smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@]1(c2ccc(C(=O)N3CCC[C@@H]3C[NH3+])cc2)NC(=O)NC1=O ZINC000160172470 197390925 /nfs/dbraw/zinc/39/09/25/197390925.db2.gz JAQHYKCWEXDXAG-WBMJQRKESA-N 1 0 316.361 0.305 50 70 DCIARO Cc1sc(C(=O)N2CCC[NH2+]CC2)cc1S(N)(=O)=O ZINC000160821454 396074930 /nfs/dbraw/zinc/07/49/30/396074930.db2.gz FLMRTXSMAKTHLU-UHFFFAOYSA-N 1 0 303.409 0.139 50 70 DCIARO C[C@@H](NC(=O)c1[nH]nc2ccccc21)C(=O)N1CC[C@@H]([NH3+])C1 ZINC000160320236 158354080 /nfs/dbraw/zinc/35/40/80/158354080.db2.gz ROVBNOSVAZCJFZ-NXEZZACHSA-N 1 0 301.350 0.241 50 70 DCIARO COCC[N@@H+]1CC[C@@H](CN(C)C(=O)c2[nH]nc(N)c2Cl)C1 ZINC000217791040 395840314 /nfs/dbraw/zinc/84/03/14/395840314.db2.gz OANFUQJIMWQBLM-VIFPVBQESA-N 1 0 315.805 0.686 50 70 DCIARO CC(C)[C@H](NC(=O)CN1CCC[N@H+](C)CC1)c1ncnn1C ZINC000218290178 395842119 /nfs/dbraw/zinc/84/21/19/395842119.db2.gz DUHMVFQSQCRADA-AWEZNQCLSA-N 1 0 308.430 0.266 50 70 DCIARO C[C@H](NC(=O)c1[nH]nc2ccccc21)C(=O)N1CC[C@@H]([NH3+])C1 ZINC000160320076 158354293 /nfs/dbraw/zinc/35/42/93/158354293.db2.gz ROVBNOSVAZCJFZ-VHSXEESVSA-N 1 0 301.350 0.241 50 70 DCIARO COc1ccnc(N2CCC(C(=O)N3CCC[C@H]3C[NH3+])CC2)n1 ZINC000160200934 197392799 /nfs/dbraw/zinc/39/27/99/197392799.db2.gz VDIFEMRPHFQRII-ZDUSSCGKSA-N 1 0 319.409 0.651 50 70 DCIARO CCCC[N@@H+]1CCN(c2nc(N)nc3nc[nH]c32)C[C@@H](O)C1 ZINC000216906611 395837554 /nfs/dbraw/zinc/83/75/54/395837554.db2.gz BRRIQTRHWTUGSL-JTQLQIEISA-N 1 0 305.386 0.218 50 70 DCIARO CC[C@H](Cn1ccnc1)NC(=O)CN(C)C1CC[NH+](C)CC1 ZINC000218649596 545940239 /nfs/dbraw/zinc/94/02/39/545940239.db2.gz WCCWPPSLEBOGQF-CQSZACIVSA-N 1 0 307.442 0.804 50 70 DCIARO OC[C@H](O)c1cc2n(n1)CC[N@H+](CCCc1cccnc1)C2 ZINC000217380894 395838589 /nfs/dbraw/zinc/83/85/89/395838589.db2.gz SMIPWUGYVPQOMR-INIZCTEOSA-N 1 0 302.378 0.752 50 70 DCIARO Cn1c2ccccc2cc(CN2CC[NH+](CCO)CC2)c1=O ZINC000218771092 545940515 /nfs/dbraw/zinc/94/05/15/545940515.db2.gz SEZZXZATWHRXND-UHFFFAOYSA-N 1 0 301.390 0.648 50 70 DCIARO [NH3+]C[C@H]1CCCN1C(=O)CCn1cnc2ccccc2c1=O ZINC000160281494 197397549 /nfs/dbraw/zinc/39/75/49/197397549.db2.gz XYICBDQOQDIEBY-GFCCVEGCSA-N 1 0 300.362 0.736 50 70 DCIARO O=C(NC1CCS(=O)(=O)CC1)[C@@H]1C[C@@H]2CCCC[C@@H]2[NH2+]1 ZINC000217896714 295625149 /nfs/dbraw/zinc/62/51/49/295625149.db2.gz HISCHVSXBTYJSH-DRZSPHRISA-N 1 0 300.424 0.601 50 70 DCIARO Cc1nccn1CCCNC(=O)CN(C)C1CC[NH+](C)CC1 ZINC000218692425 201541537 /nfs/dbraw/zinc/54/15/37/201541537.db2.gz