smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cccc(N2CCOC[C@@]3(CCCN([C@H](F)Oc4cncc(Cl)n4)C3)C2)n1 ZINC001164664254 719359297 /nfs/dbraw/zinc/35/92/97/719359297.db2.gz NMDJRNQLFYZKMK-PMACEKPBSA-N 0 0 432.887 2.648 20 30 IFEDRN N#Cc1ccc(N2C[C@@]3(COCCN(C(F)(F)c4cccnc4Cl)C3)OCC2=O)cc1 ZINC001164691168 719780154 /nfs/dbraw/zinc/78/01/54/719780154.db2.gz MRDJSZXOQZTDSA-FQEVSTJZSA-N 0 0 448.857 2.790 20 30 IFEDRN CC(C)(c1ccnc(Cl)c1)N1CCOC[C@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1 ZINC001164694791 719785009 /nfs/dbraw/zinc/78/50/09/719785009.db2.gz HDQRCKNKPZXXFB-HSZRJFAPSA-N 0 0 440.931 2.976 20 30 IFEDRN COC(=O)[C@@]1(C)C[C@@H](N2CCOCC2)CCN1c1nc2ccccc2c(Cl)c1C#N ZINC001164702839 719867055 /nfs/dbraw/zinc/86/70/55/719867055.db2.gz IZPIKZCFBNHYPE-OYHNWAKOSA-N 0 0 428.920 2.993 20 30 IFEDRN COC(=O)[C@@]1(C)C[C@H](N2CCOCC2)CCN1c1nc2ccccc2c(Cl)c1C#N ZINC001164702834 719867075 /nfs/dbraw/zinc/86/70/75/719867075.db2.gz IZPIKZCFBNHYPE-IVZQSRNASA-N 0 0 428.920 2.993 20 30 IFEDRN N#Cc1cc(Cl)nc(C(F)(F)N2CCO[C@@H]3[C@H](OCC(=O)N4CCCC4)CC[C@@H]32)c1 ZINC001164710425 720083533 /nfs/dbraw/zinc/08/35/33/720083533.db2.gz IMFJUFPJQLEGOV-KHYOSLBOSA-N 0 0 440.878 2.527 20 30 IFEDRN Cn1cccc1C(=O)N[C@@H]1CN(C(F)(F)c2ccc(C#N)c(Cl)n2)[C@H]2CCCO[C@H]12 ZINC001164773069 721062648 /nfs/dbraw/zinc/06/26/48/721062648.db2.gz RKBROOQRGGPLFA-JKIFEVAISA-N 0 0 435.862 2.656 20 30 IFEDRN Cn1cccc1C(=O)N[C@@H]1CN(C(F)(F)c2cc(Cl)nc(C#N)c2)[C@H]2CCCO[C@@H]12 ZINC001164772633 721064345 /nfs/dbraw/zinc/06/43/45/721064345.db2.gz QBUVLESWYQTPCD-VKJFTORMSA-N 0 0 435.862 2.656 20 30 IFEDRN N#Cc1ccc(Cl)nc1C(F)(F)N1C[C@@H]2COC[C@H](C(=O)NCc3ccco3)[C@@H]2C1 ZINC001164761047 721253464 /nfs/dbraw/zinc/25/34/64/721253464.db2.gz HCLGJBCZLNCWBP-BMFZPTHFSA-N 0 0 436.846 2.760 20 30 IFEDRN N#Cc1cc(C(F)(F)N2C[C@@H]3COC[C@H](C(=O)NCc4ccco4)[C@@H]3C2)cc(Cl)n1 ZINC001164760177 721253834 /nfs/dbraw/zinc/25/38/34/721253834.db2.gz CSQKRVYHCGIMME-JLZZUVOBSA-N 0 0 436.846 2.760 20 30 IFEDRN N#Cc1cc(Cl)nc(C(F)(F)N2C[C@@H]3COC[C@H](C(=O)NCc4ccco4)[C@@H]3C2)c1 ZINC001164760745 721254325 /nfs/dbraw/zinc/25/43/25/721254325.db2.gz