smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCN(C)c1cnc(-c2noc(CN3C(=O)N[C@@]4(C[C@@H](C)CC(C)(C)C4)C3=O)n2)cn1 ZINC000328595337 518255074 /nfs/dbraw/zinc/25/50/74/518255074.db2.gz RMSFAVVBUMXYBC-RCDICMHDSA-N 0 0 437.504 2.437 50 30 IEEARN C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCCCCC3)nc2)cc1 ZINC000048287760 518287803 /nfs/dbraw/zinc/28/78/03/518287803.db2.gz KHUXXUUQFZXKPT-UHFFFAOYSA-N 0 0 426.542 2.304 50 30 IEEARN C#Cc1cccc(NC(=O)c2nnn(-c3cccc4c3CCN(S(C)(=O)=O)C4)c2C)c1 ZINC000069842347 518366648 /nfs/dbraw/zinc/36/66/48/518366648.db2.gz CCHXBDSLSQOMSX-UHFFFAOYSA-N 0 0 435.509 2.127 50 30 IEEARN C=CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)C1CC1 ZINC000036065283 518747875 /nfs/dbraw/zinc/74/78/75/518747875.db2.gz XRLQYMQVQRGNLC-UHFFFAOYSA-N 0 0 435.528 2.225 50 30 IEEARN CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O ZINC000071788018 518835595 /nfs/dbraw/zinc/83/55/95/518835595.db2.gz XVJBCWSNHLGDLQ-HNNXBMFYSA-N 0 0 434.445 2.011 50 30 IEEARN C=CCN1C(=O)CSc2cnn(CC(=O)NCc3ccc(C(F)(F)F)cc3)c(=O)c21 ZINC000065132997 518836066 /nfs/dbraw/zinc/83/60/66/518836066.db2.gz ZBXCKDFBBPCYKR-UHFFFAOYSA-N 0 0 438.431 2.203 50 30 IEEARN C=CCN1C[C@@H](C(=O)NCc2nc(-c3ccccc3NS(=O)(=O)CC)oc2C)CC1=O ZINC000012246683 518871361 /nfs/dbraw/zinc/87/13/61/518871361.db2.gz XZHOFELFODTRCS-HNNXBMFYSA-N 0 0 446.529 2.062 50 30 IEEARN C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(C)ccc2O1 ZINC000064988644 518941969 /nfs/dbraw/zinc/94/19/69/518941969.db2.gz OXKWBXBSDQTPKR-FQEVSTJZSA-N 0 0 443.525 2.467 50 30 IEEARN C=CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc(OC)c(OC)c2OC)cc1 ZINC000012765924 518954587 /nfs/dbraw/zinc/95/45/87/518954587.db2.gz SEEMUKUCVVFRGI-UHFFFAOYSA-N 0 0 434.514 2.449 50 30 IEEARN C=CCn1c(-c2ccccc2)nn(CN2CCN(C(=O)N3CCOCC3)CC2)c1=S ZINC000012983870 519150337 /nfs/dbraw/zinc/15/03/37/519150337.db2.gz CMDXYXSUFIBIMU-UHFFFAOYSA-N 0 0 428.562 2.294 50 30 IEEARN C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)Nc2ccc(F)cc2)c1=O ZINC000021655853 519162632 /nfs/dbraw/zinc/16/26/32/519162632.db2.gz XSTOJJWPZJZWEZ-UHFFFAOYSA-N 0 0 431.493 2.430 50 30 IEEARN C=CCn1c(CN(CCN(C)C)C(=S)NCC)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036032382 519179778 /nfs/dbraw/zinc/17/97/78/519179778.db2.gz MIWNUYVKEGTBJU-UHFFFAOYSA-N 0 0 449.646 2.301 50 30 IEEARN C=CCn1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000012907145 519254916 /nfs/dbraw/zinc/25/49/16/519254916.db2.gz HJOYYGSWSGWLCV-WBVHZDCISA-N 0 0 432.571 2.478 50 30 IEEARN CC(=O)OCC(=O)[C@]1(O)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C ZINC000253697114 519755266 /nfs/dbraw/zinc/75/52/66/519755266.db2.gz AKUJBENLRBOFTD-ZMVVSFPNSA-N 0 0 434.504 2.467 50 30 IEEARN CCOC(=O)/C(=C/c1ccccc1OCC)C(=O)CN1C(=O)c2ccccc2S1(=O)=O ZINC000035252432 520393747 /nfs/dbraw/zinc/39/37/47/520393747.db2.gz YOQIOHILZRYLPG-GHRIWEEISA-N 0 0 443.477 2.446 50 30 IEEARN CCOc1cc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)ccc1O ZINC000039943858 520646239 /nfs/dbraw/zinc/64/62/39/520646239.db2.gz VLXQVCBCVOWXIY-CFRMEGHHSA-N 0 0 448.483 2.032 50 30 IEEARN CCOC(=O)c1cc(C#N)c(SCCN2C(=O)c3ccccc3S2(=O)=O)nc1C ZINC000023077199 521429853 /nfs/dbraw/zinc/42/98/53/521429853.db2.gz HPACDLQGSOETAD-UHFFFAOYSA-N 0 0 431.495 2.375 50 30 IEEARN CCOC(=O)c1ccc(NC(=O)COc2ccc(/C=N/NC(N)=S)cc2OCC)cc1 ZINC000013747241 521497313 /nfs/dbraw/zinc/49/73/13/521497313.db2.gz QEVVHFVPZJQVRG-FSJBWODESA-N 0 0 444.513 