smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1c2ccccc2[C@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)C1=O ZINC000000783769 539333508 /nfs/dbraw/zinc/33/35/08/539333508.db2.gz HOALSGLTTQFRPG-CPSHHHPTSA-N 0 0 351.358 2.252 50 30 FEEARN C=C(C)Cn1c(SCc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000000902716 539335653 /nfs/dbraw/zinc/33/56/53/539335653.db2.gz CQXSYNYIXWAHGD-UHFFFAOYSA-N 0 0 374.441 2.441 50 30 FEEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1NC(C(F)F)=C[C@]1(O)C(F)F ZINC000001015880 539336763 /nfs/dbraw/zinc/33/67/63/539336763.db2.gz BYYUKQOHYHJBBZ-GLEZIHRCSA-N 0 0 359.279 2.133 50 30 FEEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000000978558 539337149 /nfs/dbraw/zinc/33/71/49/539337149.db2.gz FDUMBIMOIMCBII-HNNXBMFYSA-N 0 0 359.378 2.168 50 30 biogenic FEEARN CCOC(=O)C1=C(CSc2nc(C)c(C)c(C)c2C#N)NC(=O)NC1 ZINC000011226720 539526187 /nfs/dbraw/zinc/52/61/87/539526187.db2.gz AGCSSRJMPLZDAI-UHFFFAOYSA-N 0 0 360.439 2.101 50 30 FEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@H]2c2ccccn2)cc1 ZINC000013122780 539584098 /nfs/dbraw/zinc/58/40/98/539584098.db2.gz YVFQGWLZSMAUIU-DYVFJYSZSA-N 0 0 352.390 2.349 50 30 FEEARN N#Cc1cccc(S(=O)(=O)N2CCC[C@H]2c2nnc3ccccn32)c1 ZINC000012912494 539578798 /nfs/dbraw/zinc/57/87/98/539578798.db2.gz ZYPOZWVOZYWKKO-HNNXBMFYSA-N 0 0 353.407 2.127 50 30 FEEARN COc1cc(C)c(NC(=S)NCCCN2CCOCC2)cc1OC ZINC000013687016 539590701 /nfs/dbraw/zinc/59/07/01/539590701.db2.gz ZTGXGZAJGOCKKI-UHFFFAOYSA-N 0 0 353.488 2.432 50 30 FEEARN COCCN(Cc1ccccc1)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000013987476 539593198 /nfs/dbraw/zinc/59/31/98/539593198.db2.gz LVBCTYATTJWNAB-UHFFFAOYSA-N 0 0 367.449 2.471 50 30 FEEARN COC(=O)[C@H](c1ccc(F)cc1)N1CCN(c2ccc(C#N)cn2)CC1 ZINC000014303038 539601553 /nfs/dbraw/zinc/60/15/53/539601553.db2.gz XBEIXAZSDRFVIV-SFHVURJKSA-N 0 0 354.385 2.129 50 30 FEEARN Cc1ccc(-c2ncc(C#N)c(=O)n2CC(=O)NCc2ccccc2)cc1 ZINC000015829768 539624030 /nfs/dbraw/zinc/62/40/30/539624030.db2.gz VKZQISAVUKZOFI-UHFFFAOYSA-N 0 0 358.401 2.407 50 30 FEEARN COC(=O)c1cc(CNC(=O)COc2ccc(C#N)cc2)ccc1OC ZINC000018061035 539645540 /nfs/dbraw/zinc/64/55/40/539645540.db2.gz FEEZFSYFSRULNV-UHFFFAOYSA-N 0 0 354.362 2.049 50 30 FEEARN CSc1nc(-c2ccc(C)cc2)c(C#N)c(N2CCN(CCO)CC2)n1 ZINC000019820721 539670152 /nfs/dbraw/zinc/67/01/52/539670152.db2.gz YVNGWADGOYZLII-UHFFFAOYSA-N 0 0 369.494 2.160 50 30 FEEARN CCCn1c(N=NC(C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000019898400 539670752 /nfs/dbraw/zinc/67/07/52/539670752.db2.gz XOMGSWUFYNCGMO-UFFVCSGVSA-N 0 0 374.832 2.323 50 30 FEEARN C=CCN1C(=O)[C@@](NC(=O)C2CC2)(C(F)(F)F)N=C1c1ccccc1 ZINC000019939471 539671531 /nfs/dbraw/zinc/67/15/31/539671531.db2.gz SVMNKKANYGDMAI-MRXNPFEDSA-N 0 0 351.328 2.246 50 30 FEEARN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N=C(N)N1CCOCC1 ZINC000020421151 539674218 /nfs/dbraw/zinc/67/42/18/539674218.db2.gz YNNAUROFSFOITK-UHFFFAOYSA-N 0 0 366.780 2.230 50 30 FEEARN N#Cc1ccc(CN2CCN(CC(=O)N3CCc4ccccc4C3)CC2)cc1 ZINC000022804824 539699996 /nfs/dbraw/zinc/69/99/96/539699996.db2.gz ZHLKDFCHPDCKDK-UHFFFAOYSA-N 0 0 374.488 2.261 50 30 FEEARN CN(Cc1cccc(C#N)c1)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 ZINC000025103297 539749010 /nfs/dbraw/zinc/74/90/10/539749010.db2.gz QNARZIUSDSKTIW-UHFFFAOYSA-N 0 0 362.349 2.319 50 30 FEEARN N#Cc1ccnc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)c1 ZINC000030940450 539894642 /nfs/dbraw/zinc/89/46/42/539894642.db2.gz QANSZLMRNMXOQH-UHFFFAOYSA-N 0 0 364.405 2.077 50 30 FEEARN CCOC(=O)CNC(=O)CSc1nc(-c2ccccc2)ccc1C#N ZINC000033011291 539963866 /nfs/dbraw/zinc/96/38/66/539963866.db2.gz FJANWTZYMRQYCO-UHFFFAOYSA-N 0 0 355.419 2.392 50 30 FEEARN C=CCn1c2ccccc2n(CC(=O)NC2CCCCCC2)c(=O)c1=O ZINC000033068627 539966347 /nfs/dbraw/zinc/96/63/47/539966347.db2.gz HOGZRFPKEHDGSR-UHFFFAOYSA-N 0 0 355.438 2.188 50 30 FEEARN COc1ccc(OC)c(CNC(=NS(C)(=O)=O)Nc2ccccc2)c1 ZINC000033116444 539968797 /nfs/dbraw/zinc/96/87/97/539968797.db2.gz KVEDUAZMPNASRF-UHFFFAOYSA-N 0 0 363.439 2.221 50 30 FEEARN CC(C)C[C@H](NC(=O)OC(C)(C)C)C(N)=NOCC(=O)NC(C)(C)C ZINC000040158260 540008811 /nfs/dbraw/zinc/00/88/11/540008811.db2.gz LCBLHNJXEFKBPL-LBPRGKRZSA-N 0 0 358.483 2.129 50 30 FEEARN Cc1ccc(C(N)=NO[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000052796137 540488895 /nfs/dbraw/zinc/48/88/95/540488895.db2.gz SEVFSHXPGRXQAP-KRWDZBQOSA-N 0 0 366.465 2.369 