GQJGPYRKCXGSJY-BMFZPTHFSA-N 0 0 436.846 2.760 20 30 IFEDRN N#Cc1c(Cl)nc(Cl)cc1C(F)(F)N1C[C@H]2OCCN(c3cnccn3)[C@H]2C1 ZINC001164760283 721259472 /nfs/dbraw/zinc/25/94/72/721259472.db2.gz DGAROYQHSREGBL-QWHCGFSZSA-N 0 0 427.242 2.689 20 30 IFEDRN N#Cc1c(Cl)nc(Cl)cc1C(F)(F)N1C[C@@H]2OCCN(c3cnccn3)[C@H]2C1 ZINC001164760284 721259550 /nfs/dbraw/zinc/25/95/50/721259550.db2.gz DGAROYQHSREGBL-STQMWFEESA-N 0 0 427.242 2.689 20 30 IFEDRN N#Cc1c(Cl)nccc1C(F)(F)N1C[C@@H]2OCC[C@@H]2[C@@H](C(=O)NCc2cccnc2)C1 ZINC001164882015 721301212 /nfs/dbraw/zinc/30/12/12/721301212.db2.gz ZGAANTCKJBJYDA-HFTRVMKXSA-N 0 0 447.873 2.704 20 30 IFEDRN N#Cc1cc(C(F)(F)N2C[C@@H]3OCC[C@H]3[C@@H](C(=O)NCc3cccnc3)C2)cc(Cl)n1 ZINC001164881075 721302632 /nfs/dbraw/zinc/30/26/32/721302632.db2.gz UORIPPHUZCVERS-BZSNNMDCSA-N 0 0 447.873 2.704 20 30 IFEDRN N#Cc1cc(C(F)(F)N2C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3C2)cnc1Cl ZINC001164880268 721307848 /nfs/dbraw/zinc/30/78/48/721307848.db2.gz QCSQQFSUQXGKRQ-GJZGRUSLSA-N 0 0 438.887 2.908 20 30 IFEDRN N#Cc1ccc(Cl)nc1C(F)(F)N1C[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2C1 ZINC001164876154 721307922 /nfs/dbraw/zinc/30/79/22/721307922.db2.gz GAUFKQMXVWGRAZ-GJZGRUSLSA-N 0 0 438.887 2.908 20 30 IFEDRN N#Cc1c(Cl)nccc1C(F)(F)N1CC[C@@H]2OCC[C@H](C(=O)N3CCCO3)[C@H]2C1 ZINC001164790873 721479237 /nfs/dbraw/zinc/47/92/37/721479237.db2.gz HCSOSGYSBQUAJX-BJJXKVORSA-N 0 0 426.851 2.547 20 30 IFEDRN N#Cc1c(Cl)nccc1C(F)(F)N1CC[C@@H]2OCC[C@@H](C(=O)N3CCCO3)[C@H]2C1 ZINC001164790879 721479240 /nfs/dbraw/zinc/47/92/40/721479240.db2.gz HCSOSGYSBQUAJX-XPKDYRNWSA-N 0 0 426.851 2.547 20 30 IFEDRN CSc1nc(Cl)c(C#N)c(N2C[C@H](N(C)Cc3cccnc3)[C@H]3OCCC[C@@H]32)n1 ZINC001164795312 721524147 /nfs/dbraw/zinc/52/41/47/721524147.db2.gz MFNWSXFCWJZWOD-ULQDDVLXSA-N 0 0 430.965 2.987 20 30 IFEDRN Cc1nc(N(C)C)nc2c1COC[C@@]21CCN(C(F)(F)c2ccc(Cl)nc2C#N)C1 ZINC001164803836 721606067 /nfs/dbraw/zinc/60/60/67/721606067.db2.gz WMPGOZRXIVFANR-IBGZPJMESA-N 0 0 434.878 2.994 20 30 IFEDRN Cc1nc(N(C)C)nc2c1COC[C@]21CCN(C(F)(F)c2cnc(Cl)cc2C#N)C1 ZINC001164800986 721606566 /nfs/dbraw/zinc/60/65/66/721606566.db2.gz