HHDAPOODQXCJEW-UHFFFAOYSA-N 1 0 307.442 0.724 50 70 DCIARO NC(=O)c1cccc(N2CC[N@H+](Cc3ccco3)C[C@@H](O)C2)n1 ZINC000216930761 395837539 /nfs/dbraw/zinc/83/75/39/395837539.db2.gz PNLSUOJGOXEVAF-GFCCVEGCSA-N 1 0 316.361 0.457 50 70 DCIARO Cc1cc(C(=O)N2CC[C@@H](N3CC[NH+](C)CC3)C2)nc(C)n1 ZINC000217087940 280334262 /nfs/dbraw/zinc/33/42/62/280334262.db2.gz UPAWUNKADXZPRK-CQSZACIVSA-N 1 0 303.410 0.555 50 70 DCIARO Cn1cc(C(=O)N2CCCC[C@H]2CC[NH+](C)C)c(=O)[nH]c1=O ZINC000217542526 201518132 /nfs/dbraw/zinc/51/81/32/201518132.db2.gz JCGQCVLSJDUHQC-NSHDSACASA-N 1 0 308.382 0.020 50 70 DCIARO OC[C@@H](O)c1cc2n(n1)CC[N@H+](CCCc1cccnc1)C2 ZINC000217380800 395838405 /nfs/dbraw/zinc/83/84/05/395838405.db2.gz SMIPWUGYVPQOMR-MRXNPFEDSA-N 1 0 302.378 0.752 50 70 DCIARO O=C(N[C@@H]1COCC[C@H]1O)C1CC[NH+](C2CCOCC2)CC1 ZINC000218637580 563716837 /nfs/dbraw/zinc/71/68/37/563716837.db2.gz BBUMICGRSRJKGS-HUUCEWRRSA-N 1 0 312.410 0.143 50 70 DCIARO Cc1c(C(=O)NCC[C@H]2CCC(=O)N2CC[NH+](C)C)cnn1C ZINC000216980907 201506443 /nfs/dbraw/zinc/50/64/43/201506443.db2.gz ROPZQNWKCSVSKP-CYBMUJFWSA-N 1 0 321.425 0.401 50 70 DCIARO [NH3+]C[C@H]1CCCN1C(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1 ZINC000160169791 396073315 /nfs/dbraw/zinc/07/33/15/396073315.db2.gz FMJWVOVCCUFDPU-CYBMUJFWSA-N 1 0 316.336 0.935 50 70 DCIARO CN(C)c1ncc(Br)cc1C(=O)N1CC[NH2+]CC1 ZINC000159441387 396068425 /nfs/dbraw/zinc/06/84/25/396068425.db2.gz MBKWYPSEPUGGAO-UHFFFAOYSA-N 1 0 313.199 0.956 50 70 DCIARO Cn1ccnc1CN1CCN(C(=O)c2ccncc2F)CC1 ZINC000217131570 563712993 /nfs/dbraw/zinc/71/29/93/563712993.db2.gz VXOYYXFBJBWMJG-UHFFFAOYSA-N 1 0 303.341 0.912 50 70 DCIARO COCc1noc(CN2CCN(c3cc[nH+]cc3)C[C@@H](O)C2)n1 ZINC000217490696 395839038 /nfs/dbraw/zinc/83/90/38/395839038.db2.gz LAPSVBJEENZPDS-ZDUSSCGKSA-N 1 0 319.365 0.294 50 70 DCIARO C[NH+](C)CCO[C@H]1CCOC[C@H]1NC(=O)c1sccc1N ZINC000218175222 395842087 /nfs/dbraw/zinc/84/20/87/395842087.db2.gz FURZBZRNSMXJBL-NEPJUHHUSA-N 1 0 313.423 0.796 50 70 DCIARO O=C(CCn1cncn1)N1CCCO[C@H](C[NH+]2CCCC2)C1 ZINC000216969355 395837592 /nfs/dbraw/zinc/83/75/92/395837592.db2.gz OFBFPZSUDYRLBR-CQSZACIVSA-N 1 0 307.398 0.382 50 70 DCIARO COC1CC[NH+](C2CCN(C(=O)Cn3cccn3)CC2)CC1 ZINC000217773476 395840929 /nfs/dbraw/zinc/84/09/29/395840929.db2.gz KQLMFFGLWFFEAO-UHFFFAOYSA-N 1 0 306.410 0.985 50 70 DCIARO CC[N@@H+]1C[C@H](NC(=O)c2nnc3nc(C)cc(C)n32)[C@@H](OC)C1 ZINC000218770960 545940827 /nfs/dbraw/zinc/94/08/27/545940827.db2.gz