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([C@@]23C[C@@H]2C[C@H](N(CCN2CC[C@@H](O)C2)C(=O)Nc2cccc(F)c2)CC3)c1 ZINC000028649807 563073629 /nfs/dbraw/zinc/07/36/29/563073629.db2.gz QNMUEKMSHUZEJK-SLFPBUGXSA-N 0 3 462.569 4.108 1 30 JIEFHN COc1cccc(N2C(=O)NC3(CCN(Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1 ZINC000028704540 563075178 /nfs/dbraw/zinc/07/51/78/563075178.db2.gz UIFGIQVGOAIGMN-UHFFFAOYSA-N 0 3 466.541 4.325 1 30 JIEFHN CN(C)CCCOC(=O)C=CC(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000040867235 563151313 /nfs/dbraw/zinc/15/13/13/563151313.db2.gz GAKXNKLFSIXQKN-CSKARUKUSA-N 0 3 497.393 4.299 1 30 JIEFHN C=CCNc1nc(NCC=C)nc(N2CCN(C3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000013650717 562981235 /nfs/dbraw/zinc/98/12/35/562981235.db2.gz VTTDHAIARPLXRT-UHFFFAOYSA-N 0 3 467.621 4.078 1 30 JIEFHN Cn1c(-c2ccc(NC(=N)N)c(C(F)(F)F)c2)ccc1-c1ccc(NC(=N)N)c(C(F)(F)F)c1 ZINC000028469239 563065203 /nfs/dbraw/zinc/06/52/03/563065203.db2.gz XMLVCDPQBVXIAL-UHFFFAOYSA-N 0 3 483.420 4.207 1 30 JIEFHN CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2nccs2)c1 ZINC000028764152 563078491 /nfs/dbraw/zinc/07/84/91/563078491.db2.gz XWPKYRCUPQXEHS-VQHVLOKHSA-N 0 3 475.680 4.270 1 30 JIEFHN CNCc1cc(C#CCCN2CCN(C(C)C)C(=O)C2)ccc1Oc1ccc(SC)cc1 ZINC000028825166 563082194 /nfs/dbraw/zinc/08/21/94/563082194.db2.gz UTVHDSOXYJJRDY-UHFFFAOYSA-N 0 3 451.636 4.214 1 30 in-vitro JIEFHN COc1cc([C@@H]2C3=C(NC(=O)C2C#N)c2ccc4ccccc4c2OCC3)cc(OC)c1OC ZINC000031910383 563109236 /nfs/dbraw/zinc/10/92/36/563109236.db2.gz HQCRZXNIWBQGSF-NFBKMPQASA-N 0 3 456.498 4.413 1 30 JIEFHN CCCCCCCCS(=O)(=O)[C@@](C)(Cc1ccc(OCC[NH+]2CCCCC2)cc1)C(=O)N[O-] ZINC000034801920 563115847 /nfs/dbraw/zinc/11/58/47/563115847.db2.gz XGFRXSAFARHCLC-VWLOTQADSA-N 0 3 482.687 4.133 1 30 JIEFHN CCS(=O)(=O)NC1CCN(CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1 ZINC000045351258 563191857 /nfs/dbraw/zinc/19/18/57/563191857.db2.gz WGNCBVWINIDEOT-GQCTYLIASA-N 0 3 492.649 4.294 1 30 JIEFHN CN(C)CCOC(=O)NCc1cccc(-c2cnc(Nc3ccc4c(C#N)cn(C)c4c3)o2)c1 ZINC000049877268 563204464 /nfs/dbraw/zinc/20/44/64/563204464.db2.gz ATSRQHYDLDAPFT-UHFFFAOYSA-N 0 3 458.522 4.236 1 30 JIEFHN C=C1C2CCC3(C)C(c4ccoc4)OC(=O)CC13OC1CC(O)C(C)(C)C(CC(=O)OC)C12C ZINC000009186874 560211046 /nfs/dbraw/zinc/21/10/46/560211046.db2.gz