smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@H](NC(=O)C1([NH3+])CC1)c1nnc2n1CC[NH2+]CC2 ZINC000067894368 351613416 /nfs/dbraw/zinc/61/34/16/351613416.db2.gz UXTJNFBJQVUDLK-NSHDSACASA-N 2 0 292.387 -0.272 50 0 CBAARP CN(CC1CC[NH+](CCO)CC1)C(=O)[C@@H]1C[C@H]([NH3+])CN1C ZINC000067643118 351609170 /nfs/dbraw/zinc/60/91/70/351609170.db2.gz BXWIKULCSBZFGC-KBPBESRZSA-N 2 0 298.431 -0.820 50 0 CBAARP C[C@@H]1CN(C(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)C[C@H](C)[NH2+]1 ZINC000246672404 352335794 /nfs/dbraw/zinc/33/57/94/352335794.db2.gz FPLDUPDDMDKRTA-XQQFMLRXSA-N 2 0 296.415 -0.395 50 0 CBAARP C[C@H](NC(=O)[C@@H]1C[C@H](O)C[NH2+]1)C(C)(C)C[NH+](C)C ZINC000299741693 352727794 /nfs/dbraw/zinc/72/77/94/352727794.db2.gz AESCEBCXMJQVGU-DCAQKATOSA-N 2 0 257.378 -0.198 50 0 CBAARP O=C([C@@H]1C[NH2+]CCO1)N1CC[NH+](CC2CCC2)CC1 ZINC000584903124 355045647 /nfs/dbraw/zinc/04/56/47/355045647.db2.gz CEWZNESYTZVCSR-ZDUSSCGKSA-N 2 0 267.373 -0.081 50 0 CBAARP [NH3+]C[C@@]1(O)C2CN3CC1(c1ccccc1)C[N@H+](C2)CC3 ZINC000022457824 372757561 /nfs/dbraw/zinc/75/75/61/372757561.db2.gz NVWYIFXXNZSWJO-UYSNPLJNSA-N 2 0 273.380 -0.125 50 0 CBAARP CN1CC[NH+](C)CCOCCOCC[N@@H+](C)CC1 ZINC000019228133 372757983 /nfs/dbraw/zinc/75/79/83/372757983.db2.gz RIZFIFAJOUNNHG-UHFFFAOYSA-N 2 0 259.394 -0.171 50 0 CBAARP C[NH+](C)CCN1CCC[NH2+]CCNCCC[NH2+]CC1 ZINC000038877121 174158787 /nfs/dbraw/zinc/15/87/87/174158787.db2.gz XHRVSVRQWWUIKJ-UHFFFAOYSA-N 3 0 271.453 -0.587 50 0 CBAARP Cc1cc[nH+]c(NCCNC(=O)c2cn(CC[NH3+])nn2)c1 ZINC000077357644 177256958 /nfs/dbraw/zinc/25/69/58/177256958.db2.gz SZTZBFMORITMPF-UHFFFAOYSA-N 2 0 289.343 -0.218 50 0 CBAARP CCN(CC[NH+](C)C)C(=O)c1cn(CC[NH3+])nn1 ZINC000077376952 177260329 /nfs/dbraw/zinc/26/03/29/177260329.db2.gz JJARJVGVKXBUBU-UHFFFAOYSA-N 2 0 254.338 -0.740 50 0 CBAARP C[NH+](C)CCN1CCN(C(=O)[C@H]2C=CC[NH2+]2)CCC1=O ZINC000670448089 544791858 /nfs/dbraw/zinc/79/18/58/544791858.db2.gz HYQBPTGIPLHXPU-GFCCVEGCSA-N 2 0 280.372 -0.863 50 0 CBAARP O=C(C[C@H]1C[NH2+]CCO1)NCC[NH+]1CCCCC1 ZINC000091311091 295547829 /nfs/dbraw/zinc/54/78/29/295547829.db2.gz IJVBXABTONISTH-LBPRGKRZSA-N 2 0 255.362 -0.033 50 0 CBAARP [NH3+]CCn1cc(C(=O)N2CCC[C@]3(CC[NH2+]C3)C2)nn1 ZINC000067691602 303390509 /nfs/dbraw/zinc/39/05/09/303390509.db2.gz ABQKEFXNYGHZJQ-CYBMUJFWSA-N 2 0 278.360 -0.548 50 0 CBAARP CN1CC[NH+](CC2(CNC(=O)[C@H]3C=CC[NH2+]3)CC2)CC1 ZINC000534593374 328318817 /nfs/dbraw/zinc/31/88/17/328318817.db2.gz LJEMRPHXNPRODY-CYBMUJFWSA-N 2 0 278.400 -0.342 50 0 CBAARP Cn1ccnc1CN1CCN(C(=O)[C@H]2C=CC[NH2+]2)CC1 ZINC000534659619 328342329 /nfs/dbraw/zinc/34/23/29/328342329.db2.gz COZIJPBRLPIYAZ-GFCCVEGCSA-N 2 0 275.356 -0.408 50 0 CBAARP [NH3+]CCN(Cc1ccccc1)S(=O)(=O)N1CC[NH2+]CC1 ZINC000864094442 583873843 /nfs/dbraw/zinc/87/38/43/583873843.db2.gz VZOHLSWVMARTDU-UHFFFAOYSA-N 2 0 298.412 -0.403 50 0 CBAARP [NH3+]CCOC(=O)c1ccccc1C(=O)OCC[NH3+] ZINC000003158918 655995816 /nfs/dbraw/zinc/99/58/16/655995816.db2.gz VXIRUYMGETUJSC-UHFFFAOYSA-N 2 0 252.270 -0.082 50 0 CBAARP NC(=O)CCNC(=O)[C@@]12C[NH2+]C[C@@H]1C[N@@H+](C1CCCC1)C2 ZINC000065454564 790344430 /nfs/dbraw/zinc/34/44/30/790344430.db2.gz UDPFDWPXHMVIFY-IAQYHMDHSA-N 2 0 294.399 -0.558 50 0 CBAARP CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)CN(C)C1CC[NH2+]CC1 ZINC000823350063 790842912 /nfs/dbraw/zinc/84/29/12/790842912.db2.gz BGFQTQPVTILHEC-KBPBESRZSA-N 2 0 298.431 -0.495 50 0 CBAARP C[NH+](C)CC1(O)CCN(C(=O)C[N@@H+]2CCC[C@@H](O)C2)CC1 ZINC000823684353 790848533 /nfs/dbraw/zinc/84/85/33/790848533.db2.gz QYIKSSAPCKHMCG-CYBMUJFWSA-N 2 0 299.415 -0.642 50 0 CBAARP CN(C)C1=NC2(CC[NH+](CCc3ncc[nH]3)CC2)C(=O)N1 ZINC000823652406 790848648 /nfs/dbraw/zinc/84/86/48/790848648.db2.gz VIYHLGHBOBPPRP-UHFFFAOYSA-N 2 0 290.371 -0.166 50 0 CBAARP C[N@@H+]1CCCC[C@H]1CC(=O)NCCN1CC[NH2+]CC1 ZINC000827807192 790869601 /nfs/dbraw/zinc/86/96/01/790869601.db2.gz OPRWTMZYPNHBHD-ZDUSSCGKSA-N 2 0 268.405 -0.118 50 0 CBAARP C[C@H]1C[NH2+]CCN1C(=O)[C@H]1CC(=O)N(CC[NH+](C)C)C1 ZINC000126374959 187235880 /nfs/dbraw/zinc/23/58/80/187235880.db2.gz TULXAWIETMWDIR-RYUDHWBXSA-N 2 0 282.388 -0.783 50 0 CBAARP CCc1cc(N2C[C@H]([NH3+])C[C@H]2C(=O)NC)nc(N(C)C)[nH+]1 ZINC000091364668 180142667 /nfs/dbraw/zinc/14/26/67/180142667.db2.gz YSBOLLFAOWIFHU-KOLCDFICSA-N 2 0 292.387 -0.243 50 0 CBAARP C[NH+]1CCN(c2ccc(N3CC[NH2+]CC3)nn2)CC1 ZINC000026444418 351366925 /nfs/dbraw/zinc/36/69/25/351366925.db2.gz SKGTXMATLZKJPG-UHFFFAOYSA-N 2 0 262.361 -0.362 50 0 CBAARP C[NH+]1CCC2(CC1)NC(=O)C1=C(C[N@H+](C)CC1)N2 ZINC000020268135 351353778 /nfs/dbraw/zinc/35/37/78/351353778.db2.gz ORSVCYWWCJMIQX-UHFFFAOYSA-N 2 0 250.346 -0.283 50 0 CBAARP C[N@H+](CCN1C(=O)CNC1=O)CC1CC[NH+](CCO)CC1 ZINC000075603059 351668513 /nfs/dbraw/zinc/66/85/13/351668513.db2.gz LUHVZJOBHGSOGK-UHFFFAOYSA-N 2 0 298.387 -0.826 50 0 CBAARP C[C@@H]1C[C@H](NC(=O)[C@H]2C[C@H](O)C[NH2+]2)C[N@@H+]1C1CC1 ZINC000299741734 352728074 /nfs/dbraw/zinc/72/80/74/352728074.db2.gz AKAPOVFZMYPARN-LLHIFLOGSA-N 2 0 253.346 -0.549 50 0 CBAARP O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000225550608 304378851 /nfs/dbraw/zinc/37/88/51/304378851.db2.gz IEOVCMRUMLQUTG-UPJWGTAASA-N 2 0 267.373 -0.204 50 0 CBAARP O=C([C@H]1C[NH2+]CCO1)N1CC[NH+](CC2CC2)CC1 ZINC000043798818 175106573 /nfs/dbraw/zinc/10/65/73/175106573.db2.gz RGYKDYHUPXOTHM-GFCCVEGCSA-N 2 0 253.346 -0.471 50 0 CBAARP O[C@]1(C[NH2+]CCc2nc(-c3cccnc3)n[nH]2)CC[NH2+]C1 ZINC000077407965 177264130 /nfs/dbraw/zinc/26/41/30/177264130.db2.gz WCZJPMADNUIFPX-AWEZNQCLSA-N 2 0 288.355 -0.277 50 0 CBAARP O=C(C[NH+]1CCC2(CC1)C[NH2+]CCO2)NC[C@H]1CCCO1 ZINC000534578250 328311102 /nfs/dbraw/zinc/31/11/02/328311102.db2.gz FYPHYCJFLYEQGF-CYBMUJFWSA-N 2 0 297.399 -0.264 50 0 CBAARP O=S(=O)(NCc1ccc2c(c1)C[NH2+]C2)N1CC[NH2+]CC1 ZINC000864094430 583873958 /nfs/dbraw/zinc/87/39/58/583873958.db2.gz VEZBLAZCUISRJK-UHFFFAOYSA-N 2 0 296.396 -0.471 50 0 CBAARP CC1(C)C[C@H](O)CC[N@H+](CC(=O)N2CC[NH2+]CC2)C1 ZINC000952968541 614778021 /nfs/dbraw/zinc/77/80/21/614778021.db2.gz HIEHZIXYUDCWPO-GFCCVEGCSA-N 2 0 269.389 -0.099 50 0 CBAARP O=C([C@@H]1CC2(C[NH2+]1)CC[NH2+]CC2)N1CC(n2cccn2)C1 ZINC000072129626 790352754 /nfs/dbraw/zinc/35/27/54/790352754.db2.gz CJPLRZWQEZAHAR-ZDUSSCGKSA-N 2 0 289.383 -0.002 50 0 CBAARP C[NH+](C)CC1(O)CCN(C(=O)C[N@@H+]2CCC[C@H](O)C2)CC1 ZINC000823684358 790848599 /nfs/dbraw/zinc/84/85/99/790848599.db2.gz QYIKSSAPCKHMCG-ZDUSSCGKSA-N 2 0 299.415 -0.642 50 0 CBAARP C[N@@H+]1CCOC[C@H](CNC(=O)C2CC[NH2+]CC2)C1 ZINC000823801382 790855169 /nfs/dbraw/zinc/85/51/69/790855169.db2.gz