HCMVMHBEANUVTP-RYUDHWBXSA-N 1 0 318.381 0.190 50 70 DCIARO Cc1nn(CCO)c(C)c1CN1CCCn2nc(CO)cc2C1 ZINC000217136528 563713022 /nfs/dbraw/zinc/71/30/22/563713022.db2.gz BOGKYQFBWUIICA-UHFFFAOYSA-N 1 0 319.409 0.587 50 70 DCIARO O=C(c1cnccn1)N1CCC([NH2+][C@@H]2C[C@@H]3OCC[C@H]23)CC1 ZINC000217574535 395839290 /nfs/dbraw/zinc/83/92/90/395839290.db2.gz UEGQZNXLNNOYKB-NFAWXSAZSA-N 1 0 302.378 0.848 50 70 DCIARO Cn1c(CO)nnc1[C@H]1CCCN(C(=O)C[NH+]2CCCC2)C1 ZINC000217784944 395840613 /nfs/dbraw/zinc/84/06/13/395840613.db2.gz JJPOVCNRWHQESZ-LBPRGKRZSA-N 1 0 307.398 0.109 50 70 DCIARO CN1CCC[C@@]2(CCN(C(=O)CN3CCC[N@H+](C)CC3)C2)C1=O ZINC000217901116 416327623 /nfs/dbraw/zinc/32/76/23/416327623.db2.gz QGDRGNWHWDWPAI-KRWDZBQOSA-N 1 0 322.453 0.095 50 70 DCIARO CNS(=O)(=O)c1csc(C(=O)N2CCC[C@@H]2C[NH3+])c1 ZINC000160364587 522312711 /nfs/dbraw/zinc/31/27/11/522312711.db2.gz ZOYBBAYPXYHKNO-MRVPVSSYSA-N 1 0 303.409 0.220 50 70 DCIARO [NH3+]C[C@@H]1CCCN1C(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1 ZINC000160169918 396073192 /nfs/dbraw/zinc/07/31/92/396073192.db2.gz FMJWVOVCCUFDPU-ZDUSSCGKSA-N 1 0 316.336 0.935 50 70 DCIARO CC[NH+]1CCN(CC(=O)NCCc2nncn2C(C)C)CC1 ZINC000218279054 395842321 /nfs/dbraw/zinc/84/23/21/395842321.db2.gz DRZCKJLQJWPKOH-UHFFFAOYSA-N 1 0 308.430 0.155 50 70 DCIARO CN(CCCn1cccn1)c1cc(C2CC([NH3+])C2)nc(N)n1 ZINC000218508319 395842967 /nfs/dbraw/zinc/84/29/67/395842967.db2.gz VUKDEOKEFGRHOX-UHFFFAOYSA-N 1 0 301.398 0.987 50 70 DCIARO Nc1cccc(C(=O)N2CCC([N@@H+]3CCC[C@H](O)C3)CC2)n1 ZINC000216944142 395837427 /nfs/dbraw/zinc/83/74/27/395837427.db2.gz BCOOFEFKFGKLFW-ZDUSSCGKSA-N 1 0 304.394 0.725 50 70 DCIARO C[C@@H](CCC(=O)NCCSc1nc[nH]n1)[NH+]1CCOCC1 ZINC000218311934 395842062 /nfs/dbraw/zinc/84/20/62/395842062.db2.gz LQPCBHBPOVTOBQ-NSHDSACASA-N 1 0 313.427 0.514 50 70 DCIARO C[NH2+]C[C@H]1CCCN1C(=O)CCn1nc2ccccn2c1=O ZINC000161171883 158355162 /nfs/dbraw/zinc/35/51/62/158355162.db2.gz IVAPSQCEXJHMBB-GFCCVEGCSA-N 1 0 303.366 0.097 50 70 DCIARO CNS(=O)(=O)c1csc(C(=O)N2CCC[C@H]2C[NH3+])c1 ZINC000160364718 522312960 /nfs/dbraw/zinc/31/29/60/522312960.db2.gz ZOYBBAYPXYHKNO-QMMMGPOBSA-N 1 0 303.409 0.220 50 70 DCIARO C[C@]1(c2ccc(C(=O)N3CCC[C@@H]3C[NH3+])cc2)NC(=O)NC1=O ZINC000160172597 197390655 /nfs/dbraw/zinc/39/06/55/197390655.db2.gz JAQHYKCWEXDXAG-MLGOLLRUSA-N 1 0 316.361 0.305 50 70 DCIARO CCCCNC(=O)CN(C)c1cc(C2CC([NH3+])C2)nc(N)n1 ZINC000218477768 395842707 /nfs/dbraw/zinc/84/27/07/395842707.db2.gz