smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[N+]12CCN(CC1)CC2)NC(=O)NC1CC1 ZINC000025200479 717113381 /nfs/dbraw/zinc/11/33/81/717113381.db2.gz CUIQDLAPONLVIB-UHFFFAOYSA-O 1 0 253.326 -0.879 10 30 CBEERO C[C@](C#N)(NC(=O)C[N+]12CCN(CC1)CC2)C1CC1 ZINC000029220448 717116740 /nfs/dbraw/zinc/11/67/40/717116740.db2.gz GAMFVGPAKCKKGZ-CQSZACIVSA-O 1 0 263.365 -0.059 10 30 CBEERO N#Cc1ccnc(S(=O)(=O)N[C@H]2CC[NH2+]C2)c1 ZINC000095073280 351767722 /nfs/dbraw/zinc/76/77/22/351767722.db2.gz CXLBPVKHTOQUEY-VIFPVBQESA-N 1 0 252.299 -0.407 10 30 CBEERO CO[C@H]1C[NH2+][C@@H](C(=O)N2CCN(CCC#N)CC2)C1 ZINC000134825390 351909989 /nfs/dbraw/zinc/90/99/89/351909989.db2.gz GNWWHPGJKPPIBX-VXGBXAGGSA-N 1 0 266.345 -0.579 10 30 CBEERO N#Cc1cncc(N2CCN([C@H]3CC[NH2+]C3)CC2)n1 ZINC000401476458 353802361 /nfs/dbraw/zinc/80/23/61/353802361.db2.gz MAVWPLXDODDYGL-LBPRGKRZSA-N 1 0 258.329 -0.168 10 30 CBEERO CN(CC(=O)N1CC[NH2+]CC1)c1cncc(C#N)n1 ZINC000401490110 353802717 /nfs/dbraw/zinc/80/27/17/353802717.db2.gz XMFLEHTYQOXWJQ-UHFFFAOYSA-N 1 0 260.301 -0.784 10 30 CBEERO N#Cc1cncc(N2CCC[C@H](C(=O)NCC[NH3+])C2)n1 ZINC000401459642 353802732 /nfs/dbraw/zinc/80/27/32/353802732.db2.gz FXTYUDKAPHBNAN-JTQLQIEISA-N 1 0 274.328 -0.360 10 30 CBEERO C#CCNC(=O)[C@H](C)[NH2+][C@@H]1CCc2nc(CC)nn2C1 ZINC000105873285 220202303 /nfs/dbraw/zinc/20/23/03/220202303.db2.gz CHUSXOPFTFVQJE-WDEREUQCSA-N 1 0 275.356 -0.117 10 30 CBEERO C=CCNC(=O)CN1CCN(C(=O)[C@@H]2C[NH2+]C[C@H]2C)CC1 ZINC000111268400 220203717 /nfs/dbraw/zinc/20/37/17/220203717.db2.gz WNALMIFFNYUNNK-CHWSQXEVSA-N 1 0 294.399 -0.712 10 30 CBEERO C[NH+]=C(NCC(=O)NC(C)C)NC1CCOCC1 ZINC000131526918 220211090 /nfs/dbraw/zinc/21/10/90/220211090.db2.gz UABDZAKEQHZFOX-UHFFFAOYSA-N 1 0 256.350 -0.145 10 30 CBEERO CC[C@@H](C)NC(=[NH2+])NCC1CN(S(=O)(=O)CC)C1 ZINC000190085744 220231311 /nfs/dbraw/zinc/23/13/11/220231311.db2.gz KQGAWHKXXAQZAD-SECBINFHSA-N 1 0 276.406 -0.029 10 30 CBEERO CCS(=O)(=O)N1CC(CNC(=[NH2+])NC(C)(C)C)C1 ZINC000190088226 220231743 /nfs/dbraw/zinc/23/17/43/220231743.db2.gz HXCHXVSKJLPZCB-UHFFFAOYSA-N 1 0 276.406 -0.029 10 30 CBEERO [NH2+]=C(NC[C@H]1CS(=O)(=O)CCO1)N1CCCCCC1 ZINC000261859246 220246462 /nfs/dbraw/zinc/24/64/62/220246462.db2.gz AFJQPDWIOSFUCV-NSHDSACASA-N 1 0 289.401 -0.009 10 30 CBEERO C[NH+]=C(NC[C@H](O)C(F)(F)F)N1CCO[C@@H](COC)C1 ZINC000261915841 220246509 /nfs/dbraw/zinc/24/65/09/220246509.db2.gz JXKQDWSMNDZXPI-BDAKNGLRSA-N 1 0 299.293 -0.168 10 30 CBEERO C[NH+]=C(NC[C@@H]1CCOC1)N1CCO[C@H](COC)C1 ZINC000262002238 220247986 /nfs/dbraw/zinc/24/79/86/220247986.db2.gz UEAIWZRYMLTEAW-RYUDHWBXSA-N 1 0 271.361 -0.055 10 30 CBEERO [NH2+]=C(NCCN1CCN(C(=O)C2CCC2)CC1)NC1CC1 ZINC000262118417 220247995 /nfs/dbraw/zinc/24/79/95/220247995.db2.gz JDOSBOYRUWPILS-UHFFFAOYSA-N 1 0 293.415 -0.003 10 30 CBEERO C=CCN(C(=O)C1C[NH2+]C1)[C@@H]1CCS(=O)(=O)C1 ZINC000262171950 220248427 /nfs/dbraw/zinc/24/84/27/220248427.db2.gz CPKNSEAYIHQGGF-SNVBAGLBSA-N 1 0 258.343 -0.593 10 30 CBEERO C[NH+]=C(NCC(=O)N(C)C)N[C@@H]1CCC[C@H]1C#N ZINC000262303894 220250178 /nfs/dbraw/zinc/25/01/78/220250178.db2.gz OHJWJAWZVJLHET-VHSXEESVSA-N 1 0 251.334 -0.068 10 30 CBEERO Cc1nnc2n1C[C@@H](CNC(=[NH2+])N1CCOCC1)CC2 ZINC000262531472 220252256 /nfs/dbraw/zinc/25/22/56/220252256.db2.gz NTIBQMBRXIUVOJ-LLVKDONJSA-N 1 0 278.360 -0.204 10 30 CBEERO C[C@@H]1CN(C(=[NH2+])NC[C@H](O)C(F)(F)F)CCO1 ZINC000262495734 220252304 /nfs/dbraw/zinc/25/23/04/220252304.db2.gz WKOFYEYBVSHUMC-RQJHMYQMSA-N 1 0 255.240 -0.055 10 30 CBEERO CC[C@H](C)NC(=[NH2+])NC[C@H]1CS(=O)(=O)CCO1 ZINC000262644460 220254993 /nfs/dbraw/zinc/25/49/93/220254993.db2.gz IQUMIAKBJYDXHQ-IUCAKERBSA-N 1 0 263.363 -0.497 10 30 CBEERO CC(C)(C)NC(=[NH2+])NC[C@H]1CS(=O)(=O)CCO1 ZINC000262660389 220255575 /nfs/dbraw/zinc/25/55/75/220255575.db2.gz MVDLDJJCNPWNJL-QMMMGPOBSA-N 1 0 263.363 -0.497 10 30 CBEERO C[C@H]1CCCN(C(=[NH2+])NC[C@H]2CS(=O)(=O)CCO2)C1 ZINC000262667183 220255494 /nfs/dbraw/zinc/25/54/94/220255494.db2.gz PHIZGDVAUSTZGN-QWRGUYRKSA-N 1 0 289.401 -0.153 10 30 CBEERO Cn1cnc(CCNC(=[NH2+])NC[C@H]2CCCO2)n1 ZINC000262812105 220257375 /nfs/dbraw/zinc/25/73/75/220257375.db2.gz URUNMXBZIPFTIP-SECBINFHSA-N 1 0 252.322 -0.559 10 30 CBEERO C[NH+]=C(NCCNC(=O)C(C)(C)C)N[C@H]1CCC(=O)NC1 ZINC000262795290 220258297 /nfs/dbraw/zinc/25/82/97/220258297.db2.gz PMBOXZNOTCHJEG-JTQLQIEISA-N 1 0 297.403 -0.408 10 30 CBEERO CN1CCN(C(=O)N[C@@H]2CCCC[NH2+]C2)C[C@@H]1C#N ZINC000333882291 220384932 /nfs/dbraw/zinc/38/49/32/220384932.db2.gz WLAMBINSFDEICQ-NEPJUHHUSA-N 1 0 265.361 -0.022 10 30 CBEERO C=CCNC(=O)[C@@H](C)[NH2+]C[C@H]1CCS(=O)(=O)C1 ZINC000038084223 174094391 /nfs/dbraw/zinc/09/43/91/174094391.db2.gz YGOPUXPMYFMGDH-NXEZZACHSA-N 1 0 260.359 -0.299 10 30 CBEERO N#CCCNC(=O)C[NH2+]C1CCC(C(N)=O)CC1 ZINC000038091987 174105870 /nfs/dbraw/zinc/10/58/70/174105870.db2.gz DGAPFFYLMIZWHV-UHFFFAOYSA-N 1 0 252.318 -0.350 10 30 CBEERO N#CCN(Cc1ccccc1)C(=O)CNC(=O)C[NH3+] ZINC000038101628 174117605 /nfs/dbraw/zinc/11/76/05/174117605.db2.gz PXYOTBNHOFJIIM-UHFFFAOYSA-N 1 0 260.297 -0.386 10 30 CBEERO C#CCNC(=O)[C@H](C)[N@@H+]1CC[C@H](N2CCOCC2)C1 ZINC000173941078 275384109 /nfs/dbraw/zinc/38/41/09/275384109.db2.gz HNZRBOXUYJCVMA-STQMWFEESA-N 1 0 265.357 -0.469 10 30 CBEERO C[NH+]=C(NCC(=O)N(C)C)N1CC[C@H](N2CCOCC2)C1 ZINC000262343381 275404849 /nfs/dbraw/zinc/40/48/49/275404849.db2.gz XNGXJWIUGJDMDB-LBPRGKRZSA-N 1 0 297.403 -0.944 10 30 CBEERO C[NH+]=C(NC[C@@H]1COCCO1)N1CCO[C@@H](COC)C1 ZINC000261751406 275407495 /nfs/dbraw/zinc/40/74/95/275407495.db2.gz CELKBASRXZHSQJ-VXGBXAGGSA-N 1 0 287.360 -0.676 10 30 CBEERO CCNC(=[NH2+])NCCN1C(=O)NC2(CCCC2)C1=O ZINC000262474237 276355900 /nfs/dbraw/zinc/35/59/00/276355900.db2.gz HFVLSDAAGLLDDK-UHFFFAOYSA-N 1 0 267.333 -0.225 10 30 CBEERO C[C@@H](C#N)S(=O)(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725258756 545083568 /nfs/dbraw/zinc/08/35/68/545083568.db2.gz ZEZFLOWBKSIKPW-ZETCQYMHSA-N 1 0 255.303 -0.319 10 30 CBEERO COC(=O)C1=C(C(=O)OC)[N+](=C2C=CC=C2)NN1 ZINC000575105246 330858055 /nfs/dbraw/zinc/85/80/55/330858055.db2.gz OEDHTWZRYLROSF-UHFFFAOYSA-O 1 0 250.234 -0.854 10 30 CBEERO C#CCNC(=O)[C@@H](C)[NH2+][C@@H](C)CN1CCOCC1 ZINC000049505096 518281932 /nfs/dbraw/zinc/28/19/32/518281932.db2.gz