FLAHSXXDIIPNRJ-LJQANCHMSA-N 0 0 434.878 2.994 20 30 IFEDRN Cc1nc(N(C)C)nc2c1COC[C@@]21CCN(C(F)(F)c2cnc(Cl)cc2C#N)C1 ZINC001164800981 721606593 /nfs/dbraw/zinc/60/65/93/721606593.db2.gz FLAHSXXDIIPNRJ-IBGZPJMESA-N 0 0 434.878 2.994 20 30 IFEDRN N#Cc1ccc(-c2ccncc2)nc1N1CCO[C@@]2(C1)COCCN(Cc1cccnc1)C2 ZINC001164913506 721792939 /nfs/dbraw/zinc/79/29/39/721792939.db2.gz DWVJBRAOTWQYLB-VWLOTQADSA-N 0 0 442.523 2.518 20 30 IFEDRN COc1ccc(CN2C(=O)CO[C@@H]3CN(C(F)(F)c4ccc(C#N)c(Cl)n4)C[C@H]32)cc1 ZINC001165016980 721794417 /nfs/dbraw/zinc/79/44/17/721794417.db2.gz DTRWBBYZHNQYAO-IAGOWNOFSA-N 0 0 448.857 2.776 20 30 IFEDRN COc1ccc(CN2C(=O)CO[C@H]3CN(C(F)(F)c4ccc(C#N)c(Cl)n4)C[C@@H]32)cc1 ZINC001165016984 721794430 /nfs/dbraw/zinc/79/44/30/721794430.db2.gz DTRWBBYZHNQYAO-IRXDYDNUSA-N 0 0 448.857 2.776 20 30 IFEDRN COc1ccc(CN2C(=O)CO[C@@H]3CN(C(F)(F)c4ccnc(Cl)c4C#N)C[C@H]32)cc1 ZINC001165024193 721794475 /nfs/dbraw/zinc/79/44/75/721794475.db2.gz QXCOJNYLRIPYDF-QZTJIDSGSA-N 0 0 448.857 2.776 20 30 IFEDRN Cc1nc(CN2CCOC[C@@]3(CN(c4nc(Cl)c(F)cc4C#N)CCO3)C2)cs1 ZINC001164918489 721822840 /nfs/dbraw/zinc/82/28/40/721822840.db2.gz DYKBALKNGLTFFN-IBGZPJMESA-N 0 0 437.928 2.619 20 30 IFEDRN Cc1nc(CN2CCOC[C@]3(CN(c4cc(C#N)c5ccccc5n4)CCO3)C2)cs1 ZINC001164920646 721832066 /nfs/dbraw/zinc/83/20/66/721832066.db2.gz GWJYZBSTJZHOOM-HSZRJFAPSA-N 0 0 435.553 2.979 20 30 IFEDRN Cc1nc(CN2CCOC[C@@]3(CN(c4ncc(CC#N)cc4Cl)CCO3)C2)cs1 ZINC001164927787 721833365 /nfs/dbraw/zinc/83/33/65/721833365.db2.gz VUNQBSBUMWXFON-FQEVSTJZSA-N 0 0 433.965 2.674 20 30 IFEDRN COCCN1CCO[C@H]2CN(C(F)(F)c3cc(Cl)nc(Cl)c3C#N)CC[C@H]2C1=O ZINC001164922547 721841641 /nfs/dbraw/zinc/84/16/41/721841641.db2.gz QTPZONPMZKYLRV-RISCZKNCSA-N 0 0 449.285 2.505 20 30 IFEDRN C=CCN1CCN(c2nc(Cl)nc3c2ccn3S(=O)(=O)c2ccc(C)cc2)CC1 ZINC001165033130 721865150 /nfs/dbraw/zinc/86/51/50/721865150.db2.gz CRUFPBRCYCSBLP-UHFFFAOYSA-N 0 0 431.949 2.938 20 30 IFEDRN Cn1ccc(CN2CCOCC23CCN(C(F)(F)c2ccc(Cl)nc2C#N)CC3)n1 ZINC001164933846 721904364 /nfs/dbraw/zinc/90/43/64/721904364.db2.gz RYEKNJHMHFXBHY-UHFFFAOYSA-N 0 0 436.894 2.756 20 30 IFEDRN Cn1ccc(CN2CCOCC23CCN(C(F)(F)c2cc(Cl)nc(C#N)c2)CC3)n1 