HCQHBURWWAIUDN-UHFFFAOYSA-N 1 0 306.414 0.616 50 70 DCIARO C[NH+]1CCC(O)(CNC(=O)[C@@H](O)c2ccccc2Cl)CC1 ZINC000218714208 545940197 /nfs/dbraw/zinc/94/01/97/545940197.db2.gz UWJMXKRCYVFXHD-ZDUSSCGKSA-N 1 0 312.797 0.946 50 70 DCIARO Cc1cnn(C)c1CN1CC[N@@H+](C2CCOCC2)C[C@@H](O)C1 ZINC000217026422 395837928 /nfs/dbraw/zinc/83/79/28/395837928.db2.gz HZBIHDIAWVAEMF-HNNXBMFYSA-N 1 0 308.426 0.386 50 70 DCIARO O=C(CCn1cnnn1)N1CCCO[C@@H](C[NH+]2CCCCC2)C1 ZINC000217558968 279761652 /nfs/dbraw/zinc/76/16/52/279761652.db2.gz MDIJGTKJAVFEMX-AWEZNQCLSA-N 1 0 322.413 0.167 50 70 DCIARO Nc1ncccc1CN1CC[N@@H+](C2CCOCC2)C[C@@H](O)C1 ZINC000217772233 395840594 /nfs/dbraw/zinc/84/05/94/395840594.db2.gz VDTUEFOKSFPMJR-HNNXBMFYSA-N 1 0 306.410 0.321 50 70 DCIARO O=C(NCC[NH+]1CCC(O)CC1)[C@@H](O)c1ccc(Cl)cc1 ZINC000217342458 395838657 /nfs/dbraw/zinc/83/86/57/395838657.db2.gz BRGHILWDMNOARK-AWEZNQCLSA-N 1 0 312.797 0.946 50 70 DCIARO O=C(CC[NH+]1CCCCC1)N1CCN(c2ncc[nH]c2=O)CC1 ZINC000217651405 201520922 /nfs/dbraw/zinc/52/09/22/201520922.db2.gz GSPYRXYSWFXYHJ-UHFFFAOYSA-N 1 0 319.409 0.295 50 70 DCIARO O=C(N[C@H]1[C@H]2CCO[C@H]2[C@@H]1[NH+]1CCCC1)c1ncccc1O ZINC000218281968 284265404 /nfs/dbraw/zinc/26/54/04/284265404.db2.gz ZLPUNWPUXBWSLN-DZGBDDFRSA-N 1 0 303.362 0.769 50 70 DCIARO C[NH+](C)CCO[C@@H]1COCC[C@H]1NC(=O)c1ccncc1F ZINC000218217000 395841960 /nfs/dbraw/zinc/84/19/60/395841960.db2.gz UQEGTZFVQIFZIY-ZIAGYGMSSA-N 1 0 311.357 0.686 50 70 DCIARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)Cc1nc2ccccc2[nH]1 ZINC000218268952 395842297 /nfs/dbraw/zinc/84/22/97/395842297.db2.gz LOWFIAGKLZULEE-ITDAGMBRSA-N 1 0 314.389 0.939 50 70 DCIARO Cc1ccc(C(=O)N[C@@H]2COCC[C@@H]2OCC[NH+](C)C)n1C ZINC000218593826 257273778 /nfs/dbraw/zinc/27/37/78/257273778.db2.gz MGPSNOZPBFYNRZ-HIFRSBDPSA-N 1 0 309.410 0.799 50 70 DCIARO O=C(CCn1cncn1)N1CCCO[C@@H](C[NH+]2CCCC2)C1 ZINC000216969343 395837260 /nfs/dbraw/zinc/83/72/60/395837260.db2.gz OFBFPZSUDYRLBR-AWEZNQCLSA-N 1 0 307.398 0.382 50 70 DCIARO O=C(CCn1cnnn1)N1CCCO[C@H](C[NH+]2CCCCC2)C1 ZINC000217559054 395839198 /nfs/dbraw/zinc/83/91/98/395839198.db2.gz MDIJGTKJAVFEMX-CQSZACIVSA-N 1 0 322.413 0.167 50 70 DCIARO C[NH+]1CCC(O)(CNC(=O)[C@H](O)c2ccccc2Cl)CC1 ZINC000218714294 545940348 /nfs/dbraw/zinc/94/03/48/545940348.db2.gz UWJMXKRCYVFXHD-CYBMUJFWSA-N 1 0 312.797 0.946 50 70 DCIARO COc1ccc(CCC(=O)NC[C@@]2(O)CC[NH2+]C2)cc1OC ZINC000217633665 201520160 /nfs/dbraw/zinc/52/01/60/201520160.db2.gz