smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC[NH+]1CCC(C(=O)N[C@H]2CCC[N@@H+](CC)C2)CC1 ZINC000065591949 348722864 /nfs/dbraw/zinc/72/28/64/348722864.db2.gz FNTNQSJRULLCGO-HNNXBMFYSA-N 2 0 277.412 0.932 50 30 CCEARP C[NH+]=C(NCCCOC)NC[C@@H](C)[N@H+](C)C1CC1 ZINC000078751951 349152516 /nfs/dbraw/zinc/15/25/16/349152516.db2.gz GSGMDBRPGDTKQT-LLVKDONJSA-N 2 0 256.394 0.671 50 30 CCEARP COCC[NH+]1CCC(C[NH+]=C(N(C)C)N(C)C)CC1 ZINC000225455219 352005471 /nfs/dbraw/zinc/00/54/71/352005471.db2.gz YBMDHMGJCOOKKS-UHFFFAOYSA-N 2 0 270.421 0.824 50 30 CCEARP C[C@H](O)C[NH+]1CCC(C[N@H+](C)CC(=O)NCCC#N)CC1 ZINC000078777035 349151878 /nfs/dbraw/zinc/15/18/78/349151878.db2.gz WOUDIBJLGOHABJ-ZDUSSCGKSA-N 2 0 296.415 0.041 50 30 CCEARP O=C(/C=N/O)NCCC[NH2+]CCC[NH2+]Cc1ccccc1 ZINC000002245651 388756640 /nfs/dbraw/zinc/75/66/40/388756640.db2.gz OMMLZVSYYXAVBT-CPNJWEJPSA-N 2 0 292.383 0.722 50 30 CCEARP C=CCNC(NC[C@@H]1C[N@@H+]2CCC[C@H]2CO1)=[NH+]CCOC ZINC000107483446 411699138 /nfs/dbraw/zinc/69/91/38/411699138.db2.gz FIYQZHPBVPNMRQ-UONOGXRCSA-N 2 0 296.415 0.217 50 30 CCEARP COCCNC(=[NH2+])NCCC[NH+]1CCCCCC1 ZINC000195529751 351917389 /nfs/dbraw/zinc/91/73/89/351917389.db2.gz PZIAJRAFZUZVIY-UHFFFAOYSA-N 2 0 256.394 0.803 50 30 CCEARP CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NCc1cccnc1 ZINC000252540391 389265167 /nfs/dbraw/zinc/26/51/67/389265167.db2.gz PIPJCSQNGZNDLC-ZDUSSCGKSA-N 2 0 261.373 0.970 50 30 CCEARP CNC(NC[C@@H](C(C)C)N1CC[NH+](C)CC1)=[NH+]C ZINC000066245114 348738331 /nfs/dbraw/zinc/73/83/31/348738331.db2.gz NJAYJKWOWGOPCO-LBPRGKRZSA-N 2 0 255.410 0.053 50 30 CCEARP C[C@@H](C[NH+]=C(N(C)C)N(C)C)C[NH+]1CCOCC1 ZINC000252498745 352517386 /nfs/dbraw/zinc/51/73/86/352517386.db2.gz RKFIKQJOVRDAEK-LBPRGKRZSA-N 2 0 256.394 0.434 50 30 CCEARP [NH2+]=C(NC[C@H]1CN2CCCC[C@@H]2CO1)N1CCSCC1 ZINC000195546697 351918713 /nfs/dbraw/zinc/91/87/13/351918713.db2.gz XPFQJYXEQXJPDH-OLZOCXBDSA-N 2 0 298.456 0.603 50 30 CCEARP CCN1CC[NH+](C[C@H](C)CNC(NC)=[NH+]C)CC1 ZINC000253415438 352535111 /nfs/dbraw/zinc/53/51/11/352535111.db2.gz CTBCQAPJQPPSOX-GFCCVEGCSA-N 2 0 255.410 0.055 50 30 CCEARP CC(C)C[N@@H+]1CCO[C@@H](C[NH+]=C(N(C)C)N(C)C)C1 ZINC000097212323 389066943 /nfs/dbraw/zinc/06/69/43/389066943.db2.gz BKCBWVKXNFPHEF-ZDUSSCGKSA-N 