50 30 FEEARN C=CCNc1ccccc1C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C ZINC000055228140 540638378 /nfs/dbraw/zinc/63/83/78/540638378.db2.gz PRDJUZARDXNKAO-UHFFFAOYSA-N 0 0 350.422 2.405 50 30 FEEARN CCN(C[C@@H](C)C#N)C(=O)CCCN(C)S(=O)(=O)c1cccs1 ZINC000056410669 540724518 /nfs/dbraw/zinc/72/45/18/540724518.db2.gz MPPAZHCILQUZOA-ZDUSSCGKSA-N 0 0 357.501 2.157 50 30 FEEARN N#CCCN(CCN1CCOCC1)C(=O)Cc1ccc2ccccc2c1 ZINC000058174778 540831592 /nfs/dbraw/zinc/83/15/92/540831592.db2.gz QKCDFENAJPUHPB-UHFFFAOYSA-N 0 0 351.450 2.457 50 30 FEEARN Cc1n[nH]c(C)c1-c1cc(-c2cccc(OCC(N)=O)c2)c(C#N)c(N)n1 ZINC000071614815 541768841 /nfs/dbraw/zinc/76/88/41/541768841.db2.gz LVTLVDADAMLANW-UHFFFAOYSA-N 0 0 362.393 2.074 50 30 FEEARN CN1[C@@H]2CC[C@H]1Cc1nc(N)c(C#N)c(-c3ccc(S(C)(=O)=O)cc3)c12 ZINC000071758789 541771276 /nfs/dbraw/zinc/77/12/76/541771276.db2.gz NCDSQZNPUVLVSE-BLLLJJGKSA-N 0 0 368.462 2.297 50 30 FEEARN CN(C[C@H](O)COc1ccccc1C(F)(F)F)c1nccnc1C#N ZINC000072082216 541783028 /nfs/dbraw/zinc/78/30/28/541783028.db2.gz ZVNUOLMAWOHQPC-NSHDSACASA-N 0 0 352.316 2.243 50 30 FEEARN C[C@H](c1ccc([S@@](C)=O)cc1)N(C)CC(=O)N(CCC#N)CCC#N ZINC000072311050 541798993 /nfs/dbraw/zinc/79/89/93/541798993.db2.gz RLAZCMRQDASEKQ-BZQUYTCOSA-N 0 0 360.483 2.073 50 30 FEEARN C=CCn1cc(C[NH+]2CCC(C(=O)[O-])(n3ccc(C(C)C)n3)CC2)cn1 ZINC000072421478 541809043 /nfs/dbraw/zinc/80/90/43/541809043.db2.gz DAUWJSYIYBDCIX-UHFFFAOYSA-N 0 0 357.458 2.465 50 30 FEEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001386884 204002985 /nfs/dbraw/zinc/00/29/85/204002985.db2.gz ZTWHJCZGQWRPMB-AWEZNQCLSA-N 0 0 358.350 2.449 50 30 FEEARN N#C[C@H](c1nc2ccccc2nc1OCCO)S(=O)(=O)c1ccccc1 ZINC000002496443 204042884 /nfs/dbraw/zinc/04/28/84/204042884.db2.gz GVDLLUONXYQSES-MRXNPFEDSA-N 0 0 369.402 2.039 50 30 FEEARN NC(=N[N+](=O)[O-])NN=Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000002190225 204028981 /nfs/dbraw/zinc/02/89/81/204028981.db2.gz MQTAMCIMQZJDTP-GIDUJCDVSA-N 0 0 352.694 2.148 50 30 FEEARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)COc2ccccc2C#N)c1 ZINC000003303713 204089690 /nfs/dbraw/zinc/08/96/90/204089690.db2.gz LYJPJBKLDFMCDZ-UHFFFAOYSA-N 0 0 368.345 2.149 50 30 FEEARN CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1cccc(C#N)c1 ZINC000002656069 204050269 /nfs/dbraw/zinc/05/02/69/204050269.db2.gz YGKFHALDLJMIPP-SFHVURJKSA-N 0 0 369.446 2.273 50 30 FEEARN O/N=C(\c1ccccc1)C12C3[C@H]4[C@@H]1C1[C@@H]2[C@@H]3C4(Br)C12OCCO2 ZINC000004617502 204150494 /nfs/dbraw/zinc/15/04/94/204150494.db2.gz WTEAORZRLOVQJG-LUYJNLGMSA-N 0 0 374.234 2.493 50 30 FEEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3ncnn32)c(OC)c1OC ZINC000004716063 204157386 /nfs/dbraw/zinc/15/73/86/204157386.db2.gz JYOIESCRKHJHJE-OAHLLOKOSA-N 0 0 356.382 2.326 50 30 FEEARN COc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)c(OC)c1 ZINC000004320611 204132425 /nfs/dbraw/zinc/13/24/25/204132425.db2.gz RNZZCOGQKOARBC-WOJGMQOQSA-N 0 0 359.407 2.119 50 30 FEEARN CC/C(C)=N\N/C=C1/c2ccc(C3=NNC(=O)CC3)cc2N(CC)C1=O ZINC000004471986 204140098 /nfs/dbraw/zinc/14/00/98/204140098.db2.gz NBAWIYZTTIJQIM-PWTDMMQBSA-N 0 0 353.426 2.384 50 30 FEEARN Cc1ccc(CN2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005342062 204203727 /nfs/dbraw/zinc/20/37/27/204203727.db2.gz FCXXMGFSPXNMQU-QDASYUEBSA-N 0 0 366.508 2.248 50 30 FEEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000005341863 204202786 /nfs/dbraw/zinc/20/27/86/204202786.db2.gz UMXBNQAFWFFVOQ-OVJMFRMASA-N 0 0 356.444 2.083 50 30 FEEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)cc1C ZINC000005339625 204203114 /nfs/dbraw/zinc/20/31/14/204203114.db2.gz IKYZGFGSYIWHMY-QPRSIOOTSA-N 0 0 352.481 2.315 50 30 FEEARN COc1cccc(NC(=O)CN(C)CC(=O)Nc2cccc(C#N)c2)c1 ZINC000006561424 204253654 /nfs/dbraw/zinc/25/36/54/204253654.db2.gz HBXNPTMNGOOAAG-UHFFFAOYSA-N 0 0 352.394 2.076 50 30 FEEARN COc1ccccc1/C=C/c1nc(C#N)c(N2CCC(C(N)=O)CC2)o1 ZINC000008495831 204332291 /nfs/dbraw/zinc/33/22/91/204332291.db2.gz GAQLNLOGFVLXOM-VOTSOKGWSA-N 0 0 352.394 2.427 50 30 FEEARN C[C@H]1CCc2nc3ncn(CC(=O)Nc4cccc(C#N)c4)c(=O)c3cc2C1 ZINC000008610641 204336664 /nfs/dbraw/zinc/33/66/64/204336664.db2.gz PWQTZUYQFHADDF-ZDUSSCGKSA-N 0 0 373.416 2.427 50 30 FEEARN Cn1c(SCC(=O)Nc2cccc(C#N)c2)nnc1-c1cccnc1 ZINC000009050226 204352705 /nfs/dbraw/zinc/35/27/05/204352705.db2.gz YTIPPQWTUJPGGX-UHFFFAOYSA-N 0 0 350.407 2.480 50 30 FEEARN COc1ccc(C=Nn2c(=O)[nH]c3c4cc(F)ccc4[nH]c3c2=O)cc1 