smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)/C=c1/s/c(=C(\C#N)C(=O)NCCc2ccccc2)n(-c2ccccc2)c1=O ZINC000000958951 568646251 /nfs/dbraw/zinc/64/62/51/568646251.db2.gz QARQMLHQOHCCSM-FRLALAFRSA-N 0 0 433.489 0.886 50 30 ICEARN COC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCCc2ccccc2)n(-c2ccccc2)c1=O ZINC000000958953 568646158 /nfs/dbraw/zinc/64/61/58/568646158.db2.gz QARQMLHQOHCCSM-IVSMOVAOSA-N 0 0 433.489 0.886 50 30 ICEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)OC)=C(N)OC(CC(=O)OC)=C2C(=O)OC ZINC000001321223 568779954 /nfs/dbraw/zinc/77/99/54/568779954.db2.gz IYSOSUUIABSQTJ-JOCHJYFZSA-N 0 0 442.424 0.821 50 30 ICEARN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)OC)=C(N)OC(CC(=O)OC)=C2C(=O)OC ZINC000001321224 568779972 /nfs/dbraw/zinc/77/99/72/568779972.db2.gz IYSOSUUIABSQTJ-QFIPXVFZSA-N 0 0 442.424 0.821 50 30 ICEARN COc1ccc(S(=O)(=O)N/N=C/c2c(=O)n3ccccc3nc2N2CCOCC2)cc1 ZINC000001481413 525018196 /nfs/dbraw/zinc/01/81/96/525018196.db2.gz KRGCOQCUSHXSND-KGENOOAVSA-N 0 0 443.485 0.852 50 30 ICEARN Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H]3OC(C)(C)O[C@@H]23)cc1 ZINC000001698988 569256466 /nfs/dbraw/zinc/25/64/66/569256466.db2.gz DJTYEGXHECVJDF-HJWJTTGWSA-N 0 0 438.458 0.668 50 30 ICEARN COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1OC ZINC000002316309 523682285 /nfs/dbraw/zinc/68/22/85/523682285.db2.gz HLIYBGCHJDHXTM-UHFFFAOYSA-N 0 0 437.503 0.793 50 30 ICEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@@]12c1ccccc1N(CC(=O)OC)C2=O ZINC000002362955 569287848 /nfs/dbraw/zinc/28/78/48/569287848.db2.gz HPGPXQICAJLVGV-JOCHJYFZSA-N 0 0 442.424 0.821 50 30 ICEARN N#Cc1c(SCC(=O)N2CCOCC2)nsc1SCC(=O)N1CCOCC1 ZINC000002387508 562927295 /nfs/dbraw/zinc/92/72/95/562927295.db2.gz LUUSAYQHOAEYJT-UHFFFAOYSA-N 0 0 428.561 0.917 50 30 ICEARN CCOC(=O)/C=c1/s/c(=C(/C#N)C(=O)NC)n(-c2ccc(Br)cc2)c1=O ZINC000002404854 569300028 /nfs/dbraw/zinc/30/00/28/569300028.db2.gz XJIRHEYDTGXFEH-WWUVOSSJSA-N 0 0 436.287 0.425 50 30 ICEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@]12c1ccccc1N(CC(=O)OC)C2=O ZINC000002482371 518974908 /nfs/dbraw/zinc/97/49/08/518974908.db2.gz HPGPXQICAJLVGV-QFIPXVFZSA-N 0 0 442.424 0.821 50 30 ICEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@@]12c1ccccc1N(CC(N)=O)C2=O ZINC000002497132 562928277 /nfs/dbraw/zinc/92/82/77/562928277.db2.gz ZXDXIRCEHKWLHJ-JOCHJYFZSA-N 0 0 441.440 0.523 50 30 ICEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@]12c1ccccc1N(CC(N)=O)C2=O ZINC000002497134 562928255 /nfs/dbraw/zinc/92/82/55/562928255.db2.gz ZXDXIRCEHKWLHJ-QFIPXVFZSA-N 0 0 441.440 0.523 50 30 ICEARN NC1=C(c2ccccc2)C(=O)CN1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000003216086 569441850 /nfs/dbraw/zinc/44/18/50/569441850.db2.gz LYYZDWKFBBPGFE-UHFFFAOYSA-N 0 0 442.497 0.565 50 30 ICEARN COc1cc(C=CC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OCC#N ZINC000003360495 562934847 /nfs/dbraw/zinc/93/48/47/562934847.db2.gz OMEYCEOAOMINJR-FNORWQNLSA-N 0 0 428.401 0.016 50 30 ICEARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3cccnc3)sc2=C(C#N)[C@H]1c1cccnc1 ZINC000003663053 562937650 /nfs/dbraw/zinc/93/76/50/562937650.db2.gz HJFIULLLRWQZBM-VHEJECIDSA-N 0 0 431.477 0.691 50 30 ICEARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3cccnc3)sc2=C(C#N)[C@@H]1c1cccnc1 ZINC000003663055 562937625 /nfs/dbraw/zinc/93/76/25/562937625.db2.gz HJFIULLLRWQZBM-STKCSNAVSA-N 0 0 431.477 0.691 50 30 ICEARN CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)NO ZINC000004507482 568774376 /nfs/dbraw/zinc/77/43/76/568774376.db2.gz VVGFLHRPYCTXGJ-IRXDYDNUSA-N 0 0 434.493 0.940 50 30 ICEARN CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)NO ZINC000004507483 568774364 /nfs/dbraw/zinc/77/43/64/568774364.db2.gz VVGFLHRPYCTXGJ-SJORKVTESA-N 0 0 434.493 0.940 50 30 ICEARN CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)NO ZINC000004507486 568774339 /nfs/dbraw/zinc/77/43/39/568774339.db2.gz VVGFLHRPYCTXGJ-DLBZAZTESA-N 0 0 434.493 0.940 50 30 ICEARN CC(C)C[C@@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)NO ZINC000004507487 568774299 /nfs/dbraw/zinc/77/42/99/568774299.db2.gz VVGFLHRPYCTXGJ-IAGOWNOFSA-N 0 0 434.493 0.940 50 30 ICEARN Cn1c2nc(N=NCc3cc(Br)ccc3O)n(CCO)c2c(=O)n(C)c1=O ZINC000005226301 556038373 /nfs/dbraw/zinc/03/83/73/556038373.db2.gz XPCCBFGTMGKHKD-QGMBQPNBSA-N 0 0 437.254 0.340 50 30 biogenic ICEARN CCn1c(NN=C2C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)[nH]c(=O)n2C ZINC000005295915 556043861 /nfs/dbraw/zinc/04/38/61/556043861.db2.gz RBVORYWPJQICEA-UHFFFAOYSA-N 0 0 432.238 0.974 50 30 ICEARN CN(/N=C/c1ccc2c(c1)OCO2)c1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000006878778 562948469 /nfs/dbraw/zinc/94/84/69/562948469.db2.gz HCPGMEYSYAMBNF-FYJGNVAPSA-N 0 0 427.465 0.744 50 30 ICEARN COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(OC)c1O ZINC000006906035 562948501 /nfs/dbraw/zinc/94/85/01/562948501.db2.gz XYCSUHCWBVIYOT-FYJGNVAPSA-N 0 0 445.480 0.714 50 30 ICEARN COc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1[N+](=O)[O-] ZINC000008397521 556164192 /nfs/dbraw/zinc/16/41/92/556164192.db2.gz VGRHKBLCWMRLDF-DEDYPNTBSA-N 0 0 444.452 0.908 50 30 ICEARN COc1ccc([N+](=O)[O-])cc1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1 ZINC000008427464 525452861 /nfs/dbraw/zinc/45/28/61/525452861.db2.gz XCUMDFJYLQYYGB-DEDYPNTBSA-N 0 0 444.452 0.908 50 30 ICEARN COc1c(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)cccc1[N+](=O)[O-] ZINC000008427467 556169663 /nfs/dbraw/zinc/16/96/63/556169663.db2.gz BDILAMBHYGKYTL-DEDYPNTBSA-N 0 0 444.452 0.908 50 30 ICEARN CC(=O)O[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1 ZINC000008626868 556193817 /nfs/dbraw/zinc/19/38/17/556193817.db2.gz GHJVZRAILPFSAM-BRWVUGGUSA-N 0 0 438.458 0.778 50 30 ICEARN CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1 ZINC000008626869 556193840 /nfs/dbraw/zinc/19/38/40/556193840.db2.gz GHJVZRAILPFSAM-GVDBMIGSSA-N 0 0 438.458 0.778 50 30 ICEARN CCCOc1cccc(C=NNc2nc3c(ncnc3N)n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c1 ZINC000008636781 556194740 /nfs/dbraw/zinc/19/47/40/556194740.db2.gz DYXIEGFSIAWALO-BFOYEYIUSA-N 0 0 443.464 0.255 50 30 ICEARN Nc1ncnc2c1nc(N=NCc1ccc3ccccc3n1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000008636793 556194781 /nfs/dbraw/zinc/19/47/81/556194781.db2.gz AAMFNUBZOVLAEY-RLQACNGASA-N 0 0 436.432 0.014 50 30 ICEARN Nc1ncnc2c1nc(NN=Cc1ccnc3ccccc13)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000008637258 556195370 /nfs/dbraw/zinc/19/53/70/556195370.db2.gz MXYYYAAHYYMFPZ-CHPBWRETSA-N 0 0 436.432 0.014 50 30 ICEARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3ccncc3)sc2=C(C#N)[C@@H]1c1ccncc1 ZINC000008659851 569469749 /nfs/dbraw/zinc/46/97/49/569469749.db2.gz BZVSPCCGVKYTFA-NIFLVVHWSA-N 0 0 431.477 0.691 50 30 ICEARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3ccncc3)sc2=C(C#N)[C@H]1c1ccncc1 ZINC000008659852 569469753 /nfs/dbraw/zinc/46/97/53/569469753.db2.gz BZVSPCCGVKYTFA-ZFOVBUMHSA-N 0 0 431.477 0.691 50 30 ICEARN NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1CCc1ccc(S(N)(=O)=O)cc1 ZINC000008717918 569471191 /nfs/dbraw/zinc/47/11/91/569471191.db2.gz IWMCMXTWAMKSNU-UHFFFAOYSA-N 0 0 425.470 0.325 50 30 ICEARN COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCCCc2[nH]nc(N)c2C#N)cc1 ZINC000008725333 569472145 /nfs/dbraw/zinc/47/21/45/569472145.db2.gz VCPIZEXVYCHHEY-QGZVFWFLSA-N 0 0 432.506 0.774 50 30 ICEARN COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCCc2[nH]nc(N)c2C#N)cc1 ZINC000008725334 569472121 /nfs/dbraw/zinc/47/21/21/569472121.db2.gz VCPIZEXVYCHHEY-KRWDZBQOSA-N 0 0 432.506 0.774 50 30 ICEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2c3ccccc3NC(=O)C2(C)C)c1=O ZINC000008753942 569473777 /nfs/dbraw/zinc/47/37/77/569473777.db2.gz JQNZTSGXIQTNQT-UHFFFAOYSA-N 0 0 425.445 0.308 50 30 ICEARN N#Cc1ccsc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1 ZINC000008824754 569477259 /nfs/dbraw/zinc/47/72/59/569477259.db2.gz SQZGHQOVECEROS-UHFFFAOYSA-N 0 0 439.431 0.570 50 30 ICEARN N#CC1(C(=O)OCC(=O)N2CCN(C(=O)COC(=O)C3(C#N)CCCC3)CC2)CCCC1 ZINC000008824817 569477252 /nfs/dbraw/zinc/47/72/52/569477252.db2.gz HOBSZUPYHCHFQM-UHFFFAOYSA-N 