ZINC001164933153 721905097 /nfs/dbraw/zinc/90/50/97/721905097.db2.gz GCECGFZEVYRDIO-UHFFFAOYSA-N 0 0 436.894 2.756 20 30 IFEDRN N#Cc1cc(C(F)(F)N2CC[C@@]3(C[C@@H](OCC(=O)N4CCCC4)CO3)C2)cc(Cl)n1 ZINC001164939932 721917511 /nfs/dbraw/zinc/91/75/11/721917511.db2.gz WQIGUKZXVWRRPN-VQIMIIECSA-N 0 0 440.878 2.528 20 30 IFEDRN N#Cc1cnc(Cl)cc1C(F)(F)N1CC[C@@]2(C[C@@H](OCC(=O)N3CCCC3)CO2)C1 ZINC001164938666 721917880 /nfs/dbraw/zinc/91/78/80/721917880.db2.gz QCOIFDFDWWGDGC-DNVCBOLYSA-N 0 0 440.878 2.528 20 30 IFEDRN N#Cc1cc(Cl)ncc1C(F)(F)N1CC[C@]2(C[C@@H](OCC(=O)N3CCCC3)CO2)C1 ZINC001164938217 721918143 /nfs/dbraw/zinc/91/81/43/721918143.db2.gz JOQKCCKVZMMHOJ-BEFAXECRSA-N 0 0 440.878 2.528 20 30 IFEDRN Cc1noc(C)c1CN1CCO[C@@H]2CN(c3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)C[C@@H]21 ZINC001164950239 721962578 /nfs/dbraw/zinc/96/25/78/721962578.db2.gz ZTQQSXMUMMYYSG-LEWJYISDSA-N 0 0 434.456 2.709 20 30 IFEDRN Cc1noc(C)c1CN1CCO[C@@H]2CN(c3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)C[C@H]21 ZINC001164950241 721962617 /nfs/dbraw/zinc/96/26/17/721962617.db2.gz ZTQQSXMUMMYYSG-NHCUHLMSSA-N 0 0 434.456 2.709 20 30 IFEDRN Cc1noc(C)c1CN1CCO[C@H]2CN(c3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)C[C@@H]21 ZINC001164950246 721962675 /nfs/dbraw/zinc/96/26/75/721962675.db2.gz ZTQQSXMUMMYYSG-SFTDATJTSA-N 0 0 434.456 2.709 20 30 IFEDRN N#Cc1c(Cl)nccc1C(F)(F)N1C[C@H](NC(=O)c2cscn2)[C@@H]2OCCC[C@H]21 ZINC001164950297 721999084 /nfs/dbraw/zinc/99/90/84/721999084.db2.gz HEAZEMDXTAZBMH-CFVMTHIKSA-N 0 0 439.875 2.774 20 30 IFEDRN N#Cc1c(Cl)nccc1C(F)(F)N1CCC2(CC1)CN(Cc1cccnc1)C(=O)CO2 ZINC001164952680 722002483 /nfs/dbraw/zinc/00/24/83/722002483.db2.gz SNOZHAHYEBZPOQ-UHFFFAOYSA-N 0 0 447.873 2.945 20 30 IFEDRN CC(=O)N1[C@@H]2CCN(C(F)(F)c3ccc(C#N)c(Cl)n3)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164969969 722079863 /nfs/dbraw/zinc/07/98/63/722079863.db2.gz NXKWPPAQQBRUCQ-IXDOHACOSA-N 0 0 434.878 2.864 20 30 IFEDRN CC(=O)N1[C@@H]2CCN(C(F)(F)c3cc(C#N)cc(Cl)n3)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164969985 722080512 /nfs/dbraw/zinc/08/05/12/722080512.db2.gz