LNRVNJATTFDTQK-MRXNPFEDSA-N 1 0 308.378 0.477 50 70 DCIARO COc1ccc(CCC(=O)NC[C@]2(O)CC[NH2+]C2)cc1OC ZINC000217633730 395839227 /nfs/dbraw/zinc/83/92/27/395839227.db2.gz LNRVNJATTFDTQK-INIZCTEOSA-N 1 0 308.378 0.477 50 70 DCIARO O[C@@H]1CN(c2ncnc3nc[nH]c32)CC[N@H+](Cc2ccco2)C1 ZINC000216966824 275059150 /nfs/dbraw/zinc/05/91/50/275059150.db2.gz IPFZKMHFECTRMR-NSHDSACASA-N 1 0 314.349 0.629 50 70 DCIARO CCS(=O)(=O)c1ccc(F)c(C(=O)N2CC[NH2+]CC2)c1 ZINC000159389691 396067638 /nfs/dbraw/zinc/06/76/38/396067638.db2.gz VMXPVQXYIDKCRI-UHFFFAOYSA-N 1 0 300.355 0.665 50 70 DCIARO Cc1cc(C(=O)N2CCN(Cc3nccn3C)CC2)cc(=O)[nH]1 ZINC000217132095 563713304 /nfs/dbraw/zinc/71/33/04/563713304.db2.gz CQCKDUBNPAEHOS-UHFFFAOYSA-N 1 0 315.377 0.375 50 70 DCIARO C[C@@H](CC(=O)N1CC[C@@H]([NH3+])C1)S(=O)(=O)c1ccc(F)cc1 ZINC000160213722 416007501 /nfs/dbraw/zinc/00/75/01/416007501.db2.gz UIZWKWKSRWSBJX-CMPLNLGQSA-N 1 0 314.382 0.938 50 70 DCIARO C[C@H](O)C(=O)N1CCN(CC[N@H+](C)Cc2ccc(F)cc2)CC1 ZINC000161308733 416011029 /nfs/dbraw/zinc/01/10/29/416011029.db2.gz QDYZOEGHTXVHKZ-AWEZNQCLSA-N 1 0 323.412 0.783 50 70 DCIARO Cc1nccc(C(=O)N[C@@H]2COCC[C@@H]2OCC[NH+](C)C)n1 ZINC000218018860 293625015 /nfs/dbraw/zinc/62/50/15/293625015.db2.gz NXEKQGCPJDEFEX-KGLIPLIRSA-N 1 0 308.382 0.251 50 70 DCIARO CC[C@@H](Cn1ccnc1)NC(=O)CN(C)C1CC[NH+](C)CC1 ZINC000218649511 545939954 /nfs/dbraw/zinc/93/99/54/545939954.db2.gz WCCWPPSLEBOGQF-AWEZNQCLSA-N 1 0 307.442 0.804 50 70 DCIARO C[C@]1(c2ccc(C(=O)N3CCC[C@H]3C[NH3+])cc2)NC(=O)NC1=O ZINC000160172837 197390376 /nfs/dbraw/zinc/39/03/76/197390376.db2.gz JAQHYKCWEXDXAG-BLLLJJGKSA-N 1 0 316.361 0.305 50 70 DCIARO CCS(=O)(=O)C[C@H](C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2[NH2+]1 ZINC000160093415 197385427 /nfs/dbraw/zinc/38/54/27/197385427.db2.gz DNNPNMJYUWLACF-CYDGBPFRSA-N 1 0 302.440 0.847 50 70 DCIARO CN(CC(=O)N1C[C@H]2CC[C@@H](C1)N(C)C2=O)Cc1cccnc1 ZINC000217354570 395838363 /nfs/dbraw/zinc/83/83/63/395838363.db2.gz IAYAWIHNQLOOSK-CABCVRRESA-N 1 0 316.405 0.593 50 70 DCIARO Nc1n[nH]c(C(=O)N[C@H]2COC[C@@H]2[NH+]2CCCCC2)c1Cl ZINC000218537375 333393886 /nfs/dbraw/zinc/39/38/86/333393886.db2.gz IGXOLTMENUTAJM-IUCAKERBSA-N 1 0 313.789 0.628 50 70 DCIARO Cc1c(C(=O)NCC[C@@H]2CCC(=O)N2CC[NH+](C)C)cnn1C ZINC000216980893 395837407 /nfs/dbraw/zinc/83/74/07/395837407.db2.gz ROPZQNWKCSVSKP-ZDUSSCGKSA-N 1 0 321.425 0.401 50 70 DCIARO Cn1cc(C(=O)N2CCCC[C@@H]2CC[NH+](C)C)c(=O)[nH]c1=O