2.447 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c(C)c1 ZINC000102516328 523372968 /nfs/dbraw/zinc/37/29/68/523372968.db2.gz MRJQOCWLROBFSI-JBCNATCCSA-N 0 0 437.496 2.153 50 30 IEEARN COc1ccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)cc1 ZINC000006059935 523442274 /nfs/dbraw/zinc/44/22/74/523442274.db2.gz DRLYVZNTGWGBBO-JJIBRWJFSA-N 0 0 443.573 2.421 50 30 IEEARN CCn1nc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c2ccccc2c1=O ZINC000035362455 523615523 /nfs/dbraw/zinc/61/55/23/523615523.db2.gz OXOYDMUIMCQQTR-UHFFFAOYSA-N 0 0 439.497 2.139 50 30 IEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1 ZINC000004761901 523970718 /nfs/dbraw/zinc/97/07/18/523970718.db2.gz VDDZWWJCBWYEOA-CYFNAFFESA-N 0 0 443.496 2.498 50 30 IEEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000102691928 524106557 /nfs/dbraw/zinc/10/65/57/524106557.db2.gz RUVGDQJNKFUXAI-YDJIHCHBSA-N 0 0 426.469 2.351 50 30 IEEARN COc1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000009487285 524381490 /nfs/dbraw/zinc/38/14/90/524381490.db2.gz DSHDCRRFFWBCGC-ISXLYWAISA-N 0 0 430.935 2.129 50 30 IEEARN COc1ccccc1N1/C(=N/C(=O)c2ccc3c(c2)OCO3)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000009422779 524532971 /nfs/dbraw/zinc/53/29/71/524532971.db2.gz VKCVQDZGGGLNHL-CDJIVFIRSA-N 0 0 446.506 2.339 50 30 IEEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)c1C#N ZINC000035362498 525683671 /nfs/dbraw/zinc/68/36/71/525683671.db2.gz FJEJMOAGUVKPLP-FPOVZHCZSA-N 0 0 435.528 2.006 50 30 IEEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2C[C@H](C(N)=O)Oc3ccccc32)c1C#N ZINC000012561226 525685757 /nfs/dbraw/zinc/68/57/57/525685757.db2.gz LHUFMEGTYLDAQP-HXUWFJFHSA-N 0 0 433.468 2.309 50 30 IEEARN COc1cccc(CN2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000013571814 525926105 /nfs/dbraw/zinc/92/61/05/525926105.db2.gz YZHLEDGTSBGAOD-DBWZVEGISA-N 0 0 446.550 2.371 50 30 IEEARN COc1cccc(N2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000015894578 526138297 /nfs/dbraw/zinc/13/82/97/526138297.db2.gz UJLKFFCRCPIVFG-HTSCIXTASA-N 0 0 432.523 2.376 50 30 IEEARN N#CC1(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CCCCCC1 ZINC000012872276 526434096 /nfs/dbraw/zinc/43/40/96/526434096.db2.gz STXTXLXSBHETFR-UHFFFAOYSA-N 0 0 445.010 2.441 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1 ZINC000013689307 526485264 /nfs/dbraw/zinc/48/52/64/526485264.db2.gz NEBZNEPCOQMQSW-IBGZPJMESA-N 0 0 428.464 2.076 50 30 IEEARN Cc1noc(C)c1COc1ccc(CC(=O)N(CCC#N)CCN2CCOCC2)cc1 ZINC000058291329 526521728 /nfs/dbraw/zinc/52/17/28/526521728.db2.gz VODIPCPDVJFHLY-UHFFFAOYSA-N 0 0 426.517 2.487 50 30 IEEARN N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(C(=O)C(=O)N3CCCC3)CC1)CCC2 ZINC000020646379 526530609 /nfs/dbraw/zinc/53/06/09/526530609.db2.gz XTXORUGKMFJWGA-UHFFFAOYSA-N 0 0 429.524 2.380 50 30 IEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000012633515 526748215 /nfs/dbraw/zinc/74/82/15/526748215.db2.gz LMRDULZCFDZKMJ-UHFFFAOYSA-N 0 0 441.534 2.407 50 30 IEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2COc3ccc(Cl)cc3C2)CC1 ZINC000012790230 526748981 /nfs/dbraw/zinc/74/89/81/526748981.db2.gz SXCNIAOGSBPWAF-KRWDZBQOSA-N 0 0 445.928 2.296 50 30 IEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019884118 526825204 /nfs/dbraw/zinc/82/52/04/526825204.db2.gz GGTROEBTSOGOKI-GOSISDBHSA-N 0 0 427.413 2.098 50 30 IEEARN Cc1nc(N2CCN(CC(=O)Nc3nccs3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020588986 