smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(Br)cn2cc(CNC(=O)[C@@H]3C[N@@H+]4CCN3CCC4)[nH+]c12 ZINC000329564689 532808861 /nfs/dbraw/zinc/80/88/61/532808861.db2.gz KGMKIJXKKRKBQC-HNNXBMFYSA-N 2 2 392.301 2.252 20 30 GEEDLP Cc1cc(Br)cn2cc(CNC(=O)[C@@H]3C[N@H+]4CCN3CCC4)[nH+]c12 ZINC000329564689 532808864 /nfs/dbraw/zinc/80/88/64/532808864.db2.gz KGMKIJXKKRKBQC-HNNXBMFYSA-N 2 2 392.301 2.252 20 30 GEEDLP C#CC[NH+]1CCC(C(=O)NCc2cn3cc(Br)cc(C)c3[nH+]2)CC1 ZINC000274181646 532843596 /nfs/dbraw/zinc/84/35/96/532843596.db2.gz JPPTZPIBZDEFNC-UHFFFAOYSA-N 2 2 389.297 2.367 20 30 GEEDLP CN1CC[NH+](C[C@H]2CCC[C@@]3(CCN(c4[nH+]ccc5[nH]cc(C#N)c54)C3)O2)CC1 ZINC001164888749 721428591 /nfs/dbraw/zinc/42/85/91/721428591.db2.gz AQJDRGHEUQKSHT-GCJKJVERSA-N 2 2 394.523 2.200 20 30 GEEDLP C=CCOc1c(Br)cc(C[NH2+]C[C@@H]2C[NH2+]CCN2C)cc1OCC ZINC000414964756 532836205 /nfs/dbraw/zinc/83/62/05/532836205.db2.gz MTZKDTGWEYSKAY-HNNXBMFYSA-N 2 2 398.345 2.406 20 30 GEEDLP C#CCOc1ccc(Br)cc1C[NH2+]CCC[NH+]1CCC(O)CC1 ZINC000238136279 645450138 /nfs/dbraw/zinc/45/01/38/645450138.db2.gz SUGSXFNQUMMZGS-UHFFFAOYSA-N 2 2 381.314 2.398 20 30 GEEDLP C#C[C@@H](NC(=O)NCC[N@@H+](C)CCC[NH+](C)C)c1ccc(Br)cc1 ZINC000820610646 653777892 /nfs/dbraw/zinc/77/78/92/653777892.db2.gz CKTYFQYCWAUMPM-QGZVFWFLSA-N 2 2 395.345 2.306 20 30 GEEDLP C#C[C@@H](NC(=O)NCC[N@H+](C)CCC[NH+](C)C)c1ccc(Br)cc1 ZINC000820610646 653777894 /nfs/dbraw/zinc/77/78/94/653777894.db2.gz CKTYFQYCWAUMPM-QGZVFWFLSA-N 2 2 395.345 2.306 20 30 GEEDLP O=C(C[N@H+]1CCSC[C@@H]1CO)Nc1cccc(C[NH+]2CCSCC2)c1 ZINC000329610143 532809532 /nfs/dbraw/zinc/80/95/32/532809532.db2.gz BYNUFMRQLLMAOJ-KRWDZBQOSA-N 2 2 381.567 2.233 20 30 GEEDLP O=C(C[N@@H+]1CCSC[C@@H]1CO)Nc1cccc(C[NH+]2CCSCC2)c1 ZINC000329610143 532809534 /nfs/dbraw/zinc/80/95/34/532809534.db2.gz BYNUFMRQLLMAOJ-KRWDZBQOSA-N 2 2 381.567 2.233 20 30 GEEDLP C[NH+](C)Cc1ccc(C(N)=[NH+]OCCCOc2ccc(-c3nn[nH]n3)cc2)cc1 ZINC000821587274 606178357 /nfs/dbraw/zinc/17/83/57/606178357.db2.gz OKAOYSGWVVZXSJ-UHFFFAOYSA-N 2 2 395.467 2.034 20 30 GEEDLP CN(c1cc(C#N)c(Br)cn1)[C@@H]1CC[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000603293634 651477754 /nfs/dbraw/zinc/47/77/54/651477754.db2.gz TWOLALSKVFSHHL-OAHLLOKOSA-N 2 2 378.318 2.320 20 30 GEEDLP CN(c1cc(C#N)c(Br)cn1)[C@@H]1CC[N@H+](C2CC[NH+](C)CC2)C1 ZINC000603293634 651477756 /nfs/dbraw/zinc/47/77/56/651477756.db2.gz TWOLALSKVFSHHL-OAHLLOKOSA-N 2 2 378.318 2.320 20 30 GEEDLP C[N@@H+]1CCN(C2CC[NH+](Cc3ccc(C#N)cc3Br)CC2)C(=O)C1 