2 0 270.421 0.822 50 30 CCEARP CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NCCCCOC ZINC000170913830 350873123 /nfs/dbraw/zinc/87/31/23/350873123.db2.gz WQFVCILDRPIXRQ-GFCCVEGCSA-N 2 0 256.394 0.802 50 30 CCEARP CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NC[C@H]1CCCO1 ZINC000255960468 389268904 /nfs/dbraw/zinc/26/89/04/389268904.db2.gz FCHIMFOAKKOGHV-NWDGAFQWSA-N 2 0 254.378 0.554 50 30 CCEARP CC[C@H](C)NC(NC[C@@H]1C[N@@H+]2CCC[C@@H]2CO1)=[NH+]C ZINC000071804066 348911780 /nfs/dbraw/zinc/91/17/80/348911780.db2.gz GKWNTTRKECYQEF-YNEHKIRRSA-N 2 0 268.405 0.813 50 30 CCEARP CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NCCCCOC ZINC000170913831 350873199 /nfs/dbraw/zinc/87/31/99/350873199.db2.gz WQFVCILDRPIXRQ-LBPRGKRZSA-N 2 0 256.394 0.802 50 30 CCEARP C#CC[NH+]1CCC(C(=O)NC[C@@H]2CC[N@@H+](C3CC3)C2)CC1 ZINC000071889001 176291160 /nfs/dbraw/zinc/29/11/60/176291160.db2.gz OKVURGIPOKCDSX-AWEZNQCLSA-N 2 0 289.423 0.932 50 30 CCEARP C[NH+](C)CCC[NH2+]CCCCCCNC(=O)/C=N/O ZINC000095115842 349591405 /nfs/dbraw/zinc/59/14/05/349591405.db2.gz DZUXHMJIANVMMG-FOWTUZBSSA-N 2 0 272.393 0.664 50 30 CCEARP C=CCNC(=O)[C@@H](C)[N@@H+](C)CC1CC[NH+](C[C@H](C)O)CC1 ZINC000106868738 389094428 /nfs/dbraw/zinc/09/44/28/389094428.db2.gz NSQNCWCMEAGXCM-UONOGXRCSA-N 2 0 297.443 0.702 50 30 CCEARP CN(C)[NH+]=C(N)c1ccc(-c2cn(C)c[n+]2C)cc1 ZINC000239563074 389201544 /nfs/dbraw/zinc/20/15/44/389201544.db2.gz STWBDBKETWHRHR-UHFFFAOYSA-N 2 0 258.349 0.699 50 30 CCEARP CN(C)/C=C(C=[N+](C)C)/C(C=[N+](C)C)=C/N(C)C ZINC000059111537 288929619 /nfs/dbraw/zinc/92/96/19/288929619.db2.gz CAFFMBHZWGPROX-UHFFFAOYSA-N 2 0 252.406 0.563 50 30 CCEARP CCNC(NC[C@@H](C)N1CC[NH+](C)CC1)=[NH+]CC ZINC000069656101 388950768 /nfs/dbraw/zinc/95/07/68/388950768.db2.gz QHARYFKIAYJZJA-GFCCVEGCSA-N 2 0 255.410 0.197 50 30 CCEARP C=CCNC(=O)C[N@@H+](C)CC1CC[NH+](C[C@H](C)O)CC1 ZINC000069921826 388952220 /nfs/dbraw/zinc/95/22/20/388952220.db2.gz DFUIIIANYNVWEG-ZDUSSCGKSA-N 2 0 283.416 0.313 50 30 CCEARP CCNC(NC[C@H](C)N1CC[NH+](C)CC1)=[NH+]CC ZINC000069656103 388950605 /nfs/dbraw/zinc/95/06/05/388950605.db2.gz QHARYFKIAYJZJA-LBPRGKRZSA-N 2 0 255.410 0.197 50 30 CCEARP CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NC[C@@H]1CCCO1 ZINC000066244976 