526968847 /nfs/dbraw/zinc/96/88/47/526968847.db2.gz LNVJOFHMQHZXRI-UHFFFAOYSA-N 0 0 426.546 2.330 50 30 IEEARN NS(=O)(=O)c1ccc(CCNC(=NS(=O)(=O)c2cccs2)c2ccccc2)cc1 ZINC000012572736 527308771 /nfs/dbraw/zinc/30/87/71/527308771.db2.gz BGMRTNLGJIJILM-UHFFFAOYSA-N 0 0 449.579 2.363 50 30 IEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F ZINC000013718579 527607291 /nfs/dbraw/zinc/60/72/91/527607291.db2.gz CXMFWXVICQVHQD-HXUWFJFHSA-N 0 0 442.491 2.087 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)[C@H]1CCCO1 ZINC000245327813 527662654 /nfs/dbraw/zinc/66/26/54/527662654.db2.gz RMOXPADIDZBKBE-JGZGPCNXSA-N 0 0 434.461 2.486 50 30 IEEARN NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3c2cc(Cl)cc3Cl)c([N+](=O)[O-])c1 ZINC000009090266 555509208 /nfs/dbraw/zinc/50/92/08/555509208.db2.gz ILLOZMJECNLFJL-UHFFFAOYSA-N 0 0 430.229 2.317 50 30 IEEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccncc3)ccc2O1 ZINC000000703250 555543544 /nfs/dbraw/zinc/54/35/44/555543544.db2.gz LDRDJMWJCWWXIL-KSFYIVLOSA-N 0 0 449.507 2.316 50 30 IEEARN CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000003875481 555950268 /nfs/dbraw/zinc/95/02/68/555950268.db2.gz YNDXUCZADRHECN-JNQJZLCISA-N 0 0 434.504 2.419 50 30 investigational IEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1 ZINC000004761919 556010376 /nfs/dbraw/zinc/01/03/76/556010376.db2.gz VDDZWWJCBWYEOA-VIZZQPHQSA-N 0 0 443.496 2.498 50 30 IEEARN C[C@@H](OC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000018591882 556101971 /nfs/dbraw/zinc/10/19/71/556101971.db2.gz WSDHIARJFILPCS-GFCCVEGCSA-N 0 0 440.843 2.447 50 30 IEEARN C[C@H](OC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000018591884 556103128 /nfs/dbraw/zinc/10/31/28/556103128.db2.gz WSDHIARJFILPCS-LBPRGKRZSA-N 0 0 440.843 2.447 50 30 IEEARN CCN(CC)c1ccc(C=[NH+][N-]c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000008398812 556165132 /nfs/dbraw/zinc/16/51/32/556165132.db2.gz GVINHNIBLFZRNB-HKOYGPOVSA-N 0 0 439.564 2.442 50 30 IEEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1 ZINC000008741038 556206681 /nfs/dbraw/zinc/20/66/81/556206681.db2.gz QYCLTJYZTXBGQR-NRFANRHFSA-N 0 0 437.496 2.391 50 30 IEEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN3CCN(CC(=O)NC(C)(C)C)CC3)sc2C1 ZINC000032539328 556215240 /nfs/dbraw/zinc/21/52/40/556215240.db2.gz UKSIYZRFTPJOBJ-HNNXBMFYSA-N 0 0 431.606 2.215 50 30 IEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)c1 ZINC000008860060 556228112 /nfs/dbraw/zinc/22/81/12/556228112.db2.gz SZHVXHXIIDJPND-NRFANRHFSA-N 0 0 437.496 2.391 50 30 IEEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009926608 556316871 /nfs/dbraw/zinc/31/68/71/556316871.db2.gz IVGIXOJIXGNNIV-SFHVURJKSA-N 0 0 440.496 2.303 50 30 IEEARN COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2ccc(O)c(OC)c2)N2NN=NC2=N1 ZINC000010231902 556327910 /nfs/dbraw/zinc/32/79/10/556327910.db2.gz CMCVEKAUBMHXLQ-SFHVURJKSA-N 0 0 437.412 2.318 50 30 IEEARN COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@@H](c2ccc(O)c(OC)c2)N2NN=NC2=N1 ZINC000010231901 556327954 /nfs/dbraw/zinc/32/79/54/556327954.db2.gz CMCVEKAUBMHXLQ-GOSISDBHSA-N 0 0 437.412 2.318 50 30 IEEARN COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1 ZINC000004328206 556337876 /nfs/dbraw/zinc/33/78/76/556337876.db2.gz RDKXDOSGRJTQTN-LJQANCHMSA-N 0 0 430.512 2.314 50 30 IEEARN N#Cc1c(COC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cn2ccccc12 ZINC000032898993 