0 0 444.488 0.912 50 30 ICEARN Nc1ncnc2c1nc(NN=Cc1ccnc3ccccc13)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000008918577 569486306 /nfs/dbraw/zinc/48/63/06/569486306.db2.gz MXYYYAAHYYMFPZ-IMFQFPMYSA-N 0 0 436.432 0.014 50 30 biogenic ICEARN CC(C)OC[C@H](O)Cn1c([N-][NH+]=Cc2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008970510 569492030 /nfs/dbraw/zinc/49/20/30/569492030.db2.gz ZUMROTAQVRFEEU-YJCKXXIQSA-N 0 0 443.508 0.721 50 30 ICEARN CC(C)OC[C@@H](O)Cn1c([N-][NH+]=Cc2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008970512 569492048 /nfs/dbraw/zinc/49/20/48/569492048.db2.gz ZUMROTAQVRFEEU-CPHRPENTSA-N 0 0 443.508 0.721 50 30 ICEARN CCCOc1ccccc1C=NNc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000008986584 569174729 /nfs/dbraw/zinc/17/47/29/569174729.db2.gz SSSPWAWBWMVYGZ-CJCIBBIBSA-N 0 0 443.464 0.255 50 30 ICEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(C)n3-c2ccc(S(N)(=O)=O)cc2)n(C)c1=O ZINC000009059761 569499419 /nfs/dbraw/zinc/49/94/19/569499419.db2.gz QRICQMBKQKXSHQ-UHFFFAOYSA-N 0 0 428.474 0.671 50 30 ICEARN CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2ncc(C#N)c(N)n2)CC1 ZINC000009096537 132303043 /nfs/dbraw/zinc/30/30/43/132303043.db2.gz OQNQZIGCYOXINT-UHFFFAOYSA-N 0 0 447.546 0.743 50 30 ICEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)CN1CCN(C(=O)C(=O)N2CCOCC2)CC1 ZINC000009113336 524033880 /nfs/dbraw/zinc/03/38/80/524033880.db2.gz HNKULXRDESOSCG-PGMHBOJBSA-N 0 0 440.544 0.870 50 30 ICEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C#N ZINC000009115794 569502827 /nfs/dbraw/zinc/50/28/27/569502827.db2.gz BGYTZHFYSZVWLX-AWEZNQCLSA-N 0 0 439.476 0.541 50 30 ICEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C#N ZINC000009115797 569502828 /nfs/dbraw/zinc/50/28/28/569502828.db2.gz BGYTZHFYSZVWLX-CQSZACIVSA-N 0 0 439.476 0.541 50 30 ICEARN COc1ccc(C(=O)NC(=O)COC(=O)CNS(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000009128962 569505677 /nfs/dbraw/zinc/50/56/77/569505677.db2.gz BJGDUMOTWSBQOF-UHFFFAOYSA-N 0 0 431.426 0.345 50 30 ICEARN Cn1c2ncn(CC(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)c2c(=O)n(C)c1=O ZINC000009140253 562967878 /nfs/dbraw/zinc/96/78/78/562967878.db2.gz NBFZQIGQNMORDI-UHFFFAOYSA-N 0 0 430.808 0.141 50 30 ICEARN CC(C)OC[C@H](O)Cn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000009144880 569507362 /nfs/dbraw/zinc/50/73/62/569507362.db2.gz NZXVQXQETDVZRY-AVVUEXNVSA-N 0 0 445.436 0.563 50 30 ICEARN CC(C)OC[C@@H](O)Cn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000009144881 519772468 /nfs/dbraw/zinc/77/24/68/519772468.db2.gz NZXVQXQETDVZRY-CSLHCHJMSA-N 0 0 445.436 0.563 50 30 ICEARN CC(C)OC[C@H](O)Cn1c(N=NCc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000009144917 519774378 /nfs/dbraw/zinc/77/43/78/519774378.db2.gz QFPRQSDFIHEVAX-AVVUEXNVSA-N 0 0 445.436 0.563 50 30 ICEARN N#Cc1c(N)n[nH]c1CCCNC(=O)[C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 ZINC000009156709 569508355 /nfs/dbraw/zinc/50/83/55/569508355.db2.gz DKHVAVZNGNFIKH-OAHLLOKOSA-N 0 0 427.490 0.526 50 30 ICEARN N#Cc1c(N)n[nH]c1CCCNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 ZINC000009156710 569508358 /nfs/dbraw/zinc/50/83/58/569508358.db2.gz DKHVAVZNGNFIKH-HNNXBMFYSA-N 0 0 427.490 0.526 50 30 ICEARN Cn1c2nc(N=NCc3cccnc3)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000009158558 569508507 /nfs/dbraw/zinc/50/85/07/569508507.db2.gz YAZPCXBIHDOQPO-QCXKMSLLSA-N 0 0 435.444 0.704 50 30 ICEARN Cn1c2nc(N=NCc3cccnc3)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000009158560 569508520 /nfs/dbraw/zinc/50/85/20/569508520.db2.gz YAZPCXBIHDOQPO-QHBIDGPYSA-N 0 0 435.444 0.704 50 30 ICEARN Cn1c2nc(N=NCc3ccncc3)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000009192842 569510786 /nfs/dbraw/zinc/51/07/86/569510786.db2.gz QMXYJBFAMZGUCZ-QCXKMSLLSA-N 0 0 435.444 0.704 50 30 ICEARN Cn1c2nc(N=NCc3ccncc3)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000009192843 569510781 /nfs/dbraw/zinc/51/07/81/569510781.db2.gz QMXYJBFAMZGUCZ-QHBIDGPYSA-N 0 0 435.444 0.704 50 30 ICEARN C=CCN(CC=C)C(=O)COC(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1 ZINC000009219449 569512511 /nfs/dbraw/zinc/51/25/11/569512511.db2.gz VBPNDLYQDZYZNR-UHFFFAOYSA-N 0 0 440.478 0.683 50 30 ICEARN COCCn1c(N=NCc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000009240851 569514650 /nfs/dbraw/zinc/51/46/50/569514650.db2.gz YPNSDENKMUIIGJ-QGMBQPNBSA-N 0 0 437.254 0.984 50 30 ICEARN C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O ZINC000009254971 569516460 /nfs/dbraw/zinc/51/64/60/569516460.db2.gz OTMDXPLIOLIKQB-FQEVSTJZSA-N 0 0 445.501 0.112 50 30 ICEARN C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O ZINC000009254973 569516457 /nfs/dbraw/zinc/51/64/57/569516457.db2.gz OTMDXPLIOLIKQB-HXUWFJFHSA-N 0 0 445.501 0.112 50 30 ICEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(CC)[C@@H]3CCS(=O)(=O)C3)cc2C1=O ZINC000009283548 518850552 /nfs/dbraw/zinc/85/05/52/518850552.db2.gz AOBHWOPMIYKNDV-CQSZACIVSA-N 0 0 434.470 0.661 50 30 ICEARN COc1ccc(CNC(=O)COC(=O)CNS(=O)(=O)c2ccccc2C#N)cc1OC ZINC000009284131 569519002 /nfs/dbraw/zinc/51/90/02/569519002.db2.gz XBZUMPOLYZQLAA-UHFFFAOYSA-N 0 0 447.469 0.713 50 30 ICEARN Cn1c2nc(NN=C3C(=O)Nc4ccccc43)n(C[C@H](O)c3ccccc3)c2c(=O)[nH]c1=O ZINC000009292647 569519982 /nfs/dbraw/zinc/51/99/82/569519982.db2.gz CWROLKNGJJNUDU-HNNXBMFYSA-N 0 0 445.439 0.925 50 30 ICEARN Cn1c2nc(NN=C3C(=O)Nc4ccccc43)n(C[C@@H](O)c3ccccc3)c2c(=O)[nH]c1=O ZINC000009292648 569520024 /nfs/dbraw/zinc/52/00/24/569520024.db2.gz CWROLKNGJJNUDU-OAHLLOKOSA-N 0 0 445.439 0.925 50 30 ICEARN COC(=O)c1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000009296503 569520449 /nfs/dbraw/zinc/52/04/49/569520449.db2.gz HNZPBOSMQIQMML-KGENOOAVSA-N 0 0 427.465 0.777 50 30 ICEARN Cn1c2nc(N=NCc3ccc(Br)cc3O)n(CCO)c2c(=O)n(C)c1=O ZINC000009311090 569521757 /nfs/dbraw/zinc/52/17/57/569521757.db2.gz LBLMXKVBMQCNDV-QGMBQPNBSA-N 0 0 437.254 0.340 50 30 ICEARN Cn1c2nc(N3CCCCC3)n(CC=NN=C3C(=O)Nc4ccccc43)c2c(=O)[nH]c1=O ZINC000009350978 569524875 /nfs/dbraw/zinc/52/48/75/569524875.db2.gz GXOKBILPSUKTBD-LSFURLLWSA-N 0 0 434.460 0.841 50 30 ICEARN N#Cc1c(=O)n(CC(=O)N2CCN(C(=O)c3cccs3)CC2)c(=O)n2c1CCCCC2 ZINC000009366565 569526258 /nfs/dbraw/zinc/52/62/58/569526258.db2.gz FXMLSESMZHGOQU-UHFFFAOYSA-N 0 0 441.513 0.654 50 30 ICEARN N#Cc1c(N)n[nH]c1CCCNC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000009367099 569526374 /nfs/dbraw/zinc/52/63/74/569526374.db2.gz IDZXXCQSRBOIIE-UHFFFAOYSA-N 0 0 441.517 0.773 50 30 ICEARN CCn1c(NN=C2c3cc(Br)ccc3NC2=O)nc2c1c(=O)n(C)c(=O)n2C ZINC000009404911 569529735 /nfs/dbraw/zinc/52/97/35/569529735.db2.gz QJCVGRKDPXXBTL-UHFFFAOYSA-N 0 0 446.265 0.984 50 30 ICEARN N#Cc1c(=O)n(CC(=O)N2CCN(C(=O)c3ccco3)CC2)c(=O)n2c1CCCCC2 ZINC000009446115 569535808 /nfs/dbraw/zinc/53/58/08/569535808.db2.gz GFCYGLNFQLMJCS-UHFFFAOYSA-N 0 0 425.445 0.186 50 30 ICEARN Cn1c2ncn(CC(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000009464601 569537719 /nfs/dbraw/zinc/53/77/19/569537719.db2.gz OHASSVSPQJNUNO-UHFFFAOYSA-N 0 0 442.407 0.063 50 30 ICEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000009464796 569537756 /nfs/dbraw/zinc/53/77/56/569537756.db2.gz ZCDJKODWYZTAAU-LJQANCHMSA-N 0 0 439.490 0.724 50 30 ICEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000009464798 569537781 /nfs/dbraw/zinc/53/77/81/569537781.db2.gz ZCDJKODWYZTAAU-IBGZPJMESA-N 0 0 439.490 0.724 50 30 ICEARN CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(C#N)c2)cc1[N+](=O)[O-] ZINC000009506987 569541900 /nfs/dbraw/zinc/54/19/00/569541900.db2.gz MDFCQADRJCYAJQ-UHFFFAOYSA-N 0 0 447.429 0.968 50 30 ICEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1 ZINC000009508089 562972463 /nfs/dbraw/zinc/97/24/63/562972463.db2.gz RRDVGXIYLNMDHX-UHFFFAOYSA-N 0 0 437.481 0.870 50 30 ICEARN C=CCNC(=O)NC(=O)COC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl ZINC000009510203 569542691 /nfs/dbraw/zinc/54/26/91/569542691.db2.gz ALWYKURBOIRNOA-UHFFFAOYSA-N 0 0 445.259 0.394 50 30 ICEARN N#Cc1c2n(c(=O)n(CC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c1=O)CCC2 ZINC000009643052 569555880 /nfs/dbraw/zinc/55/58/80/569555880.db2.gz