276170627 /nfs/dbraw/zinc/17/06/27/276170627.db2.gz FCHIMFOAKKOGHV-NEPJUHHUSA-N 2 0 254.378 0.554 50 30 CCEARP C=CC[NH+]1CCC[C@H]1C(=O)N1C[C@@H]2C[N@H+](C)C[C@@H]2C1 ZINC000670468191 545237076 /nfs/dbraw/zinc/23/70/76/545237076.db2.gz ZDCPUHQIXMNBCV-MJBXVCDLSA-N 2 0 263.385 0.657 50 30 CCEARP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)CC(=O)NCCC#N)CC1 ZINC000078777038 349151930 /nfs/dbraw/zinc/15/19/30/349151930.db2.gz WOUDIBJLGOHABJ-CYBMUJFWSA-N 2 0 296.415 0.041 50 30 CCEARP CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NCc1ccccn1 ZINC000252489399 352516402 /nfs/dbraw/zinc/51/64/02/352516402.db2.gz JQBJFEVEQJATRU-ZDUSSCGKSA-N 2 0 261.373 0.970 50 30 CCEARP O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1 ZINC000016970567 348051790 /nfs/dbraw/zinc/05/17/90/348051790.db2.gz LJYGXPCCGGSATE-UHFFFAOYSA-P 2 0 286.335 0.968 50 30 in-man CCEARP C[N@H+](CCNC(=[NH2+])N1CCOCC1)C1CCCCC1 ZINC000252501473 352517174 /nfs/dbraw/zinc/51/71/74/352517174.db2.gz UFNGMVWELWLRGN-UHFFFAOYSA-N 2 0 268.405 0.898 50 30 CCEARP C[C@H](C[NH+]=C(N(C)C)N(C)C)C[NH+]1CCOCC1 ZINC000252498744 352517533 /nfs/dbraw/zinc/51/75/33/352517533.db2.gz RKFIKQJOVRDAEK-GFCCVEGCSA-N 2 0 256.394 0.434 50 30 CCEARP CCC(CC)[C@@H](CNC(=[NH2+])N1CCOCC1)[NH+](C)C ZINC000095948307 282230526 /nfs/dbraw/zinc/23/05/26/282230526.db2.gz ZQNDNBRITWTMTP-CYBMUJFWSA-N 2 0 270.421 1.000 50 30 CCEARP CCNC(NCC1([NH+](C)C)CCOCC1)=[NH+]CC ZINC000073280032 348947959 /nfs/dbraw/zinc/94/79/59/348947959.db2.gz XKKPEQSIOSKKEL-UHFFFAOYSA-N 2 0 256.394 0.672 50 30 CCEARP COCC[N@@H+]1CCC[C@H]1CNC(=[NH2+])N1CCSCC1 ZINC000252508865 389264436 /nfs/dbraw/zinc/26/44/36/389264436.db2.gz XWCXVTQTODCRJE-LBPRGKRZSA-N 2 0 286.445 0.461 50 30 CCEARP C=CCNC(=[NH2+])NCC(C)(C)N1CC[NH+](C)CC1 ZINC000069387216 518683248 /nfs/dbraw/zinc/68/32/48/518683248.db2.gz AUHDZZXPFBRJGV-UHFFFAOYSA-N 2 0 253.394 0.103 50 30 CCEARP CCN1CC[NH+](C[C@@H](C)CNC(=[NH2+])NC2CC2)CC1 ZINC000066245633 348738624 /nfs/dbraw/zinc/73/86/24/348738624.db2.gz GYISOPOJROFLGZ-LBPRGKRZSA-N 2 0 267.421 0.327 50 30 CCEARP C=CCNC(=O)[C@@H](C)[NH2+]CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000069514026 518912587 /nfs/dbraw/zinc/91/25/87/518912587.db2.gz ZWQKAMDGNIQCBN-CHWSQXEVSA-N 2 0 283.416 0.360 50 30 