smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)C1(CNC(=O)[C@@H]2COCC[NH2+]2)CCCC1 ZINC000125647464 187194486 /nfs/dbraw/zinc/19/44/86/187194486.db2.gz HVYWBDGYJOJQAG-NSHDSACASA-N 2 1 255.362 -0.035 10 0 CBAEMP CO[C@H]1C[NH2+][C@@H](C(=O)N2CC[NH+](C(C)C)CC2)C1 ZINC000040632291 351417676 /nfs/dbraw/zinc/41/76/76/351417676.db2.gz JAYBCPATHSCOQW-VXGBXAGGSA-N 2 1 255.362 -0.084 10 0 CBAEMP CO[C@H]1C[NH2+][C@@H](C(=O)N2CC[N@H+]3CCC[C@@H]3C2)C1 ZINC000040635657 351417697 /nfs/dbraw/zinc/41/76/97/351417697.db2.gz NVOKQKRAOFGFRC-IJLUTSLNSA-N 2 1 253.346 -0.330 10 0 CBAEMP CC[N@H+]1CCC[C@@H](NC(=O)C(=O)N2CC[NH2+]CC2)C1 ZINC000049230848 351488359 /nfs/dbraw/zinc/48/83/59/351488359.db2.gz OLSPBTVUNVALFF-LLVKDONJSA-N 2 1 268.361 -0.981 10 0 CBAEMP CC[NH+]1CCN(C(=O)CN2CCC[NH2+]CC2)CC1 ZINC000061269161 351567865 /nfs/dbraw/zinc/56/78/65/351567865.db2.gz VBOBBJBXYGUGCD-UHFFFAOYSA-N 2 1 254.378 -0.554 10 0 CBAEMP CN(C)c1nc(N2CCC[C@H](C(=O)NCC[NH3+])C2)cc[nH+]1 ZINC000068690153 351621179 /nfs/dbraw/zinc/62/11/79/351621179.db2.gz CPPKCYUYCJYRKV-NSHDSACASA-N 2 1 292.387 -0.166 10 0 CBAEMP CNC(=O)C[NH+]1CCC(NC(=O)[C@@]2(C)CCC[NH2+]2)CC1 ZINC000079514162 351693035 /nfs/dbraw/zinc/69/30/35/351693035.db2.gz WXMZFJMVXRDORV-CQSZACIVSA-N 2 1 282.388 -0.545 10 0 CBAEMP C[C@@H](O)C[N@@H+]1CCN(C(=O)C[NH2+]C2CC2)C[C@H]1C ZINC000154653653 351947340 /nfs/dbraw/zinc/94/73/40/351947340.db2.gz XSVNWNIGACGZPA-GHMZBOCLSA-N 2 1 255.362 -0.348 10 0 CBAEMP C[C@@H](O)C[N@H+]1CCN(C(=O)C[NH2+]C2CC2)C[C@H]1C ZINC000154653653 351947341 /nfs/dbraw/zinc/94/73/41/351947341.db2.gz XSVNWNIGACGZPA-GHMZBOCLSA-N 2 1 255.362 -0.348 10 0 CBAEMP C[NH+]1CCN(C(=O)CCNC(=O)[C@@H]2CC[C@H]([NH3+])C2)CC1 ZINC000178699729 352080690 /nfs/dbraw/zinc/08/06/90/352080690.db2.gz SHVYQSZDJORJKW-NEPJUHHUSA-N 2 1 282.388 -0.606 10 0 CBAEMP COCC[NH+]1CCN(C(=O)[C@@H]2CC[C@@H]([NH3+])C2)CC1 ZINC000237113318 352299607 /nfs/dbraw/zinc/29/96/07/352299607.db2.gz WDSQWXJTKFCOFM-VXGBXAGGSA-N 2 1 255.362 -0.096 10 0 CBAEMP C[C@H](O)C[N@@H+]1CCN(C(=O)C[NH2+]C2CC2)C[C@H]1C ZINC000245567536 352322490 /nfs/dbraw/zinc/32/24/90/352322490.db2.gz XSVNWNIGACGZPA-MNOVXSKESA-N 2 1 255.362 -0.348 10 0 CBAEMP C[C@H](O)C[N@H+]1CCN(C(=O)C[NH2+]C2CC2)C[C@H]1C ZINC000245567536 352322494 /nfs/dbraw/zinc/32/24/94/352322494.db2.gz XSVNWNIGACGZPA-MNOVXSKESA-N 2 1 255.362 -0.348 10 0 CBAEMP COCC[NH2+]CC(=O)N1CC[N@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000246249792 352330173 /nfs/dbraw/zinc/33/01/73/352330173.db2.gz JSUURPCPMRWZSW-RYUDHWBXSA-N 2 1 273.377 -0.864 10 0 CBAEMP COCC[NH2+]CC(=O)N1CC[N@@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000246249792 352330179 /nfs/dbraw/zinc/33/01/79/352330179.db2.gz JSUURPCPMRWZSW-RYUDHWBXSA-N 2 1 273.377 -0.864 10 0 CBAEMP C[C@@H]1C[N@H+](CCN2CCO[C@@H](C[NH+](C)C)C2)CCO1 ZINC000249290327 352363126 /nfs/dbraw/zinc/36/31/26/352363126.db2.gz POIUWLZIOOSKLY-KGLIPLIRSA-N 2 1 271.405 -0.031 10 0 CBAEMP C[C@@H]1C[N@@H+](CCN2CCO[C@@H](C[NH+](C)C)C2)CCO1 ZINC000249290327 352363131 /nfs/dbraw/zinc/36/31/31/352363131.db2.gz POIUWLZIOOSKLY-KGLIPLIRSA-N 2 1 271.405 -0.031 10 0 CBAEMP C[C@H](O)C[N@H+]1CCN(C(=O)C2([NH3+])CCOCC2)C[C@H]1C ZINC000261908187 352399696 /nfs/dbraw/zinc/39/96/96/352399696.db2.gz SPLCHHUZQTXNMW-NEPJUHHUSA-N 2 1 285.388 -0.592 10 0 CBAEMP C[NH2+]CC1CCN(C(=O)[C@H]2[NH2+]CCO[C@@H]2C)CC1 ZINC000261890191 352399748 /nfs/dbraw/zinc/39/97/48/352399748.db2.gz GIEFOFVHRXIEQJ-PWSUYJOCSA-N 2 1 255.362 -0.179 10 0 CBAEMP CC[N@H+]1CCC[C@@H](NC(=O)C[C@H]2C[NH2+]CCO2)C1 ZINC000250355582 352372295 /nfs/dbraw/zinc/37/22/95/352372295.db2.gz SCQUEMQVDDONFD-NEPJUHHUSA-N 2 1 255.362 -0.035 10 0 CBAEMP CCNC(=O)NC(=O)C[N@@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 ZINC000261583438 352388763 /nfs/dbraw/zinc/38/87/63/352388763.db2.gz RTARXVJPBOXMNO-GUBZILKMSA-N 2 1 254.334 -0.499 10 0 CBAEMP CCNC(=O)NC(=O)C[N@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 ZINC000261583438 352388764 /nfs/dbraw/zinc/38/87/64/352388764.db2.gz RTARXVJPBOXMNO-GUBZILKMSA-N 2 1 254.334 -0.499 10 0 CBAEMP CCCNC(=O)NC(=O)C[N@@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@@H]2C1 ZINC000261608272 352390839 /nfs/dbraw/zinc/39/08/39/352390839.db2.gz RUDBEEDZLFMBPB-HBNTYKKESA-N 2 1 268.361 -0.109 10 0 CBAEMP CCCNC(=O)NC(=O)C[N@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@@H]2C1 ZINC000261608272 352390842 /nfs/dbraw/zinc/39/08/42/352390842.db2.gz RUDBEEDZLFMBPB-HBNTYKKESA-N 2 1 268.361 -0.109 10 0 CBAEMP CC(=O)N1CCN(C(=O)C[N@@H+]2C[C@@H]3CC[C@@H]([NH3+])[C@H]3C2)CC1 ZINC000261617242 352390858 /nfs/dbraw/zinc/39/08/58/352390858.db2.gz FWGPSCFZQXMUES-MELADBBJSA-N 2 1 294.399 -0.654 10 0 CBAEMP CC(=O)N1CCN(C(=O)C[N@H+]2C[C@@H]3CC[C@@H]([NH3+])[C@H]3C2)CC1 ZINC000261617242 352390862 /nfs/dbraw/zinc/39/08/62/352390862.db2.gz FWGPSCFZQXMUES-MELADBBJSA-N 2 1 294.399 -0.654 10 0 CBAEMP CCCNC(=O)NC(=O)C[N@@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 ZINC000261608266 352391218 /nfs/dbraw/zinc/39/12/18/352391218.db2.gz RUDBEEDZLFMBPB-DCAQKATOSA-N 2 1 268.361 -0.109 10 0 CBAEMP CCCNC(=O)NC(=O)C[N@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 ZINC000261608266 352391222 /nfs/dbraw/zinc/39/12/22/352391222.db2.gz RUDBEEDZLFMBPB-DCAQKATOSA-N 2 1 268.361 -0.109 10 0 CBAEMP CCCNC(=O)NC(=O)C[N@@H+]1C[C@@H]2CC[C@H]([NH3+])[C@@H]2C1 ZINC000261608263 352391323 /nfs/dbraw/zinc/39/13/23/352391323.db2.gz RUDBEEDZLFMBPB-AXFHLTTASA-N 2 1 268.361 -0.109 10 0 CBAEMP CCCNC(=O)NC(=O)C[N@H+]1C[C@@H]2CC[C@H]([NH3+])[C@@H]2C1 ZINC000261608263 352391324 /nfs/dbraw/zinc/39/13/24/352391324.db2.gz RUDBEEDZLFMBPB-AXFHLTTASA-N 2 1 268.361 -0.109 10 0 CBAEMP CC(=O)N1CCN(C(=O)C[N@@H+]2C[C@@H]3CC[C@H]([NH3+])[C@H]3C2)CC1 ZINC000261617241 352391364 /nfs/dbraw/zinc/39/13/64/352391364.db2.gz FWGPSCFZQXMUES-IHRRRGAJSA-N 2 1 294.399 -0.654 10 0 CBAEMP CC(=O)N1CCN(C(=O)C[N@H+]2C[C@@H]3CC[C@H]([NH3+])[C@H]3C2)CC1 ZINC000261617241 352391365 /nfs/dbraw/zinc/39/13/65/352391365.db2.gz FWGPSCFZQXMUES-IHRRRGAJSA-N 2 1 294.399 -0.654 10 0 CBAEMP C[C@H]([NH3+])CC(=O)N1C[C@H]([NH+]2CCOCC2)[C@@H](C)C1 ZINC000261734064 352395639 /nfs/dbraw/zinc/39/56/39/352395639.db2.gz GAQZJZAFJAIMDK-SRVKXCTJSA-N 2 1 255.362 -0.097 10 0 CBAEMP CC[C@@H]1CN(C(=O)C2([NH3+])CCOCC2)CC[N@H+]1C[C@@H](C)O ZINC000261851602 352398387 /nfs/dbraw/zinc/39/83/87/352398387.db2.gz MJZPZMAXWVXCLY-CHWSQXEVSA-N 2 1 299.415 -0.202 10 0 CBAEMP COCCN1CCN(C(=O)[C@H](N)COC)C[C@H]1C ZINC000262211622 352410007 /nfs/dbraw/zinc/41/00/07/352410007.db2.gz DZBRHIFLWAAMIE-GHMZBOCLSA-N 2 1 259.350 -0.861 10 0 CBAEMP COCC[NH+]1CCC(NC(=O)[C@H]2[NH2+]CCO[C@@H]2C)CC1 ZINC000262353381 352418400 /nfs/dbraw/zinc/41/84/00/352418400.db2.gz UPFZCTMVJNEOQK-YPMHNXCESA-N 2 1 285.388 -0.410 10 0 CBAEMP C[C@H]1OCC[NH2+][C@@H]1C(=O)NC[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000262408891 352420347 /nfs/dbraw/zinc/42/03/47/352420347.db2.gz ZAEUGZXYHFKUQI-MDZLAQPJSA-N 2 1 267.373 -0.036 10 0 CBAEMP C[C@H]1OCC[NH2+][C@@H]1C(=O)NC[C@@H]1CC[N@H+](C2CC2)C1 ZINC000262408891 352420348 /nfs/dbraw/zinc/42/03/48/352420348.db2.gz ZAEUGZXYHFKUQI-MDZLAQPJSA-N 2 1 267.373 -0.036 10 0 CBAEMP COCC[N@@H+]1CCN(C(=O)C[C@@H](C[NH3+])OC)C[C@H]1C ZINC000262752985 352432344 /nfs/dbraw/zinc/43/23/44/352432344.db2.gz CJBSTNLDBZHUHZ-NEPJUHHUSA-N 2 1 273.377 -0.471 10 0 CBAEMP COCC[N@H+]1CCN(C(=O)C[C@@H](C[NH3+])OC)C[C@H]1C ZINC000262752985 352432345 /nfs/dbraw/zinc/43/23/45/352432345.db2.gz CJBSTNLDBZHUHZ-NEPJUHHUSA-N 2 1 273.377 -0.471 10 0 CBAEMP COCC[N@@H+]1CCN(C(=O)C[C@H](C[NH3+])OC)C[C@@H]1C ZINC000262752986 352432643 /nfs/dbraw/zinc/43/26/43/352432643.db2.gz CJBSTNLDBZHUHZ-NWDGAFQWSA-N 2 1 273.377 -0.471 10 0 CBAEMP COCC[N@H+]1CCN(C(=O)C[C@H](C[NH3+])OC)C[C@@H]1C ZINC000262752986 352432647 /nfs/dbraw/zinc/43/26/47/352432647.db2.gz CJBSTNLDBZHUHZ-NWDGAFQWSA-N 2 1 273.377 -0.471 10 0 CBAEMP CNC(=O)c1ccc(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)cc1 ZINC000263198743 352439428 /nfs/dbraw/zinc/43/94/28/352439428.db2.gz IUOJMISTEUVZEB-STQMWFEESA-N 2 1 263.341 -0.284 10 0 CBAEMP C[N@@H+](CCNC(=O)[C@@H]([NH3+])C1CCOCC1)C1CC1 ZINC000261949029 352401646 /nfs/dbraw/zinc/40/16/46/352401646.db2.gz JYAICLHDAZZHDE-LBPRGKRZSA-N 2 1 255.362 -0.049 10 0 CBAEMP COC(=O)c1cc(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)c[nH]1 ZINC000262066555 352405187 /nfs/dbraw/zinc/40/51/87/352405187.db2.gz BGEQBDZCCYGIPE-KOLCDFICSA-N 2 1 253.302 -0.529 10 0 CBAEMP CC(C)C[N@H+]1CCO[C@@H](CNC(=O)C2C[NH2+]C2)C1 ZINC000263344258 352443517 /nfs/dbraw/zinc/44/35/17/352443517.db2.gz YNMIBZJTSGALEQ-LBPRGKRZSA-N 2 1 255.362 -0.321 10 0 CBAEMP COCC[N@@H+](C)C[C@H](O)CN1CC[C@H]([NH+](C)C)C1 ZINC000310801233 352761887 /nfs/dbraw/zinc/76/18/87/352761887.db2.gz ANFJIAWFXSTLKU-STQMWFEESA-N 2 1 259.394 -0.439 10 0 CBAEMP COCC[N@@H+](C)C[C@H](O)CN1C[C@@H](C)[C@@H]([NH+](C)C)C1 ZINC000311693104 352770544 /nfs/dbraw/zinc/77/05/44/352770544.db2.gz KQNKCPOMLFPNNT-RDBSUJKOSA-N 2 1 273.421 -0.193 10 0 CBAEMP CC[N@H+]1CCC[C@H](NS(=O)(=O)C[C@@H]2C[NH2+]CCO2)C1 ZINC000311889778 352771070 /nfs/dbraw/zinc/77/10/70/352771070.db2.gz DAILJWCKNLIRPB-RYUDHWBXSA-N 2 1 291.417 -0.622 10 0 CBAEMP CN1CCN(C)[C@H](C[NH2+][C@@H]2CCC[C@H]2[C@H]2COCC[NH2+]2)C1 ZINC000262036071 282941985 /nfs/dbraw/zinc/94/19/85/282941985.db2.gz XYGZHHUEFHDNJN-KLHDSHLOSA-N 2 1 296.459 -0.021 10 0 CBAEMP [NH3+]CCN1CC[NH2+]C[C@H]1S(=O)(=O)c1ccccc1 ZINC000616635927 356103369 /nfs/dbraw/zinc/10/33/69/356103369.db2.gz NOPVQORTLFWLAL-GFCCVEGCSA-N 2 1 269.370 -0.350 10 0 CBAEMP C[C@@H]1C[N@H+](CC(=O)NC2CCOCC2)C[C@H]1C[NH3+] ZINC000631840125 356910795 /nfs/dbraw/zinc/91/07/95/356910795.db2.gz PULSBVLZAWPYBN-GHMZBOCLSA-N 2 1 255.362 -0.192 10 0 CBAEMP C[C@@H]1C[N@@H+](CC(=O)NC2CCOCC2)C[C@H]1C[NH3+] ZINC000631840125 356910797 /nfs/dbraw/zinc/91/07/97/356910797.db2.gz PULSBVLZAWPYBN-GHMZBOCLSA-N 2 1 255.362 -0.192 10 0 CBAEMP C[C@H]1C[N@@H+](CCCS(=O)(=O)N(C)C)C[C@H]1C[NH3+] ZINC000631840224 356911210 /nfs/dbraw/zinc/91/12/10/356911210.db2.gz QNURUDUEXNJESN-WDEREUQCSA-N 2 1 263.407 -0.206 10 0 CBAEMP C[C@H]1OCC[NH2+][C@@H]1C(=O)N(C)C1CC[NH+](C)CC1 ZINC000262228929 291209448 /nfs/dbraw/zinc/20/94/48/291209448.db2.gz KBYBLFKQYBXDDT-PWSUYJOCSA-N 2 1 255.362 -0.084 10 0 CBAEMP CN1CC[N@@H+](C)C[C@H]1CNC(=O)[C@H]1CCC[C@@H]([NH3+])C1 ZINC000250422690 372895762 /nfs/dbraw/zinc/89/57/62/372895762.db2.gz ZRRMCZBIYWIJON-YNEHKIRRSA-N 2 1 268.405 -0.134 10 0 CBAEMP COC[C@@]1(C(=O)N2CC[N@H+]3CCC[C@@H]3C2)CC[NH2+]C1 ZINC000261669939 372906695 /nfs/dbraw/zinc/90/66/95/372906695.db2.gz ZXHSLQGNGJRIKJ-TZMCWYRMSA-N 2 1 267.373 -0.081 10 0 CBAEMP CC(C)[N@@H+]1C[C@H](NC(=O)NCCN2CC[NH2+]CC2)[C@@H](C)C1 ZINC000333659524 205563803 /nfs/dbraw/zinc/56/38/03/205563803.db2.gz WUSQBRVHKRSDEF-KBPBESRZSA-N 2 1 297.447 -0.081 10 0 CBAEMP COCC[N@H+]1CCCN(C(=O)[C@@H]2C[NH2+]CCOC2)CC1 ZINC000643774692 374412325 /nfs/dbraw/zinc/41/23/25/374412325.db2.gz LCJCLRFIQLQQSR-CYBMUJFWSA-N 2 1 285.388 -0.597 10 0 CBAEMP C[NH2+][C@H](C(=O)NC[C@@H](C)[NH+](C)C)c1cnn(C)c1 ZINC000262029891 190046946 /nfs/dbraw/zinc/04/69/46/190046946.db2.gz BKACPJAQXCQXFJ-KOLCDFICSA-N 2 1 253.350 -0.253 10 0 CBAEMP Cn1cc([C@H]2C[NH2+]C[C@@H]2C(=O)NC[C@@H]2CCC[N@H+]2C)cn1 ZINC000262255449 190051612 /nfs/dbraw/zinc/05/16/12/190051612.db2.gz LUNJTKNPWNYFNW-MJBXVCDLSA-N 2 1 291.399 -0.067 10 0 CBAEMP COCC[N@H+]1CCC[C@@H]1CNC(=O)[C@H]([NH3+])COC