ZINC000009137999 204356137 /nfs/dbraw/zinc/35/61/37/204356137.db2.gz BNXUQXLTTCWWOG-AWQFTUOYSA-N 0 0 352.325 2.201 50 30 FEEARN Cc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC(C)C)cc1 ZINC000036640494 204381838 /nfs/dbraw/zinc/38/18/38/204381838.db2.gz AHRYJXFSBXDVCA-JAIQZWGSSA-N 0 0 368.441 2.224 50 30 FEEARN Cc1ccc(-n2nnnc2SC[C@H](O)COc2ccc(C#N)cc2)cc1 ZINC000010079854 204389770 /nfs/dbraw/zinc/38/97/70/204389770.db2.gz BIFUALXGSPZXOE-MRXNPFEDSA-N 0 0 367.434 2.374 50 30 FEEARN N#CCC[C@H](C#N)Cn1c2ccccc2nc1C[C@H]1CCS(=O)(=O)C1 ZINC000025062906 204830114 /nfs/dbraw/zinc/83/01/14/204830114.db2.gz UJIJPKHCHHSOFD-HUUCEWRRSA-N 0 0 356.451 2.457 50 30 FEEARN CC[C@@H]1CCCCN1C(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O ZINC000058215398 205262379 /nfs/dbraw/zinc/26/23/79/205262379.db2.gz ALEMTQXHWQVQHS-UZLBHIALSA-N 0 0 368.437 2.116 50 30 FEEARN COc1ccccc1OCCN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O ZINC000058245191 205266466 /nfs/dbraw/zinc/26/64/66/205266466.db2.gz YOAUTNDUKKNFKR-FQEVSTJZSA-N 0 0 365.389 2.413 50 30 FEEARN N#Cc1ccc(NCC2CCN(S(=O)(=O)c3ccccc3)CC2)nc1 ZINC000057856545 205245984 /nfs/dbraw/zinc/24/59/84/205245984.db2.gz BGGVAGXBMWAVBI-UHFFFAOYSA-N 0 0 356.451 2.466 50 30 FEEARN N#Cc1ccc(C(=O)Nc2cnn(-c3ncc(N4CCCC4)cn3)c2)cc1 ZINC000065231780 205326782 /nfs/dbraw/zinc/32/67/82/205326782.db2.gz RAVVHOUNUTXCPQ-UHFFFAOYSA-N 0 0 359.393 2.386 50 30 FEEARN CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1 ZINC000101302468 205954862 /nfs/dbraw/zinc/95/48/62/205954862.db2.gz YOXNFYGTYFAVEN-FDZCQIIBSA-N 0 0 352.481 2.431 50 30 FEEARN CC(C)NC(=O)[C@H](C#N)C(=O)[C@H]1COc2ccc(Br)cc21 ZINC000136666142 206130284 /nfs/dbraw/zinc/13/02/84/206130284.db2.gz SIVJEYQYHJSOGJ-NEPJUHHUSA-N 0 0 351.200 2.159 50 30 FEEARN C=CCSc1nc(-c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004139129 206170735 /nfs/dbraw/zinc/17/07/35/206170735.db2.gz WAKJPHMVJMENCW-UHFFFAOYSA-N 0 0 358.398 2.111 50 30 FEEARN Cc1ccc(S(=O)(=O)/N=C2\NC(=O)/C(=C/c3ccncc3)S2)cc1 ZINC000006088878 206201190 /nfs/dbraw/zinc/20/11/90/206201190.db2.gz UTAVTBMELNVCTM-UVTDQMKNSA-N 0 0 359.432 2.339 50 30 FEEARN C=CCNc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 ZINC000008225441 206213263 /nfs/dbraw/zinc/21/32/63/206213263.db2.gz XXINWTMJZGFRGO-UHFFFAOYSA-N 0 0 365.480 2.429 50 30 FEEARN N#Cc1ccc(S(=O)(=O)NCCc2ccc(-n3cccn3)cc2)cc1 ZINC000014168625 206309120 /nfs/dbraw/zinc/30/91/20/206309120.db2.gz WURDXRSLXTZQHU-UHFFFAOYSA-N 0 0 352.419 2.265 50 30 FEEARN C=CCn1c(NN)nc2sc3c(c2c1=O)CCN(Cc1ccccc1)C3 ZINC000019882281 206328004 /nfs/dbraw/zinc/32/80/04/206328004.db2.gz FFGZCPPCKADIJP-UHFFFAOYSA-N 0 0 367.478 2.488 50 30 FEEARN C=CCN(CC=C)C(=O)CN1C(=O)N[C@@](CC)(c2ccc(F)cc2)C1=O ZINC000002620370 206340361 /nfs/dbraw/zinc/34/03/61/206340361.db2.gz FXQJKSQDOSTZGU-IBGZPJMESA-N 0 0 359.401 2.183 50 30 FEEARN COC(=O)c1cc(C#N)c(N2CCN(c3ncccc3C)CC2)nc1C ZINC000077406003 132183340 /nfs/dbraw/zinc/18/33/40/132183340.db2.gz UBQXWBIHSDVTLN-UHFFFAOYSA-N 0 0 351.410 2.078 50 30 FEEARN COC(=O)c1cc(C#N)c(N2CCC(C(=O)N3CCCCC3)CC2)nc1C ZINC000077454423 132185982 /nfs/dbraw/zinc/18/59/82/132185982.db2.gz NPTJXSMVEQUGQZ-UHFFFAOYSA-N 0 0 370.453 2.277 50 30 FEEARN CN(C)C(=O)[C@@H]1CN(C(=O)/C=C\c2ccc(C#N)cc2)c2ccccc2O1 ZINC000096924724 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C[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1ccc(S(C)(=O)=O)cc1 ZINC000015359023 539616279 /nfs/dbraw/zinc/61/62/79/539616279.db2.gz NBXSYHKIULCKDV-LBPRGKRZSA-N 0 0 364.448 2.001 50 30 FEEARN COc1ccc(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 ZINC000015363127 539616426 /nfs/dbraw/zinc/61/64/26/539616426.db2.gz ZLFINABPKAQPRU-UHFFFAOYSA-N 0 0 371.462 2.073 50 30 FEEARN C=CCn1c(SCC(N)=O)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C ZINC000016626506 539633939 /nfs/dbraw/zinc/63/39/39/539633939.db2.gz BNBPLSNEUJTLFF-HNNXBMFYSA-N 0 0 373.482 2.169 50 30 FEEARN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3ncnn32)cc(OC)c1OC ZINC000020085966 539672285 /nfs/dbraw/zinc/67/22/85/539672285.db2.gz WVRATPDGLUGCNM-MRXNPFEDSA-N 0 0 356.382 2.326 50 30 FEEARN CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000020445381 539674904 /nfs/dbraw/zinc/67/49/04/539674904.db2.gz PQRXBMJGPZVPGK-YXEAAEFPSA-N 0 0 352.481 2.334 50 30 FEEARN CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000020445321 539675051 