CCEARP C=CCNC(=O)[C@H](C)[NH2+]CC1CC[NH+](C[C@H](C)O)CC1 ZINC000069514017 518923651 /nfs/dbraw/zinc/92/36/51/518923651.db2.gz ZWQKAMDGNIQCBN-STQMWFEESA-N 2 0 283.416 0.360 50 30 CCEARP C=CC[N@H+]1CCC[C@H]1C(=O)N1CCC(O)(C[NH+](C)C)CC1 ZINC000952869114 841574073 /nfs/dbraw/zinc/57/40/73/841574073.db2.gz DCNYODNUIWNJEB-AWEZNQCLSA-N 2 0 295.427 0.552 50 30 CCEARP CCC#CC[N@@H+]1CCN(c2ncnc3[nH]ccc32)C[C@@H](O)C1 ZINC000217903698 351951525 /nfs/dbraw/zinc/95/15/25/351951525.db2.gz YQSFPHHUGURFEF-ZDUSSCGKSA-N 2 0 299.378 0.854 50 30 CCEARP CC[C@H](C)[N@H+](C)CCNC(=[NH2+])NC[C@H]1CCCO1 ZINC000246118142 352349273 /nfs/dbraw/zinc/34/92/73/352349273.db2.gz KOBMXUHBYHEMJU-NWDGAFQWSA-N 2 0 256.394 0.800 50 30 CCEARP CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NCc1ccccn1 ZINC000252489398 352516520 /nfs/dbraw/zinc/51/65/20/352516520.db2.gz JQBJFEVEQJATRU-CYBMUJFWSA-N 2 0 261.373 0.970 50 30 CCEARP Cn1c(C=NNC(=[NH2+])N2CCCC2)c[n+]2ccccc12 ZINC000239563080 389201425 /nfs/dbraw/zinc/20/14/25/389201425.db2.gz SZZCMDXAXOQXTN-UHFFFAOYSA-N 2 0 271.348 0.718 50 30 CCEARP OCC[NH+](CC#CC[N@@H+](CCO)C1CCC1)C1CCC1 ZINC000342118245 389197070 /nfs/dbraw/zinc/19/70/70/389197070.db2.gz ANERJQPORFEXGX-UHFFFAOYSA-N 2 0 280.412 0.683 50 30 CCEARP C[NH+](C)CCCCC[NH2+]CCCNC(=O)/C=N\O ZINC000013119582 170533609 /nfs/dbraw/zinc/53/36/09/170533609.db2.gz MZYXDRYPRHHPRB-PTNGSMBKSA-N 2 0 258.366 0.274 50 30 CCEARP CNC(NCCN1CC[NH+](Cc2ccccc2)CC1)=[NH+]C ZINC000058157801 348621914 /nfs/dbraw/zinc/62/19/14/348621914.db2.gz LXIUPQYCGLAMOS-UHFFFAOYSA-N 2 0 289.427 0.599 50 30 CCEARP C[NH+](C)CC1(O)CC[NH+](Cc2c[nH]c(C#N)c2)CC1 ZINC000952981788 615872711 /nfs/dbraw/zinc/87/27/11/615872711.db2.gz PFADQWXDCNHUFS-UHFFFAOYSA-N 2 0 262.357 0.775 50 30 CCEARP [NH2+]=C(NCCCN1CCOCC1)NCCC[NH+]1CCCC1 ZINC000241139476 352304707 /nfs/dbraw/zinc/30/47/07/352304707.db2.gz JRFCXCBZXCMBTI-UHFFFAOYSA-N 2 0 297.447 0.099 50 30 CCEARP C=CCNC(NC[C@H]1C[N@H+](CC(C)C)CCO1)=[NH+]C ZINC000097001171 649827262 /nfs/dbraw/zinc/82/72/62/649827262.db2.gz XSQIKRSAJGREQR-ZDUSSCGKSA-N 2 0 268.405 0.694 50 30 CCEARP CC[N@@H+]1CCC[C@@H]1CNC(NCCC(=O)N(C)C)=[NH+]C ZINC000073667396 348958820 /nfs/dbraw/zinc/95/88/20/348958820.db2.gz YBSROCFPQMQGQQ-GFCCVEGCSA-N 2 0 283.420 0.114 50 30 CCEARP