OZTFTYYLBRNMOZ-UHFFFAOYSA-N 0 0 443.485 0.251 50 30 ICEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)CC3(CCCC3)C2=O)CC1 ZINC000009691109 569561025 /nfs/dbraw/zinc/56/10/25/569561025.db2.gz KTLFZJRFUKGCIV-UHFFFAOYSA-N 0 0 444.513 0.710 50 30 ICEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)cc2C1=O ZINC000009691312 555602892 /nfs/dbraw/zinc/60/28/92/555602892.db2.gz HOIQKSWPAFDZOL-UHFFFAOYSA-N 0 0 431.426 0.437 50 30 ICEARN C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(N)=O)c1=O ZINC000009692721 569561164 /nfs/dbraw/zinc/56/11/64/569561164.db2.gz YHQMFFHLAMKASR-UHFFFAOYSA-N 0 0 436.424 0.493 50 30 ICEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2C1=O ZINC000009701685 518851425 /nfs/dbraw/zinc/85/14/25/518851425.db2.gz LOAQHJIVKUQAHK-UHFFFAOYSA-N 0 0 443.437 0.912 50 30 ICEARN C=CCNC(=O)C(=O)NCC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1OC ZINC000009739772 569565105 /nfs/dbraw/zinc/56/51/05/569565105.db2.gz CYMBEQVOZRSLPV-UHFFFAOYSA-N 0 0 426.495 0.083 50 30 ICEARN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COC(C)C)cc1 ZINC000009849166 569571292 /nfs/dbraw/zinc/57/12/92/569571292.db2.gz FILKNUNAEOSVDB-WPZNHYQYSA-N 0 0 444.492 0.674 50 30 ICEARN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COC(C)C)cc1 ZINC000009849167 569571346 /nfs/dbraw/zinc/57/13/46/569571346.db2.gz FILKNUNAEOSVDB-GTQIFZCBSA-N 0 0 444.492 0.674 50 30 ICEARN CC(C)OC[C@H](O)Cn1c(N=NCc2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C ZINC000009849168 569571309 /nfs/dbraw/zinc/57/13/09/569571309.db2.gz KKBMLRBEVZTLIV-SCDDIDHTSA-N 0 0 430.465 0.371 50 30 ICEARN CC(C)OC[C@@H](O)Cn1c(N=NCc2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C ZINC000009849169 569571299 /nfs/dbraw/zinc/57/12/99/569571299.db2.gz KKBMLRBEVZTLIV-SLSPDHCBSA-N 0 0 430.465 0.371 50 30 ICEARN C=CCOC[C@@H](O)Cn1c(N=NC(C)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000009849178 120882698 /nfs/dbraw/zinc/88/26/98/120882698.db2.gz UUESRFWLLCHIPE-YQCVNYCESA-N 0 0 426.477 0.833 50 30 ICEARN C=CCOC[C@H](O)Cn1c(N=NC(C)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000009849179 569571328 /nfs/dbraw/zinc/57/13/28/569571328.db2.gz UUESRFWLLCHIPE-BRABVMKYSA-N 0 0 426.477 0.833 50 30 ICEARN C=CCOc1ccc(C=NNc2nc3c(ncnc3N)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000009886208 569572905 /nfs/dbraw/zinc/57/29/05/569572905.db2.gz IBZXNBLIWOXDRM-CJCIBBIBSA-N 0 0 441.448 0.031 50 30 biogenic ICEARN CNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1 ZINC000010024744 569151576 /nfs/dbraw/zinc/15/15/76/569151576.db2.gz GLACYGQJUHVQCO-UHFFFAOYSA-N 0 0 448.526 0.613 50 30 ICEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccc(F)cc2)CC1 ZINC000010215851 569579212 /nfs/dbraw/zinc/57/92/12/569579212.db2.gz QYKQWSXGKACGIH-UHFFFAOYSA-N 0 0 430.461 0.960 50 30 ICEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)cc1 ZINC000010451919 569582283 /nfs/dbraw/zinc/58/22/83/569582283.db2.gz SJENULAJPQCXDZ-UHFFFAOYSA-N 0 0 426.454 0.999 50 30 ICEARN N#Cc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(C#N)cc2)cc1 ZINC000010807710 557028983 /nfs/dbraw/zinc/02/89/83/557028983.db2.gz CZROPODWDLAACP-UHFFFAOYSA-N 0 0 434.408 0.676 50 30 ICEARN CCn1cc(C#N)c(=O)n(CC(=O)N2CCCc3cc(S(=O)(=O)N(C)C)ccc32)c1=O ZINC000010855686 536017858 /nfs/dbraw/zinc/01/78/58/536017858.db2.gz ZKMVONQJHRLJCM-UHFFFAOYSA-N 0 0 445.501 0.131 50 30 ICEARN C=CCn1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccc(S(N)(=O)=O)cc2)n(C)c1=O ZINC000012289043 519156223 /nfs/dbraw/zinc/15/62/23/519156223.db2.gz OVZBESJJBBVJPV-UHFFFAOYSA-N 0 0 428.474 0.589 50 30 ICEARN C=C(C)Cn1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccc(S(N)(=O)=O)cc2)n(C)c1=O ZINC000012289044 518637650 /nfs/dbraw/zinc/63/76/50/518637650.db2.gz MJBJUUGATOUCSS-UHFFFAOYSA-N 0 0 442.501 0.979 50 30 ICEARN Cn1c(NN=C2c3ccc(Br)cc3NC2=O)nc2c1c(=O)n(C)c(=O)n2C ZINC000012340641 527074824 /nfs/dbraw/zinc/07/48/24/527074824.db2.gz IJYDKKZAFVHUKO-UHFFFAOYSA-N 0 0 432.238 0.502 50 30 ICEARN C=CCn1c2c(c(=O)[nH]c1=O)[C@](NS(=O)(=O)c1ccccc1)(C(F)(F)F)C(=O)N2 ZINC000012363712 519259587 /nfs/dbraw/zinc/25/95/87/519259587.db2.gz UDMUIKXBVOJXJJ-OAHLLOKOSA-N 0 0 430.364 0.411 50 30 ICEARN C=CCn1c2c(c(=O)[nH]c1=O)[C@@](NS(=O)(=O)c1ccccc1)(C(F)(F)F)C(=O)N2 ZINC000012363715 519259137 /nfs/dbraw/zinc/25/91/37/519259137.db2.gz UDMUIKXBVOJXJJ-HNNXBMFYSA-N 0 0 430.364 0.411 50 30 ICEARN CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(CCOC(=O)c3ccccc3)CN2)cc1 ZINC000012379688 519730984 /nfs/dbraw/zinc/73/09/84/519730984.db2.gz HBPHOVMLGLNVIU-UHFFFAOYSA-N 0 0 445.501 0.957 50 30 ICEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COC(C)C)cc1 ZINC000012401625 523450437 /nfs/dbraw/zinc/45/04/37/523450437.db2.gz MSTKKYMEVYLXEJ-SCDDIDHTSA-N 0 0 430.465 0.664 50 30 ICEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COC(C)C)cc1 ZINC000012401626 523450067 /nfs/dbraw/zinc/45/00/67/523450067.db2.gz MSTKKYMEVYLXEJ-SLSPDHCBSA-N 0 0 430.465 0.664 50 30 ICEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1N1CCC(C(N)=O)CC1 ZINC000012421122 557837498 /nfs/dbraw/zinc/83/74/98/557837498.db2.gz LSXVSXDDYLJAGE-UHFFFAOYSA-N 0 0 445.501 0.936 50 30 ICEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NCCN1CCOCC1 ZINC000012421124 557837566 /nfs/dbraw/zinc/83/75/66/557837566.db2.gz MVMRNKJKESPZMK-UHFFFAOYSA-N 0 0 447.517 0.978 50 30 ICEARN C=CCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CCN1CCOCC1)c(=O)n2C ZINC000012518312 519150063 /nfs/dbraw/zinc/15/00/63/519150063.db2.gz KOVBKOIVMRTMLG-UHFFFAOYSA-N 0 0 427.509 0.526 50 30 ICEARN C=C(C)Cn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CCN1CCOCC1)c(=O)n2C ZINC000012518349 518637533 /nfs/dbraw/zinc/63/75/33/518637533.db2.gz UMGHKCOPWNOBJV-UHFFFAOYSA-N 0 0 441.536 0.916 50 30 ICEARN C=CCn1c(-n2nc(CC)cc2CC)nc2c1c(=O)n(CCN1CCOCC1)c(=O)n2C ZINC000012519145 519149537 /nfs/dbraw/zinc/14/95/37/519149537.db2.gz SANKBFBQCSUFKD-UHFFFAOYSA-N 0 0 441.536 0.725 50 30 ICEARN COc1cc(C=CC(=O)OCC(=O)NCCN2C(=O)CSC2=O)ccc1OCC#N ZINC000012564883 521934665 /nfs/dbraw/zinc/93/46/65/521934665.db2.gz FBTFDUYTJARRJJ-HWKANZROSA-N 0 0 433.442 0.966 50 30 ICEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CNC(=O)COc2ccccc2)CC1 ZINC000012580711 526748672 /nfs/dbraw/zinc/74/86/72/526748672.db2.gz CRSOIEAQUWUYBW-UHFFFAOYSA-N 0 0 442.497 0.586 50 30 ICEARN CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O/N=C1\c2cc(C)ccc2N(CCC(C)C)C1=O ZINC000012636336 568761003 /nfs/dbraw/zinc/76/10/03/568761003.db2.gz ONWZAILBZBASBJ-GXXNRSAESA-N 0 0 449.504 0.052 50 30 ICEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nnnn2C2CC2)CC1 ZINC000012690017 526749301 /nfs/dbraw/zinc/74/93/01/526749301.db2.gz VSBSPENJVUYLSS-UHFFFAOYSA-N 0 0 433.519 0.505 50 30 ICEARN Cn1c2ccccc2n(CC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1=O ZINC000012765116 527110573 /nfs/dbraw/zinc/11/05/73/527110573.db2.gz HCZNLMYSULAHKV-UHFFFAOYSA-N 0 0 439.497 0.745 50 30 ICEARN C=CCNC(=O)NC(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1 ZINC000012769480 518907791 /nfs/dbraw/zinc/90/77/91/518907791.db2.gz NXOZLJBIIUCMEH-UHFFFAOYSA-N 0 0 440.503 0.953 50 30 ICEARN N#Cc1ccc(CN2CCN(C(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)CC2)cc1 ZINC000012790558 526613649 /nfs/dbraw/zinc/61/36/49/526613649.db2.gz CROKYJNJAXPZGU-GOSISDBHSA-N 0 0 443.529 0.368 50 30 ICEARN N#Cc1ccc(CN2CCN(C(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)CC2)cc1 ZINC000012790563 526613610 /nfs/dbraw/zinc/61/36/10/526613610.db2.gz CROKYJNJAXPZGU-SFHVURJKSA-N 0 0 443.529 0.368 50 30 ICEARN CN1C(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C(=O)C1(C)C ZINC000012897864 523715741 /nfs/dbraw/zinc/71/57/41/523715741.db2.gz ZIJPPLDQLPMXBH-UHFFFAOYSA-N 0 0 433.490 0.064 50 30 ICEARN CN(C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000012905365 523791745 /nfs/dbraw/zinc/79/17/45/523791745.db2.gz WMDFSXXXVAUDEP-MRXNPFEDSA-N 0 0 425.532 0.604 50 30 ICEARN CN(C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)[C@H]1CCS(=O)(=O)C1 ZINC000012905369 523791637 /nfs/dbraw/zinc/79/16/37/523791637.db2.gz WMDFSXXXVAUDEP-INIZCTEOSA-N 0 0 425.532 0.604 50 30 ICEARN C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@@H](CC(=O)N3CCOCC3)C2=O)c(OC)c1 