YIAMILPPBXCJKY-LLVKDONJSA-N 2 0 255.362 -0.320 50 0 CBAARP O=C(CCCN1CCOCC1)N1CCC[NH2+]CC1 ZINC000827963945 790873860 /nfs/dbraw/zinc/87/38/60/790873860.db2.gz RGWIYISYSAZTQE-UHFFFAOYSA-N 2 0 255.362 -0.079 50 0 CBAARP C[NH+](C)[C@@H]1C[C@@H](CO)N(C(=O)[C@@H]2CCC[N@@H+]2C)C1 ZINC000952862291 790934610 /nfs/dbraw/zinc/93/46/10/790934610.db2.gz OHJMGOODQKCQTN-WOPDTQHZSA-N 2 0 255.362 -0.396 50 0 CBAARP NC(=O)c1ccc[n+](CCC[n+]2cccc(C(N)=O)c2)c1 ZINC000003023152 351311142 /nfs/dbraw/zinc/31/11/42/351311142.db2.gz SELAYBBGWDVGIP-UHFFFAOYSA-P 2 0 286.335 -0.450 50 0 CBAARP C[C@@H](O)[C@H]([NH2+]Cc1ccc(OCC[NH+](C)C)cc1)C(N)=O ZINC000032603438 351379236 /nfs/dbraw/zinc/37/92/36/351379236.db2.gz WWKMBGKYJCWWML-RISCZKNCSA-N 2 0 295.383 -0.049 50 0 CBAARP CC(C)C[N@@H+]1CCN2C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]2C1 ZINC000014742686 351340904 /nfs/dbraw/zinc/34/09/04/351340904.db2.gz BTCVKWTUTDCRHK-QWHCGFSZSA-N 2 0 296.415 -0.217 50 0 CBAARP CN(C[C@@H]1CCC[N@@H+]1C)c1nc2c(c(=O)[nH]1)CC[NH2+]CC2 ZINC000063855795 351584862 /nfs/dbraw/zinc/58/48/62/351584862.db2.gz FUBRJXGXUIWQBU-NSHDSACASA-N 2 0 291.399 -0.012 50 0 CBAARP O=C(CN1CC[NH2+]CC1)N1CC[C@]2(C1)CCC[NH2+]C2 ZINC000071315538 351643354 /nfs/dbraw/zinc/64/33/54/351643354.db2.gz FITADOHBOMXRPP-CQSZACIVSA-N 2 0 266.389 -0.506 50 0 CBAARP Cc1nc2c(c(N3C[C@H](O)[C@@H]([NH+](C)C)C3)n1)CC[NH2+]CC2 ZINC000072480593 351648381 /nfs/dbraw/zinc/64/83/81/351648381.db2.gz KDECINHJFPOPPP-KBPBESRZSA-N 2 0 291.399 -0.416 50 0 CBAARP CCN1C(=O)N(CC[NH+](C)C)C(=O)C12CC[NH2+]CC2 ZINC000299780334 352730295 /nfs/dbraw/zinc/73/02/95/352730295.db2.gz NDPQYGPOZCAGAQ-UHFFFAOYSA-N 2 0 268.361 -0.046 50 0 CBAARP [NH3+]Cc1cccc(NC(=O)N[C@@H]2C[NH2+]CC[C@H]2O)c1 ZINC000299796873 200877721 /nfs/dbraw/zinc/87/77/21/200877721.db2.gz SOQPUVSDDDMHCT-VXGBXAGGSA-N 2 0 264.329 -0.010 50 0 CBAARP O=C([C@H]1C[NH2+]CCO1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000215032656 296137922 /nfs/dbraw/zinc/13/79/22/296137922.db2.gz QEUYZUJCPQODJP-CYBMUJFWSA-N 2 0 276.340 -0.281 50 0 CBAARP C[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)CC[NH2+]1 ZINC000188426241 220231152 /nfs/dbraw/zinc/23/11/52/220231152.db2.gz VNXOOMUXERVAFR-VXGBXAGGSA-N 2 0 282.388 -0.783 50 0 CBAARP O[C@H](C[NH2+]CCN1CC[NH2+]CC1)COc1ccccc1 ZINC000020130719 171019319 /nfs/dbraw/zinc/01/93/19/171019319.db2.gz HYMVRSMWJNVLAP-CQSZACIVSA-N 2 0 279.384 -0.079 50 0 CBAARP COC[C@H](O)C[NH+]1CCN(CC[NH+]2CCCC2)CC1 ZINC000072405553 176397712 /nfs/dbraw/zinc/39/77/12/176397712.db2.gz KYCIDTSKFYLKPK-CQSZACIVSA-N 2 0 271.405 -0.293 50 0 CBAARP C[NH+](C)CCN1CCN(C(=O)[C@@H]2C=CC[NH2+]2)CCC1=O ZINC000670448090 544792764 /nfs/dbraw/zinc/79/27/64/544792764.db2.gz HYQBPTGIPLHXPU-LBPRGKRZSA-N 2 0 280.372 -0.863 50 0 CBAARP [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000002043137 303375868 /nfs/dbraw/zinc/37/58/68/303375868.db2.gz NVGBPTNZLWRQSY-UWVGGRQHSA-N 2 0 274.365 -0.859 50 0 endogenous,in-man CBAARP [NH3+][C@@H]1CCCCCC[C@H]1C(=O)NCC1(O)C[NH2+]C1 ZINC000888096340 584483024 /nfs/dbraw/zinc/48/30/24/584483024.db2.gz BFTHKIOGERPGBF-GHMZBOCLSA-N 2 0 255.362 -0.265 50 0 CBAARP OC[C@@H]1CCCN(CC[NH2+]C[C@H]2[C@@H]3C[NH2+]C[C@H]23)C1 ZINC000952980541 658361127 /nfs/dbraw/zinc/36/11/27/658361127.db2.gz XCTGPFMFFFXIGC-SYQHCUMBSA-N 2 0 253.390 -0.254 50 0 CBAARP C[NH+]1CCC(C)(C(=O)NC[C@@]2(O)CCC[NH2+]C2)CC1 ZINC000823759373 790852713 /nfs/dbraw/zinc/85/27/13/790852713.db2.gz BYHUOADFCBLELE-CQSZACIVSA-N 2 0 269.389 -0.051 50 0 CBAARP CN(CC(=O)NC[C@@H](O)C[NH+]1CCCC1)C1CC[NH2+]CC1 ZINC000828588538 790879189 /nfs/dbraw/zinc/87/91/89/790879189.db2.gz MXVOFPLVEWNSPS-CQSZACIVSA-N 2 0 298.431 -0.757 50 0 CBAARP C[C@@H](CN1CC[NH+](C)CC1)[NH2+]CC1CC[NH+](CCO)CC1 ZINC000828759857 790896066 /nfs/dbraw/zinc/89/60/66/790896066.db2.gz KWDFMBPWFNTASL-HNNXBMFYSA-N 3 0 298.475 -0.084 50 0 CBAARP C[NH+]1CCN(c2ccc(N3CC[NH+](C)CC3)nn2)CC1 ZINC000000190765 351299593 /nfs/dbraw/zinc/29/95/93/351299593.db2.gz DLFYGNITRKFJBJ-UHFFFAOYSA-N 2 0 276.388 -0.020 50 0 CBAARP C1COCCOCC[NH2+]CCOCCOCC[NH2+]1 ZINC000003882808 351315548 /nfs/dbraw/zinc/31/55/48/351315548.db2.gz NLMDJJTUQPXZFG-UHFFFAOYSA-N 2 0 262.350 -0.754 50 0 CBAARP C[NH+](C)CCNC(=O)c1cn(C[C@@H]2CCC[NH2+]C2)nn1 ZINC000065470457 351591786 /nfs/dbraw/zinc/59/17/86/351591786.db2.gz BJAXEIKPLKRPQI-LLVKDONJSA-N 2 0 280.376 -0.431 50 0 CBAARP C[NH2+]CCN1C(=O)CC[C@H]2CN(C(=O)C[NH+](C)C)CC[C@H]21 ZINC000072431931 351647152 /nfs/dbraw/zinc/64/71/52/351647152.db2.gz ABFPUFKHBXYZMC-QWHCGFSZSA-N 2 0 296.415 -0.393 50 0 CBAARP CN1CCC[N@H+](CCO)CCN(C)CCC[NH+](C)CC1 ZINC000068606228 351620412 /nfs/dbraw/zinc/62/04/12/351620412.db2.gz VFFNAZJTSIANBV-UHFFFAOYSA-N 2 0 286.464 -0.130 50 0 CBAARP O=C(NCCCC[NH+]1CCOCC1)[C@H]1CCC[NH2+]1 ZINC000075245289 351666476 /nfs/dbraw/zinc/66/64/76/351666476.db2.gz MOTQRTKFLGYUMZ-GFCCVEGCSA-N 2 0 255.362 -0.033 50 0 CBAARP O=C(NCCCC[NH+]1CCOCC1)[C@@H]1CCC[NH2+]1 ZINC000075245290 351666855 /nfs/dbraw/zinc/66/68/55/351666855.db2.gz MOTQRTKFLGYUMZ-LBPRGKRZSA-N 2 0 255.362 -0.033 50 0 CBAARP O=C1C[C@H]([NH2+]C2CCOCC2)CN1CCN1CCOCC1 ZINC000178907183 352085801 /nfs/dbraw/zinc/08/58/01/352085801.db2.gz UXMNRHHCMURFGK-AWEZNQCLSA-N 2 0 297.399 -0.312 50 0 CBAARP O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CCC[C@H]([NH+]2CCCC2)C1 ZINC000037824271 296072095 /nfs/dbraw/zinc/07/20/95/296072095.db2.gz IEOVCMRUMLQUTG-AVGNSLFASA-N 2 0 267.373 -0.204 50 0 CBAARP C[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)C[C@@H](C)[NH2+]1 ZINC000153731856 372806643 /nfs/dbraw/zinc/80/66/43/372806643.db2.gz FPLDUPDDMDKRTA-JHJVBQTASA-N 2 0 296.415 -0.395 50 0 CBAARP CC[C@@H](C)[NH2+]CC(=O)NCCNC(=O)C[NH2+][C@H](C)CC ZINC000006540808 170211792 /nfs/dbraw/zinc/21/17/92/170211792.db2.gz LWTSIRLKGMVTDI-VXGBXAGGSA-N 2 0 286.420 -0.005 50 0 CBAARP CC(C)[N@@H+]1CC[C@@H](CNC(=O)CN2CC[NH2+]CC2)C1 ZINC000044364703 175167909 /nfs/dbraw/zinc/16/79/09/175167909.db2.gz BYEQUQPJAILLKG-ZDUSSCGKSA-N 2 0 268.405 -0.262 50 0 CBAARP Cn1ccnc1SCC[NH2+]C[C@]1(O)CC[NH2+]C1 ZINC000077455048 177270639 /nfs/dbraw/zinc/27/06/39/177270639.db2.gz BMMVGTUCRJXUSY-NSHDSACASA-N 2 0 256.375 -0.174 50 0 CBAARP [NH3+]CCn1cc(C(=O)N2CCC[C@@]3(CC[NH2+]C3)C2)nn1 ZINC000067691605 303390518 /nfs/dbraw/zinc/39/05/18/303390518.db2.gz ABQKEFXNYGHZJQ-ZDUSSCGKSA-N 2 0 278.360 -0.548 50 0 CBAARP CO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)CN1CCC[NH+](C)CC1 ZINC000534653346 328338573 /nfs/dbraw/zinc/33/85/73/328338573.db2.gz APEOXVWVOXSGNS-STQMWFEESA-N 2 0 284.404 -0.931 50 0 CBAARP O=C(NCC1(O)C[NH2+]C1)[C@@H]1C[C@@H]2CCCC[C@H]2[NH2+]1 