QFRUZVNPYYYLAN-SJGIPEDGSA-N 0 3 472.578 4.354 3 30 in-vitro JIEFHN COc1cc([C@H]2C3=C(NC(=O)C2C#N)c2ccc4ccccc4c2OCC3)cc(OC)c1OC ZINC000031910386 563109250 /nfs/dbraw/zinc/10/92/50/563109250.db2.gz HQCRZXNIWBQGSF-REWPJTCUSA-N 0 3 456.498 4.413 1 30 JIEFHN CC[NH+](CC)CCOc1ccc(CC[C@H](Cc2cc3ccc(C)cc3oc2=O)C(=O)N[O-])cc1 ZINC000034851725 563116896 /nfs/dbraw/zinc/11/68/96/563116896.db2.gz UNOIUBNRWWBQDJ-JOCHJYFZSA-N 0 3 466.578 4.119 1 30 JIEFHN N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(N4CCNCC4)cc3)C2=S)cc1C(F)(F)F ZINC000049035608 563198727 /nfs/dbraw/zinc/19/87/27/563198727.db2.gz MCPWISUZXPEGTI-UHFFFAOYSA-N 0 3 485.535 4.047 1 30 JIEFHN CN(C)C[C@H](O)COc1ccc(Nc2nccc(N(CC#N)c3cc(Cl)ccc3Cl)n2)cc1 ZINC000013538049 562972867 /nfs/dbraw/zinc/97/28/67/562972867.db2.gz XOZQJBAUFVCEOP-SFHVURJKSA-N 0 3 487.391 4.490 1 30 JIEFHN CCN(CC)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000026656652 563032540 /nfs/dbraw/zinc/03/25/40/563032540.db2.gz RWRYVPUMPZVZSS-UHFFFAOYSA-N 0 3 452.356 4.420 1 30 JIEFHN Cc1ccc2c(cc(C#N)cc2OCCN2CCC(Cc3ccc4c(c3)NC(=O)CO4)CC2)n1 ZINC000028887210 563085029 /nfs/dbraw/zinc/08/50/29/563085029.db2.gz LPJXWMSBQMJCDG-UHFFFAOYSA-N 0 3 456.546 4.079 1 30 JIEFHN CCN1CCC[C@H](Nc2nc(NC(=N)Nc3ccc(Cl)cc3)nc(C(Cl)(Cl)Cl)n2)C1 ZINC000029564746 563107269 /nfs/dbraw/zinc/10/72/69/563107269.db2.gz NLTRLEOJEDMQCI-ZDUSSCGKSA-N 0 3 492.242 4.306 1 30 JIEFHN CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1 ZINC000034470971 563113644 /nfs/dbraw/zinc/11/36/44/563113644.db2.gz GYAMIURAOGIDLV-RSYZWFLXSA-N 0 3 490.602 4.277 1 30 JIEFHN CN1CCC(CNC(=O)c2cnc(C#N)nc2NCC2CCC3(CC3)CC2)(c2ccccc2)CC1 ZINC000040380581 563137682 /nfs/dbraw/zinc/13/76/82/563137682.db2.gz FJKPOCSUBVDARQ-UHFFFAOYSA-N 0 3 472.637 4.124 1 30 JIEFHN CN1CCC(Oc2nc(C#N)nc(NCC3CCC4(CC4)CC3)c2C(=O)NCc2ccccc2)CC1 ZINC000040393468 563138457 /nfs/dbraw/zinc/13/84/57/563138457.db2.gz AEWVXQSQQHUKLB-UHFFFAOYSA-N 0 3 488.636 4.134 1 30 JIEFHN CN(C)C[C@H](O)COc1ccc(Nc2cc(N(CC#N)c3cc(Cl)ccc3Cl)ncn2)cc1 ZINC000013537914 562972835 /nfs/dbraw/zinc/97/28/35/562972835.db2.gz UHPKVNVPEONGAY-SFHVURJKSA-N 0 3 487.391 4.490 1 30 JIEFHN N#CCNC(=O)C1(N[C@@H](c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)C(F)(F)F)CCCCC1 ZINC000028525738 563067669 /nfs/dbraw/zinc/06/76/69/563067669.db2.gz BWTADDUGYRQSQU-DEOSSOPVSA-N 0 3 499.581 4.299 