556517881 /nfs/dbraw/zinc/51/78/81/556517881.db2.gz LMBYFEKHENEJKB-LJQANCHMSA-N 0 0 434.477 2.468 50 30 IEEARN COc1cc(C=NNC(N)=N[N+](=O)[O-])ccc1OC(=O)c1cc(F)c(F)cc1Cl ZINC000032609468 556542544 /nfs/dbraw/zinc/54/25/44/556542544.db2.gz PCWXTVMWUUNOGS-YXSASFKJSA-N 0 0 427.751 2.276 50 30 IEEARN O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000015894532 556562211 /nfs/dbraw/zinc/56/22/11/556562211.db2.gz ZLSCFQFTIAYTIY-DBWZVEGISA-N 0 0 430.551 2.405 50 30 IEEARN COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000032911907 556585341 /nfs/dbraw/zinc/58/53/41/556585341.db2.gz CJXQNLVCNSSERB-IBGZPJMESA-N 0 0 433.917 2.432 50 30 IEEARN Cc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)o1 ZINC000016956254 556650418 /nfs/dbraw/zinc/65/04/18/556650418.db2.gz IGVHCUWJXJLCDG-LSHDLFTRSA-N 0 0 426.864 2.483 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c(C)c1 ZINC000017044547 556654094 /nfs/dbraw/zinc/65/40/94/556654094.db2.gz WAVWFXGFQUQDKZ-OAQYLSRUSA-N 0 0 437.496 2.309 50 30 IEEARN O=C1CS/C(=N\c2cnn(Cc3ccccc3F)c2)N1CCn1cc([N+](=O)[O-])cn1 ZINC000017096421 556660263 /nfs/dbraw/zinc/66/02/63/556660263.db2.gz ZDZWSLIIAVKAAL-PYCFMQQDSA-N 0 0 429.437 2.438 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1C ZINC000017179823 556671792 /nfs/dbraw/zinc/67/17/92/556671792.db2.gz MAOCKPJMWIKIDB-OAQYLSRUSA-N 0 0 437.496 2.309 50 30 IEEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccccc1OC ZINC000018219681 556687397 /nfs/dbraw/zinc/68/73/97/556687397.db2.gz ZZGVTNYGVISCGO-QGZVFWFLSA-N 0 0 431.448 2.357 50 30 IEEARN N#Cc1cccc(S(=O)(=O)N2CCCN(c3ccc(=O)n(-c4ccccc4)n3)CC2)c1 ZINC000033037716 556723007 /nfs/dbraw/zinc/72/30/07/556723007.db2.gz LKYWCRYXZCVCKB-UHFFFAOYSA-N 0 0 435.509 2.005 50 30 IEEARN COc1cc(/C=N/N=C(/c2ccccc2)C23CN4CN(CN(C4)C2)C3)cc(OC)c1OC ZINC000019321345 556736175 /nfs/dbraw/zinc/73/61/75/556736175.db2.gz FHEXTPGXTIPROA-ABDMDBIXSA-N 0 0 435.528 2.341 50 30 IEEARN CCOc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1 ZINC000005358469 556767331 /nfs/dbraw/zinc/76/73/31/556767331.db2.gz GZAHIAQOZLWZOF-UHFFFAOYSA-N 0 0 432.484 2.327 50 30 IEEARN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)cc1 ZINC000005396485 556792904 /nfs/dbraw/zinc/79/29/04/556792904.db2.gz LDUAWRDQWRJJQC-UHFFFAOYSA-N 0 0 432.484 2.131 50 30 IEEARN O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)Nc1nc[nH]n1 ZINC000033175281 556886887 /nfs/dbraw/zinc/88/68/87/556886887.db2.gz LPCDRIRAOVUUKL-UHFFFAOYSA-N 0 0 426.414 2.265 50 30 IEEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000020135951 556988353 /nfs/dbraw/zinc/98/83/53/556988353.db2.gz HDGKYVTZJHZWQV-HXUWFJFHSA-N 0 0 442.468 2.207 50 30 IEEARN C=C(C)CN(CC)C(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1 ZINC000010718439 557020594 /nfs/dbraw/zinc/02/05/94/557020594.db2.gz AUEVJTVAZDXZOZ-HSZRJFAPSA-N 0 0 425.485 2.096 50 30 IEEARN CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000023146468 557021089 /nfs/dbraw/zinc/02/10/89/557021089.db2.gz DOKXYLYROLSBIO-LJQANCHMSA-N 0 0 447.495 2.245 50 30 IEEARN COCCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)c1C ZINC000048235937 557047192 /nfs/dbraw/zinc/04/71/92/557047192.db2.gz WBPRTDJLDCGDBF-UHFFFAOYSA-N 0 0 441.488 2.134 50 30 IEEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@]23c2ccccc2N(C)C3=O)cc1 ZINC000024147371 557138945 /nfs/dbraw/zinc/13/89/45/557138945.db2.gz QIZDHIJZMXIWPK-RUZDIDTESA-N 0 0 449.507 2.356 50 30 IEEARN