NOPFPQYOAVTGLI-NWDGAFQWSA-N 1 0 253.346 -0.565 10 30 CBEERO N#CCNC(=O)C(=O)N[C@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000049570135 526471307 /nfs/dbraw/zinc/47/13/07/526471307.db2.gz KNYUSQSJEFUWOX-UWVGGRQHSA-N 1 0 250.302 -0.631 10 30 CBEERO C=CCNC(=O)NC(=O)C[N@@H+]1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000227748531 656109129 /nfs/dbraw/zinc/10/91/29/656109129.db2.gz CDSXZUNGXBWEMR-VHSXEESVSA-N 1 0 283.328 -0.261 10 30 CBEERO C[NH+]=C(NCC(=O)N(C)C)N[C@H]1CCCn2nc(C)nc21 ZINC000262311272 656131066 /nfs/dbraw/zinc/13/10/66/656131066.db2.gz PVNBXPMIZCKBOX-JTQLQIEISA-N 1 0 293.375 -0.325 10 30 CBEERO CC(C)NC(=O)NC(=O)[C@@H](C)[N+]12CCN(CC1)CC2 ZINC000015454203 717111570 /nfs/dbraw/zinc/11/15/70/717111570.db2.gz NCALTLYJXFWUPN-LLVKDONJSA-O 1 0 269.369 -0.245 10 30 CBEERO N#Cc1ccccc1OC[C@H](O)C[NH2+]CCNC(N)=O ZINC000028264601 351370717 /nfs/dbraw/zinc/37/07/17/351370717.db2.gz WFVSAHKXHUCKET-LLVKDONJSA-N 1 0 278.312 -0.444 10 30 CBEERO C[NH+]1CCC(O)(C#CC2(O)CC[NH+](C)CC2)CC1 ZINC000169343471 351996030 /nfs/dbraw/zinc/99/60/30/351996030.db2.gz ICYRZOYCJKPWDJ-UHFFFAOYSA-N 1 0 252.358 -0.097 10 30 CBEERO C[NH+](C)C[C@H]1C[C@@H](O)CN1C(=O)C#CBr ZINC000306250039 352752340 /nfs/dbraw/zinc/75/23/40/352752340.db2.gz XIOLJKVCOAEWCW-RKDXNWHRSA-N 1 0 275.146 -0.134 10 30 CBEERO O=C(C#CBr)NCC[NH+]1CCC(O)CC1 ZINC000306479269 352753067 /nfs/dbraw/zinc/75/30/67/352753067.db2.gz HXLVZIORLKOPRL-UHFFFAOYSA-N 1 0 275.146 -0.085 10 30 CBEERO N#CCCN1CCN(C(=O)[C@@H]2C[NH2+]CCOC2)CC1 ZINC000602605028 355664680 /nfs/dbraw/zinc/66/46/80/355664680.db2.gz RKFRLEIYDHOLIK-GFCCVEGCSA-N 1 0 266.345 -0.720 10 30 CBEERO C#CCNC(=O)[C@@H](C)N1CCN(CCOC)[C@H](C)C1 ZINC000247026903 372886687 /nfs/dbraw/zinc/88/66/87/372886687.db2.gz CYRZLBKHQUKNIB-CHWSQXEVSA-N 1 0 267.373 -0.223 10 30 CBEERO C#CCNC(=O)[C@H](C)N1CC[N@H+](C[C@H](C)O)[C@@H](CC)C1 ZINC000247197719 372886945 /nfs/dbraw/zinc/88/69/45/372886945.db2.gz OTIOXOMAOGTPDQ-IHRRRGAJSA-N 1 0 281.400 -0.099 10 30 CBEERO C=CCNC(=O)CN1CCN(C(=O)[C@@H]2CCC[C@H]2[NH3+])CC1 ZINC000085367531 220199134 /nfs/dbraw/zinc/19/91/34/220199134.db2.gz TYAOXFNZGXSFCY-CHWSQXEVSA-N 1 0 294.399 -0.440 10 30 CBEERO CCS(=O)(=O)N1CC(CNC(=[NH2+])NC2CC2)C1 ZINC000190085691 220231678 /nfs/dbraw/zinc/23/16/78/220231678.db2.gz NFXDWOYKEWQOIX-UHFFFAOYSA-N 1 0 260.363 -0.665 10 30 CBEERO C[NH+]=C(NCCC(=O)OC)N1CCC[C@@]2(CNC(=O)C2)C1 ZINC000261677542 220244142 /nfs/dbraw/zinc/24/41/42/220244142.db2.gz CUBZZPXPLRPEOL-CQSZACIVSA-N 1 0 296.371 -0.273 10 30 CBEERO CN(C)C(=[NH+]CCNC(=O)c1cnccn1)N(C)C ZINC000261987916 220246898 /nfs/dbraw/zinc/24/68/98/220246898.db2.gz KTDXOTSWYVWOFU-UHFFFAOYSA-N 1 0 264.333 -0.314 10 30 CBEERO C[C@@H]1CN(C(=[NH2+])NC[C@@H]2CCCC(=O)N2)CCO1 ZINC000262437882 220250765 /nfs/dbraw/zinc/25/07/65/220250765.db2.gz GUIALUAYCSXTGO-ZJUUUORDSA-N 1 0 254.334 -0.310 10 30 CBEERO C[C@@H]1CN(C(=[NH2+])NC[C@H]2CCCC(=O)N2)CCO1 ZINC000262437877 220251411 /nfs/dbraw/zinc/25/14/11/220251411.db2.gz GUIALUAYCSXTGO-NXEZZACHSA-N 1 0 254.334 -0.310 10 30 CBEERO C[C@H]1CN(C(=[NH2+])NCCNC(=O)c2cnccn2)CCO1 ZINC000262489952 220252459 /nfs/dbraw/zinc/25/24/59/220252459.db2.gz UNUPCNOGFASWMV-JTQLQIEISA-N 1 0 292.343 -0.758 10 30 CBEERO [NH2+]=C(NC[C@@H]1CS(=O)(=O)CCO1)NC1CCCC1 ZINC000262630216 220252509 /nfs/dbraw/zinc/25/25/09/220252509.db2.gz FMMCCWVVFOOMIJ-SNVBAGLBSA-N 1 0 275.374 -0.353 10 30 CBEERO C[NH+]=C(NCCN1CCOCC1)NC[C@@H]1CCC[C@H]1O ZINC000262548331 220253042 /nfs/dbraw/zinc/25/30/42/220253042.db2.gz WLHSILVJZVLFKL-QWHCGFSZSA-N 1 0 284.404 -0.355 10 30 CBEERO C#CCNC(=[NH+]CC)N1CC[C@H](N2CCOCC2)C1 ZINC000262497508 220253339 /nfs/dbraw/zinc/25/33/39/220253339.db2.gz WXMFXWQPOJNWGR-ZDUSSCGKSA-N 1 0 264.373 -0.008 10 30 CBEERO CC[C@H](C)NC(=[NH2+])NC[C@@H]1CS(=O)(=O)CCO1 ZINC000262644455 220254624 /nfs/dbraw/zinc/25/46/24/220254624.db2.gz IQUMIAKBJYDXHQ-DTWKUNHWSA-N 1 0 263.363 -0.497 10 30 CBEERO CC1CCN(C(=[NH2+])NC[C@H]2CS(=O)(=O)CCO2)CC1 ZINC000262660883 220254716 /nfs/dbraw/zinc/25/47/16/220254716.db2.gz MXGQATNJACXPAP-NSHDSACASA-N 1 0 289.401 -0.153 10 30 CBEERO C[C@H]1C[NH+]=C(NC[C@H]2CCn3ncc(C(N)=O)c3C2)N1 ZINC000262660231 220255693 /nfs/dbraw/zinc/25/56/93/220255693.db2.gz MRQXVEXRLUIFFP-IUCAKERBSA-N 1 0 276.344 -0.518 10 30 CBEERO CCN(CC)S(=O)(=O)CCNC1=[NH+]C[C@@H](C)N1 ZINC000262662374 220255791 /nfs/dbraw/zinc/25/57/91/220255791.db2.gz NGJPCEXZTBIRTM-SECBINFHSA-N 1 0 262.379 -0.405 10 30 CBEERO C[C@@H]1CN(C(=[NH2+])NC[C@H]2CC[C@@H](CO)O2)CCO1 ZINC000262660698 220256219 /nfs/dbraw/zinc/25/62/19/220256219.db2.gz XMRBEPLPBLLPRQ-MXWKQRLJSA-N 1 0 257.334 -0.438 10 30 CBEERO [NH2+]=C(NCc1nnc2ccccn21)N1CCOCC1 ZINC000263263185 220261208 /nfs/dbraw/zinc/26/12/08/220261208.db2.gz UFEMDPJYFKXHFX-UHFFFAOYSA-N 1 0 260.301 -0.124 10 30 CBEERO COc1ccnc(CNC(=[NH2+])N2CCOCC2)n1 ZINC000263097116 220260180 /nfs/dbraw/zinc/26/01/80/220260180.db2.gz VVOZMIQNNRYOGC-UHFFFAOYSA-N 1 0 251.290 -0.368 10 30 CBEERO C[NH+]=C(NCCN1CCCS1(=O)=O)N[C@@H]1C[C@@H]1C ZINC000262846418 220257119 /nfs/dbraw/zinc/25/71/19/220257119.db2.gz VTSWFTSFTATTJD-VHSXEESVSA-N 1 0 274.390 -0.405 10 30 CBEERO C[NH+]=C(NC[C@@H]1CCOC1)NC[C@@H]1CN(C)CCO1 ZINC000262829496 220257640 /nfs/dbraw/zinc/25/76/40/220257640.db2.gz RERIHMICJNSREY-NWDGAFQWSA-N 1 0 270.377 -0.482 10 30 CBEERO Cn1cnc(CCNC(=[NH2+])NC[C@@H]2CCCO2)n1 ZINC000262812107 220257791 /nfs/dbraw/zinc/25/77/91/220257791.db2.gz URUNMXBZIPFTIP-VIFPVBQESA-N 1 0 252.322 -0.559 10 30 CBEERO C[C@@H]1CN(C(=[NH2+])NC[C@@H]2CCN(C)C(=O)C2)CCO1 ZINC000263043428 220261510 /nfs/dbraw/zinc/26/15/10/220261510.db2.gz JIJMJMWXNAVCCK-GHMZBOCLSA-N 1 0 268.361 -0.110 10 30 CBEERO C=CCN(CC=C)C(=O)C[N@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000286300204 220298791 /nfs/dbraw/zinc/29/87/91/220298791.db2.gz UOKZONFQYRMJLI-AWEZNQCLSA-N 1 0 281.356 -0.501 10 30 CBEERO C=CCN(CC=C)C(=O)C[N@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000286300208 220299863 /nfs/dbraw/zinc/29/98/63/220299863.db2.gz UOKZONFQYRMJLI-CQSZACIVSA-N 1 0 281.356 -0.501 10 30 CBEERO CO[C@H]1C[C@@H](C(=O)NC2CN(C(C)=O)C2)[N@H+](C)C1 ZINC000329013725 220332176 /nfs/dbraw/zinc/33/21/76/220332176.db2.gz JERAWBLKFNQALA-QWRGUYRKSA-N 1 0 255.318 -0.107 10 30 CBEERO