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Cc1cc(NC(=O)[C@@H](C)N2CCCN(c3ccc(C#N)cc3)CC2)on1 ZINC000052800046 205188031 /nfs/dbraw/zinc/18/80/31/205188031.db2.gz RWWKWDBYKZULRV-OAHLLOKOSA-N 0 0 353.426 2.394 50 30 FEEARN C=CC/N=C1\S/C(=C\N(C)C)C(=O)N1S(=O)(=O)c1ccc(C)cc1 ZINC000057550989 205242641 /nfs/dbraw/zinc/24/26/41/205242641.db2.gz RPASYDYGMNPVTN-SJKKTQPASA-N 0 0 365.480 2.204 50 30 FEEARN CNC(=O)c1ccc(CN(CC(=O)NC2(C#N)CCCCC2)C2CC2)cc1 ZINC000058160072 205252192 /nfs/dbraw/zinc/25/21/92/205252192.db2.gz HNJUYJPRUBCABU-UHFFFAOYSA-N 0 0 368.481 2.353 50 30 FEEARN CC1=CC[C@@]2(COS(C)(=O)=O)CCCC[C@@]2(COS(C)(=O)=O)C1 ZINC000101138340 206226406 /nfs/dbraw/zinc/22/64/06/206226406.db2.gz PHMKWYZUQUCDDM-CABCVRRESA-N 0 0 366.501 2.226 50 30 FEEARN C=CCNC(=O)NC(=O)COc1ccccc1C(=O)Nc1ccccc1 ZINC000008313501 206215041 /nfs/dbraw/zinc/21/50/41/206215041.db2.gz OCJZNCIBTIZGRJ-UHFFFAOYSA-N 0 0 353.378 2.330 50 30 FEEARN COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104100622 206236172 /nfs/dbraw/zinc/23/61/72/206236172.db2.gz ISDOWDQIDBBNCI-IDTYTIONSA-N 0 0 354.318 2.313 50 30 FEEARN N#Cc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1 ZINC000011229369 206282532 /nfs/dbraw/zinc/28/25/32/206282532.db2.gz NUVWQBHRHDEKHK-UHFFFAOYSA-N 0 0 371.418 2.016 50 30 FEEARN Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2ccccc2C#N)cc1 ZINC000014772317 206313061 /nfs/dbraw/zinc/31/30/61/206313061.db2.gz LWPINKKSRURZQL-AWEZNQCLSA-N 0 0 358.419 2.277 50 30 FEEARN COc1nccc(N[C@@H]2COCC[C@H]2Oc2ccc(CO)cc2)c1C#N ZINC000219418901 206385753 /nfs/dbraw/zinc/38/57/53/206385753.db2.gz CCPWILNYUBDTCP-QZTJIDSGSA-N 0 0 355.394 2.103 50 30 FEEARN N#Cc1ccc(C(=O)N2CCC[C@]3(CCC(=O)N(CC4CC4)C3)C2)cn1 ZINC000077518507 542391680 /nfs/dbraw/zinc/39/16/80/542391680.db2.gz FKAMVGGJRAJYFJ-FQEVSTJZSA-N 0 0 352.438 2.208 50 30 FEEARN C[C@](C#N)(CCc1ccccc1)NC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1 ZINC000084637510 542718263 /nfs/dbraw/zinc/71/82/63/542718263.db2.gz WVIOVIDRPOJEJJ-RHSMWYFYSA-N 0 0 367.371 2.428 50 30 FEEARN 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263394787 /nfs/dbraw/zinc/39/47/87/263394787.db2.gz OCUCVZWHSLPGHH-UHFFFAOYSA-N 0 0 351.403 2.352 50 30 FEEARN C=CCn1c(=O)c(=O)n(CCC(=O)NCc2cccs2)c2ccccc21 ZINC000033106754 263394824 /nfs/dbraw/zinc/39/48/24/263394824.db2.gz DHHIGIVNBFMOHI-UHFFFAOYSA-N 0 0 369.446 2.117 50 30 FEEARN C#CCN(C1CCCCC1)S(=O)(=O)c1ccc(CNC(C)=O)s1 ZINC000058266568 518256353 /nfs/dbraw/zinc/25/63/53/518256353.db2.gz OTZVXDUDIZHDRL-UHFFFAOYSA-N 0 0 354.497 2.341 50 30 FEEARN C#CCN(Cc1ccc(F)cc1)C(=O)[C@@H]1CCCN(c2ncccn2)C1 ZINC000058342077 518261091 /nfs/dbraw/zinc/26/10/91/518261091.db2.gz SLKSKASGCBSUIV-QGZVFWFLSA-N 0 0 352.413 2.494 50 30 FEEARN C=CCNC(=O)N1CCO[C@@H](CN(CC(C)C)C(=O)c2ccccc2)C1 ZINC000037545404 518904429 /nfs/dbraw/zinc/90/44/29/518904429.db2.gz FUIKHEZFEYSJMJ-GOSISDBHSA-N 0 0 359.470 2.381 50 30 FEEARN CC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000085902142 519368307 /nfs/dbraw/zinc/36/83/07/519368307.db2.gz BMTFQTMRFOSRNN-INIZCTEOSA-N 0 0 370.365 2.166 50 30 FEEARN CCCCCCCCO[C@@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@@H](O)[C@@H]1NC(C)=O ZINC000230123713 520042266 /nfs/dbraw/zinc/04/22/66/520042266.db2.gz JUWNSVIJWPXXPM-RSJGLCBASA-N 0 0 373.490 2.106 50 30 FEEARN CN(CC(=O)NC1(C#N)CCCCCC1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000022842453 522460427 /nfs/dbraw/zinc/46/04/27/522460427.db2.gz VFXLCOUPZXWIDG-UHFFFAOYSA-N 0 0 367.453 2.088 50 30 FEEARN COc1ccc(-n2c3ccccc3nc(CCC(=O)OCC#N)c2=O)cc1 ZINC000004350335 523324354 /nfs/dbraw/zinc/32/43/54/523324354.db2.gz LEAJBPIXDDDLPB-UHFFFAOYSA-N 0 0 363.373 2.394 50 30 FEEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@H]2c2ccccc2)cc1 ZINC000006786540 523560123 /nfs/dbraw/zinc/56/01/23/523560123.db2.gz ZQIXYJNISDXMRW-KRWDZBQOSA-N 0 0 353.374 2.266 50 30 FEEARN Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102889380 525786784 /nfs/dbraw/zinc/78/67/84/525786784.db2.gz FAFFDMFTTCIQRJ-GROYHEBESA-N 0 0 371.389 2.019 50 30 FEEARN N#CC1(NC(=O)COC(=O)c2cc(=O)[nH]c3ccccc32)CCCCC1 ZINC000011461041 526436055 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Cc1cc(C)n(CC(=O)N2CCN(Cc3ccc(C#N)cc3)C[C@H]2C)n1 ZINC000170596556 546162102 /nfs/dbraw/zinc/16/21/02/546162102.db2.gz IWBXEZLVCKZRCR-QGZVFWFLSA-N 0 0 351.454 2.105 50 30 FEEARN COc1ccc(C=NN2CCOCC2)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000252639564 549674823 /nfs/dbraw/zinc/67/48/23/549674823.db2.gz YLUSEFJZSWPRGF-UHFFFAOYSA-N 0 0 373.413 2.131 50 30 FEEARN CCCCn1c(N=NCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000254514535 549699982 /nfs/dbraw/zinc/69/99/82/549699982.db2.gz PHAPAKSOMZCLAZ-UHFFFAOYSA-N 0 0 354.414 2.390 50 30 FEEARN Cn1c(=O)c(=Cc2ccc(-c3cccs3)cc2F)sc1=C(C#N)C#N ZINC000254579348 549701408 /nfs/dbraw/zinc/70/14/08/549701408.db2.gz SLANGFTVIXWIMZ-UHFFFAOYSA-N 0 0 367.430 2.341 50 30 FEEARN C[C@@]12[C@H]([C@@H]3C=C[C@H]1n1c(=O)n(-c4ccccc4)c(=O)n13)[C@]13CCCC[C@@]12O3 ZINC000257356453 549729614 /nfs/dbraw/zinc/72/96/14/549729614.db2.gz ICMDFULXSWOZPR-WNFWSTTGSA-N 0 0 363.417 2.184 50 30 FEEARN CC(C)CN1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)[C@@H](C)C1=O ZINC000494377215 561468288 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N#Cc1cccc([C@H](C#CC2(O)CCCC2)N2CCC(C(N)=O)CC2)c1 ZINC000096162839 542994586 /nfs/dbraw/zinc/99/45/86/542994586.db2.gz YUIFJXZQWDQWOS-IBGZPJMESA-N 0 0 351.450 2.105 50 30 FEEARN C[C@@]12[C@H]([C@@H]3C=C[C@H]1n1c(=O)n(-c4ccccc4)c(=O)n13)[C@@]13CCCC[C@]12O3 ZINC000104301989 543128380 /nfs/dbraw/zinc/12/83/80/543128380.db2.gz ICMDFULXSWOZPR-PXUMCECISA-N 0 0 363.417 2.184 50 30 FEEARN C#CCN1c2ccccc2[C@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)C1=O ZINC000001165777 263143398 /nfs/dbraw/zinc/14/33/98/263143398.db2.gz YYOJYKBRNPLZFP-LJQANCHMSA-N 0 0 350.330 2.035 50 30 FEEARN Cc1nc2c3ccccc3nc(SCC(=O)N[C@@](C)(C#N)C3CC3)n2n1 ZINC000008756356 263357125 /nfs/dbraw/zinc/35/71/25/263357125.db2.gz VQKQLWFAGKOSJI-SFHVURJKSA-N 0 0 366.450 2.487 50 30 FEEARN COc1cc(C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)ccc1OC(C)C ZINC000009174149 263360311 /nfs/dbraw/zinc/36/03/11/263360311.db2.gz RDZSRKRXDVPCPN-LJQANCHMSA-N 0 0 360.410 2.448 50 30 FEEARN C=CCNC(=O)c1ccc(OC)c(S(=O)(=O)N[C@@H]2CCCC[C@H]2C)c1 ZINC000022406739 263386094 /nfs/dbraw/zinc/38/60/94/263386094.db2.gz UZXTZNIHRAFQRU-UKRRQHHQSA-N 0 0 366.483 2.468 50 30 FEEARN CN1CCc2ccc(N[C@H]3CCN(c4sccc4C#N)C3=O)cc2C1=O ZINC000150810200 326668489 /nfs/dbraw/zinc/66/84/89/326668489.db2.gz MKEWYSNBHGKJLL-INIZCTEOSA-N 0 0 366.446 2.465 50 30 FEEARN C#CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccco1 ZINC000100875470 518343896 /nfs/dbraw/zinc/34/38/96/518343896.db2.gz NSYXWBSMNRPPSH-MSUUIHNZSA-N 0 0 360.416 2.074 50 30 FEEARN C=CCN(Cc1ccccc1Cl)C(=O)COc1ccc2nncn2n1 ZINC000055384806 518786471 /nfs/dbraw/zinc/78/64/71/518786471.db2.gz BIABDAWUEICPAB-UHFFFAOYSA-N 0 0 357.801 2.371 50 30 FEEARN CCOCCOC(=NC(=O)c1cccc(OC)c1)NC[C@H]1CCCO1 ZINC000004378820 519971984 /nfs/dbraw/zinc/97/19/84/519971984.db2.gz NQLWGNXORJABTC-MRXNPFEDSA-N 0 0 350.415 2.013 50 30 FEEARN COc1cc(/C=N\n2cnnc2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000032657381 522010727 /nfs/dbraw/zinc/01/07/27/522010727.db2.gz HPFWXLCXJCLVGW-YVNNLAQVSA-N 0 0 365.393 2.495 50 30 FEEARN COc1cc(/N=C2\SCC(=O)N2C[C@H]2CCCO2)cc(OC)c1OC ZINC000036611301 522015604 /nfs/dbraw/zinc/01/56/04/522015604.db2.gz UHJIMNXWEFWISH-NUMWXTGKSA-N 0 0 366.439 2.454 50 30 FEEARN COc1ccc(-c2nc(NC(=O)CNC(=O)c3ccoc3)n[nH]2)c(OC)c1 ZINC000058216569 523174496 /nfs/dbraw/zinc/17/44/96/523174496.db2.gz BRCFLTJIUZELGM-UHFFFAOYSA-N 0 0 371.353 2.100 50 30 FEEARN COCCCN1CC(=O)C(c2nc(-c3ccc(OC)cc3)cs2)=C1N ZINC000013551687 523294623 /nfs/dbraw/zinc/29/46/23/523294623.db2.gz QNEAZPHAFPVHIL-UHFFFAOYSA-N 0 0 359.451 2.367 50 30 FEEARN COC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)CC1=C(c2ccccc2)CCC1=O ZINC000082137031 523453316 /nfs/dbraw/zinc/45/33/16/523453316.db2.gz VBCBXOOJGRBUCU-GJZGRUSLSA-N 0 0 374.412 2.488 50 30 FEEARN COc1ccc(C=Nn2c(C)n[nH]c2=S)cc1Cn1ccc([N+](=O)[O-])n1 ZINC000002793547 523455405 /nfs/dbraw/zinc/45/54/05/523455405.db2.gz PAFCOZRUOBJZFQ-LZYBPNLTSA-N 0 0 373.398 2.293 50 30 FEEARN COc1ccc(N=C2NC(=O)C[C@@H](C(=O)NCCc3ccccc3)N2)cc1 ZINC000009061048 523470560 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COc1ccc(NC(=O)[C@@H]2CC(=O)N=C(NN=Cc3ccco3)S2)cc1 ZINC000252512099 549672214 /nfs/dbraw/zinc/67/22/14/549672214.db2.gz MKBDRKARLHCCCT-AWEZNQCLSA-N 0 0 372.406 2.239 50 30 FEEARN Cc1noc(C)c1CC(=O)N[C@H]1CC[C@H](Oc2nccnc2C#N)CC1 ZINC000252522994 549673201 /nfs/dbraw/zinc/67/32/01/549673201.db2.gz BPRPKMUIZVKDBE-HDJSIYSDSA-N 0 0 355.398 2.002 50 30 FEEARN CC(=NNC(=S)NCCCN1CCOCC1)c1ccc(Cl)s1 ZINC000254392293 549700519 /nfs/dbraw/zinc/70/05/19/549700519.db2.gz VTMOMLPRVSRCHJ-UHFFFAOYSA-N 0 0 360.936 2.312 50 30 FEEARN