C[C@@H]1CN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)C[C@H](C)O1 ZINC000100870772 557193748 /nfs/dbraw/zinc/19/37/48/557193748.db2.gz KKZSFDBVMYHTQI-BETUJISGSA-N 0 0 432.523 2.426 50 30 IEEARN C[C@@H]1CN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)C[C@@H](C)O1 ZINC000100870775 557193843 /nfs/dbraw/zinc/19/38/43/557193843.db2.gz KKZSFDBVMYHTQI-CHWSQXEVSA-N 0 0 432.523 2.426 50 30 IEEARN N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 ZINC000025622193 557220103 /nfs/dbraw/zinc/22/01/03/557220103.db2.gz FCMYMHRPMCSWQZ-UHFFFAOYSA-N 0 0 440.525 2.369 50 30 IEEARN N#Cc1c(N)sc2c1CCN(c1ccc(S(=O)(=O)N3CCCC3)cc1[N+](=O)[O-])C2 ZINC000018175306 557245603 /nfs/dbraw/zinc/24/56/03/557245603.db2.gz URAUUQOXVUDVHS-UHFFFAOYSA-N 0 0 433.515 2.457 50 30 IEEARN COc1cc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc(OC)c1OC ZINC000018201250 557249722 /nfs/dbraw/zinc/24/97/22/557249722.db2.gz BZEXVRMMAYVQSX-HNNXBMFYSA-N 0 0 433.420 2.254 50 30 IEEARN NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)C(=NN=c2[nH]c3ccccc3s2)C1=O ZINC000100543982 557263973 /nfs/dbraw/zinc/26/39/73/557263973.db2.gz QIXAHCGRIZKPTF-XSFVSMFZSA-N 0 0 425.455 2.463 50 30 IEEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1 ZINC000101288098 557268390 /nfs/dbraw/zinc/26/83/90/557268390.db2.gz COJZTGBEKIEWQX-HOGKFDNTSA-N 0 0 449.507 2.400 50 30 IEEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN([C@H](C(N)=O)c2ccc(Cl)cc2)CC1 ZINC000014197229 557314997 /nfs/dbraw/zinc/31/49/97/557314997.db2.gz SSPJDEVBSXVCNU-YWZLYKJASA-N 0 0 426.904 2.350 50 30 IEEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN([C@H](C(N)=O)c2ccc(Cl)cc2)CC1 ZINC000014197228 557315001 /nfs/dbraw/zinc/31/50/01/557315001.db2.gz SSPJDEVBSXVCNU-QRWLVFNGSA-N 0 0 426.904 2.350 50 30 IEEARN COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)NC1CC1 ZINC000014246386 557327310 /nfs/dbraw/zinc/32/73/10/557327310.db2.gz PBGCBAIKGHDXSE-ZDUSSCGKSA-N 0 0 443.481 2.192 50 30 IEEARN COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)NC1CC1 ZINC000014246387 557327818 /nfs/dbraw/zinc/32/78/18/557327818.db2.gz PBGCBAIKGHDXSE-CYBMUJFWSA-N 0 0 443.481 2.192 50 30 IEEARN COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1 ZINC000014242541 557328010 /nfs/dbraw/zinc/32/80/10/557328010.db2.gz GTHDIKLGFKPVBQ-UHFFFAOYSA-N 0 0 427.482 2.384 50 30 IEEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102530872 557343177 /nfs/dbraw/zinc/34/31/77/557343177.db2.gz SWZBATZAGANGFU-YDJIHCHBSA-N 0 0 426.469 2.432 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c(C)c1 ZINC000102516320 557350576 /nfs/dbraw/zinc/35/05/76/557350576.db2.gz MRJQOCWLROBFSI-MRJHHRETSA-N 0 0 437.496 2.153 50 30 IEEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)c1 ZINC000102556917 557358387 /nfs/dbraw/zinc/35/83/87/557358387.db2.gz SBUHKBBVMCMBFF-SELCWUDQSA-N 0 0 433.482 2.196 50 30 IEEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000102700666 557365376 /nfs/dbraw/zinc/36/53/76/557365376.db2.gz ZJQUMZQFHQLJBN-ACOYQDLFSA-N 0 0 432.885 2.344 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000102736498 557375625 /nfs/dbraw/zinc/37/56/25/557375625.db2.gz UWCFIGCVNQJRRU-LFVOPCPISA-N 0 0 444.919 2.434 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)c(OC)c1 ZINC000102746095 557377945 /nfs/dbraw/zinc/37/79/45/557377945.db2.gz XJIBWJJCYQBYAE-YDJIHCHBSA-N 0 0 442.468 2.051 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccn2)c(OC)c1 ZINC000102737109 557379541 /nfs/dbraw/zinc/37/95/41/557379541.db2.gz MSLOUULXIIYXAJ-YDJIHCHBSA-N 0 0 425.485 2.472 50 30 IEEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(O)cc2)cc1 ZINC000102869182 557405003 /nfs/dbraw/zinc/40/50/03/557405003.db2.gz PICTZUPABGHIER-NHFXJNLRSA-N 0 0 427.453 2.222 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1ccncc1 ZINC000102882606 557408507 /nfs/dbraw/zinc/40/85/07/557408507.db2.gz ZWTSGWGUBRXJQX-YDJIHCHBSA-N 0 0 425.460 2.365 50 30 IEEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(O)C(=O)N1CCOCCO ZINC000102897456 557411129 /nfs/dbraw/zinc/41/11/29/557411129.db2.gz YOAIVUNEENTDDU-LFVOPCPISA-N 0 0 442.424 2.034 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c(C)c1 ZINC000102898994 557411451 /nfs/dbraw/zinc/41/14/51/557411451.db2.gz BRLFIYYZQUXWEU-MRJHHRETSA-N 0 0 437.496 2.153 50 30 IEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c1 ZINC000102931944 557413047 /nfs/dbraw/zinc/41/30/47/557413047.db2.gz XQYXANHVZBFSPN-JBCNATCCSA-N 0 0 437.496 2.234 50 30 IEEARN Cc1ccc(S(=O)(=O)NC2=C(N3CCN(C)CC3)C(=O)c3ccccc3C2=O)cc1 ZINC000104254333 557453716 /nfs/dbraw/zinc/45/37/16/557453716.db2.gz ALCNBCPGLYHWEN-NMWGTECJSA-N 0 0 425.510 2.495 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)[C@H]1CCCO1 ZINC000105349302 557495678 /nfs/dbraw/zinc/49/56/78/557495678.db2.gz RMOXPADIDZBKBE-BOSFGOSBSA-N 0 0 434.461 2.486 50 30 IEEARN CN(CCC#N)S(=O)(=O)c1ccc2ncc(C(=O)NCCc3ccccc3)c(O)c2c1 ZINC000006296593 562946630 /nfs/dbraw/zinc/94/66/30/562946630.db2.gz DIJINQOLOLKGCJ-UHFFFAOYSA-N 0 0 438.509 2.035 50 30 IEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c1 ZINC000008666057 562960431 /nfs/dbraw/zinc/96/04/31/562960431.db2.gz YBMABPQXZVNTTH-NRFANRHFSA-N 0 0 437.496 2.391 50 30 IEEARN C=CCn1c(SCC(=O)N([C@@H](C)CC)[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O ZINC000009666157 562975013 /nfs/dbraw/zinc/97/50/13/562975013.db2.gz XOSQPFZFVQJPSG-JKSUJKDBSA-N 0 0 449.598 2.489 50 30 IEEARN COc1cccc(CNC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)c1 ZINC000009860346 562977498 /nfs/dbraw/zinc/97/74/98/562977498.db2.gz XJWSNGCOSLLNPD-ZWKOTPCHSA-N 0 0 431.539 2.115 50 30 IEEARN C=CCNC(=O)C1CCN(c2cccc3c2C(=O)N(Cc2c(C)nn(C)c2C)C3=O)CC1 ZINC000011913672 568821064 /nfs/dbraw/zinc/82/10/64/568821064.db2.gz SUZCCJWLSLFOLS-UHFFFAOYSA-N 0 0 435.528 2.352 50 30 IEEARN C=CCN1c2ccccc2/C(=c2/sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)C1=O ZINC000001830761 568834337 /nfs/dbraw/zinc/83/43/37/568834337.db2.gz LPQVXPNBGTUMPI-HNENSFHCSA-N 0 0 444.472 2.194 50 30 IEEARN C#CCOc1c(I)cc(/C=C2\NC(=S)N(C)C2=O)cc1OCC ZINC000002168334 568834720 /nfs/dbraw/zinc/83/47/20/568834720.db2.gz LDQBBXWAVRKMEL-WQLSENKSSA-N 0 0 442.278 2.389 50 30 IEEARN C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCC2 ZINC000002484777 568835945 /nfs/dbraw/zinc/83/59/45/568835945.db2.gz GOPFLQYDVVYTSX-UHFFFAOYSA-N 0 0 434.543 2.469 50 30 IEEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2ccc3c(c2)OCO3)NC[C@H]2CCCO2)cc1 ZINC000015828185 568841286 /nfs/dbraw/zinc/84/12/86/568841286.db2.gz HKRCTMRESJADQS-LJQANCHMSA-N 0 0 438.484 2.238 50 30 IEEARN C=CCn1c(SCC(=O)NCCCN2CCOCC2)nc2sc(C)c(C)c2c1=O ZINC000019708395 568855071 /nfs/dbraw/zinc/85/50/71/568855071.db2.gz CYDKKKHQESPLFG-UHFFFAOYSA-N 0 0 436.603 2.191 50 30 IEEARN C=CCn1c(SCC(=O)N[C@H]2CCOc3ccccc32)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000024712415 568860834 /nfs/dbraw/zinc/86/08/34/568860834.db2.gz GRZJQJSUKZFKKD-HOCLYGCPSA-N 0 0 448.570 