COc1ccc(C(=O)NCC(N)=O)cc1C#CC[NH3+] ZINC000038074487 174084697 /nfs/dbraw/zinc/08/46/97/174084697.db2.gz RWTSKTXJTLJRLD-UHFFFAOYSA-N 1 0 261.281 -0.780 10 30 CBEERO C#CCNC(=O)[C@@H](C)[NH2+]C[C@H]1CCS(=O)(=O)C1 ZINC000038084069 174093736 /nfs/dbraw/zinc/09/37/36/174093736.db2.gz AUWRJUJYJWEELW-NXEZZACHSA-N 1 0 258.343 -0.851 10 30 CBEERO CS(=O)(=O)CC[C@@H]([NH3+])C(=O)N(CCC#N)C1CC1 ZINC000038099517 174114222 /nfs/dbraw/zinc/11/42/22/174114222.db2.gz BCPMAIFRDHRVFT-SNVBAGLBSA-N 1 0 273.358 -0.347 10 30 CBEERO CN(C[C@@H]1CC[N@H+](C)C1)c1nccnc1/C(N)=N/O ZINC000071189247 176064466 /nfs/dbraw/zinc/06/44/66/176064466.db2.gz MUCMRLYBWBATPC-SECBINFHSA-N 1 0 264.333 -0.041 10 30 CBEERO COCCN(CCC#N)C(=O)CN1CCC[NH2+]CC1 ZINC000071230909 176091973 /nfs/dbraw/zinc/09/19/73/176091973.db2.gz KKTPUXOBNPLYRM-UHFFFAOYSA-N 1 0 268.361 -0.330 10 30 CBEERO C[C@@H]1C[NH2+]CCN1C[C@@]1(C#N)C[C@H]1S(C)(=O)=O ZINC000725263772 545083785 /nfs/dbraw/zinc/08/37/85/545083785.db2.gz GVSKTXPDBYFTEX-MXWKQRLJSA-N 1 0 257.359 -0.393 10 30 CBEERO C[NH+]=C(NCCN1CCC1)N1CCC[C@]2(CNC(=O)C2)C1 ZINC000261825839 277750084 /nfs/dbraw/zinc/75/00/84/277750084.db2.gz VAQXQUNMJDTKFT-HNNXBMFYSA-N 1 0 293.415 -0.130 10 30 CBEERO C=CCNC(=O)NC(=O)CN1CC[C@@H]2OCC[NH2+][C@H]2C1 ZINC000404124043 326915018 /nfs/dbraw/zinc/91/50/18/326915018.db2.gz MMGMFDFQMYSOBN-QWRGUYRKSA-N 1 0 282.344 -0.939 10 30 CBEERO Cc1cc(NCC(=O)N2CC[NH2+]CC2)c(C#N)cn1 ZINC000399030447 329447786 /nfs/dbraw/zinc/44/77/86/329447786.db2.gz LOMIJROADZWGSM-UHFFFAOYSA-N 1 0 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519335356 /nfs/dbraw/zinc/33/53/56/519335356.db2.gz FBVDTQRISKUYJF-SNVBAGLBSA-N 1 0 254.334 -0.281 10 30 CBEERO [NH3+]CC#Cc1ccccc1S(=O)(=O)N1CC[C@H](O)C1 ZINC000061713662 527154663 /nfs/dbraw/zinc/15/46/63/527154663.db2.gz YCFGFHMGOZHBBL-LBPRGKRZSA-N 1 0 280.349 -0.248 10 30 CBEERO C=CCNC(=O)NC(=O)C[N@H+]1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000094996250 656062038 /nfs/dbraw/zinc/06/20/38/656062038.db2.gz CDSXZUNGXBWEMR-ZJUUUORDSA-N 1 0 283.328 -0.261 10 30 CBEERO C#CCOCCC(=O)N1CC[N@@H+](C[C@@H](C)O)[C@H](C)C1 ZINC000153620061 656072035 /nfs/dbraw/zinc/07/20/35/656072035.db2.gz QNNZETKUXCLECY-CHWSQXEVSA-N 1 0 268.357 -0.060 10 30 CBEERO C=CCN(CC(=O)OCC)C(=O)[C@@H]1C[NH2+]CCOC1 ZINC000707276829 656189324 /nfs/dbraw/zinc/18/93/24/656189324.db2.gz MUEHKGBHDXKSSQ-LLVKDONJSA-N 1 0 270.329 -0.200 10 30 CBEERO C=CCN(CC(=O)OCC)C(=O)[C@H]1C[NH2+]CCOC1 ZINC000707276830 656189365 /nfs/dbraw/zinc/18/93/65/656189365.db2.gz MUEHKGBHDXKSSQ-NSHDSACASA-N 1 0 270.329 -0.200 10 30 CBEERO 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C[C@H](CNC(=[NH2+])N1CCO[C@@H](C)C1)N1CCOCC1 ZINC000262470946 220251931 /nfs/dbraw/zinc/25/19/31/220251931.db2.gz OUYFINIBDVWFAK-NEPJUHHUSA-N 1 0 270.377 -0.258 10 30 CBEERO C[NH+]=C(NCCN1CCOCC1)NC[C@@H]1CCC[C@@H]1O ZINC000262548332 220253435 /nfs/dbraw/zinc/25/34/35/220253435.db2.gz WLHSILVJZVLFKL-STQMWFEESA-N 1 0 284.404 -0.355 10 30 CBEERO C[C@H]1CN(C(=[NH2+])NC[C@H](O)C(F)(F)F)CCO1 ZINC000262495731 220253508 /nfs/dbraw/zinc/25/35/08/220253508.db2.gz WKOFYEYBVSHUMC-BQBZGAKWSA-N 1 0 255.240 -0.055 10 30 CBEERO CCS(=O)(=O)N1CC(CNC2=[NH+]C[C@@H](C)N2)C1 ZINC000262638537 220254511 /nfs/dbraw/zinc/25/45/11/220254511.db2.gz HFAHDSNOOXMHHU-MRVPVSSYSA-N 1 0 260.363 -0.795 10 30 CBEERO [NH2+]=C(NCC1CCC1)NC[C@H]1CS(=O)(=O)CCO1 ZINC000262647374 220255288 /nfs/dbraw/zinc/25/52/88/220255288.db2.gz JLRAINQUGMZXQZ-JTQLQIEISA-N 1 0 275.374 -0.496 10 30 CBEERO C[NH+]=C(NCC1(O)CCCC1)N[C@H]1CCC(=O)NC1 ZINC000262797759 220257660 /nfs/dbraw/zinc/25/76/60/220257660.db2.gz QAPNIOAMFNTYRT-JTQLQIEISA-N 1 0 268.361 -0.265 10 30 CBEERO CC[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N[C@@H]1CCC(=O)NC1 ZINC000262786777 220258378 /nfs/dbraw/zinc/25/83/78/220258378.db2.gz MQXDBNYVFFIRQM-TUAOUCFPSA-N 1 0 282.388 -0.019 10 30 CBEERO CCN(CC)C(=[NH2+])NCC1CN(S(=O)(=O)CC)C1 ZINC000262842418 220258465 /nfs/dbraw/zinc/25/84/65/220258465.db2.gz UWHCAEXTJNJOCQ-UHFFFAOYSA-N 1 0 276.406 -0.076 10 30 CBEERO C#CCNC(=O)CNc1cc(-n2cccn2)nc(N)[nH+]1 ZINC000302758133 220325590 /nfs/dbraw/zinc/32/55/90/220325590.db2.gz WLKLRYHSDYXKPL-UHFFFAOYSA-N 1 0 271.284 -0.594 10 30 CBEERO CCN(C[C@@H](C)C#N)C(=O)[C@@H]([NH3+])CCS(C)(=O)=O ZINC000037821049 173773437 /nfs/dbraw/zinc/77/34/37/173773437.db2.gz AASAPHZVWIZJFA-UWVGGRQHSA-N 1 0 275.374 -0.243 10 30 CBEERO C=CCNC(=O)[C@H](C)[NH2+]C[C@@H]1CCS(=O)(=O)C1 ZINC000038084220 174094459 /nfs/dbraw/zinc/09/44/59/174094459.db2.gz YGOPUXPMYFMGDH-UWVGGRQHSA-N 1 0 260.359 -0.299 10 30 CBEERO C[C@@H]1CC[NH2+]C[C@H]1NC(=O)N1CCN(C)[C@H](C#N)C1 ZINC000333822359 287627997 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C[NH+]=C(NCC(=O)N(C)C)N[C@@H]1CCCn2nc(C)nc21 ZINC000262311273 656130693 /nfs/dbraw/zinc/13/06/93/656130693.db2.gz PVNBXPMIZCKBOX-SNVBAGLBSA-N 1 0 293.375 -0.325 10 30 CBEERO O=C(C[N+]12CCN(CC1)CC2)NC(=O)NC1CCCC1 ZINC000007613036 717105231 /nfs/dbraw/zinc/10/52/31/717105231.db2.gz IKPOIEPTMWPFBI-UHFFFAOYSA-O 1 0 281.380 -0.099 10 30 CBEERO CC(C)CNC(=O)NC(=O)C[N+]12CCN(CC1)CC2 ZINC000007613090 717105248 /nfs/dbraw/zinc/10/52/48/717105248.db2.gz OTMHIQVBDYDLTF-UHFFFAOYSA-O 1 0 269.369 -0.386 10 30 CBEERO O=C(C[n+]1ccccc1)N[C@H]1CCS(=O)(=O)C1 ZINC000039287099 351413030 /nfs/dbraw/zinc/41/30/30/351413030.db2.gz MCFCBNJVMGHDOZ-JTQLQIEISA-O 1 0 255.319 -0.723 10 30 CBEERO CNC(=S)N/N=C1/C2CN3CC1(C)C[N@H+](C2)CC3 ZINC000103616406 351787715 /nfs/dbraw/zinc/78/77/15/351787715.db2.gz LMMIYAJYNSMGTD-UVTDQMKNSA-N 1 0 267.402 -0.296 10 30 CBEERO CN1CCO[C@@H](CNS(=O)(=O)c2ccc(C#N)nc2)C1 ZINC000166112456 351986875 /nfs/dbraw/zinc/98/68/75/351986875.db2.gz FMZFERZYDHLWPV-NSHDSACASA-N 1 0 296.352 -0.438 10 30 CBEERO C=CCNC(=O)C[N@H+]1C[C@@H](C)[C@H](N2CCOCC2)C1 ZINC000246455430 352333321 /nfs/dbraw/zinc/33/33/21/352333321.db2.gz MZAPRANIBHJJDX-CHWSQXEVSA-N 1 0 267.373 -0.059 10 30 CBEERO C[C@H]1CN(S(=O)(=O)c2cccnc2C#N)C[C@H]1[NH3+] ZINC000300142646 352732720 /nfs/dbraw/zinc/73/27/20/352732720.db2.gz VPQMKPWCWBVBQM-DTWKUNHWSA-N 1 0 266.326 -0.079 10 30 CBEERO C=CCNC(=O)CNC(=O)[C@]12CCC[C@H]1C[NH2+]C2 ZINC000634770528 357135002 /nfs/dbraw/zinc/13/50/02/357135002.db2.gz ODJKJEWCMZKDMV-GWCFXTLKSA-N 1 0 