ZINC000262283311 285027592 /nfs/dbraw/zinc/02/75/92/285027592.db2.gz LZIQYHJZKOAGSL-GHMZBOCLSA-N 2 1 259.350 -0.813 10 0 CBAEMP COCC[N@H+]1CCC[C@H]1CNC(=O)[C@@H]([NH3+])C1CCOCC1 ZINC000261740535 285036068 /nfs/dbraw/zinc/03/60/68/285036068.db2.gz DJCVVMGUFOFNKJ-KBPBESRZSA-N 2 1 299.415 -0.033 10 0 CBAEMP C[N@@H+](CC(=O)N1CC[NH2+]CC1)C[C@@H]1CCOCO1 ZINC000038031470 174025830 /nfs/dbraw/zinc/02/58/30/174025830.db2.gz MAHVJVOUZXMCMS-NSHDSACASA-N 2 1 257.334 -0.887 10 0 CBAEMP C[N@H+](CC(=O)N1CC[NH2+]CC1)C[C@@H]1CCOCO1 ZINC000038031470 174025832 /nfs/dbraw/zinc/02/58/32/174025832.db2.gz MAHVJVOUZXMCMS-NSHDSACASA-N 2 1 257.334 -0.887 10 0 CBAEMP 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RYJPIPTYWGZMSJ-NEPJUHHUSA-N 2 1 255.362 -0.179 10 0 CBAEMP CC(C)[N@H+]1CC[C@H](CNC(=O)[C@@H]2COCC[NH2+]2)C1 ZINC000088371546 544434096 /nfs/dbraw/zinc/43/40/96/544434096.db2.gz RYJPIPTYWGZMSJ-NEPJUHHUSA-N 2 1 255.362 -0.179 10 0 CBAEMP [NH3+]CCn1cc(C(=O)N2CC[N@@H+]3CCCC[C@@H]3C2)nn1 ZINC000089699587 544436010 /nfs/dbraw/zinc/43/60/10/544436010.db2.gz GLPYBFHVINJLMU-LLVKDONJSA-N 2 1 278.360 -0.453 10 0 CBAEMP [NH3+]CCn1cc(C(=O)N2CC[N@H+]3CCCC[C@@H]3C2)nn1 ZINC000089699587 544436017 /nfs/dbraw/zinc/43/60/17/544436017.db2.gz GLPYBFHVINJLMU-LLVKDONJSA-N 2 1 278.360 -0.453 10 0 CBAEMP C[C@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)c1cn(CC[NH3+])nn1 ZINC000094460101 544444140 /nfs/dbraw/zinc/44/41/40/544444140.db2.gz VFINDTHJECZJJH-WDEREUQCSA-N 2 1 278.360 -0.455 10 0 CBAEMP Cn1nnc2cc(C[NH2+]C[C@@H]3C[NH2+]C[C@@H]3O)ccc21 ZINC000262191836 544518318 /nfs/dbraw/zinc/51/83/18/544518318.db2.gz YTTPHQSEBFJHNK-MFKMUULPSA-N 2 1 261.329 -0.362 10 0 CBAEMP CN(C)c1ncc(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2O)s1 ZINC000262156650 544519143 /nfs/dbraw/zinc/51/91/43/544519143.db2.gz SBWHYHWUQTTWKQ-PSASIEDQSA-N 2 1 256.375 -0.121 10 0 CBAEMP O=C(CN1CC[NH2+]CC1)N1CC[N@H+]2CCC[C@H]2C1 ZINC000037812680 419410025 /nfs/dbraw/zinc/41/00/25/419410025.db2.gz LMRVFFOZXUBWDE-LBPRGKRZSA-N 2 1 252.362 -0.802 10 0 CBAEMP O=C([C@H]1CC[NH2+]C1)N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000062114536 419459650 /nfs/dbraw/zinc/45/96/50/419459650.db2.gz KQMNCLLQXFBZOP-STQMWFEESA-N 2 1 267.373 -0.081 10 0 CBAEMP C[C@]1(C(=O)NC[C@H]2C[N@H+]3CCN2CCC3)CCC[NH2+]1 ZINC000394379086 544578587 /nfs/dbraw/zinc/57/85/87/544578587.db2.gz BPGQNAMHLFYXQZ-GXTWGEPZSA-N 2 1 266.389 -0.365 10 0 CBAEMP CC(C)[N@@H+](C)C[C@H](O)C[NH2+][C@@H]1CCC(=O)N[C@H]1C ZINC000393000316 544578750 /nfs/dbraw/zinc/57/87/50/544578750.db2.gz KFTRTKWPRZBZPA-QJPTWQEYSA-N 2 1 257.378 -0.056 10 0 CBAEMP CCC[C@@H]([NH3+])C(=O)NC[C@@H]1C[N@H+]2CCN1CCC2 ZINC000394381992 544580455 /nfs/dbraw/zinc/58/04/55/544580455.db2.gz OMSRCKBGUVWGIK-VXGBXAGGSA-N 2 1 254.378 -0.380 10 0 CBAEMP O=C(C[C@H]1CCC[NH2+]C1)NC[C@@H]1C[N@H+]2CCN1CCC2 ZINC000394393365 544581067 /nfs/dbraw/zinc/58/10/67/544581067.db2.gz YOILJULJBXEVSU-ZIAGYGMSSA-N 2 1 280.416 -0.118 10 0 CBAEMP C[C@@H]1[NH2+]CCC[C@@H]1C(=O)NC[C@H]1C[N@H+]2CCN1CCC2 ZINC000394393299 544581707 /nfs/dbraw/zinc/58/17/07/544581707.db2.gz XWROHXSDAKPXII-IHRRRGAJSA-N 2 1 280.416 -0.119 10 0 CBAEMP CCC[C@H]([NH3+])C(=O)NC[C@H]1C[N@H+]2CCN1CCC2 ZINC000394381990 544582019 /nfs/dbraw/zinc/58/20/19/544582019.db2.gz OMSRCKBGUVWGIK-RYUDHWBXSA-N 2 1 254.378 -0.380 10 0 CBAEMP C[NH+](C)C[C@H]1CC[N@H+](C[C@@H](O)CN2CCCC2=O)C1 ZINC000247533024 419593074 /nfs/dbraw/zinc/59/30/74/419593074.db2.gz XRVMMULCAPXVBI-CHWSQXEVSA-N 2 1 269.389 -0.147 10 0 CBAEMP C[NH+](C)C[C@H]1CC[N@@H+](C[C@@H](O)CN2CCCC2=O)C1 ZINC000247533024 419593084 /nfs/dbraw/zinc/59/30/84/419593084.db2.gz XRVMMULCAPXVBI-CHWSQXEVSA-N 2 1 269.389 -0.147 10 0 CBAEMP CNC(=O)NC(=O)CC[N@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 ZINC000261558779 419599979 /nfs/dbraw/zinc/59/99/79/419599979.db2.gz DJNFUDWBVHCMDW-GUBZILKMSA-N 2 1 254.334 -0.499 10 0 CBAEMP CC(C)(C)[N@H+]1CC[C@@H](NC(=O)[C@@H]2COCCN2)C1 ZINC000662853514 419746841 /nfs/dbraw/zinc/74/68/41/419746841.db2.gz PLIRYTBJQIEAHN-MNOVXSKESA-N 2 1 255.362 -0.036 10 0 CBAEMP CCC[N@H+]1CC[C@@H](NC(=O)[C@H]2C[NH2+]CCOC2)C1 ZINC000662910502 419766525 /nfs/dbraw/zinc/76/65/25/419766525.db2.gz OKZABNJFZYLASP-NWDGAFQWSA-N 2 1 255.362 -0.177 10 0 CBAEMP CC[N@H+]1CCC[C@H]1CNC(=O)[C@H]1C[NH2+]CCOC1 ZINC000649277265 419858493 /nfs/dbraw/zinc/85/84/93/419858493.db2.gz QKRMRCAHWUMGNE-RYUDHWBXSA-N 2 1 255.362 -0.177 10 0 CBAEMP O=C(N[C@@H]1CC[N@H+]2CCC[C@H]2C1)[C@@H]1C[NH2+]CCOC1 ZINC000649297747 419867095 /nfs/dbraw/zinc/86/70/95/419867095.db2.gz UYEFBYQTHKMIEK-UPJWGTAASA-N 2 1 267.373 -0.035 10 0 CBAEMP COCC[N@@H+](C)CCNC(=O)[C@]1(COC)CCC[NH2+]1 ZINC000649314032 419877500 /nfs/dbraw/zinc/87/75/00/419877500.db2.gz INBNFHWWSYAFTF-CYBMUJFWSA-N 2 1 273.377 -0.551 10 0 CBAEMP O=C(N[C@@H]1CC[N@H+]2CCC[C@@H]2C1)[C@H]1C[NH2+]CCOC1 ZINC000649297749 419864353 /nfs/dbraw/zinc/86/43/53/419864353.db2.gz UYEFBYQTHKMIEK-YNEHKIRRSA-N 2 1 267.373 -0.035 10 0 CBAEMP COCC[N@H+](C)C[C@@H](O)CN(C)C[C@@H]1C[NH+](C)CCO1 ZINC000653552641 420150139 /nfs/dbraw/zinc/15/01/39/420150139.db2.gz ZYAMYVDICVWCCG-KGLIPLIRSA-N 2 1 289.420 -0.812 10 0 CBAEMP COCC[N@@H+](C)C[C@@H](O)CN(C)C[C@@H]1C[NH+](C)CCO1 ZINC000653552641 420150141 /nfs/dbraw/zinc/15/01/41/420150141.db2.gz ZYAMYVDICVWCCG-KGLIPLIRSA-N 2 1 289.420 -0.812 10 0 CBAEMP COCC[NH+](C)C[C@@H](O)CN(C)C[C@@H]1C[N@H+](C)CCO1 ZINC000653552641 420150146 /nfs/dbraw/zinc/15/01/46/420150146.db2.gz ZYAMYVDICVWCCG-KGLIPLIRSA-N 2 1 289.420 -0.812 10 0 CBAEMP COCC[NH+](C)C[C@@H](O)CN(C)C[C@@H]1C[N@@H+](C)CCO1 ZINC000653552641 420150147 /nfs/dbraw/zinc/15/01/47/420150147.db2.gz ZYAMYVDICVWCCG-KGLIPLIRSA-N 2 1 289.420 -0.812 10 0 CBAEMP CC(C)[N@@H+](C)C[C@H](O)CN(C)C[C@H]1CN(C)CCO1 ZINC000656696894 420317545 /nfs/dbraw/zinc/31/75/45/420317545.db2.gz KFOPCSDVKNTYCC-ZIAGYGMSSA-N 2 1 273.421 -0.050 10 0 CBAEMP CC(C)[N@H+](C)C[C@H](O)CN(C)C[C@H]1C[NH+](C)CCO1 ZINC000656696894 420317548 /nfs/dbraw/zinc/31/75/48/420317548.db2.gz KFOPCSDVKNTYCC-ZIAGYGMSSA-N 2 1 273.421 -0.050 10 0 CBAEMP CC(C)[N@@H+](C)C[C@H](O)CN(C)C[C@H]1C[NH+](C)CCO1 ZINC000656696894 420317554 /nfs/dbraw/zinc/31/75/54/420317554.db2.gz KFOPCSDVKNTYCC-ZIAGYGMSSA-N 2 1 273.421 -0.050 10 0 CBAEMP CC(C)[NH+](C)C[C@H](O)CN(C)C[C@H]1C[N@H+](C)CCO1 ZINC000656696894 420317555 /nfs/dbraw/zinc/31/75/55/420317555.db2.gz KFOPCSDVKNTYCC-ZIAGYGMSSA-N 2 1 273.421 -0.050 10 0 CBAEMP CC(C)[NH+](C)C[C@H](O)CN(C)C[C@H]1C[N@@H+](C)CCO1 ZINC000656696894 420317557 /nfs/dbraw/zinc/31/75/57/420317557.db2.gz KFOPCSDVKNTYCC-ZIAGYGMSSA-N 2 1 273.421 -0.050 10 0 CBAEMP COCC[N@H+]1CCC[C@H]1CNC(=O)[C@H]([NH3+])C1CCOCC1 ZINC000261740538 277223339 /nfs/dbraw/zinc/22/33/39/277223339.db2.gz DJCVVMGUFOFNKJ-UONOGXRCSA-N 2 1 299.415 -0.033 10 0 CBAEMP COCC[N@H+]1CC[C@H](NC(=O)C2(C[NH3+])CCOCC2)C1 ZINC000262329103 277226560 /nfs/dbraw/zinc/22/65/60/277226560.db2.gz SDCURTKSHPYKNQ-LBPRGKRZSA-N 2 1 285.388 -0.421 10 0 CBAEMP C[C@H]1OCC[NH2+][C@@H]1C(=O)N1C[C@@H]2CCC[C@H]([NH3+])[C@H]2C1 ZINC000262325342 280057944 /nfs/dbraw/zinc/05/79/44/280057944.db2.gz RUJRAUMXMLNFBP-MOLYVOAJSA-N 2 1 267.373 -0.051 10 0 CBAEMP C[C@H]1OCC[NH2+][C@@H]1C(=O)N[C@@H]1CC[N@H+](C)[C@@H](C)C1 ZINC000262313451 280058750 /nfs/dbraw/zinc/05/87/50/280058750.db2.gz QOVNAEHMLINZLW-QCNOEVLYSA-N 2 1 255.362 -0.038 10 0 CBAEMP C[C@H]1OCC[NH2+][C@@H]1C(=O)N[C@@H]1CC[N@@H+](C)[C@@H](C)C1 ZINC000262313451 280058754 /nfs/dbraw/zinc/05/87/54/280058754.db2.gz QOVNAEHMLINZLW-QCNOEVLYSA-N 2 1 255.362 -0.038 10 0 CBAEMP CC[C@@H]1CN(C(=O)C[C@H](C[NH3+])OC)CC[N@H+]1C[C@H](C)O ZINC000262824540 280352050 /nfs/dbraw/zinc/35/20/50/280352050.db2.gz XWNBSOVJLISDCA-YNEHKIRRSA-N 2 1 287.404 -0.346 10 0 CBAEMP [NH3+]C1(C(=O)N2CC[N@H+]3CCC[C@@H]3C2)CCOCC1 ZINC000127813993 303354638 /nfs/dbraw/zinc/35/46/38/303354638.db2.gz GTYNOKZBGGBEPW-LLVKDONJSA-N 2 1 253.346 -0.199 10 0 CBAEMP CCN(CCC[NH+](CC)CC)C(=O)[C@H]([NH3+])CC(N)=O ZINC000230712441 582129566 /nfs/dbraw/zinc/12/95/66/582129566.db2.gz USLSNSIMJHUTQC-LLVKDONJSA-N 2 1 272.393 -0.231 10 0 CBAEMP COCC[N@H+](C)CCNS(=O)(=O)CC[NH2+]C(C)C ZINC000061399763 523609000 /nfs/dbraw/zinc/60/90/00/523609000.db2.gz JLQVSJMVOINBBZ-UHFFFAOYSA-N 2 1 281.422 -0.518 10 0 CBAEMP COCC[N@@H+](C)CCNS(=O)(=O)CC[NH2+]C(C)C ZINC000061399763 523609008 /nfs/dbraw/zinc/60/90/08/523609008.db2.gz JLQVSJMVOINBBZ-UHFFFAOYSA-N 2 1 281.422 -0.518 10 0 CBAEMP CC[C@H](C)[NH+]1CCN(S(=O)(=O)N(C)CCC[NH3+])CC1 ZINC000055073791 523956606 /nfs/dbraw/zinc/95/66/06/523956606.db2.gz QOQKIEUDRDJGMO-LBPRGKRZSA-N 2 1 292.449 -0.072 10 0 CBAEMP CC(C)[C@H]([NH3+])C(=O)NCC(=O)N1CC[N@H+]2CCCC[C@@H]2C1 ZINC000126184671 529036482 /nfs/dbraw/zinc/03/64/82/529036482.db2.gz HQOVMRUAUXFQDF-OCCSQVGLSA-N 2 1 296.415 -0.217 10 0 CBAEMP CN1CC[N@@H+](C)C[C@@H]1CNC(=O)[C@]1(C)CCCC[NH2+]1 ZINC000136209896 582125714 /nfs/dbraw/zinc/12/57/14/582125714.db2.gz MJSYIDZDFVPTFA-JSGCOSHPSA-N 2 1 268.405 -0.119 10 0 CBAEMP C[C@@H]1C[NH2+]C[C@H]1C(=O)NC[C@@H]1C[N@H+]2CCC[C@H]2CO1 ZINC000300519261 582130462 /nfs/dbraw/zinc/13/04/62/582130462.db2.gz BVMDKXUQMRKBGX-YVECIDJPSA-N 2 1 267.373 -0.179 10 0 CBAEMP C[N@@H+]1CCC[C@]2(CC1)NC[C@]1(COCC[NH2+]1)CO2 ZINC000757145409 582305172 /nfs/dbraw/zinc/30/51/72/582305172.db2.gz OTMQEELRQIOLIY-STQMWFEESA-N 2 1 255.362 -0.223 10 0 CBAEMP C[N@H+]1CCC[C@]2(CC1)NC[C@]1(COCC[NH2+]1)CO2 ZINC000757145409 582305173 /nfs/dbraw/zinc/30/51/73/582305173.db2.gz OTMQEELRQIOLIY-STQMWFEESA-N 2 1 255.362 -0.223 10 0 CBAEMP C[NH+](C)CCOc1cccc(NC(=O)[C@@H]([NH3+])CC(N)=O)c1 ZINC000037629156 656003240 /nfs/dbraw/zinc/00/32/40/656003240.db2.gz LTCOKNUAIBENEO-LBPRGKRZSA-N 2 1 294.355 -0.232 10 0 CBAEMP [NH3+]CC1(C(=O)NC[C@H]2C[N@H+]3CCC[C@@H]3CO2)CCOCC1 ZINC000091666839 656059294 /nfs/dbraw/zinc/05/92/94/656059294.db2.gz UJAOBZTZNVRLCR-OLZOCXBDSA-N 2 1 297.399 -0.279 10 0 CBAEMP C[C@H](C[N@@H+](C)Cc1ccccc1)NC(=O)CNC(=O)C[NH3+] ZINC000261549160 656124805 /nfs/dbraw/zinc/12/48/05/656124805.db2.gz OHLBSAMPXWSEGU-GFCCVEGCSA-N 2 1 292.383 -0.302 10 0 CBAEMP CN1CC[N@@H+](C)C[C@H]1CNC(=O)CC[C@H]1CCC[NH2+]1 ZINC000261594066 656125204 /nfs/dbraw/zinc/12/52/04/656125204.db2.gz NHUKRPQFKGVPBH-CHWSQXEVSA-N 2 1 268.405 -0.119 10 0 CBAEMP C[C@H]1OCC[NH2+][C@@H]1C(=O)NC[C@]1(C)CCC[NH2+]C1 ZINC000262289251 656130751 /nfs/dbraw/zinc/13/07/51/656130751.db2.gz OMFKRHMYALHSKX-NTZNESFSSA-N 2 1 255.362 -0.131 10 0 CBAEMP C[N@@H+]1C[C@@H]2CN(Cc3noc(C[NH3+])n3)C[C@]2(C)C1 ZINC000702335547 656180326 /nfs/dbraw/zinc/18/03/26/656180326.db2.gz AARCWMFPISQHKJ-SKDRFNHKSA-N 2 1 251.334 -0.088 10 0 CBAEMP C[N@H+]1C[C@@H]2CN(Cc3noc(C[NH3+])n3)C[C@]2(C)C1 ZINC000702335547 656180328 /nfs/dbraw/zinc/18/03/28/656180328.db2.gz AARCWMFPISQHKJ-SKDRFNHKSA-N 2 1 251.334 -0.088 10 0 CBAEMP C[C@@H]1C[N@H+]2CCCC[C@@H]2CN1C(=O)[C@@H](N)C[NH+](C)C ZINC000702419703 656180819 /nfs/dbraw/zinc/18/08/19/656180819.db2.gz WJNGITGBYSKNGT-UPJWGTAASA-N 2 1 268.405 -0.040 10 0 CBAEMP CN(C[C@H](O)C[NH+]1CCCC1)C[C@H]1C[N@H+](C)CCO1 ZINC000707868068 656190811 /nfs/dbraw/zinc/19/08/11/656190811.db2.gz KIXQDYJTVWQEBC-UONOGXRCSA-N 2 1 271.405 -0.295 10 0 CBAEMP CN(C[C@H](O)C[NH+]1CCCC1)C[C@H]1C[N@@H+](C)CCO1 ZINC000707868068 656190813 /nfs/dbraw/zinc/19/08/13/656190813.db2.gz KIXQDYJTVWQEBC-UONOGXRCSA-N 2 1 271.405 -0.295 10 0 CBAEMP C[C@H]1C[N@H+](CCN2CCCS2(=O)=O)C[C@H]1C[NH3+] ZINC000708875261 656195187 /nfs/dbraw/zinc/19/51/87/656195187.db2.gz