1 30 JIEFHN CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cccnc2)c1 ZINC000028764149 563078485 /nfs/dbraw/zinc/07/84/85/563078485.db2.gz QRMIBVTWBYRHPX-VQHVLOKHSA-N 0 3 469.651 4.209 1 30 JIEFHN CCCCCCCCS(=O)(=O)[C@](C)(Cc1ccc(OCC[NH+]2CCCCC2)cc1)C(=O)N[O-] ZINC000034801921 563115883 /nfs/dbraw/zinc/11/58/83/563115883.db2.gz XGFRXSAFARHCLC-RUZDIDTESA-N 0 3 482.687 4.133 1 30 JIEFHN CN(C)CCN[C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1 ZINC000040810761 563148700 /nfs/dbraw/zinc/14/87/00/563148700.db2.gz SWGQDPWKPYZEEH-GOSISDBHSA-N 0 3 465.413 4.372 1 30 JIEFHN C=CCNc1nc(NCC=C)nc(N2CCN(CCC(c3ccccc3)c3ccccc3)CC2)n1 ZINC000013650715 562981213 /nfs/dbraw/zinc/98/12/13/562981213.db2.gz BIHXKFMTTVBNIS-UHFFFAOYSA-N 0 3 469.637 4.412 1 30 JIEFHN COc1cc(-n2cnc3cc(-c4ccc(C#N)cc4)sc3c2=O)ccc1OCCN1CCCC1 ZINC000040567734 563146076 /nfs/dbraw/zinc/14/60/76/563146076.db2.gz SOLJOKXUPUYCNJ-UHFFFAOYSA-N 0 3 472.570 4.469 1 30 JIEFHN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/CCN1CC[C@H](NS(C)(=O)=O)[C@@H](C)C1 ZINC000058494500 563206655 /nfs/dbraw/zinc/20/66/55/563206655.db2.gz DEUHHHBUOZFXCN-LMUJWQPBSA-N 0 3 492.649 4.150 1 30 JIEFHN N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CCN2CC[C@@H](O)C2)C(=O)Nc2ccc(F)cc2)CC3)c1 ZINC000028649815 563073680 /nfs/dbraw/zinc/07/36/80/563073680.db2.gz CNWBIDNIDQATHZ-SLFPBUGXSA-N 0 3 462.569 4.108 1 30 JIEFHN O=C1C(=Cc2ccc3ccccc3c2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 ZINC000038151828 563132385 /nfs/dbraw/zinc/13/23/85/563132385.db2.gz COXHSSWZQBEBOP-ASQQUZFQSA-N 0 3 479.576 4.372 1 30 JIEFHN CCCCCCCCN1C(=O)c2cccc3c(NCCN4CCN(C)CC4)ccc(c32)C1=O ZINC000049763088 563203415 /nfs/dbraw/zinc/20/34/15/563203415.db2.gz DKLVCOVVRXFALT-UHFFFAOYSA-N 0 3 450.627 4.456 1 30 JIEFHN O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCCC1 ZINC000040424227 563142744 /nfs/dbraw/zinc/14/27/44/563142744.db2.gz KNGAOBKKLCKYNZ-OQBIKMBDSA-N 0 3 453.340 4.055 1 30 JIEFHN CN(C)CCOc1ccc2c(c1)C(=NCCc1ccc(F)cc1)NC2=NCCc1ccc(F)cc1 ZINC000026673712 563033386 /nfs/dbraw/zinc/03/33/86/563033386.db2.gz UQDGSSKDQFXPNI-UHFFFAOYSA-N 0 3 476.571 4.487 1 30 JIEFHN CN(C)C/C=C/C(=O)Nc1cnc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1 ZINC000029210976 563098528 /nfs/dbraw/zinc/09/85/28/563098528.db2.gz JCGLOUUPTKEXIO-QPJJXVBHSA-N 0 3 451.328 4.064 1 