ZINC000374755353 532517808 /nfs/dbraw/zinc/51/78/08/532517808.db2.gz QGSCWBNMIVZKBT-UHFFFAOYSA-N 2 2 391.313 2.059 20 30 GEEDLP C[N@H+]1CCN(C2CC[NH+](Cc3ccc(C#N)cc3Br)CC2)C(=O)C1 ZINC000374755353 532517813 /nfs/dbraw/zinc/51/78/13/532517813.db2.gz QGSCWBNMIVZKBT-UHFFFAOYSA-N 2 2 391.313 2.059 20 30 GEEDLP C[NH+]=C(NCc1c[nH+]c(N(C)C)n1C)N(C)Cc1ccccc1Br ZINC000262824504 645646752 /nfs/dbraw/zinc/64/67/52/645646752.db2.gz XVNYWRBRUAXRAP-UHFFFAOYSA-N 2 2 393.333 2.456 20 30 GEEDLP C[NH+]1CCN(c2ncc(C=[NH+]NCc3ccc(Br)cc3)cn2)CC1 ZINC000755682837 652472311 /nfs/dbraw/zinc/47/23/11/652472311.db2.gz LCNCLXOKKNZJBB-UHFFFAOYSA-N 2 2 389.301 2.115 20 30 GEEDLP CN(CC[N@H+](C)C1CC[NH+](C)CC1)C(=O)c1ccc(Br)cc1C#N ZINC000294998998 532395450 /nfs/dbraw/zinc/39/54/50/532395450.db2.gz VOPHQYPDGQWFBE-UHFFFAOYSA-N 2 2 393.329 2.419 20 30 GEEDLP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)C(=O)c1ccc(Br)cc1C#N ZINC000294998998 532395455 /nfs/dbraw/zinc/39/54/55/532395455.db2.gz VOPHQYPDGQWFBE-UHFFFAOYSA-N 2 2 393.329 2.419 20 30 GEEDLP C#CC[N@@H+](C)CCC[NH2+][C@H](C)c1cc(S(N)(=O)=O)c(Cl)cc1Cl ZINC000294904323 532388740 /nfs/dbraw/zinc/38/87/40/532388740.db2.gz FSUKEFNYOWCWMP-LLVKDONJSA-N 2 2 378.325 2.247 20 30 GEEDLP C#CC[N@H+](C)CCC[NH2+][C@H](C)c1cc(S(N)(=O)=O)c(Cl)cc1Cl ZINC000294904323 532388746 /nfs/dbraw/zinc/38/87/46/532388746.db2.gz FSUKEFNYOWCWMP-LLVKDONJSA-N 2 2 378.325 2.247 20 30 GEEDLP C=CCOc1c(Br)cc(C[NH2+]C[C@@H]2C[NH2+]CCCO2)cc1OC ZINC000415041647 532837563 /nfs/dbraw/zinc/83/75/63/532837563.db2.gz PRDUSPXKKDAZKM-AWEZNQCLSA-N 2 2 385.302 2.491 20 30 GEEDLP C#CC[N@@H+](C)CCC[NH2+]Cc1cc(Br)ccc1O[C@@H](C)C(=O)NC ZINC000883131195 653829849 /nfs/dbraw/zinc/82/98/49/653829849.db2.gz NPMMAFVSHBMMSR-AWEZNQCLSA-N 2 2 396.329 2.007 20 30 GEEDLP C#CC[N@H+](C)CCC[NH2+]Cc1cc(Br)ccc1O[C@@H](C)C(=O)NC ZINC000883131195 653829851 /nfs/dbraw/zinc/82/98/51/653829851.db2.gz NPMMAFVSHBMMSR-AWEZNQCLSA-N 2 2 396.329 2.007 20 30 GEEDLP C#CCOc1ccc(Br)cc1C[NH2+]C1(CCO)CC[NH+](C)CC1 ZINC000848558064 653987673 /nfs/dbraw/zinc/98/76/73/653987673.db2.gz NXANQFFWDCNHQE-UHFFFAOYSA-N 2 2 381.314 2.398 20 30 GEEDLP CN(c1ncc(Br)cc1C#N)[C@@H]1CC[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000590690254 532382500 /nfs/dbraw/zinc/38/25/00/532382500.db2.gz XJBRYLSLGKDOCO-MRXNPFEDSA-N 2 2 378.318 2.320 20 30 GEEDLP CN(c1ncc(Br)cc1C#N)[C@@H]1CC[N@H+](C2CC[NH+](C)CC2)C1 ZINC000590690254 532382504 /nfs/dbraw/zinc/38/25/04/532382504.db2.gz XJBRYLSLGKDOCO-MRXNPFEDSA-N 