CC(C)Cn1c(N=NCc2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000254764365 549701138 /nfs/dbraw/zinc/70/11/38/549701138.db2.gz OHZKKIGNRVWDCZ-UHFFFAOYSA-N 0 0 358.377 2.077 50 30 FEEARN N#Cc1ccc(C=Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000254612643 549701336 /nfs/dbraw/zinc/70/13/36/549701336.db2.gz UUHQGMUXCHSOHU-UHFFFAOYSA-N 0 0 355.419 2.330 50 30 FEEARN Cc1ccc(C=NNC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)o1 ZINC000254734337 549701427 /nfs/dbraw/zinc/70/14/27/549701427.db2.gz 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Cc1cccc2nc(C(=O)N3CCN(c4ncccc4C#N)CC3)c(F)n21 ZINC000097805752 132231136 /nfs/dbraw/zinc/23/11/36/132231136.db2.gz FMOHUPDUALWDKM-UHFFFAOYSA-N 0 0 364.384 2.011 50 30 FEEARN CCOc1ccccc1CN1CCN(c2ccc(C#N)cn2)C[C@H]1CCO ZINC000106957560 132265926 /nfs/dbraw/zinc/26/59/26/132265926.db2.gz XWIJOVWRVOKBOK-LJQANCHMSA-N 0 0 366.465 2.425 50 30 FEEARN O=C1CN(c2cccc(C(F)(F)F)c2)C(=O)CN1/N=C/c1cccnc1 ZINC000001036177 132379679 /nfs/dbraw/zinc/37/96/79/132379679.db2.gz BURKCNQEEGDTEO-LSFURLLWSA-N 0 0 362.311 2.310 50 30 FEEARN N#Cc1cc([N+](=O)[O-])c(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1C#N ZINC000004088230 132386347 /nfs/dbraw/zinc/38/63/47/132386347.db2.gz BMAFYQCEWBHPNE-DOMZBBRYSA-N 0 0 361.361 2.124 50 30 biogenic FEEARN Cc1ccc2cc(CN3CCN(c4ncccc4C#N)CC3)c(=O)[nH]c2c1 ZINC000065488062 136136465 /nfs/dbraw/zinc/13/64/65/136136465.db2.gz CLNCXQPURMQNHX-UHFFFAOYSA-N 0 0 359.433 2.425 50 30 FEEARN Cc1cc(C)c(C#N)c(N2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)n1 ZINC000072425895 136146459 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COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1 ZINC000017440249 523970473 /nfs/dbraw/zinc/97/04/73/523970473.db2.gz NUYXXLBQLZMIPW-OAHLLOKOSA-N 0 0 372.421 2.199 50 30 biogenic,in-vitro FEEARN Cc1ccccc1OCC(=O)NCC#CCOc1ccc2c(c1)OCO2 ZINC000090730785 525279863 /nfs/dbraw/zinc/27/98/63/525279863.db2.gz UNXQGSHTROUESZ-UHFFFAOYSA-N 0 0 353.374 2.301 50 30 FEEARN Cc1cc(OCC(=O)ONC(=N)c2cccnc2)ccc1Br ZINC000004689290 525367806 /nfs/dbraw/zinc/36/78/06/525367806.db2.gz JVJNBOONGVXXAL-UHFFFAOYSA-N 0 0 364.199 2.395 50 30 FEEARN Cc1ccc(S(=O)([O-])=NC(=O)NCc2ccc(C[NH+](C)C)cc2)cc1 ZINC000023718862 525483833 /nfs/dbraw/zinc/48/38/33/525483833.db2.gz CZYJKPRUFGQWPR-UHFFFAOYSA-N 0 0 361.467 2.449 50 30 FEEARN Cc1ccc(C(=O)NCCc2nnc3ccc(SCC#N)nn32)cc1 ZINC000004358507 526172270 /nfs/dbraw/zinc/17/22/70/526172270.db2.gz QQVFITPFCYUSHG-UHFFFAOYSA-N 0 0 352.423 2.021 50 30 FEEARN N#Cc1ccc(OC[C@@H](O)CN2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000020405857 526676352 /nfs/dbraw/zinc/67/63/52/526676352.db2.gz 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539643266 /nfs/dbraw/zinc/64/32/66/539643266.db2.gz STHVRRJPUDSEFZ-HGEIODPWSA-N 0 0 366.429 2.243 50 30 FEEARN COC(=O)c1cc(CNC(=O)[C@H](C)Oc2ccc(C#N)cc2)ccc1OC ZINC000018060216 539645595 /nfs/dbraw/zinc/64/55/95/539645595.db2.gz PEWCIQVGMINQQO-ZDUSSCGKSA-N 0 0 368.389 2.437 50 30 FEEARN N#Cc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4)N4CCCN4[C@@H]3C2=O)cc1 ZINC000019169483 539652272 /nfs/dbraw/zinc/65/22/72/539652272.db2.gz KBSZIIDSUPTJLQ-FHWLQOOXSA-N 0 0 358.401 2.094 50 30 FEEARN C#C[C@@](O)(c1ccc(OCOC)cc1)[C@@H](O)c1ccc(OCOC)cc1 ZINC000019909189 539670561 /nfs/dbraw/zinc/67/05/61/539670561.db2.gz JDXDOJVMTZQQNP-VQTJNVASSA-N 0 0 358.390 2.206 50 30 FEEARN Cc1c2c(n3c4ccccc4nc3c1C#N)N(CCN1CCOCC1)CC2 ZINC000020029234 539671480 /nfs/dbraw/zinc/67/14/80/539671480.db2.gz IVPXCZPECLZCAZ-UHFFFAOYSA-N 0 0 361.449 2.362 50 30 FEEARN CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)C1CCCC1 ZINC000020060338 539672649 /nfs/dbraw/zinc/67/26/49/539672649.db2.gz LIFMTYSFNIDLHZ-UHFFFAOYSA-N 0 0 368.433 2.401 50 30 FEEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nnnn4[C@@H]3c3cccnc3)C2)cc1 ZINC000021775563 539687066 /nfs/dbraw/zinc/68/70/66/539687066.db2.gz JOEZYRODWKXFMM-AUUYWEPGSA-N 0 0 374.404 2.492 50 30 FEEARN Cc1ccccc1CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000024574750 539734701 /nfs/dbraw/zinc/73/47/01/539734701.db2.gz VWWUEVDFKJVFJY-UHFFFAOYSA-N 0 0 355.463 2.373 50 30 FEEARN N#Cc1cccc(S(=O)(=O)N2CSC[C@@H]2C(=O)Nc2ccccc2)c1 ZINC000026816417 539793723 /nfs/dbraw/zinc/79/37/23/539793723.db2.gz JGVHENAROUJLRY-MRXNPFEDSA-N 0 0 373.459 2.261 50 30 FEEARN COc1ccc2oc(C(=O)N3CC[C@@H](Oc4nccnc4C#N)C3)cc2c1 ZINC000225803736 209837461 /nfs/dbraw/zinc/83/74/61/209837461.db2.gz