ZINC000012922145 519139181 /nfs/dbraw/zinc/13/91/81/519139181.db2.gz YBMRDBFHFMMFRL-IRXDYDNUSA-N 0 0 447.488 0.333 50 30 ICEARN C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@@H](CC(=O)N3CCOCC3)C2=O)c(OC)c1 ZINC000012922150 519139047 /nfs/dbraw/zinc/13/90/47/519139047.db2.gz YBMRDBFHFMMFRL-SJORKVTESA-N 0 0 447.488 0.333 50 30 ICEARN C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@H](CC(=O)N3CCOCC3)C2=O)c(OC)c1 ZINC000012922155 519139582 /nfs/dbraw/zinc/13/95/82/519139582.db2.gz YBMRDBFHFMMFRL-DLBZAZTESA-N 0 0 447.488 0.333 50 30 ICEARN C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@H](CC(=O)N3CCOCC3)C2=O)c(OC)c1 ZINC000012922160 519141512 /nfs/dbraw/zinc/14/15/12/519141512.db2.gz YBMRDBFHFMMFRL-IAGOWNOFSA-N 0 0 447.488 0.333 50 30 ICEARN CCS(=O)(=O)N1CCC(NC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)CC1 ZINC000012927286 521662263 /nfs/dbraw/zinc/66/22/63/521662263.db2.gz LGVRAFPASNEBGZ-UHFFFAOYSA-N 0 0 428.536 0.422 50 30 ICEARN Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCNC(=O)c1cccc(C#N)c1 ZINC000012944559 568870445 /nfs/dbraw/zinc/87/04/45/568870445.db2.gz QXWJMCUJXFQUGM-UHFFFAOYSA-N 0 0 445.501 0.077 50 30 ICEARN C#CCNC(=O)CN(CC(=O)NCC#C)S(=O)(=O)c1ccc(Br)s1 ZINC000013006283 518273291 /nfs/dbraw/zinc/27/32/91/518273291.db2.gz ATEYEIHZMGRJDC-UHFFFAOYSA-N 0 0 432.321 0.000 50 30 ICEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)C1=CN2CCS(=O)(=O)N=C2C=C1 ZINC000013006697 527369901 /nfs/dbraw/zinc/36/99/01/527369901.db2.gz UUCVRZDRHYTVQY-UHFFFAOYSA-N 0 0 449.514 0.593 50 30 ICEARN C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)C1=O ZINC000013010724 525903619 /nfs/dbraw/zinc/90/36/19/525903619.db2.gz DGGKMUYCLATRPG-FQEVSTJZSA-N 0 0 441.469 0.991 50 30 ICEARN C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)C1=O ZINC000013010726 525331305 /nfs/dbraw/zinc/33/13/05/525331305.db2.gz DGGKMUYCLATRPG-HXUWFJFHSA-N 0 0 441.469 0.991 50 30 ICEARN C=CCNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F ZINC000013101266 518907379 /nfs/dbraw/zinc/90/73/79/518907379.db2.gz FFTOAGZNWRJLPW-UHFFFAOYSA-N 0 0 429.426 0.015 50 30 ICEARN C[C@]1(C2CC2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)C1=O ZINC000013101367 525237725 /nfs/dbraw/zinc/23/77/25/525237725.db2.gz RDJWORISUBJUPO-LJQANCHMSA-N 0 0 433.490 0.816 50 30 ICEARN COCCNc1sc(C(=O)Nc2cccc(C#N)c2)c(N)c1C(=O)N1CCN(C)CC1 ZINC000013174547 569312516 /nfs/dbraw/zinc/31/25/16/569312516.db2.gz IECSVMUMULCBRT-SFHVURJKSA-N 0 0 442.545 0.854 50 30 ICEARN Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@@H]3OC(C)(C)O[C@H]32)cc1 ZINC000013550951 525623870 /nfs/dbraw/zinc/62/38/70/525623870.db2.gz DJTYEGXHECVJDF-LLLHUVSDSA-N 0 0 438.458 0.668 50 30 ICEARN COc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1S(=O)(=O)N1CCOCC1 ZINC000013726869 556716998 /nfs/dbraw/zinc/71/69/98/556716998.db2.gz QNDYAFJRHQBPRV-UHFFFAOYSA-N 0 0 447.517 0.995 50 30 ICEARN Cc1c2cccc(O)c2c(O)c2c1C[C@H]1[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]1(O)C2=O ZINC000013736613 525974487 /nfs/dbraw/zinc/97/44/87/525974487.db2.gz CXCVEERYMJZMMM-DOCRCCHOSA-N 0 0 426.425 0.456 50 30 in-vitro ICEARN CCOC(=O)/C=c1/s/c(=C(\C#N)C(=O)NC)n(-c2ccc(Br)cc2)c1=O ZINC000013810722 569157314 /nfs/dbraw/zinc/15/73/14/569157314.db2.gz XJIRHEYDTGXFEH-KYNROGAISA-N 0 0 436.287 0.425 50 30 ICEARN C=CCN1C(=O)c2ccc(C(=O)N(C)c3c(N)n(CCCC)c(=O)[nH]c3=O)cc2C1=O ZINC000014122185 557306137 /nfs/dbraw/zinc/30/61/37/557306137.db2.gz NCYNTZMMEVEMHR-UHFFFAOYSA-N 0 0 425.445 0.978 50 30 ICEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(CC)[C@H]3CCS(=O)(=O)C3)cc2C1=O ZINC000014164871 563014366 /nfs/dbraw/zinc/01/43/66/563014366.db2.gz AOBHWOPMIYKNDV-AWEZNQCLSA-N 0 0 434.470 0.661 50 30 ICEARN C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O ZINC000014227179 557319133 /nfs/dbraw/zinc/31/91/33/557319133.db2.gz NZJXHPKJVPJWQH-QFIPXVFZSA-N 0 0 435.440 0.903 50 30 ICEARN C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O ZINC000014227182 557319150 /nfs/dbraw/zinc/31/91/50/557319150.db2.gz NZJXHPKJVPJWQH-JOCHJYFZSA-N 0 0 435.440 0.903 50 30 ICEARN C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccccc2CS(=O)(=O)NC)cc1 ZINC000014242108 518286957 /nfs/dbraw/zinc/28/69/57/518286957.db2.gz PMRLIBNVGXUNTD-UHFFFAOYSA-N 0 0 435.527 0.577 50 30 ICEARN Cn1c2ccccc2n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1=O ZINC000014281245 556411641 /nfs/dbraw/zinc/41/16/41/556411641.db2.gz RUXAHBLENDHIKI-UHFFFAOYSA-N 0 0 439.497 0.745 50 30 ICEARN CCOC(=O)C1=NO[C@@H](Cc2c(/C=N/NC(N)=S)c3c(c(OC)c2OC)OCO3)C1 ZINC000015085401 556502273 /nfs/dbraw/zinc/50/22/73/556502273.db2.gz LEXUBVUHUKALCU-SBZQOHANSA-N 0 0 438.462 0.850 50 30 ICEARN CCOC(=O)C1=NO[C@H](Cc2c(/C=N/NC(N)=S)c3c(c(OC)c2OC)OCO3)C1 ZINC000015085403 556502285 /nfs/dbraw/zinc/50/22/85/556502285.db2.gz LEXUBVUHUKALCU-FUGUBPHRSA-N 0 0 438.462 0.850 50 30 ICEARN CCOC(=O)C1=NO[C@@H](Cc2c(/C=N\NC(N)=S)c(OC)c3c(c2OC)OCO3)C1 ZINC000015085982 556502527 /nfs/dbraw/zinc/50/25/27/556502527.db2.gz BLNXHKOIXRMBPO-PIPHKAODSA-N 0 0 438.462 0.850 50 30 ICEARN CCOC(=O)C1=NO[C@H](Cc2c(/C=N\NC(N)=S)c(OC)c3c(c2OC)OCO3)C1 ZINC000015085984 556502517 /nfs/dbraw/zinc/50/25/17/556502517.db2.gz BLNXHKOIXRMBPO-FCRYFJGDSA-N 0 0 438.462 0.850 50 30 ICEARN COC(CNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)OC ZINC000015937073 522528979 /nfs/dbraw/zinc/52/89/79/522528979.db2.gz NAYKPIMTBTTXGF-UHFFFAOYSA-N 0 0 439.490 0.483 50 30 ICEARN Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)CC1 ZINC000016175941 568872256 /nfs/dbraw/zinc/87/22/56/568872256.db2.gz GULDPVUBXOMQAT-UHFFFAOYSA-N 0 0 447.517 0.934 50 30 ICEARN O=C1c2ccccc2S(=O)(=O)N1CC#CC#CCN1C(=O)c2ccccc2S1(=O)=O ZINC000016524397 568921045 /nfs/dbraw/zinc/92/10/45/568921045.db2.gz REONJTPIGPGXHJ-UHFFFAOYSA-N 0 0 440.458 0.683 50 30 ICEARN CC(C)OC[C@@H](O)Cn1c(N=NCc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000017124181 556668623 /nfs/dbraw/zinc/66/86/23/556668623.db2.gz QFPRQSDFIHEVAX-CSLHCHJMSA-N 0 0 445.436 0.563 50 30 ICEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)CC1 ZINC000018038929 526749327 /nfs/dbraw/zinc/74/93/27/526749327.db2.gz KLYCKSFNKLWNLI-UHFFFAOYSA-N 0 0 445.501 0.256 50 30 ICEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1 ZINC000018038954 569284325 /nfs/dbraw/zinc/28/43/25/569284325.db2.gz PBLANRWVDNCLDW-UHFFFAOYSA-N 0 0 426.454 0.999 50 30 ICEARN N#Cc1cc(C#N)c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)C2)nc1N ZINC000018227772 568860038 /nfs/dbraw/zinc/86/00/38/568860038.db2.gz XAZCKVHWTFFEBA-UHFFFAOYSA-N 0 0 428.499 0.990 50 30 ICEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(N3CCCC3=O)cc2)c1=O ZINC000019297999 519166392 /nfs/dbraw/zinc/16/63/92/519166392.db2.gz OLCDMSIGZFHMMC-UHFFFAOYSA-N 0 0 425.445 0.309 50 30 ICEARN C=CCn1cnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000019316305 569318087 /nfs/dbraw/zinc/31/80/87/569318087.db2.gz LGTUNFUNLRXWQK-UHFFFAOYSA-N 0 0 432.531 0.961 50 30 ICEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCc3cc(OC)c(OC)cc3C2)c1=O ZINC000019318038 569318347 /nfs/dbraw/zinc/31/83/47/569318347.db2.gz DRHFTXNNGRKAJS-UHFFFAOYSA-N 0 0 442.472 0.146 50 30 ICEARN Cc1nn(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(=O)c(C#N)c1C ZINC000019354984 569318715 /nfs/dbraw/zinc/31/87/15/569318715.db2.gz UWVYJMPYDODHLO-UHFFFAOYSA-N 0 0 431.474 0.391 50 30 ICEARN Cc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)c(C#N)c1C ZINC000019355004 569318702 /nfs/dbraw/zinc/31/87/02/569318702.db2.gz FMSRPWZWQLBRMX-UHFFFAOYSA-N 0 0 433.465 0.404 50 30 ICEARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C)c(C)c(C#N)c3=O)CC2)cc1C ZINC000019355008 569318688 /nfs/dbraw/zinc/31/86/88/569318688.db2.gz LVCRFYZYAZOEJV-UHFFFAOYSA-N 0 0 443.529 0.882 50 30 ICEARN Cc1nn(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(=O)c(C#N)c1C ZINC000019355028 569318881 /nfs/dbraw/zinc/31/88/81/569318881.db2.gz KWJBXSHYRZHSQV-UHFFFAOYSA-N 0 0 429.502 0.406 50 30 ICEARN Cc1nn(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)c(C#N)c1C ZINC000019355040 569318682 /nfs/dbraw/zinc/31/86/82/569318682.db2.gz JVUPQSGBEDLJAO-UHFFFAOYSA-N 0 0 445.501 0.069 50 30 ICEARN