2 2 378.318 2.320 20 30 GEEDLP Cc1cc(Br)cn2cc(CCNC(=[NH2+])NC[C@H]3CCCO3)[nH+]c12 ZINC000262364972 645629082 /nfs/dbraw/zinc/62/90/82/645629082.db2.gz JYZLHAQJRIFMPH-CQSZACIVSA-N 2 2 380.290 2.031 20 30 GEEDLP C=CCOc1c(Br)cc(CN2CC[N@H+](C)C[C@@H]2C[NH3+])cc1OCC ZINC000576280174 652102683 /nfs/dbraw/zinc/10/26/83/652102683.db2.gz VXCGHACBXHUPJR-HNNXBMFYSA-N 2 2 398.345 2.487 20 30 GEEDLP C=CCOc1c(Br)cc(CN2CC[N@@H+](C)C[C@@H]2C[NH3+])cc1OCC ZINC000576280174 652102695 /nfs/dbraw/zinc/10/26/95/652102695.db2.gz VXCGHACBXHUPJR-HNNXBMFYSA-N 2 2 398.345 2.487 20 30 GEEDLP C=CCOc1ccc(Br)cc1NC(=O)N1CC[N@@H+](C)C[C@H]1C[NH3+] ZINC000562765321 532482214 /nfs/dbraw/zinc/48/22/14/532482214.db2.gz KABLHPBXDHFBSQ-CYBMUJFWSA-N 2 2 383.290 2.121 20 30 GEEDLP C=CCOc1ccc(Br)cc1NC(=O)N1CC[N@H+](C)C[C@H]1C[NH3+] ZINC000562765321 532482219 /nfs/dbraw/zinc/48/22/19/532482219.db2.gz KABLHPBXDHFBSQ-CYBMUJFWSA-N 2 2 383.290 2.121 20 30 GEEDLP C=CCOc1c(Br)cc(CN2CC[N@H+](C)C[C@H]2C[NH3+])cc1OC ZINC000514861482 650581305 /nfs/dbraw/zinc/58/13/05/650581305.db2.gz IPZJOKIAAVJTJR-CQSZACIVSA-N 2 2 384.318 2.097 20 30 GEEDLP C=CCOc1c(Br)cc(CN2CC[N@@H+](C)C[C@H]2C[NH3+])cc1OC ZINC000514861482 650581307 /nfs/dbraw/zinc/58/13/07/650581307.db2.gz IPZJOKIAAVJTJR-CQSZACIVSA-N 2 2 384.318 2.097 20 30 GEEDLP C=CCOC[C@H]1CCC[C@]12CN(c1cccc(N3CC[NH+](C)CC3)[nH+]1)CCO2 ZINC001164974617 722168740 /nfs/dbraw/zinc/16/87/40/722168740.db2.gz GKYKACFOLHHINW-KNQAVFIVSA-N 2 2 386.540 2.412 20 30 GEEDLP C=CCOc1c(Br)cc(C[NH2+]C[C@H]2C[NH2+]CCN2C)cc1OCC ZINC000414964758 532836145 /nfs/dbraw/zinc/83/61/45/532836145.db2.gz MTZKDTGWEYSKAY-OAHLLOKOSA-N 2 2 398.345 2.406 20 30 GEEDLP C#CCC[NH+]1CCN(c2c(-c3nn[nH]n3)c[nH+]c3ccc(OC(F)F)cc32)CC1 ZINC000823846087 608376724 /nfs/dbraw/zinc/37/67/24/608376724.db2.gz YSIULAJSPDDLDA-UHFFFAOYSA-N 2 2 399.405 2.162 20 30 GEEDLP C=CCOc1c(Br)cc(C[NH2+]C[C@](C)(O)C[NH+](C)C)cc1OC ZINC000131358128 532196873 /nfs/dbraw/zinc/19/68/73/532196873.db2.gz TVTPEOGATYPIEA-KRWDZBQOSA-N 2 2 387.318 2.425 20 30 GEEDLP C=CCOc1c(Br)cc(C[NH2+]C[C@H]2C[NH2+]CCO2)cc1OCC ZINC000415097647 532837699 /nfs/dbraw/zinc/83/76/99/532837699.db2.gz UBMLWDQZNUDOFA-CQSZACIVSA-N 2 2 385.302 2.491 20 30 GEEDLP CSCCNC(=S)N[NH+]=Cc1ccccc1N(C)C1CC[NH+](C)CC1 ZINC000769601752 653165341 /nfs/dbraw/zinc/16/53/41/653165341.db2.gz IDWIHJMLXMVWIZ-UHFFFAOYSA-N 2 2 379.599 2.378 20 30 GEEDLP C[NH+]=C(NCCn1cc[nH+]c1)N[C@H]1CCN(c2ccccc2Br)C1 ZINC000262816174 645646039 /nfs/dbraw/zinc/64/60/39/645646039.db2.gz