2.098 50 30 IEEARN CC(=O)c1cc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)oc1C ZINC000026943452 568927465 /nfs/dbraw/zinc/92/74/65/568927465.db2.gz SDXYLZDHBWYXBB-UHFFFAOYSA-N 0 0 429.498 2.128 50 30 IEEARN CCc1nc(Cn2c3ccc(S(=O)(=O)Nc4ccc(C#N)cc4)cc3oc2=O)no1 ZINC000064946895 568993826 /nfs/dbraw/zinc/99/38/26/568993826.db2.gz CKGBKNJCNOIFKC-UHFFFAOYSA-N 0 0 425.426 2.261 50 30 IEEARN N#Cc1ccc(S(=O)(=O)NCc2nnc(C(=O)Nc3ccc(F)cc3F)s2)cc1 ZINC000064991798 569084927 /nfs/dbraw/zinc/08/49/27/569084927.db2.gz JLAPDALOVKZMMZ-UHFFFAOYSA-N 0 0 435.437 2.419 50 30 IEEARN N#Cc1ccc(-c2nc(-c3ccc4c(c3)nnn4CCC(=O)N3CCOCC3)no2)c(F)c1 ZINC000065076099 569100009 /nfs/dbraw/zinc/10/00/09/569100009.db2.gz CKRXWHDEFOTDCY-UHFFFAOYSA-N 0 0 447.430 2.408 50 30 IEEARN Cc1ccc(C#N)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N2CCC(CO)CC2)c1 ZINC000170610506 569145041 /nfs/dbraw/zinc/14/50/41/569145041.db2.gz REAQGNZXYUYSCW-UHFFFAOYSA-N 0 0 449.554 2.061 50 30 IEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006445818 569178389 /nfs/dbraw/zinc/17/83/89/569178389.db2.gz VMNHGYBYMCLAMO-LJQANCHMSA-N 0 0 441.440 2.488 50 30 IEEARN c1ccc(CNc2nc(N=NCc3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)cc1 ZINC000252591889 569192637 /nfs/dbraw/zinc/19/26/37/569192637.db2.gz BCWRDKNVZKODOX-UHFFFAOYSA-N 0 0 433.472 2.495 50 30 IEEARN CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2 ZINC000027500503 569216229 /nfs/dbraw/zinc/21/62/29/569216229.db2.gz OHVRVIIIZZEKPV-UHFFFAOYSA-N 0 0 438.871 2.400 50 30 IEEARN C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)C1=O ZINC000013039325 569307586 /nfs/dbraw/zinc/30/75/86/569307586.db2.gz NGMKHEVTGJXXPO-NRFANRHFSA-N 0 0 449.858 2.198 50 30 IEEARN CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1 ZINC000020074152 569333775 /nfs/dbraw/zinc/33/37/75/569333775.db2.gz WQWSMHXGDUAORP-DEDYPNTBSA-N 0 0 431.474 2.466 50 30 IEEARN CCn1c(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)nc2cc3c(cc2c1=O)OCCO3 ZINC000028555661 569412219 /nfs/dbraw/zinc/41/22/19/569412219.db2.gz NTIFWXQCPPAVDJ-UHFFFAOYSA-N 0 0 445.479 2.022 50 30 IEEARN COc1ccccc1N(CCC#N)C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O ZINC000003286590 569444148 /nfs/dbraw/zinc/44/41/48/569444148.db2.gz VQPAMVHLIYDCHW-QHCPKHFHSA-N 0 0 434.452 2.172 50 30 IEEARN COc1cc(C#N)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000003428639 569450702 /nfs/dbraw/zinc/45/07/02/569450702.db2.gz IRVGPOBMSHMQST-UHFFFAOYSA-N 0 0 449.916 2.132 50 30 IEEARN C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)cc2C1=O ZINC000003522620 569453263 /nfs/dbraw/zinc/45/32/63/569453263.db2.gz BBHHSLNPFKBHPV-CYBMUJFWSA-N 0 0 436.420 2.059 50 30 IEEARN C=CCNc1nc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cs1 ZINC000003569009 569454201 /nfs/dbraw/zinc/45/42/01/569454201.db2.gz IXBRPCKMJBQGOQ-UHFFFAOYSA-N 0 0 427.486 2.334 50 30 IEEARN Cc1nc(C#N)c(N2CCN(C(=O)Cn3cc(C(F)(F)F)cc(Cl)c3=O)CC2)o1 ZINC000031528933 569456693 /nfs/dbraw/zinc/45/66/93/569456693.db2.gz MYTJXQGVMWJVET-UHFFFAOYSA-N 0 0 429.786 2.037 50 30 IEEARN CO/N=C/c1ccc(N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c([N+](=O)[O-])c1 ZINC000008763300 569474425 /nfs/dbraw/zinc/47/44/25/569474425.db2.gz HMRSSNIMJGXBMJ-XSFVSMFZSA-N 0 0 434.474 2.095 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1C ZINC000008767434 569474863 /nfs/dbraw/zinc/47/48/63/569474863.db2.gz PKSPODSJWVJAKK-OAQYLSRUSA-N 0 0 437.496 2.309 