30 JIEFHN CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CCc3ccc(C#N)cc3C2)CC1 ZINC000036351888 563127209 /nfs/dbraw/zinc/12/72/09/563127209.db2.gz GQGGDNLJDZHJKN-HSZRJFAPSA-N 0 3 484.019 4.380 1 30 in-vitro JIEFHN CCN(CC)CCN1c2cc(C#N)cc(C(F)(F)F)c2[C@](O)(c2ccccc2Cl)C1=O ZINC000039365897 563136689 /nfs/dbraw/zinc/13/66/89/563136689.db2.gz LKMLKBXKMVYQRJ-OAQYLSRUSA-N 0 3 451.876 4.155 1 30 JIEFHN C=C1CC[C@@](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CN1 ZINC000101297969 581091240 /nfs/dbraw/zinc/09/12/40/581091240.db2.gz COJSAULFNAZMSW-REUBFRLUSA-N 0 3 485.619 4.053 1 30 JIEFHN C[C@H]1CN(c2cccc3cc(C#N)ccc32)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21 ZINC000028821525 563080589 /nfs/dbraw/zinc/08/05/89/563080589.db2.gz WNCRJQLQHVFPBO-PPHZAIPVSA-N 0 3 454.574 4.025 1 30 JIEFHN CC1=C(C(=O)NCCCN2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1 ZINC000029389428 563101586 /nfs/dbraw/zinc/10/15/86/563101586.db2.gz QUEBXCYEKJNKLS-HSZRJFAPSA-N 0 3 492.570 4.100 1 30 JIEFHN N#Cc1ncc(C(=O)N[C@H](Cc2ccccc2)CN2CCCC2)c(NCC2CCC3(CC3)CC2)n1 ZINC000040860024 563149842 /nfs/dbraw/zinc/14/98/42/563149842.db2.gz ZFWPNYQSYFERIU-HSZRJFAPSA-N 0 3 472.637 4.167 1 30 JIEFHN COc1cc2c(cc1OCCCN1CCN(C)CC1)ncc(C#N)c2Nc1nc2ccccc2s1 ZINC000040974502 563161764 /nfs/dbraw/zinc/16/17/64/563161764.db2.gz IHIWIJQINPEDTB-UHFFFAOYSA-N 0 3 488.617 4.485 1 30 JIEFHN O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)[C@@H]1O[C@H]1CN1CCCCC1 ZINC000045357929 563192679 /nfs/dbraw/zinc/19/26/79/563192679.db2.gz KGIFCCDXPXCPKK-LEWJYISDSA-N 0 3 482.382 4.328 1 30 JIEFHN Cc1cc(COc2ccc(NC(=O)[C@H]3CC[N@@H+](C4CCC4)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000013587726 562977302 /nfs/dbraw/zinc/97/73/02/562977302.db2.gz STALJGVVURZIBK-DQEYMECFSA-N 0 3 488.588 4.057 1 30 JIEFHN Cc1cc(COc2ccc(NC(=O)[C@H]3CC[N@H+](C4CCC4)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000013587726 562977303 /nfs/dbraw/zinc/97/73/03/562977303.db2.gz STALJGVVURZIBK-DQEYMECFSA-N 0 3 488.588 4.057 1 30 JIEFHN N#CC1(c2ccccc2)CCN(CCCCn2cnc3c2nc(Nc2ccccc2)[nH]c3=O)CC1 ZINC000013644953 562980596 /nfs/dbraw/zinc/98/05/96/562980596.db2.gz DJSGKGHDUOHEJB-UHFFFAOYSA-N 0 3 467.577 4.201 1 30 JIEFHN C=CC1=C2C=C(C3CC3)N(CCCN(CC)CC)C=C2C(=O)[C@](C)(OC(=O)c2ccco2)C1=O ZINC000013817902 562996905 /nfs/dbraw/zinc/99/69/05/562996905.db2.gz