AGOFEWMAZVGAGW-WDEREUQCSA-N 2 1 261.391 -0.452 10 0 CBAEMP C[C@H]1C[N@@H+](CCN2CCCS2(=O)=O)C[C@H]1C[NH3+] ZINC000708875261 656195189 /nfs/dbraw/zinc/19/51/89/656195189.db2.gz AGOFEWMAZVGAGW-WDEREUQCSA-N 2 1 261.391 -0.452 10 0 CBAEMP C[C@H]1C[N@H+](CCN2CCCS2(=O)=O)C[C@@H]1C[NH3+] ZINC000708875260 656195348 /nfs/dbraw/zinc/19/53/48/656195348.db2.gz AGOFEWMAZVGAGW-QWRGUYRKSA-N 2 1 261.391 -0.452 10 0 CBAEMP C[C@H]1C[N@@H+](CCN2CCCS2(=O)=O)C[C@@H]1C[NH3+] ZINC000708875260 656195350 /nfs/dbraw/zinc/19/53/50/656195350.db2.gz AGOFEWMAZVGAGW-QWRGUYRKSA-N 2 1 261.391 -0.452 10 0 CBAEMP COC[C@@]1(C(=O)N2CC[N@H+]3CCC[C@@H]3C2)C[NH2+]CCO1 ZINC000710749171 656200671 /nfs/dbraw/zinc/20/06/71/656200671.db2.gz XFJGUIUOZKDHEO-TZMCWYRMSA-N 2 1 283.372 -0.702 10 0 CBAEMP C[C@@H]1C[N@H+](C)C[C@@H](C(=O)N(C)CC[NH+](C)CCO)O1 ZINC000912598766 657287567 /nfs/dbraw/zinc/28/75/67/657287567.db2.gz GCTFLHBVLUOSQH-NEPJUHHUSA-N 2 1 273.377 -0.912 10 0 CBAEMP C[C@@H]1C[N@@H+](C)C[C@@H](C(=O)N(C)CC[NH+](C)CCO)O1 ZINC000912598766 657287590 /nfs/dbraw/zinc/28/75/90/657287590.db2.gz GCTFLHBVLUOSQH-NEPJUHHUSA-N 2 1 273.377 -0.912 10 0 CBAEMP C[C@@H]1C[NH+](C)C[C@@H](C(=O)N(C)CC[N@H+](C)CCO)O1 ZINC000912598766 657287616 /nfs/dbraw/zinc/28/76/16/657287616.db2.gz GCTFLHBVLUOSQH-NEPJUHHUSA-N 2 1 273.377 -0.912 10 0 CBAEMP C[C@@H]1C[NH+](C)C[C@@H](C(=O)N(C)CC[N@@H+](C)CCO)O1 ZINC000912598766 657287638 /nfs/dbraw/zinc/28/76/38/657287638.db2.gz GCTFLHBVLUOSQH-NEPJUHHUSA-N 2 1 273.377 -0.912 10 0 CBAEMP CC(C)[C@H]([NH3+])C(=O)NCC(=O)N1C[C@H]2CCC[N@H+]2C[C@H]1C ZINC000126441882 187240199 /nfs/dbraw/zinc/24/01/99/187240199.db2.gz QHMRDHDQHHAVJW-BZPMIXESSA-N 2 1 296.415 -0.219 10 0 CBAEMP CN1CC[NH+](CCCNC(=O)[C@@H]2CCC[C@H]2[NH3+])CC1 ZINC000085370818 179040760 /nfs/dbraw/zinc/04/07/60/179040760.db2.gz AVDVWEFVKWGRQK-CHWSQXEVSA-N 2 1 268.405 -0.133 10 0 CBAEMP CC(C)[C@@H](CNC(=O)[C@H]1CC[NH2+]C1)N1CC[NH+](C)CC1 ZINC000062115882 351574714 /nfs/dbraw/zinc/57/47/14/351574714.db2.gz HXATUGDCBWVEJQ-UONOGXRCSA-N 2 1 282.432 -0.016 10 0 CBAEMP O=C(CCN1CC[N@H+]2CCC[C@@H]2C1)N1CC[NH2+]CC1 ZINC000094460820 351764626 /nfs/dbraw/zinc/76/46/26/351764626.db2.gz SNMKPBAQIUIMSS-CYBMUJFWSA-N 2 1 266.389 -0.412 10 0 CBAEMP C[N@H+]1CCCN(C(=O)C(C)(C)N2CC[NH2+]CC2)CC1 ZINC000131204812 351883907 /nfs/dbraw/zinc/88/39/07/351883907.db2.gz YLFRVAQTJPPGBO-UHFFFAOYSA-N 2 1 268.405 -0.166 10 0 CBAEMP C[C@@H](O)C[N@@H+]1CCN(C(=O)C[NH2+]CC2CC2)C[C@H]1C ZINC000167987535 351990694 /nfs/dbraw/zinc/99/06/94/351990694.db2.gz UNMAUMRWMGDCKD-VXGBXAGGSA-N 2 1 269.389 -0.101 10 0 CBAEMP C[C@@H](O)C[N@H+]1CCN(C(=O)C[NH2+]CC2CC2)C[C@H]1C ZINC000167987535 351990697 /nfs/dbraw/zinc/99/06/97/351990697.db2.gz UNMAUMRWMGDCKD-VXGBXAGGSA-N 2 1 269.389 -0.101 10 0 CBAEMP C[NH+](C)C[C@H]1CC[N@@H+](CCCC(=O)NC(N)=O)C1 ZINC000172196474 352022402 /nfs/dbraw/zinc/02/24/02/352022402.db2.gz JPFGMHUUVCRUIM-SNVBAGLBSA-N 2 1 256.350 -0.155 10 0 CBAEMP C[C@@H](C[NH+]1CCOCC1)N1CCO[C@H](C[NH+](C)C)C1 ZINC000180478940 352094989 /nfs/dbraw/zinc/09/49/89/352094989.db2.gz POBYVQPQCUMJIM-UONOGXRCSA-N 2 1 271.405 -0.031 10 0 CBAEMP C[C@H](O)C[N@@H+]1CCN(C(=O)C2CC[NH2+]CC2)C[C@H]1C ZINC000246302770 352331570 /nfs/dbraw/zinc/33/15/70/352331570.db2.gz OCGJTWPMWVGGPF-NEPJUHHUSA-N 2 1 269.389 -0.101 10 0 CBAEMP C[C@H](O)C[N@H+]1CCN(C(=O)C2CC[NH2+]CC2)C[C@H]1C ZINC000246302770 352331573 /nfs/dbraw/zinc/33/15/73/352331573.db2.gz OCGJTWPMWVGGPF-NEPJUHHUSA-N 2 1 269.389 -0.101 10 0 CBAEMP CC(C)[N@@H+]1CC[C@@H](CNC(=O)[C@H]2COCC[NH2+]2)C1 ZINC000250518908 352373273 /nfs/dbraw/zinc/37/32/73/352373273.db2.gz RYJPIPTYWGZMSJ-NWDGAFQWSA-N 2 1 255.362 -0.179 10 0 CBAEMP CC(C)[N@H+]1CC[C@@H](CNC(=O)[C@H]2COCC[NH2+]2)C1 ZINC000250518908 352373274 /nfs/dbraw/zinc/37/32/74/352373274.db2.gz RYJPIPTYWGZMSJ-NWDGAFQWSA-N 2 1 255.362 -0.179 10 0 CBAEMP C[C@@H]1C[N@H+]2CCCC[C@H]2CN1C(=O)c1cn(CC[NH3+])nn1 ZINC000251935882 352376621 /nfs/dbraw/zinc/37/66/21/352376621.db2.gz ZDWUAZQWHPUMOE-NEPJUHHUSA-N 2 1 292.387 -0.064 10 0 CBAEMP [NH3+][C@@H]1CC[C@@H]2C[N@@H+](CCN3C(=O)CNC3=O)C[C@H]12 ZINC000261559626 352388369 /nfs/dbraw/zinc/38/83/69/352388369.db2.gz DVBLPYAXRHQMAC-KXUCPTDWSA-N 2 1 252.318 -0.793 10 0 CBAEMP CNC(=O)NC(=O)[C@H](C)[N@@H+]1C[C@@H]2CC[C@H]([NH3+])[C@@H]2C1 ZINC000261590076 352389918 /nfs/dbraw/zinc/38/99/18/352389918.db2.gz WSIQAPJEGNFCKE-QEYWKRMJSA-N 2 1 254.334 -0.500 10 0 CBAEMP CNC(=O)NC(=O)[C@H](C)[N@H+]1C[C@@H]2CC[C@H]([NH3+])[C@@H]2C1 ZINC000261590076 352389919 /nfs/dbraw/zinc/38/99/19/352389919.db2.gz WSIQAPJEGNFCKE-QEYWKRMJSA-N 2 1 254.334 -0.500 10 0 CBAEMP COCC[N@H+]1CCN(C(=O)[C@@H]([NH3+])C2CCOCC2)C[C@H]1C ZINC000261840056 352397860 /nfs/dbraw/zinc/39/78/60/352397860.db2.gz IPTJBWISIOPQEH-OCCSQVGLSA-N 2 1 299.415 -0.081 10 0 CBAEMP COCCN1CCN(C(=O)[C@@H](N)COC)C[C@@H]1C ZINC000262211628 352409864 /nfs/dbraw/zinc/40/98/64/352409864.db2.gz DZBRHIFLWAAMIE-QWRGUYRKSA-N 2 1 259.350 -0.861 10 0 CBAEMP COCCN(C)c1ccc(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)cn1 ZINC000263272168 352441332 /nfs/dbraw/zinc/44/13/32/352441332.db2.gz SIDQLOVDRIIUQA-KBPBESRZSA-N 2 1 294.399 -0.166 10 0 CBAEMP C[N@H+]1CCC[C@@H]1C(=O)N1CCN(C(=O)[C@H]2CCC[NH2+]2)CC1 ZINC000262304255 352415145 /nfs/dbraw/zinc/41/51/45/352415145.db2.gz LVCNNNKKCWQQIA-CHWSQXEVSA-N 2 1 294.399 -0.497 10 0 CBAEMP COC[C@H]([NH3+])C(=O)N(C)CC(C)(C)C[NH+]1CCOCC1 ZINC000262350159 352418509 /nfs/dbraw/zinc/41/85/09/352418509.db2.gz UJRLTKMHHPKKBK-LBPRGKRZSA-N 2 1 287.404 -0.223 10 0 CBAEMP C[C@H](CNC(=O)C1C[NH2+]C1)CN1CC[NH+](C)CC1 ZINC000263311885 352441949 /nfs/dbraw/zinc/44/19/49/352441949.db2.gz PKXZERLXLJQANU-LLVKDONJSA-N 2 1 254.378 -0.795 10 0 CBAEMP COC(=O)C[C@H](C)[NH+]1CCN(C(=O)C2C[NH2+]C2)CC1 ZINC000263291603 352441981 /nfs/dbraw/zinc/44/19/81/352441981.db2.gz LNUHMGNJCUHPPO-JTQLQIEISA-N 2 1 269.345 -0.698 10 0 CBAEMP CC[C@H](CO)[NH+]1CCN(C(=O)[C@@H]2CCC[NH2+]2)CC1 ZINC000262580039 352426398 /nfs/dbraw/zinc/42/63/98/352426398.db2.gz QEBUGVZEWYUMSN-NEPJUHHUSA-N 2 1 255.362 -0.347 10 0 CBAEMP Cc1[nH]nc2ncc(C[NH2+]C[C@@H]3C[NH2+]C[C@@H]3O)cc12 ZINC000263184079 352438759 /nfs/dbraw/zinc/43/87/59/352438759.db2.gz HBIFDGBKNWSRSN-PWSUYJOCSA-N 2 1 261.329 -0.064 10 0 CBAEMP CNC(=O)c1ccc(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)cc1 ZINC000263198741 352439095 /nfs/dbraw/zinc/43/90/95/352439095.db2.gz IUOJMISTEUVZEB-OLZOCXBDSA-N 2 1 263.341 -0.284 10 0 CBAEMP CNC(=O)c1ccc(C[NH2+]C[C@H]2C[NH2+]C[C@H]2O)cc1 ZINC000263198742 352439367 /nfs/dbraw/zinc/43/93/67/352439367.db2.gz IUOJMISTEUVZEB-QWHCGFSZSA-N 2 1 263.341 -0.284 10 0 CBAEMP COCC[N@@H+]1CCN(CCC(=O)N2CC[NH2+]CC2)C[C@@H]1C ZINC000262065044 352405112 /nfs/dbraw/zinc/40/51/12/352405112.db2.gz JLPVHTQBDAICEX-AWEZNQCLSA-N 2 1 298.431 -0.539 10 0 CBAEMP COCC[N@H+]1CCN(CCC(=O)N2CC[NH2+]CC2)C[C@@H]1C ZINC000262065044 352405114 /nfs/dbraw/zinc/40/51/14/352405114.db2.gz JLPVHTQBDAICEX-AWEZNQCLSA-N 2 1 298.431 -0.539 10 0 CBAEMP COCCCNC(=O)C[N@@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 ZINC000310896277 352762954 /nfs/dbraw/zinc/76/29/54/352762954.db2.gz AHNASLDXQVXVMJ-SDDRHHMPSA-N 2 1 255.362 -0.192 10 0 CBAEMP COCCCNC(=O)C[N@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 ZINC000310896277 352762956 /nfs/dbraw/zinc/76/29/56/352762956.db2.gz AHNASLDXQVXVMJ-SDDRHHMPSA-N 2 1 255.362 -0.192 10 0 CBAEMP [NH3+][C@@H]1CC[C@@H]2C[N@H+](CC(=O)NC[C@@H]3CCCO3)C[C@H]12 ZINC000311610038 352769274 /nfs/dbraw/zinc/76/92/74/352769274.db2.gz FDGSJTFWTQJQDY-MROQNXINSA-N 2 1 267.373 -0.049 10 0 CBAEMP [NH3+][C@@H]1CC[C@@H]2C[N@@H+](CC(=O)NC[C@@H]3CCCO3)C[C@H]12 ZINC000311610038 352769277 /nfs/dbraw/zinc/76/92/77/352769277.db2.gz FDGSJTFWTQJQDY-MROQNXINSA-N 2 1 267.373 -0.049 10 0 CBAEMP COCC[N@@H+](C)C[C@H](O)CN1C[C@@H](C)[C@H]([NH+](C)C)C1 ZINC000311693099 352770449 /nfs/dbraw/zinc/77/04/49/352770449.db2.gz KQNKCPOMLFPNNT-HZSPNIEDSA-N 2 1 273.421 -0.193 10 0 CBAEMP COCC[N@H+](C)C[C@H](O)CN1CCC[C@@H](C(=O)OC)C1 ZINC000383892202 353785620 /nfs/dbraw/zinc/78/56/20/353785620.db2.gz JZTNUVNHTJTCOW-OLZOCXBDSA-N 2 1 288.388 -0.190 10 0 CBAEMP COCC[N@@H+](C)C[C@H](O)CN1CCC[C@@H](C(=O)OC)C1 ZINC000383892202 353785625 /nfs/dbraw/zinc/78/56/25/353785625.db2.gz JZTNUVNHTJTCOW-OLZOCXBDSA-N 2 1 288.388 -0.190 10 0 CBAEMP CC(=O)N1CCN(C(=O)C[N@H+]2C[C@H](C)[C@H](C[NH3+])C2)CC1 ZINC000631844242 356911910 /nfs/dbraw/zinc/91/19/10/356911910.db2.gz VZJXUEIXTCTJCE-WCQYABFASA-N 2 1 282.388 -0.796 10 0 CBAEMP CC(=O)N1CCN(C(=O)C[N@@H+]2C[C@H](C)[C@H](C[NH3+])C2)CC1 ZINC000631844242 356911913 /nfs/dbraw/zinc/91/19/13/356911913.db2.gz VZJXUEIXTCTJCE-WCQYABFASA-N 2 1 282.388 -0.796 10 0 CBAEMP C[C@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)[C@@H]1OCC[C@@H]1[NH3+] ZINC000638117775 357420360 /nfs/dbraw/zinc/42/03/60/357420360.db2.gz XQFMCHAYISFNNX-WHOHXGKFSA-N 2 1 253.346 -0.202 10 0 CBAEMP C[C@@H]1C[C@H](O)CC[N@H+]1CC(=O)N1CCN(C)CC1 ZINC000639941713 357618786 /nfs/dbraw/zinc/61/87/86/357618786.db2.gz PJRYTZSDFDGLBS-VXGBXAGGSA-N 2 1 255.362 -0.394 10 0 CBAEMP C[C@@H]1C[C@H](O)CCN1CC(=O)N1CCN(C)CC1 ZINC000639941713 357618791 /nfs/dbraw/zinc/61/87/91/357618791.db2.gz PJRYTZSDFDGLBS-VXGBXAGGSA-N 2 1 255.362 -0.394 10 0 CBAEMP NC(=O)[C@@H]1CCCN(C(=O)C[N@@H+]2C[C@@H]3CC[C@H]([NH3+])[C@H]3C2)C1 ZINC000261604890 283318614 /nfs/dbraw/zinc/31/86/14/283318614.db2.gz COSXXRJYCWFGKC-RNJOBUHISA-N 2 1 294.399 -0.621 10 0 CBAEMP NC(=O)[C@@H]1CCCN(C(=O)C[N@H+]2C[C@@H]3CC[C@H]([NH3+])[C@H]3C2)C1 ZINC000261604890 283318617 /nfs/dbraw/zinc/31/86/17/283318617.db2.gz COSXXRJYCWFGKC-RNJOBUHISA-N 2 1 294.399 -0.621 10 0 CBAEMP NC(=O)[C@@H]1CCCN(C(=O)C[N@@H+]2C[C@@H]3CC[C@@H]([NH3+])[C@H]3C2)C1 ZINC000261604889 283318887 /nfs/dbraw/zinc/31/88/87/283318887.db2.gz COSXXRJYCWFGKC-QNWHQSFQSA-N 2 1 294.399 -0.621 10 0 CBAEMP NC(=O)[C@@H]1CCCN(C(=O)C[N@H+]2C[C@@H]3CC[C@@H]([NH3+])[C@H]3C2)C1 ZINC000261604889 283318888 /nfs/dbraw/zinc/31/88/88/283318888.db2.gz COSXXRJYCWFGKC-QNWHQSFQSA-N 2 1 294.399 -0.621 10 0 CBAEMP O=C([C@H]1COCC[NH2+]1)N1CCC2(CC[NH2+]C2)CC1 ZINC000261874843 296139057 /nfs/dbraw/zinc/13/90/57/296139057.db2.gz SSCBBPFHSPQVME-LLVKDONJSA-N 2 1 253.346 -0.423 10 0 CBAEMP C[N@@H+]1CCO[C@H](C(=O)N2CC[NH+]3CCC[C@@H]3C2)C1 ZINC000174663257 372833716 /nfs/dbraw/zinc/83/37/16/372833716.db2.gz FMVHPCCQXKIOIP-NEPJUHHUSA-N 2 1 253.346 -0.376 10 0 CBAEMP C[N@H+]1CCO[C@H](C(=O)N2CC[NH+]3CCC[C@@H]3C2)C1 ZINC000174663257 372833721 /nfs/dbraw/zinc/83/37/21/372833721.db2.gz FMVHPCCQXKIOIP-NEPJUHHUSA-N 2 1 253.346 -0.376 10 0 CBAEMP C[NH+]1CCO[C@H](C(=O)N2CC[N@@H+]3CCC[C@@H]3C2)C1 ZINC000174663257 372833728 /nfs/dbraw/zinc/83/37/28/372833728.db2.gz FMVHPCCQXKIOIP-NEPJUHHUSA-N 2 1 253.346 -0.376 10 0 CBAEMP C[NH+]1CCO[C@H](C(=O)N2CC[N@H+]3CCC[C@@H]3C2)C1 ZINC000174663257 372833734 /nfs/dbraw/zinc/83/37/34/372833734.db2.gz FMVHPCCQXKIOIP-NEPJUHHUSA-N 2 1 253.346 -0.376 10 0 CBAEMP COC[C@@]1(C(=O)N2CCC[N@@H+](C)CC2)CCC[NH2+]1 ZINC000643768077 374407600 /nfs/dbraw/zinc/40/76/00/374407600.db2.gz QMWQABJVUYAAJL-CYBMUJFWSA-N 2 1 255.362 -0.081 10 0 CBAEMP COCC[N@H+]1CCC[C@@H]1CNC(=O)C1([NH3+])CCOCC1 ZINC000261797199 285019243 /nfs/dbraw/zinc/01/92/43/285019243.db2.gz IQFNNKWJBAMYPU-GFCCVEGCSA-N 2 1 285.388 -0.279 10 0 CBAEMP COCC[N@@H+]1CCN(C(=O)[C@H]([NH3+])C2CCOCC2)C[C@@H]1C ZINC000261840051 285046966 /nfs/dbraw/zinc/04/69/66/285046966.db2.gz IPTJBWISIOPQEH-GXTWGEPZSA-N 2 1 299.415 -0.081 10 0 