OAXXQVJCHDNHTC-IXDOHACOSA-N 0 0 434.878 2.864 20 30 IFEDRN COCCO[C@@H]1CCN(C(F)(F)c2ccc(C#N)c(Cl)n2)[C@H]1Cc1cnn(C)c1 ZINC001165000658 722222277 /nfs/dbraw/zinc/22/22/77/722222277.db2.gz XSARTLUWKADOQM-JKSUJKDBSA-N 0 0 425.867 2.738 20 30 IFEDRN COCCO[C@H]1CCN(C(F)(F)c2cnc(Cl)c(C#N)c2)[C@H]1Cc1cnn(C)c1 ZINC001164999968 722223692 /nfs/dbraw/zinc/22/36/92/722223692.db2.gz UOSUYAZNGIXXFS-IRXDYDNUSA-N 0 0 425.867 2.738 20 30 IFEDRN N#Cc1cccc(-c2cc(C(F)(F)N3CCC4(CC3)COCC(=O)N4)c(Cl)nn2)c1 ZINC001164423588 718936547 /nfs/dbraw/zinc/93/65/47/718936547.db2.gz ILKGFVHGXLWCJD-UHFFFAOYSA-N 0 0 433.846 2.699 20 30 IFEDRN N#Cc1ccc(Cl)nc1C(F)(F)N1CCc2nnc(COc3ccccn3)n2CC1 ZINC001164684417 719685643 /nfs/dbraw/zinc/68/56/43/719685643.db2.gz IIVVGRLLAMQZIR-UHFFFAOYSA-N 0 0 431.834 2.780 20 30 IFEDRN N#Cc1ccc(N2C[C@@]3(COCCN(C(F)(F)c4ccc(Cl)nc4)C3)OCC2=O)cc1 ZINC001164690550 719779582 /nfs/dbraw/zinc/77/95/82/719779582.db2.gz DRUAOBAKAQPUKS-FQEVSTJZSA-N 0 0 448.857 2.790 20 30 IFEDRN Cn1nnc2c1[C@H](COCc1cccnc1)CN(C(F)(F)c1ccc(Cl)nc1C#N)C2 ZINC001164694996 719834868 /nfs/dbraw/zinc/83/48/68/719834868.db2.gz KDNZXHUXNVJPHM-AWEZNQCLSA-N 0 0 445.861 2.996 20 30 IFEDRN COC(=O)[C@@]1(C)C[C@H](N2CCOCC2)CCN1c1nc(-c2ccc(F)cc2)ccc1C#N ZINC001164704512 719841185 /nfs/dbraw/zinc/84/11/85/719841185.db2.gz RRRACJGYSWLKFJ-HYBUGGRVSA-N 0 0 438.503 2.992 20 30 IFEDRN COC(=O)[C@]1(C)C[C@H](N2CCOCC2)CCN1c1cc(C#N)c2cc(Cl)ccc2n1 ZINC001164701214 719876843 /nfs/dbraw/zinc/87/68/43/719876843.db2.gz FYMALXTWHQCBDJ-VGSWGCGISA-N 0 0 428.920 2.993 20 30 IFEDRN N#Cc1ccc(C(F)(F)N2CCO[C@@H]3[C@@H](OCC(=O)N4CCCC4)CC[C@@H]32)nc1Cl ZINC001164714354 720080011 /nfs/dbraw/zinc/08/00/11/720080011.db2.gz WLFGOTSEPUXJII-MPGHIAIKSA-N 0 0 440.878 2.527 20 30 IFEDRN N#Cc1c(Cl)nccc1C(F)(F)N1CCO[C@@H]2[C@H](OCC(=O)N3CCCC3)CC[C@@H]21 ZINC001164710552 720081493 /nfs/dbraw/zinc/08/14/93/720081493.db2.gz JJFPYHMTWRLBMP-JZXOWHBKSA-N 0 0 440.878 2.527 20 30 IFEDRN Cc1nc(CN2CCN(C)C3(CCN(c4cc(C#N)cc(Cl)n4)CC3)C2=O)cs1 ZINC001164821712 720356837 /nfs/dbraw/zinc/35/68/37/720356837.db2.gz BMDXVLSZVOTZBS-UHFFFAOYSA-N 0 0 430.965 2.685 20 30 IFEDRN