C[C@H]2[C@@H](O)C(=O)[C@H]3CCC[N@@H+]4CCC[C@H]2[C@]34C1 ZINC000034827623 560086961 /nfs/dbraw/zinc/08/69/61/560086961.db2.gz AWIZLLPREQJRKH-YIXJMHAVSA-N 1 0 263.381 1.837 1 0 biogenic,in-vitro CDAFRO CC(C)[N@@H+]1CCC[C@H](c2nc3c(cncc3C(N)=O)[nH]2)C1 ZINC000095602130 185015615 /nfs/dbraw/zinc/01/56/15/185015615.db2.gz SMNMTVBRZJZCQG-JTQLQIEISA-N 1 0 287.367 1.645 1 0 CDAFRO COc1cccc(C[C@@H]2CCc3[nH+]c(N)nc(N)c3C2)c1 ZINC000005889701 170151030 /nfs/dbraw/zinc/15/10/30/170151030.db2.gz CMALOCWWCHGZIN-NSHDSACASA-N 1 0 284.363 1.997 1 0 CDAFRO Nc1[nH+]c2cc(Cl)c(Cl)cc2n1COCCO ZINC000005932805 170157329 /nfs/dbraw/zinc/15/73/29/170157329.db2.gz DHYJQJRCFFWWEQ-UHFFFAOYSA-N 1 0 276.123 1.892 1 0 CDAFRO C[N@H+]1CC=C(Cc2n[nH]c(=O)c3ccccc23)CC1 ZINC000006723777 170232354 /nfs/dbraw/zinc/23/23/54/170232354.db2.gz OIKLDHJXDMCTLO-UHFFFAOYSA-N 1 0 255.321 1.728 1 0 CDAFRO COc1ccc2c(c1)nc1c(O)n(CC[NH+](C)C)cnc2-1 ZINC000008681766 170345070 /nfs/dbraw/zinc/34/50/70/170345070.db2.gz IPPWBESUEKXFCR-UHFFFAOYSA-N 1 0 286.335 1.812 1 0 CDAFRO C[NH+](C)CCCN1C(=O)[C@H]2C=CC=C3C=CC=C1[C@@H]32 ZINC000028713252 171572095 /nfs/dbraw/zinc/57/20/95/171572095.db2.gz PASSUCALQDKXLI-ZFWWWQNUSA-N 1 0 256.349 1.963 1 0 CDAFRO COCCCn1c2ccccc2nc1N1CC[NH+](C)CC1 ZINC000038142561 174134367 /nfs/dbraw/zinc/13/43/67/174134367.db2.gz QMWNXIMWARLCBJ-UHFFFAOYSA-N 1 0 288.395 1.825 1 0 CDAFRO [O-][n+]1onc(SC2CC[NH2+]CC2)c1-c1ccccc1 ZINC000039023561 174161825 /nfs/dbraw/zinc/16/18/25/174161825.db2.gz PNNFJYIRPTVUFO-UHFFFAOYSA-N 1 0 277.349 1.819 1 0 CDAFRO CCC[C@@H](Nc1cc(C[NH3+])ncn1)c1nccn1C ZINC000039551901 174170101 /nfs/dbraw/zinc/17/01/01/174170101.db2.gz CMUSRUOXSFDMKG-LLVKDONJSA-N 1 0 260.345 1.622 1 0 CDAFRO C=Cc1c(C)nn(CCC[NH+]2CCC(C)CC2)c(=O)c1N ZINC000045283403 175353668 /nfs/dbraw/zinc/35/36/68/175353668.db2.gz KOSBOQGSIWUVEM-UHFFFAOYSA-N 1 0 290.411 1.899 1 0 CDAFRO O=C1c2c(cccc2C(F)(F)F)C[C@@H]2C[NH2+]CCN12 ZINC000096908037 185128420 /nfs/dbraw/zinc/12/84/20/185128420.db2.gz SNGLXIKSHSJVQV-SECBINFHSA-N 1 0 270.254 1.676 1 0 CDAFRO O=c1[nH]c2c(n3ccnc13)[C@@]1(CC[NH2+]C1)c1ccccc1-2 ZINC000026736574 171497506 /nfs/dbraw/zinc/49/75/06/171497506.db2.gz JLOSDWKZHKPSLF-MRXNPFEDSA-N 1 0 278.315 1.282 1 0 CDAFRO C[C@H]1C[C@H]2C[NH2+]C[C@H]2N1c1nccc(C(F)(F)F)n1 ZINC000038157687 174135215 /nfs/dbraw/zinc/13/52/15/174135215.db2.gz BHZWUADTFGRRTH-XHNCKOQMSA-N 1 0 272.274 1.682 1 0 CDAFRO c1csc(CN2C[C@H](OCC3CC3)[C@@H]3COC[C@@H]32)n1 ZINC000299842532 333187686 /nfs/dbraw/zinc/18/76/86/333187686.db2.gz HUZWZOMYMKBANW-AGIUHOORSA-N 1 0 280.393 1.769 1 0 CDAFRO CCN(C)C(=O)Oc1cccc2c1[C@H](CC[NH3+])CN2 ZINC000095564598 185010509 /nfs/dbraw/zinc/01/05/09/185010509.db2.gz QZJFTHFKKFXEKX-SNVBAGLBSA-N 1 0 263.341 1.995 1 0 CDAFRO Nc1nccc(-n2cc(-c3cc[nH]n3)c3c[nH+]ccc32)n1 