CBAEMP COCC[N@H+]1CCN(C(=O)[C@H]([NH3+])C2CCOCC2)C[C@@H]1C ZINC000261840051 285046967 /nfs/dbraw/zinc/04/69/67/285046967.db2.gz IPTJBWISIOPQEH-GXTWGEPZSA-N 2 1 299.415 -0.081 10 0 CBAEMP COCC[NH2+]CC(=O)N1CC[N@H+](C[C@@H](C)O)[C@@H](C)C1 ZINC000167992785 285074712 /nfs/dbraw/zinc/07/47/12/285074712.db2.gz JSUURPCPMRWZSW-NWDGAFQWSA-N 2 1 273.377 -0.864 10 0 CBAEMP COCC[NH2+]CC(=O)N1CC[N@@H+](C[C@@H](C)O)[C@@H](C)C1 ZINC000167992785 285074714 /nfs/dbraw/zinc/07/47/14/285074714.db2.gz JSUURPCPMRWZSW-NWDGAFQWSA-N 2 1 273.377 -0.864 10 0 CBAEMP CC[N@H+]1CCC[C@@H]1CNC(=O)[C@@H](C)N1CC[NH2+]CC1 ZINC000020521319 171234446 /nfs/dbraw/zinc/23/44/46/171234446.db2.gz MSQCZAZPTQDLDQ-CHWSQXEVSA-N 2 1 268.405 -0.119 10 0 CBAEMP O=C(NCCCO)[C@@H]1CCC[N@@H+]1C1CC[NH2+]CC1 ZINC000038043022 174048630 /nfs/dbraw/zinc/04/86/30/174048630.db2.gz ZBCVWUIPDSWDFQ-LBPRGKRZSA-N 2 1 255.362 -0.299 10 0 CBAEMP O=C(NCCCO)[C@@H]1CCC[N@H+]1C1CC[NH2+]CC1 ZINC000038043022 174048632 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294.399 -0.166 10 0 CBAEMP CN(CC(N)=O)C[C@@H]1C[N@@H+](CC2CC[NH2+]CC2)CCO1 ZINC000261981113 352402586 /nfs/dbraw/zinc/40/25/86/352402586.db2.gz RIUBNULNBAJBRZ-CYBMUJFWSA-N 2 1 284.404 -0.896 10 0 CBAEMP COC(=O)c1cc(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)c[nH]1 ZINC000262066557 352405484 /nfs/dbraw/zinc/40/54/84/352405484.db2.gz BGEQBDZCCYGIPE-ONGXEEELSA-N 2 1 253.302 -0.529 10 0 CBAEMP C[C@H]1C[N@@H+](C2CC2)C[C@H]1NC(=O)[C@H]1[NH2+]CCO[C@@H]1C ZINC000262060677 352405677 /nfs/dbraw/zinc/40/56/77/352405677.db2.gz AUSMSEKTQPFIQD-YGNMPJRFSA-N 2 1 267.373 -0.038 10 0 CBAEMP C[C@H]1C[N@H+](C2CC2)C[C@H]1NC(=O)[C@H]1[NH2+]CCO[C@@H]1C ZINC000262060677 352405680 /nfs/dbraw/zinc/40/56/80/352405680.db2.gz AUSMSEKTQPFIQD-YGNMPJRFSA-N 2 1 267.373 -0.038 10 0 CBAEMP COCC[N@@H+]1CCC[C@H]1CNC(=O)[C@H]1[NH2+]CCO[C@@H]1C ZINC000262086103 352405990 /nfs/dbraw/zinc/40/59/90/352405990.db2.gz CSFPQLWOXVODRU-AGIUHOORSA-N 2 1 285.388 -0.410 10 0 CBAEMP COCC[N@H+]1CCC[C@H]1CNC(=O)[C@H]1[NH2+]CCO[C@@H]1C 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C[C@@]1(C(=O)N2CC[N@H+]3CCC[C@@H]3C2)C[NH2+]CCO1 ZINC000638106638 357419380 /nfs/dbraw/zinc/41/93/80/357419380.db2.gz COPBUYKLGCQUOF-YPMHNXCESA-N 2 1 253.346 -0.329 10 0 CBAEMP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1CC(=O)NC(N)=O ZINC000178285588 189102784 /nfs/dbraw/zinc/10/27/84/189102784.db2.gz SIPAQGKKISDDPK-JTQLQIEISA-N 2 1 265.317 -0.149 10 0 CBAEMP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1CC(=O)NC(N)=O ZINC000178285588 189102785 /nfs/dbraw/zinc/10/27/85/189102785.db2.gz SIPAQGKKISDDPK-JTQLQIEISA-N 2 1 265.317 -0.149 10 0 CBAEMP CC[C@H]1CN(C(=O)[C@@H]2CN(C)CCO2)CC[N@@H+]1CCOC ZINC000174957337 372835141 /nfs/dbraw/zinc/83/51/41/372835141.db2.gz DVDIWEJOYYNXGH-KBPBESRZSA-N 2 1 299.415 -0.114 10 0 CBAEMP CC[C@H]1CN(C(=O)[C@@H]2CN(C)CCO2)CC[N@H+]1CCOC ZINC000174957337 372835154 /nfs/dbraw/zinc/83/51/54/372835154.db2.gz DVDIWEJOYYNXGH-KBPBESRZSA-N 2 1 299.415 -0.114 10 0 CBAEMP C[C@H]1C[N@@H+]2CCC[C@H]2CN1CC(=O)N1CC[NH+](C)CC1 ZINC000245539457 372882211 /nfs/dbraw/zinc/88/22/11/372882211.db2.gz 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CC[C@H]1CN(C(=O)C2([NH3+])CC2)CC[N@@H+]1C[C@@H](C)O ZINC000167995968 281127931 /nfs/dbraw/zinc/12/79/31/281127931.db2.gz NJQBCGIKLXMBAC-MNOVXSKESA-N 2 1 255.362 -0.219 10 0 CBAEMP CC[C@H]1CN(C(=O)C2([NH3+])CC2)CC[N@H+]1C[C@@H](C)O ZINC000167995968 281127933 /nfs/dbraw/zinc/12/79/33/281127933.db2.gz NJQBCGIKLXMBAC-MNOVXSKESA-N 2 1 255.362 -0.219 10 0 CBAEMP C[NH+](C)C1(CNC(=O)[C@@H]([NH3+])CC(N)=O)CCCC1 ZINC000125775674 289053669 /nfs/dbraw/zinc/05/36/69/289053669.db2.gz RLNPCHZKLQUIMH-VIFPVBQESA-N 2 1 256.350 -0.820 10 0 CBAEMP CN1CC[N@@H+](C)C[C@H]1CNC(=O)[C@H]1CCC[NH2+]C1 ZINC000162132644 290035528 /nfs/dbraw/zinc/03/55/28/290035528.db2.gz BKPAWZLPUASSOI-NWDGAFQWSA-N 2 1 254.378 -0.652 10 0 CBAEMP COC[C@]1(C(=O)N2CC[N@H+]3CCC[C@H]3C2)CC[NH2+]C1 ZINC000261669935 293266868 /nfs/dbraw/zinc/26/68/68/293266868.db2.gz ZXHSLQGNGJRIKJ-JSGCOSHPSA-N 2 1 267.373 -0.081 10 0 CBAEMP NC(=O)C[C@H]([NH3+])C(=O)N1CCC[C@H]([NH+]2CCCC2)C1 ZINC000037824311 295056383 /nfs/dbraw/zinc/05/63/83/295056383.db2.gz FUQOLYPTZBPACQ-QWRGUYRKSA-N 2 1 268.361 -0.724 10 0 CBAEMP COCC[N@H+](C)C[C@H](O)C[NH2+][C@@H]1CCC(=O)N[C@@H]1C ZINC000392943819 329066179 /nfs/dbraw/zinc/06/61/79/329066179.db2.gz RCQOHZTZGHPOOE-IJLUTSLNSA-N 2 1 273.377 -0.818 10 0 CBAEMP COCC[N@@H+](C)C[C@H](O)C[NH2+][C@@H]1CCC(=O)N[C@@H]1C ZINC000392943819 329066180 /nfs/dbraw/zinc/06/61/80/329066180.db2.gz RCQOHZTZGHPOOE-IJLUTSLNSA-N 2 1 273.377 -0.818 10 0 CBAEMP C[C@@H]1C[N@@H+](C)CC[C@H]1[NH2+]CCCNS(C)(=O)=O ZINC000382836046 336098052 /nfs/dbraw/zinc/09/80/52/336098052.db2.gz OLTYLUYJBSTPBI-GHMZBOCLSA-N 2 1 263.407 -0.145 10 0 CBAEMP C[NH2+]CCS(=O)(=O)N[C@H]1CC[N@H+]2CCCC[C@H]12 ZINC000049630468 522014158 /nfs/dbraw/zinc/01/41/58/522014158.db2.gz PZDGOWOSMDEYKC-WDEREUQCSA-N 2 1 261.391 -0.248 10 0 CBAEMP C[N@H+]1CC[C@@H](CNS(=O)(=O)C[C@@H]2CCCC[NH2+]2)C1 ZINC000049631193 523961982 /nfs/dbraw/zinc/96/19/82/523961982.db2.gz PGUABFINZZDDRW-RYUDHWBXSA-N 2 1 275.418 0.000 10 0 CBAEMP O=C(CN1CCC[NH2+]CC1)N[C@@H]1CC[N@H+]2CCC[C@@H]12 ZINC000061270055 526745350 /nfs/dbraw/zinc/74/53/50/526745350.db2.gz NAATWXMDSUXVRG-OLZOCXBDSA-N 2 1 266.389 -0.365 10 0 CBAEMP [NH3+]CCCS(=O)(=O)N[C@H]1CC[N@H+]2CCCC[C@@H]12 ZINC000049568738 527181676 /nfs/dbraw/zinc/18/16/76/527181676.db2.gz BEOMCEHIVSENHT-QWRGUYRKSA-N 2 1 261.391 -0.119 10 0 CBAEMP C[N@@H+]1CCC[C@]2(CC1)NC[C@@]1(COCC[NH2+]1)CO2 ZINC000757145382 582305235 /nfs/dbraw/zinc/30/52/35/582305235.db2.gz OTMQEELRQIOLIY-OLZOCXBDSA-N 2 1 255.362 -0.223 10 0 CBAEMP C[N@H+]1CCC[C@]2(CC1)NC[C@@]1(COCC[NH2+]1)CO2 ZINC000757145382 582305236 /nfs/dbraw/zinc/30/52/36/582305236.db2.gz OTMQEELRQIOLIY-OLZOCXBDSA-N 2 1 255.362 -0.223 10 0 CBAEMP CC[NH+](CC)CC1CCN(C(=O)[C@@H]([NH3+])CC(N)=O)CC1 ZINC000037826255 656003807 /nfs/dbraw/zinc/00/38/07/656003807.db2.gz RJYLACIVWAPOSB-LBPRGKRZSA-N 2 1 284.404 -0.231 10 0 CBAEMP C[NH+](C)CCOc1ccc(NC(=O)[C@@H]([NH3+])CC(N)=O)cc1 ZINC000037766079 656003941 /nfs/dbraw/zinc/00/39/41/656003941.db2.gz CJJVJDZOSPQJGP-LBPRGKRZSA-N 2 1 294.355 -0.232 10 0 CBAEMP C[C@H]1C[N@H+]2CCC[C@@H]2CN1S(=O)(=O)N1CC[NH2+]CC1 ZINC000094461652 656061277 /nfs/dbraw/zinc/06/12/77/656061277.db2.gz BLXYJCMCJWXTPZ-NWDGAFQWSA-N 2 1 288.417 -0.695 10 0 CBAEMP [NH3+]CCNC(=O)[C@@H]1CCC[N@@H+](C[C@H]2CCCO2)C1 ZINC000251097292 656122541 /nfs/dbraw/zinc/12/25/41/656122541.db2.gz JKGURXVAHZVUSI-VXGBXAGGSA-N 2 1 255.362 -0.048 10 0 CBAEMP C[C@H]1OCC[NH2+][C@@H]1C(=O)N1C[C@@H]2CC[C@@H]([NH3+])[C@@H]2C1 ZINC000262310564 656130824 /nfs/dbraw/zinc/13/08/24/656130824.db2.gz QKCAQKGMOCSCPQ-ROHXPCBUSA-N 2 1 253.346 -0.441 10 0 CBAEMP C[C@H]1OCC[NH2+][C@@H]1C(=O)N1CCC[C@@H](CC[NH3+])C1 ZINC000262333235 656131320 /nfs/dbraw/zinc/13/13/20/656131320.db2.gz SKCDLRNIBJUGDQ-WOPDTQHZSA-N 2 1 255.362 -0.049 10 0 CBAEMP C[C@H]1OCC[NH2+][C@@H]1C(=O)N1CCC[C@H](CC[NH3+])C1 ZINC000262333234 656131579 /nfs/dbraw/zinc/13/15/79/656131579.db2.gz SKCDLRNIBJUGDQ-UTUOFQBUSA-N 2 1 255.362 -0.049 10 0 CBAEMP C[N@@H+]1CCO[C@H](CN[C@H]2[C@@H]3[NH2+]C[C@@H]4C[C@H]2C[C@@H]43)C1 ZINC000328518210 656149390 /nfs/dbraw/zinc/14/93/90/656149390.db2.gz FTGJQOPPXHBSPK-BSCCGWMCSA-N 2 1 251.374 -0.097 10 0 CBAEMP C[N@H+]1CCO[C@H](CN[C@H]2[C@@H]3[NH2+]C[C@@H]4C[C@H]2C[C@@H]43)C1 ZINC000328518210 656149392 /nfs/dbraw/zinc/14/93/92/656149392.db2.gz FTGJQOPPXHBSPK-BSCCGWMCSA-N 2 1 251.374 -0.097 10 0 CBAEMP CN(C[C@@H](O)C[NH+]1CCCC1)C[C@H]1C[N@H+](C)CCO1 ZINC000707868070 656191020 /nfs/dbraw/zinc/19/10/20/656191020.db2.gz KIXQDYJTVWQEBC-ZIAGYGMSSA-N 2 1 271.405 -0.295 10 0 CBAEMP CN(C[C@@H](O)C[NH+]1CCCC1)C[C@H]1C[N@@H+](C)CCO1 ZINC000707868070 656191021 /nfs/dbraw/zinc/19/10/21/656191021.db2.gz KIXQDYJTVWQEBC-ZIAGYGMSSA-N 2 1 271.405 -0.295 10 0 CBAEMP COCC[N@@H+](C)C[C@H](O)CN1C[C@@H](OC)C[C@@]1(C)C[NH3+] ZINC000708940208 656195448 /nfs/dbraw/zinc/19/54/48/656195448.db2.gz WXGDTOBNBLFFLF-IHRRRGAJSA-N 2 1 289.420 -0.636 10 0 CBAEMP Cc1[nH+]ccn1CCC[N@@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000368489913 282204539 /nfs/dbraw/zinc/20/45/39/282204539.db2.gz IEWXSBZGQIGIAW-CYBMUJFWSA-N 2 1 266.345 -0.106 10 0 CBAEMP Cc1[nH+]ccn1CCC[N@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000368489913 282204544 /nfs/dbraw/zinc/20/45/44/282204544.db2.gz IEWXSBZGQIGIAW-CYBMUJFWSA-N 2 1 266.345 -0.106 10 0 CBAEMP CN1CC[NH+](CCCNC(=O)[C@H]2CCC[C@H]2[NH3+])CC1 ZINC000085370819 179040940 /nfs/dbraw/zinc/04/09/40/179040940.db2.gz AVDVWEFVKWGRQK-QWHCGFSZSA-N 2 1 268.405 -0.133 10 0 CBAEMP CO[C@H]1C[NH2+][C@@H](C(=O)NC[C@@H]2CC[N@H+](C3CC3)C2)C1 ZINC000040633817 351417907 /nfs/dbraw/zinc/41/79/07/351417907.db2.gz NFZRQLVUQJYUTN-CYZMBNFOSA-N 2 1 267.373 -0.036 10 0 CBAEMP CC[N@H+]1CCC[C@H](NC(=O)C(=O)N2CCC[NH2+]CC2)C1 ZINC000049230851 351489180 /nfs/dbraw/zinc/48/91/80/351489180.db2.gz SEJKJOLEIPQPOK-LBPRGKRZSA-N 2 1 282.388 -0.591 10 0 CBAEMP CC(C)[C@H](CNC(=O)[C@@H]1CC[NH2+]C1)N1CC[NH+](C)CC1 ZINC000062115881 351574621 /nfs/dbraw/zinc/57/46/21/351574621.db2.gz HXATUGDCBWVEJQ-KGLIPLIRSA-N 2 1 282.432 -0.016 10 0 CBAEMP COCC[N@H+]1CCCN(C(=O)[C@@H]2CC[NH2+]C2)CC1 ZINC000062115372 351574685 /nfs/dbraw/zinc/57/46/85/351574685.db2.gz MKIPVDIAMGHUII-GFCCVEGCSA-N 2 1 255.362 -0.223 10 0 CBAEMP CN1CC[N@@H+](C)C[C@H]1CNC(=O)[C@@]1(C)CCC[NH2+]1 ZINC000079521717 351693502 /nfs/dbraw/zinc/69/35/02/351693502.db2.gz KFEUDJNPYXFNCO-DGCLKSJQSA-N 2 1 254.378 -0.510 10 0 CBAEMP CN(CC1CC[NH+](C)CC1)C(=O)[C@H]1COCC[NH2+]1 ZINC000088372425 351725195 /nfs/dbraw/zinc/72/51/95/351725195.db2.gz HOFRQXPVUPGDIN-GFCCVEGCSA-N 2 1 255.362 -0.225 10 0 CBAEMP CC[N@H+]1CCC[C@H]1CN(C)C(=O)c1cn(CC[NH3+])nn1 ZINC000092630132 351752189 /nfs/dbraw/zinc/75/21/89/351752189.db2.gz OQLLTCHCVRCTJU-NSHDSACASA-N 2 1 280.376 -0.207 10 0 CBAEMP C[C@H]1C[N@@H+](CCC(=O)N2CC[NH2+]CC2)C[C@@H]1N(C)C ZINC000124184942 351855705 /nfs/dbraw/zinc/85/57/05/351855705.db2.gz ILHVBOHENUZTFR-STQMWFEESA-N 2 1 268.405 -0.310 10 0 CBAEMP C[C@H]1CN(CCC(=O)N2CC[NH2+]CC2)C[C@@H]1[NH+](C)C ZINC000124184942 351855707 /nfs/dbraw/zinc/85/57/07/351855707.db2.gz ILHVBOHENUZTFR-STQMWFEESA-N 2 1 268.405 -0.310 10 0 CBAEMP CN1CC[N@@H+](C)C[C@H]1CNC(=O)C(C)(C)N1CC[NH2+]CC1 ZINC000129756781 351873871 /nfs/dbraw/zinc/87/38/71/351873871.db2.gz WLDOVGAJMSVKNC-CYBMUJFWSA-N 2 1 297.447 -0.968 10 0 CBAEMP COCC[N@@H+]1CCN(C(=O)C[NH2+]C2CC2)C[C@H]1C ZINC000154654090 351947223 /nfs/dbraw/zinc/94/72/23/351947223.db2.gz NZSGVGCTTAMUDK-LLVKDONJSA-N 2 1 255.362 -0.083 10 0 CBAEMP COCC[N@H+]1CCN(C(=O)C[NH2+]C2CC2)C[C@H]1C ZINC000154654090 351947226 /nfs/dbraw/zinc/94/72/26/351947226.db2.gz NZSGVGCTTAMUDK-LLVKDONJSA-N 2 1 255.362 -0.083 10 0 CBAEMP COCC[N@@H+]1CCN(C(=O)C[NH2+]C2CC2)C[C@@H]1C ZINC000154654197 351947382 /nfs/dbraw/zinc/94/73/82/351947382.db2.gz NZSGVGCTTAMUDK-NSHDSACASA-N 2 1 255.362 -0.083 10 0 CBAEMP COCC[N@H+]1CCN(C(=O)C[NH2+]C2CC2)C[C@@H]1C ZINC000154654197 351947383 /nfs/dbraw/zinc/94/73/83/351947383.db2.gz NZSGVGCTTAMUDK-NSHDSACASA-N 2 1 255.362 -0.083 10 0 CBAEMP C[NH+]1CCN(C(=O)CCNC(=O)[C@@H]2CC[C@@H]([NH3+])C2)CC1 ZINC000178699754 352081194 /nfs/dbraw/zinc/08/11/94/352081194.db2.gz SHVYQSZDJORJKW-VXGBXAGGSA-N 2 1 282.388 -0.606 10 0 CBAEMP O=C(CCN1CC[N@H+]2CCCC[C@@H]2C1)N1CC[NH2+]CC1 