O=C([O-])C[C@@H]1OCC=C2C[N@@H+]3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@H]4[C@H]1[C@H]2C[C@H]35 ZINC000019701771 556861455 /nfs/dbraw/zinc/86/14/55/556861455.db2.gz IVEMPCACOMNRGI-OFDJEBHLSA-N 0 0 427.413 0.035 50 30 biogenic ICEARN O=C(NCCCN1CCOCC1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000020354716 569361125 /nfs/dbraw/zinc/36/11/25/569361125.db2.gz BKFMGRYXJZKXIB-SJORKVTESA-N 0 0 438.575 0.628 50 30 ICEARN O=C(NCCCN1CCOCC1)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000020354717 569361047 /nfs/dbraw/zinc/36/10/47/569361047.db2.gz BKFMGRYXJZKXIB-IRXDYDNUSA-N 0 0 438.575 0.628 50 30 ICEARN O=C(NCCCN1CCOCC1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000020354718 569361068 /nfs/dbraw/zinc/36/10/68/569361068.db2.gz BKFMGRYXJZKXIB-IAGOWNOFSA-N 0 0 438.575 0.628 50 30 ICEARN O=C(NCCCN1CCOCC1)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000020354719 569361077 /nfs/dbraw/zinc/36/10/77/569361077.db2.gz BKFMGRYXJZKXIB-DLBZAZTESA-N 0 0 438.575 0.628 50 30 ICEARN C=CCN1C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C(=O)NC1=S ZINC000020410716 569364047 /nfs/dbraw/zinc/36/40/47/569364047.db2.gz OVRNIVRDIZVVTQ-RNQWEJQRSA-N 0 0 444.513 0.856 50 30 biogenic ICEARN O=C(NCCCN1CCOCC1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000020617925 527672444 /nfs/dbraw/zinc/67/24/44/527672444.db2.gz JPMNAQBVADOKQQ-SJORKVTESA-N 0 0 438.575 0.628 50 30 ICEARN O=C(NCCCN1CCOCC1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000020617927 527672079 /nfs/dbraw/zinc/67/20/79/527672079.db2.gz JPMNAQBVADOKQQ-IRXDYDNUSA-N 0 0 438.575 0.628 50 30 ICEARN O=C(NCCCN1CCOCC1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000020617929 527671852 /nfs/dbraw/zinc/67/18/52/527671852.db2.gz JPMNAQBVADOKQQ-IAGOWNOFSA-N 0 0 438.575 0.628 50 30 ICEARN O=C(NCCCN1CCOCC1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000020617931 527672508 /nfs/dbraw/zinc/67/25/08/527672508.db2.gz JPMNAQBVADOKQQ-DLBZAZTESA-N 0 0 438.575 0.628 50 30 ICEARN Cc1nc(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020623500 526967867 /nfs/dbraw/zinc/96/78/67/526967867.db2.gz VEPNQTWVKRGTGG-UHFFFAOYSA-N 0 0 427.505 0.620 50 30 ICEARN CC(C)c1nc(N2CCN(C(=O)C(=O)NCCO)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020646810 519866117 /nfs/dbraw/zinc/86/61/17/519866117.db2.gz CCPGXHSOXZQWJO-UHFFFAOYSA-N 0 0 429.521 0.685 50 30 ICEARN CCc1nc(N2CCN(C(=O)C(=O)NCCOC)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020649555 522385431 /nfs/dbraw/zinc/38/54/31/522385431.db2.gz MKLSPHAITVZGCW-UHFFFAOYSA-N 0 0 429.521 0.778 50 30 ICEARN COCCCNC(=O)C(=O)N1CCN(c2nc(C)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000020650350 523307135 /nfs/dbraw/zinc/30/71/35/523307135.db2.gz ZAEADLSRDLSTEK-UHFFFAOYSA-N 0 0 429.521 0.914 50 30 ICEARN COCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000021047190 522994975 /nfs/dbraw/zinc/99/49/75/522994975.db2.gz QGVDATMEMXVFOH-UHFFFAOYSA-N 0 0 447.536 0.666 50 30 ICEARN CCN(CC)S(=O)(=O)c1cc(NC(=O)Cn2c(=O)c(C#N)cn(CC)c2=O)ccc1C ZINC000021593039 520785725 /nfs/dbraw/zinc/78/57/25/520785725.db2.gz FTRGRIBCJXEXMN-UHFFFAOYSA-N 0 0 447.517 0.879 50 30 ICEARN N#Cc1ccc(CN2CCN(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)cc1 ZINC000022918458 526614197 /nfs/dbraw/zinc/61/41/97/526614197.db2.gz ROYWUAMUPVQVDC-UHFFFAOYSA-N 0 0 441.557 0.682 50 30 ICEARN N#Cc1cnc(SCC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)nc1N ZINC000022974426 556611248 /nfs/dbraw/zinc/61/12/48/556611248.db2.gz IIQFGVOLUMDPLZ-UHFFFAOYSA-N 0 0 429.481 0.945 50 30 ICEARN N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)CC1 ZINC000023077527 556996010 /nfs/dbraw/zinc/99/60/10/556996010.db2.gz ZYGPHGBETIKXIN-UHFFFAOYSA-N 0 0 440.485 0.673 50 30 ICEARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cc1 ZINC000023103780 557000544 /nfs/dbraw/zinc/00/05/44/557000544.db2.gz XYSVYLGDXSHZGJ-UHFFFAOYSA-N 0 0 445.501 0.886 50 30 ICEARN N#Cc1cn(C2CC2)c(=O)n(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)c1=O ZINC000023103838 557000678 /nfs/dbraw/zinc/00/06/78/557000678.db2.gz SOEQIVKUSXZPPV-QGZVFWFLSA-N 0 0 428.470 0.437 50 30 ICEARN N#Cc1cn(C2CC2)c(=O)n(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c1=O ZINC000023103839 526772051 /nfs/dbraw/zinc/77/20/51/526772051.db2.gz SOEQIVKUSXZPPV-KRWDZBQOSA-N 0 0 428.470 0.437 50 30 ICEARN CC(=O)c1ccc(N2CCN(C(=O)Cn3c(=O)c(C#N)cn(C4CC4)c3=O)CC2)c(F)c1 ZINC000023103888 557001258 /nfs/dbraw/zinc/00/12/58/557001258.db2.gz XVOXYMIIMFOETD-UHFFFAOYSA-N 0 0 439.447 0.907 50 30 ICEARN CCn1c(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000023149704 557027377 /nfs/dbraw/zinc/02/73/77/557027377.db2.gz MWCNGEMPYISAMW-UHFFFAOYSA-N 0 0 442.501 0.885 50 30 ICEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc3c(c2)CCN3C(C)=O)c1=O ZINC000023297503 568859462 /nfs/dbraw/zinc/85/94/62/568859462.db2.gz IENAAULXQLFCEP-UHFFFAOYSA-N 0 0 425.445 0.091 50 30 ICEARN N#Cc1ccccc1S(=O)(=O)N1CCN(CN2C(=O)C(=O)N(C3CCCC3)C2=O)CC1 ZINC000023408585 557352777 /nfs/dbraw/zinc/35/27/77/557352777.db2.gz VKUZSBMXJGGYST-UHFFFAOYSA-N 0 0 445.501 0.555 50 30 ICEARN Cc1cc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCN(CCO)CC4)c(C#N)c32)no1 ZINC000023425719 557353025 /nfs/dbraw/zinc/35/30/25/557353025.db2.gz UIPWRIPCHQCYGZ-UHFFFAOYSA-N 0 0 449.475 0.297 50 30 ICEARN C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)N[C@@H]2CCS(=O)(=O)C2)c1 ZINC000024834291 518955705 /nfs/dbraw/zinc/95/57/05/518955705.db2.gz ROGFJGAGXZJLOR-SNVBAGLBSA-N 0 0 437.337 0.830 50 30 ICEARN C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)N[C@H]2CCS(=O)(=O)C2)c1 ZINC000024834295 568861059 /nfs/dbraw/zinc/86/10/59/568861059.db2.gz ROGFJGAGXZJLOR-JTQLQIEISA-N 0 0 437.337 0.830 50 30 ICEARN CC(=O)c1cc(C#N)c(SCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)nc1C ZINC000024834542 557165473 /nfs/dbraw/zinc/16/54/73/557165473.db2.gz QOTAUVIIXKQLKT-MRXNPFEDSA-N 0 0 436.559 0.888 50 30 ICEARN CC(=O)c1cc(C#N)c(SCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)nc1C ZINC000024834548 557165465 /nfs/dbraw/zinc/16/54/65/557165465.db2.gz QOTAUVIIXKQLKT-INIZCTEOSA-N 0 0 436.559 0.888 50 30 ICEARN CN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(C(=O)c4ccco4)CC3)c(C#N)c21 ZINC000025436617 568657411 /nfs/dbraw/zinc/65/74/11/568657411.db2.gz LBYQQYBSGMYDEG-UHFFFAOYSA-N 0 0 432.444 0.740 50 30 ICEARN N#Cc1c(N(CCO)CCO)nc(N)c2c(N)nc3c(c12)CC(=O)N3Cc1cccs1 ZINC000025515747 563027526 /nfs/dbraw/zinc/02/75/26/563027526.db2.gz XWFGKTKKMRNSRI-UHFFFAOYSA-N 0 0 439.501 0.608 50 30 ICEARN CC(=O)Nc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000027470438 569213859 /nfs/dbraw/zinc/21/38/59/569213859.db2.gz RIICPSIADYUGSK-KGENOOAVSA-N 0 0 426.481 0.949 50 30 ICEARN CCN1C(=O)C(=NNc2cccc(S(=O)(=O)N3CCOCC3)c2)C(=O)N(CC)C1=O ZINC000027548261 569271330 /nfs/dbraw/zinc/27/13/30/569271330.db2.gz JPJGBJKGGKBGPF-UHFFFAOYSA-N 0 0 437.478 0.306 50 30 ICEARN O=S(=O)(N=C1NCN(CCCN2CCOCC2)CN1)c1ccc(Br)cc1 ZINC000030874630 556514299 /nfs/dbraw/zinc/51/42/99/556514299.db2.gz SHNCJKYPFYTQDM-UHFFFAOYSA-N 0 0 446.371 0.626 50 30 ICEARN CCOC(=O)C1=C(Cn2c(=O)c(C#N)cn(CC)c2=O)NC(=O)N[C@@H]1c1cccs1 ZINC000031794737 569457444 /nfs/dbraw/zinc/45/74/44/569457444.db2.gz NGDUWZANHBVHAU-OAHLLOKOSA-N 0 0 429.458 0.834 50 30 ICEARN CCOC(=O)C1=C(Cn2c(=O)c(C#N)cn(CC)c2=O)NC(=O)N[C@H]1c1cccs1 ZINC000031794741 569457447 /nfs/dbraw/zinc/45/74/47/569457447.db2.gz NGDUWZANHBVHAU-HNNXBMFYSA-N 0 0 429.458 0.834 50 30 ICEARN C#CCNC(=O)COC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 ZINC000032745380 518275860 /nfs/dbraw/zinc/27/58/60/518275860.db2.gz KZSONYGFFBBQFL-CQSZACIVSA-N 0 0 430.486 0.883 50 30 ICEARN C#CCNC(=O)COC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 ZINC000032745381 556315434 /nfs/dbraw/zinc/31/54/34/556315434.db2.gz KZSONYGFFBBQFL-AWEZNQCLSA-N 0 0 430.486 0.883 50 30 ICEARN Cc1cc(C)n2nc(CC(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nc2n1 ZINC000032916146 556613753 /nfs/dbraw/zinc/61/37/53/556613753.db2.gz OZACMCHSEWDIFO-UHFFFAOYSA-N 0 0 439.501 0.688 50 30 ICEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COC(C)C)cc1 ZINC000033927009 556569336 /nfs/dbraw/zinc/56/93/36/556569336.db2.gz