ZINC000095603949 185015664 /nfs/dbraw/zinc/01/56/64/185015664.db2.gz YRVHFKJCZJVYTE-UHFFFAOYSA-N 1 0 277.291 1.788 1 0 CDAFRO C[NH+](C)CCC[n+]1nc2cccc3cccc([n-]1)c32 ZINC000005809584 170142089 /nfs/dbraw/zinc/14/20/89/170142089.db2.gz VGMDDHXQXDYMFJ-UHFFFAOYSA-N 1 0 255.345 1.955 1 0 CDAFRO [NH3+]C[C@H](NO)c1c[nH]c2cccc(Br)c21 ZINC000071295180 176112025 /nfs/dbraw/zinc/11/20/25/176112025.db2.gz CLRFVSBTVZBDBF-VIFPVBQESA-N 1 0 270.130 1.909 1 0 CDAFRO CNc1[nH+]cc(C(N)=O)c2[nH]c3ccc(F)cc3c21 ZINC000072123246 176320129 /nfs/dbraw/zinc/32/01/29/176320129.db2.gz OMHSQXZTZPYFBY-UHFFFAOYSA-N 1 0 258.256 1.996 1 0 CDAFRO CCC[N@@H+]1CCC[C@H]1c1nc2c(cncc2C(N)=O)[nH]1 ZINC000095604223 185015349 /nfs/dbraw/zinc/01/53/49/185015349.db2.gz XMKDKZQNEUMSIL-NSHDSACASA-N 1 0 273.340 1.604 1 0 CDAFRO C[N@H+](C[C@H]1NCCC[C@@H]1O)C12CC3CC(CC(C3)C1)C2 ZINC000105493765 186060613 /nfs/dbraw/zinc/06/06/13/186060613.db2.gz SMEQDMDVBRCDML-ZDNWDLKRSA-N 1 0 278.440 2.000 1 0 CDAFRO NC(=[NH2+])c1ccc2c(c1)S(=O)(=O)C(c1ccc(N)cc1)=C2 ZINC000169318153 188657525 /nfs/dbraw/zinc/65/75/25/188657525.db2.gz SMOBCAGLVZXFCJ-UHFFFAOYSA-N 1 0 299.355 1.838 1 0 CDAFRO C[C@H]1Cn2c(=O)[nH]c3ccc(N)c(c32)C[N@@H+]1CC1CC1 ZINC000005930159 170157231 /nfs/dbraw/zinc/15/72/31/170157231.db2.gz NUGLLEYOZANNPF-VIFPVBQESA-N 1 0 272.352 1.526 1 0 CDAFRO c1ccc2cc3c(cc2c1)OC[C@@H](C1=[NH+]CCN1)O3 ZINC000006118844 170177128 /nfs/dbraw/zinc/17/71/28/170177128.db2.gz XWTRVOBIOGUFNE-AWEZNQCLSA-N 1 0 254.289 1.981 1 0 CDAFRO CC(=O)CCCCC[NH2+]CCCN1CCOCC1 ZINC000028097173 171547602 /nfs/dbraw/zinc/54/76/02/171547602.db2.gz XJWQLOAYKJUVIF-UHFFFAOYSA-N 1 0 256.390 1.448 1 0 CDAFRO O=c1[nH]c2cc(C[NH+]3CCCC3)ccc2n2ccnc12 ZINC000043019031 174944238 /nfs/dbraw/zinc/94/42/38/174944238.db2.gz PCURWXDHDRZERL-UHFFFAOYSA-N 1 0 268.320 1.772 1 0 CDAFRO CCCCN1C(=O)CS[C@@H]1C1=CCC[N@H+](C)C1 ZINC000045320301 175359090 /nfs/dbraw/zinc/35/90/90/175359090.db2.gz FAXDBBDSLCEOCJ-CYBMUJFWSA-N 1 0 254.399 1.950 1 0 CDAFRO CC(C)(C)[N@H+](CCO)CCC(=O)c1nccs1 ZINC000045356067 175362239 /nfs/dbraw/zinc/36/22/39/175362239.db2.gz CLALKCULDFCGTA-UHFFFAOYSA-N 1 0 256.371 1.809 1 0 CDAFRO CC(C)N1c2nccc[n+]2C[C@@]1(O)c1ccccc1 ZINC000072114125 176318117 /nfs/dbraw/zinc/31/81/17/176318117.db2.gz POIJVSXNSUICGR-OAHLLOKOSA-N 1 0 256.329 1.443 1 0 CDAFRO C[C@@H]1C[C@@]23[C@H]4CCC[N@H+]2CCC[C@@H]3[C@H](CC4=O)[C@H]1O ZINC000085491033 560075332 /nfs/dbraw/zinc/07/53/32/560075332.db2.gz LBISDCPXNBKNSN-BEKRQIFDSA-N 1 0 263.381 1.837 1 0 biogenic,in-vitro CDAFRO c1ccc2c(c1)nc(N1CC[NH2+]CC1)nc2N1CCCC1 ZINC000027109489 134750073 /nfs/dbraw/zinc/75/00/73/134750073.db2.gz JZVVYIHRXPEKLS-UHFFFAOYSA-N 1 0 283.379 1.640 1 0 CDAFRO COc1cc(Cc2c[nH+]c(N)cc2N)cc(OC)c1OC ZINC000027309847 171512755 /nfs/dbraw/zinc/51/27/55/171512755.db2.gz XKLSOFDVKIHSKK-UHFFFAOYSA-N 