ZINC000227374634 352257086 /nfs/dbraw/zinc/25/70/86/352257086.db2.gz CFXSIWWZGHHECD-CQSZACIVSA-N 2 1 280.416 -0.022 10 0 CBAEMP COCC[NH+]1CCN(C(=O)[C@H]2CC[C@H]([NH3+])C2)CC1 ZINC000237113900 352299547 /nfs/dbraw/zinc/29/95/47/352299547.db2.gz WDSQWXJTKFCOFM-RYUDHWBXSA-N 2 1 255.362 -0.096 10 0 CBAEMP C[C@@H]1C[N@@H+]2CCC[C@H]2CN1CC(=O)N1CC[NH+](C)CC1 ZINC000245539459 352321427 /nfs/dbraw/zinc/32/14/27/352321427.db2.gz OALAIRAIKTXSFR-KGLIPLIRSA-N 2 1 280.416 -0.071 10 0 CBAEMP C[C@@H]1C[N@H+]2CCC[C@H]2CN1CC(=O)N1CC[NH+](C)CC1 ZINC000245539459 352321431 /nfs/dbraw/zinc/32/14/31/352321431.db2.gz OALAIRAIKTXSFR-KGLIPLIRSA-N 2 1 280.416 -0.071 10 0 CBAEMP C[NH2+]CCCC(=O)N1CC[N@@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000246742459 352337456 /nfs/dbraw/zinc/33/74/56/352337456.db2.gz ZDRHPONNSYQYCD-RYUDHWBXSA-N 2 1 257.378 -0.101 10 0 CBAEMP C[C@@H](C(=O)N1CC[N@@H+](C[C@H](C)O)[C@H](C)C1)[C@H](C)[NH3+] ZINC000249074683 352360629 /nfs/dbraw/zinc/36/06/29/352360629.db2.gz QYBVGXODHZCOJX-KXNHARMFSA-N 2 1 257.378 -0.117 10 0 CBAEMP C[C@@H](C(=O)N1CC[N@H+](C[C@H](C)O)[C@H](C)C1)[C@H](C)[NH3+] ZINC000249074683 352360631 /nfs/dbraw/zinc/36/06/31/352360631.db2.gz QYBVGXODHZCOJX-KXNHARMFSA-N 2 1 257.378 -0.117 10 0 CBAEMP O=C(NC[C@H]1CC[N@@H+](C2CC2)C1)[C@H]1COCC[NH2+]1 ZINC000251077063 352373980 /nfs/dbraw/zinc/37/39/80/352373980.db2.gz GMOFTXGRPWIHHS-ZYHUDNBSSA-N 2 1 253.346 -0.425 10 0 CBAEMP O=C(NC[C@H]1CC[N@H+](C2CC2)C1)[C@H]1COCC[NH2+]1 ZINC000251077063 352373982 /nfs/dbraw/zinc/37/39/82/352373982.db2.gz GMOFTXGRPWIHHS-ZYHUDNBSSA-N 2 1 253.346 -0.425 10 0 CBAEMP O=C(C[C@H]1C[NH2+]CCO1)N1CC[N@H+]2CCC[C@H]2C1 ZINC000251281217 352375428 /nfs/dbraw/zinc/37/54/28/352375428.db2.gz MSCATAQFIUXUPF-RYUDHWBXSA-N 2 1 253.346 -0.329 10 0 CBAEMP [NH3+][C@@H]1CC[C@H]2C[N@@H+](CCN3C(=O)CCC3=O)C[C@@H]12 ZINC000261572521 352388813 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CC[NH+]1CCN(C(=O)C(C)(C)N2CC[NH2+]CC2)CC1 ZINC000131200926 351883978 /nfs/dbraw/zinc/88/39/78/351883978.db2.gz VDXIOGJSJVPJLS-UHFFFAOYSA-N 2 1 268.405 -0.166 10 0 CBAEMP COCC[N@@H+](C)CCNC(=O)N1CC[C@H]([NH+](C)C)C1 ZINC000170836768 352003662 /nfs/dbraw/zinc/00/36/62/352003662.db2.gz YDKFDOGNAVDSCV-LBPRGKRZSA-N 2 1 272.393 -0.090 10 0 CBAEMP C[NH+]1CCN(C(=O)CCNC(=O)[C@H]2CCC[C@H]([NH3+])C2)CC1 ZINC000178699876 352080983 /nfs/dbraw/zinc/08/09/83/352080983.db2.gz FRAXOQLALGCGDT-STQMWFEESA-N 2 1 296.415 -0.216 10 0 CBAEMP C[N@H+]1CCC[C@H]1CNC(=O)C(C)(C)N1CC[NH2+]CC1 ZINC000226394739 352252346 /nfs/dbraw/zinc/25/23/46/352252346.db2.gz HZUNVFSAUCXUIC-LBPRGKRZSA-N 2 1 268.405 -0.119 10 0 CBAEMP CN(C)c1nc(N2CCN(C)C[C@@H]2C[NH3+])cc[nH+]1 ZINC000226621822 352254407 /nfs/dbraw/zinc/25/44/07/352254407.db2.gz TYTKGGKYUXUQEC-JTQLQIEISA-N 2 1 250.350 -0.378 10 0 CBAEMP COCC[NH+]1CCN(C(=O)[C@H]2CC[C@@H]([NH3+])C2)CC1 ZINC000237113875 352299602 /nfs/dbraw/zinc/29/96/02/352299602.db2.gz WDSQWXJTKFCOFM-NWDGAFQWSA-N 2 1 255.362 -0.096 10 0 CBAEMP C[C@@H](C[NH+]1CCOCC1)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000246110403 352328758 /nfs/dbraw/zinc/32/87/58/352328758.db2.gz POBYVQPQCUMJIM-KBPBESRZSA-N 2 1 271.405 -0.031 10 0 CBAEMP C[C@@H]([NH3+])[C@@H](C)C(=O)N1CC[N@@H+](C[C@H](C)O)[C@H](C)C1 ZINC000249074689 352360585 /nfs/dbraw/zinc/36/05/85/352360585.db2.gz QYBVGXODHZCOJX-WRWGMCAJSA-N 2 1 257.378 -0.117 10 0 CBAEMP C[C@@H]([NH3+])[C@@H](C)C(=O)N1CC[N@H+](C[C@H](C)O)[C@H](C)C1 ZINC000249074689 352360586 /nfs/dbraw/zinc/36/05/86/352360586.db2.gz QYBVGXODHZCOJX-WRWGMCAJSA-N 2 1 257.378 -0.117 10 0 CBAEMP CC(C)[N@H+]1CC[C@H](CNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)C1 ZINC000250487173 352373132 /nfs/dbraw/zinc/37/31/32/352373132.db2.gz FGTNFEODSVKDIQ-IJLUTSLNSA-N 2 1 255.362 -0.444 10 0 CBAEMP C[C@H]1C[N@H+]2CCC[C@H]2CN1C(=O)CN1CC[NH2+]CC1 ZINC000251892536 352376103 /nfs/dbraw/zinc/37/61/03/352376103.db2.gz VRQYOUOVLLAUES-STQMWFEESA-N 2 1 266.389 -0.413 10 0 CBAEMP [NH3+][C@H](C(=O)NCC[NH+]1CCSCC1)C1CCOCC1 ZINC000261623532 352391569 /nfs/dbraw/zinc/39/15/69/352391569.db2.gz CLJRHEPFIMQFFT-LBPRGKRZSA-N 2 1 287.429 -0.095 10 0 CBAEMP Cn1c(C[N@H+]2C[C@@H]3CC[C@@H]([NH3+])[C@H]3C2)cc(=O)n(C)c1=O ZINC000261771666 352396837 /nfs/dbraw/zinc/39/68/37/352396837.db2.gz OQRXFAHSNRFDSV-ZMLRMANQSA-N 2 1 278.356 -0.747 10 0 CBAEMP COCCN1CCN(C(=O)[C@@H](N)COC)C[C@H]1C ZINC000262211625 352409875 /nfs/dbraw/zinc/40/98/75/352409875.db2.gz DZBRHIFLWAAMIE-MNOVXSKESA-N 2 1 259.350 -0.861 10 0 CBAEMP COCC[N@H+]1CC[C@@H](NC(=O)C2(C[NH3+])CCOCC2)C1 ZINC000262329101 352416562 /nfs/dbraw/zinc/41/65/62/352416562.db2.gz SDCURTKSHPYKNQ-GFCCVEGCSA-N 2 1 285.388 -0.421 10 0 CBAEMP C[N@H+](CCN1C(=O)c2ccccc2C1=O)C[C@@H](O)C[NH3+] ZINC000307012405 352753568 /nfs/dbraw/zinc/75/35/68/352753568.db2.gz PUTVYYOLFZDYLM-JTQLQIEISA-N 2 1 277.324 -0.466 10 0 CBAEMP C[N@@H+](CCN1C(=O)c2ccccc2C1=O)C[C@@H](O)C[NH3+] ZINC000307012405 352753569 /nfs/dbraw/zinc/75/35/69/352753569.db2.gz PUTVYYOLFZDYLM-JTQLQIEISA-N 2 1 277.324 -0.466 10 0 CBAEMP COCC[N@@H+](C)C[C@H](O)CN1CC[NH+]2CCC[C@@H]2C1 ZINC000311604966 352769254 /nfs/dbraw/zinc/76/92/54/352769254.db2.gz UKQCMCZIJKKCLD-KGLIPLIRSA-N 2 1 271.405 -0.295 10 0 CBAEMP COCC[NH+](C)C[C@H](O)CN1CC[N@@H+]2CCC[C@@H]2C1 ZINC000311604966 352769258 /nfs/dbraw/zinc/76/92/58/352769258.db2.gz UKQCMCZIJKKCLD-KGLIPLIRSA-N 2 1 271.405 -0.295 10 0 CBAEMP COCC[NH+](C)C[C@H](O)CN1CC[N@H+]2CCC[C@@H]2C1 ZINC000311604966 352769262 /nfs/dbraw/zinc/76/92/62/352769262.db2.gz UKQCMCZIJKKCLD-KGLIPLIRSA-N 2 1 271.405 -0.295 10 0 CBAEMP Cn1nnc2cc(C[NH2+]C[C@H]3C[NH2+]C[C@H]3O)ccc21 ZINC000262191833 137709415 /nfs/dbraw/zinc/70/94/15/137709415.db2.gz YTTPHQSEBFJHNK-GXFFZTMASA-N 2 1 261.329 -0.362 10 0 CBAEMP C[C@@H]1C[N@H+](CC(=O)NC(=O)NC2CC2)C[C@@H]1C[NH3+] ZINC000601326040 355585446 /nfs/dbraw/zinc/58/54/46/355585446.db2.gz IRFTUBCWMWSPAX-BDAKNGLRSA-N 2 1 254.334 -0.499 10 0 CBAEMP C[C@@H]1C[N@@H+](CC(=O)NC(=O)NC2CC2)C[C@@H]1C[NH3+] ZINC000601326040 355585448 /nfs/dbraw/zinc/58/54/48/355585448.db2.gz IRFTUBCWMWSPAX-BDAKNGLRSA-N 2 1 254.334 -0.499 10 0 CBAEMP CCCNC(=O)NC(=O)C[N@@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 ZINC000601326314 355586484 /nfs/dbraw/zinc/58/64/84/355586484.db2.gz LVCXXHREZZMICQ-ZJUUUORDSA-N 2 1 256.350 -0.251 10 0 CBAEMP CCCNC(=O)NC(=O)C[N@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 ZINC000601326314 355586487 /nfs/dbraw/zinc/58/64/87/355586487.db2.gz LVCXXHREZZMICQ-ZJUUUORDSA-N 2 1 256.350 -0.251 10 0 CBAEMP C[C@@H]1C[N@@H+](Cc2cc(=O)n(C)c(=O)n2C)C[C@@H]1C[NH3+] ZINC000631842291 356911231 /nfs/dbraw/zinc/91/12/31/356911231.db2.gz YBKHLVUHLMEQSL-ZJUUUORDSA-N 2 1 266.345 -0.889 10 0 CBAEMP C[C@@H](O)C[N@@H+]1CCN(C(=O)[C@@H]2CCC[NH2+]2)C[C@H]1C ZINC000167988266 296184842 /nfs/dbraw/zinc/18/48/42/296184842.db2.gz BJJKONMDUWTBFT-UTUOFQBUSA-N 2 1 255.362 -0.348 10 0 CBAEMP C[C@@H](O)C[N@H+]1CCN(C(=O)[C@@H]2CCC[NH2+]2)C[C@H]1C ZINC000167988266 296184845 /nfs/dbraw/zinc/18/48/45/296184845.db2.gz BJJKONMDUWTBFT-UTUOFQBUSA-N 2 1 255.362 -0.348 10 0 CBAEMP [NH3+][C@@H]1CC[C@@H]2C[N@H+](CC(=O)NC(=O)NC3CC3)C[C@H]12 ZINC000261572178 372907419 /nfs/dbraw/zinc/90/74/19/372907419.db2.gz ADODSOGALMSGLU-DVVUODLYSA-N 2 1 266.345 -0.356 10 0 CBAEMP [NH3+][C@@H]1CC[C@@H]2C[N@@H+](CC(=O)NC(=O)NC3CC3)C[C@H]12 ZINC000261572178 372907424 /nfs/dbraw/zinc/90/74/24/372907424.db2.gz ADODSOGALMSGLU-DVVUODLYSA-N 2 1 266.345 -0.356 10 0 CBAEMP COC[C@@]1(C(=O)N2CC[N@H+]3CCC[C@H]3C2)CC[NH2+]C1 ZINC000261669933 372907444 /nfs/dbraw/zinc/90/74/44/372907444.db2.gz ZXHSLQGNGJRIKJ-GXTWGEPZSA-N 2 1 267.373 -0.081 10 0 CBAEMP C[C@@H](NC(=O)[C@H]1[NH2+]CCO[C@@H]1C)[C@@H]1CCC[NH2+]C1 ZINC000262047262 372909073 /nfs/dbraw/zinc/90/90/73/372909073.db2.gz ZGLPSDHNJZQRNA-KKOKHZNYSA-N 2 1 255.362 -0.132 10 0 CBAEMP C[N@H+]1CCC[C@@H]1CC[NH+]1CCC[C@@](O)(C(N)=O)C1 ZINC000367489395 373537415 /nfs/dbraw/zinc/53/74/15/373537415.db2.gz LVHLERCVAANDOW-YPMHNXCESA-N 2 1 255.362 -0.217 10 0 CBAEMP C[NH+]1CCC[C@@H]1CC[N@@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000367489395 373537425 /nfs/dbraw/zinc/53/74/25/373537425.db2.gz LVHLERCVAANDOW-YPMHNXCESA-N 2 1 255.362 -0.217 10 0 CBAEMP C[NH2+][C@@H](C(=O)NC[C@@H](C)[NH+](C)C)c1cnn(C)c1 ZINC000262029893 190047339 /nfs/dbraw/zinc/04/73/39/190047339.db2.gz BKACPJAQXCQXFJ-MWLCHTKSSA-N 2 1 253.350 -0.253 10 0 CBAEMP COCC[N@H+]1CCC[C@@H]1CNC(=O)[C@@H]([NH3+])COC ZINC000262283313 285025910 /nfs/dbraw/zinc/02/59/10/285025910.db2.gz LZIQYHJZKOAGSL-MNOVXSKESA-N 2 1 259.350 -0.813 10 0 CBAEMP COCC[N@H+]1CCC[C@H]1CNC(=O)C1(C[NH3+])CCOCC1 ZINC000262413334 285032229 /nfs/dbraw/zinc/03/22/29/285032229.db2.gz ZKCBAIUZKHULRD-ZDUSSCGKSA-N 2 1 299.415 -0.031 10 0 CBAEMP CCN1CC[NH+](CCC(=O)NC[C@@H](C)[NH2+]C)CC1 ZINC000261786350 285314976 /nfs/dbraw/zinc/31/49/76/285314976.db2.gz QMAVSLGGCOHFMU-GFCCVEGCSA-N 2 1 256.394 -0.262 10 0 CBAEMP C[N@@H+]1CCCN(S(=O)(=O)N2CCC[NH2+]CC2)CC1 ZINC000020218478 171082548 /nfs/dbraw/zinc/08/25/48/171082548.db2.gz SFWVVVLIDRQFHE-UHFFFAOYSA-N 2 1 276.406 -0.836 10 0 CBAEMP C[N@H+]1CCCN(S(=O)(=O)N2CCC[NH2+]CC2)CC1 ZINC000020218478 171082552 /nfs/dbraw/zinc/08/25/52/171082552.db2.gz SFWVVVLIDRQFHE-UHFFFAOYSA-N 2 1 276.406 -0.836 10 0 CBAEMP C[C@H](CN1CCC[N@@H+](CCCC[NH3+])CC1)C(N)=O ZINC000037227026 173047261 /nfs/dbraw/zinc/04/72/61/173047261.db2.gz WSWDNGLYPGGTQG-GFCCVEGCSA-N 2 1 256.394 -0.146 10 0 CBAEMP C[C@H](C[N@@H+]1CCCN(CCCC[NH3+])CC1)C(N)=O ZINC000037227026 173047263 /nfs/dbraw/zinc/04/72/63/173047263.db2.gz WSWDNGLYPGGTQG-GFCCVEGCSA-N 2 1 256.394 -0.146 10 0 CBAEMP C[C@H](C[N@H+]1CCCN(CCCC[NH3+])CC1)C(N)=O ZINC000037227026 173047265 /nfs/dbraw/zinc/04/72/65/173047265.db2.gz WSWDNGLYPGGTQG-GFCCVEGCSA-N 2 1 256.394 -0.146 10 0 CBAEMP C[N@@H+](CCC(=O)Nc1cccc(C[NH3+])c1)CC(N)=O ZINC000037268390 173079699 /nfs/dbraw/zinc/07/96/99/173079699.db2.gz NINNDBZLASQQCB-UHFFFAOYSA-N 2 1 264.329 -0.109 10 0 CBAEMP NC(=O)[C@H]1CCCN(C(=O)C[N@@H+]2CCC[C@H](C[NH3+])C2)C1 ZINC000044529840 175194387 /nfs/dbraw/zinc/19/43/87/175194387.db2.gz LUMRAXJNVJHKJE-NEPJUHHUSA-N 2 1 282.388 -0.619 10 0 CBAEMP NC(=O)[C@H]1CCCN(C(=O)C[N@H+]2CCC[C@H](C[NH3+])C2)C1 ZINC000044529840 175194389 /nfs/dbraw/zinc/19/43/89/175194389.db2.gz LUMRAXJNVJHKJE-NEPJUHHUSA-N 2 1 282.388 -0.619 10 0 CBAEMP CC[NH+]1CCN(C(=O)C2(C[NH3+])CCOCC2)CC1 ZINC000044753046 175245669 /nfs/dbraw/zinc/24/56/69/175245669.db2.gz KRKGMOLWBULVCY-UHFFFAOYSA-N 2 1 255.362 -0.094 10 0 CBAEMP CN(C[C@@H]1CC[N@@H+](C)C1)C(=O)CN1CCC[NH2+]CC1 ZINC000071189520 176065798 /nfs/dbraw/zinc/06/57/98/176065798.db2.gz RXJKPZUKSQSSFW-CYBMUJFWSA-N 2 1 268.405 -0.308 10 0 CBAEMP CC(C)[N@@H+]1CC[C@@H](CNC(=O)[C@@H]2COCC[NH2+]2)C1 ZINC000088371547 544433986 /nfs/dbraw/zinc/43/39/86/544433986.db2.gz RYJPIPTYWGZMSJ-RYUDHWBXSA-N 2 1 255.362 -0.179 10 0 CBAEMP CC(C)[N@H+]1CC[C@@H](CNC(=O)[C@@H]2COCC[NH2+]2)C1 ZINC000088371547 544433991 /nfs/dbraw/zinc/43/39/91/544433991.db2.gz RYJPIPTYWGZMSJ-RYUDHWBXSA-N 2 1 255.362 -0.179 10 0 CBAEMP CNC(=O)C[NH+]1CCC(NC(=O)[C@@H]2CCC[C@H]2C[NH3+])CC1 ZINC000089452335 544436259 /nfs/dbraw/zinc/43/62/59/544436259.db2.gz RQFJPFGCONMUHJ-WCQYABFASA-N 2 1 296.415 -0.312 10 0 CBAEMP CC(C)[C@@H]([NH3+])CC(=O)NC[C@@H]1CN2CCN1CCC2 ZINC000394389329 544580834 /nfs/dbraw/zinc/58/08/34/544580834.db2.gz QKAAYIFKSQHHEF-OLZOCXBDSA-N 2 1 268.405 -0.134 10 0 CBAEMP CCC[N@H+]1CC[C@H](NC(=O)[C@H]2C[NH2+]CCOC2)C1 