Cc1nc(CN2CCN(C)C3(CCN(c4nc(C)c(C#N)cc4Cl)CC3)C2=O)cs1 ZINC001164821117 720384322 /nfs/dbraw/zinc/38/43/22/720384322.db2.gz DSQWRFBWGAHICE-UHFFFAOYSA-N 0 0 444.992 2.993 20 30 IFEDRN N#Cc1ccc(C(F)(F)N2C[C@@H]3COC[C@]3(C(=O)NCCc3ccccc3)C2)nc1Cl ZINC001164851199 720815400 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AIEACEAGAFSUFW-KRWDZBQOSA-N 0 0 434.830 2.640 20 30 IFEDRN N#Cc1c(Cl)nccc1C(F)(F)N1C[C@H](NC(=O)c2cscn2)[C@H]2OCCC[C@@H]21 ZINC001164950296 721999233 /nfs/dbraw/zinc/99/92/33/721999233.db2.gz HEAZEMDXTAZBMH-AEGPPILISA-N 0 0 439.875 2.774 20 30 IFEDRN N#Cc1ccc(Cl)nc1C(F)(F)N1C[C@H](NC(=O)c2cscn2)[C@@H]2OCCC[C@@H]21 ZINC001164953123 722000484 /nfs/dbraw/zinc/00/04/84/722000484.db2.gz WTQSFGLOMAISPU-WHOFXGATSA-N 0 0 439.875 2.774 20 30 IFEDRN N#Cc1cc(C(F)(F)N2CCC3(CC2)CN(Cc2cccnc2)C(=O)CO3)cc(Cl)n1 ZINC001164949720 722002452 /nfs/dbraw/zinc/00/24/52/722002452.db2.gz GHBGGZMYYKOMAG-UHFFFAOYSA-N 0 0 447.873 2.945 20 30 IFEDRN COc1cc(C(F)(F)N2CC[C@@]3(C2)C[C@@H](NC(=O)N(C)C)CCO3)c(C#N)c(Cl)n1 ZINC001164954816 722009263 /nfs/dbraw/zinc/00/92/63/722009263.db2.gz OPSAEOHLJPEIGD-SGTLLEGYSA-N 0 0 443.882 2.559 20 30 IFEDRN CC(=O)N1[C@@H]2CCN(C(F)(F)c3ccc(C#N)c(Cl)n3)C[C@@H]2C[C@H]1Cn1cccn1 ZINC001164969971 722079911 /nfs/dbraw/zinc/07/99/11/722079911.db2.gz NXKWPPAQQBRUCQ-YESZJQIVSA-N 0 0 434.878 2.864 20 30 IFEDRN CC(=O)N1[C@@H]2CCN(C(F)(F)c3ccc(Cl)nc3C#N)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164971593 722080314 /nfs/dbraw/zinc/08/03/14/722080314.db2.gz VZBAWZVDWDLQMX-RVKKMQEKSA-N 0 0 434.878 2.864 20 30 IFEDRN CC(=O)N1[C@H](Cn2cccn2)C[C@H]2CN(C(F)(F)c3cc(Cl)nc(C#N)c3)CC[C@@H]21 ZINC001164970809 722080507 /nfs/dbraw/zinc/08/05/07/722080507.db2.gz SBKLKRWJHNRMTA-WBAXXEDZSA-N 0 0 434.878 2.864 20 30 IFEDRN COCCO[C@H]1CCN(C(F)(F)c2ccc(C#N)c(Cl)n2)[C@H]1Cc1cnn(C)c1 ZINC001165000426 722222209 /nfs/dbraw/zinc/22/22/09/722222209.db2.gz XSARTLUWKADOQM-HOTGVXAUSA-N 0 0 425.867 2.738 20 30 IFEDRN COCCO[C@@H]1CCN(C(F)(F)c2cc(C#N)cc(Cl)n2)[C@H]1Cc1cnn(C)c1 ZINC001165000265 722223599 /nfs/dbraw/zinc/22/35/99/722223599.db2.gz VYKWQQRRIGMQQI-JKSUJKDBSA-N 0 0 425.867 2.738 20 30 IFEDRN