1 0 289.335 1.863 1 0 CDAFRO CCN(CC)C(=O)[C@@]1(c2ccc(OC)cc2)C[C@H]1C[NH3+] ZINC000028819402 171576224 /nfs/dbraw/zinc/57/62/24/171576224.db2.gz KJZIGKRITLLFSQ-XJKSGUPXSA-N 1 0 276.380 1.780 1 0 CDAFRO Cc1ccc(CN2C[C@@H]([NH+]3CCCC3)CS2(=O)=O)cc1 ZINC000072135894 176322247 /nfs/dbraw/zinc/32/22/47/176322247.db2.gz ZCZXPPCLFRVHPC-OAHLLOKOSA-N 1 0 294.420 1.605 3 0 CDAFRO CCC[N@@H+]1CCC[C@H](c2nc3c(cncc3C(N)=O)[nH]2)C1 ZINC000095601102 185015235 /nfs/dbraw/zinc/01/52/35/185015235.db2.gz PNIHPGGKIWNFED-JTQLQIEISA-N 1 0 287.367 1.646 1 0 CDAFRO Cc1ccc(C[NH2+]C[C@@H]2Cn3nncc3CO2)s1 ZINC000096087207 185094068 /nfs/dbraw/zinc/09/40/68/185094068.db2.gz FRTBIXZOTMFCAH-LLVKDONJSA-N 1 0 264.354 1.337 1 0 CDAFRO Nc1nc2c(oc3cccc(F)c32)c(N2CC[NH2+]CC2)n1 ZINC000073195763 136482283 /nfs/dbraw/zinc/48/22/83/136482283.db2.gz PPHOEVXQSZXODE-UHFFFAOYSA-N 1 0 287.298 1.507 1 0 CDAFRO CCN(CC)C(=O)C[n+]1c2ccccc2n2cc(N)ccc21 ZINC000001858550 169760638 /nfs/dbraw/zinc/76/06/38/169760638.db2.gz IUVCKGZNCWTTIE-UHFFFAOYSA-N 1 0 297.382 1.831 1 0 CDAFRO CN1C(=O)c2c(cccc2C(F)(F)F)[C@H]2C[NH2+]C[C@@H]21 ZINC000035905759 172424566 /nfs/dbraw/zinc/42/45/66/172424566.db2.gz MVQAXNPRALNHQX-SCZZXKLOSA-N 1 0 270.254 1.846 1 0 CDAFRO CCC[N@@H+]1CC[C@@H](c2nc3c(cccc3C(N)=O)[nH]2)C1 ZINC000040424282 174258284 /nfs/dbraw/zinc/25/82/84/174258284.db2.gz WPNAYAVPVACCCR-SNVBAGLBSA-N 1 0 272.352 1.861 1 0 CDAFRO COc1ccc(CSc2cc(N)nc(N)[nH+]2)cc1 ZINC000045290191 175353859 /nfs/dbraw/zinc/35/38/59/175353859.db2.gz SMBANLHZRGNZKV-UHFFFAOYSA-N 1 0 262.338 1.942 1 0 in-vitro CDAFRO Nc1nc(N2CC([NH3+])C2)c2c(n1)C1(CCCC1)CCC2 ZINC000049112273 527555344 /nfs/dbraw/zinc/55/53/44/527555344.db2.gz FKZZWBVJSAMSKO-UHFFFAOYSA-N 1 0 273.384 1.354 1 0 CDAFRO CC1(C)O[C@@]2(C)C[C@@H]3[C@H]4C=C[C@](CO)(C4)[C@]([NH3+])(C2)[C@@H]31 ZINC000085543309 290824159 /nfs/dbraw/zinc/82/41/59/290824159.db2.gz KBAVERSNCQJVEK-KZQACRCDSA-N 1 0 263.381 1.846 1 0 biogenic,in-vitro CDAFRO O=c1cc(C2CC[NH2+]CC2)nc(-c2ccccn2)[nH]1 ZINC000023310504 285216684 /nfs/dbraw/zinc/21/66/84/285216684.db2.gz OAYGKPHXDDFRGP-UHFFFAOYSA-N 1 0 256.309 1.299 1 0 CDAFRO CC(C)C[C@@H]([NH3+])CN1CC(=O)N[C@H](CC(C)C)C1 ZINC000028095539 171547589 /nfs/dbraw/zinc/54/75/89/171547589.db2.gz BDNTYEGMAPTXHD-CHWSQXEVSA-N 1 0 255.406 1.206 1 0 CDAFRO CNc1nc(N2CC[C@@H]([NH3+])C2)nc2ccc(Cl)cc21 ZINC000040393432 174252282 /nfs/dbraw/zinc/25/22/82/174252282.db2.gz CMOWYBWYCJHODO-SECBINFHSA-N 1 0 277.759 1.862 1 0 CDAFRO CC(C)[NH+](C[C@@H]1CSCCS(=O)(=O)N1)C(C)C ZINC000072135922 176322310 /nfs/dbraw/zinc/32/23/10/176322310.db2.gz SMLPAVJMJVQCRR-LLVKDONJSA-N 1 0 280.459 1.140 3 0 CDAFRO C[N@@H+]1CCC[C@H]1CN1CCN(Cc2ccncc2)CC1 ZINC000022926489 482761447 /nfs/dbraw/zinc/76/14/47/482761447.db2.gz ISORIJBJWAUNMX-INIZCTEOSA-N 1 0 274.412 