ZLWVBAJEICKZRL-HHHXNRCGSA-N 0 3 464.562 4.055 3 30 JIEFHN C=CCNC(=O)C1(N(C(=O)c2cccnc2)C2CCCCC2)CCN(Cc2ccccc2)CC1 ZINC000028953315 563087910 /nfs/dbraw/zinc/08/79/10/563087910.db2.gz JPAOWMPPOPYQSK-UHFFFAOYSA-N 0 3 460.622 4.194 1 30 JIEFHN C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OC)CC2)CC1 ZINC000026375866 563026099 /nfs/dbraw/zinc/02/60/99/563026099.db2.gz FLIWZNAGCZIAIW-UHFFFAOYSA-N 0 3 498.645 4.484 1 30 JIEFHN CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(C)=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028372695 563062510 /nfs/dbraw/zinc/06/25/10/563062510.db2.gz OTEVTOVSWQOJAU-NXRHLXSYSA-N 0 3 471.686 4.101 1 30 JIEFHN Cc1nc([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(C#N)cc2)[nH]c1-c1ccccc1 ZINC000036216174 563124410 /nfs/dbraw/zinc/12/44/10/563124410.db2.gz SIDLOQOIPXBKEU-UIOOFZCWSA-N 0 3 461.569 4.453 1 30 JIEFHN O=C1C(=Cc2cccc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 ZINC000036269703 563125008 /nfs/dbraw/zinc/12/50/08/563125008.db2.gz LDINXOXSKGHJMD-QVQOIBQGSA-N 0 3 479.576 4.372 1 30 JIEFHN COc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1CN1CCC[C@H](C(N)=O)C1 ZINC000045302519 563186363 /nfs/dbraw/zinc/18/63/63/563186363.db2.gz VRZCWIXYYRSIDB-QHCPKHFHSA-N 0 3 468.557 4.183 1 30 JIEFHN CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N ZINC000014971200 563009708 /nfs/dbraw/zinc/00/97/08/563009708.db2.gz RSIVRPBUNKODPD-ZEQRLZLVSA-N 0 3 487.570 4.011 1 30 JIEFHN N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CCN2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(F)c2)CC3)c1 ZINC000028649823 563073675 /nfs/dbraw/zinc/07/36/75/563073675.db2.gz UCSSGPYXNKSSCB-PGTSUSQTSA-N 0 3 480.559 4.247 1 30 JIEFHN CCCCN(CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCCC3)O2)nn1)CCCC ZINC000040420186 563141228 /nfs/dbraw/zinc/14/12/28/563141228.db2.gz RQMSFKBGYFBGRS-VHCQPULKSA-N 0 3 471.690 4.289 1 30 JIEFHN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(CNC[C@H](O)CO)ccc2o1 ZINC000045324061 563188971 /nfs/dbraw/zinc/18/89/71/563188971.db2.gz XYKVGXVSUAFNLB-FQEVSTJZSA-N 0 3 467.529 4.343 1 30 JIEFHN Cc1cc2c(cc1OCCCN1CCN(C)CC1)ncc(C#N)c2Nc1ccc2nc(N)sc2c1 ZINC000045484720 563195480 /nfs/dbraw/zinc/19/54/80/563195480.db2.gz HMGYAOFKBQVVQM-UHFFFAOYSA-N 0 3 487.633 4.367 1 30 JIEFHN