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([N-][C@H]1CC[C@@H](C(F)(F)F)N(C(=O)c2ccc(N3CCOCC3)c(F)c2)C1)C(F)(F)F ZINC001279303676 1059981896 /nfs/dbraw/zinc/98/18/96/1059981896.db2.gz QZPWJZMZNWPXDU-WFASDCNBSA-N -1 0 471.373 2.876 20 30 JFEDRM C#CCCCn1c(-c2cc(Br)c[nH]2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001286337336 1060091623 /nfs/dbraw/zinc/09/16/23/1060091623.db2.gz DWBOINQWEZZSIP-UHFFFAOYSA-N -1 0 452.316 2.984 20 30 JFEDRM CC[C@H](c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CCCNC(C)=O)c1ccccc1 ZINC001291874800 1064493368 /nfs/dbraw/zinc/49/33/68/1064493368.db2.gz KFMRZPHRIHXZAZ-NRFANRHFSA-N -1 0 459.554 2.881 20 30 JFEDRM CCC(CC)NC(=O)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CC1(OC)CCCC1 ZINC001292075739 1064755961 /nfs/dbraw/zinc/75/59/61/1064755961.db2.gz IJUQDSQWIOIKFD-UHFFFAOYSA-N -1 0 467.574 2.691 20 30 JFEDRM CCC(CC)NC(=O)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CC1CC(F)(F)C1 ZINC001292076710 1064757958 /nfs/dbraw/zinc/75/79/58/1064757958.db2.gz SLZIEQRBQYNAAP-UHFFFAOYSA-N -1 0 459.501 2.777 20 30 JFEDRM CCc1nc(Cn2c([C@H](C)OCCOC)nnc2N2CCc3[n-]c(=O)c(C#N)cc3C2)cs1 ZINC001292738852 1065500509 /nfs/dbraw/zinc/50/05/09/1065500509.db2.gz UENAXKBVFDJMIU-AWEZNQCLSA-N -1 0 469.571 2.604 20 30 JFEDRM C=CCNC(=O)Cn1c(-c2cccc(OC)c2)nnc1N(CC)Cc1nc(=O)c2sccc2[n-]1 ZINC001286780518 1060923085 /nfs/dbraw/zinc/92/30/85/1060923085.db2.gz XGIMJGPGCOKUNI-UHFFFAOYSA-N -1 0 479.566 2.993 20 30 JFEDRM C=CCNC(=O)Cn1c([C@@H](C)Oc2cccc(C)c2C)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001286780566 1060923141 /nfs/dbraw/zinc/92/31/41/1060923141.db2.gz OPUFHZRJJTUUDZ-GOSISDBHSA-N -1 0 487.564 2.872 20 30 JFEDRM CC(=O)NCCCn1c(-c2ccc(Br)cc2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001286950372 1061681051 /nfs/dbraw/zinc/68/10/51/1061681051.db2.gz YSXQMHDPRAQTFU-UHFFFAOYSA-N -1 0 496.369 2.769 20 30 JFEDRM N#Cc1cn(CCC(=O)NCC2(c3cccc(Br)c3)CCCCC2)c(=O)[n-]c1=O ZINC001294222743 1061732794 /nfs/dbraw/zinc/73/27/94/1061732794.db2.gz BLMGBZQVPUSORC-UHFFFAOYSA-N -1 0 459.344 2.991 20 30 JFEDRM N#Cc1ccc(CN2CCN(C(=O)c3cccc([N-]S(=O)(=O)C(F)(F)F)c3)CC2)cc1 ZINC001290045530 1061762834 /nfs/dbraw/zinc/76/28/34/1061762834.db2.gz HNZNADKSBCPFCS-UHFFFAOYSA-N -1 0 452.458 2.778 20 30 JFEDRM CC(C)(C)NC(=O)CCn1c(Cc2ccccc2F)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001287045541 1062024010 /nfs/dbraw/zinc/02/40/10/1062024010.db2.gz MZICKUCGBWRQPW-UHFFFAOYSA-N -1 0 477.544 2.848 20 30 JFEDRM N#Cc1c(F)cccc1N1CCN(C(=O)c2cccc([N-]S(=O)(=O)C(F)(F)F)c2)CC1 ZINC001290465924 1062250685 /nfs/dbraw/zinc/25/06/85/1062250685.db2.gz QRVDMHNZFGDSMR-UHFFFAOYSA-N -1 0 456.421 2.921 20 30 JFEDRM CC(C)[C@](C)(O)Cn1c(Cc2ccc(F)cc2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001287150497 1062520637 /nfs/dbraw/zinc/52/06/37/1062520637.db2.gz