251.330 -0.206 10 30 CBEERO C#CCNC(=O)[C@@H](C)[NH2+][C@@H]1CCc2nc(CC)nn2C1 ZINC000105873289 220202257 /nfs/dbraw/zinc/20/22/57/220202257.db2.gz CHUSXOPFTFVQJE-GHMZBOCLSA-N 1 0 275.356 -0.117 10 30 CBEERO C[NH+](C)C[C@H]1CN(S(=O)(=O)CCCC#N)CCO1 ZINC000116900783 220205247 /nfs/dbraw/zinc/20/52/47/220205247.db2.gz WWVDGMSWBONNAI-NSHDSACASA-N 1 0 275.374 -0.118 10 30 CBEERO C[C@H](C(=O)N(C)CCC#N)[N@@H+]1C[C@@H](O)C[C@@H]1CO ZINC000249291390 220240140 /nfs/dbraw/zinc/24/01/40/220240140.db2.gz KXXLMDOEWFVDBY-MXWKQRLJSA-N 1 0 255.318 -0.826 10 30 CBEERO C[NH+]=C(NCCn1cc(C)cn1)NCC(=O)N(C)C ZINC000262270955 220249984 /nfs/dbraw/zinc/24/99/84/220249984.db2.gz GUMNVZOYUXTXIP-UHFFFAOYSA-N 1 0 266.349 -0.555 10 30 CBEERO C[C@H]1CCCN(C(=[NH2+])NC[C@@H]2CS(=O)(=O)CCO2)C1 ZINC000262667185 220255385 /nfs/dbraw/zinc/25/53/85/220255385.db2.gz PHIZGDVAUSTZGN-WDEREUQCSA-N 1 0 289.401 -0.153 10 30 CBEERO C[C@H]1CN(C(=[NH2+])NC[C@H]2CN(C3CC3)CCO2)CCO1 ZINC000262711487 220255447 /nfs/dbraw/zinc/25/54/47/220255447.db2.gz PRZUWGHBFXKMGY-AAEUAGOBSA-N 1 0 282.388 -0.115 10 30 CBEERO [NH2+]=C(NC[C@H]1CC[C@@H](CO)O1)N1CCSCC1 ZINC000262650739 220256118 /nfs/dbraw/zinc/25/61/18/220256118.db2.gz QYGGRNTVIVBYDS-ZJUUUORDSA-N 1 0 259.375 -0.110 10 30 CBEERO C[C@@H]1CN(C(=[NH2+])NC[C@@H]2CN(C3CC3)CCO2)CCO1 ZINC000262711488 220255714 /nfs/dbraw/zinc/25/57/14/220255714.db2.gz PRZUWGHBFXKMGY-DGCLKSJQSA-N 1 0 282.388 -0.115 10 30 CBEERO C[NH+]=C(NCc1cccn1C)N[C@@H]1CCC(=O)NC1 ZINC000262756836 220255837 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N#Cc1ccc(S(=O)(=O)N2CCO[C@@H]3C[NH2+]C[C@@H]32)s1 ZINC000575196521 335079531 /nfs/dbraw/zinc/07/95/31/335079531.db2.gz OEJXUNOPCAAAEA-VHSXEESVSA-N 1 0 299.377 -0.019 10 30 CBEERO C=CCNC(=O)NC(=O)C[NH2+][C@@H](C(=O)NC)C(C)C ZINC000183668592 419512504 /nfs/dbraw/zinc/51/25/04/419512504.db2.gz UVPGTGOAIHQMJA-SNVBAGLBSA-N 1 0 270.333 -0.642 10 30 CBEERO C#CCNC(=O)[C@@H](C)[N@@H+]1CC[C@H](N2CCOCC2)C1 ZINC000173941090 275383671 /nfs/dbraw/zinc/38/36/71/275383671.db2.gz HNZRBOXUYJCVMA-OLZOCXBDSA-N 1 0 265.357 -0.469 10 30 CBEERO C#CCNC(=O)[C@@H](C)[N@@H+]1CC[C@@H](N2CCOCC2)C1 ZINC000246898141 275383758 /nfs/dbraw/zinc/38/37/58/275383758.db2.gz HNZRBOXUYJCVMA-CHWSQXEVSA-N 1 0 265.357 -0.469 10 30 CBEERO CC[N@H+](C)[C@@H]1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C1 ZINC000302773244 276077529 /nfs/dbraw/zinc/07/75/29/276077529.db2.gz NRRLQOIOUKKHAI-SNVBAGLBSA-N 1 0 291.355 -0.514 10 30 CBEERO C[C@H](C#N)S(=O)(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725258755 545083379 /nfs/dbraw/zinc/08/33/79/545083379.db2.gz ZEZFLOWBKSIKPW-SSDOTTSWSA-N 1 0 255.303 -0.319 10 30 CBEERO C[C@@H]1[NH2+]CCC[C@H]1NC(=O)N1CCN(C)[C@H](C#N)C1 ZINC000333830479 278049558 /nfs/dbraw/zinc/04/95/58/278049558.db2.gz MMOZFXWIYAYICI-QJPTWQEYSA-N 1 0 265.361 -0.024 10 30 CBEERO C[NH+]=C(NCc1cn([C@@H]2COC[C@H]2OC)nn1)NC1CC1 ZINC000262360798 289789311 /nfs/dbraw/zinc/78/93/11/289789311.db2.gz IRPMAFWHYASFBD-VXGBXAGGSA-N 1 0 294.359 -0.308 10 30 CBEERO C=CCNC(=O)CN1CCN(C(=O)[C@H]2CC[C@@H]([NH3+])C2)CC1 ZINC000091545017 327102641 /nfs/dbraw/zinc/10/26/41/327102641.db2.gz PKAVDGUWKSVFHM-QWHCGFSZSA-N 1 0 294.399 -0.440 10 30 CBEERO C#CCNC(=O)[C@H](C)N1CCO[C@H](C[NH+](C)C)C1 ZINC000105927280 329535678 /nfs/dbraw/zinc/53/56/78/329535678.db2.gz LLEULTHMRZKKDL-NWDGAFQWSA-N 1 0 253.346 -0.613 10 30 CBEERO C#CCNC(=O)[C@@H](C)N1CC[NH+](C[C@@H](O)CC)CC1 ZINC000174087430 332990865 /nfs/dbraw/zinc/99/08/65/332990865.db2.gz FPXNDSRPVKWIRF-OLZOCXBDSA-N 1 0 267.373 -0.487 10 30 CBEERO C#CCN(C(=O)[C@H]1CCC[NH2+]C1)[C@H]1CCS(=O)(=O)C1 ZINC000037825681 517301290 /nfs/dbraw/zinc/30/12/90/517301290.db2.gz ILAHFEHEUSYCNE-RYUDHWBXSA-N 1 0 284.381 -0.365 10 30 CBEERO C=CCN(CC=C)S(=O)(=O)CCN1CC[NH2+]CC1 ZINC000049631709 518771583 /nfs/dbraw/zinc/77/15/83/518771583.db2.gz OXKNDGKQDCMAHU-UHFFFAOYSA-N 1 0 273.402 -0.105 10 30 CBEERO CCCCNC(=O)NC(=O)C[N+]12CCN(CC1)CC2 ZINC000015454075 717111170 /nfs/dbraw/zinc/11/11/70/717111170.db2.gz AHVAAJGQQMKAOG-UHFFFAOYSA-O 1 0 269.369 -0.242 10 30 CBEERO C[C@H]1CN(C(=O)C[N+]23CCN(CC2)CC3)C[C@H](C)O1 ZINC000073680352 717134822 /nfs/dbraw/zinc/13/48/22/717134822.db2.gz NTNCHZZUGWYDBW-STQMWFEESA-N 1 0 268.381 -0.232 10 30 CBEERO N#Cc1ccnc(S(=O)(=O)NC[C@H]2CCC[NH2+]2)c1 ZINC000095073330 351767521 /nfs/dbraw/zinc/76/75/21/351767521.db2.gz XTLAZONVEJRIIY-SNVBAGLBSA-N 1 0 266.326 -0.016 10 30 CBEERO C[NH+]=C(NC[C@@H]1CN(C)CCO1)N1CCN(C(C)=O)CC1 ZINC000263237805 352439665 /nfs/dbraw/zinc/43/96/65/352439665.db2.gz KEMHOOBNWKUYTB-CYBMUJFWSA-N 1 0 297.403 -0.944 10 30 CBEERO C[NH2+][C@H](C)CNS(=O)(=O)c1cncc(C#N)c1 ZINC000310447912 352760420 /nfs/dbraw/zinc/76/04/20/352760420.db2.gz ROWVJURADIUURF-MRVPVSSYSA-N 1 0 254.315 -0.161 10 30 CBEERO N#Cc1cncc(S(=O)(=O)NC[C@@H]2CC[NH2+]C2)c1 ZINC000310909537 352763225 /nfs/dbraw/zinc/76/32/25/352763225.db2.gz QLUQUVGLMYWYGY-SECBINFHSA-N 1 0 266.326 -0.159 10 30 CBEERO C=CCNC(=O)NC(=O)C[N@@H+]1C[C@@H](C)C[C@H](O)C1 ZINC000401748324 353803616 /nfs/dbraw/zinc/80/36/16/353803616.db2.gz OVBJFKJJHOWFHI-UWVGGRQHSA-N 1 0 255.318 -0.299 10 30 CBEERO C=CCNC(=O)[C@H](C)N1CC[C@H]2OCC[NH2+][C@@H]2C1 ZINC000403986295 353804985 /nfs/dbraw/zinc/80/49/85/353804985.db2.gz HMLQQHWUUSMLAE-QJPTWQEYSA-N 1 0 253.346 -0.260 10 30 CBEERO N#Cc1ccc(OCC(=O)NC[C@@H]2C[NH2+]C[C@H]2O)cc1 ZINC000593906920 355227263 /nfs/dbraw/zinc/22/72/63/355227263.db2.gz FVGUDESLUCJNAL-WCQYABFASA-N 1 0 275.308 -0.366 10 30 CBEERO N#CCCN1CCN(C(=O)[C@H]2C[C@H](F)C[NH2+]2)CC1 ZINC000601851783 355618898 /nfs/dbraw/zinc/61/88/98/355618898.db2.gz SHKJLIKPOPLNQN-WDEREUQCSA-N 1 0 254.309 -0.256 10 30 CBEERO [NH2+]=C(NC[C@H]1CCCO1)NC[C@H]1CCCC(=O)N1 ZINC000262758081 283261338 /nfs/dbraw/zinc/26/13/38/283261338.db2.gz KLITVULUPHNEFY-NXEZZACHSA-N 1 0 254.334 -0.262 10 30 CBEERO C#CCNC(=O)[C@H](C)N1CC[N@H+](C[C@H](C)O)[C@H](CC)C1 ZINC000247197739 372886853 /nfs/dbraw/zinc/88/68/53/372886853.db2.gz OTIOXOMAOGTPDQ-MELADBBJSA-N 1 0 281.400 -0.099 10 30 CBEERO C[NH+]=C(NCc1cn(CC(=O)OC)nn1)N1CCCC1 ZINC000136539119 220212605 /nfs/dbraw/zinc/21/26/05/220212605.db2.gz JCDVETVZWUEKQC-UHFFFAOYSA-N 1 0 280.332 -0.378 10 30 CBEERO COC(=O)Cn1cc(CNC(=[NH2+])N2CCC[C@@H](C)C2)nn1 ZINC000136863867 