PFFGGSPFFZPZJV-CQSZACIVSA-N 0 0 364.361 2.397 50 30 FEEARN COc1cc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)cc(OC)c1O ZINC000028912745 539839905 /nfs/dbraw/zinc/83/99/05/539839905.db2.gz VKRHYVNNVMPULF-KPKJPENVSA-N 0 0 360.387 2.463 50 30 FEEARN C=CCn1c(S[C@H](C)C(=O)NC[C@@H]2CCCO2)nc2ccccc2c1=O ZINC000040158921 540008855 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C=CCNc1nc(N)nc2c1CCN(C(=O)c1cc(F)ccc1F)CC2 ZINC000072476347 541819615 /nfs/dbraw/zinc/81/96/15/541819615.db2.gz JUCPDUPPGGTQMG-UHFFFAOYSA-N 0 0 359.380 2.176 50 30 FEEARN Cc1ccc(N2CC[C@H](NS(=O)(=O)c3cccc(C#N)c3)C2=O)cc1C ZINC000096396312 209152857 /nfs/dbraw/zinc/15/28/57/209152857.db2.gz ZMFMNJFCTLQNAM-SFHVURJKSA-N 0 0 369.446 2.259 50 30 FEEARN C=C(C)CN(CC)C(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O ZINC000004284992 206630622 /nfs/dbraw/zinc/63/06/22/206630622.db2.gz JZRZBPUMOFEQER-FQEVSTJZSA-N 0 0 355.438 2.195 50 30 FEEARN C=CCNc1ncnc2c1CCN(C(=O)c1cn3ccsc3n1)CC2 ZINC000072477832 206677668 /nfs/dbraw/zinc/67/76/68/206677668.db2.gz QIADXXNZFYZKSJ-UHFFFAOYSA-N 0 0 354.439 2.025 50 30 FEEARN C=CCNc1ncnc2c1CCN(C(=O)c1ccc3c(c1)OCO3)CC2 ZINC000072475678 206680275 /nfs/dbraw/zinc/68/02/75/206680275.db2.gz AMVDZGYYTGGWAT-UHFFFAOYSA-N 0 0 352.394 2.044 50 30 FEEARN COc1cc(OC)c([C@@H]2C3C(=O)CCCC3=Nc3ncnn32)cc1OC ZINC000004716059 207042182 /nfs/dbraw/zinc/04/21/82/207042182.db2.gz 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N#Cc1ccc(C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)cc1 ZINC000032915410 136117486 /nfs/dbraw/zinc/11/74/86/136117486.db2.gz BFVYGSVYAUVQAP-UHFFFAOYSA-N 0 0 354.797 2.400 50 30 FEEARN CCOc1ccccc1CN1CCN(c2ncccc2C#N)C[C@@H]1CCO ZINC000072480915 136149724 /nfs/dbraw/zinc/14/97/24/136149724.db2.gz DHMLHECOQXDINQ-IBGZPJMESA-N 0 0 366.465 2.425 50 30 FEEARN CN(C)C(=O)Cn1cc2c(n1)[C@H](NC(=O)Nc1cccc(C#N)c1)CCC2 ZINC000096002752 542986825 /nfs/dbraw/zinc/98/68/25/542986825.db2.gz IAAUEYNDNKULQL-MRXNPFEDSA-N 0 0 366.425 2.042 50 30 FEEARN CCSc1ncc([C@@H](C#Cc2c(C)nn(C)c2C)N2CCOCC2)cn1 ZINC000096164976 542994035 /nfs/dbraw/zinc/99/40/35/542994035.db2.gz FPXWNERZBXEYQA-GOSISDBHSA-N 0 0 371.510 2.364 50 30 FEEARN Cc1cccn2c(=O)c(/C=N/C[C@@H]3CCCO3)c(NC[C@@H]3CCCO3)nc12 ZINC000096517716 542999290 /nfs/dbraw/zinc/99/92/90/542999290.db2.gz IKAITTIJOLZLNG-AIEOMDLASA-N 0 0 370.453 2.192 50 30 FEEARN C=CCn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004729164 263336399 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CCOC(=O)N1CCN([C@H]2CCCN(c3nc(C)ccc3C#N)C2)CC1 ZINC000072121763 535778977 /nfs/dbraw/zinc/77/89/77/535778977.db2.gz CYRNGHCEVQDBQQ-KRWDZBQOSA-N 0 0 357.458 2.005 50 30 FEEARN CN(c1cc(C#N)ccn1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000170609230 546165006 /nfs/dbraw/zinc/16/50/06/546165006.db2.gz YJEJMVYOCLKCIB-UHFFFAOYSA-N 0 0 356.407 2.053 50 30 FEEARN CC1(C)OC(=O)C([C@H]2C(=O)C(Br)=C[C@@H]2N2CCCC2)C(=O)O1 ZINC000198710980 548662439 /nfs/dbraw/zinc/66/24/39/548662439.db2.gz HKDPLILJDWRTKN-UWVGGRQHSA-N 0 0 372.215 2.008 50 30 FEEARN CCOC(=O)[C@@H](CCOC)NC(=O)CCSc1ccc(C#N)cc1 ZINC000225601281 548739433 /nfs/dbraw/zinc/73/94/33/548739433.db2.gz DYLALYVBHKADLJ-OAHLLOKOSA-N 0 0 350.440 2.125 50 30 FEEARN Cc1c(N=Nc2ccc(=O)c3ccc[nH]c2-3)c(=O)n(-c2ccccc2)n1C ZINC000252611587 549674659 /nfs/dbraw/zinc/67/46/59/549674659.db2.gz ILPPUCLTHDDDBU-UHFFFAOYSA-N 0 0 359.389 2.448 50 30 FEEARN N=c1c2cnn(-c3ccccc3)c2ncn1N=Cc1ccc2c(c1)OCO2 ZINC000252627280 549675282 /nfs/dbraw/zinc/67/52/82/549675282.db2.gz 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C=CCN(Cc1nc(=O)c2c(C)c(C)sc2[nH]1)C[C@@H](O)COC(C)C ZINC000036204815 539988552 /nfs/dbraw/zinc/98/85/52/539988552.db2.gz MXIHWERCOIRROJ-CQSZACIVSA-N 0 0 365.499 2.375 50 30 FEEARN Cc1ccnc2nc(C(=O)Nc3cccc(C#Cc4ccccn4)c3)nn21 ZINC000040051048 540005076 /nfs/dbraw/zinc/00/50/76/540005076.db2.gz KGBZECBIROLNOU-UHFFFAOYSA-N 0 0 354.373 2.480 50 30 FEEARN CCc1c(C)sc(N[C@](NC(C)=O)(C(=O)OC)C(F)(F)F)c1C#N ZINC000002337681 219438764 /nfs/dbraw/zinc/43/87/64/219438764.db2.gz HXBXSQSAZNYHCQ-CYBMUJFWSA-N 0 0 363.361 2.470 50 30 FEEARN CNc1oc(-c2cc(S(=O)(=O)N3CCCCC3)c(C)o2)nc1C#N ZINC000040288094 540009359 /nfs/dbraw/zinc/00/93/59/540009359.db2.gz AHECYSSLGZTTGO-UHFFFAOYSA-N 0 0 350.400 2.331 50 30 FEEARN CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2ncc(C#N)c(N)n2)cc1 ZINC000003332172 219501455 /nfs/dbraw/zinc/50/14/55/219501455.db2.gz