1.293 1 0 CDAFRO [NH3+]CCn1cc2c(nc1=O)Nc1ccccc1S2 ZINC000095559248 185009547 /nfs/dbraw/zinc/00/95/47/185009547.db2.gz UDZIPYORNUOSGW-UHFFFAOYSA-N 1 0 260.322 1.410 1 0 CDAFRO Nc1ncccc1C(=O)c1cccc(N2CCC[C@H]([NH3+])C2)n1 ZINC000084758127 135034859 /nfs/dbraw/zinc/03/48/59/135034859.db2.gz VMPOYKILKNKISG-NSHDSACASA-N 1 0 297.362 1.217 1 0 CDAFRO C=COCCn1c2ccccc2nc1N1CC[NH+](C)CC1 ZINC000038142546 174134562 /nfs/dbraw/zinc/13/45/62/174134562.db2.gz LLPDWIDIGAVASO-UHFFFAOYSA-N 1 0 286.379 1.948 1 0 CDAFRO O=C([O-])[C@H]1C[C@H]([C@@H]2CCCC[NH2+]2)C[N@@H+]2CCCC[C@@H]12 ZINC000001651294 560183340 /nfs/dbraw/zinc/18/33/40/560183340.db2.gz VFENFLGNSRQELY-XUXIUFHCSA-N 1 0 266.385 1.704 3 0 in-vitro CDAFRO c1cncc(-c2cncnc2NC2CC[NH2+]CC2)c1 ZINC000004258370 169950397 /nfs/dbraw/zinc/95/03/97/169950397.db2.gz KSYFHFRUUPWBAK-UHFFFAOYSA-N 1 0 255.325 1.703 1 0 CDAFRO c1cnc(-c2ccccc2OCC2=[NH+]CCN2)nc1 ZINC000013437813 170550209 /nfs/dbraw/zinc/55/02/09/170550209.db2.gz QFTZHTMOMYVJRT-UHFFFAOYSA-N 1 0 254.293 1.524 1 0 CDAFRO NC(=[NH2+])CCC[C@H]1C(=O)O[C@H]2Cc3ccccc3[C@H]12 ZINC000027436123 171517747 /nfs/dbraw/zinc/51/77/47/171517747.db2.gz UDPJIHBCWSWMHS-MBNYWOFBSA-N 1 0 258.321 1.974 1 0 CDAFRO C[NH2+][C@@H]1CCN(c2cc(NC3CCCC3)nc(N)n2)C1 ZINC000071342087 176130404 /nfs/dbraw/zinc/13/04/04/176130404.db2.gz KETALUMMYOPNQP-LLVKDONJSA-N 1 0 276.388 1.211 1 0 CDAFRO Cc1ccc(C2=NN(CN3CC[NH2+]CC3)C(=O)CC2)cc1 ZINC000049583158 524232045 /nfs/dbraw/zinc/23/20/45/524232045.db2.gz VDXRIERZLXIYKW-UHFFFAOYSA-N 1 0 286.379 1.184 1 0 CDAFRO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1C(=O)Oc1ccccc1)[NH2+]2 ZINC000261494638 571861046 /nfs/dbraw/zinc/86/10/46/571861046.db2.gz RERBBBLSJAMJFJ-ASEORRQLSA-N 1 0 289.331 1.522 1 0 endogenous,world CDAFRO O=C(c1ccc(Cl)o1)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000095576921 185010895 /nfs/dbraw/zinc/01/08/95/185010895.db2.gz AFIZEQKQIKDZQH-DTORHVGOSA-N 1 0 254.717 1.615 1 0 CDAFRO O=C1CS[C@H](c2ccccc2)N1CCN1CC[NH2+]CC1 ZINC000103180030 185814055 /nfs/dbraw/zinc/81/40/55/185814055.db2.gz GECVXOYFYGZDKD-OAHLLOKOSA-N 1 0 291.420 1.166 1 0 CDAFRO CNC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C)c1 ZINC000169317251 188657301 /nfs/dbraw/zinc/65/73/01/188657301.db2.gz PGAYLJVDCASINV-CYBMUJFWSA-N 1 0 295.383 1.484 1 0 CDAFRO COc1ccc2c3c1O[C@@H]1[C@H](O)CC=C4[C@@H](C2)[N@H+](C)CC[C@@]341 ZINC000000898731 533321939 /nfs/dbraw/zinc/32/19/39/533321939.db2.gz NNDKZTBFZTWKLA-HLNSBACISA-N 1 0 299.370 1.645 1 0 endogenous,in-man CDAFRO C[C@@H]1CCc2c(nc3ncnn3c2NCC[NH+](C)C)C1 ZINC000005000456 170052666 /nfs/dbraw/zinc/05/26/66/170052666.db2.gz CVDUUEWOYKMZLY-SNVBAGLBSA-N 1 0 274.372 1.223 3 0 CDAFRO CN1C[C@H](CC[NH+](C)C)Oc2ccncc2C1=S ZINC000005115434 170067054 /nfs/dbraw/zinc/06/70/54/170067054.db2.gz