ZINC000888096347 584483087 /nfs/dbraw/zinc/48/30/87/584483087.db2.gz BUQVCJKJRBPZIX-AXFHLTTASA-N 2 0 253.346 -0.642 50 0 CBAARP OC[C@H]1CCCCN1CC[NH2+]C[C@H]1[C@@H]2C[NH2+]C[C@H]12 ZINC000952990313 658360030 /nfs/dbraw/zinc/36/00/30/658360030.db2.gz URQJKBXEJKYRAQ-SYQHCUMBSA-N 2 0 253.390 -0.112 50 0 CBAARP [NH3+][C@@H]1CCCC[C@H]1NC(=O)[C@H]1CC(=O)N(C2C[NH2+]C2)C1 ZINC000952963259 658360851 /nfs/dbraw/zinc/36/08/51/658360851.db2.gz FAMKOLIMQYBYDZ-MVWJERBFSA-N 2 0 280.372 -0.807 50 0 CBAARP COCCNc1nc2c(c(N3CC([NH3+])C3)n1)CC[NH2+]CC2 ZINC000072421740 790355100 /nfs/dbraw/zinc/35/51/00/790355100.db2.gz PEILQVSBDGVNIH-UHFFFAOYSA-N 2 0 292.387 -0.630 50 0 CBAARP CC[C@@H]([NH3+])C(=O)N(C)CCCN1CC[NH+](C)CC1 ZINC000152874482 351941550 /nfs/dbraw/zinc/94/15/50/351941550.db2.gz ZZTMQLPHHGQLQI-GFCCVEGCSA-N 2 0 256.394 -0.180 50 0 CBAARP OCC(CO)[NH2+][C@H]([C@H]1C[C@H](O)C1)C1CC[NH2+]CC1 ZINC000244619965 352316937 /nfs/dbraw/zinc/31/69/37/352316937.db2.gz FJKGSKLMZIMSJP-DRZSPHRISA-N 2 0 258.362 -0.932 50 0 CBAARP Cc1cc(C)nc(CCNC(=O)[C@H]([NH3+])CCC[NH3+])n1 ZINC000244774131 352317578 /nfs/dbraw/zinc/31/75/78/352317578.db2.gz POKDTCNVWLKIAI-LLVKDONJSA-N 2 0 265.361 -0.182 50 0 CBAARP O=C([C@@H]1COCCN1)N1CCC[C@@H](C[NH+]2CCOCC2)C1 ZINC000237958906 352312413 /nfs/dbraw/zinc/31/24/13/352312413.db2.gz AVISHEMOTVFOGV-KBPBESRZSA-N 2 0 297.399 -0.454 50 0 CBAARP C[NH+](C)[C@H]1CN(C(=O)C[NH+]2CCCCCC2)C[C@@H]1O ZINC000584901257 355045657 /nfs/dbraw/zinc/04/56/57/355045657.db2.gz JEDUVIBNFFUPPI-STQMWFEESA-N 2 0 269.389 -0.004 50 0 CBAARP O=C(NC1CC[NH+](CCO)CC1)[C@H]1CC12CC[NH2+]CC2 ZINC000584892116 355043969 /nfs/dbraw/zinc/04/39/69/355043969.db2.gz AOXSKZAFSAVYKA-CYBMUJFWSA-N 2 0 281.400 -0.051 50 0 CBAARP O=C(NC1CC[NH+](CCO)CC1)[C@@H]1CC12CC[NH2+]CC2 ZINC000584892117 355044141 /nfs/dbraw/zinc/04/41/41/355044141.db2.gz AOXSKZAFSAVYKA-ZDUSSCGKSA-N 2 0 281.400 -0.051 50 0 CBAARP CN1CCC[NH2+]CCN(CCC[NH3+])CCC[N@H+](C)CC1 ZINC000068605126 372765360 /nfs/dbraw/zinc/76/53/60/372765360.db2.gz UOSPMZMXRWYJDM-UHFFFAOYSA-N 3 0 285.480 -0.116 50 0 CBAARP CC[C@H](C)[NH2+]CC(=O)NCCNC(=O)C[NH2+][C@@H](C)CC ZINC000006541808 170211898 /nfs/dbraw/zinc/21/18/98/170211898.db2.gz LWTSIRLKGMVTDI-RYUDHWBXSA-N 2 0 286.420 -0.005 50 0 CBAARP O=C([C@@H]1C[NH2+]CCO1)N1CC[NH+](CC2CC2)CC1 ZINC000043798816 175106129 /nfs/dbraw/zinc/10/61/29/175106129.db2.gz RGYKDYHUPXOTHM-LBPRGKRZSA-N 2 0 253.346 -0.471 50 0 CBAARP Cn1ccnc1SCC[NH2+]C[C@@]1(O)CC[NH2+]C1 ZINC000077455051 177270526 /nfs/dbraw/zinc/27/05/26/177270526.db2.gz BMMVGTUCRJXUSY-LLVKDONJSA-N 2 0 256.375 -0.174 50 0 CBAARP O=C(N[C@H]1COC[C@@H]1[NH+]1CCCC1)C1CC[NH2+]CC1 ZINC000534582560 328312456 /nfs/dbraw/zinc/31/24/56/328312456.db2.gz GEEGSFLXRBQPNZ-STQMWFEESA-N 2 0 267.373 -0.035 50 0 CBAARP [NH3+][C@H]1CCCCCC[C@@H]1C(=O)NCC1(O)C[NH2+]C1 ZINC000888096342 584483124 /nfs/dbraw/zinc/48/31/24/584483124.db2.gz BFTHKIOGERPGBF-QWRGUYRKSA-N 2 0 255.362 -0.265 50 0 CBAARP OC[C@H]1CCCN(CC[NH2+]C[C@H]2[C@@H]3C[NH2+]C[C@H]23)C1 ZINC000952980549 658360421 /nfs/dbraw/zinc/36/04/21/658360421.db2.gz XCTGPFMFFFXIGC-XDQVBPFNSA-N 2 0 253.390 -0.254 50 0 CBAARP Cc1nnsc1CN(C)C(=O)C12C[NH2+]CC1C[NH2+]C2 ZINC000065403258 790344298 /nfs/dbraw/zinc/34/42/98/790344298.db2.gz KQMVNAIRZOMMNS-UHFFFAOYSA-N 2 0 281.385 -0.386 50 0 CBAARP O=C(C[N@H+]1CCC[C@H](O)C1)N1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000828627465 790878732 /nfs/dbraw/zinc/87/87/32/790878732.db2.gz YQUJJCNADXOWOE-PDWCTOEPSA-N 2 0 279.384 -0.348 50 0 CBAARP [NH3+]C[C@H]1CN(c2ncnc3c2CC[NH2+]CC3)CCO1 ZINC000072422093 136481738 /nfs/dbraw/zinc/48/17/38/136481738.db2.gz ZIJUQZFGOMDCSN-JTQLQIEISA-N 2 0 263.345 -0.671 50 0 CBAARP [NH3+]C[C@@H]1CN(c2ncnc3c2CC[NH2+]CC3)CCO1 ZINC000072422092 351646529 /nfs/dbraw/zinc/64/65/29/351646529.db2.gz ZIJUQZFGOMDCSN-SNVBAGLBSA-N 2 0 263.345 -0.671 50 0 CBAARP CN1CCC[N@H+](C)CCN(CC(N)=O)CCC[NH+](C)CC1 ZINC000068604842 351621222 /nfs/dbraw/zinc/62/12/22/351621222.db2.gz MWARREAFRZLSQE-UHFFFAOYSA-N 2 0 299.463 -0.637 50 0 CBAARP C[C@@H](C(=O)NC(N)=O)[NH+]1CCC(C[NH+]2CCOCC2)CC1 ZINC000069029954 351624859 /nfs/dbraw/zinc/62/48/59/351624859.db2.gz IVZSGIASSWPUCR-NSHDSACASA-N 2 0 298.387 -0.386 50 0 CBAARP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)CCC(N)=O)CC1 ZINC000069663525 351631889 /nfs/dbraw/zinc/63/18/89/351631889.db2.gz VTRMYVIGHMSHLA-LLVKDONJSA-N 2 0 257.378 -0.114 50 0 CBAARP CN(C)C(=O)C[N@H+](C)CCCN1CC[NH+](C)CC1 ZINC000089382688 351730135 /nfs/dbraw/zinc/73/01/35/351730135.db2.gz DICMSHWZZQDQKF-UHFFFAOYSA-N 2 0 256.394 -0.356 50 0 CBAARP C[NH+](C)CCCNc1c(NCC[NH+](C)C)c(=O)c1=O ZINC000101676008 351783387 /nfs/dbraw/zinc/78/33/87/351783387.db2.gz WROYCXHVJWTPHY-UHFFFAOYSA-N 2 0 268.361 -0.380 50 0 CBAARP COCCNC1=[NH+][C@H]2CCN(C2)C12CC[NH2+]CC2 ZINC000169676292 351996610 /nfs/dbraw/zinc/99/66/10/351996610.db2.gz JTEWBSTWIYDKIM-NSHDSACASA-N 2 0 252.362 -0.169 50 0 CBAARP CS(=O)(=O)N[C@@H]1CCC[N@H+](CC2CC[NH2+]CC2)C1 ZINC000178957848 372840769 /nfs/dbraw/zinc/84/07/69/372840769.db2.gz OXSPDKBOYCGZPD-GFCCVEGCSA-N 2 0 275.418 0.000 50 0 CBAARP C[N@@H+]1CCCN(c2cnn(C[C@H]3CC[NH2+]C3)c(=O)c2)CC1 ZINC000244724369 220237545 /nfs/dbraw/zinc/23/75/45/220237545.db2.gz MSRHISMNFICWLB-ZDUSSCGKSA-N 2 0 291.399 -0.005 50 0 CBAARP C[C@H](O)C[NH+]1CCC(C[NH2+]CCN2C(=O)CNC2=O)CC1 ZINC000071871024 176283826 /nfs/dbraw/zinc/28/38/26/176283826.db2.gz JHPZBFPWTTXLFX-NSHDSACASA-N 2 0 298.387 -0.779 50 0 CBAARP O[C@@]1(C[NH2+]CCc2nc(-c3cccnc3)n[nH]2)CC[NH2+]C1 ZINC000077407964 177264100 /nfs/dbraw/zinc/26/41/00/177264100.db2.gz WCZJPMADNUIFPX-CQSZACIVSA-N 2 0 288.355 -0.277 50 0 CBAARP O=C(CN1CCC[C@@H](O)C1)NCCc1ncc[nH]1 ZINC000534589455 328317385 /nfs/dbraw/zinc/31/73/85/328317385.db2.gz DFDOGEJDUFJFIC-SNVBAGLBSA-N 2 0 252.318 -0.475 50 0 CBAARP CC(C)[N@@H+]1CCO[C@@H](CC(=O)N2CC[NH2+]CC2)C1 ZINC000534650046 328336514 /nfs/dbraw/zinc/33/65/14/328336514.db2.gz HBCCMQGWFNFWQY-LBPRGKRZSA-N 2 0 255.362 -0.083 50 0 CBAARP CN(CCC[NH+]1CCCC1)C(=O)[C@@H]1C[NH2+]CCO1 ZINC000534651744 328337692 /nfs/dbraw/zinc/33/76/92/328337692.db2.gz APDCUJMHUCDDIX-LBPRGKRZSA-N 2 0 255.362 -0.081 50 0 CBAARP CN(CC(=O)N(C)[C@H]1CC[N@H+](C)C1)C1CC[NH2+]CC1 ZINC000534662641 328350346 /nfs/dbraw/zinc/35/03/46/328350346.db2.gz ZCEYJLBZXHUPGF-ZDUSSCGKSA-N 2 0 268.405 -0.167 50 0 CBAARP Cc1c[nH+]ccc1NCCNC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000828901693 790897947 /nfs/dbraw/zinc/89/79/47/790897947.db2.gz WXEUMBVLIAPYAG-ZYHUDNBSSA-N 2 0 264.329 -0.937 50 0 CBAARP Cc1nncn1CC[NH+]1CCN(CC[NH+](C)C)CC1 