C=CCN(CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O)CCc1ccc(OC)cc1 ZINC000026400189 563027598 /nfs/dbraw/zinc/02/75/98/563027598.db2.gz ZPBBSJRKKFAVCK-UHFFFAOYSA-N 0 3 450.579 4.189 1 30 JIEFHN CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CC(C)(C)O)CC3)cc2)c1 ZINC000027193089 563041077 /nfs/dbraw/zinc/04/10/77/563041077.db2.gz NTKXMIPSJBNQQD-SANMLTNESA-N 0 3 462.638 4.016 1 30 JIEFHN N=C(N)NN=Cc1cc(Br)ccc1OCc1ccc(OCc2ccccc2)cc1 ZINC000028888654 563085112 /nfs/dbraw/zinc/08/51/12/563085112.db2.gz DFOUHRPBSZIALE-LGJNPRDNSA-N 0 3 453.340 4.424 1 30 JIEFHN CN(C)CCN[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000040762762 563147881 /nfs/dbraw/zinc/14/78/81/563147881.db2.gz YFBVDGZTAUKJQF-IBGZPJMESA-N 0 3 479.440 4.242 1 30 JIEFHN COc1ccc(-c2ccc(CNC(=O)c3cccc(C#N)c3)c(F)c2)cc1CN1CCCN(C)CC1 ZINC000045191405 563175815 /nfs/dbraw/zinc/17/58/15/563175815.db2.gz USNMLWPETGDSLY-UHFFFAOYSA-N 0 3 486.591 4.440 1 30 JIEFHN CN(C)C[C@@H](O)COc1ccc(Nc2nccc(N(CC#N)c3cc(Cl)ccc3Cl)n2)cc1 ZINC000013538047 562972828 /nfs/dbraw/zinc/97/28/28/562972828.db2.gz XOZQJBAUFVCEOP-GOSISDBHSA-N 0 3 487.391 4.490 1 30 JIEFHN COc1cccc(-c2ccc(-c3ccc(OCc4ccccc4)cc3)n2CC(=O)[N-]C(N)=[NH2+])c1 ZINC000029039756 563091236 /nfs/dbraw/zinc/09/12/36/563091236.db2.gz OANSKRXWOZJLMU-UHFFFAOYSA-N 0 3 454.530 4.210 1 30 JIEFHN N#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCN3CC3CCCCC3)cc2)c1 ZINC000045189094 563175109 /nfs/dbraw/zinc/17/51/09/563175109.db2.gz 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JIEFHN CN1CCC(Cc2ccccc2)(NC(=O)c2cnc(C#N)nc2NCC2CCC3(CC3)CC2)CC1 ZINC000035903005 563121220 /nfs/dbraw/zinc/12/12/20/563121220.db2.gz NBEARLDWGIZSTM-UHFFFAOYSA-N 0 3 472.637 4.167 1 30 JIEFHN CCN(CC)CCN1c2cc(C#N)cc(C(F)(F)F)c2[C@@](O)(c2ccccc2Cl)C1=O ZINC000039365898 563136703 /nfs/dbraw/zinc/13/67/03/563136703.db2.gz LKMLKBXKMVYQRJ-NRFANRHFSA-N 0 3 451.876 4.155 1 30 JIEFHN CC(C)CN1CCN(c2nc(C#N)c3c(c2C(=S)NC2CCCCC2)CC(C)(C)OC3)CC1 ZINC000039930507 563136936 /nfs/dbraw/zinc/13/69/36/563136936.db2.gz DBQIVKYIUCZOAD-UHFFFAOYSA-N 0 3 469.699 4.180 1 30 JIEFHN Cc1ccc(Cl)c(N(CC#N)c2cc(Nc3ccc(OC[C@@H](O)CN(C)C)cc3)ncn2)c1 ZINC000013915674 563004596 /nfs/dbraw/zinc/00/45/96/563004596.db2.gz FIRZNFNHYVXQPP-IBGZPJMESA-N 0 3 466.973 4.145 1 30 JIEFHN CCN(CC)CCN1c2cc(C#CCO)cc(C(F)(F)F)c2[C@@](O)(c2ccc3ccccc3c2)C1=O ZINC000013471159 