MSTKKYMEVYLXEJ-FGJCKKKHSA-N 0 0 430.465 0.664 50 30 ICEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COC(C)C)cc1 ZINC000033927010 523461839 /nfs/dbraw/zinc/46/18/39/523461839.db2.gz MSTKKYMEVYLXEJ-DGKJUAPTSA-N 0 0 430.465 0.664 50 30 ICEARN CC(C)OC[C@H](O)Cn1c(N=NCc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000034828278 556583091 /nfs/dbraw/zinc/58/30/91/556583091.db2.gz QFPRQSDFIHEVAX-CJGNEJFASA-N 0 0 445.436 0.563 50 30 ICEARN CC(C)OC[C@@H](O)Cn1c(N=NCc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000034828279 556583193 /nfs/dbraw/zinc/58/31/93/556583193.db2.gz QFPRQSDFIHEVAX-MWUGMZIQSA-N 0 0 445.436 0.563 50 30 ICEARN O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035362589 526712151 /nfs/dbraw/zinc/71/21/51/526712151.db2.gz CCPGLJLCRRSXTL-UHFFFAOYSA-N 0 0 433.490 0.960 50 30 ICEARN C=CCN1CCN(C2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)C(=O)C1=O ZINC000035478941 518865804 /nfs/dbraw/zinc/86/58/04/518865804.db2.gz XEXNENFPRLHOKZ-UHFFFAOYSA-N 0 0 435.531 0.701 50 30 ICEARN Cc1c2cccc(O)c2c(O)c2c1C[C@H]1[C@@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]1(O)C2=O ZINC000035799639 525975239 /nfs/dbraw/zinc/97/52/39/525975239.db2.gz CXCVEERYMJZMMM-WPINSWFRSA-N 0 0 426.425 0.456 50 30 in-vitro ICEARN C=CCNC(=O)[C@@H]1Cc2ccc(OC)cc2N2CCN(CC(=O)N3CCOCC3)C[C@H]12 ZINC000035872079 518921047 /nfs/dbraw/zinc/92/10/47/518921047.db2.gz FYZHXOSWIJYSNR-TZIWHRDSSA-N 0 0 428.533 0.519 50 30 ICEARN C=CCN1C2=C(C(=O)N(CC(=O)NCCOC)C2)[C@H](c2cccc([N+](=O)[O-])c2)NC1=O ZINC000035964632 518854451 /nfs/dbraw/zinc/85/44/51/518854451.db2.gz GECXSLRFKXRBIS-SFHVURJKSA-N 0 0 429.433 0.706 50 30 ICEARN C=CCN1C2=C(C(=O)N(CC(=O)NCCOC)C2)[C@@H](c2cccc([N+](=O)[O-])c2)NC1=O ZINC000035964634 518854121 /nfs/dbraw/zinc/85/41/21/518854121.db2.gz GECXSLRFKXRBIS-GOSISDBHSA-N 0 0 429.433 0.706 50 30 ICEARN C=CCN1C2=C(C(=O)N(CC(=O)NN3CCOCC3)C2)[C@@H](c2ccc(C)cc2)NC1=O ZINC000035969719 518854004 /nfs/dbraw/zinc/85/40/04/518854004.db2.gz QHSVQMWCLYRJDP-HXUWFJFHSA-N 0 0 425.489 0.707 50 30 ICEARN C=CCN1C2=C(C(=O)N(CC(=O)NN3CCOCC3)C2)[C@H](c2ccc(C)cc2)NC1=O ZINC000035969722 518854211 /nfs/dbraw/zinc/85/42/11/518854211.db2.gz QHSVQMWCLYRJDP-FQEVSTJZSA-N 0 0 425.489 0.707 50 30 ICEARN CC(C)OC[C@H](O)Cn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000035973957 519774394 /nfs/dbraw/zinc/77/43/94/519774394.db2.gz NZXVQXQETDVZRY-CJGNEJFASA-N 0 0 445.436 0.563 50 30 ICEARN C=CCn1c(N2CCN(CC(=O)OCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000036370472 519195999 /nfs/dbraw/zinc/19/59/99/519195999.db2.gz RXDATUZGAXRQGE-UHFFFAOYSA-N 0 0 438.488 0.475 50 30 ICEARN C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)C1=O ZINC000036384666 525823797 /nfs/dbraw/zinc/82/37/97/525823797.db2.gz RDJWORISUBJUPO-IBGZPJMESA-N 0 0 433.490 0.816 50 30 ICEARN C=CCNC(=O)CN1CCN(CC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)CC1 ZINC000036626386 518890808 /nfs/dbraw/zinc/89/08/08/518890808.db2.gz PVJUCOTYTXMPJV-UHFFFAOYSA-N 0 0 437.566 0.104 50 30 ICEARN Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCO)cc1 ZINC000038840367 525621080 /nfs/dbraw/zinc/62/10/80/525621080.db2.gz WMUDQALOCQRYOE-UHFFFAOYSA-N 0 0 436.523 0.776 50 30 ICEARN CC(C)OC[C@H](O)Cn1c([N-][NH+]=Cc2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000039577789 519774503 /nfs/dbraw/zinc/77/45/03/519774503.db2.gz ZUMROTAQVRFEEU-QEPAMEFZSA-N 0 0 443.508 0.721 50 30 ICEARN CC(C)OC[C@@H](O)Cn1c([N-][NH+]=Cc2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000039577791 519772492 /nfs/dbraw/zinc/77/24/92/519772492.db2.gz ZUMROTAQVRFEEU-HNJRTNGCSA-N 0 0 443.508 0.721 50 30 ICEARN CC(C)OC[C@@H](O)Cn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000039942926 519772579 /nfs/dbraw/zinc/77/25/79/519772579.db2.gz NZXVQXQETDVZRY-MWUGMZIQSA-N 0 0 445.436 0.563 50 30 ICEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)c1=O ZINC000039977678 519164192 /nfs/dbraw/zinc/16/41/92/519164192.db2.gz CGVXFSKKGXRYSY-UHFFFAOYSA-N 0 0 443.504 0.338 50 30 ICEARN Cc1cc(C)n2nc(CCCNC(=O)c3cnc4c(c3)c(=O)n(C)c(=O)n4C)c(C#N)c2n1 ZINC000040088493 524570572 /nfs/dbraw/zinc/57/05/72/524570572.db2.gz IEPGIPFIOWGFQD-UHFFFAOYSA-N 0 0 446.471 0.526 50 30 ICEARN Cn1c(=O)c(C#N)c(N2CCC[C@H](C(=O)Nc3ccc(Br)cn3)C2)n(C)c1=O ZINC000040149367 569492461 /nfs/dbraw/zinc/49/24/61/569492461.db2.gz VEFRMZMKMPEFNS-NSHDSACASA-N 0 0 447.293 0.968 50 30 ICEARN Cn1c(=O)c(C#N)c(N2CCC[C@@H](C(=O)Nc3ccc(Br)cn3)C2)n(C)c1=O ZINC000040149368 569492494 /nfs/dbraw/zinc/49/24/94/569492494.db2.gz VEFRMZMKMPEFNS-LLVKDONJSA-N 0 0 447.293 0.968 50 30 ICEARN Cc1nc(C#N)c(N2CCN(C(=O)Cn3nnn(-c4ccccc4Cl)c3=O)CC2)o1 ZINC000045715845 557545413 /nfs/dbraw/zinc/54/54/13/557545413.db2.gz GWDUYTRECBUSRW-UHFFFAOYSA-N 0 0 428.840 0.599 50 30 ICEARN COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000046021915 557021294 /nfs/dbraw/zinc/02/12/94/557021294.db2.gz NHPROJQWDKCDHG-UHFFFAOYSA-N 0 0 447.536 0.666 50 30 ICEARN COCCNC(=O)CN1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]C[C@@H]2CCCO2)CC1 ZINC000046022170 557021544 /nfs/dbraw/zinc/02/15/44/557021544.db2.gz BZAAPXOPAIDFOO-IBGZPJMESA-N 0 0 447.536 0.521 50 30 ICEARN COCCNC(=O)CN1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]C[C@H]2CCCO2)CC1 ZINC000046022172 557021587 /nfs/dbraw/zinc/02/15/87/557021587.db2.gz BZAAPXOPAIDFOO-LJQANCHMSA-N 0 0 447.536 0.521 50 30 ICEARN C=CCN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc3c(n2)n(C)c(=O)n(C)c3=O)cc1 ZINC000048326511 518743194 /nfs/dbraw/zinc/74/31/94/518743194.db2.gz PKWDWFIDLRZFPI-UHFFFAOYSA-N 0 0 443.485 0.691 50 30 ICEARN C#CCNC(=O)Cn1cc(I)c(=O)c(I)c1 ZINC000048506689 557077812 /nfs/dbraw/zinc/07/78/12/557077812.db2.gz LRCJZWUQBBXFQU-UHFFFAOYSA-N 0 0 441.994 0.807 50 30 ICEARN C#CCNS(=O)(=O)c1ccc(C(=O)NCCNC(=O)c2[nH]nc3ccccc32)cc1 ZINC000058153650 518288606 /nfs/dbraw/zinc/28/86/06/518288606.db2.gz RMUJIKOOKCLHGC-UHFFFAOYSA-N 0 0 425.470 0.634 50 30 ICEARN COc1ccc(C(N)=NOCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cn1 ZINC000058305705 523370368 /nfs/dbraw/zinc/37/03/68/523370368.db2.gz AWGBPUXATLMEDS-UHFFFAOYSA-N 0 0 449.489 0.387 50 30 ICEARN C=CCNC(=O)C(=O)NCC(=O)NCCCN(Cc1cccnc1)C(=O)OC(C)(C)C ZINC000058394347 518880539 /nfs/dbraw/zinc/88/05/39/518880539.db2.gz UUGRKWFKICEOSG-UHFFFAOYSA-N 0 0 433.509 0.743 50 30 ICEARN O=C(ON1C(=O)CCC1=O)c1ccnc(-c2cc(C(=O)ON3C(=O)CCC3=O)ccn2)c1 ZINC000060291373 526432843 /nfs/dbraw/zinc/43/28/43/526432843.db2.gz FEQOUBVDJCANJO-UHFFFAOYSA-N 0 0 438.352 0.585 50 30 ICEARN CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccc(C(=O)/C=C/c2ccccc2)cc1 ZINC000062001290 519691194 /nfs/dbraw/zinc/69/11/94/519691194.db2.gz HKKSSKGBBKKMNU-WTJUINSKSA-N 0 0 427.453 0.905 50 30 biogenic ICEARN CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccccc1/C=C/C(=O)c1ccccc1 ZINC000062001291 519690940 /nfs/dbraw/zinc/69/09/40/519690940.db2.gz KUVKOKYHHVKVFE-BFFDIYQRSA-N 0 0 427.453 0.905 50 30 biogenic ICEARN C=CCN1CCN(C2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)C(=O)C1=O ZINC000064835461 518865747 /nfs/dbraw/zinc/86/57/47/518865747.db2.gz KQGFRQOSQAPKGL-UHFFFAOYSA-N 0 0 434.518 0.655 50 30 ICEARN C=CCN1CCN(C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)C(=O)C1=O ZINC000064835475 518865719 /nfs/dbraw/zinc/86/57/19/518865719.db2.gz FGIPIWZPCNKONV-UHFFFAOYSA-N 0 0 437.518 0.714 50 30 ICEARN C=CCN1CCN(C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)C(=O)C1=O ZINC000064835477 518865724 /nfs/dbraw/zinc/86/57/24/518865724.db2.gz AEMUBBKGWLECLD-UHFFFAOYSA-N 0 0 437.518 0.714 50 30 ICEARN C=CCN1CCN(C2CCN(S(=O)(=O)c3cc(C)ccc3NC(C)=O)CC2)C(=O)C1=O ZINC000064835502 518865972 /nfs/dbraw/zinc/86/59/72/518865972.db2.gz ZSEHEXCMZOYHAZ-UHFFFAOYSA-N 0 0 448.545 0.963 50 30 ICEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCCN2CCCS2(=O)=O)CC1 ZINC000069929383 569524149 /nfs/dbraw/zinc/52/41/49/569524149.db2.gz BTPJLEWZFWBZQZ-UHFFFAOYSA-N 0 0 440.547 0.111 50 30 ICEARN Cc1cc(C)n2nc(CCCNC(=O)c3ccc4c(n3)n(C)c(=O)n(C)c4=O)c(C#N)c2n1 ZINC000069950450 569525266 /nfs/dbraw/zinc/52/52/66/569525266.db2.gz OQJRURSYFONADJ-UHFFFAOYSA-N 0 0 446.471 0.526 50 30 ICEARN CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000071770625 569258547 /nfs/dbraw/zinc/25/85/47/569258547.db2.gz