ZINC001506419641 921578239 /nfs/dbraw/zinc/57/82/39/921578239.db2.gz HFINGMWVSZAABR-UHFFFAOYSA-N 2 0 266.393 -0.234 50 0 CBAARP CC(C)[NH+]1CCN(C(=O)C[C@H]2C[NH2+]CCO2)CC1 ZINC000091299533 180125621 /nfs/dbraw/zinc/12/56/21/180125621.db2.gz HTWKNPIHXMUXCO-LBPRGKRZSA-N 2 0 255.362 -0.083 50 0 CBAARP [NH3+]CCC[NH2+]CCCCN(CCC[NH3+])N(O)N=O ZINC000003874989 351315181 /nfs/dbraw/zinc/31/51/81/351315181.db2.gz QPIOUFBAROSIAN-UHFFFAOYSA-N 3 0 262.358 -0.357 50 0 in-vitro CBAARP CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1CC1(C)CC[NH+](C)CC1 ZINC000067833978 351611466 /nfs/dbraw/zinc/61/14/66/351611466.db2.gz MXMCQLOUPQYIEN-NEPJUHHUSA-N 2 0 268.405 -0.134 50 0 CBAARP C[C@H](O)C[NH+]1CCC(C[N@H+](C)CCC(N)=O)CC1 ZINC000069663521 351632105 /nfs/dbraw/zinc/63/21/05/351632105.db2.gz VTRMYVIGHMSHLA-NSHDSACASA-N 2 0 257.378 -0.114 50 0 CBAARP C[N@H+](CCCN1CC[NH+](C)CC1)CC1OCCO1 ZINC000182960432 352106097 /nfs/dbraw/zinc/10/60/97/352106097.db2.gz UKRFFZXULNYEJR-UHFFFAOYSA-N 2 0 257.378 -0.071 50 0 CBAARP C[NH+](C)CCN1C[C@H](C(=O)N2CCC[NH2+]CC2)CC1=O ZINC000237161677 352300563 /nfs/dbraw/zinc/30/05/63/352300563.db2.gz OCJPCWQVPJLXIK-GFCCVEGCSA-N 2 0 282.388 -0.782 50 0 CBAARP C[C@@H]1CCCC[N@@H+]1CCNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000237678258 352309222 /nfs/dbraw/zinc/30/92/22/352309222.db2.gz RADWFMNNHQXQGH-UTUOFQBUSA-N 2 0 255.362 -0.300 50 0 CBAARP C[C@@H]1CN(C(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)C[C@@H](C)[NH2+]1 ZINC000246672384 352335645 /nfs/dbraw/zinc/33/56/45/352335645.db2.gz FPLDUPDDMDKRTA-UPJWGTAASA-N 2 0 296.415 -0.395 50 0 CBAARP CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)CN1CCC[NH+](C)CC1 ZINC000584896550 355044763 /nfs/dbraw/zinc/04/47/63/355044763.db2.gz YWSXUADBZREISB-KBPBESRZSA-N 2 0 298.431 -0.541 50 0 CBAARP C[N@@H+]1CCC[C@@H](C(=O)NCc2nnc3n2CC[NH2+]CC3)C1 ZINC000299798118 200879015 /nfs/dbraw/zinc/87/90/15/200879015.db2.gz VLESHZUSIARVPJ-LLVKDONJSA-N 2 0 292.387 -0.618 50 0 CBAARP OCC(CO)[NH2+][C@@H]([C@H]1C[C@H](O)C1)C1CC[NH2+]CC1 ZINC000244619966 189908110 /nfs/dbraw/zinc/90/81/10/189908110.db2.gz FJKGSKLMZIMSJP-RAIGVLPGSA-N 2 0 258.362 -0.932 50 0 CBAARP O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000037824270 304394465 /nfs/dbraw/zinc/39/44/65/304394465.db2.gz IEOVCMRUMLQUTG-AGIUHOORSA-N 2 0 267.373 -0.204 50 0 CBAARP O[C@@H](C[NH2+]CCN1CC[NH2+]CC1)COc1ccccc1 ZINC000020130716 171019585 /nfs/dbraw/zinc/01/95/85/171019585.db2.gz HYMVRSMWJNVLAP-AWEZNQCLSA-N 2 0 279.384 -0.079 50 0 CBAARP C[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)C[N@@H+]1C1CC1 ZINC000237590495 278022742 /nfs/dbraw/zinc/02/27/42/278022742.db2.gz AKAPOVFZMYPARN-DMWPJOQESA-N 2 0 253.346 -0.549 50 0 CBAARP [NH3+][C@H]1CN[C@H](C(=O)N2CC([NH+]3CCCCC3)C2)C1 ZINC000067866814 295342443 /nfs/dbraw/zinc/34/24/43/295342443.db2.gz RXJBZQOFUFABLV-PWSUYJOCSA-N 2 0 252.362 -0.628 50 0 CBAARP Cn1ccnc1CN1CCN(C(=O)[C@@H]2C=CC[NH2+]2)CC1 ZINC000534659620 328342251 /nfs/dbraw/zinc/34/22/51/328342251.db2.gz COZIJPBRLPIYAZ-LBPRGKRZSA-N 2 0 275.356 -0.408 50 0 CBAARP [NH3+]C1(C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)CC1 ZINC000030769051 326888333 /nfs/dbraw/zinc/88/83/33/326888333.db2.gz RLNMSQYVWXQHPA-UHFFFAOYSA-N 2 0 275.356 -0.136 50 0 CBAARP Nc1ncc(C[NH+]2CCC3(CC2)C[NH2+]CCO3)cn1 ZINC000426428868 656169153 /nfs/dbraw/zinc/16/91/53/656169153.db2.gz HSDIJCBQTSIEDY-UHFFFAOYSA-N 2 0 263.345 -0.156 50 0 CBAARP CN(CC(=O)NC[C@H]1COCC[N@H+](C)C1)C1CC[NH2+]CC1 ZINC000823801049 790855829 /nfs/dbraw/zinc/85/58/29/790855829.db2.gz JWKVCHKHKJWMMJ-CYBMUJFWSA-N 2 0 298.431 -0.635 50 0 CBAARP CN1CCNC(=O)C12CC[NH+](C[C@H]1CCC[NH2+]C1)CC2 ZINC000067803398 282972368 /nfs/dbraw/zinc/97/23/68/282972368.db2.gz JHFCQOLDQGRXLX-ZDUSSCGKSA-N 2 0 280.416 -0.118 50 0 CBAARP Cc1cc(N2C[C@H](CO)[C@H](C[N@H+](C)CCO)C2)nc(N)[nH+]1 ZINC000091625246 180209596 /nfs/dbraw/zinc/20/95/96/180209596.db2.gz AWGPYENKCYIHBM-VXGBXAGGSA-N 2 0 295.387 -0.664 50 0 CBAARP C[NH+](C)CCCNC(=O)c1[nH]nc2c1C[NH2+]CC2 ZINC000042784007 351438359 /nfs/dbraw/zinc/43/83/59/351438359.db2.gz LOUJJCIWENTESO-UHFFFAOYSA-N 2 0 251.334 -0.263 50 0 CBAARP C[N@@H+]1CCN2CCN(C(=O)C3(C)CC[NH2+]CC3)C[C@H]2C1 ZINC000065492700 351591296 /nfs/dbraw/zinc/59/12/96/351591296.db2.gz POSWOPHCYYOQIF-CYBMUJFWSA-N 2 0 280.416 -0.166 50 0 CBAARP Cc1nonc1OCCNC(=O)[C@@]12C[NH2+]C[C@@H]1C[N@@H+](C)C2 ZINC000065453460 351591411 /nfs/dbraw/zinc/59/14/11/351591411.db2.gz KENGTNIOKLEWHM-ZWNOBZJWSA-N 2 0 295.343 -0.976 50 0 CBAARP C[C@H](C(=O)NC(N)=O)[NH+]1CCC(C[NH+]2CCOCC2)CC1 ZINC000069029960 351625032 /nfs/dbraw/zinc/62/50/32/351625032.db2.gz IVZSGIASSWPUCR-LLVKDONJSA-N 2 0 298.387 -0.386 50 0 CBAARP O=C1C[C@@H]([NH2+]C2CCOCC2)CN1CCN1CCOCC1 ZINC000178907170 352085987 /nfs/dbraw/zinc/08/59/87/352085987.db2.gz UXMNRHHCMURFGK-CQSZACIVSA-N 2 0 297.399 -0.312 50 0 CBAARP O=C([C@H]1C[NH2+]CCO1)N1CC[NH+](CC2CCC2)CC1 ZINC000584903123 355045739 /nfs/dbraw/zinc/04/57/39/355045739.db2.gz CEWZNESYTZVCSR-CYBMUJFWSA-N 2 0 267.373 -0.081 50 0 CBAARP CC12CN3CC(C[N@H+](C1)CC3)[C@@]2(O)C[NH+]1CCOCC1 ZINC000019827271 372757717 /nfs/dbraw/zinc/75/77/17/372757717.db2.gz IISAOBKXRWBTNJ-NRXISQOPSA-N 2 0 281.400 -0.683 50 0 CBAARP CC12CN3CC(C[N@H+](C1)CC3)[C@]2(O)C[NH+]1CCOCC1 ZINC000022457836 372758131 /nfs/dbraw/zinc/75/81/31/372758131.db2.gz IISAOBKXRWBTNJ-YMAMQOFZSA-N 2 0 281.400 -0.683 50 0 CBAARP NC(=[NH2+])NC(=[NH2+])N1CCN(C(=O)c2ccccc2)CC1 ZINC000004789038 170017801 /nfs/dbraw/zinc/01/78/01/170017801.db2.gz YRTBUCDNLLHKGU-UHFFFAOYSA-N 2 0 274.328 -0.138 50 0 CBAARP O=C(CN1CC[NH2+]CC1)N1CC[C@@]2(C1)CCC[NH2+]C2 ZINC000071315540 176121560 /nfs/dbraw/zinc/12/15/60/176121560.db2.gz FITADOHBOMXRPP-AWEZNQCLSA-N 2 0 266.389 -0.506 50 0 CBAARP C[N@H+](CC(=O)N[C@@H]1CC[NH2+]C[C@H]1O)C1CCCC1 ZINC000534577352 328310478 /nfs/dbraw/zinc/31/04/78/328310478.db2.gz BPHNRNSMJUZWPY-VXGBXAGGSA-N 2 0 255.362 -0.300 50 0 CBAARP CC(C)[N@@H+]1CCO[C@H](CC(=O)N2CC[NH2+]CC2)C1 ZINC000534650045 328336586 /nfs/dbraw/zinc/33/65/86/328336586.db2.gz HBCCMQGWFNFWQY-GFCCVEGCSA-N 2 0 255.362 -0.083 50 0 CBAARP CC[NH+]1CCN(CCNC2=[NH+]CCCCN2)CC1 ZINC000521396952 326829898 /nfs/dbraw/zinc/82/98/98/326829898.db2.gz RGTXAVZRLSHSCS-UHFFFAOYSA-N 2 0 253.394 -0.047 50 0 CBAARP C[NH+]1CCC(O)(CNC(=O)C[NH+]2CCCC2)CC1 ZINC000820439024 582568950 /nfs/dbraw/zinc/56/89/50/582568950.db2.gz CUIANDJHNZPFBW-UHFFFAOYSA-N 2 0 255.362 -0.345 50 0 CBAARP O[C@@H]1CCC[N@H+](CCC[NH2+]C[C@@H]2[C@H]3C[NH2+]C[C@H]32)C1 ZINC000952977193 658360365 /nfs/dbraw/zinc/36/03/65/658360365.db2.gz PKRFEUGAJICKKC-SYQHCUMBSA-N 