IEVWCVJKDFEFRU-SECBINFHSA-N 0 0 356.411 2.008 50 30 FEEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc(F)cc1 ZINC000004201569 219554701 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N#CC1(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3cccs3)C2)CC1 ZINC000072473764 541818932 /nfs/dbraw/zinc/81/89/32/541818932.db2.gz BEQOPIPKNRAYFJ-GOEBONIOSA-N 0 0 357.479 2.434 50 30 FEEARN N#Cc1c(N)cc(N)nc1SCC(=O)NCCSc1ccccc1 ZINC000012600790 220012396 /nfs/dbraw/zinc/01/23/96/220012396.db2.gz CTAOJAVECQOXLS-UHFFFAOYSA-N 0 0 359.480 2.118 50 30 FEEARN C[C@@H](NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)c1ccccc1 ZINC000012734507 220022885 /nfs/dbraw/zinc/02/28/85/220022885.db2.gz HSRJQLLPDGCRPT-CQSZACIVSA-N 0 0 357.435 2.202 50 30 FEEARN CCCn1c2c(c(=O)n(C)c1=O)C(=O)C(=Cc1ccccc1OCC)N2 ZINC000012807665 220032497 /nfs/dbraw/zinc/03/24/97/220032497.db2.gz GXFAITTXKOJLMA-QBFSEMIESA-N 0 0 355.394 2.005 50 30 FEEARN C[C@@H](Sc1nnc(C(C)(C)C)n1N)C(=O)N(C)C1(C#N)CCCCC1 ZINC000021246536 220356033 /nfs/dbraw/zinc/35/60/33/220356033.db2.gz RDQCVLQAMXZXHO-GFCCVEGCSA-N 0 0 364.519 2.455 50 30 FEEARN N#CCC[C@H](C#N)Cn1c2ccccc2nc1C[C@@H]1CCS(=O)(=O)C1 ZINC000025062898 220474232 /nfs/dbraw/zinc/47/42/32/220474232.db2.gz 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N#Cc1nc(C2CC2)oc1N1CCN(Cc2nnsc2Cl)CC1 ZINC000096689438 222127767 /nfs/dbraw/zinc/12/77/67/222127767.db2.gz KPHVWINYQFQLNX-UHFFFAOYSA-N 0 0 350.835 2.251 50 30 FEEARN CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1 ZINC000101302478 222267785 /nfs/dbraw/zinc/26/77/85/222267785.db2.gz YOXNFYGTYFAVEN-LKGOISKRSA-N 0 0 352.481 2.431 50 30 FEEARN C=CC[C@]1(Cl)C(=O)C(Cl)=C(NCCCC(=O)OC)C1(OC)OC ZINC000100747326 222251599 /nfs/dbraw/zinc/25/15/99/222251599.db2.gz CUXOALBLUZGGKR-AWEZNQCLSA-N 0 0 366.241 2.105 50 30 FEEARN CCCn1c2c(c(=O)n(C)c1=O)C(=O)C(=Cc1ccc(SC)cc1)N2 ZINC000102971326 222316199 /nfs/dbraw/zinc/31/61/99/222316199.db2.gz NJPGYKJTCQSBJF-JLHYYAGUSA-N 0 0 357.435 2.328 50 30 FEEARN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3N3CCCN23)cc1 ZINC000104652458 222359427 /nfs/dbraw/zinc/35/94/27/222359427.db2.gz ISJNYABGQIYQEX-OTWHNJEPSA-N 0 0 358.401 2.094 50 30 FEEARN C=CCNC(=O)NC(=O)CSc1nnc(-c2ccccc2Cl)n1C ZINC000003451165 263329578 /nfs/dbraw/zinc/32/95/78/263329578.db2.gz 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326679260 /nfs/dbraw/zinc/67/92/60/326679260.db2.gz OEWSHKRXCMXHKX-UHFFFAOYSA-N 0 0 356.451 2.081 50 30 FEEARN C#CCN1CCCC[C@H]1C(=O)NCc1ccnc(OCC(F)(F)F)c1 ZINC000058250281 518271095 /nfs/dbraw/zinc/27/10/95/518271095.db2.gz AMDCDXRWTMEAHB-AWEZNQCLSA-N 0 0 355.360 2.127 50 30 FEEARN C#CCNC(=O)[C@H](C)Nc1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 ZINC000056154396 518283094 /nfs/dbraw/zinc/28/30/94/518283094.db2.gz ILSIRJWXMIKXNY-HNNXBMFYSA-N 0 0 371.462 2.346 50 30 FEEARN C#CC[C@@H]1NC(=O)N(C[C@@H](O)Cn2c3ccccc3c3ccccc32)C1=O ZINC000225437292 518338771 /nfs/dbraw/zinc/33/87/71/518338771.db2.gz WBBZYXQLBJPLFD-YOEHRIQHSA-N 0 0 361.401 2.099 50 30 FEEARN C=C(C)CN(CC)C(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O ZINC000005289455 518590584 /nfs/dbraw/zinc/59/05/84/518590584.db2.gz SSSJSSMNYUIPLA-HNNXBMFYSA-N 0 0 362.451 2.457 50 30 FEEARN C=CCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 ZINC000024610300 518883861 /nfs/dbraw/zinc/88/38/61/518883861.db2.gz VUCCMXKKNLQKJE-UHFFFAOYSA-N 0 0 356.875 2.184 50 30 FEEARN C=CCNC(=O)CCCn1nc(-c2ccc(OC)cc2)c(OC)cc1=O ZINC000096100938 518884722 /nfs/dbraw/zinc/88/47/22/518884722.db2.gz CJVSCYVQFCPUNU-UHFFFAOYSA-N 0 0 357.410 2.010 50 30 FEEARN C=CCNS(=O)(=O)c1ccc(C(=O)OCc2nnsc2Cl)cc1 ZINC000021470006 518957180 /nfs/dbraw/zinc/95/71/80/518957180.db2.gz QADJXLRUDKRYPT-UHFFFAOYSA-N 0 0 373.843 2.013 50 30 FEEARN C=CCn1c2ncccc2nc(N2CCN(C(=O)[C@H](C)CCC)CC2)c1=O ZINC000064579110 534450461 /nfs/dbraw/zinc/45/04/61/534450461.db2.gz VVDXTUDWYSCCGP-OAHLLOKOSA-N 0 0 369.469 2.062 50 30 FEEARN CCOc1cc(C(=O)N2CCOC[C@@H]2C#N)ccc1OCc1cccnc1 ZINC000076042336 520658549 /nfs/dbraw/zinc/65/85/49/520658549.db2.gz LQAXSBYGTLTLAE-KRWDZBQOSA-N 0 0 367.405 2.424 50 30 FEEARN COC(=O)c1ccc(OC(C)C)c(NCC(=O)N[C@](C)(C#N)C2CC2)c1 ZINC000058216972 522139548 /nfs/dbraw/zinc/13/95/48/522139548.db2.gz MTMNQGPVPYPSAN-LJQANCHMSA-N 0 0 359.426 2.481 50 30 FEEARN CN(CC(=O)Nc1cccc(F)c1)CC(=O)NC1(C#N)CCCCCC1 ZINC000032906719 522513072 /nfs/dbraw/zinc/51/30/72/522513072.db2.gz 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