C[NH+](CC#CC[N@@H+](C)[C@@H]1CCOC1)[C@@H]1CCOC1 ZINC000240551627 131079636 /nfs/dbraw/zinc/07/96/36/131079636.db2.gz GUYPDAQYHQFPHL-ZIAGYGMSSA-N 2 0 252.358 0.431 50 30 CCEARP C[NH+]=C(NCCCOC)NC[C@H](C)[N@H+](C)C1CC1 ZINC000078751941 349151978 /nfs/dbraw/zinc/15/19/78/349151978.db2.gz GSGMDBRPGDTKQT-NSHDSACASA-N 2 0 256.394 0.671 50 30 CCEARP [NH2+]=C(NCCCN1CCOCC1)NCC[NH+]1CCCCC1 ZINC000225545561 352008224 /nfs/dbraw/zinc/00/82/24/352008224.db2.gz BBVXRPCOVYUBDU-UHFFFAOYSA-N 2 0 297.447 0.099 50 30 CCEARP O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1 ZINC000011681703 388774202 /nfs/dbraw/zinc/77/42/02/388774202.db2.gz HIGRLDNHDGYWQJ-UHFFFAOYSA-P 2 0 288.307 0.510 50 30 in-man CCEARP CC(C)C[N@@H+]1CCO[C@H](C[NH+]=C(N(C)C)N(C)C)C1 ZINC000097212322 349634477 /nfs/dbraw/zinc/63/44/77/349634477.db2.gz BKCBWVKXNFPHEF-CYBMUJFWSA-N 2 0 270.421 0.822 50 30 CCEARP C#CC[NH+]1CCC(C(=O)NCC[N@@H+](C)C2CC2)CC1 ZINC000065443658 348716430 /nfs/dbraw/zinc/71/64/30/348716430.db2.gz NDBQXDZXXFSSLF-UHFFFAOYSA-N 2 0 263.385 0.542 50 30 CCEARP CN1CCc2c(C#N)c(NCC[NH+](C)C)n3cnnc3c2C1 ZINC000013721884 388787290 /nfs/dbraw/zinc/78/72/90/388787290.db2.gz RZNOIUOSLCULHT-UHFFFAOYSA-N 2 0 299.382 0.562 50 30 CCEARP C=CCNC(=O)C[N@@H+](C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000069921829 388952796 /nfs/dbraw/zinc/95/27/96/388952796.db2.gz DFUIIIANYNVWEG-CYBMUJFWSA-N 2 0 283.416 0.313 50 30 CCEARP CCN1CC[NH+](CCCCNC(=[NH2+])NC2CC2)CC1 ZINC000069741135 260262462 /nfs/dbraw/zinc/26/24/62/260262462.db2.gz PEAJOPDCJJCJPS-UHFFFAOYSA-N 2 0 267.421 0.471 50 30 CCEARP CCN1CC[NH+](C[C@@H](C)CNC(NC)=[NH+]C)CC1 ZINC000253415439 352534735 /nfs/dbraw/zinc/53/47/35/352534735.db2.gz CTBCQAPJQPPSOX-LBPRGKRZSA-N 2 0 255.410 0.055 50 30 CCEARP CCN1CC[NH+](C[C@H](C)CNC(=[NH2+])NC2CC2)CC1 ZINC000066245634 348738600 /nfs/dbraw/zinc/73/86/00/348738600.db2.gz GYISOPOJROFLGZ-GFCCVEGCSA-N 2 0 267.421 0.327 50 30 CCEARP CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NC[C@H]1CCCO1 ZINC000252528118 279295911 /nfs/dbraw/zinc/29/59/11/279295911.db2.gz FCHIMFOAKKOGHV-VXGBXAGGSA-N 2 0 254.378 0.554 50 30 CCEARP CCC(CC)[C@H](CNC(=[NH2+])N1CCOCC1)[NH+](C)C ZINC000095948308 185038915 /nfs/dbraw/zinc/03/89/15/185038915.db2.gz ZQNDNBRITWTMTP-ZDUSSCGKSA-N 2 0 