HFOJRDYKYSIJQN-FJIDUMEYSA-N 0 0 430.431 0.852 50 30 ICEARN COC(=O)CN(CC#N)CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 ZINC000072308122 523151245 /nfs/dbraw/zinc/15/12/45/523151245.db2.gz JGAWSWBCUWRTCZ-UHFFFAOYSA-N 0 0 446.888 0.311 50 30 ICEARN COc1ccc([C@H](C#N)N2CCN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000072308161 556564381 /nfs/dbraw/zinc/56/43/81/556564381.db2.gz XVBUWZXCTJPYDH-SFHVURJKSA-N 0 0 437.504 0.325 50 30 ICEARN COc1ccc([C@@H](C#N)N2CCN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000072308162 556564306 /nfs/dbraw/zinc/56/43/06/556564306.db2.gz XVBUWZXCTJPYDH-GOSISDBHSA-N 0 0 437.504 0.325 50 30 ICEARN COc1cc(C(=O)NCC(=O)N(CCC#N)CCN2CCOCC2)cc(OC)c1OC ZINC000072311449 556582549 /nfs/dbraw/zinc/58/25/49/556582549.db2.gz FYIDYCCRBSKSDO-UHFFFAOYSA-N 0 0 434.493 0.517 50 30 ICEARN N#Cc1cccc(C(=O)Nc2ccc(-n3nnn(CC(=O)N4CCOCC4)c3=O)cc2)c1 ZINC000077100262 569585343 /nfs/dbraw/zinc/58/53/43/569585343.db2.gz ZVEBORWRVLPNHM-UHFFFAOYSA-N 0 0 433.428 0.412 50 30 ICEARN COC(=O)CN(CC#N)CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000078968871 569320844 /nfs/dbraw/zinc/32/08/44/569320844.db2.gz MSBMBKOQTINMPX-UHFFFAOYSA-N 0 0 428.898 0.171 50 30 ICEARN C#CCNC(=O)[C@H](C)N1CCN(C(=O)[C@@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)CC1 ZINC000078976022 569321099 /nfs/dbraw/zinc/32/10/99/569321099.db2.gz OZSAUPAUOVBCMS-PKOBYXMFSA-N 0 0 426.517 0.326 50 30 ICEARN C#CCNC(=O)[C@@H](C)N1CCN(C(=O)[C@@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)CC1 ZINC000078976030 568922431 /nfs/dbraw/zinc/92/24/31/568922431.db2.gz OZSAUPAUOVBCMS-IEBWSBKVSA-N 0 0 426.517 0.326 50 30 ICEARN C#CCNC(=O)[C@H](C)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)CC1 ZINC000078976035 569321115 /nfs/dbraw/zinc/32/11/15/569321115.db2.gz OZSAUPAUOVBCMS-HKUYNNGSSA-N 0 0 426.517 0.326 50 30 ICEARN C#CCNC(=O)[C@@H](C)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)CC1 ZINC000078976045 568922462 /nfs/dbraw/zinc/92/24/62/568922462.db2.gz OZSAUPAUOVBCMS-MJGOQNOKSA-N 0 0 426.517 0.326 50 30 ICEARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)[C@@H]1CCS(=O)(=O)C1 ZINC000082055733 525546762 /nfs/dbraw/zinc/54/67/62/525546762.db2.gz CHOFNKACEHEUFW-OAHLLOKOSA-N 0 0 445.563 0.723 50 30 ICEARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)[C@H]1CCS(=O)(=O)C1 ZINC000082055734 525546077 /nfs/dbraw/zinc/54/60/77/525546077.db2.gz CHOFNKACEHEUFW-HNNXBMFYSA-N 0 0 445.563 0.723 50 30 ICEARN C=CCNC(=O)CN1CCN(C(=O)c2ccc(OC)c(I)n2)CC1 ZINC000089466852 568925903 /nfs/dbraw/zinc/92/59/03/568925903.db2.gz QQIDWDSIIYLUOD-UHFFFAOYSA-N 0 0 444.273 0.755 50 30 ICEARN C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCC#C ZINC000096503363 568792972 /nfs/dbraw/zinc/79/29/72/568792972.db2.gz MBRUWMSMSQUEOD-UHFFFAOYSA-N 0 0 446.537 0.402 50 30 ICEARN O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCC(=O)ON1C(=O)CCC1=O ZINC000100190358 568791476 /nfs/dbraw/zinc/79/14/76/568791476.db2.gz OUSUWQYKZFQMST-PRXAMGSTSA-N 0 0 426.495 0.216 50 30 ICEARN C=CCN1C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C(=O)NC1=S ZINC000100750920 556663232 /nfs/dbraw/zinc/66/32/32/556663232.db2.gz OVRNIVRDIZVVTQ-XXYUJHKVSA-N 0 0 444.513 0.856 50 30 biogenic ICEARN Nc1ncnc2c1nc(N=NCc1ccc3ccccc3n1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000100754781 556664584 /nfs/dbraw/zinc/66/45/84/556664584.db2.gz AAMFNUBZOVLAEY-SNIPAVBPSA-N 0 0 436.432 0.014 50 30 biogenic ICEARN CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O ZINC000100815859 557276684 /nfs/dbraw/zinc/27/66/84/557276684.db2.gz QXSOYPUOFNJBDA-YUDUXTHKSA-N 0 0 438.476 0.162 50 30 ICEARN CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O ZINC000100815862 523777993 /nfs/dbraw/zinc/77/79/93/523777993.db2.gz QXSOYPUOFNJBDA-KXKVQDCLSA-N 0 0 438.476 0.162 50 30 ICEARN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)C2C(=O)[C@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]21 ZINC000101172832 522033650 /nfs/dbraw/zinc/03/36/50/522033650.db2.gz KQPOCGMQBDTBEP-VVPRGMGSSA-N 0 0 428.441 0.671 50 30 ICEARN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)C2C(=O)[C@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]21 ZINC000101172834 557284390 /nfs/dbraw/zinc/28/43/90/557284390.db2.gz KQPOCGMQBDTBEP-VMWPIQOISA-N 0 0 428.441 0.671 50 30 ICEARN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)C2C(=O)[C@@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]21 ZINC000101172840 557284504 /nfs/dbraw/zinc/28/45/04/557284504.db2.gz KQPOCGMQBDTBEP-DATCIVTLSA-N 0 0 428.441 0.671 50 30 ICEARN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)C2C(=O)[C@@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]21 ZINC000101172843 522033956 /nfs/dbraw/zinc/03/39/56/522033956.db2.gz KQPOCGMQBDTBEP-UCQUAPCOSA-N 0 0 428.441 0.671 50 30 ICEARN COc1ccc(C(=O)C=C2NC(NS(=O)(=O)c3ccc(N)cc3)=NC2=O)cc1OC ZINC000101383011 557281952 /nfs/dbraw/zinc/28/19/52/557281952.db2.gz PJHDVNDDFMPNEE-UVTDQMKNSA-N 0 0 430.442 0.817 50 30 ICEARN O=C(/C=C1\NCCc2cc3c(cc21)OCO3)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000101407574 557284126 /nfs/dbraw/zinc/28/41/26/557284126.db2.gz UJRJFIJFGQZSKX-WPBJZHHJSA-N 0 0 431.470 0.637 50 30 ICEARN O=C(/C=C1\NCCc2cc3c(cc21)OCO3)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000101407575 557284123 /nfs/dbraw/zinc/28/41/23/557284123.db2.gz UJRJFIJFGQZSKX-LWLPBDFMSA-N 0 0 431.470 0.637 50 30 ICEARN COCCNc1sc(C(=O)Nc2cccc(C#N)c2)c(N)c1C(=O)N1CCN(C)CC1 ZINC000101781489 557296193 /nfs/dbraw/zinc/29/61/93/557296193.db2.gz IECSVMUMULCBRT-GOSISDBHSA-N 0 0 442.545 0.854 50 30 ICEARN Cc1c2cccc(O)c2c(O)c2c1C[C@@H]1[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]1(O)C2=O ZINC000102084766 557312352 /nfs/dbraw/zinc/31/23/52/557312352.db2.gz CXCVEERYMJZMMM-VMLDOPRJSA-N 0 0 426.425 0.456 50 30 ICEARN Cc1c2cccc(O)c2c(O)c2c1C[C@@H]1[C@@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]1(O)C2=O ZINC000102084773 557312507 /nfs/dbraw/zinc/31/25/07/557312507.db2.gz CXCVEERYMJZMMM-XRFBYRFRSA-N 0 0 426.425 0.456 50 30 ICEARN C=CCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CCN(CC(=O)N3CCOCC3)C[C@H]12 ZINC000104917365 557465438 /nfs/dbraw/zinc/46/54/38/557465438.db2.gz FYZHXOSWIJYSNR-PZJWPPBQSA-N 0 0 428.533 0.519 50 30 ICEARN C=CCNC(=O)[C@@H]1Cc2ccc(OC)cc2N2CCN(CC(=O)N3CCOCC3)C[C@@H]12 ZINC000169679590 568991066 /nfs/dbraw/zinc/99/10/66/568991066.db2.gz FYZHXOSWIJYSNR-CTNGQTDRSA-N 0 0 428.533 0.519 50 30 ICEARN C=CCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CCN(CC(=O)N3CCOCC3)C[C@@H]12 ZINC000169679591 568991058 /nfs/dbraw/zinc/99/10/58/568991058.db2.gz FYZHXOSWIJYSNR-FPOVZHCZSA-N 0 0 428.533 0.519 50 30 ICEARN COCCNS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(C#N)nc3)CC2)cc1 ZINC000170618623 569147211 /nfs/dbraw/zinc/14/72/11/569147211.db2.gz WLQHZGUVZVYKRP-UHFFFAOYSA-N 0 0 429.502 0.840 50 30 ICEARN Cn1c2cc(S(=O)(=O)NCC3CCN(c4nccnc4C#N)CC3)ccc2oc1=O ZINC000206606680 556799649 /nfs/dbraw/zinc/79/96/49/556799649.db2.gz RBEZFUSQXACVDZ-UHFFFAOYSA-N 0 0 428.474 0.988 50 30 ICEARN CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000215979839 519756354 /nfs/dbraw/zinc/75/63/54/519756354.db2.gz HFOJRDYKYSIJQN-MHORFTMASA-N 0 0 430.431 0.852 50 30 ICEARN CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O ZINC000216272907 523779167 /nfs/dbraw/zinc/77/91/67/523779167.db2.gz QXSOYPUOFNJBDA-ZTYXSZCMSA-N 0 0 438.476 0.162 50 30 ICEARN CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O ZINC000216272989 557141614 /nfs/dbraw/zinc/14/16/14/557141614.db2.gz QXSOYPUOFNJBDA-RWHKXBQASA-N 0 0 438.476 0.162 50 30 ICEARN O=C1Oc2ccccc2C(=O)C1=CNCC(O)CNC=C1C(=O)Oc2ccccc2C1=O ZINC000220974946 557312790 /nfs/dbraw/zinc/31/27/90/557312790.db2.gz WMJMBKVVOMEUAA-LSQIQBGYSA-N 0 0 434.404 0.898 50 30 ICEARN O=C(CN1CC[C@@H](CO)[C@@H](O)C1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000225666501 526799390 /nfs/dbraw/zinc/79/93/90/526799390.db2.gz RVJOTDHBKDZFIE-YJBOKZPZSA-N 0 0 438.550 0.551 50 30 ICEARN C=CCOCCN1C(=O)[C@H]2[C@H]3[C@@H]([C@@H]2C1=O)[C@H]1C=C[C@@H]3[C@H]2C(=O)N(CCOCC=C)C(=O)[C@H]21 ZINC000244719191 518981699 /nfs/dbraw/zinc/98/16/99/518981699.db2.gz LYPUKYVKCBVAFZ-CGPUTVHZSA-N 0 0 440.496 