LECPBEZVCZMBON-XMMPIXPASA-N -1 0 450.518 2.950 20 30 JFEDRM CC(C)Cc1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CC1CN(C(=O)OC(C)(C)C)C1 ZINC001287432298 1062868733 /nfs/dbraw/zinc/86/87/33/1062868733.db2.gz LNUIFMANVNIWIY-UHFFFAOYSA-N -1 0 467.574 2.878 20 30 JFEDRM N#Cc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nncs3)cc2)cnc1C(F)(F)F ZINC001295156023 1062978115 /nfs/dbraw/zinc/97/81/15/1062978115.db2.gz WRCXCXCVIIYCES-UHFFFAOYSA-N -1 0 454.415 2.877 20 30 JFEDRM CCC(CC)NC(=O)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CC1CCC(OC)CC1 ZINC001292077143 1064759110 /nfs/dbraw/zinc/75/91/10/1064759110.db2.gz WPXHWNPIBUYDHW-UHFFFAOYSA-N -1 0 481.601 2.937 20 30 JFEDRM COC(=O)c1[n-]n(-c2ccc(C#N)cc2)c(=O)c1CCOC(=O)c1cccc(-n2ccc(C)n2)c1 ZINC001263376513 1059481244 /nfs/dbraw/zinc/48/12/44/1059481244.db2.gz AQQFZLMYIJZKDT-UHFFFAOYSA-N -1 0 471.473 2.718 20 30 JFEDRM Cc1cc(=NC(=O)[C@@H](CCCCC#N)NC(=O)OC(C)(C)C)nc2nc(C(F)(F)F)[n-]n21 ZINC001264293143 1059562127 /nfs/dbraw/zinc/56/21/27/1059562127.db2.gz AVAWNKKSXOASPI-GFCCVEGCSA-N -1 0 455.441 2.789 20 30 JFEDRM Cc1ccc(-c2nnc(N3CCc4[n-]c(=O)c(C#N)cc4C3)n2CCN(C)CC(F)(F)F)o1 ZINC001289578639 1061225866 /nfs/dbraw/zinc/22/58/66/1061225866.db2.gz XKVQINJSICPGFM-UHFFFAOYSA-N -1 0 461.448 2.876 20 30 JFEDRM CC(C)(C)C(=O)NCCn1c(Cc2ccccc2F)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001286986444 1061862340 /nfs/dbraw/zinc/86/23/40/1061862340.db2.gz PDXNKSIVLCSYRH-UHFFFAOYSA-N -1 0 477.544 2.705 20 30 JFEDRM CCC(CC)NC(=O)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1Cc1cc(F)ccc1OC ZINC001292077103 1064758763 /nfs/dbraw/zinc/75/87/63/1064758763.db2.gz VXPZUGGQEOZVQY-UHFFFAOYSA-N -1 0 493.543 2.927 20 30 JFEDRM CC[C@@H](Cn1c(C(=O)NCc2ccc(Cl)cc2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1)OC ZINC001292163494 1064949543 /nfs/dbraw/zinc/94/95/43/1064949543.db2.gz OJVPOUDLOFLRIV-IBGZPJMESA-N -1 0 495.971 2.821 20 30 JFEDRM CCc1ccccc1OCc1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CC[S@](=O)CC ZINC001292601177 1065323810 /nfs/dbraw/zinc/32/38/10/1065323810.db2.gz QUBRZYBAIYDBLC-UUWRZZSWSA-N -1 0 480.594 2.723 20 30 JFEDRM C=C(C)COCCn1c(COc2ccccc2OC)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001286613080 1060725617 /nfs/dbraw/zinc/72/56/17/1060725617.db2.gz PSTSRMQEYXIWPU-UHFFFAOYSA-N -1 0 476.537 2.993 20 30 JFEDRM CCCNC(=O)Cn1c(-c2ccc(Br)cc2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001294882629 1062595911 /nfs/dbraw/zinc/59/59/11/1062595911.db2.gz ZVYHKICKANHSKA-UHFFFAOYSA-N -1 0 496.369 2.769 20 30 JFEDRM CCc1nc(Cn2c([C@@H](C)OCCOC)nnc2N2CCc3[n-]c(=O)c(C#N)cc3C2)cs1 ZINC001292738853 1065500580 /nfs/dbraw/zinc/50/05/80/1065500580.db2.gz UENAXKBVFDJMIU-CQSZACIVSA-N -1 0 469.571 2.604 20 30 JFEDRM Cc1cc(C#N)c(=O)[n-]c1C(=O)NCC(C)(C)S(=O)(=O)c1ccc(Br)cc1 ZINC001293487504 