3 0 253.390 -0.112 50 0 CBAARP OC[C@@H]1CCCCN1CC[NH2+]C[C@H]1[C@@H]2C[NH2+]C[C@H]12 ZINC000952990316 658361220 /nfs/dbraw/zinc/36/12/20/658361220.db2.gz URQJKBXEJKYRAQ-XDQVBPFNSA-N 2 0 253.390 -0.112 50 0 CBAARP C[NH+]1CCC(C)(C(=O)NC[C@]2(O)CCC[NH2+]C2)CC1 ZINC000823759372 790849774 /nfs/dbraw/zinc/84/97/74/790849774.db2.gz BYHUOADFCBLELE-AWEZNQCLSA-N 2 0 269.389 -0.051 50 0 CBAARP C[NH+](C)[C@H]1CCN(CC(=O)NCC2(O)CC[NH+](C)CC2)C1 ZINC000823761200 790851385 /nfs/dbraw/zinc/85/13/85/790851385.db2.gz SNCHVLMASNVEDS-ZDUSSCGKSA-N 2 0 298.431 -0.805 50 0 CBAARP CC(C)[N@@H+]1CCO[C@H](CC(=O)NCCN2CC[NH2+]CC2)C1 ZINC000827812459 790869232 /nfs/dbraw/zinc/86/92/32/790869232.db2.gz PQVJCNUICCPYJG-CQSZACIVSA-N 2 0 298.431 -0.493 50 0 CBAARP CC(C)[N@@H+]1CCO[C@@H](CC(=O)NCCN2CC[NH2+]CC2)C1 ZINC000827812458 790870323 /nfs/dbraw/zinc/87/03/23/790870323.db2.gz PQVJCNUICCPYJG-AWEZNQCLSA-N 2 0 298.431 -0.493 50 0 CBAARP C[C@H](CN(C)CCO)[NH2+]CC1(N(C)C)CC[NH+](C)CC1 ZINC000828757274 790894110 /nfs/dbraw/zinc/89/41/10/790894110.db2.gz BQQQBDOLYWTHHY-CQSZACIVSA-N 2 0 286.464 -0.085 50 0 CBAARP O=C(C1CC[NH2+]CC1)N1C[C@H](O)[C@@H]([NH+]2CCCC2)C1 ZINC000828896823 790897568 /nfs/dbraw/zinc/89/75/68/790897568.db2.gz ZSQAMURPFOFKKO-STQMWFEESA-N 2 0 267.373 -0.347 50 0 CBAARP CC(C)[N@@H+]1CCCN(C(=O)[C@@H]([NH3+])CCCNC(N)=O)CC1 ZINC001506424336 921578600 /nfs/dbraw/zinc/57/86/00/921578600.db2.gz BTQTYGIRXPFJEJ-LBPRGKRZSA-N 2 0 299.419 -0.295 50 0 CBAARP CC(C)[NH+]1CCN(C(=O)C[C@@H]2C[NH2+]CCO2)CC1 ZINC000091299532 180126267 /nfs/dbraw/zinc/12/62/67/180126267.db2.gz HTWKNPIHXMUXCO-GFCCVEGCSA-N 2 0 255.362 -0.083 50 0 CBAARP Cc1ncc2c(c1CNC(=O)[C@@H]([NH3+])[C@@H](C)O)CC[NH2+]C2 ZINC000072424201 351646946 /nfs/dbraw/zinc/64/69/46/351646946.db2.gz XXIAEYZNCQXFNE-RNCFNFMXSA-N 2 0 278.356 -0.640 50 0 CBAARP C[N@@H+]1C[C@@H]2CN(S(=O)(=O)CC[NH+]3CCCC3)C[C@@H]2C1 ZINC000192964774 352201985 /nfs/dbraw/zinc/20/19/85/352201985.db2.gz DEQCDLOTULIHDV-BETUJISGSA-N 2 0 287.429 -0.095 50 0 CBAARP O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CCC[C@H]([NH+]2CCCC2)C1 ZINC000226943479 352254758 /nfs/dbraw/zinc/25/47/58/352254758.db2.gz IEOVCMRUMLQUTG-XQQFMLRXSA-N 2 0 267.373 -0.204 50 0 CBAARP C[C@@H]1C[C@H](NC(=O)[C@H]2C[C@@H](O)C[NH2+]2)C[N@@H+]1C1CC1 ZINC000299741736 352728128 /nfs/dbraw/zinc/72/81/28/352728128.db2.gz AKAPOVFZMYPARN-RBLKWDMZSA-N 2 0 253.346 -0.549 50 0 CBAARP C[NH+](C)[C@H]1CCN(C(=O)CN2CCC[N@H+](C)CC2)C[C@@H]1O ZINC000584903771 355045581 /nfs/dbraw/zinc/04/55/81/355045581.db2.gz SVIMQTGINOLEJM-KBPBESRZSA-N 2 0 298.431 -0.853 50 0 CBAARP CN1CCNC(=O)C12CC[NH+](C[C@@H]1CCC[NH2+]C1)CC2 ZINC000067803396 372767386 /nfs/dbraw/zinc/76/73/86/372767386.db2.gz JHFCQOLDQGRXLX-CYBMUJFWSA-N 2 0 280.416 -0.118 50 0 CBAARP C[N@@H+]1CCN2CCN(C(=O)CC3=CC[NH2+]CC3)C[C@H]2C1 ZINC000244701227 220237971 /nfs/dbraw/zinc/23/79/71/220237971.db2.gz KCKIMGAMJXHQSV-CQSZACIVSA-N 2 0 278.400 -0.246 50 0 CBAARP C[N@H+](C[C@@H](O)Cn1cccn1)CC1CC[NH+](CCO)CC1 ZINC000071877580 176286416 /nfs/dbraw/zinc/28/64/16/176286416.db2.gz CQMJUNWGGBZXKT-OAHLLOKOSA-N 2 0 296.415 -0.120 50 0 CBAARP [NH3+][C@@H]1CCCCCC[C@@H]1C(=O)NCC1(O)C[NH2+]C1 ZINC000888096343 584483055 /nfs/dbraw/zinc/48/30/55/584483055.db2.gz BFTHKIOGERPGBF-WDEREUQCSA-N 2 0 255.362 -0.265 50 0 CBAARP [NH3+][C@H]1CCCCCC[C@H]1C(=O)NCC1(O)C[NH2+]C1 ZINC000888096341 584483063 /nfs/dbraw/zinc/48/30/63/584483063.db2.gz BFTHKIOGERPGBF-MNOVXSKESA-N 2 0 255.362 -0.265 50 0 CBAARP O=C(NCC1(O)C[NH2+]C1)[C@@H]1C[C@H]2CCCC[C@H]2[NH2+]1 ZINC000888096349 584483132 /nfs/dbraw/zinc/48/31/32/584483132.db2.gz BUQVCJKJRBPZIX-MXWKQRLJSA-N 2 0 253.346 -0.642 50 0 CBAARP CC1(C)C[C@@H](O)CC[N@H+](CC(=O)N2CC[NH2+]CC2)C1 ZINC000952968557 614745592 /nfs/dbraw/zinc/74/55/92/614745592.db2.gz HIEHZIXYUDCWPO-LBPRGKRZSA-N 2 0 269.389 -0.099 50 0 CBAARP Cc1c[nH+]ccc1NCCNC(=O)[C@@H]([NH3+])Cc1cnc[nH]1 ZINC000828116129 790875560 /nfs/dbraw/zinc/87/55/60/790875560.db2.gz HDXVMFJUHNFOAU-LBPRGKRZSA-N 2 0 288.355 -0.367 50 0 CBAARP C[C@H](CN1CC[NH+](C)CC1)[NH2+]CC1CC[NH+](CCO)CC1 ZINC000828759858 790896303 /nfs/dbraw/zinc/89/63/03/790896303.db2.gz KWDFMBPWFNTASL-OAHLLOKOSA-N 3 0 298.475 -0.084 50 0 CBAARP CC(C)C[N@@H+]1CCN(C(=O)CC[NH3+])C[C@H]1CCO ZINC001506409150 921577849 /nfs/dbraw/zinc/57/78/49/921577849.db2.gz GCUHIDXCWDCVBQ-GFCCVEGCSA-N 2 0 257.378 -0.114 50 0 CBAARP C[C@@H]1C[NH2+]CCN1C(=O)[C@@H]1CC(=O)N(CC[NH+](C)C)C1 ZINC000125279348 187177903 /nfs/dbraw/zinc/17/79/03/187177903.db2.gz TULXAWIETMWDIR-VXGBXAGGSA-N 2 0 282.388 -0.783 50 0 CBAARP CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)C[N@H+](C)C1CCCC1 ZINC000067491419 351608527 /nfs/dbraw/zinc/60/85/27/351608527.db2.gz RLZOZNQQXDMJSZ-YPMHNXCESA-N 2 0 296.415 -0.075 50 0 CBAARP C[N@@H+](CC(=O)N1CCC1)CC1CC[NH+](CCO)CC1 ZINC000069967070 351634423 /nfs/dbraw/zinc/63/44/23/351634423.db2.gz ATVFUOURNQAWAL-UHFFFAOYSA-N 2 0 269.389 -0.145 50 0 CBAARP C[C@H](NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1)C(C)(C)C[NH+](C)C ZINC000237464436 352306066 /nfs/dbraw/zinc/30/60/66/352306066.db2.gz AESCEBCXMJQVGU-AXFHLTTASA-N 2 0 257.378 -0.198 50 0 CBAARP C[C@@H]1CCCC[N@@H+]1CCNC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000299751615 352729120 /nfs/dbraw/zinc/72/91/20/352729120.db2.gz RADWFMNNHQXQGH-GRYCIOLGSA-N 2 0 255.362 -0.300 50 0 CBAARP CC[NH+](CC)CC(=O)NCC1(O)CC[NH+](C)CC1 ZINC000337430243 353082327 /nfs/dbraw/zinc/08/23/27/353082327.db2.gz AXAPCJIFYIDHHV-UHFFFAOYSA-N 2 0 257.378 -0.099 50 0 CBAARP C[C@@H]1CCCC[N@@H+]1CCNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000299751617 200858828 /nfs/dbraw/zinc/85/88/28/200858828.db2.gz RADWFMNNHQXQGH-WOPDTQHZSA-N 2 0 255.362 -0.300 50 0 CBAARP NC(=[NH2+])N1CCC(C(N)=O)([NH+]2CCCCC2)CC1 ZINC000004182708 295006250 /nfs/dbraw/zinc/00/62/50/295006250.db2.gz UKMQXMNUGDHYMX-UHFFFAOYSA-N 2 0 253.350 -0.314 50 0 CBAARP O=C(C[NH+]1CCCC1)N1CCO[C@]2(C1)C[NH2+]CCOC2 ZINC000072158679 176329620 /nfs/dbraw/zinc/32/96/20/176329620.db2.gz ZXIBNIKIHQVFIC-AWEZNQCLSA-N 2 0 283.372 -0.700 50 0 CBAARP NS(=O)(=O)c1ccc(CC[NH2+]C[C@]2(O)CC[NH2+]C2)cc1 ZINC000077392897 177262894 /nfs/dbraw/zinc/26/28/94/177262894.db2.gz NYJVAYKJDJGYQJ-CYBMUJFWSA-N 2 0 299.396 -0.810 50 0 CBAARP Cc1ncc2c(c1CNC[C@@]1(O)CC[NH2+]C1)CC[NH2+]C2 ZINC000077457185 279158073 /nfs/dbraw/zinc/15/80/73/279158073.db2.gz GSXXGNSAOMOTBK-OAHLLOKOSA-N 2 0 276.384 -0.150 50 0 CBAARP CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)C1CC[NH2+]CC1 ZINC000534584972 328314952 /nfs/dbraw/zinc/31/49/52/328314952.db2.gz DCTCLTGUUWQYJL-RYUDHWBXSA-N 2 0 255.362 -0.179 50 0 CBAARP COCC[NH+]1CCC(C(=O)N2CC[C@H]([NH3+])C2)CC1 ZINC000534587446 328316100 /nfs/dbraw/zinc/31/61/00/328316100.db2.gz HBDZSBGSMLFFOZ-LBPRGKRZSA-N 2 0 255.362 -0.096 50 0 CBAARP [NH3+]C[C@@H]1CN(S(=O)(=O)C2C[NH2+]C2)C[C@H]1c1ccccc1 ZINC000864094142 583873952 /nfs/dbraw/zinc/87/39/52/583873952.db2.gz HQGSVEWDZRCGJB-OCCSQVGLSA-N 2 0 295.408 -0.038 50 0 CBAARP O[C@H]1CCC[N@H+](CCC[NH2+]C[C@@H]2[C@H]3C[NH2+]C[C@H]32)C1 ZINC000952977205 658361156 /nfs/dbraw/zinc/36/11/56/658361156.db2.gz PKRFEUGAJICKKC-XDQVBPFNSA-N 3 0 253.390 -0.112 50 0 CBAARP C[N@@H+]1CCCC[C@@H]1CC(=O)NCCN1CC[NH2+]CC1 ZINC000827807191 790869908 /nfs/dbraw/zinc/86/99/08/790869908.db2.gz OPRWTMZYPNHBHD-CYBMUJFWSA-N 2 0 268.405 -0.118 50 0 CBAARP Cn1c2ccc(C[NH2+]CCC[NH2+]CCO)cc2n(C)c1=O ZINC000013733067 351337955 /nfs/dbraw/zinc/33/79/55/351337955.db2.gz OXOYKLRPCXHHGN-UHFFFAOYSA-N 2 0 292.383 -0.061 50 0 CBAARP C[C@H]1CN(C(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)CC[NH2+]1 ZINC000237631255 352307904 /nfs/dbraw/zinc/30/79/04/352307904.db2.gz VNXOOMUXERVAFR-NWDGAFQWSA-N 2 0 282.388 -0.783 50 0 CBAARP C[C@H]1CN(C(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)CC[NH2+]1 ZINC000237622692 352308059 /nfs/dbraw/zinc/30/80/59/352308059.db2.gz VNXOOMUXERVAFR-RYUDHWBXSA-N 2 0 282.388 -0.783 50 0 CBAARP C[NH+](C)CCNC(=O)[C@H]1C[NH2+]CC12CCOCC2 ZINC000257186596 352385572 /nfs/dbraw/zinc/38/55/72/352385572.db2.gz KPDWUXVSXXHIKY-LLVKDONJSA-N 2 0 255.362 -0.320 50 0 CBAARP C[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@H](O)C[NH2+]2)C[N@@H+]1C1CC1 ZINC000299741735 352728091 /nfs/dbraw/zinc/72/80/91/352728091.db2.gz AKAPOVFZMYPARN-QCZKYFFMSA-N 2 0 253.346 -0.549 50 0 CBAARP C[NH+]1CCC(O)(C(=O)NC[C@H]2CCC[N@H+](C)C2)CC1 ZINC000584888797 355042603 /nfs/dbraw/zinc/04/26/03/355042603.db2.gz SCKWVBXWMWVXNX-GFCCVEGCSA-N 2 0 269.389 -0.099 50 0 CBAARP CN1CCC[NH2+]CCN(CC[NH3+])CCC[N@H+](C)CC1 ZINC000068604152 372766698 /nfs/dbraw/zinc/76/66/98/372766698.db2.gz RHIUGGYIKVJTKH-UHFFFAOYSA-N 3 0 271.453 -0.506 50 0 CBAARP COC[C@@H](O)C[NH+]1CCN(CC[NH+]2CCCC2)CC1 ZINC000072405554 176398023 /nfs/dbraw/zinc/39/80/23/176398023.db2.gz KYCIDTSKFYLKPK-AWEZNQCLSA-N 2 0 271.405 -0.293 50 0 CBAARP [NH3+]CCC(=O)N1CCC2(CC1)[NH2+]CCc1nc[nH]c12 ZINC000026476609 303371946 /nfs/dbraw/zinc/37/19/46/303371946.db2.gz ZSXXHJYNXRNDHB-UHFFFAOYSA-N 2 0 263.345 -0.278 50 0 CBAARP CC(C)[NH+]1CCC(C(=O)NC[C@]2(O)CC[NH2+]C2)CC1 ZINC000952981208 614324563 /nfs/dbraw/zinc/32/45/63/614324563.db2.gz UPUFLEVNXBYSIZ-AWEZNQCLSA-N 2 0 269.389 -0.053 50 0 CBAARP CC[N@H+](C[C@H]1[C@@H]2C[NH2+]C[C@H]12)[C@@H]1CCS(=O)(=O)C1 ZINC000952969543 615064324 /nfs/dbraw/zinc/06/43/24/615064324.db2.gz OBKQHLRZFWWJOL-WYUUTHIRSA-N 2 0 258.387 -0.039 50 0 CBAARP [NH3+][C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CC(=O)N(C2C[NH2+]C2)C1 ZINC000952963263 658360812 /nfs/dbraw/zinc/36/08/12/658360812.db2.gz FAMKOLIMQYBYDZ-YUSALJHKSA-N 2 0 280.372 -0.807 50 0 CBAARP C[NH+](C)C[C@H]1[C@@H]2CN(C(=O)CN3CCC[N@H+](C)CC3)C[C@H]12 ZINC000823701082 790848002 /nfs/dbraw/zinc/84/80/02/790848002.db2.gz KDYLOMPTQNJJEZ-QKDCVEJESA-N 2 0 294.443 -0.110 50 0 CBAARP C[NH+]1CCC(C)(C(=O)N[C@@H]2CC[NH2+]C[C@H]2O)CC1 ZINC000823759496 790851856 /nfs/dbraw/zinc/85/18/56/790851856.db2.gz PEQJCOCJKYZHIW-GHMZBOCLSA-N 2 0 255.362 -0.443 50 0 CBAARP C[N@@H+]1CCOC[C@@H](CNC(=O)C2CC[NH2+]CC2)C1 ZINC000823801384 790855125 /nfs/dbraw/zinc/85/51/25/790855125.db2.gz YIAMILPPBXCJKY-NSHDSACASA-N 2 0 255.362 -0.320 50 0 CBAARP CC(C)[N@@H+]1CCCN(C(=O)[C@@H]2C[C@@H](O)C[NH2+]2)CC1 ZINC001506401414 921574749 /nfs/dbraw/zinc/57/47/49/921574749.db2.gz ZYWAOUVJQJGODX-NEPJUHHUSA-N 2 0 255.362 -0.348 50 0 CBAARP CC(C)C[N@@H+]1CCN(C(=O)CC[NH3+])C[C@@H]1CCO ZINC001506409180 921577535 /nfs/dbraw/zinc/57/75/35/921577535.db2.gz GCUHIDXCWDCVBQ-LBPRGKRZSA-N 2 0 257.378 -0.114 50 0 CBAARP C[C@H]1C[NH2+]CCN1C(=O)[C@@H]1CC(=O)N(CC[NH+](C)C)C1 ZINC000126374783 187235657 /nfs/dbraw/zinc/23/56/57/187235657.db2.gz TULXAWIETMWDIR-NWDGAFQWSA-N 2 0 282.388 -0.783 50 0 CBAARP C[N@@H+]1CCC2(C1)CCN(C(=O)CN1CC[NH2+]CC1)CC2 ZINC000065394703 351589382 /nfs/dbraw/zinc/58/93/82/351589382.db2.gz MDBFZMFYYFEVLD-UHFFFAOYSA-N 2 0 280.416 -0.164 50 0 CBAARP C[N@@H+]1CCCN(C(=O)[C@@H]2CCC[NH+](CC(N)=O)C2)CC1 ZINC000067895503 351613150 /nfs/dbraw/zinc/61/31/50/351613150.db2.gz OFHTVXNDHKTAEV-GFCCVEGCSA-N 2 0 282.388 -0.652 50 0 CBAARP C[C@H](O)C[NH+]1CCC(C[NH2+]CC(=O)N2CCC2)CC1 ZINC000069569174 351630433 /nfs/dbraw/zinc/63/04/33/351630433.db2.gz YKULFRCQZISZSS-LBPRGKRZSA-N 2 0 269.389 -0.099 50 0 CBAARP O=C([C@@H]1C[NH2+]CCO1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000215032607 352230331 /nfs/dbraw/zinc/23/03/31/352230331.db2.gz QEUYZUJCPQODJP-ZDUSSCGKSA-N 2 0 276.340 -0.281 50 0 CBAARP C[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)C[C@H](C)[NH2+]1 ZINC000153731646 372804688 /nfs/dbraw/zinc/80/46/88/372804688.db2.gz FPLDUPDDMDKRTA-FRRDWIJNSA-N 2 0 296.415 -0.395 50 0 CBAARP CCC[N@@H+]1CCCN(C(=O)[C@@H]2C[NH2+]CCO2)CC1 ZINC000370782822 420188076 /nfs/dbraw/zinc/18/80/76/420188076.db2.gz VICPBMIWDOFJSR-LBPRGKRZSA-N 2 0 255.362 -0.081 50 0 CBAARP O=C(NCC1(O)C[NH2+]C1)[C@@H]1C[C@H]2CCCC[C@@H]2[NH2+]1 ZINC000888096350 584483059 /nfs/dbraw/zinc/48/30/59/584483059.db2.gz BUQVCJKJRBPZIX-VWYCJHECSA-N 2 0 253.346 -0.642 50 0 CBAARP CC(C)[NH+]1CCC(C(=O)NC[C@@]2(O)CC[NH2+]C2)CC1 ZINC000952981211 614324698 /nfs/dbraw/zinc/32/46/98/614324698.db2.gz UPUFLEVNXBYSIZ-CQSZACIVSA-N 2 0 269.389 -0.053 50 0 CBAARP CN(CC(=O)NC[C@@H]1COCC[N@H+](C)C1)C1CC[NH2+]CC1 ZINC000823801050 790853625 /nfs/dbraw/zinc/85/36/25/790853625.db2.gz JWKVCHKHKJWMMJ-ZDUSSCGKSA-N 2 0 298.431 -0.635 50 0 CBAARP Cc1nc2c([nH]1)CN(CC(=O)N1CC[NH2+]CC1)CC2 ZINC000827959148 790874289 /nfs/dbraw/zinc/87/42/89/790874289.db2.gz VMAHBSPVLJVRBN-UHFFFAOYSA-N 2 0 263.345 -0.492 50 0 CBAARP CN(CC(=O)NC[C@H](O)C[NH+]1CCCC1)C1CC[NH2+]CC1 ZINC000828588537 790880777 /nfs/dbraw/zinc/88/07/77/790880777.db2.gz MXVOFPLVEWNSPS-AWEZNQCLSA-N 2 0 298.431 -0.757 50 0 CBAARP C[NH+]1CCOCCOCC[NH+](C)CCOCCOCC1 ZINC000003895810 351315591 /nfs/dbraw/zinc/31/55/91/351315591.db2.gz ULQDNFAINYMRKP-UHFFFAOYSA-N 2 0 290.404 -0.070 50 0 CBAARP [NH3+]CCCC[C@@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000004556737 351321316 /nfs/dbraw/zinc/32/13/16/351321316.db2.gz NVGBPTNZLWRQSY-ZJUUUORDSA-N 2 0 274.365 -0.859 50 0 endogenous,in-man CBAARP [NH3+]CCCC[C@@H]1NC(=O)[C@H]2C[N@H+](CC3CC3)CCN2C1=O ZINC000014742021 351340760 /nfs/dbraw/zinc/34/07/60/351340760.db2.gz HULVGESYDQHNIN-QWHCGFSZSA-N 2 0 