ZINC000217542597 395839395 /nfs/dbraw/zinc/83/93/95/395839395.db2.gz JCGQCVLSJDUHQC-LLVKDONJSA-N 1 0 308.382 0.020 50 70 DCIARO COCc1cccc(C(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2[NH+](C)C)n1 ZINC000218203377 395842273 /nfs/dbraw/zinc/84/22/73/395842273.db2.gz PYQBHDASOZZSIY-FAAHXZRKSA-N 1 0 305.378 0.675 50 70 DCIARO C[NH2+]C[C@@H]1CCCN1C(=O)CCn1nc2ccccn2c1=O ZINC000161171766 158355173 /nfs/dbraw/zinc/35/51/73/158355173.db2.gz IVAPSQCEXJHMBB-LBPRGKRZSA-N 1 0 303.366 0.097 50 70 DCIARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1nnc2n1CCCCC2 ZINC000218070721 416327601 /nfs/dbraw/zinc/32/76/01/416327601.db2.gz CNYWFFCPCKXQMP-YXCITZCRSA-N 1 0 319.409 0.452 50 70 DCIARO CN1CC[N@H+](C)[C@@H](CC(=O)NCCSc2ccccn2)C1 ZINC000217122696 563713000 /nfs/dbraw/zinc/71/30/00/563713000.db2.gz BTETYZGKIYESGQ-ZDUSSCGKSA-N 1 0 308.451 0.926 50 70 DCIARO CCc1c(C)nn(CCNC(=O)CN2CCC[N@H+](C)CC2)c1C ZINC000218615896 563716923 /nfs/dbraw/zinc/71/69/23/563716923.db2.gz ZUJUSSLWQISLAE-UHFFFAOYSA-N 1 0 321.469 0.816 50 70 DCIARO OC[C@H](O)c1cc2n(n1)CCC[N@H+](CCc1cscn1)C2 ZINC000217901678 395840464 /nfs/dbraw/zinc/84/04/64/395840464.db2.gz MCKCBXQLYKDBSW-AWEZNQCLSA-N 1 0 308.407 0.814 50 70 DCIARO COc1ccnc(N2CCC(C(=O)N3CCC[C@@H]3C[NH3+])CC2)n1 ZINC000160200797 416008024 /nfs/dbraw/zinc/00/80/24/416008024.db2.gz VDIFEMRPHFQRII-CYBMUJFWSA-N 1 0 319.409 0.651 50 70 DCIARO CS(=O)(=O)c1ccc(Cl)c(C(=O)N2CC[NH2+]CC2)c1 ZINC000159397806 396067614 /nfs/dbraw/zinc/06/76/14/396067614.db2.gz GVLNWGQDUWEQEJ-UHFFFAOYSA-N 1 0 302.783 0.789 50 70 DCIARO Cc1cc(C(=O)N2CC[C@H](N3CC[NH+](C)CC3)C2)nc(C)n1 ZINC000217087964 280336611 /nfs/dbraw/zinc/33/66/11/280336611.db2.gz UPAWUNKADXZPRK-AWEZNQCLSA-N 1 0 303.410 0.555 50 70 DCIARO Nc1nc(NCCN2CCCOC2=O)cc(C2CC([NH3+])C2)n1 ZINC000218746885 545940749 /nfs/dbraw/zinc/94/07/49/545940749.db2.gz RCYLONRIJXHCDQ-UHFFFAOYSA-N 1 0 306.370 0.518 50 70 DCIARO Nc1nc(NCC2(CO)CCOCC2)cc(C2CC([NH3+])C2)n1 ZINC000217987637 395840345 /nfs/dbraw/zinc/84/03/45/395840345.db2.gz CEUWGKOTZFWXTD-UHFFFAOYSA-N 1 0 307.398 0.465 50 70 DCIARO CN(C)C(=O)OCCN1CCN(C2C[C@H]3CC[C@@H](C2)[N@H+]3C)CC1 ZINC000159544307 396069381 /nfs/dbraw/zinc/06/93/81/396069381.db2.gz BAOSNZOZRPPPDB-XYPWUTKMSA-N 1 0 324.469 0.927 50 70 DCIARO OC[C@@H](O)c1cc2n(n1)CCC[N@H+](CCc1cscn1)C2 ZINC000217901623 395840481 /nfs/dbraw/zinc/84/04/81/395840481.db2.gz MCKCBXQLYKDBSW-CQSZACIVSA-N 1 0 308.407 0.814 50 70 DCIARO