220211102 /nfs/dbraw/zinc/21/11/02/220211102.db2.gz ZMDHVEFUYBDGAT-SNVBAGLBSA-N 1 0 294.359 -0.002 10 30 CBEERO CCNC(NCC1CN(S(=O)(=O)CC)C1)=[NH+]CC ZINC000190085919 220230756 /nfs/dbraw/zinc/23/07/56/220230756.db2.gz GHFHQPTVZYLPEU-UHFFFAOYSA-N 1 0 276.406 -0.157 10 30 CBEERO C=CCNC(=O)NC(=O)CN1CC[N@@H+]2CCC[C@H]2C1 ZINC000247209583 220238811 /nfs/dbraw/zinc/23/88/11/220238811.db2.gz POJHLVBEXBEOIP-NSHDSACASA-N 1 0 266.345 -0.222 10 30 CBEERO CCNC(NC[C@@H]1CS(=O)(=O)CCO1)=[NH+]CC ZINC000261859501 220246535 /nfs/dbraw/zinc/24/65/35/220246535.db2.gz AKSCCKMTVYIQEL-SECBINFHSA-N 1 0 263.363 -0.625 10 30 CBEERO C=CCNC(=O)NC(=O)CN1C[C@@H]2CC[C@H]([NH3+])[C@@H]2C1 ZINC000261587825 220244273 /nfs/dbraw/zinc/24/42/73/220244273.db2.gz JRXLSCHMJKVINU-AXFHLTTASA-N 1 0 266.345 -0.333 10 30 CBEERO C=CCNC(=O)NC(=O)CN1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 ZINC000261587826 220244793 /nfs/dbraw/zinc/24/47/93/220244793.db2.gz JRXLSCHMJKVINU-DCAQKATOSA-N 1 0 266.345 -0.333 10 30 CBEERO CCNC(NC[C@H]1CS(=O)(=O)CCO1)=[NH+]CC ZINC000261859503 220245192 /nfs/dbraw/zinc/24/51/92/220245192.db2.gz AKSCCKMTVYIQEL-VIFPVBQESA-N 1 0 263.363 -0.625 10 30 CBEERO [NH2+]=C(NCCN1CCN(c2ncccn2)CC1)NC1CC1 ZINC000261872593 220245901 /nfs/dbraw/zinc/24/59/01/220245901.db2.gz PCVFBZRVDRSZPE-UHFFFAOYSA-N 1 0 289.387 -0.335 10 30 CBEERO C[NH+]=C(NCCNC(=O)c1cnccn1)NC1CC1 ZINC000262069778 220248279 /nfs/dbraw/zinc/24/82/79/220248279.db2.gz BZUNTAGHQROCRR-UHFFFAOYSA-N 1 0 262.317 -0.466 10 30 CBEERO CO[C@@H]1COC[C@H]1n1cc(CNC(=[NH2+])NC(C)C)nn1 ZINC000262265866 220250295 /nfs/dbraw/zinc/25/02/95/220250295.db2.gz FWALUMZXGIFASE-GHMZBOCLSA-N 1 0 282.348 -0.323 10 30 CBEERO C=CC[NH+]=C(NCC(=O)N(C)C)N[C@H]1CCC(=O)NC1 ZINC000262338085 220250309 /nfs/dbraw/zinc/25/03/09/220250309.db2.gz WMVJIXFGFHNVCT-JTQLQIEISA-N 1 0 281.360 -0.926 10 30 CBEERO C[C@H]1CN(C(=[NH2+])NC[C@H]2CCCC(=O)N2)CCO1 ZINC000262437880 220251138 /nfs/dbraw/zinc/25/11/38/220251138.db2.gz GUIALUAYCSXTGO-VHSXEESVSA-N 1 0 254.334 -0.310 10 30 CBEERO C[NH+]=C(NC[C@@H]1CN(C)CCO1)N1CC[C@@H](COC)C1 ZINC000262455660 220251642 /nfs/dbraw/zinc/25/16/42/220251642.db2.gz LAHUNWFFFQMANX-CHWSQXEVSA-N 1 0 284.404 -0.139 10 30 CBEERO C[C@H]1CN(C(=[NH2+])NCC(=O)NC(C)(C)C)CCO1 ZINC000262493002 220253610 /nfs/dbraw/zinc/25/36/10/220253610.db2.gz VMKSKJPJRODMHH-VIFPVBQESA-N 1 0 256.350 -0.064 10 30 CBEERO C=CCNC(=O)CNC(=O)C1(CCOC)CC[NH2+]CC1 ZINC000643779620 374416400 /nfs/dbraw/zinc/41/64/00/374416400.db2.gz LJOPIPUMRBGXGM-UHFFFAOYSA-N 1 0 283.372 -0.189 10 30 CBEERO CC[C@@H](C)NC(=[NH2+])NC[C@@H]1CS(=O)(=O)CCO1 ZINC000262644465 220254689 /nfs/dbraw/zinc/25/46/89/220254689.db2.gz IQUMIAKBJYDXHQ-RKDXNWHRSA-N 1 0 263.363 -0.497 10 30 CBEERO C=C(C)CNC(=[NH2+])NC[C@H]1CS(=O)(=O)CCO1 ZINC000262663309 220255181 /nfs/dbraw/zinc/25/51/81/220255181.db2.gz NPNGWGXVMGMRRO-VIFPVBQESA-N 1 0 261.347 -0.720 10 30 CBEERO C[C@H]1CN(C(=[NH2+])NC[C@@H]2CN(C3CC3)CCO2)CCO1 ZINC000262711491 220255271 /nfs/dbraw/zinc/25/52/71/220255271.db2.gz PRZUWGHBFXKMGY-WCQYABFASA-N 1 0 282.388 -0.115 10 30 CBEERO CC(C)CNC(=[NH2+])NC[C@H]1CS(=O)(=O)CCO1 ZINC000262666226 220255948 /nfs/dbraw/zinc/25/59/48/220255948.db2.gz OWEKAZSEOCMZNK-VIFPVBQESA-N 1 0 263.363 -0.640 10 30 CBEERO C#CCNC(NC[C@@H](C)N1CCOCC1)=[NH+]CC ZINC000263237846 220261005 /nfs/dbraw/zinc/26/10/05/220261005.db2.gz KEOWKHCBDHBUNG-GFCCVEGCSA-N 1 0 252.362 -0.105 10 30 CBEERO C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N[C@@H]1CCC(=O)N(C)C1 ZINC000262825318 220257029 /nfs/dbraw/zinc/25/70/29/220257029.db2.gz ZOOUIAFZSUEEJY-TUAOUCFPSA-N 1 0 282.388 -0.067 10 30 CBEERO C[NH+]=C(NC[C@H](O)C(F)(F)F)N[C@@H]1CCC(=O)NC1 ZINC000262765940 220257198 /nfs/dbraw/zinc/25/71/98/220257198.db2.gz GAVBDNWMMDREGI-RQJHMYQMSA-N 1 0 282.266 -0.647 10 30 CBEERO CCS(=O)(=O)NCCNC(N[C@@H]1C[C@@H]1C)=[NH+]C ZINC000262805754 220258488 /nfs/dbraw/zinc/25/84/88/220258488.db2.gz NIHWTLPNCBINGB-DTWKUNHWSA-N 1 0 262.379 -0.501 10 30 CBEERO CN(C(=O)C[n+]1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000039287118 256870758 /nfs/dbraw/zinc/87/07/58/256870758.db2.gz QBGIORKIKGOVMT-LLVKDONJSA-N 1 0 269.346 -0.380 10 30 CBEERO C=CCNC(=O)NC(=O)CN1CCO[C@H](C[NH+](C)C)C1 ZINC000105926993 261319842 /nfs/dbraw/zinc/31/98/42/261319842.db2.gz HNCUJKACRIXHDU-LLVKDONJSA-N 1 0 284.360 -0.739 10 30 CBEERO C#CCNC(=O)[C@H](C)[N@H+]1C[C@H](N2CCOCC2)[C@@H](C)C1 ZINC000177237485 275383900 /nfs/dbraw/zinc/38/39/00/275383900.db2.gz LQJMFBHSFKRORA-IHRRRGAJSA-N 1 0 279.384 -0.223 10 30 CBEERO C#CCNC(=O)[C@H](C)[N@@H+]1CC[C@@H](N2CCOCC2)C1 ZINC000246898163 275384162 /nfs/dbraw/zinc/38/41/62/275384162.db2.gz HNZRBOXUYJCVMA-QWHCGFSZSA-N 1 0 265.357 -0.469 10 30 CBEERO C[NH+]=C(NCCO)N1CCC[C@@]2(CNC(=O)C2)C1 ZINC000261677501 276842142 /nfs/dbraw/zinc/84/21/42/276842142.db2.gz CTZQRAONNGLTCN-GFCCVEGCSA-N 1 0 254.334 -0.844 10 30 CBEERO C[NH+]=C(NCCNC(C)=O)N1CCC[C@]2(CNC(=O)C2)C1 ZINC000261745804 277750827 /nfs/dbraw/zinc/75/08/27/277750827.db2.gz LGAJCSUPYKWVKX-AWEZNQCLSA-N 1 0 295.387 -0.700 10 30 CBEERO C=CCNC(=O)CN1CCN(C(=O)C[C@@H]2CC[NH2+]C2)CC1 ZINC000089744161 327031406 /nfs/dbraw/zinc/03/14/06/327031406.db2.gz RWYLASHURMRXFR-ZDUSSCGKSA-N 1 0 294.399 -0.568 10 30 CBEERO CO[C@H]1C[C@@H](CO)[N@H+](CCC(=O)N(C)CCC#N)C1 ZINC000344711304 335263600 /nfs/dbraw/zinc/26/36/00/335263600.db2.gz DDIRMFAFPIJASU-RYUDHWBXSA-N 1 0 269.345 -0.170 10 30 CBEERO N#CCNC(=O)C(=O)N[C@@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000049570136 526471524 /nfs/dbraw/zinc/47/15/24/526471524.db2.gz KNYUSQSJEFUWOX-ZJUUUORDSA-N 1 0 250.302 -0.631 10 30 CBEERO C=CCNC(=O)NC(=O)C[N@@H+]1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000094996251 656061759 /nfs/dbraw/zinc/06/17/59/656061759.db2.gz CDSXZUNGXBWEMR-UWVGGRQHSA-N 1 0 283.328 -0.261 10 30 CBEERO C[NH+]=C(NCC1(O)CCC1)N[C@H]1CCc2ncnn2C1 ZINC000262769398 656133353 /nfs/dbraw/zinc/13/33/53/656133353.db2.gz HJQDVOMPTVAFKF-JTQLQIEISA-N 1 0 278.360 -0.327 10 30 CBEERO C[C@@H]1CN(C(=O)C[N+]23CCN(CC2)CC3)CCO1 ZINC000073868803 717134801 /nfs/dbraw/zinc/13/48/01/717134801.db2.gz RGXVFOSMARCSLT-GFCCVEGCSA-N 1 0 254.354 -0.620 10 30 CBEERO O=C(C[n+]1ccccc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000039287098 351412250 /nfs/dbraw/zinc/41/22/50/351412250.db2.gz MCFCBNJVMGHDOZ-SNVBAGLBSA-O 1 0 255.319 -0.723 10 30 CBEERO CN(CC(=O)N1CC[NH2+]CC1)c1cccc(C#N)n1 ZINC000081596661 351708570 /nfs/dbraw/zinc/70/85/70/351708570.db2.gz ACICMCYOAWZMCQ-UHFFFAOYSA-N 1 0 259.313 -0.179 10 30 CBEERO N#Cc1cccnc1S(=O)(=O)NC[C@@H]1CCC[NH2+]1 ZINC000095073327 351767750 /nfs/dbraw/zinc/76/77/50/351767750.db2.gz JRNZJMQRPHYPEV-JTQLQIEISA-N 1 0 266.326 -0.016 10 30 CBEERO N#Cc1cccnc1S(=O)(=O)N[C@@H]1CCC[NH2+]C1 ZINC000095073292 351767843 /nfs/dbraw/zinc/76/78/43/351767843.db2.gz SKEZQCOOJUBJGI-SNVBAGLBSA-N 1 0 266.326 -0.016 10 30 CBEERO C#CCNC(=O)[C@H](C)N1CC[NH+](C[C@H](O)CC)CC1 ZINC000174087419 352044304 /nfs/dbraw/zinc/04/43/04/352044304.db2.gz FPXNDSRPVKWIRF-QWHCGFSZSA-N 1 0 267.373 -0.487 10 30 CBEERO C[C@H]1CN(S(=O)(=O)c2cccnc2C#N)C[C@@H]1[NH3+] ZINC000235683513 352287848 /nfs/dbraw/zinc/28/78/48/352287848.db2.gz VPQMKPWCWBVBQM-IUCAKERBSA-N 1 0 266.326 -0.079 10 30 CBEERO C[NH+](C)C[C@@H]1C[C@H](O)CN1C(=O)C#CBr ZINC000306250038 352752373 /nfs/dbraw/zinc/75/23/73/352752373.db2.gz XIOLJKVCOAEWCW-IUCAKERBSA-N 1 0 275.146 -0.134 10 30 CBEERO C=C[C@](C)(O)CC(=O)N1C[C@H]2OCCN(C)[C@@H]2C1 ZINC000356942455 353600898 /nfs/dbraw/zinc/60/08/98/353600898.db2.gz YCXQQXNRYQEKQG-WZRBSPASSA-N 1 0 254.330 -0.145 10 30 CBEERO C=CCNC(=O)[C@H](C)N1CC[C@@H]2OCC[NH2+][C@@H]2C1 ZINC000403986301 353804992 /nfs/dbraw/zinc/80/49/92/353804992.db2.gz HMLQQHWUUSMLAE-TUAOUCFPSA-N 1 0 253.346 -0.260 10 30 CBEERO C=CCNC(=O)NC(=O)CN1CC[C@H]2OCC[NH2+][C@@H]2C1 ZINC000404124030 353805769 /nfs/dbraw/zinc/80/57/69/353805769.db2.gz MMGMFDFQMYSOBN-GHMZBOCLSA-N 1 0 282.344 -0.939 10 30 CBEERO C=CCN(CC=C)C(=O)CN1CCO[C@@H]2C[NH2+]C[C@@H]21 ZINC000420407172 354128313 /nfs/dbraw/zinc/12/83/13/354128313.db2.gz UAVWXUCONNGBSK-QWHCGFSZSA-N 1 0 265.357 -0.140 10 30 CBEERO C=CCNC(=O)CN1CCN(C(=O)[C@@H]2CCC[C@@H]2[NH3+])CC1 ZINC000085367528 220199122 /nfs/dbraw/zinc/19/91/22/220199122.db2.gz TYAOXFNZGXSFCY-OLZOCXBDSA-N 1 0 294.399 -0.440 10 30 CBEERO C[NH+](C)C[C@@H]1CN(S(=O)(=O)CCCC#N)CCO1 ZINC000116900781 220205480 /nfs/dbraw/zinc/20/54/80/220205480.db2.gz WWVDGMSWBONNAI-LLVKDONJSA-N 1 0 275.374 -0.118 10 30 CBEERO CCS(=O)(=O)N1CC(CNC(=[NH2+])NCC(C)C)C1 ZINC000190088085 220231052 /nfs/dbraw/zinc/23/10/52/220231052.db2.gz MFYQOYFNAAEGCR-UHFFFAOYSA-N 1 0 276.406 -0.172 10 30 CBEERO C#CCNC(=O)[C@H](C)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000247148440 220239084 /nfs/dbraw/zinc/23/90/84/220239084.db2.gz LLEULTHMRZKKDL-RYUDHWBXSA-N 1 0 253.346 -0.613 10 30 CBEERO CC(C)(C)NC(=[NH2+])NCCNC(=O)c1cnccn1 ZINC000261985471 220246680 /nfs/dbraw/zinc/24/66/80/220246680.db2.gz JUOGWPCMGCTNIM-UHFFFAOYSA-N 1 0 264.333 -0.091 10 30 CBEERO C=CCN(C(=O)C1C[NH2+]C1)[C@H]1CCS(=O)(=O)C1 ZINC000262171924 220247859 /nfs/dbraw/zinc/24/78/59/220247859.db2.gz CPKNSEAYIHQGGF-JTQLQIEISA-N 1 0 258.343 -0.593 10 30 CBEERO CN(C(=[NH2+])NCCNC(=O)c1cnccn1)C1CC1 ZINC000262216923 220248625 /nfs/dbraw/zinc/24/86/25/220248625.db2.gz JUVCMMTZOJTFTC-UHFFFAOYSA-N 1 0 262.317 -0.385 10 30 CBEERO CCN(CC)C(=[NH2+])NC[C@H]1CS(=O)(=O)CCO1 ZINC000262474175 220250741 /nfs/dbraw/zinc/25/07/41/220250741.db2.gz BQIBWMRELACFBR-VIFPVBQESA-N 1 0 263.363 -0.544 10 30 CBEERO C[NH+]=C(NC[C@@H]1CCC[C@H]1O)N1CCN(C(C)=O)CC1 ZINC000262427086 220251771 /nfs/dbraw/zinc/25/17/71/220251771.db2.gz RTMPJBXUTHTYPQ-QWHCGFSZSA-N 1 0 282.388 -0.113 10 30 CBEERO [NH2+]=C(NC[C@H]1CS(=O)(=O)CCO1)NC1CCCC1 ZINC000262630214 220253482 /nfs/dbraw/zinc/25/34/82/220253482.db2.gz FMMCCWVVFOOMIJ-JTQLQIEISA-N 1 0 275.374 -0.353 10 30 CBEERO C=CCNC(=O)CNC(=O)[C@]1(COC)CCC[NH2+]1 ZINC000643779869 374415784 /nfs/dbraw/zinc/41/57/84/374415784.db2.gz VDMZJKCTFGKKDM-GFCCVEGCSA-N 1 0 255.318 -0.827 10 30 CBEERO CCN(CC)S(=O)(=O)CCNC1=[NH+]C[C@H](C)N1 ZINC000262662375 220254928 /nfs/dbraw/zinc/25/49/28/220254928.db2.gz NGJPCEXZTBIRTM-VIFPVBQESA-N 1 0 262.379 -0.405 10 30 CBEERO C[C@@H]1CCCN(C(=[NH2+])NC[C@@H]2CS(=O)(=O)CCO2)C1 ZINC000262667179 220255293 /nfs/dbraw/zinc/25/52/93/220255293.db2.gz PHIZGDVAUSTZGN-GHMZBOCLSA-N 1 0 289.401 -0.153 10 30 CBEERO [NH2+]=C(NC[C@H]1CC[C@@H](CO)O1)NC[C@@H]1CCCO1 ZINC000262662601 220255487 /nfs/dbraw/zinc/25/54/87/220255487.db2.gz 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/nfs/dbraw/zinc/25/80/65/220258065.db2.gz OBVMRYLFVLJVOP-SFYZADRCSA-N 1 0 296.293 -0.257 10 30 CBEERO C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N[C@H]1CCC(=O)NC1 ZINC000262793304 220258316 /nfs/dbraw/zinc/25/83/16/220258316.db2.gz OXMQANBQSDGFQI-DCAQKATOSA-N 1 0 268.361 -0.409 10 30 CBEERO C[NH+]=C(NC[C@](C)(O)c1ccco1)N[C@@H]1CCC(=O)NC1 ZINC000262788287 220258527 /nfs/dbraw/zinc/25/85/27/220258527.db2.gz NGGSTNMJGYENPE-YGRLFVJLSA-N 1 0 294.355 -0.069 10 30 CBEERO C[C@H]1CN(C(=[NH2+])NC[C@@H]2CCN(C)C(=O)C2)CCO1 ZINC000263043435 220261441 /nfs/dbraw/zinc/26/14/41/220261441.db2.gz JIJMJMWXNAVCCK-WDEREUQCSA-N 1 0 268.361 -0.110 10 30 CBEERO N#Cc1ccnc(S(=O)(=O)NC[C@@H]2CCC[NH2+]2)c1 ZINC000095073329 184934646 /nfs/dbraw/zinc/93/46/46/184934646.db2.gz XTLAZONVEJRIIY-JTQLQIEISA-N 1 0 266.326 -0.016 10 30 CBEERO C#CCNC(=O)[C@H](C)N1CCC[N@H+](CCO)CC1 ZINC000071349904 176133925 /nfs/dbraw/zinc/13/39/25/176133925.db2.gz NQUIYSIVIXPUHH-LBPRGKRZSA-N 1 0 253.346 -0.876 10 30 CBEERO 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C#CCNC(=O)[C@@H](C)N1CCN(CCOC)[C@@H](C)C1 ZINC000247026928 372887470 /nfs/dbraw/zinc/88/74/70/372887470.db2.gz CYRZLBKHQUKNIB-QWHCGFSZSA-N 1 0 267.373 -0.223 10 30 CBEERO CC[C@H]1CN(CC(=O)NCC#N)CC[N@@H+]1CCOC ZINC000108867452 220203654 /nfs/dbraw/zinc/20/36/54/220203654.db2.gz OBJMFYDWIYBQRW-LBPRGKRZSA-N 1 0 268.361 -0.331 10 30 CBEERO C[NH+]=C(NCC(=O)NC(C)(C)C)NCc1ccnn1C ZINC000115657887 220204117 /nfs/dbraw/zinc/20/41/17/220204117.db2.gz SMTBGXVMCZCOLF-UHFFFAOYSA-N 1 0 280.376 0.000 10 30 CBEERO COC(=O)Cn1cc(C[NH+]=C(N(C)C)N(C)C)nn1 ZINC000136864379 220211899 /nfs/dbraw/zinc/21/18/99/220211899.db2.gz IGPPTCDESIFPBO-UHFFFAOYSA-N 1 0 268.321 -0.570 10 30 CBEERO C#CCOCCC(=O)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000152215512 220213573 /nfs/dbraw/zinc/21/35/73/220213573.db2.gz VGIVWTSPMHUPIL-LBPRGKRZSA-N 1 0 254.330 -0.185 10 30 CBEERO C[NH+]=C(NCC(=O)NC(C)C)N[C@H]1CCc2ncnn2C1 