270.421 1.000 50 30 CCEARP C[NH+](CC#CC[N@@H+](C)[C@H]1CCOC1)[C@H]1CCOC1 ZINC000240551625 131079507 /nfs/dbraw/zinc/07/95/07/131079507.db2.gz GUYPDAQYHQFPHL-KBPBESRZSA-N 2 0 252.358 0.431 50 30 CCEARP CNC(NC[C@H](C(C)C)N1CC[NH+](C)CC1)=[NH+]C ZINC000066245113 348737740 /nfs/dbraw/zinc/73/77/40/348737740.db2.gz NJAYJKWOWGOPCO-GFCCVEGCSA-N 2 0 255.410 0.053 50 30 CCEARP C[C@H]1CCC[N@H+](CCNC(=[NH2+])N2CCOCC2)C1 ZINC000253419568 352534580 /nfs/dbraw/zinc/53/45/80/352534580.db2.gz BKGXTILOVSMTPQ-LBPRGKRZSA-N 2 0 254.378 0.365 50 30 CCEARP C#CC[NH+]1CCC(C(=O)N[C@@H]2CCC[N@@H+](CC)C2)CC1 ZINC000065591951 348722994 /nfs/dbraw/zinc/72/29/94/348722994.db2.gz FNTNQSJRULLCGO-OAHLLOKOSA-N 2 0 277.412 0.932 50 30 CCEARP C[NH+]=C(NCCc1nc(C)no1)NCC[NH+]1CCCCC1 ZINC000076016578 349063720 /nfs/dbraw/zinc/06/37/20/349063720.db2.gz VLLSLKCNHGLXTI-UHFFFAOYSA-N 2 0 294.403 0.571 50 30 CCEARP [NH2+]=C(NC[C@@H]1CN2CCCC[C@@H]2CO1)N1CCSCC1 ZINC000195546694 351918588 /nfs/dbraw/zinc/91/85/88/351918588.db2.gz XPFQJYXEQXJPDH-CHWSQXEVSA-N 2 0 298.456 0.603 50 30 CCEARP CC[N@@H+]1CCC[C@H]1CNC(NCCC(=O)N(C)C)=[NH+]C ZINC000073667399 348958626 /nfs/dbraw/zinc/95/86/26/348958626.db2.gz YBSROCFPQMQGQQ-LBPRGKRZSA-N 2 0 283.420 0.114 50 30 CCEARP Cn1c(C=NNC2=[NH+]CCCN2)c[n+]2ccccc12 ZINC000239562915 352303764 /nfs/dbraw/zinc/30/37/64/352303764.db2.gz LFWDVOGJSYMHFU-UHFFFAOYSA-N 2 0 257.321 0.037 50 30 CCEARP C[C@@H]1OCCN(C(=[NH2+])NC(N)=[NH2+])[C@H]1c1ccccc1 ZINC000006932845 348005272 /nfs/dbraw/zinc/00/52/72/348005272.db2.gz SKTDEDLUEZMIRA-GXSJLCMTSA-N 2 0 261.329 0.657 50 30 CCEARP C[NH+](C)CC(C)(C)CNC(=[NH2+])NCCCN1CCOCC1 ZINC000104153652 349710183 /nfs/dbraw/zinc/71/01/83/349710183.db2.gz KQIHRNUIOPMUCO-UHFFFAOYSA-N 2 0 299.463 0.201 50 30 CCEARP Cc1ccc2nc(C3C(O)=CN(CC[NH+](C)C)C3=[NH2+])[nH]c2c1 ZINC000011906259 388776741 /nfs/dbraw/zinc/77/67/41/388776741.db2.gz CKHSEJMJYLZAKR-UHFFFAOYSA-N 2 0 299.378 0.945 50 30 CCEARP C=CCNC(=O)[C@H](C)[N@@H+](C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000071871587 388958796 /nfs/dbraw/zinc/95/87/96/388958796.db2.gz NSQNCWCMEAGXCM-KGLIPLIRSA-N 2 0 297.443 0.702 50 30 CCEARP Cn1cc[n+](-c2cccc(-[n+]3ccn(C)c3)c2C#N)c1 ZINC000001399830 347955303 /nfs/dbraw/zinc/95/53/03/347955303.db2.gz NZZISLYDDBXBIT-UHFFFAOYSA-N 