RWQKGGQPTRQAPY-AWEZNQCLSA-N 2 2 391.317 2.090 20 30 GEEDLP C[NH+]1CCC([N@@H+]2CC[C@H](NC(=O)c3ccc(Br)cc3C#N)C2)CC1 ZINC000590635487 532379177 /nfs/dbraw/zinc/37/91/77/532379177.db2.gz NYONQTRFZRTMGH-HNNXBMFYSA-N 2 2 391.313 2.219 20 30 GEEDLP C[NH+]1CCC([N@H+]2CC[C@H](NC(=O)c3ccc(Br)cc3C#N)C2)CC1 ZINC000590635487 532379180 /nfs/dbraw/zinc/37/91/80/532379180.db2.gz NYONQTRFZRTMGH-HNNXBMFYSA-N 2 2 391.313 2.219 20 30 GEEDLP Cc1cc(Br)cn2cc(CCNC(=[NH2+])NC[C@@H]3CCCO3)[nH+]c12 ZINC000262364965 645628989 /nfs/dbraw/zinc/62/89/89/645628989.db2.gz JYZLHAQJRIFMPH-AWEZNQCLSA-N 2 2 380.290 2.031 20 30 GEEDLP C#C[C@H](NC(=O)NCC[N@@H+](C)CCC[NH+](C)C)c1ccc(Br)cc1 ZINC000820610645 653777907 /nfs/dbraw/zinc/77/79/07/653777907.db2.gz CKTYFQYCWAUMPM-KRWDZBQOSA-N 2 2 395.345 2.306 20 30 GEEDLP C#C[C@H](NC(=O)NCC[N@H+](C)CCC[NH+](C)C)c1ccc(Br)cc1 ZINC000820610645 653777909 /nfs/dbraw/zinc/77/79/09/653777909.db2.gz CKTYFQYCWAUMPM-KRWDZBQOSA-N 2 2 395.345 2.306 20 30 GEEDLP Cc1cc(Br)cn2cc(CNC(=O)[C@H]3C[N@@H+]4CCN3CCC4)[nH+]c12 ZINC000329564692 532808606 /nfs/dbraw/zinc/80/86/06/532808606.db2.gz KGMKIJXKKRKBQC-OAHLLOKOSA-N 2 2 392.301 2.252 20 30 GEEDLP Cc1cc(Br)cn2cc(CNC(=O)[C@H]3C[N@H+]4CCN3CCC4)[nH+]c12 ZINC000329564692 532808610 /nfs/dbraw/zinc/80/86/10/532808610.db2.gz KGMKIJXKKRKBQC-OAHLLOKOSA-N 2 2 392.301 2.252 20 30 GEEDLP O=C(C[N@H+]1CCSC[C@H]1CO)Nc1cccc(C[NH+]2CCSCC2)c1 ZINC000329610144 532809202 /nfs/dbraw/zinc/80/92/02/532809202.db2.gz BYNUFMRQLLMAOJ-QGZVFWFLSA-N 2 2 381.567 2.233 20 30 GEEDLP O=C(C[N@@H+]1CCSC[C@H]1CO)Nc1cccc(C[NH+]2CCSCC2)c1 ZINC000329610144 532809204 /nfs/dbraw/zinc/80/92/04/532809204.db2.gz BYNUFMRQLLMAOJ-QGZVFWFLSA-N 2 2 381.567 2.233 20 30 GEEDLP CN(CC[N@H+](C)C1CC[NH+](C)CC1)C(=O)c1cccc(C#N)c1Br ZINC000448975312 650027825 /nfs/dbraw/zinc/02/78/25/650027825.db2.gz ODBMLPLUKZFVBN-UHFFFAOYSA-N 2 2 393.329 2.419 20 30 GEEDLP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)C(=O)c1cccc(C#N)c1Br ZINC000448975312 650027826 /nfs/dbraw/zinc/02/78/26/650027826.db2.gz ODBMLPLUKZFVBN-UHFFFAOYSA-N 2 2 393.329 2.419 20 30 GEEDLP Cc1[nH+]c(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)ccc1CC#N ZINC001164745213 720850280 /nfs/dbraw/zinc/85/02/80/720850280.db2.gz MUFVDMUWQKATIS-QHAWAJNXSA-N 2 2 391.523 2.427 20 30 GEEDLP Cc1[nH+]c(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)ccc1CC#N ZINC001164745213 720850282 /nfs/dbraw/zinc/85/02/82/720850282.db2.gz MUFVDMUWQKATIS-QHAWAJNXSA-N 2 2 391.523 2.427 20 30 GEEDLP