562965523 /nfs/dbraw/zinc/96/55/23/562965523.db2.gz MVCDTDJOWSBHKB-MHZLTWQESA-N 0 3 496.529 4.127 1 30 JIEFHN 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CN1CCC(NC(=O)c2cnc(C#N)nc2NCC2CCC3(CC3)CC2)(c2ccccc2)CC1 ZINC000040848370 563149589 /nfs/dbraw/zinc/14/95/89/563149589.db2.gz SOHAERZROOTNSG-UHFFFAOYSA-N 0 3 458.610 4.081 1 30 JIEFHN COc1ccc(-c2ccc(CNC(=O)c3ccc(C#N)cc3)c(F)c2)cc1CN1CCCN(C)CC1 ZINC000045303042 563186940 /nfs/dbraw/zinc/18/69/40/563186940.db2.gz UMQBCYMSRNKPNE-UHFFFAOYSA-N 0 3 486.591 4.440 1 30 JIEFHN CN(C)C/C=C/C(=O)Nc1cc2c(cn1)ncc(C#N)c2Nc1cccc(Br)c1 ZINC000000602923 562918563 /nfs/dbraw/zinc/91/85/63/562918563.db2.gz MFFPMIGCSMORHY-QPJJXVBHSA-N 0 3 451.328 4.064 1 30 JIEFHN CN(C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1 ZINC000034804102 563116408 /nfs/dbraw/zinc/11/64/08/563116408.db2.gz SWGQDPWKPYZEEH-SFHVURJKSA-N 0 3 465.413 4.372 1 30 JIEFHN CC[NH+](CC)CCOc1ccc(CC[C@@H](Cc2cc3ccc(C)cc3oc2=O)C(=O)N[O-])cc1 ZINC000034851724 563116940 /nfs/dbraw/zinc/11/69/40/563116940.db2.gz UNOIUBNRWWBQDJ-QFIPXVFZSA-N 0 3 466.578 4.119 1 30 JIEFHN N#Cc1ncc(C(=O)N[C@@H](Cc2ccccc2)CN2CCCC2)c(NCC2CCC3(CC3)CC2)n1 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CNSPDJCKWOBPKV-UHFFFAOYSA-N 0 3 455.566 4.051 1 30 JIEFHN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/CCN1CC[C@@H](NS(C)(=O)=O)[C@H](C)C1 ZINC000045351364 563191850 /nfs/dbraw/zinc/19/18/50/563191850.db2.gz DEUHHHBUOZFXCN-RNJIHJBZSA-N 0 3 492.649 4.150 1 30 JIEFHN C=C(c1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CC2)c1)C(F)(F)F ZINC000060327932 563209505 /nfs/dbraw/zinc/20/95/05/563209505.db2.gz PMWZKFRZXLTHEJ-FCHUYYIVSA-N 0 3 468.466 4.227 1 30 JIEFHN CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CC(C)(C)O)CC3)cc2)c1 ZINC000013525716 562971435 /nfs/dbraw/zinc/97/14/35/562971435.db2.gz NTKXMIPSJBNQQD-AREMUKBSSA-N 0 3 462.638 4.016 1 30 JIEFHN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(CNC[C@@H](O)CO)ccc2o1 ZINC000045324064 563189042 /nfs/dbraw/zinc/18/90/42/563189042.db2.gz XYKVGXVSUAFNLB-HXUWFJFHSA-N 0 3 467.529 4.343 1 30 JIEFHN N#CCNC(=O)C1(N[C@H](c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)C(F)(F)F)CCCCC1 ZINC000028525739 563067752 /nfs/dbraw/zinc/06/77/52/563067752.db2.gz BWTADDUGYRQSQU-XMMPIXPASA-N 0 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