2 0 265.320 0.789 50 30 CCEARP C=CCNC(=O)[C@@H](C)[NH2+]CC1CC[NH+](C[C@H](C)O)CC1 ZINC000069514023 518912287 /nfs/dbraw/zinc/91/22/87/518912287.db2.gz ZWQKAMDGNIQCBN-QWHCGFSZSA-N 2 0 283.416 0.360 50 30 CCEARP COCC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])N1CCSCC1 ZINC000252508864 389264650 /nfs/dbraw/zinc/26/46/50/389264650.db2.gz XWCXVTQTODCRJE-GFCCVEGCSA-N 2 0 286.445 0.461 50 30 CCEARP C#CC[NH+]1CCC(C(=O)NC[C@H]2CC[N@@H+](C3CC3)C2)CC1 ZINC000071889002 176290830 /nfs/dbraw/zinc/29/08/30/176290830.db2.gz OKVURGIPOKCDSX-CQSZACIVSA-N 2 0 289.423 0.932 50 30 CCEARP C=CCNC(=O)[C@H](C)[NH2+]CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000069514020 518923421 /nfs/dbraw/zinc/92/34/21/518923421.db2.gz ZWQKAMDGNIQCBN-OLZOCXBDSA-N 2 0 283.416 0.360 50 30 CCEARP C=CCNC(NC[C@@H]1C[N@H+](CC(C)C)CCO1)=[NH+]C ZINC000097001169 649827206 /nfs/dbraw/zinc/82/72/06/649827206.db2.gz XSQIKRSAJGREQR-CYBMUJFWSA-N 2 0 268.405 0.694 50 30 CCEARP CCNC(NCCCC[NH+]1CCOCC1)=[NH+]CC ZINC000225528687 352008264 /nfs/dbraw/zinc/00/82/64/352008264.db2.gz XVAOMUUZBGXWDB-UHFFFAOYSA-N 2 0 256.394 0.674 50 30 CCEARP CC[C@H](C)NC(NC[C@@H]1C[N@@H+]2CCC[C@H]2CO1)=[NH+]C ZINC000252474495 352515163 /nfs/dbraw/zinc/51/51/63/352515163.db2.gz GKWNTTRKECYQEF-RWMBFGLXSA-N 2 0 268.405 0.813 50 30 CCEARP N#Cc1cc(CNCCC[N@H+]2CCC[C@H](C(N)=O)C2)c[nH]1 ZINC000952967872 649613236 /nfs/dbraw/zinc/61/32/36/649613236.db2.gz ONJNBJHIVRPOIE-ZDUSSCGKSA-N 2 0 289.383 0.563 50 30 CCEARP CC[N@H+](CCCNC(=O)/C=N/O)CCC[NH+](C)C ZINC000095115851 349590573 /nfs/dbraw/zinc/59/05/73/349590573.db2.gz IVYMLDIDAUCALZ-SDNWHVSQSA-N 2 0 258.366 0.226 50 30 CCEARP CC[C@@H](C)[N@H+](C)CCNC(=[NH2+])NC[C@@H]1CCCO1 ZINC000072270965 348918243 /nfs/dbraw/zinc/91/82/43/348918243.db2.gz KOBMXUHBYHEMJU-NEPJUHHUSA-N 2 0 256.394 0.800 50 30 CCEARP CC[C@H](C)[N@H+](C)CCNC(=[NH2+])NC[C@@H]1CCCO1 ZINC000072270966 348917720 /nfs/dbraw/zinc/91/77/20/348917720.db2.gz KOBMXUHBYHEMJU-RYUDHWBXSA-N 2 0 256.394 0.800 50 30 CCEARP C=CCNC(=O)[C@@H](C)[N@H+](C)CC1CC[NH+](CCO)CC1 ZINC000071871551 388958493 /nfs/dbraw/zinc/95/84/93/388958493.db2.gz PXJUFECWGSAREC-CYBMUJFWSA-N 2 0 283.416 0.313 50 30 CCEARP C=CCNC(=O)[C@@H](C)[N@@H+](C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000229548807 