ZINC000662910503 419767621 /nfs/dbraw/zinc/76/76/21/419767621.db2.gz OKZABNJFZYLASP-RYUDHWBXSA-N 2 1 255.362 -0.177 10 0 CBAEMP COC[C@]1(C(=O)NC[C@@H]2CC[N@@H+](C)C2)CCC[NH2+]1 ZINC000649297977 419867045 /nfs/dbraw/zinc/86/70/45/419867045.db2.gz ICCBVCSKISSVSR-AAEUAGOBSA-N 2 1 255.362 -0.177 10 0 CBAEMP CC[N@H+]1CCC[C@@H](NC(=O)[C@@H]2C[NH2+]CCOC2)C1 ZINC000649305812 419873264 /nfs/dbraw/zinc/87/32/64/419873264.db2.gz CUHKUMPHIPBTQB-VXGBXAGGSA-N 2 1 255.362 -0.177 10 0 CBAEMP O=C([C@@H]1C[NH2+]CCOC1)N1CC[N@H+]2CCCC[C@@H]2C1 ZINC000649311536 419875024 /nfs/dbraw/zinc/87/50/24/419875024.db2.gz YHEHVYOSCYSNKW-CHWSQXEVSA-N 2 1 267.373 -0.081 10 0 CBAEMP C[C@@H](CNC(=O)[C@@H]1C[NH2+]CCOC1)[N@@H+](C)C1CC1 ZINC000649319761 419882143 /nfs/dbraw/zinc/88/21/43/419882143.db2.gz XDMDVYTYFVKAHU-WDEREUQCSA-N 2 1 255.362 -0.179 10 0 CBAEMP C[C@H](CNC(=O)[C@H]1C[NH2+]CCOC1)[N@@H+](C)C1CC1 ZINC000649319759 419884093 /nfs/dbraw/zinc/88/40/93/419884093.db2.gz XDMDVYTYFVKAHU-MNOVXSKESA-N 2 1 255.362 -0.179 10 0 CBAEMP COC[C@]1(C(=O)NC[C@H]2C[N@@H+](C)CCN2C)CCC[NH2+]1 ZINC000649352665 419903621 /nfs/dbraw/zinc/90/36/21/419903621.db2.gz CNYAHPXVRWIXKS-JSGCOSHPSA-N 2 1 284.404 -0.883 10 0 CBAEMP CN(C)c1nc(NC[C@@H]2C[NH2+]CCCO2)cc[nH+]1 ZINC000390169925 420204497 /nfs/dbraw/zinc/20/44/97/420204497.db2.gz CHIJNILFZLKHGR-JTQLQIEISA-N 2 1 251.334 0.333 10 0 CBAEMP CC[N@H+](C)C[C@@H](O)CN(C)C[C@@H]1C[NH+](C)CCO1 ZINC000653552630 420149431 /nfs/dbraw/zinc/14/94/31/420149431.db2.gz ZSNUGSVNFJHFBN-OLZOCXBDSA-N 2 1 259.394 -0.439 10 0 CBAEMP CC[N@@H+](C)C[C@@H](O)CN(C)C[C@@H]1C[NH+](C)CCO1 ZINC000653552630 420149435 /nfs/dbraw/zinc/14/94/35/420149435.db2.gz ZSNUGSVNFJHFBN-OLZOCXBDSA-N 2 1 259.394 -0.439 10 0 CBAEMP CC[NH+](C)C[C@@H](O)CN(C)C[C@@H]1C[N@H+](C)CCO1 ZINC000653552630 420149437 /nfs/dbraw/zinc/14/94/37/420149437.db2.gz ZSNUGSVNFJHFBN-OLZOCXBDSA-N 2 1 259.394 -0.439 10 0 CBAEMP CC[NH+](C)C[C@@H](O)CN(C)C[C@@H]1C[N@@H+](C)CCO1 ZINC000653552630 420149442 /nfs/dbraw/zinc/14/94/42/420149442.db2.gz ZSNUGSVNFJHFBN-OLZOCXBDSA-N 2 1 259.394 -0.439 10 0 CBAEMP CC[N@H+](C)C[C@H](O)CN(C)C[C@@H]1C[NH+](C)CCO1 ZINC000653552632 420149785 /nfs/dbraw/zinc/14/97/85/420149785.db2.gz ZSNUGSVNFJHFBN-STQMWFEESA-N 2 1 259.394 -0.439 10 0 CBAEMP CC[N@@H+](C)C[C@H](O)CN(C)C[C@@H]1C[NH+](C)CCO1 ZINC000653552632 420149786 /nfs/dbraw/zinc/14/97/86/420149786.db2.gz ZSNUGSVNFJHFBN-STQMWFEESA-N 2 1 259.394 -0.439 10 0 CBAEMP CC[NH+](C)C[C@H](O)CN(C)C[C@@H]1C[N@H+](C)CCO1 ZINC000653552632 420149790 /nfs/dbraw/zinc/14/97/90/420149790.db2.gz ZSNUGSVNFJHFBN-STQMWFEESA-N 2 1 259.394 -0.439 10 0 CBAEMP CC[NH+](C)C[C@H](O)CN(C)C[C@@H]1C[N@@H+](C)CCO1 ZINC000653552632 420149794 /nfs/dbraw/zinc/14/97/94/420149794.db2.gz ZSNUGSVNFJHFBN-STQMWFEESA-N 2 1 259.394 -0.439 10 0 CBAEMP CN(C[C@@H](O)C[N@H+](C)C1CC1)C[C@@H]1C[NH+](C)CCO1 ZINC000685563343 545081797 /nfs/dbraw/zinc/08/17/97/545081797.db2.gz VZXZIZGRZLSGCZ-KGLIPLIRSA-N 2 1 271.405 -0.296 10 0 CBAEMP CN(C[C@@H](O)C[N@@H+](C)C1CC1)C[C@@H]1C[NH+](C)CCO1 ZINC000685563343 545081799 /nfs/dbraw/zinc/08/17/99/545081799.db2.gz VZXZIZGRZLSGCZ-KGLIPLIRSA-N 2 1 271.405 -0.296 10 0 CBAEMP CN(C[C@@H](O)C[NH+](C)C1CC1)C[C@@H]1C[N@H+](C)CCO1 ZINC000685563343 545081801 /nfs/dbraw/zinc/08/18/01/545081801.db2.gz VZXZIZGRZLSGCZ-KGLIPLIRSA-N 2 1 271.405 -0.296 10 0 CBAEMP CN(C[C@@H](O)C[NH+](C)C1CC1)C[C@@H]1C[N@@H+](C)CCO1 ZINC000685563343 545081803 /nfs/dbraw/zinc/08/18/03/545081803.db2.gz VZXZIZGRZLSGCZ-KGLIPLIRSA-N 2 1 271.405 -0.296 10 0 CBAEMP CN(C[C@H](O)C[N@H+](C)C1CC1)C[C@H]1C[NH+](C)CCO1 ZINC000685563344 545081954 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CBAEMP C[NH+](C)CCN1CCN(C[C@@H]2CC[C@H](C[NH3+])O2)CC1 ZINC000061654939 521765775 /nfs/dbraw/zinc/76/57/75/521765775.db2.gz ODPPYIFDYDEWGZ-KGLIPLIRSA-N 2 1 270.421 -0.328 10 0 CBAEMP C[NH+](C)CCN1CC[NH+]([C@@H]2COCC[C@@H]2O)CC1 ZINC000061652675 521768631 /nfs/dbraw/zinc/76/86/31/521768631.db2.gz LZFZEOMGOWAODC-OLZOCXBDSA-N 2 1 257.378 -0.685 10 0 CBAEMP C[NH2+][C@H](CC[NH+]1CCC(C[NH+](C)C)CC1)C(N)=O ZINC000062460404 522458978 /nfs/dbraw/zinc/45/89/78/522458978.db2.gz JXIRCOUSWSGYHM-GFCCVEGCSA-N 3 1 256.394 -0.277 10 0 CBAEMP C[N@@H+]1CCCC[C@@H]1CC[NH2+]CCNS(C)(=O)=O ZINC000052205547 523792426 /nfs/dbraw/zinc/79/24/26/523792426.db2.gz FCBIXAFRMRAEGJ-LLVKDONJSA-N 2 1 263.407 0.000 10 0 CBAEMP C[N@H+]1CCCC[C@@H]1CC[NH2+]CCNS(C)(=O)=O ZINC000052205547 523792433 /nfs/dbraw/zinc/79/24/33/523792433.db2.gz FCBIXAFRMRAEGJ-LLVKDONJSA-N 2 1 263.407 0.000 10 0 CBAEMP C[N@@H+]1CCCN(S(=O)(=O)C2CC[NH2+]CC2)CC1 ZINC000049631687 523809015 /nfs/dbraw/zinc/80/90/15/523809015.db2.gz 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/nfs/dbraw/zinc/02/61/66/656026166.db2.gz IXEXVZQVYIDLEP-GFCCVEGCSA-N 2 1 255.362 -0.081 10 0 CBAEMP CC(C)OC[C@@H](O)C[N@H+]1CCC[C@H](C(=O)NCC[NH3+])C1 ZINC000070100138 656039763 /nfs/dbraw/zinc/03/97/63/656039763.db2.gz YAUSDXUFCCBNAZ-STQMWFEESA-N 2 1 287.404 -0.441 10 0 CBAEMP CN1CC[N@@H+](C)C[C@@H]1CNC(=O)CC[C@H]1CCC[NH2+]1 ZINC000261594067 656125525 /nfs/dbraw/zinc/12/55/25/656125525.db2.gz NHUKRPQFKGVPBH-OLZOCXBDSA-N 2 1 268.405 -0.119 10 0 CBAEMP C[C@H]1OCC[NH2+][C@@H]1C(=O)N1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 ZINC000262310555 656131045 /nfs/dbraw/zinc/13/10/45/656131045.db2.gz QKCAQKGMOCSCPQ-DGORSVRFSA-N 2 1 253.346 -0.441 10 0 CBAEMP CC[N@H+]1CCC[C@@H]1CN(C)C(=O)[C@@H](N)C[NH+](C)C ZINC000702425815 656181440 /nfs/dbraw/zinc/18/14/40/656181440.db2.gz BEIOIUCRJXHTMM-NEPJUHHUSA-N 2 1 256.394 -0.182 10 0 CBAEMP CN(C[C@H](O)C[NH+]1CCCC1)C[C@@H]1C[N@H+](C)CCO1 ZINC000707868066 656190611 /nfs/dbraw/zinc/19/06/11/656190611.db2.gz KIXQDYJTVWQEBC-KBPBESRZSA-N 2 1 271.405 -0.295 10 0 CBAEMP CN(C[C@H](O)C[NH+]1CCCC1)C[C@@H]1C[N@@H+](C)CCO1 ZINC000707868066 656190619 /nfs/dbraw/zinc/19/06/19/656190619.db2.gz KIXQDYJTVWQEBC-KBPBESRZSA-N 2 1 271.405 -0.295 10 0 CBAEMP CN(C[C@@H](O)C[NH+]1CCCC1)C[C@@H]1C[N@H+](C)CCO1 ZINC000707868067 656190956 /nfs/dbraw/zinc/19/09/56/656190956.db2.gz KIXQDYJTVWQEBC-KGLIPLIRSA-N 2 1 271.405 -0.295 10 0 CBAEMP CN(C[C@@H](O)C[NH+]1CCCC1)C[C@@H]1C[N@@H+](C)CCO1 ZINC000707868067 656190960 /nfs/dbraw/zinc/19/09/60/656190960.db2.gz KIXQDYJTVWQEBC-KGLIPLIRSA-N 2 1 271.405 -0.295 10 0 CBAEMP COC[C@H](C)OC[C@H](O)C[N@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 ZINC000708852661 656194785 /nfs/dbraw/zinc/19/47/85/656194785.db2.gz LRUFLFYXMKNFLH-MROQNXINSA-N 2 1 260.378 -0.075 10 0 CBAEMP C[NH+](C)[C@H](C(=O)NC[C@@H]1C[NH2+]C[C@H]1O)c1ccccc1 ZINC000262306390 282233288 /nfs/dbraw/zinc/23/32/88/282233288.db2.gz QAEMRVDGXIYUAK-MJBXVCDLSA-N 2 1 277.368 -0.014 10 0 CBAEMP [NH3+][C@@H]1CCC[C@H]1C(=O)NCCC[NH+]1CCOCC1 ZINC000085358206 179031537 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C[NH2+]CCCC(=O)N1CC[N@@H+](C[C@@H](C)O)[C@H](C)C1 ZINC000178774365 352083380 /nfs/dbraw/zinc/08/33/80/352083380.db2.gz ZDRHPONNSYQYCD-VXGBXAGGSA-N 2 1 257.378 -0.101 10 0 CBAEMP C[C@H](C[NH+]1CCOCC1)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000246110409 352328526 /nfs/dbraw/zinc/32/85/26/352328526.db2.gz POBYVQPQCUMJIM-KGLIPLIRSA-N 2 1 271.405 -0.031 10 0 CBAEMP C[C@H](O)C[N@@H+]1CCN(C(=O)[C@H]2CCC[NH2+]2)C[C@@H]1C ZINC000246174066 352329205 /nfs/dbraw/zinc/32/92/05/352329205.db2.gz BJJKONMDUWTBFT-SDDRHHMPSA-N 2 1 255.362 -0.348 10 0 CBAEMP C[C@H](O)C[N@H+]1CCN(C(=O)[C@H]2CCC[NH2+]2)C[C@@H]1C ZINC000246174066 352329208 /nfs/dbraw/zinc/32/92/08/352329208.db2.gz BJJKONMDUWTBFT-SDDRHHMPSA-N 2 1 255.362 -0.348 10 0 CBAEMP [NH3+][C@@H]1CC[C@@H]2C[N@@H+](CCN3C(=O)CNC3=O)C[C@@H]12 ZINC000261559628 352388230 /nfs/dbraw/zinc/38/82/30/352388230.db2.gz DVBLPYAXRHQMAC-OPRDCNLKSA-N 2 1 252.318 -0.793 10 0 CBAEMP CCNC(=O)NC(=O)C[N@@H+]1C[C@@H]2CC[C@H]([NH3+])[C@@H]2C1 ZINC000261583437 352388887 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C[C@@H](C[N@@H+](C)Cc1ccccc1)NC(=O)CNC(=O)C[NH3+] ZINC000261549161 656124525 /nfs/dbraw/zinc/12/45/25/656124525.db2.gz OHLBSAMPXWSEGU-LBPRGKRZSA-N 2 1 292.383 -0.302 10 0 CBAEMP C[NH+](C)C[C@H](N)C(=O)N1CC[N@H+]2CCCC[C@@H]2C1 ZINC000705231771 656185024 /nfs/dbraw/zinc/18/50/24/656185024.db2.gz ZEBQEUXUSHYATG-NEPJUHHUSA-N 2 1 254.378 -0.428 10 0 CBAEMP C[C@H]1C[N@H+](C)C[C@@H](C(=O)N(C)CC[NH+](C)CCO)O1 ZINC000912598768 657289450 /nfs/dbraw/zinc/28/94/50/657289450.db2.gz GCTFLHBVLUOSQH-RYUDHWBXSA-N 2 1 273.377 -0.912 10 0 CBAEMP C[C@H]1C[N@@H+](C)C[C@@H](C(=O)N(C)CC[NH+](C)CCO)O1 ZINC000912598768 657289461 /nfs/dbraw/zinc/28/94/61/657289461.db2.gz GCTFLHBVLUOSQH-RYUDHWBXSA-N 2 1 273.377 -0.912 10 0 CBAEMP C[C@H]1C[NH+](C)C[C@@H](C(=O)N(C)CC[N@H+](C)CCO)O1 ZINC000912598768 657289467 /nfs/dbraw/zinc/28/94/67/657289467.db2.gz GCTFLHBVLUOSQH-RYUDHWBXSA-N 2 1 273.377 -0.912 10 0 CBAEMP C[C@H]1C[NH+](C)C[C@@H](C(=O)N(C)CC[N@@H+](C)CCO)O1 ZINC000912598768 657289475 /nfs/dbraw/zinc/28/94/75/657289475.db2.gz GCTFLHBVLUOSQH-RYUDHWBXSA-N 2 1 273.377 -0.912 10 0 CBAEMP C[NH+](C)C[C@H]1CN(C(=O)[C@H]2C[N@H+](C)CCO2)CCO1 ZINC000245471717 282138911 /nfs/dbraw/zinc/13/89/11/282138911.db2.gz YASBISAOQNZILA-NWDGAFQWSA-N 2 1 271.361 -0.894 10 0 CBAEMP C[NH+](C)C[C@H]1CN(C(=O)[C@H]2C[N@@H+](C)CCO2)CCO1 ZINC000245471717 282138912 /nfs/dbraw/zinc/13/89/12/282138912.db2.gz YASBISAOQNZILA-NWDGAFQWSA-N 2 1 271.361 -0.894 10 0 CBAEMP CC(C)[C@H]([NH3+])C(=O)NCC(=O)N1C[C@H]2CCC[N@H+]2C[C@@H]1C ZINC000126442117 187240205 /nfs/dbraw/zinc/24/02/05/187240205.db2.gz QHMRDHDQHHAVJW-SCRDCRAPSA-N 2 1 296.415 -0.219 10 0 CBAEMP CC[N@H+]1CCC[C@@H]1CN(C)C(=O)c1cn(CC[NH3+])nn1 ZINC000092630129 351751715 /nfs/dbraw/zinc/75/17/15/351751715.db2.gz OQLLTCHCVRCTJU-LLVKDONJSA-N 2 1 280.376 -0.207 10 0 CBAEMP C[C@@H]1C[NH2+]C[C@H]1C(=O)NCCC[NH+]1CCN(C)CC1 ZINC000111271013 351801336 /nfs/dbraw/zinc/80/13/36/351801336.db2.gz ITSPBZFSAYBQTI-CHWSQXEVSA-N 2 1 268.405 -0.404 10 0 CBAEMP C[N@@H+](CCNC(=O)C(C)(C)N1CC[NH2+]CC1)C1CC1 ZINC000131285996 351885645 /nfs/dbraw/zinc/88/56/45/351885645.db2.gz UBOHTPJRKHAHSB-UHFFFAOYSA-N 2 1 268.405 -0.119 10 0 CBAEMP C[NH+]1CCN(C(=O)CCNC(=O)[C@H]2CC[C@H]([NH3+])C2)CC1 ZINC000178699740 352080590 /nfs/dbraw/zinc/08/05/90/352080590.db2.gz SHVYQSZDJORJKW-RYUDHWBXSA-N 2 1 282.388 -0.606 10 0 CBAEMP C[C@@H](C(=O)N1CC[N@@H+](C[C@H](C)O)[C@@H](C)C1)[C@H](C)[NH3+] ZINC000249074690 352361417 /nfs/dbraw/zinc/36/14/17/352361417.db2.gz QYBVGXODHZCOJX-YFKTTZPYSA-N 2 1 257.378 -0.117 10 0 CBAEMP C[C@@H](C(=O)N1CC[N@H+](C[C@H](C)O)[C@@H](C)C1)[C@H](C)[NH3+] ZINC000249074690 352361420 /nfs/dbraw/zinc/36/14/20/352361420.db2.gz QYBVGXODHZCOJX-YFKTTZPYSA-N 2 1 257.378 -0.117 10 0 CBAEMP C[C@@H](O)C[N@H+]1CCN(C(=O)C2([NH3+])CCOCC2)C[C@H]1C ZINC000261908193 352400101 /nfs/dbraw/zinc/40/01/01/352400101.db2.gz SPLCHHUZQTXNMW-VXGBXAGGSA-N 2 1 285.388 -0.592 10 0 CBAEMP C[C@H]1C[N@H+]2CCCC[C@H]2CN1C(=O)CN1CC[NH2+]CC1 ZINC000251933897 352376135 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O[C@H](C[NH2+]CC1(O)CCOCC1)C[NH+]1CCCCC1 ZINC000312119595 352773946 /nfs/dbraw/zinc/77/39/46/352773946.db2.gz UDCUOIGGAGNTMG-CYBMUJFWSA-N 2 1 272.389 -0.036 10 0 CBAEMP CCNC(=O)NC(=O)[C@H](C)[N@@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 ZINC000601325867 355585330 /nfs/dbraw/zinc/58/53/30/355585330.db2.gz GSDMWIQNPZZZGI-UTLUCORTSA-N 2 1 256.350 -0.253 10 0 CBAEMP CCNC(=O)NC(=O)[C@H](C)[N@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 ZINC000601325867 