O=C(NCC[NH+]1CCC(O)CC1)[C@H](O)c1ccc(Cl)cc1 ZINC000217342536 395838489 /nfs/dbraw/zinc/83/84/89/395838489.db2.gz BRGHILWDMNOARK-CQSZACIVSA-N 1 0 312.797 0.946 50 70 DCIARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1cc(C(F)(F)F)n[nH]1 ZINC000218550856 333393844 /nfs/dbraw/zinc/39/38/44/333393844.db2.gz JWUDDKGMPWBMFS-PZNDFVKQSA-N 1 0 318.299 0.876 50 70 DCIARO [NH3+]C1CC(c2cc(N3CCN(c4ncccn4)CC3)ncn2)C1 ZINC000218062462 395841432 /nfs/dbraw/zinc/84/14/32/395841432.db2.gz IUGMZBXCCVZXBH-UHFFFAOYSA-N 1 0 311.393 0.798 50 70 DCIARO CCC[N@@H+]1CCN(CC(=O)NCc2ccccn2)C[C@@H](O)C1 ZINC000217448119 395839064 /nfs/dbraw/zinc/83/90/64/395839064.db2.gz YCWLNVNOPAHDOF-HNNXBMFYSA-N 1 0 306.410 0.086 50 70 DCIARO Cc1nc(NCC[NH+]2CCC(O)CC2)cc(C2CC(O)C2)n1 ZINC000218459108 395843170 /nfs/dbraw/zinc/84/31/70/395843170.db2.gz NPDOICRTNRALPH-UHFFFAOYSA-N 1 0 306.410 0.892 50 70 DCIARO CCCn1cnnc1CN(C)c1cc(C2CC([NH3+])C2)nc(N)n1 ZINC000218739164 545940316 /nfs/dbraw/zinc/94/03/16/545940316.db2.gz TXFIXXQSSGGQJH-UHFFFAOYSA-N 1 0 316.413 0.901 50 70 DCIARO CCOCC[N@@H+]1CCN(Cc2cc(C3CC3)n[nH]2)C[C@@H](O)C1 ZINC000217424813 395838495 /nfs/dbraw/zinc/83/84/95/395838495.db2.gz FBBPLNOZNUXCSV-HNNXBMFYSA-N 1 0 308.426 0.802 50 70 DCIARO O=C(NC1CCS(=O)(=O)CC1)[C@@H]1C[C@H]2CCCC[C@@H]2[NH2+]1 ZINC000217896813 295625214 /nfs/dbraw/zinc/62/52/14/295625214.db2.gz HISCHVSXBTYJSH-WXHSDQCUSA-N 1 0 300.424 0.601 50 70 DCIARO C[C@@H](O)C(=O)N1CCN(CC[N@H+](C)Cc2ccc(F)cc2)CC1 ZINC000161308868 416011257 /nfs/dbraw/zinc/01/12/57/416011257.db2.gz QDYZOEGHTXVHKZ-CQSZACIVSA-N 1 0 323.412 0.783 50 70 DCIARO C[C@H](CC(=O)N1CC[C@@H]([NH3+])C1)S(=O)(=O)c1ccc(F)cc1 ZINC000160213874 256588081 /nfs/dbraw/zinc/58/80/81/256588081.db2.gz UIZWKWKSRWSBJX-ZYHUDNBSSA-N 1 0 314.382 0.938 50 70 DCIARO Nc1cccc(C(=O)N2CCC([N@@H+]3CCC[C@@H](O)C3)CC2)n1 ZINC000216944122 395837166 /nfs/dbraw/zinc/83/71/66/395837166.db2.gz BCOOFEFKFGKLFW-CYBMUJFWSA-N 1 0 304.394 0.725 50 70 DCIARO O=C(CSCC[NH+]1CCCC1)N1CCn2nc(CO)cc2C1 ZINC000218778067 545940504 /nfs/dbraw/zinc/94/05/04/545940504.db2.gz JUQJWNCYQPJQJR-UHFFFAOYSA-N 1 0 324.450 0.547 50 70 DCIARO C[C@H](CCC(=O)NCCSc1nc[nH]n1)[NH+]1CCOCC1 ZINC000218311991 395842378 /nfs/dbraw/zinc/84/23/78/395842378.db2.gz LQPCBHBPOVTOBQ-LLVKDONJSA-N 1 0 313.427 0.514 50 70 DCIARO COCC[N@@H+]1CC[C@H](CN(C)C(=O)c2[nH]nc(N)c2Cl)C1 ZINC000217791140 395840384 /nfs/dbraw/zinc/84/03/84/395840384.db2.gz OANFUQJIMWQBLM-SECBINFHSA-N 1 0 315.805 0.686 50 70 