294.399 -0.463 50 0 CBAARP CC(C)[C@@H](NC(=O)C1([NH3+])CC1)c1nnc2n1CC[NH2+]CC2 ZINC000067894369 351612920 /nfs/dbraw/zinc/61/29/20/351612920.db2.gz UXTJNFBJQVUDLK-LLVKDONJSA-N 2 0 292.387 -0.272 50 0 CBAARP C[NH2+]CCN1C(=O)CC[C@H]2CN(C(=O)CCC[NH3+])CC[C@H]21 ZINC000072408767 351647028 /nfs/dbraw/zinc/64/70/28/351647028.db2.gz PLKNWXCVCLWSAH-QWHCGFSZSA-N 2 0 296.415 -0.216 50 0 CBAARP C[C@@H](O)C[NH+]1CCC(C[NH2+]CC(=O)N2CCC2)CC1 ZINC000069569176 351630564 /nfs/dbraw/zinc/63/05/64/351630564.db2.gz YKULFRCQZISZSS-GFCCVEGCSA-N 2 0 269.389 -0.099 50 0 CBAARP OC[C@@H]1CCC[NH+]1CC1(C[N@H+]2CCC[C@H]2CO)COC1 ZINC000078876310 351687823 /nfs/dbraw/zinc/68/78/23/351687823.db2.gz FFJVNPDOYHSXSC-KBPBESRZSA-N 2 0 284.400 -0.084 50 0 CBAARP C[C@@H]1CCCC[N@@H+]1CCNC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000299751616 352729036 /nfs/dbraw/zinc/72/90/36/352729036.db2.gz RADWFMNNHQXQGH-IJLUTSLNSA-N 2 0 255.362 -0.300 50 0 CBAARP C[N@@H+]1CCC[C@H](C(=O)NCc2nnc3n2CC[NH2+]CC3)C1 ZINC000299798120 352730737 /nfs/dbraw/zinc/73/07/37/352730737.db2.gz VLESHZUSIARVPJ-NSHDSACASA-N 2 0 292.387 -0.618 50 0 CBAARP CS(=O)(=O)N[C@H]1CCC[N@H+](CC2CC[NH2+]CC2)C1 ZINC000178957857 372841076 /nfs/dbraw/zinc/84/10/76/372841076.db2.gz OXSPDKBOYCGZPD-LBPRGKRZSA-N 2 0 275.418 0.000 50 0 CBAARP CC(C)[N@@H+]1CC[C@H](CNC(=O)CN2CC[NH2+]CC2)C1 ZINC000044364699 175167720 /nfs/dbraw/zinc/16/77/20/175167720.db2.gz BYEQUQPJAILLKG-CYBMUJFWSA-N 2 0 268.405 -0.262 50 0 CBAARP O=C(C[NH+]1CCCC1)N1CCO[C@@]2(C1)C[NH2+]CCOC2 ZINC000072158677 176329517 /nfs/dbraw/zinc/32/95/17/176329517.db2.gz ZXIBNIKIHQVFIC-CQSZACIVSA-N 2 0 283.372 -0.700 50 0 CBAARP NS(=O)(=O)c1ccc(CC[NH2+]C[C@@]2(O)CC[NH2+]C2)cc1 ZINC000077392901 177262850 /nfs/dbraw/zinc/26/28/50/177262850.db2.gz NYJVAYKJDJGYQJ-ZDUSSCGKSA-N 2 0 299.396 -0.810 50 0 CBAARP CCC[N@@H+]1CCCN(C(=O)[C@H]2C[NH2+]CCO2)CC1 ZINC000364147310 420030120 /nfs/dbraw/zinc/03/01/20/420030120.db2.gz VICPBMIWDOFJSR-GFCCVEGCSA-N 2 0 255.362 -0.081 50 0 CBAARP CN(CCC[NH+]1CCCC1)C(=O)[C@H]1C[NH2+]CCO1 ZINC000534651743 328337733 /nfs/dbraw/zinc/33/77/33/328337733.db2.gz APDCUJMHUCDDIX-GFCCVEGCSA-N 2 0 255.362 -0.081 50 0 CBAARP Cc1c[nH]c(CN(C)C(=O)C23C[NH2+]CC2C[NH2+]C3)n1 ZINC000067982095 526001629 /nfs/dbraw/zinc/00/16/29/526001629.db2.gz XVZQEYRLZGDKMS-UHFFFAOYSA-N 2 0 263.345 -0.514 50 0 CBAARP O=C([C@H]1CC2(C[NH2+]1)CC[NH2+]CC2)N1CC(n2cccn2)C1 ZINC000072129627 790355031 /nfs/dbraw/zinc/35/50/31/790355031.db2.gz CJPLRZWQEZAHAR-CYBMUJFWSA-N 2 0 289.383 -0.002 50 0 CBAARP CC[NH+]1CCN(CC(=O)N2C[C@H]3CC[C@@H](C2)[NH2+]C3)CC1 ZINC000823112867 790842339 /nfs/dbraw/zinc/84/23/39/790842339.db2.gz KJEYBHQGANLKPE-KBPBESRZSA-N 2 0 280.416 -0.166 50 0 CBAARP C[NH+](C)[C@H]1CN(C(=O)C2(C)CC[NH+](C)CC2)C[C@@H]1O ZINC000823759540 790851056 /nfs/dbraw/zinc/85/10/56/790851056.db2.gz RSYBZQBAZBXXHO-RYUDHWBXSA-N 2 0 269.389 -0.148 50 0 CBAARP C[C@@H](CN(C)CCO)[NH2+]CC1(N(C)C)CC[NH+](C)CC1 ZINC000828757273 790894221 /nfs/dbraw/zinc/89/42/21/790894221.db2.gz BQQQBDOLYWTHHY-AWEZNQCLSA-N 2 0 286.464 -0.085 50 0 CBAARP OCCNc1cc(NCC[N@@H+]2CCC[C@@H](CO)C2)ncn1 ZINC000828767793 790897055 /nfs/dbraw/zinc/89/70/55/790897055.db2.gz OGKOLOCWDNNPLH-GFCCVEGCSA-N 2 0 295.387 -0.003 50 0 CBAARP C[C@@H]1C[NH2+]CCN1C(=O)[C@H]1CC(=O)N(CC[NH+](C)C)C1 ZINC000125279537 187177859 /nfs/dbraw/zinc/17/78/59/187177859.db2.gz TULXAWIETMWDIR-NEPJUHHUSA-N 2 0 282.388 -0.783 50 0 CBAARP C[N@@H+]1CCN2CCN(C(=O)C3(C)CC[NH2+]CC3)C[C@@H]2C1 ZINC000106271073 186106179 /nfs/dbraw/zinc/10/61/79/186106179.db2.gz POSWOPHCYYOQIF-ZDUSSCGKSA-N 2 0 280.416 -0.166 50 0 CBAARP [NH3+]CCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000004556738 351321323 /nfs/dbraw/zinc/32/13/23/351321323.db2.gz NVGBPTNZLWRQSY-VHSXEESVSA-N 2 0 274.365 -0.859 50 0 endogenous,in-man CBAARP C[NH+](C)CCNC(=O)c1cn(C[C@H]2CCC[NH2+]C2)nn1 ZINC000065470460 351591701 /nfs/dbraw/zinc/59/17/01/351591701.db2.gz BJAXEIKPLKRPQI-NSHDSACASA-N 2 0 280.376 -0.431 50 0 CBAARP CC(C)C[N@@H+]1CCCN(C(=O)[C@@H]2C[C@@H]([NH3+])CN2)CC1 ZINC000067541555 351607822 /nfs/dbraw/zinc/60/78/22/351607822.db2.gz NVPARXOPUWWJQL-OLZOCXBDSA-N 2 0 268.405 -0.134 50 0 CBAARP C[C@H](NC(=O)[C@H]1C[C@@H](O)C[NH2+]1)C(C)(C)C[NH+](C)C ZINC000237534782 352307259 /nfs/dbraw/zinc/30/72/59/352307259.db2.gz AESCEBCXMJQVGU-HBNTYKKESA-N 2 0 257.378 -0.198 50 0 CBAARP C[C@@H]1CN(Cc2nnc([C@H]3C[C@@H]([NH3+])C3)n2C)CC[NH2+]1 ZINC000252549852 352378256 /nfs/dbraw/zinc/37/82/56/352378256.db2.gz RVRMTNJPDDAUKV-MXWKQRLJSA-N 2 0 264.377 -0.187 50 0 CBAARP C[NH+]1CCC(O)(C(=O)NC[C@@H]2CCC[N@H+](C)C2)CC1 ZINC000584888798 355042774 /nfs/dbraw/zinc/04/27/74/355042774.db2.gz SCKWVBXWMWVXNX-LBPRGKRZSA-N 2 0 269.389 -0.099 50 0 CBAARP CCCC[NH+]1CCN(C(=O)[C@H]2C[NH2+]CCO2)CC1 ZINC000584897485 355044743 /nfs/dbraw/zinc/04/47/43/355044743.db2.gz JIYBYASFLDEKET-GFCCVEGCSA-N 2 0 255.362 -0.081 50 0 CBAARP [NH3+]C[C@]1(O)C2CN3CC1(c1ccccc1)C[N@H+](C2)CC3 ZINC000022034951 372757465 /nfs/dbraw/zinc/75/74/65/372757465.db2.gz NVWYIFXXNZSWJO-GPANFISMSA-N 2 0 273.380 -0.125 50 0 CBAARP CC[C@H]([NH3+])C(=O)N1CCN(C)C2(CC[NH+](C)CC2)C1 ZINC000067673277 372766992 /nfs/dbraw/zinc/76/69/92/372766992.db2.gz LDRSFXVRDBIASZ-LBPRGKRZSA-N 2 0 268.405 -0.038 50 0 CBAARP CN1CCN(C(=O)[C@@H]2CCCN2C2CC[NH2+]CC2)CC1=O ZINC000084202637 372769529 /nfs/dbraw/zinc/76/95/29/372769529.db2.gz OCCOMPFVQKFIJJ-ZDUSSCGKSA-N 2 0 294.399 -0.497 50 0 CBAARP C[C@@H](O)C[NH+]1CCC(C[NH2+]CCN2C(=O)CNC2=O)CC1 ZINC000071871025 277638427 /nfs/dbraw/zinc/63/84/27/277638427.db2.gz JHPZBFPWTTXLFX-LLVKDONJSA-N 2 0 298.387 -0.779 50 0 CBAARP O=C(C[NH+]1CCCCCC1)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000534576735 328310141 /nfs/dbraw/zinc/31/01/41/328310141.db2.gz RESJKWCYDQMTNE-VXGBXAGGSA-N 2 0 255.362 -0.299 50 0 CBAARP CN1CC[NH+](CC2(CNC(=O)[C@@H]3C=CC[NH2+]3)CC2)CC1 ZINC000534593375 328318838 /nfs/dbraw/zinc/31/88/38/328318838.db2.gz LJEMRPHXNPRODY-ZDUSSCGKSA-N 2 0 278.400 -0.342 50 0 CBAARP CC[N@H+](C[C@H]1[C@@H]2C[NH2+]C[C@H]12)[C@H]1CCS(=O)(=O)C1 ZINC000952969538 615064540 /nfs/dbraw/zinc/06/45/40/615064540.db2.gz OBKQHLRZFWWJOL-NNYUYHANSA-N 2 0 258.387 -0.039 50 0 CBAARP C[NH+](C)[C@@H]1CCN(CC(=O)NCC2(O)CC[NH+](C)CC2)C1 ZINC000823761199 790852290 /nfs/dbraw/zinc/85/22/90/790852290.db2.gz SNCHVLMASNVEDS-CYBMUJFWSA-N 2 0 298.431 -0.805 50 0 CBAARP C[NH+]1CCC(O)(C(=O)NCC[NH+]2CCC(CO)CC2)CC1 ZINC000828719677 790892391 /nfs/dbraw/zinc/89/23/91/790892391.db2.gz YIGIRXAIXGYDSC-UHFFFAOYSA-N 2 0 299.415 -0.736 50 0 CBAARP OCCNc1cc(NCC[N@@H+]2CCC[C@H](CO)C2)ncn1 ZINC000828767794 790895478 /nfs/dbraw/zinc/89/54/78/790895478.db2.gz OGKOLOCWDNNPLH-LBPRGKRZSA-N 2 0 295.387 -0.003 50 0 CBAARP CC[C@@H](C)[NH2+]CC(=O)NCCNC(=O)C[NH2+][C@@H](C)CC ZINC000014359424 351340380 /nfs/dbraw/zinc/34/03/80/351340380.db2.gz LWTSIRLKGMVTDI-TXEJJXNPSA-N 2 0 286.420 -0.005 50 0 CBAARP O=C(NCCCc1ccccn1)C12C[NH2+]CC1C[NH2+]C2 ZINC000096166453 351773086 /nfs/dbraw/zinc/77/30/86/351773086.db2.gz NLOYSVTVDBRLSI-UHFFFAOYSA-N 2 0 274.368 -0.061 50 0 CBAARP CC[C@H]([NH3+])C(=O)N(C)CCCN1CC[NH+](C)CC1 ZINC000195554249 352227492 /nfs/dbraw/zinc/22/74/92/352227492.db2.gz ZZTMQLPHHGQLQI-LBPRGKRZSA-N 2 0 256.394 -0.180 50 0 CBAARP O=C([C@@H]1COCCN1)N1CCC[C@H](C[NH+]2CCOCC2)C1 ZINC000237959054 352312355 /nfs/dbraw/zinc/31/23/55/352312355.db2.gz AVISHEMOTVFOGV-KGLIPLIRSA-N 2 0 297.399 -0.454 50 0 CBAARP CCCC[NH+]1CCN(C(=O)[C@@H]2C[NH2+]CCO2)CC1 ZINC000584897486 355044798 /nfs/dbraw/zinc/04/47/98/355044798.db2.gz JIYBYASFLDEKET-LBPRGKRZSA-N 2 0 255.362 -0.081 50 0 CBAARP C[C@H](NC(=O)[C@H]1C[C@H](O)C[NH2+]1)C(C)(C)C[NH+](C)C ZINC000299741694 200853700 /nfs/dbraw/zinc/85/37/00/200853700.db2.gz AESCEBCXMJQVGU-GARJFASQSA-N 2 0 257.378 -0.198 50 0 CBAARP Cc1ncc2c(c1CNC[C@]1(O)CC[NH2+]C1)CC[NH2+]C2 ZINC000077457184 279158154 /nfs/dbraw/zinc/15/81/54/279158154.db2.gz GSXXGNSAOMOTBK-HNNXBMFYSA-N 2 0 276.384 -0.150 50 0 CBAARP [NH3+]CCCC[C@@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000004556739 303376239 /nfs/dbraw/zinc/37/62/39/303376239.db2.gz NVGBPTNZLWRQSY-NXEZZACHSA-N 2 0 274.365 -0.859 50 0 endogenous,in-man CBAARP O=C(C[NH+]1CCC2(CC1)C[NH2+]CCO2)NC[C@@H]1CCCO1 ZINC000534578251 328311079 /nfs/dbraw/zinc/31/10/79/328311079.db2.gz FYPHYCJFLYEQGF-ZDUSSCGKSA-N 2 0 297.399 -0.264 50 0 CBAARP CN(CC(=O)N1CCC[C@H](O)C1)C1CC[NH2+]CC1 ZINC000534585984 328315237 /nfs/dbraw/zinc/31/52/37/328315237.db2.gz ZIWWCIYLOBDMNJ-LBPRGKRZSA-N 2 0 255.362 -0.347 50 0 CBAARP CN(CC(=O)N1CCC[C@@H](O)C1)C1CC[NH2+]CC1 ZINC000534585983 328315329 /nfs/dbraw/zinc/31/53/29/328315329.db2.gz ZIWWCIYLOBDMNJ-GFCCVEGCSA-N 2 0 255.362 -0.347 50 0 CBAARP O=C(NCC1(O)C[NH2+]C1)[C@@H]1C[C@@H]2CCCC[C@@H]2[NH2+]1 ZINC000888096348 584483112 /nfs/dbraw/zinc/48/31/12/584483112.db2.gz BUQVCJKJRBPZIX-DCAQKATOSA-N 2 0 253.346 -0.642 50 0 CBAARP C[NH+](C)CC1(O)CC[NH+](C[C@H]2[C@@H]3C[NH2+]C[C@H]23)CC1 ZINC000952989574 615872470 /nfs/dbraw/zinc/87/24/70/615872470.db2.gz SPRONIZVQLETQE-ITGUQSILSA-N 3 0 253.390 -0.160 50 0 CBAARP O=C1NCCN1CC[NH2+]C[C@]1(O)CCC[N@@H+]2CCCC[C@@H]21 ZINC000063848898 790345184 /nfs/dbraw/zinc/34/51/84/790345184.db2.gz DQCYJWNWGZOLOX-UKRRQHHQSA-N 2 0 296.415 -0.019 50 0 CBAARP C[NH+](C)CCN1CC[N@@H+]([C@@H]2CCOC2)CCC1=O ZINC000823698117 790848972 /nfs/dbraw/zinc/84/89/72/790848972.db2.gz DXSLIDUNDXHNGY-GFCCVEGCSA-N 2 0 255.362 -0.129 50 0 CBAARP C[NH+](C)CCN1CC[N@@H+]([C@H]2CCOC2)CCC1=O ZINC000823698118 790847230 /nfs/dbraw/zinc/84/72/30/790847230.db2.gz DXSLIDUNDXHNGY-LBPRGKRZSA-N 2 0 255.362 -0.129 50 0 CBAARP O=C(C[N@H+]1CCC[C@@H](O)C1)N1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000828627470 790880415 /nfs/dbraw/zinc/88/04/15/790880415.db2.gz YQUJJCNADXOWOE-RGDJUOJXSA-N 2 0 279.384 -0.348 50 0 CBAARP CN(C[C@H]1CCC[N@@H+]1C)c1nc2c(c(=O)[nH]1)CC[NH2+]CC2 ZINC000063855794 351585059 /nfs/dbraw/zinc/58/50/59/351585059.db2.gz FUBRJXGXUIWQBU-LLVKDONJSA-N 2 0 291.399 -0.012 50 0 CBAARP C[N@@H+]1CCCN(C(=O)[C@H]2CCC[NH+](CC(N)=O)C2)CC1 ZINC000067895506 351613249 /nfs/dbraw/zinc/61/32/49/351613249.db2.gz OFHTVXNDHKTAEV-LBPRGKRZSA-N 2 0 282.388 -0.652 50 0 CBAARP CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)C[N@H+](C)C1CCCC1 ZINC000067739980 351610396 /nfs/dbraw/zinc/61/03/96/351610396.db2.gz RLZOZNQQXDMJSZ-AAEUAGOBSA-N 2 0 296.415 -0.075 50 0 CBAARP C[NH2+]CCN1C(=O)CC[C@H]2CN(C(=O)C3([NH3+])CC3)CC[C@H]21 ZINC000072454796 351647158 /nfs/dbraw/zinc/64/71/58/351647158.db2.gz FQRXCFZSKKGNEZ-NWDGAFQWSA-N 2 0 294.399 -0.463 50 0 CBAARP CN1CCC[N@H+](C)CCN(CC[NH3+])CCC[NH+](C)CC1 ZINC000068605121 351620524 /nfs/dbraw/zinc/62/05/24/351620524.db2.gz JEQMNARQSTUDCJ-UHFFFAOYSA-N 3 0 285.480 -0.164 50 0 CBAARP C[NH+](C)CCNC(=O)[C@@H]1C[NH2+]CC12CCOCC2 ZINC000257186598 352385262 /nfs/dbraw/zinc/38/52/62/352385262.db2.gz KPDWUXVSXXHIKY-NSHDSACASA-N 2 0 255.362 -0.320 50 0 CBAARP C[NH+]1CCC(O)(CNC(=O)CN2CCC[N@H+](C)CC2)CC1 ZINC000584895418 355044040 /nfs/dbraw/zinc/04/40/40/355044040.db2.gz OXFUJANMPMRTDI-UHFFFAOYSA-N 2 0 298.431 -0.803 50 0 CBAARP C[NH+](C)CCN1C[C@@H](C(=O)N2CCC[NH2+]CC2)CC1=O ZINC000237159990 189866156 /nfs/dbraw/zinc/86/61/56/189866156.db2.gz OCJPCWQVPJLXIK-LBPRGKRZSA-N 2 0 282.388 -0.782 50 0 CBAARP C[C@@H]1CN(C(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)CC[NH2+]1 ZINC000188426265 220231438 /nfs/dbraw/zinc/23/14/38/220231438.db2.gz VNXOOMUXERVAFR-NEPJUHHUSA-N 2 0 282.388 -0.783 50 0 CBAARP C[N@@H+]1CCCN(c2cnn(C[C@@H]3CC[NH2+]C3)c(=O)c2)CC1 ZINC000020535832 171241171 /nfs/dbraw/zinc/24/11/71/171241171.db2.gz MSRHISMNFICWLB-CYBMUJFWSA-N 2 0 291.399 -0.005 50 0 CBAARP C[N@H+](C[C@H](O)Cn1cccn1)CC1CC[NH+](CCO)CC1 ZINC000071877579 176286503 /nfs/dbraw/zinc/28/65/03/176286503.db2.gz CQMJUNWGGBZXKT-HNNXBMFYSA-N 2 0 296.415 -0.120 50 0 CBAARP C1COCC[NH2+]CCOCCOCCOCC[NH2+]1 ZINC000003895814 276852158 /nfs/dbraw/zinc/85/21/58/276852158.db2.gz PMPXWUQZYKQHAD-UHFFFAOYSA-N 2 0 262.350 -0.754 50 0 CBAARP C[N@@H+]1CCN2CCN(C(=O)CC3=CC[NH2+]CC3)C[C@@H]2C1 ZINC000065388173 290060801 /nfs/dbraw/zinc/06/08/01/290060801.db2.gz KCKIMGAMJXHQSV-AWEZNQCLSA-N 2 0 278.400 -0.246 50 0 CBAARP O=C(C[C@@H]1C[NH2+]CCO1)NCC[NH+]1CCCCC1 ZINC000091311089 295537744 /nfs/dbraw/zinc/53/77/44/295537744.db2.gz IJVBXABTONISTH-GFCCVEGCSA-N 2 0 255.362 -0.033 50 0 CBAARP COCC[NH+]1CCC(C(=O)N2CC[C@@H]([NH3+])C2)CC1 ZINC000534587444 328316136 /nfs/dbraw/zinc/31/61/36/328316136.db2.gz HBDZSBGSMLFFOZ-GFCCVEGCSA-N 2 0 255.362 -0.096 50 0 CBAARP O=C(CN1CCC[C@H](O)C1)NCCc1ncc[nH]1 ZINC000534589454 328317395 /nfs/dbraw/zinc/31/73/95/328317395.db2.gz DFDOGEJDUFJFIC-JTQLQIEISA-N 2 0 252.318 -0.475 50 0 CBAARP O=C(CCC[NH+]1CCCC1)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000534661963 328349718 /nfs/dbraw/zinc/34/97/18/328349718.db2.gz OKBHKDFVFLVTBF-VXGBXAGGSA-N 2 0 255.362 -0.299 50 0 CBAARP CN(CC(=O)N(C)[C@@H]1CC[N@H+](C)C1)C1CC[NH2+]CC1 ZINC000534662640 328350292 /nfs/dbraw/zinc/35/02/92/328350292.db2.gz ZCEYJLBZXHUPGF-CYBMUJFWSA-N 2 0 268.405 -0.167 50 0 CBAARP CN(C)C(=O)CN1CCC[N@H+](C[C@H]2[C@@H]3C[NH2+]C[C@H]23)CC1 ZINC000952977503 615961522 /nfs/dbraw/zinc/96/15/22/615961522.db2.gz VVUSOZHPKPLGCW-WDNDVIMCSA-N 2 0 280.416 -0.452 50 0 CBAARP