ZINC000131708490 220211297 /nfs/dbraw/zinc/21/12/97/220211297.db2.gz ZUUKNGYXGDRXLL-JTQLQIEISA-N 1 0 293.375 -0.718 10 30 CBEERO C[NH+]=C(NCC1CCOCC1)NC[C@H]1CN(C)CCO1 ZINC000176345487 220220399 /nfs/dbraw/zinc/22/03/99/220220399.db2.gz GGRFUGIFWAZEBD-ZDUSSCGKSA-N 1 0 284.404 -0.091 10 30 CBEERO CN1CCO[C@@H](CNC(=[NH2+])NC[C@@H]2CCCO2)C1 ZINC000261938782 220246539 /nfs/dbraw/zinc/24/65/39/220246539.db2.gz CZINPGJNYGESLG-QWRGUYRKSA-N 1 0 256.350 -0.600 10 30 CBEERO C=CCNC(=O)NC(=O)CN1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 ZINC000261587827 220244483 /nfs/dbraw/zinc/24/44/83/220244483.db2.gz JRXLSCHMJKVINU-GARJFASQSA-N 1 0 266.345 -0.333 10 30 CBEERO CN1CC[NH+]=C1NCCN1CCN(C(=O)C2CCC2)CC1 ZINC000261858177 220245840 /nfs/dbraw/zinc/24/58/40/220245840.db2.gz ACCOJMVTYXNDFU-UHFFFAOYSA-N 1 0 293.415 -0.178 10 30 CBEERO CCNC(=[NH2+])NC[C@@H]1CCn2ncc(C(N)=O)c2C1 ZINC000261993239 220246777 /nfs/dbraw/zinc/24/67/77/220246777.db2.gz YRFJWRDLOCTBOT-MRVPVSSYSA-N 1 0 264.333 -0.531 10 30 CBEERO C[NH+]=C(NCCNC(=O)c1cnccn1)N1CCCC1 ZINC000262135423 220247802 /nfs/dbraw/zinc/24/78/02/220247802.db2.gz ONTDATIGZBXPFJ-UHFFFAOYSA-N 1 0 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C[NH+]=C(NC[C@](C)(O)c1cnn(C)c1)NCC1(O)CCC1 ZINC000262787510 220257050 /nfs/dbraw/zinc/25/70/50/220257050.db2.gz MYGCJZPVGKQWPU-ZDUSSCGKSA-N 1 0 295.387 -0.292 10 30 CBEERO C[NH+]=C(NCCN1CCCS1(=O)=O)N[C@@H]1C[C@H]1C ZINC000262846410 220257252 /nfs/dbraw/zinc/25/72/52/220257252.db2.gz VTSWFTSFTATTJD-NXEZZACHSA-N 1 0 274.390 -0.405 10 30 CBEERO C[NH+]=C(NC[C@@H]1CCOC1)NC[C@H]1CN(C)CCO1 ZINC000262829498 220258044 /nfs/dbraw/zinc/25/80/44/220258044.db2.gz RERIHMICJNSREY-RYUDHWBXSA-N 1 0 270.377 -0.482 10 30 CBEERO C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N[C@@H]1CCc2ncnn2C1 ZINC000262825307 220258521 /nfs/dbraw/zinc/25/85/21/220258521.db2.gz ZOHYKHFMQUTCBU-TUAOUCFPSA-N 1 0 292.387 -0.081 10 30 CBEERO C[C@@H]([NH2+]C[C@@H](O)COc1cccc(C#N)c1)C(N)=O ZINC000037891219 184543389 /nfs/dbraw/zinc/54/33/89/184543389.db2.gz OTFZCJXBLYHQSM-MWLCHTKSSA-N 1 0 263.297 -0.239 10 30 CBEERO C[C@@H](O)CN1CCN(C(=O)NC[C@@H]2CCC[N@@H+]2C)CC1 ZINC000329238934 220333559 /nfs/dbraw/zinc/33/35/59/220333559.db2.gz 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CC[NH+]=C(NCCO)N1CCC[C@@]2(CNC(=O)C2)C1 ZINC000261671377 280838535 /nfs/dbraw/zinc/83/85/35/280838535.db2.gz CBWOGUBOSSMOJG-CYBMUJFWSA-N 1 0 268.361 -0.454 10 30 CBEERO C=CCNC(=O)CNC(=O)C(C)(C)N1CC[NH2+]CC1 ZINC000393826061 329089994 /nfs/dbraw/zinc/08/99/94/329089994.db2.gz PTIXXONIBXHZDQ-UHFFFAOYSA-N 1 0 268.361 -0.911 10 30 CBEERO C#CCNC(=O)[C@H](C)N1CC[N@H+](C[C@@H](C)O)[C@@H](CC)C1 ZINC000105826799 330328571 /nfs/dbraw/zinc/32/85/71/330328571.db2.gz OTIOXOMAOGTPDQ-RDBSUJKOSA-N 1 0 281.400 -0.099 10 30 CBEERO CO[C@H]1C[C@H](CO)[N@H+](CCC(=O)N(C)CCC#N)C1 ZINC000344711302 335263709 /nfs/dbraw/zinc/26/37/09/335263709.db2.gz DDIRMFAFPIJASU-NEPJUHHUSA-N 1 0 269.345 -0.170 10 30 CBEERO CCN[C@H](C#N)CN1CCN(CC[NH+](C)C)CC1 ZINC000061652841 520161851 /nfs/dbraw/zinc/16/18/51/520161851.db2.gz BGTQOHGVKHTWOJ-CYBMUJFWSA-N 1 0 253.394 -0.333 10 30 CBEERO CN(C)S(=O)(=O)NCc1cccc(C#CC[NH3+])c1 ZINC000049587702 521966698 /nfs/dbraw/zinc/96/66/98/521966698.db2.gz BVJGQPZOKYGSPV-UHFFFAOYSA-N 1 0 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DGZHIUYWQPMKAI-GFCCVEGCSA-O 1 0 256.370 -0.326 10 30 CBEERO N#Cc1ccnc(S(=O)(=O)N[C@H]2CCC[NH2+]C2)c1 ZINC000095073295 351767733 /nfs/dbraw/zinc/76/77/33/351767733.db2.gz XJSJKBDMQARDQK-JTQLQIEISA-N 1 0 266.326 -0.016 10 30 CBEERO N#Cc1ccnc(S(=O)(=O)N[C@@H]2CCC[NH2+]C2)c1 ZINC000095073294 351767870 /nfs/dbraw/zinc/76/78/70/351767870.db2.gz XJSJKBDMQARDQK-SNVBAGLBSA-N 1 0 266.326 -0.016 10 30 CBEERO CN1CCO[C@@H](CNS(=O)(=O)c2cccnc2C#N)C1 ZINC000234354511 352281811 /nfs/dbraw/zinc/28/18/11/352281811.db2.gz SUUISPQYOZWRLK-JTQLQIEISA-N 1 0 296.352 -0.438 10 30 CBEERO C[NH2+][C@@H](C)CNS(=O)(=O)c1cccnc1C#N ZINC000393957000 353794551 /nfs/dbraw/zinc/79/45/51/353794551.db2.gz GZMGFQRPJREOAD-QMMMGPOBSA-N 1 0 254.315 -0.161 10 30 CBEERO N#Cc1ccc(OCC(=O)NC[C@@H]2C[NH2+]C[C@@H]2O)cc1 ZINC000593906918 355227098 /nfs/dbraw/zinc/22/70/98/355227098.db2.gz FVGUDESLUCJNAL-AAEUAGOBSA-N 1 0 275.308 -0.366 10 30 CBEERO CN(C[C@@H](O)CN1CC[NH+](C)CC1)c1cccc(C#N)n1 ZINC000301875347 201244202 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C[NH+]=C(NCCN1CCC1)N1CCC[C@@]2(CNC(=O)C2)C1 ZINC000261825840 220245469 /nfs/dbraw/zinc/24/54/69/220245469.db2.gz VAQXQUNMJDTKFT-OAHLLOKOSA-N 1 0 293.415 -0.130 10 30 CBEERO C[NH+]=C(NC[C@@H]1CCOC1)N1CCO[C@@H](COC)C1 ZINC000262002236 220248553 /nfs/dbraw/zinc/24/85/53/220248553.db2.gz UEAIWZRYMLTEAW-NWDGAFQWSA-N 1 0 271.361 -0.055 10 30 CBEERO CC[C@H](C)[NH+]=C(NCC(=O)N(C)C)N[C@@H]1CCC(=O)NC1 ZINC000262272532 220249812 /nfs/dbraw/zinc/24/98/12/220249812.db2.gz HGCIQGUYJVOJQL-WDEREUQCSA-N 1 0 297.403 -0.313 10 30 CBEERO CN(C)C(=O)CNC(N[C@@H]1CCC(=O)NC1)=[NH+]C1CC1 ZINC000262301563 220249856 /nfs/dbraw/zinc/24/98/56/220249856.db2.gz NUKPXVHHZODZAH-SNVBAGLBSA-N 1 0 281.360 -0.949 10 30 CBEERO C=C(C)C[NH+]=C(NCC(=O)N(C)C)N[C@H]1CCC(=O)NC1 ZINC000262264022 220250057 /nfs/dbraw/zinc/25/00/57/220250057.db2.gz FLELNPMJHRQMOB-NSHDSACASA-N 1 0 295.387 -0.536 10 30 CBEERO [NH2+]=C(NCc1ccnc2ccnn21)N1CCOCC1 ZINC000262317314 220250276 /nfs/dbraw/zinc/25/02/76/220250276.db2.gz PRHFHQHHFXZJRG-UHFFFAOYSA-N 1 0 260.301 -0.124 10 30 CBEERO C[C@@H]1C[NH+]=C(NCCN2CCN(c3ncccn3)CC2)N1 ZINC000262628804 220252744 /nfs/dbraw/zinc/25/27/44/220252744.db2.gz FEEDEFLAASSXMV-GFCCVEGCSA-N 1 0 289.387 -0.464 10 30 CBEERO C#CCNC(=[NH+]CC)N1CC[C@@H](N2CCOCC2)C1 ZINC000262497507 220252794 /nfs/dbraw/zinc/25/27/94/220252794.db2.gz WXMFXWQPOJNWGR-CYBMUJFWSA-N 1 0 264.373 -0.008 10 30 CBEERO [NH2+]=C(NCCN1C(=O)NC2(CCCC2)C1=O)NC1CC1 ZINC000262567634 220253640 /nfs/dbraw/zinc/25/36/40/220253640.db2.gz YGGKJXRXFUSVDR-UHFFFAOYSA-N 1 0 279.344 -0.082 10 30 CBEERO COC(=O)[C@@H](CNC(=[NH2+])N1CCO[C@@H](C)C1)OC ZINC000262719341 220256229 /nfs/dbraw/zinc/25/62/29/220256229.db2.gz UMHBGPQSEUWFIO-DTWKUNHWSA-N 1 0 259.306 -0.790 10 30 CBEERO C[NH+]=C(NCc1cccn1C)N[C@H]1CCC(=O)NC1 ZINC000262756834 220256262 /nfs/dbraw/zinc/25/62/62/220256262.db2.gz BSZWYOWDUQFUGS-JTQLQIEISA-N 1 0 263.345 -0.031 10 30 CBEERO CNC(=O)CNC(NCc1nnc2ccccn21)=[NH+]C ZINC000263247435 220260231 /nfs/dbraw/zinc/26/02/31/220260231.db2.gz NOFDHBKVDSGVRK-UHFFFAOYSA-N 1 0 275.316 -0.860 10 30 CBEERO C[NH+]=C(NCC(=O)OC(C)(C)C)N[C@H]1CCC(=O)NC1 ZINC000262825290 220257471 /nfs/dbraw/zinc/25/74/71/220257471.db2.gz ZMLGPOZWMNOORL-VIFPVBQESA-N 1 0 284.360 -0.228 10 30 CBEERO C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N[C@H]1CCC(=O)N(C)C1 ZINC000262825317 220257832 /nfs/dbraw/zinc/25/78/32/220257832.db2.gz ZOOUIAFZSUEEJY-SRVKXCTJSA-N 1 0 282.388 -0.067 10 30 CBEERO C[NH+]=C(NC[C@H](O)C(F)(F)F)N[C@@H]1CCC(=O)N(C)C1 ZINC000262762790 220258255 /nfs/dbraw/zinc/25/82/55/220258255.db2.gz DYSOQCIQODZXCV-SFYZADRCSA-N 1 0 296.293 -0.305 10 30 CBEERO CCS(=O)(=O)NCCNC(N[C@@H]1C[C@H]1C)=[NH+]C ZINC000262805756 220258335 /nfs/dbraw/zinc/25/83/35/220258335.db2.gz NIHWTLPNCBINGB-RKDXNWHRSA-N 1 0 262.379 -0.501 10 30 CBEERO C[NH+]=C(NC[C@@H]1CCOC1)NC[C@H]1COCCO1 ZINC000262795137 220258353 /nfs/dbraw/zinc/25/83/53/220258353.db2.gz LQAWKGBRAKYZCV-QWRGUYRKSA-N 1 0 257.334 -0.397 10 30 CBEERO C[NH+](C)CCCNC(=O)/C(=N\[O-])c1csc(N)[nH+]1 ZINC000020215514 171077987 /nfs/dbraw/zinc/07/79/87/171077987.db2.gz JEBOTCKLQJOKBE-ZSOIEALJSA-N 1 0 271.346 -0.029 10 30 CBEERO CNC(=O)CNC(=O)c1cc(F)ccc1C#CC[NH3+] ZINC000037571259 173522650 /nfs/dbraw/zinc/52/26/50/173522650.db2.gz YCVAMVICGHINME-UHFFFAOYSA-N 1 0 263.272 -0.388 10 30 CBEERO C#CCNC(=O)[C@H](C)[NH2+]C[C@H]1CCS(=O)(=O)C1 ZINC000038084068 174093555 /nfs/dbraw/zinc/09/35/55/174093555.db2.gz AUWRJUJYJWEELW-VHSXEESVSA-N 1 0 258.343 -0.851 10 30 CBEERO N#CCNC(=O)COc1cc2c(cc1C[NH3+])OCO2 ZINC000042873787 174898349 /nfs/dbraw/zinc/89/83/49/174898349.db2.gz OBDIVQQYEKVSCU-UHFFFAOYSA-N 1 0 263.253 -0.107 10 30 CBEERO C=CCCS(=O)(=O)NCc1nc(C[NH3+])cc(=O)[nH]1 ZINC000658408270 420374251 /nfs/dbraw/zinc/37/42/51/420374251.db2.gz CTPSMEGRRGBHAY-UHFFFAOYSA-N 1 0 272.330 -0.364 10 30 CBEERO CC(C)(C)NC(=[NH2+])NC[C@@H]1CS(=O)(=O)CCO1 ZINC000262660388 277149194 /nfs/dbraw/zinc/14/91/94/277149194.db2.gz MVDLDJJCNPWNJL-MRVPVSSYSA-N 1 0 263.363 -0.497 10 30 CBEERO C[C@@H]1CN(S(=O)(=O)c2cncc(C#N)c2)C[C@@H]1[NH3+] ZINC000381269562 336057222 /nfs/dbraw/zinc/05/72/22/336057222.db2.gz RHIKZDXRXIRODZ-KCJUWKMLSA-N 1 0 266.326 -0.079 10 30 CBEERO N#Cc1cc(S(=O)(=O)NC[C@H]2C[NH2+]CCO2)ccc1F ZINC000157374180 526575587 /nfs/dbraw/zinc/57/55/87/526575587.db2.gz NGCNKWRFQDUOJZ-SNVBAGLBSA-N 1 0 299.327 -0.036 10 30 CBEERO C=CCNC(=O)NC(=O)[C@@H](C)[NH2+]C[C@@H]1CN(C)CCO1 ZINC000105932845 526604061 /nfs/dbraw/zinc/60/40/61/526604061.db2.gz UFXZLUKRJHDKGU-GHMZBOCLSA-N 1 0 284.360 -0.693 10 30 CBEERO C=CCNC(=O)NC(=O)[C@H](C)[NH2+]C[C@H]1CN(C)CCO1 ZINC000105932848 526610395 /nfs/dbraw/zinc/61/03/95/526610395.db2.gz UFXZLUKRJHDKGU-QWRGUYRKSA-N 1 0 284.360 -0.693 10 30 CBEERO CC(=O)N1CCN(C(=O)[C@H](C)[N+]23CCN(CC2)CC3)CC1 ZINC000029228664 717117841 /nfs/dbraw/zinc/11/78/41/717117841.db2.gz CLTYEWJEYITEQN-ZDUSSCGKSA-N 1 0 295.407 -0.788 10 30 CBEERO C=CCNC(=O)CN1CCN(C(=O)[C@@H](C)[NH2+]C)CC1 ZINC000054074869 351531835 /nfs/dbraw/zinc/53/18/35/351531835.db2.gz YNAKDFBIVVHHJT-LLVKDONJSA-N 1 0 268.361 -0.959 10 30 CBEERO C=CCNC(=O)[C@H](O)[C@@H](NCC=C)C(=O)NCC=C ZINC000584600022 355032947 /nfs/dbraw/zinc/03/29/47/355032947.db2.gz BNCCNXWRDHVYQE-GHMZBOCLSA-N 1 0 267.329 -0.904 10 30 CBEERO CC(C)C[C@@H](C(N)=O)N(CC#N)C(=O)[C@@H]1CCC[NH2+]1 ZINC000584605010 355033654 /nfs/dbraw/zinc/03/36/54/355033654.db2.gz MHDYJQREGPKARO-QWRGUYRKSA-N 1 0 266.345 -0.009 10 30 CBEERO C=CCNC(=O)NC(=O)CN1C[C@H](OC)C[C@]1(C)C[NH3+] ZINC000600878097 355569403 /nfs/dbraw/zinc/56/94/03/355569403.db2.gz IEABRUWVFLHVPA-ZWNOBZJWSA-N 1 0 284.360 -0.564 10 30 CBEERO CC[NH+]1CCN(CCC(=O)ON2C(=O)CCC2=O)CC1 ZINC000103641602 220201573 /nfs/dbraw/zinc/20/15/73/220201573.db2.gz YMWMXRSPJRHQEX-UHFFFAOYSA-N 1 0 283.328 -0.379 10 30 CBEERO C=CCNC(=O)NC(=O)CN1CC[NH+](C[C@H](O)CC)CC1 ZINC000118859423 220205067 /nfs/dbraw/zinc/20/50/67/220205067.db2.gz GRUQSAIKOMCYMA-GFCCVEGCSA-N 1 0 298.387 -0.613 10 30 CBEERO C[NH+]=C(NCC(=O)N1CCCC1)NCc1ccnn1C ZINC000175556009 220220255 /nfs/dbraw/zinc/22/02/55/220220255.db2.gz KVJFZRUJBCGWDJ-UHFFFAOYSA-N 1 0 278.360 -0.293 10 30 CBEERO C=CCNC(=O)NC(=O)C[N@H+]1CC[C@H](CCO)C1 ZINC000227572170 220236781 /nfs/dbraw/zinc/23/67/81/220236781.db2.gz UWIVCRJLGSPWRR-SNVBAGLBSA-N 1 0 255.318 -0.298 10 30 CBEERO C=C(C)CNC(=[NH2+])NCC1CN(S(=O)(=O)CC)C1 ZINC000190088111 220232047 /nfs/dbraw/zinc/23/20/47/220232047.db2.gz RWFGITKXNLIUOF-UHFFFAOYSA-N 1 0 274.390 -0.252 10 30 CBEERO C[NH+]=C(NC[C@@H]1COCCO1)N1CCO[C@H](COC)C1 ZINC000261751397 220244292 /nfs/dbraw/zinc/24/42/92/220244292.db2.gz CELKBASRXZHSQJ-NEPJUHHUSA-N 1 0 287.360 -0.676 10 30 CBEERO C[NH+]=C(NCC(=O)NC(C)(C)C)NCc1nnc(C)n1C ZINC000262014062 220247952 /nfs/dbraw/zinc/24/79/52/220247952.db2.gz XGQPBBDHZZLPEK-UHFFFAOYSA-N 1 0 295.391 -0.297 10 30 CBEERO C[NH+]=C(NCC(=O)N(C)C)NCc1ccnc2ccnn21 ZINC000262342362 220249900 /nfs/dbraw/zinc/24/99/00/220249900.db2.gz XIXBKJUOYRBERF-UHFFFAOYSA-N 1 0 289.343 -0.518 10 30 CBEERO C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N1CCN(C(C)=O)CC1 ZINC000262427088 220250952 /nfs/dbraw/zinc/25/09/52/220250952.db2.gz RTMPJBXUTHTYPQ-STQMWFEESA-N 1 0 282.388 -0.113 10 30 CBEERO CC(C)CNC(=[NH2+])NC[C@@H]1CS(=O)(=O)CCO1 ZINC000262666224 220255054 /nfs/dbraw/zinc/25/50/54/220255054.db2.gz OWEKAZSEOCMZNK-SECBINFHSA-N 1 0 263.363 -0.640 10 30 CBEERO CC1CCN(C(=[NH2+])NC[C@@H]2CS(=O)(=O)CCO2)CC1 ZINC000262660882 220255820 /nfs/dbraw/zinc/25/58/20/220255820.db2.gz MXGQATNJACXPAP-LLVKDONJSA-N 1 0 289.401 -0.153 10 30 CBEERO CN1CC[C@@H](CNC(=[NH2+])N2CCOCC2)CC1=O ZINC000263059760 220260365 /nfs/dbraw/zinc/26/03/65/220260365.db2.gz MISWIBDDRQCXLS-SNVBAGLBSA-N 1 0 254.334 -0.498 10 30 CBEERO C[NH+]=C(NCCNC(=O)C(C)(C)C)N[C@@H]1CCC(=O)NC1 ZINC000262796097 220257501 /nfs/dbraw/zinc/25/75/01/220257501.db2.gz PMBOXZNOTCHJEG-SNVBAGLBSA-N 1 0 297.403 -0.408 10 30 CBEERO CC[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N[C@H]1CCC(=O)NC1 ZINC000262786775 220257806 /nfs/dbraw/zinc/25/78/06/220257806.db2.gz 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