Cc1[nH+]c(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)ccc1CC#N ZINC001164745211 720850402 /nfs/dbraw/zinc/85/04/02/720850402.db2.gz MUFVDMUWQKATIS-PCCBWWKXSA-N 2 2 391.523 2.427 20 30 GEEDLP Cc1[nH+]c(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)ccc1CC#N ZINC001164745211 720850404 /nfs/dbraw/zinc/85/04/04/720850404.db2.gz MUFVDMUWQKATIS-PCCBWWKXSA-N 2 2 391.523 2.427 20 30 GEEDLP CN(c1cc(C#N)c(Br)cn1)[C@H]1CC[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000603293633 651477737 /nfs/dbraw/zinc/47/77/37/651477737.db2.gz TWOLALSKVFSHHL-HNNXBMFYSA-N 2 2 378.318 2.320 20 30 GEEDLP CN(c1cc(C#N)c(Br)cn1)[C@H]1CC[N@H+](C2CC[NH+](C)CC2)C1 ZINC000603293633 651477740 /nfs/dbraw/zinc/47/77/40/651477740.db2.gz TWOLALSKVFSHHL-HNNXBMFYSA-N 2 2 378.318 2.320 20 30 GEEDLP C#CC[N@@H+](C)CCC[NH2+]Cc1cc(Br)ccc1O[C@H](C)C(=O)NC ZINC000883131196 653829929 /nfs/dbraw/zinc/82/99/29/653829929.db2.gz NPMMAFVSHBMMSR-CQSZACIVSA-N 2 2 396.329 2.007 20 30 GEEDLP C#CC[N@H+](C)CCC[NH2+]Cc1cc(Br)ccc1O[C@H](C)C(=O)NC ZINC000883131196 653829932 /nfs/dbraw/zinc/82/99/32/653829932.db2.gz NPMMAFVSHBMMSR-CQSZACIVSA-N 2 2 396.329 2.007 20 30 GEEDLP Cc1[nH+]c(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)ccc1CC#N ZINC001164745212 720850496 /nfs/dbraw/zinc/85/04/96/720850496.db2.gz MUFVDMUWQKATIS-PWRODBHTSA-N 2 2 391.523 2.427 20 30 GEEDLP Cc1[nH+]c(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)ccc1CC#N ZINC001164745212 720850498 /nfs/dbraw/zinc/85/04/98/720850498.db2.gz MUFVDMUWQKATIS-PWRODBHTSA-N 2 2 391.523 2.427 20 30 GEEDLP C=CCOc1ccc(Br)cc1NC(=O)N1CC[N@@H+](C)C[C@@H]1C[NH3+] ZINC000562765322 532481761 /nfs/dbraw/zinc/48/17/61/532481761.db2.gz KABLHPBXDHFBSQ-ZDUSSCGKSA-N 2 2 383.290 2.121 20 30 GEEDLP C=CCOc1ccc(Br)cc1NC(=O)N1CC[N@H+](C)C[C@@H]1C[NH3+] ZINC000562765322 532481768 /nfs/dbraw/zinc/48/17/68/532481768.db2.gz KABLHPBXDHFBSQ-ZDUSSCGKSA-N 2 2 383.290 2.121 20 30 GEEDLP C=CCOc1c(Br)cc(CN2CC[N@H+](C)C[C@@H]2C[NH3+])cc1OC ZINC000514861481 650581258 /nfs/dbraw/zinc/58/12/58/650581258.db2.gz IPZJOKIAAVJTJR-AWEZNQCLSA-N 2 2 384.318 2.097 20 30 GEEDLP C=CCOc1c(Br)cc(CN2CC[N@@H+](C)C[C@@H]2C[NH3+])cc1OC ZINC000514861481 650581259 /nfs/dbraw/zinc/58/12/59/650581259.db2.gz IPZJOKIAAVJTJR-AWEZNQCLSA-N 2 2 384.318 2.097 20 30 GEEDLP C[NH+]1CCC([N@@H+]2CC[C@@H](NC(=O)c3ccc(Br)cc3C#N)C2)CC1 ZINC000590635488 532379196 /nfs/dbraw/zinc/37/91/96/532379196.db2.gz NYONQTRFZRTMGH-OAHLLOKOSA-N 2 2 391.313 2.219 20 30 GEEDLP C[NH+]1CCC([N@H+]2CC[C@@H](NC(=O)c3ccc(Br)cc3C#N)C2)CC1 