355585333 /nfs/dbraw/zinc/58/53/33/355585333.db2.gz GSDMWIQNPZZZGI-UTLUCORTSA-N 2 1 256.350 -0.253 10 0 CBAEMP C[C@H]1OCC[NH2+][C@@H]1C(=O)N1C[C@@H]2CCC[C@H]([NH3+])[C@@H]2C1 ZINC000262325338 291210447 /nfs/dbraw/zinc/21/04/47/291210447.db2.gz RUJRAUMXMLNFBP-FHUSYTEZSA-N 2 1 267.373 -0.051 10 0 CBAEMP C[C@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)C(=O)N1CC[NH2+]CC1 ZINC000094463775 372775974 /nfs/dbraw/zinc/77/59/74/372775974.db2.gz KRIQHZLXVQJUOV-NWDGAFQWSA-N 2 1 280.372 -0.887 10 0 CBAEMP C[NH2+][C@@H](C(=O)NC[C@@H]1CCC[N@@H+]1C)c1cnn(C)c1 ZINC000262359002 190053592 /nfs/dbraw/zinc/05/35/92/190053592.db2.gz KCARRKKPWBSVQC-NWDGAFQWSA-N 2 1 265.361 -0.109 10 0 CBAEMP C[NH2+][C@@H](C(=O)NC[C@@H]1CCC[N@H+]1C)c1cnn(C)c1 ZINC000262359002 190053593 /nfs/dbraw/zinc/05/35/93/190053593.db2.gz KCARRKKPWBSVQC-NWDGAFQWSA-N 2 1 265.361 -0.109 10 0 CBAEMP COCC[N@H+]1CCC[C@@H]1CNC(=O)[C@H]([NH3+])C1CCOCC1 ZINC000261740540 285027563 /nfs/dbraw/zinc/02/75/63/285027563.db2.gz DJCVVMGUFOFNKJ-ZIAGYGMSSA-N 2 1 299.415 -0.033 10 0 CBAEMP COCC[N@H+]1CCC[C@H]1CNC(=O)[C@H]([NH3+])COC ZINC000262283316 285036889 /nfs/dbraw/zinc/03/68/89/285036889.db2.gz LZIQYHJZKOAGSL-WDEREUQCSA-N 2 1 259.350 -0.813 10 0 CBAEMP C[C@@H]([NH2+]CCNS(C)(=O)=O)[C@H]1CCC[N@@H+](C)C1 ZINC000037221750 173042369 /nfs/dbraw/zinc/04/23/69/173042369.db2.gz SOOJCEOBKBTHEP-MNOVXSKESA-N 2 1 263.407 -0.145 10 0 CBAEMP C[C@H](CNC(=O)[C@H]([NH3+])CC(N)=O)[NH+]1CCCCC1 ZINC000038029545 174020363 /nfs/dbraw/zinc/02/03/63/174020363.db2.gz WNXUXPYCYFJHST-NXEZZACHSA-N 2 1 256.350 -0.820 10 0 CBAEMP C[C@@H](CNC(=O)[C@H]([NH3+])CC(N)=O)[NH+]1CCCCC1 ZINC000038029544 174020690 /nfs/dbraw/zinc/02/06/90/174020690.db2.gz WNXUXPYCYFJHST-VHSXEESVSA-N 2 1 256.350 -0.820 10 0 CBAEMP C[C@H](CNC(=O)[C@@H]([NH3+])CC(N)=O)[NH+]1CCCCC1 ZINC000038029547 174020774 /nfs/dbraw/zinc/02/07/74/174020774.db2.gz WNXUXPYCYFJHST-ZJUUUORDSA-N 2 1 256.350 -0.820 10 0 CBAEMP CCN(CCC[NH2+]C[C@@H](O)C[NH+](C)C)S(C)(=O)=O ZINC000038035661 174033863 /nfs/dbraw/zinc/03/38/63/174033863.db2.gz GLLYAPINOVQXSQ-LLVKDONJSA-N 2 1 281.422 -0.830 10 0 CBAEMP CN(C[C@@H]1CC[N@@H+](C)C1)C[C@](C)([NH2+]C1CC1)C(N)=O ZINC000071190997 176068340 /nfs/dbraw/zinc/06/83/40/176068340.db2.gz LJWWKQGHISHZDA-RISCZKNCSA-N 2 1 268.405 -0.134 10 0 CBAEMP CN(C[C@@H]1CC[N@@H+](C)C1)S(=O)(=O)[C@@H]1CCC[NH2+]C1 ZINC000071191731 176072041 /nfs/dbraw/zinc/07/20/41/176072041.db2.gz PKAAQNLOJWYCPL-VXGBXAGGSA-N 2 1 275.418 -0.048 10 0 CBAEMP C[NH2+]CC[C@@H](O)C[N@H+](C)[C@@H]1CCS(=O)(=O)C1 ZINC000077432283 177268080 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CC[N@@H+]1CCC[C@H]1CNC(=O)[C@H]1[NH2+]CCO[C@@H]1C ZINC000262317564 276186663 /nfs/dbraw/zinc/18/66/63/276186663.db2.gz QYTJAEWGDVOXJH-WOPDTQHZSA-N 2 1 255.362 -0.036 10 0 CBAEMP CC[N@H+]1CCC[C@H]1CNC(=O)[C@H]1[NH2+]CCO[C@@H]1C ZINC000262317564 276186665 /nfs/dbraw/zinc/18/66/65/276186665.db2.gz QYTJAEWGDVOXJH-WOPDTQHZSA-N 2 1 255.362 -0.036 10 0 CBAEMP CC[N@@H+]1CCC[C@H]1CN(C)C(=O)[C@H]([NH3+])CC(N)=O ZINC000092630248 276377120 /nfs/dbraw/zinc/37/71/20/276377120.db2.gz RDZJOYJTVCVWHI-VHSXEESVSA-N 2 1 256.350 -0.868 10 0 CBAEMP CC[N@H+]1CCC[C@H]1CN(C)C(=O)[C@H]([NH3+])CC(N)=O ZINC000092630248 276377121 /nfs/dbraw/zinc/37/71/21/276377121.db2.gz RDZJOYJTVCVWHI-VHSXEESVSA-N 2 1 256.350 -0.868 10 0 CBAEMP O=C(Nc1ccnn1C1C[NH2+]C1)[C@H]1CSC[NH2+]1 ZINC000725259201 545083554 /nfs/dbraw/zinc/08/35/54/545083554.db2.gz NESMUKWGCHAISU-MRVPVSSYSA-N 2 1 253.331 -0.372 10 0 CBAEMP C[NH+](C)C[C@H]1COC[C@H]1N1CC[NH+](CCO)CC1 ZINC000725273926 545083931 /nfs/dbraw/zinc/08/39/31/545083931.db2.gz 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C[C@H]1OCC[NH2+][C@@H]1C(=O)N1CC[C@@]2(CC[NH2+]C2)C1 ZINC000262338893 278517610 /nfs/dbraw/zinc/51/76/10/278517610.db2.gz SWNAGOBPGJEXPB-NTZNESFSSA-N 2 1 253.346 -0.425 10 0 CBAEMP C[C@@H]1C[N@@H+](CCC(=O)N2CC[NH2+]CC2)C[C@H]1N(C)C ZINC000251693948 288155033 /nfs/dbraw/zinc/15/50/33/288155033.db2.gz ILHVBOHENUZTFR-CHWSQXEVSA-N 2 1 268.405 -0.310 10 0 CBAEMP C[C@@H]1CN(CCC(=O)N2CC[NH2+]CC2)C[C@H]1[NH+](C)C ZINC000251693948 288155035 /nfs/dbraw/zinc/15/50/35/288155035.db2.gz ILHVBOHENUZTFR-CHWSQXEVSA-N 2 1 268.405 -0.310 10 0 CBAEMP C[C@H]1OCC[NH2+][C@@H]1C(=O)N1CC[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000262027624 280057624 /nfs/dbraw/zinc/05/76/24/280057624.db2.gz XEZHEYGVCRRCSW-WYUUTHIRSA-N 2 1 253.346 -0.284 10 0 CBAEMP C[C@@H]1C[N@H+]2CCC[C@@H]2CN1CCC(=O)N1CC[NH2+]CC1 ZINC000094460790 288305599 /nfs/dbraw/zinc/30/55/99/288305599.db2.gz RWBGPDDCDZJVNP-ZIAGYGMSSA-N 2 1 280.416 -0.023 10 0 CBAEMP C[C@@H]1NC(=O)CC[C@H]1[NH2+]C[C@@H](O)C[N@H+](C)C1CC1 ZINC000392879600 329059302 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NC(=O)C[C@@H]([NH3+])C(=O)N1CC[NH+](C2CCCC2)CC1 ZINC000052062686 656023517 /nfs/dbraw/zinc/02/35/17/656023517.db2.gz JFBHPJLDOGBBEC-LLVKDONJSA-N 2 1 268.361 -0.724 10 0 CBAEMP [NH3+]CCNC(=O)[C@@H]1CCC[N@@H+](C[C@@H]2CCCO2)C1 ZINC000063179632 656033922 /nfs/dbraw/zinc/03/39/22/656033922.db2.gz JKGURXVAHZVUSI-NEPJUHHUSA-N 2 1 255.362 -0.048 10 0 CBAEMP [NH3+][C@@H]1CC[C@@H](C(=O)NCCC[NH+]2CCOCC2)C1 ZINC000097092970 656064024 /nfs/dbraw/zinc/06/40/24/656064024.db2.gz BDPYGRZZGXUCJN-VXGBXAGGSA-N 2 1 255.362 -0.048 10 0 CBAEMP CC(C)OC[C@@H](O)C[N@H+]1CCC[C@@H](C(=O)NCC[NH3+])C1 ZINC000226127117 656106971 /nfs/dbraw/zinc/10/69/71/656106971.db2.gz YAUSDXUFCCBNAZ-OLZOCXBDSA-N 2 1 287.404 -0.441 10 0 CBAEMP C[C@@H]1C[N@H+]2CCC[C@H]2CN1S(=O)(=O)N1CC[NH2+]CC1 ZINC000251556401 656122409 /nfs/dbraw/zinc/12/24/09/656122409.db2.gz BLXYJCMCJWXTPZ-NEPJUHHUSA-N 2 1 288.417 -0.695 10 0 CBAEMP C[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)[C@@H](N)C[NH+](C)C ZINC000702418360 656180713 /nfs/dbraw/zinc/18/07/13/656180713.db2.gz BPTQWZDYPCPAQU-UTUOFQBUSA-N 2 1 254.378 -0.430 10 0 CBAEMP C[C@@H]1C[N@H+](CC(=O)N2CCO[C@H](C)C2)C[C@@H]1C[NH3+] ZINC000708854040 656194698 /nfs/dbraw/zinc/19/46/98/656194698.db2.gz WUOPDTYMNDYUEN-UTUOFQBUSA-N 2 1 255.362 -0.240 10 0 CBAEMP C[C@@H]1C[N@@H+](CC(=O)N2CCO[C@H](C)C2)C[C@@H]1C[NH3+] ZINC000708854040 656194700 /nfs/dbraw/zinc/19/47/00/656194700.db2.gz WUOPDTYMNDYUEN-UTUOFQBUSA-N 2 1 255.362 -0.240 10 0 CBAEMP COCC[N@@H+](C)C[C@H](O)CN1C[C@H](OC)C[C@@]1(C)C[NH3+] ZINC000708940211 656195419 /nfs/dbraw/zinc/19/54/19/656195419.db2.gz WXGDTOBNBLFFLF-MJBXVCDLSA-N 2 1 289.420 -0.636 10 0 CBAEMP CC[N@H+]1CCC[C@H](NC(=O)[C@]2(COC)C[NH2+]CCO2)C1 ZINC000710783630 656201982 /nfs/dbraw/zinc/20/19/82/656201982.db2.gz NJXFEWMROVUDIW-GXTWGEPZSA-N 2 1 285.388 -0.408 10 0 CBAEMP C[N@H+]1CCN(C(=O)[C@H]2C[C@@H](O)C[NH2+]2)CCC1(C)C ZINC000712669313 656210996 /nfs/dbraw/zinc/21/09/96/656210996.db2.gz ATELYYNSOJOMPT-GHMZBOCLSA-N 2 1 255.362 -0.348 10 0 CBAEMP CN1CCN(C)[C@H](C[NH2+][C@@H]2CCC[C@H]2[C@@H]2COCC[NH2+]2)C1 ZINC000262036070 290036124 /nfs/dbraw/zinc/03/61/24/290036124.db2.gz XYGZHHUEFHDNJN-FPCVCCKLSA-N 2 1 296.459 -0.021 10 0 CBAEMP C[NH+]1CCC([NH2+]C[C@@]2(CO)C[C@@H](O)[C@@H](O)C2)CC1 ZINC000107430808 530050589 /nfs/dbraw/zinc/05/05/89/530050589.db2.gz VVTOFDPELUVSDP-CLLJXQQHSA-N 2 1 258.362 -0.836 10 0 CBAEMP CCC[C@H]([NH3+])C(=O)NCCC[NH+]1CCN(C)CC1 ZINC000040808848 351419348 /nfs/dbraw/zinc/41/93/48/351419348.db2.gz BTFTWJRKBXFJJU-LBPRGKRZSA-N 2 1 256.394 -0.133 10 0 CBAEMP COCC[N@H+]1CCCN(C(=O)[C@H]2CC[NH2+]C2)CC1 ZINC000062115373 351574643 /nfs/dbraw/zinc/57/46/43/351574643.db2.gz MKIPVDIAMGHUII-LBPRGKRZSA-N 2 1 255.362 -0.223 10 0 CBAEMP CNC(=O)C[NH+]1CCC(NC(=O)[C@@H]2CCC[C@H]([NH3+])C2)CC1 ZINC000070574869 351640214 /nfs/dbraw/zinc/64/02/14/351640214.db2.gz USOZQFFPVRXWKG-NEPJUHHUSA-N 2 1 296.415 -0.170 10 0 CBAEMP C[NH2+]C[C@H](C)C(=O)N1CC[N@H+](C[C@H](C)O)[C@H](C)C1 ZINC000246507494 352333216 /nfs/dbraw/zinc/33/32/16/352333216.db2.gz QFVOJSZMQLANTA-TUAOUCFPSA-N 2 1 257.378 -0.245 10 0 CBAEMP C[NH2+]C[C@H](C)C(=O)N1CC[N@@H+](C[C@H](C)O)[C@H](C)C1 ZINC000246507494 352333218 /nfs/dbraw/zinc/33/32/18/352333218.db2.gz QFVOJSZMQLANTA-TUAOUCFPSA-N 2 1 257.378 -0.245 10 0 CBAEMP C[NH2+]CCCC(=O)N1CC[N@@H+](C[C@H](C)O)[C@H](C)C1 ZINC000246742445 352337718 /nfs/dbraw/zinc/33/77/18/352337718.db2.gz ZDRHPONNSYQYCD-NEPJUHHUSA-N 2 1 257.378 -0.101 10 0 CBAEMP C[C@@H](O)C[N@H+]1CCN(C(=O)C2([NH3+])CCOCC2)C[C@@H]1C ZINC000261908189 352400046 /nfs/dbraw/zinc/40/00/46/352400046.db2.gz SPLCHHUZQTXNMW-NWDGAFQWSA-N 2 1 285.388 -0.592 10 0 CBAEMP CC1(C)NC(=O)N(CC[N@H+]2C[C@@H]3CC[C@H]([NH3+])[C@H]3C2)C1=O ZINC000261679336 352393274 /nfs/dbraw/zinc/39/32/74/352393274.db2.gz GPSMKDRDFFWIDW-DCAQKATOSA-N 2 1 280.372 -0.014 10 0 CBAEMP COCC[N@@H+]1CCN(C(=O)C2([NH3+])CCOCC2)C[C@H]1C ZINC000261765802 352395153 /nfs/dbraw/zinc/39/51/53/352395153.db2.gz GFPXPNACOSVCPS-GFCCVEGCSA-N 2 1 285.388 -0.327 10 0 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/nfs/dbraw/zinc/41/36/72/352413672.db2.gz NVVOXHDAUDVERD-OLZOCXBDSA-N 2 1 284.404 -0.883 10 0 CBAEMP CC[C@@H]1CN(C(=O)C[C@@H](C[NH3+])OC)CC[N@H+]1C[C@@H](C)O ZINC000262824534 352434533 /nfs/dbraw/zinc/43/45/33/352434533.db2.gz XWNBSOVJLISDCA-UPJWGTAASA-N 2 1 287.404 -0.346 10 0 CBAEMP Cc1[nH]nc2ncc(C[NH2+]C[C@H]3C[NH2+]C[C@H]3O)cc12 ZINC000263184075 352438751 /nfs/dbraw/zinc/43/87/51/352438751.db2.gz HBIFDGBKNWSRSN-CMPLNLGQSA-N 2 1 261.329 -0.064 10 0 CBAEMP [NH3+][C@@H]1CC[C@@H]2C[N@H+](CC(=O)NC[C@H]3CCCO3)C[C@H]12 ZINC000311610037 352768835 /nfs/dbraw/zinc/76/88/35/352768835.db2.gz FDGSJTFWTQJQDY-FVCCEPFGSA-N 2 1 267.373 -0.049 10 0 CBAEMP [NH3+][C@@H]1CC[C@@H]2C[N@@H+](CC(=O)NC[C@H]3CCCO3)C[C@H]12 ZINC000311610037 352768839 /nfs/dbraw/zinc/76/88/39/352768839.db2.gz FDGSJTFWTQJQDY-FVCCEPFGSA-N 2 1 267.373 -0.049 10 0 CBAEMP COCC[N@@H+](C)C[C@H](O)CN1C[C@H]([NH+](C)C)[C@@H](C)C1 ZINC000311693101 352769868 /nfs/dbraw/zinc/76/98/68/352769868.db2.gz KQNKCPOMLFPNNT-IHRRRGAJSA-N 2 1 273.421 -0.193 10 0 CBAEMP NS(=O)(=O)C[C@@H]1CCC[N@@H+](C[C@@H]2CCC[NH2+]C2)C1 ZINC000261749243 137698223 /nfs/dbraw/zinc/69/82/23/137698223.db2.gz CBYSGLMJILUOIL-VXGBXAGGSA-N 2 1 275.418 -0.014 10 0 CBAEMP Cc1[nH+]ccn1CCNC(=O)C(C)(C)N1CC[NH2+]CC1 ZINC000380362226 353782283 /nfs/dbraw/zinc/78/22/83/353782283.db2.gz ISZOWGMOCBGVJB-UHFFFAOYSA-N 2 1 279.388 -0.008 10 0 CBAEMP CC(C)CNC(=O)NC(=O)C[N@@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 ZINC000601327417 355586712 /nfs/dbraw/zinc/58/67/12/355586712.db2.gz VUSFQEDUNMIPOF-MNOVXSKESA-N 2 1 270.377 -0.005 10 0 CBAEMP CC(C)CNC(=O)NC(=O)C[N@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 ZINC000601327417 355586715 /nfs/dbraw/zinc/58/67/15/355586715.db2.gz VUSFQEDUNMIPOF-MNOVXSKESA-N 2 1 270.377 -0.005 10 0 CBAEMP [NH3+]CCN1CC[NH2+]C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000616636716 356103212 /nfs/dbraw/zinc/10/32/12/356103212.db2.gz NOPVQORTLFWLAL-LBPRGKRZSA-N 2 1 269.370 -0.350 10 0 CBAEMP C[C@H]1C[N@H+](CC(=O)NC2CCOCC2)C[C@H]1C[NH3+] ZINC000631840128 356910298 /nfs/dbraw/zinc/91/02/98/356910298.db2.gz PULSBVLZAWPYBN-WDEREUQCSA-N 2 1 255.362 -0.192 10 0 CBAEMP C[C@H]1C[N@@H+](CC(=O)NC2CCOCC2)C[C@H]1C[NH3+] ZINC000631840128 356910301 /nfs/dbraw/zinc/91/03/01/356910301.db2.gz PULSBVLZAWPYBN-WDEREUQCSA-N 2 1 255.362 -0.192 10 0 CBAEMP [NH3+][C@@H]1CCO[C@@H]1C(=O)N1CC[N@@H+]2CCCC[C@@H]2C1 ZINC000638088012 357413814 /nfs/dbraw/zinc/41/38/14/357413814.db2.gz YFXBJFYFXCFXMP-UTUOFQBUSA-N 2 1 253.346 -0.201 10 0 CBAEMP [NH3+][C@@H]1CCO[C@@H]1C(=O)N1CC[N@H+]2CCCC[C@@H]2C1 ZINC000638088012 357413816 /nfs/dbraw/zinc/41/38/16/357413816.db2.gz YFXBJFYFXCFXMP-UTUOFQBUSA-N 2 1 253.346 -0.201 10 0 CBAEMP C[C@@H]([NH3+])[C@@H](C)C(=O)N1CC[N@@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000249074686 296021205 /nfs/dbraw/zinc/02/12/05/296021205.db2.gz QYBVGXODHZCOJX-NNYUYHANSA-N 2 1 257.378 -0.117 10 0 CBAEMP C[C@@H]([NH3+])[C@@H](C)C(=O)N1CC[N@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000249074686 296021207 /nfs/dbraw/zinc/02/12/07/296021207.db2.gz QYBVGXODHZCOJX-NNYUYHANSA-N 2 1 257.378 -0.117 10 0 CBAEMP [NH3+][C@@H]1CC[C@@H]2C[N@@H+](CCN3C(=O)CCC3=O)C[C@@H]12 ZINC000261572520 372906652 /nfs/dbraw/zinc/90/66/52/372906652.db2.gz LRAYWRCTMJYULE-GMTAPVOTSA-N 2 1 251.330 -0.196 10 0 CBAEMP CN1CC[N@@H+](C)C[C@H]1CNC(=O)[C@H]1CCC[C@H]([NH3+])C1 ZINC000250422688 189966078 /nfs/dbraw/zinc/96/60/78/189966078.db2.gz ZRRMCZBIYWIJON-RWMBFGLXSA-N 2 1 268.405 -0.134 10 0 CBAEMP Cn1cc([C@H]2C[NH2+]C[C@@H]2C(=O)NC[C@H]2CCC[N@H+]2C)cn1 ZINC000262255445 190051802 /nfs/dbraw/zinc/05/18/02/190051802.db2.gz LUNJTKNPWNYFNW-MCIONIFRSA-N 2 1 291.399 -0.067 10 0 CBAEMP CC[N@H+]1CCC[C@H]1CNS(=O)(=O)N1CC[NH2+]CC1 ZINC000020247720 171101190 /nfs/dbraw/zinc/10/11/90/171101190.db2.gz BWVDEGIOFWCLCI-NSHDSACASA-N 2 1 276.406 -0.790 10 0 CBAEMP C[C@@H](CN1CCC[N@@H+](CCCC[NH3+])CC1)C(N)=O ZINC000037227025 173047024 /nfs/dbraw/zinc/04/70/24/173047024.db2.gz WSWDNGLYPGGTQG-LBPRGKRZSA-N 2 1 256.394 -0.146 10 0 CBAEMP C[C@@H](C[N@@H+]1CCCN(CCCC[NH3+])CC1)C(N)=O ZINC000037227025 173047027 /nfs/dbraw/zinc/04/70/27/173047027.db2.gz WSWDNGLYPGGTQG-LBPRGKRZSA-N 2 1 256.394 -0.146 10 0 CBAEMP C[C@@H](C[N@H+]1CCCN(CCCC[NH3+])CC1)C(N)=O ZINC000037227025 173047028 /nfs/dbraw/zinc/04/70/28/173047028.db2.gz WSWDNGLYPGGTQG-LBPRGKRZSA-N 2 1 256.394 -0.146 10 0 CBAEMP COC(=O)C[C@@H](C)[N@@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000038031367 174026474 /nfs/dbraw/zinc/02/64/74/174026474.db2.gz YXYSGJHUURNNPW-SNVBAGLBSA-N 2 1 257.334 -0.698 10 0 CBAEMP CCN(CCC[NH2+]C[C@H](O)C[NH+](C)C)S(C)(=O)=O ZINC000038035660 174033839 /nfs/dbraw/zinc/03/38/39/174033839.db2.gz GLLYAPINOVQXSQ-NSHDSACASA-N 2 1 281.422 -0.830 10 0 CBAEMP C[C@@H]1CN[C@@H](C(=O)N(C)C[C@@H]2CC[N@@H+](C)C2)C[NH2+]1 ZINC000071190537 176067118 /nfs/dbraw/zinc/06/71/18/176067118.db2.gz AOGQQLZRFZVQDN-IJLUTSLNSA-N 2 1 254.378 -0.654 10 0 CBAEMP CC[N@H+]1CCC[C@@H](NC(=O)c2cn(CC[NH3+])nn2)C1 ZINC000089700136 544436125 /nfs/dbraw/zinc/43/61/25/544436125.db2.gz GVBKKFHUNTYHLP-SNVBAGLBSA-N 2 1 266.349 -0.549 10 0 CBAEMP CNC(=O)C[NH+]1CCC(NC(=O)[C@H]2CCC[C@H]2C[NH3+])CC1 ZINC000089452338 544437067 /nfs/dbraw/zinc/43/70/67/544437067.db2.gz RQFJPFGCONMUHJ-AAEUAGOBSA-N 2 1 296.415 -0.312 10 0 CBAEMP C[C@@H]1C[N@H+]2CCC[C@H]2CN1C(=O)c1cn(CC[NH3+])nn1 ZINC000251886684 544514933 /nfs/dbraw/zinc/51/49/33/544514933.db2.gz VFINDTHJECZJJH-MNOVXSKESA-N 2 1 278.360 -0.455 10 0 CBAEMP C([C@@H]1CCC2(C[NH2+]C2)O1)[N@H+]1CC[C@@H](N2CCOCC2)C1 ZINC000662260031 419566356 /nfs/dbraw/zinc/56/63/56/419566356.db2.gz GMXQROCSKXTELL-KGLIPLIRSA-N 2 1 281.400 -0.086 10 0 CBAEMP O=C(N[C@@H]1CC[N@@H+]2CCC[C@H]2C1)[C@@H]1COCC[NH2+]1 ZINC000132870521 419500846 /nfs/dbraw/zinc/50/08/46/419500846.db2.gz UGCLLHILYUHOQK-WOPDTQHZSA-N 2 1 253.346 -0.282 10 0 CBAEMP O=C(N[C@@H]1CC[N@H+]2CCC[C@H]2C1)[C@@H]1COCC[NH2+]1 ZINC000132870521 419500855 /nfs/dbraw/zinc/50/08/55/419500855.db2.gz UGCLLHILYUHOQK-WOPDTQHZSA-N 2 1 253.346 -0.282 10 0 CBAEMP C[C@@H]1C[NH2+]C[C@H]1C(=O)NC[C@@H]1C[N@H+]2CCN1CCC2 ZINC000394374147 544579801 /nfs/dbraw/zinc/57/98/01/544579801.db2.gz RRMVOKGKPZJSSH-JHJVBQTASA-N 2 1 266.389 -0.652 10 0 CBAEMP C[NH+](C)C[C@H]1CN(C(=O)[C@@H]2C[N@H+](C)CCO2)CCO1 ZINC000245471718 419590298 /nfs/dbraw/zinc/59/02/98/419590298.db2.gz YASBISAOQNZILA-RYUDHWBXSA-N 2 1 271.361 -0.894 10 0 CBAEMP C[NH+](C)C[C@H]1CN(C(=O)[C@@H]2C[N@@H+](C)CCO2)CCO1 ZINC000245471718 419590304 /nfs/dbraw/zinc/59/03/04/419590304.db2.gz YASBISAOQNZILA-RYUDHWBXSA-N 2 1 271.361 -0.894 10 0 CBAEMP COCCN(C)C[C@H](O)C[N@H+]1C[C@@H](C)C[C@H](O)C1 ZINC000401740180 544585197 /nfs/dbraw/zinc/58/51/97/544585197.db2.gz KFGSLYFAHOHFHG-AVGNSLFASA-N 2 1 260.378 -0.372 10 0 CBAEMP COCC[N@H+](C)C[C@H](O)CN1C[C@@H](C)C[C@H](O)C1 ZINC000401740180 544585201 /nfs/dbraw/zinc/58/52/01/544585201.db2.gz KFGSLYFAHOHFHG-AVGNSLFASA-N 2 1 260.378 -0.372 10 0 CBAEMP COCC[N@@H+](C)C[C@H](O)CN1C[C@@H](C)C[C@H](O)C1 ZINC000401740180 544585204 /nfs/dbraw/zinc/58/52/04/544585204.db2.gz KFGSLYFAHOHFHG-AVGNSLFASA-N 2 1 260.378 -0.372 10 0 CBAEMP COC[C@]1(C(=O)NCC[NH+]2CCSCC2)CCC[NH2+]1 ZINC000649296426 419864619 /nfs/dbraw/zinc/86/46/19/419864619.db2.gz DUWJUWOUCNZKNQ-ZDUSSCGKSA-N 2 1 287.429 -0.080 10 0 CBAEMP C[N@H+]1CCC[C@@H](CNC(=O)[C@H]2C[NH2+]CCOC2)C1 ZINC000649310438 419873035 /nfs/dbraw/zinc/87/30/35/419873035.db2.gz GRDJNYGDWDDOIL-RYUDHWBXSA-N 2 1 255.362 -0.320 10 0 CBAEMP C[N@H+]1CCC[C@H](CNC(=O)[C@@H]2C[NH2+]CCOC2)C1 ZINC000649310439 419873703 /nfs/dbraw/zinc/87/37/03/419873703.db2.gz GRDJNYGDWDDOIL-VXGBXAGGSA-N 2 1 255.362 -0.320 10 0 CBAEMP O=C([C@@H]1C[NH2+]CCOC1)N1CC[N@H+]2CCCC[C@H]2C1 ZINC000649311537 419874722 /nfs/dbraw/zinc/87/47/22/419874722.db2.gz YHEHVYOSCYSNKW-OLZOCXBDSA-N 2 1 267.373 -0.081 10 0 CBAEMP CC[N@@H+](CCNC(=O)[C@H]1C[NH2+]CCOC1)C1CC1 ZINC000649318383 419877075 /nfs/dbraw/zinc/87/70/75/419877075.db2.gz FBBOAXSJOHZSEV-NSHDSACASA-N 2 1 255.362 -0.177 10 0 CBAEMP C[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)[C@@H]1C[NH2+]CCOC1 ZINC000649335140 419896791 /nfs/dbraw/zinc/89/67/91/419896791.db2.gz HFKNXWUNWFHBNZ-JHJVBQTASA-N 2 1 267.373 -0.083 10 0 CBAEMP COC[C@@]1(C(=O)NC[C@@H]2C[N@@H+](C)CCN2C)CCC[NH2+]1 ZINC000649352667 419904448 /nfs/dbraw/zinc/90/44/48/419904448.db2.gz CNYAHPXVRWIXKS-TZMCWYRMSA-N 2 1 284.404 -0.883 10 0 CBAEMP CC[NH+](CC)[C@H]1CCN(C(=O)[C@H]([NH3+])CC(N)=O)C1 ZINC000062972626 276120458 /nfs/dbraw/zinc/12/04/58/276120458.db2.gz NRROXLSZSJUFOR-VHSXEESVSA-N 2 1 256.350 -0.868 10 0 CBAEMP C[NH+](C)C[C@H]1COC[C@@H]1N1CC[NH+](CCO)CC1 ZINC000725273927 545083882 /nfs/dbraw/zinc/08/38/82/545083882.db2.gz VNJMHVHUYQNWDT-STQMWFEESA-N 2 1 257.378 -0.827 10 0 CBAEMP C[C@@H]1C[N@H+](C)CCN1C(=O)[C@H]1C[NH2+]C[C@@H]1c1cnn(C)c1 ZINC000262266127 288069626 /nfs/dbraw/zinc/06/96/26/288069626.db2.gz MOIIZNKUQMSIFY-BNOWGMLFSA-N 2 1 291.399 -0.114 10 0 CBAEMP C[C@@H]1C[N@@H+](C)CCN1C(=O)[C@H]1C[NH2+]C[C@@H]1c1cnn(C)c1 ZINC000262266127 288069629 /nfs/dbraw/zinc/06/96/29/288069629.db2.gz MOIIZNKUQMSIFY-BNOWGMLFSA-N 2 1 291.399 -0.114 10 0 CBAEMP C[C@H](CNC(=O)[C@H]1[NH2+]CCO[C@@H]1C)[N@H+](C)C1CC1 ZINC000262084437 279344059 /nfs/dbraw/zinc/34/40/59/279344059.db2.gz CPHHNVSPOACWGB-FOGDFJRCSA-N 2 1 255.362 -0.038 10 0 CBAEMP C[C@H](CNC(=O)[C@H]1[NH2+]CCO[C@@H]1C)[N@@H+](C)C1CC1 ZINC000262084437 279344061 /nfs/dbraw/zinc/34/40/61/279344061.db2.gz CPHHNVSPOACWGB-FOGDFJRCSA-N 2 1 255.362 -0.038 10 0 CBAEMP C[C@H]1OCC[NH2+][C@@H]1C(=O)N1CCC[C@H]([NH+](C)C)C1 ZINC000262264862 280057707 /nfs/dbraw/zinc/05/77/07/280057707.db2.gz MMMRSPSLLRFGBN-WOPDTQHZSA-N 2 1 255.362 -0.084 10 0 CBAEMP C[NH+](C)C1(CNC(=O)[C@@H]([NH3+])CC(N)=O)CCCCC1 ZINC000040803546 282039123 /nfs/dbraw/zinc/03/91/23/282039123.db2.gz NHYRFSGHOGVNRM-JTQLQIEISA-N 2 1 270.377 -0.430 10 0 CBAEMP CO[C@H]1C[NH2+][C@@H](C(=O)NCCn2cc[nH+]c2C)C1 ZINC000380712461 336019451 /nfs/dbraw/zinc/01/94/51/336019451.db2.gz FHVGLKJXYWUXJP-GHMZBOCLSA-N 2 1 252.318 -0.315 10 0 CBAEMP CC(C)[NH2+]CCS(=O)(=O)N1CCC[N@H+](C)CC1 ZINC000049631681 519722147 /nfs/dbraw/zinc/72/21/47/519722147.db2.gz FUFZRMZMZLFGMC-UHFFFAOYSA-N 2 1 263.407 -0.048 10 0 CBAEMP CC(C)[NH2+]CCS(=O)(=O)N1CCC[N@@H+](C)CC1 ZINC000049631681 519722148 /nfs/dbraw/zinc/72/21/48/519722148.db2.gz FUFZRMZMZLFGMC-UHFFFAOYSA-N 2 1 263.407 -0.048 10 0 CBAEMP CC(C)C[NH+]1CCN(CC[NH2+]CCS(C)(=O)=O)CC1 ZINC000055076073 519726042 /nfs/dbraw/zinc/72/60/42/519726042.db2.gz BVGPLLWDPYWKHF-UHFFFAOYSA-N 2 1 291.461 -0.106 10 0 CBAEMP CC[NH2+]C[C@H](C)C(=O)NC1CC[NH+](CC(N)=O)CC1 ZINC000061233445 519961988 /nfs/dbraw/zinc/96/19/88/519961988.db2.gz FDNOTDVQVQBKOU-JTQLQIEISA-N 2 1 270.377 -0.702 10 0 CBAEMP CC[N@H+]1CCC[C@@H]1CNC(=O)CN1CCC[NH2+]CC1 ZINC000061269108 521634455 /nfs/dbraw/zinc/63/44/55/521634455.db2.gz DCGTUEGRJRFRQH-CYBMUJFWSA-N 2 1 268.405 -0.118 10 0 CBAEMP CC[N@H+]1CCC[C@H](NC(=O)CN2CCC[NH2+]CC2)C1 ZINC000061273462 521643656 /nfs/dbraw/zinc/64/36/56/521643656.db2.gz RZVBWYYPRBKTMZ-ZDUSSCGKSA-N 2 1 268.405 -0.118 10 0 CBAEMP COCC[C@@H]([NH3+])C(=O)N1CCC[N@@H+](CCOC)CC1 ZINC000052809125 521819061 /nfs/dbraw/zinc/81/90/61/521819061.db2.gz YMTIKVKCIGMREQ-GFCCVEGCSA-N 2 1 273.377 -0.469 10 0 CBAEMP C[N@@H+]1CCCN(S(=O)(=O)CC2CC[NH2+]CC2)CC1 ZINC000049631683 523810629 /nfs/dbraw/zinc/81/06/29/523810629.db2.gz GXLDSZJPLQAXLR-UHFFFAOYSA-N 2 1 275.418 -0.047 10 0 CBAEMP C[N@H+]1CCCN(S(=O)(=O)CC2CC[NH2+]CC2)CC1 ZINC000049631683 523810631 /nfs/dbraw/zinc/81/06/31/523810631.db2.gz GXLDSZJPLQAXLR-UHFFFAOYSA-N 2 1 275.418 -0.047 10 0 CBAEMP CCN(CCC[NH+](CC)CC)C(=O)[C@@H]([NH3+])CC(N)=O ZINC000230712438 582129591 /nfs/dbraw/zinc/12/95/91/582129591.db2.gz USLSNSIMJHUTQC-NSHDSACASA-N 2 1 272.393 -0.231 10 0 CBAEMP C[NH+](C)CCOc1ccc(NC(=O)[C@H]([NH3+])CC(N)=O)cc1 ZINC000037766078 656004150 /nfs/dbraw/zinc/00/41/50/656004150.db2.gz CJJVJDZOSPQJGP-GFCCVEGCSA-N 2 1 294.355 -0.232 10 0 CBAEMP CC(C)[C@H]([NH3+])C(=O)NCC(=O)N1C[C@@H]2CCC[N@H+]2C[C@H]1C ZINC000251839062 656122476 /nfs/dbraw/zinc/12/24/76/656122476.db2.gz QHMRDHDQHHAVJW-DYEKYZERSA-N 2 1 296.415 -0.219 10 0 CBAEMP C[NH2+]C[C@H]1CCCN(C(=O)[C@H]2[NH2+]CCO[C@@H]2C)C1 ZINC000261911028 656127373 /nfs/dbraw/zinc/12/73/73/656127373.db2.gz IYHHOBZCQALINQ-UTUOFQBUSA-N 2 1 255.362 -0.179 10 0 CBAEMP O=C(NC[C@@H]1C[N@H+]2CCC[C@@H]2CO1)[C@@H]1C[NH2+]CCOC1 ZINC000700478190 656176166 /nfs/dbraw/zinc/17/61/66/656176166.db2.gz KAEVKRRSYWLLLV-JHJVBQTASA-N 2 1 283.372 -0.798 10 0 CBAEMP C[C@@H]1C[N@H+]2CCCC[C@H]2CN1C(=O)[C@@H](N)C[NH+](C)C ZINC000702419694 656180940 /nfs/dbraw/zinc/18/09/40/656180940.db2.gz WJNGITGBYSKNGT-AGIUHOORSA-N 2 1 268.405 -0.040 10 0 CBAEMP COCC[N@@H+](C)C[C@H](O)CN1C[C@H](C)[C@H](C[NH3+])C1 ZINC000708853237 656194765 /nfs/dbraw/zinc/19/47/65/656194765.db2.gz QKQPGCYZVKIOMP-XQQFMLRXSA-N 2 1 259.394 -0.548 10 0 CBAEMP COCCN(C)C[C@H](O)C[N@@H+]1C[C@H](C)[C@H](C[NH3+])C1 ZINC000708853237 656194767 /nfs/dbraw/zinc/19/47/67/656194767.db2.gz QKQPGCYZVKIOMP-XQQFMLRXSA-N 2 1 259.394 -0.548 10 0 CBAEMP COCCN(C)C[C@H](O)C[N@H+]1C[C@H](C)[C@H](C[NH3+])C1 ZINC000708853237 656194769 /nfs/dbraw/zinc/19/47/69/656194769.db2.gz QKQPGCYZVKIOMP-XQQFMLRXSA-N 2 1 259.394 -0.548 10 0 CBAEMP COC[C@H](C)OC[C@H](O)C[N@H+]1C[C@H](C)[C@H](C[NH3+])C1 ZINC000708852662 656194929 /nfs/dbraw/zinc/19/49/29/656194929.db2.gz LRUFLFYXMKNFLH-WUHRBBMRSA-N 2 1 260.378 -0.075 10 0 CBAEMP C[C@@H]1C[N@H+](CCN2CCCS2(=O)=O)C[C@@H]1C[NH3+] ZINC000708875259 656195171 /nfs/dbraw/zinc/19/51/71/656195171.db2.gz AGOFEWMAZVGAGW-MNOVXSKESA-N 2 1 261.391 -0.452 10 0 CBAEMP C[C@@H]1C[N@@H+](CCN2CCCS2(=O)=O)C[C@@H]1C[NH3+] ZINC000708875259 656195173 /nfs/dbraw/zinc/19/51/73/656195173.db2.gz AGOFEWMAZVGAGW-MNOVXSKESA-N 2 1 261.391 -0.452 10 0 CBAEMP CC[N@H+]1CCC[C@H](NC(=O)[C@@]2(COC)C[NH2+]CCO2)C1 ZINC000710783632 656201279 /nfs/dbraw/zinc/20/12/79/656201279.db2.gz NJXFEWMROVUDIW-JSGCOSHPSA-N 2 1 285.388 -0.408 10 0 CBAEMP