DCIARO C[C@@H]1CN(S(=O)(=O)NC[C@@H]([NH3+])c2ccccc2)C[C@@H](C)O1 ZINC000217840353 257240551 /nfs/dbraw/zinc/24/05/51/257240551.db2.gz OQMRTSYLFSENPN-YRGRVCCFSA-N 1 0 313.423 0.630 50 70 DCIARO CCc1nccn1CCC(=O)N1C[C@H]2CCC[C@@H](C1)NC2=O ZINC000217177382 563713227 /nfs/dbraw/zinc/71/32/27/563713227.db2.gz MUPFMKWMCHZOGU-OLZOCXBDSA-N 1 0 304.394 0.963 50 70 DCIARO CCc1nc(C)ccc1OCC(=O)NCc1c[nH]c(=O)[nH]c1=O ZINC000217398064 395838703 /nfs/dbraw/zinc/83/87/03/395838703.db2.gz JFCWXFZGBYLLBG-UHFFFAOYSA-N 1 0 318.333 0.024 50 70 DCIARO Nc1n[nH]c(CNC(=O)[C@@H]2CCC[N@@H+]2Cc2ccccc2)n1 ZINC000218501701 395843055 /nfs/dbraw/zinc/84/30/55/395843055.db2.gz MHQPQCFTRSCSLX-LBPRGKRZSA-N 1 0 300.366 0.668 50 70 DCIARO Cn1c(CO)nnc1[C@@H]1CCCN(C(=O)C[NH+]2CCCC2)C1 ZINC000217784849 395840879 /nfs/dbraw/zinc/84/08/79/395840879.db2.gz JJPOVCNRWHQESZ-GFCCVEGCSA-N 1 0 307.398 0.109 50 70 DCIARO C[NH+](C)CCO[C@@H]1COCC[C@H]1NC(=O)c1ccc(CO)o1 ZINC000218271129 395842132 /nfs/dbraw/zinc/84/21/32/395842132.db2.gz HOTRPZCMDRBBHZ-TZMCWYRMSA-N 1 0 312.366 0.237 50 70 DCIARO [NH3+]C[C@@H]1CCCN1C(=O)CCn1cnc2ccccc2c1=O ZINC000160281609 197397352 /nfs/dbraw/zinc/39/73/52/197397352.db2.gz XYICBDQOQDIEBY-LBPRGKRZSA-N 1 0 300.362 0.736 50 70 DCIARO COCCn1cncc1CN1CCCn2nc(CO)cc2C1 ZINC000217386069 395838481 /nfs/dbraw/zinc/83/84/81/395838481.db2.gz JATDWPWQKXPASW-UHFFFAOYSA-N 1 0 305.382 0.624 50 70 DCIARO C[C@@]1(c2ccc(C(=O)N3CCC[C@H]3C[NH3+])cc2)NC(=O)NC1=O ZINC000160172728 197390957 /nfs/dbraw/zinc/39/09/57/197390957.db2.gz JAQHYKCWEXDXAG-LRDDRELGSA-N 1 0 316.361 0.305 50 70 DCIARO C[C@@H]1CN(S(=O)(=O)NC[C@@H]([NH3+])c2ccccc2)C[C@H](C)O1 ZINC000217840448 257240434 /nfs/dbraw/zinc/24/04/34/257240434.db2.gz OQMRTSYLFSENPN-MBNYWOFBSA-N 1 0 313.423 0.630 50 70 DCIARO Cc1cc(N2CCCN(C(=O)C3=NNC(=O)CC3)CC2)cc[nH+]1 ZINC000217444822 395839409 /nfs/dbraw/zinc/83/94/09/395839409.db2.gz CZXPTFLGFWKWBA-UHFFFAOYSA-N 1 0 315.377 0.695 50 70 DCIARO Cc1cn2cc(C(=O)N3CCn4nc(CO)cc4C3)ccc2n1 ZINC000217161138 563713286 /nfs/dbraw/zinc/71/32/86/563713286.db2.gz VSHHLXSPRFRGFA-UHFFFAOYSA-N 1 0 311.345 0.988 50 70 DCIARO O=C(NC1CC[NH+](C2CCOCC2)CC1)c1cccc(=O)[nH]1 ZINC000218345589 201537393 /nfs/dbraw/zinc/53/73/93/201537393.db2.gz DVGCHTOPEYPJBF-UHFFFAOYSA-N 1 0 305.378 0.748 50 70 DCIARO CC(C)[C@@H](NC(=O)CN1CCC[N@H+](C)CC1)c1ncnn1C ZINC000218290118 395842239 /nfs/dbraw/zinc/84/22/39/395842239.db2.gz DUHMVFQSQCRADA-CQSZACIVSA-N 1 0 308.430 0.266 50 70 DCIARO