0.656 50 30 ICEARN C=CCOCCN1C(=O)[C@@H]2[C@H]3[C@@H]([C@@H]2C1=O)[C@H]1C=C[C@@H]3[C@H]2C(=O)N(CCOCC=C)C(=O)[C@H]21 ZINC000244719194 518981139 /nfs/dbraw/zinc/98/11/39/518981139.db2.gz LYPUKYVKCBVAFZ-YCQLZZSQSA-N 0 0 440.496 0.656 50 30 ICEARN C[C@@H]1c2cccc(O)c2C(=O)C2C(=O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@H](O)[C@@H]21 ZINC000245255276 568913653 /nfs/dbraw/zinc/91/36/53/568913653.db2.gz GXIJAMJERJSVDS-BECDQEIPSA-N 0 0 428.441 0.538 50 30 ICEARN C[C@@H]1c2cccc(O)c2C(=O)C2C(=O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21 ZINC000245255277 568913620 /nfs/dbraw/zinc/91/36/20/568913620.db2.gz GXIJAMJERJSVDS-FYRHBKIPSA-N 0 0 428.441 0.538 50 30 ICEARN C[C@@H]1c2cccc(O)c2C(=O)C2C(=O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@H](O)[C@H]21 ZINC000245255278 568913586 /nfs/dbraw/zinc/91/35/86/568913586.db2.gz GXIJAMJERJSVDS-MVWPGEROSA-N 0 0 428.441 0.538 50 30 ICEARN C[C@@H]1c2cccc(O)c2C(=O)C2C(=O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21 ZINC000245255279 568913636 /nfs/dbraw/zinc/91/36/36/568913636.db2.gz GXIJAMJERJSVDS-YTFQLBJSSA-N 0 0 428.441 0.538 50 30 ICEARN CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccc(C(=O)/C=C/c2ccccc2)cc1 ZINC000245255410 568913640 /nfs/dbraw/zinc/91/36/40/568913640.db2.gz HKKSSKGBBKKMNU-OEQINFITSA-N 0 0 427.453 0.905 50 30 ICEARN CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1ccc(C(=O)/C=C/c2ccccc2)cc1 ZINC000245255412 568913734 /nfs/dbraw/zinc/91/37/34/568913734.db2.gz HKKSSKGBBKKMNU-TXZXVSOSSA-N 0 0 427.453 0.905 50 30 ICEARN CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1ccc(C(=O)/C=C/c2ccccc2)cc1 ZINC000245255414 568913793 /nfs/dbraw/zinc/91/37/93/568913793.db2.gz HKKSSKGBBKKMNU-UTKBEKKJSA-N 0 0 427.453 0.905 50 30 ICEARN CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccc(C(=O)/C=C/c2ccccc2)cc1 ZINC000245255416 568913784 /nfs/dbraw/zinc/91/37/84/568913784.db2.gz HKKSSKGBBKKMNU-WLAIWFCESA-N 0 0 427.453 0.905 50 30 ICEARN CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccccc1/C=C/C(=O)c1ccccc1 ZINC000245255686 519701482 /nfs/dbraw/zinc/70/14/82/519701482.db2.gz KUVKOKYHHVKVFE-DSYDYWTDSA-N 0 0 427.453 0.905 50 30 ICEARN CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccccc1/C=C/C(=O)c1ccccc1 ZINC000245255687 568913800 /nfs/dbraw/zinc/91/38/00/568913800.db2.gz KUVKOKYHHVKVFE-QJRYBTFYSA-N 0 0 427.453 0.905 50 30 ICEARN CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1ccccc1/C=C/C(=O)c1ccccc1 ZINC000245255688 568913777 /nfs/dbraw/zinc/91/37/77/568913777.db2.gz KUVKOKYHHVKVFE-RNRFUCPFSA-N 0 0 427.453 0.905 50 30 ICEARN CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1ccccc1/C=C/C(=O)c1ccccc1 ZINC000245255689 568913798 /nfs/dbraw/zinc/91/37/98/568913798.db2.gz KUVKOKYHHVKVFE-YEQDYQQDSA-N 0 0 427.453 0.905 50 30 ICEARN CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O/N=C1\c2cc(C)ccc2N(CCC(C)C)C1=O ZINC000252448897 569183921 /nfs/dbraw/zinc/18/39/21/569183921.db2.gz ONWZAILBZBASBJ-WDYIHUBRSA-N 0 0 449.504 0.052 50 30 ICEARN CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O/N=C1\c2cc(C)ccc2N(CCC(C)C)C1=O ZINC000252448898 569183939 /nfs/dbraw/zinc/18/39/39/569183939.db2.gz ONWZAILBZBASBJ-XTKNVUQBSA-N 0 0 449.504 0.052 50 30 ICEARN CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O/N=C1\c2cc(C)ccc2N(CCC(C)C)C1=O ZINC000252448899 569183928 /nfs/dbraw/zinc/18/39/28/569183928.db2.gz ONWZAILBZBASBJ-YNURICKISA-N 0 0 449.504 0.052 50 30 ICEARN COc1c(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)cccc1[N+](=O)[O-] ZINC000252592107 556692312 /nfs/dbraw/zinc/69/23/12/556692312.db2.gz BDILAMBHYGKYTL-UHFFFAOYSA-N 0 0 444.452 0.908 50 30 ICEARN COc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1[N+](=O)[O-] ZINC000252631008 569204431 /nfs/dbraw/zinc/20/44/31/569204431.db2.gz VGRHKBLCWMRLDF-UHFFFAOYSA-N 0 0 444.452 0.908 50 30 ICEARN COc1ccc([N+](=O)[O-])cc1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1 ZINC000252635945 569208033 /nfs/dbraw/zinc/20/80/33/569208033.db2.gz XCUMDFJYLQYYGB-UHFFFAOYSA-N 0 0 444.452 0.908 50 30 ICEARN Cn1c2nc(N=NCc3cc(Br)ccc3O)n(CCO)c2c(=O)n(C)c1=O ZINC000252637120 556693547 /nfs/dbraw/zinc/69/35/47/556693547.db2.gz XPCCBFGTMGKHKD-UHFFFAOYSA-N 0 0 437.254 0.340 50 30 ICEARN COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(OC)c1O ZINC000252637992 569208280 /nfs/dbraw/zinc/20/82/80/569208280.db2.gz XYCSUHCWBVIYOT-UHFFFAOYSA-N 0 0 445.480 0.714 50 30 ICEARN CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@](C)(O)C[C@H](C)/C(=N\O)[C@H](C)[C@H](O)[C@]1(C)O ZINC000257347685 523598206 /nfs/dbraw/zinc/59/82/06/523598206.db2.gz QGEFLDXKROJGHX-CDMHITIRSA-N 0 0 433.542 0.671 50 30 ICEARN CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@](C)(O)C[C@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@@]1(C)O ZINC000257347686 523598238 /nfs/dbraw/zinc/59/82/38/523598238.db2.gz QGEFLDXKROJGHX-KPLJOXFWSA-N 0 0 433.542 0.671 50 30 ICEARN CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@](C)(O)C[C@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000257347687 569263121 /nfs/dbraw/zinc/26/31/21/569263121.db2.gz QGEFLDXKROJGHX-NKKQUVAQSA-N 0 0 433.542 0.671 50 30 ICEARN CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@](C)(O)C[C@H](C)/C(=N\O)[C@H](C)[C@H](O)[C@@]1(C)O ZINC000257347688 569263053 /nfs/dbraw/zinc/26/30/53/569263053.db2.gz QGEFLDXKROJGHX-VXBDFZDNSA-N 0 0 433.542 0.671 50 30 ICEARN CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)C[C@](C)(O)[C@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@@]1(C)O ZINC000257347898 569263153 /nfs/dbraw/zinc/26/31/53/569263153.db2.gz YLESTPBBPINGTA-IZYXGFLNSA-N 0 0 433.542 0.671 50 30 ICEARN CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)C[C@](C)(O)[C@H](C)/C(=N/O)[C@H](C)[C@H](O)[C@]1(C)O ZINC000257347899 569263185 /nfs/dbraw/zinc/26/31/85/569263185.db2.gz YLESTPBBPINGTA-LNXUJFLQSA-N 0 0 433.542 0.671 50 30 ICEARN CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)C[C@](C)(O)[C@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000257347900 523598124 /nfs/dbraw/zinc/59/81/24/523598124.db2.gz YLESTPBBPINGTA-RYGJTMDHSA-N 0 0 433.542 0.671 50 30 ICEARN CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)C[C@](C)(O)[C@H](C)/C(=N/O)[C@H](C)[C@H](O)[C@@]1(C)O ZINC000257347901 569263195 /nfs/dbraw/zinc/26/31/95/569263195.db2.gz YLESTPBBPINGTA-XTZNXDLASA-N 0 0 433.542 0.671 50 30 ICEARN CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000257356283 568731309 /nfs/dbraw/zinc/73/13/09/568731309.db2.gz HFOJRDYKYSIJQN-XSLAGTTESA-N 0 0 430.431 0.852 50 30 ICEARN C[C@@H]1c2cccc(O)c2CC2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21 ZINC000257358041 568731608 /nfs/dbraw/zinc/73/16/08/568731608.db2.gz RJFCWCBRUMGZSK-JPTAGYAQSA-N 0 0 430.457 0.012 50 30 ICEARN C[C@@H]1c2cccc(O)c2CC2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21 ZINC000257358042 568731571 /nfs/dbraw/zinc/73/15/71/568731571.db2.gz RJFCWCBRUMGZSK-MOVRNOQBSA-N 0 0 430.457 0.012 50 30 ICEARN C[C@@H]1c2cccc(O)c2CC2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@H](O)[C@@H]21 ZINC000257358043 568731619 /nfs/dbraw/zinc/73/16/19/568731619.db2.gz RJFCWCBRUMGZSK-PIXXFSSRSA-N 0 0 430.457 0.012 50 30 ICEARN C[C@@H]1c2cccc(O)c2CC2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@H](O)[C@H]21 ZINC000257358044 568731626 /nfs/dbraw/zinc/73/16/26/568731626.db2.gz RJFCWCBRUMGZSK-WHXNICCCSA-N 0 0 430.457 0.012 50 30 ICEARN NS(=O)(=O)CCOCCNC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O ZINC000328591968 527295144 /nfs/dbraw/zinc/29/51/44/527295144.db2.gz ITDKMDAEFZTIOM-CYBMUJFWSA-N 0 0 425.463 0.071 50 30 ICEARN NS(=O)(=O)CCOCCNC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O ZINC000328591969 527294985 /nfs/dbraw/zinc/29/49/85/527294985.db2.gz ITDKMDAEFZTIOM-ZDUSSCGKSA-N 0 0 425.463 0.071 50 30 ICEARN C#CCOCCOCCC(=O)Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O ZINC001501018270 1070326175 /nfs/dbraw/zinc/32/61/75/1070326175.db2.gz UJZAUAJJDNQCEC-HNNXBMFYSA-N 0 0 427.413 0.083 50 30 ICEARN C#CCOCCOCCC(=O)Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O ZINC001501018271 1070325934 /nfs/dbraw/zinc/32/59/34/1070325934.db2.gz UJZAUAJJDNQCEC-OAHLLOKOSA-N 0 0 427.413 0.083 50 30 ICEARN