1066024072 /nfs/dbraw/zinc/02/40/72/1066024072.db2.gz GSPBVGOYHWZKLU-UHFFFAOYSA-N -1 0 452.330 2.712 20 30 JFEDRM Cc1cc(=NC(=O)[C@H](CCCCC#N)NC(=O)OC(C)(C)C)nc2nc(C(F)(F)F)[n-]n21 ZINC001264293145 1059562112 /nfs/dbraw/zinc/56/21/12/1059562112.db2.gz AVAWNKKSXOASPI-LBPRGKRZSA-N -1 0 455.441 2.789 20 30 JFEDRM N#Cc1ccc(Cn2cnc([N-]C(=O)c3sccc3S(=O)(=O)N3CCCCC3)n2)cc1 ZINC001265539282 1059881834 /nfs/dbraw/zinc/88/18/34/1059881834.db2.gz DAZBAWOWYQAPMU-UHFFFAOYSA-N -1 0 456.553 2.686 20 30 JFEDRM CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2ncc(Br)cc2[O-])cc1 ZINC001291651271 1064204656 /nfs/dbraw/zinc/20/46/56/1064204656.db2.gz ZDGSTXLFPWFKMK-QNGOZBTKSA-N -1 0 453.318 2.615 20 30 JFEDRM Cc1ccc(-c2nnc(N3CCc4[n-]c(=O)c(C#N)cc4C3)n2CC[S@](=O)C(C)(C)C)o1 ZINC001289577175 1061223307 /nfs/dbraw/zinc/22/33/07/1061223307.db2.gz NIKYAYVVLKQUGD-YTTGMZPUSA-N -1 0 454.556 2.929 20 30 JFEDRM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)C#CC2CC2)ccc1N1CCOCC1 ZINC001290096722 1061829014 /nfs/dbraw/zinc/82/90/14/1061829014.db2.gz LKYPFGNWHIRXCO-UHFFFAOYSA-N -1 0 455.536 2.685 20 30 JFEDRM CC(C)(C)CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001287040935 1062007634 /nfs/dbraw/zinc/00/76/34/1062007634.db2.gz KHSNMZNFXPGZSQ-OAHLLOKOSA-N -1 0 458.588 2.541 20 30 JFEDRM N#C[C@H](c1ccccc1)N1CCN(C(=O)c2cccc([N-]S(=O)(=O)C(F)(F)F)c2)CC1 ZINC001290343655 1062060194 /nfs/dbraw/zinc/06/01/94/1062060194.db2.gz QVDQAUFBSCEPDL-GOSISDBHSA-N -1 0 452.458 2.971 20 30 JFEDRM CC(C)C(=O)NCCCn1c(CC2CCCC2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001287129694 1062411051 /nfs/dbraw/zinc/41/10/51/1062411051.db2.gz AZUSUCBKSZJCPR-UHFFFAOYSA-N -1 0 451.575 2.708 20 30 JFEDRM CC[C@@H](C)NC(=O)CCn1c(Cc2ccccc2F)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001291818838 1064356284 /nfs/dbraw/zinc/35/62/84/1064356284.db2.gz WKNYJIXHRYKRFQ-MRXNPFEDSA-N -1 0 477.544 2.848 20 30 JFEDRM CC[C@@H](Cn1c(-c2cc(Br)c[nH]2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1)OC ZINC001292178616 1064968647 /nfs/dbraw/zinc/96/86/47/1064968647.db2.gz FLKPBUVBIFMKBJ-HNNXBMFYSA-N -1 0 472.347 2.996 20 30 JFEDRM O=C([N-][C@H]1CC[C@@H](C(F)(F)F)N(C(=O)c2c(C(F)F)nc3cnccn32)C1)C(F)(F)F ZINC001279302623 1059981341 /nfs/dbraw/zinc/98/13/41/1059981341.db2.gz DYLHBFITYACFNM-YUMQZZPRSA-N -1 0 459.297 2.881 20 30 JFEDRM C=CCNC(=O)Cn1c([C@H](C)Oc2cccc(C)c2C)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001286780568 1060923442 /nfs/dbraw/zinc/92/34/42/1060923442.db2.gz OPUFHZRJJTUUDZ-SFHVURJKSA-N -1 0 487.564 2.872 20 30 JFEDRM C=CCNC(=O)Cn1c(-c2ccc(OC)cc2)nnc1N(CC)Cc1nc(=O)c2sccc2[n-]1 ZINC001286784075 1060937060 /nfs/dbraw/zinc/93/70/60/1060937060.db2.gz VVNFFAJVOGNAHR-UHFFFAOYSA-N -1 0 479.566 2.993 20 30 JFEDRM Cc1ccc(-c2nnc(N3CCc4[n-]c(=O)c(C#N)cc4C3)n2CC[S@@](=O)C(C)(C)C)o1 ZINC001289577174 1061223444 /nfs/dbraw/zinc/22/34/44/1061223444.db2.gz NIKYAYVVLKQUGD-JGCGQSQUSA-N -1 0 454.556 2.929 20 30 JFEDRM CCCCOCCn1c(Cc2csc(C)n2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001294411197 1061977841 /nfs/dbraw/zinc/97/78/41/1061977841.db2.gz VEXVQAIVVXCIEY-UHFFFAOYSA-N -1 0 453.572 2.986 20 30 JFEDRM CC(C)[C@@](C)(O)Cn1c(COc2ccc(F)cc2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001287152820 1062527294 /nfs/dbraw/zinc/52/72/94/1062527294.db2.gz IATPLBBBNLTMHK-DEOSSOPVSA-N -1 0 466.517 2.938 20 30 JFEDRM CC[C@@H](C)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CC1CCN(C(=O)OC)CC1 ZINC001291524486 1064075033 /nfs/dbraw/zinc/07/50/33/1064075033.db2.gz NNPWOGZAHLCPEA-OAHLLOKOSA-N -1 0 453.547 2.805 20 30 JFEDRM CCC(CC)NC(=O)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1C[C@@](C)(O)c1ccccc1 ZINC001292076459 1064757995 /nfs/dbraw/zinc/75/79/95/1064757995.db2.gz QKXHVBNAGXDZEI-AREMUKBSSA-N -1 0 489.580 2.639 20 30 JFEDRM CC[C@H](Cn1c(COc2ccc(F)cc2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1)OC ZINC001292254007 1065036588 /nfs/dbraw/zinc/03/65/88/1065036588.db2.gz HIGLUVNKGOHVJF-GOSISDBHSA-N -1 0 452.490 2.956 20 30 JFEDRM CCC(O)(CC)Cn1c(COc2ccccc2OC)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001292294264 1065066016 /nfs/dbraw/zinc/06/60/16/1065066016.db2.gz SSKREDXECSDJAH-UHFFFAOYSA-N -1 0 478.553 2.952 20 30 JFEDRM Cc1cc(C)nc(-n2[n-]c(C(=O)Nc3ccccc3SC[C@H](C)C#N)c(CCO)c2=O)n1 ZINC001293233954 1065892365 /nfs/dbraw/zinc/89/23/65/1065892365.db2.gz GHNGUGNHZYGSJP-CYBMUJFWSA-N -1 0 452.540 2.611 20 30 JFEDRM N#Cc1cccc(N2CCOC[C@@]3(CCCN(C(F)(F)c4cc(Cl)nnc4C(=O)[O-])C3)C2)n1 ZINC001164663108 719359305 /nfs/dbraw/zinc/35/93/05/719359305.db2.gz CGGPTGORPKMRQX-FQEVSTJZSA-N -1 0 478.887 2.763 20 30 JFEDRM N#Cc1ccc(Cn2cnc([N-]C(=O)c3c(F)ccc(S(=O)(=O)CC4CC4)c3F)n2)cc1 ZINC001265540965 1059883150 /nfs/dbraw/zinc/88/31/50/1059883150.db2.gz MEXITNWHYZQWIB-UHFFFAOYSA-N -1 0 457.462 2.912 20 30 JFEDRM C=CCNC(=O)Cn1c(-c2ccc(C)o2)nnc1N(CC)Cc1nc(=O)c2sccc2[n-]1 ZINC001286782922 1060931497 /nfs/dbraw/zinc/93/14/97/1060931497.db2.gz HTCQHMOHIFIRLG-UHFFFAOYSA-N -1 0 453.528 2.886 20 30 JFEDRM CCCNC(=O)Cn1c(-c2ccccc2Cl)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001294889943 1062615099 /nfs/dbraw/zinc/61/50/99/1062615099.db2.gz DGFYFJSMSYBNPY-UHFFFAOYSA-N -1 0 451.918 2.660 20 30 JFEDRM CC(C)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CCCS(=O)(=O)c1ccccc1 ZINC001287203512 1062647181 /nfs/dbraw/zinc/64/71/81/1062647181.db2.gz LIPJBVRVWLVBHJ-UHFFFAOYSA-N -1 0 466.567 2.800 20 30 JFEDRM CC(C)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CCc1nccc(C(F)(F)F)n1 ZINC001287204111 1062649551 /nfs/dbraw/zinc/64/95/51/1062649551.db2.gz RZBSSNJCKOMXSY-UHFFFAOYSA-N -1 0 458.448 2.988 20 30 JFEDRM 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