GTPMEASYQGIMLO-JTQLQIEISA-N 1 0 265.382 1.402 1 0 CDAFRO O=C(c1cc(Br)co1)N1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000095578161 185011288 /nfs/dbraw/zinc/01/12/88/185011288.db2.gz NMIYWOZAHQVTIW-OCAPTIKFSA-N 1 0 285.141 1.334 1 0 CDAFRO CN1CC[N@H+](Cc2cccc3ncccc23)C[C@H]1CCO ZINC000106692024 186132479 /nfs/dbraw/zinc/13/24/79/186132479.db2.gz XMIPMHIRFKIPPG-OAHLLOKOSA-N 1 0 285.391 1.733 3 0 CDAFRO Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)[NH2+]CC3 ZINC000006094132 170175766 /nfs/dbraw/zinc/17/57/66/170175766.db2.gz GJOVVPXDEXUSTC-OWCLPIDISA-N 1 0 259.349 1.853 1 0 endogenous,in-man CDAFRO COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)[NH2+]CC[C@]314 ZINC000095619110 295278543 /nfs/dbraw/zinc/27/85/43/295278543.db2.gz IKGNKASQBMZRJL-KOFBORESSA-N 1 0 287.359 1.383 1 0 world CDAFRO O=C1[C@H]2C[N@H+](Cc3ccoc3)C[C@@H]2CN1Cc1cccnc1 ZINC000299843893 333187731 /nfs/dbraw/zinc/18/77/31/333187731.db2.gz ZIYKRVCWFOWSOY-CVEARBPZSA-N 1 0 297.358 1.765 1 0 CDAFRO COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1C(=O)Oc1ccccc1)[NH2+]2 ZINC000031771186 571743112 /nfs/dbraw/zinc/74/31/12/571743112.db2.gz RERBBBLSJAMJFJ-SCUASFONSA-N 1 0 289.331 1.522 1 0 endogenous,world CDAFRO [NH3+]CCCCC(NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000069487685 574416127 /nfs/dbraw/zinc/41/61/27/574416127.db2.gz ASIOWJYFSWPSKC-LBPRGKRZSA-N 1 0 293.367 1.087 1 0 endogenous,in-vitro CDAFRO CC[N@@H+]1C[C@H]2[C@@H](C1)N(c1ncc(F)cn1)CC[C@H]2OC ZINC000096110971 256741047 /nfs/dbraw/zinc/74/10/47/256741047.db2.gz LLIVGSHZUIVNRY-YNEHKIRRSA-N 1 0 280.347 1.161 1 0 CDAFRO COc1cc2c(cc1OC)[C@H](O)[C@@H]([NH3+])CCCC2 ZINC000026648356 171494429 /nfs/dbraw/zinc/49/44/29/171494429.db2.gz YOTMNFUXXHIJQN-FZMZJTMJSA-N 1 0 251.326 1.791 1 0 CDAFRO CC1(C)N(O)C2=C(c3ccccc3C2=O)[N+](=O)C1(C)C ZINC000013468455 170552444 /nfs/dbraw/zinc/55/24/44/170552444.db2.gz NMLKZRZJMBRISB-UHFFFAOYSA-N 1 0 272.304 1.704 1 0 CDAFRO Nc1c(Cl)cc(C[C@@H]2CNC(=[NH2+])N=C2N)cc1Cl ZINC000013757692 170589431 /nfs/dbraw/zinc/58/94/31/170589431.db2.gz KRNGDRYDCZOGQG-ZCFIWIBFSA-N 1 0 286.166 1.839 1 0 CDAFRO C[NH+](C)CCCN1C(=O)[C@@H]2C=CC=C3C=CC=C1[C@H]32 ZINC000028713249 171572136 /nfs/dbraw/zinc/57/21/36/171572136.db2.gz PASSUCALQDKXLI-UKRRQHHQSA-N 1 0 256.349 1.963 1 0 CDAFRO O=C1CS[C@@H](c2ccccc2)N1CCN1CC[NH2+]CC1 ZINC000103180032 185813973 /nfs/dbraw/zinc/81/39/73/185813973.db2.gz GECVXOYFYGZDKD-HNNXBMFYSA-N 1 0 291.420 1.166 1 0 CDAFRO C[C@@H]1C[NH2+]C[C@@H]2Cc3ccc(Br)nc3N21 ZINC000028572467 171564654 /nfs/dbraw/zinc/56/46/54/171564654.db2.gz RWHZKUHKJJABFU-APPZFPTMSA-N 1 0 268.158 1.567 1 0 CDAFRO CC1(C)Oc2ccc(N)cc2[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000029346593 171594801 /nfs/dbraw/zinc/59/48/01/171594801.db2.gz VFYHCYFIMLMMKD-KGLIPLIRSA-N 