ZINC000590635488 532379199 /nfs/dbraw/zinc/37/91/99/532379199.db2.gz NYONQTRFZRTMGH-OAHLLOKOSA-N 2 2 391.313 2.219 20 30 GEEDLP C[NH+]=C(NCc1c[nH+]c(N(C)C)n1C)N(C)Cc1ccc(Br)cc1 ZINC000262782106 645645318 /nfs/dbraw/zinc/64/53/18/645645318.db2.gz LHGYOMJHKJIBRV-UHFFFAOYSA-N 2 2 393.333 2.456 20 30 GEEDLP C=CCOC[C@@H]1CCC[C@@]12CN(c1cccc(N3CC[NH+](C)CC3)[nH+]1)CCO2 ZINC001164974620 722168549 /nfs/dbraw/zinc/16/85/49/722168549.db2.gz GKYKACFOLHHINW-SIKLNZKXSA-N 2 2 386.540 2.412 20 30 GEEDLP C=CCOc1c(Br)cc(C[NH2+]C[C@H]2C[NH2+]CCN2C)cc1OC ZINC000414959440 532835932 /nfs/dbraw/zinc/83/59/32/532835932.db2.gz FMUHMABKPFHPBA-CQSZACIVSA-N 2 2 384.318 2.016 20 30 GEEDLP C[NH+](C)C1CC[NH+](CCNC(=O)Nc2ccc(C#N)c(Br)c2)CC1 ZINC000287235792 532787498 /nfs/dbraw/zinc/78/74/98/532787498.db2.gz OGWKRYDUXKPDCU-UHFFFAOYSA-N 2 2 394.317 2.468 20 30 GEEDLP C=CCOc1c(Br)cc(C[NH2+]C[C@@H]2C[NH2+]CCN2C)cc1OC ZINC000414959439 532835914 /nfs/dbraw/zinc/83/59/14/532835914.db2.gz FMUHMABKPFHPBA-AWEZNQCLSA-N 2 2 384.318 2.016 20 30 GEEDLP Cc1[nH+]c(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)ccc1CC#N ZINC001164745210 720850093 /nfs/dbraw/zinc/85/00/93/720850093.db2.gz MUFVDMUWQKATIS-NJDAHSKKSA-N 2 2 391.523 2.427 20 30 GEEDLP Cc1[nH+]c(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)ccc1CC#N ZINC001164745210 720850096 /nfs/dbraw/zinc/85/00/96/720850096.db2.gz MUFVDMUWQKATIS-NJDAHSKKSA-N 2 2 391.523 2.427 20 30 GEEDLP C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@@H]2CCN3c2[nH+]ccc3[nH]cc(C#N)c32)CC1 ZINC001164830323 720333450 /nfs/dbraw/zinc/33/34/50/720333450.db2.gz POBJSGLFBFURCS-OALUTQOASA-N 2 2 392.507 2.346 20 30 GEEDLP C=CCOC[C@H]1CCC[C@@]12CN(c1cccc(N3CC[NH+](C)CC3)[nH+]1)CCO2 ZINC001164974614 722168696 /nfs/dbraw/zinc/16/86/96/722168696.db2.gz GKYKACFOLHHINW-DENIHFKCSA-N 2 2 386.540 2.412 20 30 GEEDLP CN(c1ncc(Br)cc1C#N)[C@H]1CC[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000590690250 532381904 /nfs/dbraw/zinc/38/19/04/532381904.db2.gz XJBRYLSLGKDOCO-INIZCTEOSA-N 2 2 378.318 2.320 20 30 GEEDLP CN(c1ncc(Br)cc1C#N)[C@H]1CC[N@H+](C2CC[NH+](C)CC2)C1 ZINC000590690250 532381906 /nfs/dbraw/zinc/38/19/06/532381906.db2.gz XJBRYLSLGKDOCO-INIZCTEOSA-N 2 2 378.318 2.320 20 30 GEEDLP C=C(C[NH+](C)C)C(=O)N(CCn1cc[nH+]c1)Cc1ccc(Br)o1 ZINC000804269281 654303813 /nfs/dbraw/zinc/30/38/13/654303813.db2.gz UFIKLYYBCSIKEL-UHFFFAOYSA-N 2 2 381.274 2.385 20 30 GEEDLP CCC[NH+]1CCN(c2ccccc2C=[NH+]NC(=S)NCCSC)CC1 ZINC000769601703 