352092531 /nfs/dbraw/zinc/09/25/31/352092531.db2.gz NSQNCWCMEAGXCM-ZIAGYGMSSA-N 2 0 297.443 0.702 50 30 CCEARP CC(C)C[N@@H+]1CCC[C@H]1CNC(=[NH2+])N1CCOCC1 ZINC000097021590 185153352 /nfs/dbraw/zinc/15/33/52/185153352.db2.gz PPZJWDSABNFENM-ZDUSSCGKSA-N 2 0 268.405 0.754 50 30 CCEARP C=CCNC(NC[C@@H]1C[N@@H+]2CCC[C@@H]2CO1)=[NH+]CCOC ZINC000071804051 348911762 /nfs/dbraw/zinc/91/17/62/348911762.db2.gz FIYQZHPBVPNMRQ-ZIAGYGMSSA-N 2 0 296.415 0.217 50 30 CCEARP CNC(NCc1ccnc(N2CC[NH+](C)CC2)c1)=[NH+]C ZINC000252490511 352516585 /nfs/dbraw/zinc/51/65/85/352516585.db2.gz KVUSLJDZEVBXEA-UHFFFAOYSA-N 2 0 276.388 0.128 50 30 CCEARP N#Cc1cc(CNCCC[N@H+]2CCC[C@@H](C(N)=O)C2)c[nH]1 ZINC000952967860 649613017 /nfs/dbraw/zinc/61/30/17/649613017.db2.gz ONJNBJHIVRPOIE-CYBMUJFWSA-N 2 0 289.383 0.563 50 30 CCEARP C[C@H]1OCCN(C(=[NH2+])NC(N)=[NH2+])[C@@H]1c1ccccc1 ZINC000033415364 348146565 /nfs/dbraw/zinc/14/65/65/348146565.db2.gz SKTDEDLUEZMIRA-KOLCDFICSA-N 2 0 261.329 0.657 50 30 CCEARP CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NC[C@@H]1CCCO1 ZINC000066244977 348738050 /nfs/dbraw/zinc/73/80/50/348738050.db2.gz FCHIMFOAKKOGHV-RYUDHWBXSA-N 2 0 254.378 0.554 50 30 CCEARP CC[C@@H](C)[N@H+](C)CCNC(=[NH2+])NC[C@H]1CCCO1 ZINC000246118145 352349221 /nfs/dbraw/zinc/34/92/21/352349221.db2.gz KOBMXUHBYHEMJU-VXGBXAGGSA-N 2 0 256.394 0.800 50 30 CCEARP O/N=C/c1cc[n+](C[n+]2ccc(/C=N/O)cc2)cc1 ZINC000005567226 170114356 /nfs/dbraw/zinc/11/43/56/170114356.db2.gz CMMIGIRGSXYBDN-UHFFFAOYSA-P 2 0 258.281 0.384 50 30 in-vivo CCEARP C[C@@H]1CCC[N@H+](CCNC(=[NH2+])N2CCOCC2)C1 ZINC000253419566 352535082 /nfs/dbraw/zinc/53/50/82/352535082.db2.gz BKGXTILOVSMTPQ-GFCCVEGCSA-N 2 0 254.378 0.365 50 30 CCEARP C=CCNC(=O)[C@H](C)[N@@H+](C)CC1CC[NH+](C[C@H](C)O)CC1 ZINC000071871586 388959075 /nfs/dbraw/zinc/95/90/75/388959075.db2.gz NSQNCWCMEAGXCM-KBPBESRZSA-N 2 0 297.443 0.702 50 30 CCEARP C=CCNC(=O)[C@H](C)[N@H+](C)CC1CC[NH+](CCO)CC1 ZINC000071871550 388959148 /nfs/dbraw/zinc/95/91/48/388959148.db2.gz PXJUFECWGSAREC-ZDUSSCGKSA-N 2 0 283.416 0.313 50 30 CCEARP CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NCc1cccnc1 ZINC000252540390 389265362 /nfs/dbraw/zinc/26/53/62/389265362.db2.gz PIPJCSQNGZNDLC-CYBMUJFWSA-N 2 0 261.373 0.970 50 30 CCEARP