1 0 262.353 1.938 1 0 CDAFRO C[N@@H+]1CCO[C@H]2CN(C(=O)Cc3cccs3)CC[C@@H]2C1 ZINC000299843261 333187972 /nfs/dbraw/zinc/18/79/72/333187972.db2.gz PKGFRYDXLLYEED-OCCSQVGLSA-N 1 0 294.420 1.470 1 0 CDAFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@H]2C=C[C@@H](O)[C@@H]3O5 ZINC000001611802 560182962 /nfs/dbraw/zinc/18/29/62/560182962.db2.gz BQJCRHHNABKAKU-NVBHZXBHSA-N 1 0 285.343 1.198 3 0 in-vitro CDAFRO O=C([O-])[C@H]1C[C@@H]([C@H]2CCCC[NH2+]2)C[N@@H+]2CCCC[C@@H]12 ZINC000003984025 560193051 /nfs/dbraw/zinc/19/30/51/560193051.db2.gz VFENFLGNSRQELY-RQJABVFESA-N 1 0 266.385 1.704 3 0 in-vitro CDAFRO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1C(=O)Oc1ccccc1)[NH2+]2 ZINC000031771185 571742951 /nfs/dbraw/zinc/74/29/51/571742951.db2.gz RERBBBLSJAMJFJ-DEQVHRJGSA-N 1 0 289.331 1.522 1 0 endogenous,world CDAFRO CO[C@@H]1C[C@H]([NH3+])[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O1 ZINC000256013213 190001688 /nfs/dbraw/zinc/00/16/88/190001688.db2.gz YHLKFUVZZXJDKE-ZUWCUPBKSA-N 1 0 265.309 1.189 3 0 CDAFRO CC(C)[N@@H+]1CCN(Cc2ccoc2)C[C@@H]1CCO ZINC000020454462 171208400 /nfs/dbraw/zinc/20/84/00/171208400.db2.gz OLQQIINMHKQLRX-AWEZNQCLSA-N 1 0 252.358 1.557 3 0 CDAFRO CC(C)C(=O)NCC(C)(C)[NH2+]C[C@@H](O)c1ccccc1 ZINC000040504716 174301025 /nfs/dbraw/zinc/30/10/25/174301025.db2.gz RPEYGQJNZBMKJD-CQSZACIVSA-N 1 0 278.396 1.860 1 0 CDAFRO CC(C)C(=O)NCC(C)(C)[NH2+]C[C@H](O)c1ccccc1 ZINC000040504713 174301170 /nfs/dbraw/zinc/30/11/70/174301170.db2.gz RPEYGQJNZBMKJD-AWEZNQCLSA-N 1 0 278.396 1.860 1 0 CDAFRO O=C1c2cccc3cnn(c32)CCN1[C@@H]1C[NH+]2CCC1CC2 ZINC000068249260 527127828 /nfs/dbraw/zinc/12/78/28/527127828.db2.gz MBYAMJFNDALRJQ-OAHLLOKOSA-N 1 0 296.374 1.586 1 0 CDAFRO CC(C)[C@H]([C@H](C)O)[C@H](O)C(=O)OC[C@@H]1CC[N@@H+]2CCC[C@@H]12 ZINC000095919376 560054521 /nfs/dbraw/zinc/05/45/21/560054521.db2.gz SEXUOFFXWJMRBB-LXFSFDBISA-N 1 0 299.411 1.028 1 0 biogenic,in-vitro CDAFRO CO[C@@H]1C=C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3C)[C@@H]1O5 ZINC000000967943 560180192 /nfs/dbraw/zinc/18/01/92/560180192.db2.gz FNAHUZTWOVOCTL-JVTPZNIGSA-N 1 0 299.370 1.852 1 0 in-vitro CDAFRO CN1CC[N@H+](Cc2cccc3ncccc23)C[C@@H]1CCO ZINC000020776986 171271973 /nfs/dbraw/zinc/27/19/73/171271973.db2.gz XMIPMHIRFKIPPG-HNNXBMFYSA-N 1 0 285.391 1.733 3 0 CDAFRO Cc1nc2nc(N3CC[NH+]4CCC3CC4)oc2cc1F ZINC000038236197 174137423 /nfs/dbraw/zinc/13/74/23/174137423.db2.gz NMVUENQHTGODKP-UHFFFAOYSA-N 1 0 276.315 1.955 1 0 CDAFRO C[NH2+]Cc1ccc(-n2cc3ccc(F)c(C(N)=O)c3n2)cc1 ZINC000045347306 175361122 /nfs/dbraw/zinc/36/11/22/175361122.db2.gz VAPIJKQVTBAYAU-UHFFFAOYSA-N 1 0 298.321 1.983 1 0 CDAFRO C[NH+](C)CCNC(=O)c1cc(-c2ccsc2)cnc1N ZINC000045373734 175365954 /nfs/dbraw/zinc/36/59/54/175365954.db2.gz USNUZPSIMQLTRZ-UHFFFAOYSA-N 