653165231 /nfs/dbraw/zinc/16/52/31/653165231.db2.gz HMRZNHOVMPZVTF-UHFFFAOYSA-N 2 2 379.599 2.380 20 30 GEEDLP CN1CC[NH+](C[C@@H]2CCC[C@@]3(CCN(c4[nH+]ccc5[nH]cc(C#N)c54)C3)O2)CC1 ZINC001164888747 721428721 /nfs/dbraw/zinc/42/87/21/721428721.db2.gz AQJDRGHEUQKSHT-AVRDEDQJSA-N 2 2 394.523 2.200 20 30 GEEDLP Cc1cc(Br)cn2cc(CCNC(=[NH2+])N3CCSCC3)[nH+]c12 ZINC000262369677 645629165 /nfs/dbraw/zinc/62/91/65/645629165.db2.gz LGANTANBLZFLNR-UHFFFAOYSA-N 2 2 382.331 2.311 20 30 GEEDLP C=CCOc1c(Br)cc(CN2CC[N@H+](C)C[C@H]2C[NH3+])cc1OCC ZINC000576280175 652102853 /nfs/dbraw/zinc/10/28/53/652102853.db2.gz VXCGHACBXHUPJR-OAHLLOKOSA-N 2 2 398.345 2.487 20 30 GEEDLP C=CCOc1c(Br)cc(CN2CC[N@@H+](C)C[C@H]2C[NH3+])cc1OCC ZINC000576280175 652102858 /nfs/dbraw/zinc/10/28/58/652102858.db2.gz VXCGHACBXHUPJR-OAHLLOKOSA-N 2 2 398.345 2.487 20 30 GEEDLP C[NH+]1CCC([NH+]2CCC(NC(=O)Nc3nc(Cl)c(C#N)s3)CC2)CC1 ZINC000888417504 654082702 /nfs/dbraw/zinc/08/27/02/654082702.db2.gz HTLMSIDTDDAPKQ-UHFFFAOYSA-N 2 2 382.921 2.348 20 30 GEEDLP C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@H]2CCN3c2[nH+]ccc3[nH]cc(C#N)c32)CC1 ZINC001164830325 720333187 /nfs/dbraw/zinc/33/31/87/720333187.db2.gz POBJSGLFBFURCS-RBUKOAKNSA-N 2 2 392.507 2.346 20 30 GEEDLP CN1CC[NH+](C[C@H]2CCC[C@]3(CCN(c4[nH+]ccc5[nH]cc(C#N)c54)C3)O2)CC1 ZINC001164888752 721428424 /nfs/dbraw/zinc/42/84/24/721428424.db2.gz AQJDRGHEUQKSHT-XMSQKQJNSA-N 2 2 394.523 2.200 20 30 GEEDLP C[NH+](C)CCOCc1ncn2c1CN(c1[nH+]ccc3[nH]cc(C#N)c31)CCC2 ZINC001165001886 722255504 /nfs/dbraw/zinc/25/55/04/722255504.db2.gz IFDRXVWUOOIOIN-UHFFFAOYSA-N 2 2 379.468 2.120 20 30 GEEDLP C=CCOc1c(Br)cc(C[NH2+]C[C@@](C)(O)C[NH+](C)C)cc1OC ZINC000131357920 532196524 /nfs/dbraw/zinc/19/65/24/532196524.db2.gz TVTPEOGATYPIEA-QGZVFWFLSA-N 2 2 387.318 2.425 20 30 GEEDLP CN(C)C(=O)[C@@H]1CCC[N@@H+]1CCC[NH2+]Cc1cc(C#N)ccc1Br ZINC000921649176 654298667 /nfs/dbraw/zinc/29/86/67/654298667.db2.gz CWWYCUYKKUNWBK-KRWDZBQOSA-N 2 2 393.329 2.353 20 30 GEEDLP CN(C)C(=O)[C@@H]1CCC[N@H+]1CCC[NH2+]Cc1cc(C#N)ccc1Br ZINC000921649176 654298672 /nfs/dbraw/zinc/29/86/72/654298672.db2.gz CWWYCUYKKUNWBK-KRWDZBQOSA-N 2 2 393.329 2.353 20 30 GEEDLP C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@H]2CCN3c2[nH+]ccc3[nH]cc(C#N)c32)CC1 ZINC001164830326 720333051 /nfs/dbraw/zinc/33/30/51/720333051.db2.gz POBJSGLFBFURCS-RTBURBONSA-N 2 2 392.507 2.346 20 30 GEEDLP C[NH+]=C(NCCn1cc[nH+]c1)N[C@@H]1CCN(c2ccccc2Br)C1 ZINC000262816176 645646261 /nfs/dbraw/zinc/64/62/61/645646261.db2.gz RWQKGGQPTRQAPY-CQSZACIVSA-N 2 2 391.317 2.090 20 30 GEEDLP CN(C)C(=O)[C@H]1CCC[N@@H+]1CCC[NH2+]Cc1cc(C#N)ccc1Br ZINC000921649181 654298705 /nfs/dbraw/zinc/29/87/05/654298705.db2.gz CWWYCUYKKUNWBK-QGZVFWFLSA-N 2 2 393.329 2.353 20 30 GEEDLP CN(C)C(=O)[C@H]1CCC[N@H+]1CCC[NH2+]Cc1cc(C#N)ccc1Br ZINC000921649181 654298711 /nfs/dbraw/zinc/29/87/11/654298711.db2.gz CWWYCUYKKUNWBK-QGZVFWFLSA-N 2 2 393.329 2.353 20 30 GEEDLP CN1CC[NH+](C[C@@H]2CCC[C@]3(CCN(c4[nH+]ccc5[nH]cc(C#N)c54)C3)O2)CC1 ZINC001164888751 721428307 /nfs/dbraw/zinc/42/83/07/721428307.db2.gz AQJDRGHEUQKSHT-PGRDOPGGSA-N 2 2 394.523 2.200 20 30 GEEDLP C#CC[N@@H+](C)CCC[NH2+][C@@H](C)c1cc(S(N)(=O)=O)c(Cl)cc1Cl ZINC000294904327 532388983 /nfs/dbraw/zinc/38/89/83/532388983.db2.gz FSUKEFNYOWCWMP-NSHDSACASA-N 2 2 378.325 2.247 20 30 GEEDLP C#CC[N@H+](C)CCC[NH2+][C@@H](C)c1cc(S(N)(=O)=O)c(Cl)cc1Cl ZINC000294904327 532388989 /nfs/dbraw/zinc/38/89/89/532388989.db2.gz FSUKEFNYOWCWMP-NSHDSACASA-N 2 2 378.325 2.247 20 30 GEEDLP C[NH+](C)CCC[N@H+](C)CCNC(=O)Nc1ccc(C#N)c(Br)c1 ZINC000596906033 532609160 /nfs/dbraw/zinc/60/91/60/532609160.db2.gz YZICEVKWJFCCAW-UHFFFAOYSA-N 2 2 382.306 2.326 20 30 GEEDLP C[NH+](C)CCC[N@@H+](C)CCNC(=O)Nc1ccc(C#N)c(Br)c1 ZINC000596906033 532609164 /nfs/dbraw/zinc/60/91/64/532609164.db2.gz YZICEVKWJFCCAW-UHFFFAOYSA-N 2 2 382.306 2.326 20 30 GEEDLP C=CCOc1c(Br)cc(C[NH2+]C[C@@H]2C[NH2+]CCO2)cc1OCC ZINC000415097646 532837666 /nfs/dbraw/zinc/83/76/66/532837666.db2.gz UBMLWDQZNUDOFA-AWEZNQCLSA-N 2 2 385.302 2.491 20 30 GEEDLP C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@@H]2CCN3c2[nH+]ccc3[nH]cc(C#N)c32)CC1 ZINC001164830321 720333160 /nfs/dbraw/zinc/33/31/60/720333160.db2.gz POBJSGLFBFURCS-MOPGFXCFSA-N 2 2 392.507 2.346 20 30 GEEDLP C=CCOC[C@@H]1CCC[C@]12CN(c1cccc(N3CC[NH+](C)CC3)[nH+]1)CCO2 ZINC001164974623 722168599 /nfs/dbraw/zinc/16/85/99/722168599.db2.gz GKYKACFOLHHINW-UGKGYDQZSA-N 2 2 386.540 2.412 20 30 GEEDLP C=CCOc1c(Br)cc(C[NH2+]C[C@H]2C[NH2+]CCCO2)cc1OC ZINC000415041652 532837267 /nfs/dbraw/zinc/83/72/67/532837267.db2.gz PRDUSPXKKDAZKM-CQSZACIVSA-N 2 2 385.302 2.491 20 30 GEEDLP C[NH+]=C(NCCn1cc[nH+]c1)N[C@H]1CCN(c2ccc(Br)cc2)C1 ZINC000262864096 645647429 /nfs/dbraw/zinc/64/74/29/645647429.db2.gz BRNNEQZSDHVGDV-HNNXBMFYSA-N 2 2 391.317 2.090 20 30 GEEDLP C[NH+]=C(NCCn1cc[nH+]c1)N[C@@H]1CCN(c2ccc(Br)cc2)C1 ZINC000262864100 645647586 /nfs/dbraw/zinc/64/75/86/645647586.db2.gz BRNNEQZSDHVGDV-OAHLLOKOSA-N 2 2 391.317 2.090 20 30 GEEDLP