1 0 290.392 1.684 1 0 CDAFRO CCC[NH2+]CCOC1=C(c2ccccc2)C(=O)OC1 ZINC000072173405 176333497 /nfs/dbraw/zinc/33/34/97/176333497.db2.gz JUSBCJCGJGFSGK-UHFFFAOYSA-N 1 0 261.321 1.971 1 0 CDAFRO O=C1CCCN1CCC1CCN([C@H]2CCC[NH2+]C2)CC1 ZINC000067868078 526974291 /nfs/dbraw/zinc/97/42/91/526974291.db2.gz UKBWHUVWGGVAJD-HNNXBMFYSA-N 1 0 279.428 1.463 1 0 CDAFRO CC(C)n1cnc2c1nc(NC1CC1)nc2NC(N)=[NH2+] ZINC000095590904 185013911 /nfs/dbraw/zinc/01/39/11/185013911.db2.gz AOFAENYLJJMMGS-UHFFFAOYSA-N 1 0 274.332 1.287 1 0 CDAFRO C[C@@H]1CN(c2cccc(C(=O)c3cccnc3N)n2)CC[NH2+]1 ZINC000084670601 135034313 /nfs/dbraw/zinc/03/43/13/135034313.db2.gz CDLLYTDVUFEPCD-LLVKDONJSA-N 1 0 297.362 1.088 1 0 CDAFRO O=C(Nc1ccccc1)[C@@H]1C[NH2+][C@H](C(=O)N2CCCC2)C1 ZINC000014949305 170649613 /nfs/dbraw/zinc/64/96/13/170649613.db2.gz ALOZALQLTPUKED-JSGCOSHPSA-N 1 0 287.363 1.226 1 0 CDAFRO CNC(=O)SCC[C@H](C[NH+](C)C)SC(=O)NC ZINC000103297109 185826980 /nfs/dbraw/zinc/82/69/80/185826980.db2.gz NDFLNBNFWOVDET-MRVPVSSYSA-N 1 0 279.431 1.452 1 0 CDAFRO CNc1ncc(-c2ccncc2)nc1N1CCC[N@H+](C)CC1 ZINC000045336853 175360921 /nfs/dbraw/zinc/36/09/21/175360921.db2.gz SROAKNMXBSZKON-UHFFFAOYSA-N 1 0 298.394 1.722 1 0 CDAFRO C[C@@H]1C[C@]23C4=CCC[N@H+]2CCC[C@@H]3[C@H](O)C[C@@H]4[C@@H]1O ZINC000095909319 560059818 /nfs/dbraw/zinc/05/98/18/560059818.db2.gz PXIJNOBGBVEBHU-KQXJLNRXSA-N 1 0 263.381 1.549 1 0 biogenic,in-vitro CDAFRO Cc1noc(C(=O)C[C@H]([NH3+])Cc2cc(F)ccc2F)n1 ZINC000040845942 581093234 /nfs/dbraw/zinc/09/32/34/581093234.db2.gz OHOWADHPVGTMDK-SNVBAGLBSA-N 1 0 281.262 1.799 1 0 CDAFRO COc1ccccc1OCCN1CC[C@@H]([NH+](C)C)C1 ZINC000020863310 390398004 /nfs/dbraw/zinc/39/80/04/390398004.db2.gz NAVRVEDESLKPDY-CYBMUJFWSA-N 1 0 264.369 1.710 1 0 CDAFRO CC(C)[NH2+]C[C@@H](O)COc1ccccc1/C=C\CO ZINC000040465705 174274424 /nfs/dbraw/zinc/27/44/24/174274424.db2.gz QUXFBSWPFXPQIO-BRLPQQTGSA-N 1 0 265.353 1.430 1 0 CDAFRO NC(=O)C[NH2+]C12C[C@H]3CC(C[C@@H](C1)c1ccccc13)O2 ZINC000045339211 175361209 /nfs/dbraw/zinc/36/12/09/175361209.db2.gz PZSBMWBRTBGWIS-FVGKDHOHSA-N 1 0 272.348 1.611 1 0 CDAFRO COc1ccc2oc(N3CC[NH+]4CCC3CC4)nc2n1 ZINC000045373617 175365306 /nfs/dbraw/zinc/36/53/06/175365306.db2.gz WJXIBLXJBTVURN-UHFFFAOYSA-N 1 0 274.324 1.516 1 0 CDAFRO C[N@@H+]1C[C@@H]2CCC[C@@]3(C1)C(=O)NC1(CCCCC1)N=C23 ZINC000005557930 290281072 /nfs/dbraw/zinc/28/10/72/290281072.db2.gz AYPMERHGGUTLLS-WFASDCNBSA-N 1 0 275.396 1.950 1 0 CDAFRO CC1=N[C@]2(CC[C@@H]3C[N@@H+](CC(C)C)C[C@H]32)C(=O)N1C ZINC000299842934 333187702 /nfs/dbraw/zinc/18/77/02/333187702.db2.gz KMHJMKSXALUHQX-NFAWXSAZSA-N 1 0 263.385 1.613 1 0 CDAFRO CS(=O)(=O)Nc1cccc2c1CCC[C@H]2C1=[NH+]CCN1 ZINC000013580276 518173186 /nfs/dbraw/zinc/17/31/86/518173186.db2.gz LKFPATSTESMUII-GFCCVEGCSA-N 1 0 293.392 1.480 1 0 CDAFRO CC1(C)O[C@@]2(C)CC[C@@H]1[C@]1([NH3+])[C@@H](CCO)C=C[C@@H]12 ZINC000085543327 290824149 /nfs/dbraw/zinc/82/41/49/290824149.db2.gz JGMNKFDMWLFDGY-FMKNKJFCSA-N 1 0 251.370 1.846 1 0 biogenic,in-vitro CDAFRO C[NH+](C)CC[C@](C(N)=O)(c1ccccc1)c1ccccn1 ZINC000013736676 170584360 /nfs/dbraw/zinc/58/43/60/170584360.db2.gz IWBKUAUZFFVJBO-KRWDZBQOSA-N 1 0 283.375 1.805 1 0 CDAFRO CC(=O)Nc1cccc(O[C@@H](C)C2=[NH+]CCN2)c1C ZINC000027705654 171529164 /nfs/dbraw/zinc/52/91/64/171529164.db2.gz HRJXBQUWYOVCOQ-JTQLQIEISA-N 1 0 261.325 1.722 1 0 CDAFRO Oc1cc(O)cc([C@H](O)C[NH2+]CCc2ccccc2)c1 ZINC000028652234 171569750 /nfs/dbraw/zinc/56/97/50/171569750.db2.gz IQFFDUZWXIAVOU-MRXNPFEDSA-N 1 0 273.332 1.964 1 0 CDAFRO C=COC(=O)c1cccc(OC[C@H](O)C[NH2+]C(C)C)c1 ZINC000029213123 171589658 /nfs/dbraw/zinc/58/96/58/171589658.db2.gz BCDXXUJVAGPTTR-CYBMUJFWSA-N 1 0 279.336 1.725 1 0 CDAFRO Cc1nnc2c3c(nc(Cc4ccccc4)n12)CC[NH2+]CC3 ZINC000045291337 175353857 /nfs/dbraw/zinc/35/38/57/175353857.db2.gz BNWRHXNSEMHGSE-UHFFFAOYSA-N 1 0 293.374 1.712 1 0 CDAFRO CC(=O)Nc1ccc(OC(=O)CC[NH+](C)C)cc1 ZINC000072120548 176319649 /nfs/dbraw/zinc/31/96/49/176319649.db2.gz HAHDDRXZCPVGMC-UHFFFAOYSA-N 1 0 250.298 1.502 1 0 CDAFRO c1ncc(N2CCOCC2)cc1OC[C@@H]1CCC[NH2+]1 ZINC000064540181 526613667 /nfs/dbraw/zinc/61/36/67/526613667.db2.gz AIBRQAFJSMOMGC-LBPRGKRZSA-N 1 0 263.341 1.049 1 0 CDAFRO O=S1(=O)C[C@H]([NH+]2CCCCC2)CN1C1CCCCC1 ZINC000095604614 185015599 /nfs/dbraw/zinc/01/55/99/185015599.db2.gz FYXCJZOSUJMTBG-CQSZACIVSA-N 1 0 286.441 1.819 3 0 CDAFRO C[NH2+]C1CN(c2nc(N)nc3cc(C4CC4)ccc32)C1 ZINC000096906171 185127645 /nfs/dbraw/zinc/12/76/45/185127645.db2.gz ZFCRJYPCIGHGNV-UHFFFAOYSA-N 1 0 269.352 1.497 1 0 CDAFRO C[N@@H+]1CC=C2C=C[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5 ZINC000096909149 185128453 /nfs/dbraw/zinc/12/84/53/185128453.db2.gz DCTYLUGSQGFRNN-DAXOMENPSA-N 1 0 297.310 1.848 1 0 CDAFRO COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2[N@@H+]1CC1CC1 ZINC000008679975 170345280 /nfs/dbraw/zinc/34/52/80/170345280.db2.gz QBFXJTYPVLKIPY-XQHKEYJVSA-N 1 0 253.342 1.173 1 0 CDAFRO Brc1cncc(N2C[C@@H]3C[NH2+]C[C@@H]32)c1 ZINC000028865858 171578767 /nfs/dbraw/zinc/57/87/67/171578767.db2.gz OGULMRQWNAMFPB-XVKPBYJWSA-N 1 0 254.131 1.252 1 0 CDAFRO COC(=O)[C@@]1(O)[C@@H](c2ccccc2)[NH2+][C@]2(C)CCC[C@@H]21 ZINC000031898885 171656733 /nfs/dbraw/zinc/65/67/33/171656733.db2.gz QGHFEMXCFXYVOM-XNISGKROSA-N 1 0 275.348 1.794 1 0 CDAFRO Nc1nc2c3ccccc3oc2c(N2C[C@@H]3C[C@H]2C[NH2+]3)n1 ZINC000073385858 176469860 /nfs/dbraw/zinc/46/98/60/176469860.db2.gz ZHJXZLVRJAMDTF-IUCAKERBSA-N 1 0 281.319 1.509 1 0 CDAFRO O=C1[C@H]2C[N@H+](Cc3ccoc3)C[C@@H]2CN1Cc1ccncc1 ZINC000299842387 333187862 /nfs/dbraw/zinc/18/78/62/333187862.db2.gz ONZIIYACBFUICJ-CVEARBPZSA-N 1 0 297.358 1.765 1 0 CDAFRO