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1)c1ccc(F)cc1 ZINC000008836222 569478048 /nfs/dbraw/zinc/47/80/48/569478048.db2.gz ONFWRAKJUXXFLK-YDJIHCHBSA-N 0 0 425.460 2.365 50 30 IEEARN N#Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccc(C(=O)NCC(F)(F)F)cc2)cc1 ZINC000040132853 569490375 /nfs/dbraw/zinc/49/03/75/569490375.db2.gz DGEIWZXZJKLARO-UHFFFAOYSA-N 0 0 439.415 2.404 50 30 IEEARN CCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(F)cc2)cc1 ZINC000009013039 569496627 /nfs/dbraw/zinc/49/66/27/569496627.db2.gz ZDNIUXGEKCJCHN-WYMPLXKRSA-N 0 0 436.447 2.455 50 30 IEEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCCCC)[C@]12c1ccccc1N(C)C2=O ZINC000009360084 569525827 /nfs/dbraw/zinc/52/58/27/569525827.db2.gz DRTCLMXIZUIJDT-QHCPKHFHSA-N 0 0 426.469 2.448 50 30 IEEARN COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc3c(c2)OCO3)cc1 ZINC000009409581 569531102 /nfs/dbraw/zinc/53/11/02/569531102.db2.gz PXFVBHGQEHITAO-LFKKDODXSA-N 0 0 446.506 2.339 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc(F)c1)c1cccc([N+](=O)[O-])c1 ZINC000009463286 569537427 /nfs/dbraw/zinc/53/74/27/569537427.db2.gz PGNKIBXQLKYJQQ-GOSISDBHSA-N 0 0 430.388 2.321 50 30 IEEARN CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)Nc1ccccc1C#N ZINC000009561785 569547166 /nfs/dbraw/zinc/54/71/66/569547166.db2.gz QTPUDKHFICGLLO-LJQANCHMSA-N 0 0 441.509 2.357 50 30 IEEARN COc1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009580183 569548713 /nfs/dbraw/zinc/54/87/13/569548713.db2.gz RFONJIXBOMSLBV-HFJCDAHVSA-N 0 0 432.523 2.376 50 30 IEEARN O=C(Cc1cccs1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000009580233 569548742 /nfs/dbraw/zinc/54/87/42/569548742.db2.gz OYWBCXJSNRFLAO-KXUCEINESA-N 0 0 436.536 2.321 50 30 IEEARN COCCCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3cccc(C#N)c3)cc2C1=O ZINC000009700742 569561240 /nfs/dbraw/zinc/56/12/40/569561240.db2.gz QGSQZDMJUXWIJT-AWEZNQCLSA-N 0 0 435.436 2.375 50 30 IEEARN C[C@@H](O)CN(/N=C/c1cc(Br)ccc1O)C1=NS(=O)(=O)c2ccccc21 ZINC000009851462 569571422 /nfs/dbraw/zinc/57/14/22/569571422.db2.gz LCRVXDFKPVPIEC-YXZFXQPTSA-N 0 0 438.303 2.321 50 30 IEEARN N#Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1 ZINC000010034996 569577366 /nfs/dbraw/zinc/57/73/66/569577366.db2.gz LPZSEXKVNAQMES-UHFFFAOYSA-N 0 0 440.525 2.432 50 30 IEEARN N#Cc1c2c(c(-c3ccco3)nc1N1CCN(CC(=O)NC[C@H]3CCCO3)CC1)CCC2 ZINC000013623459 132352107 /nfs/dbraw/zinc/35/21/07/132352107.db2.gz UUCBCHLGIUXAPC-QGZVFWFLSA-N 0 0 435.528 2.119 50 30 IEEARN N#CC1=C([O-])NC(N2CCN(c3ccccc3)CC2)=NC12CC[NH+](Cc1ccccc1)CC2 ZINC000016652400 132357046 /nfs/dbraw/zinc/35/70/46/132357046.db2.gz BBFOMBWDGLUODL-QHCPKHFHSA-N 0 0 442.567 2.469 50 30 IEEARN C#CCOC[C@@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OCC=C)sc2[nH]1)CC(C)C ZINC000036207340 518305245 /nfs/dbraw/zinc/30/52/45/518305245.db2.gz BLPLSZWJELRWGM-INIZCTEOSA-N 0 0 447.557 2.105 50 30 IEEARN Cc1ccc(Cn2c(N=NC(C)c3ccccc3O)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000009057628 518453391 /nfs/dbraw/zinc/45/33/91/518453391.db2.gz DTHJAPCJEOHPHH-MYYYXRDXSA-N 0 0 432.484 2.332 50 30 IEEARN C=CCN1C(=O)N[C@@H](c2ccccc2C)C(C(=O)OCC)=C1CN1CCN(C(C)=O)CC1 ZINC000035991313 518841684 /nfs/dbraw/zinc/84/16/84/518841684.db2.gz OBSCKIYFGOABSQ-QFIPXVFZSA-N 0 0 440.544 2.229 50 30 IEEARN C=CCN1C2=C(C(=O)N(CC(=O)NCc3ccccn3)C2)[C@@H](c2ccc(C)cc2)NC1=O ZINC000035969725 518854643 /nfs/dbraw/zinc/85/46/43/518854643.db2.gz SOZUPJPDKKFQLP-JOCHJYFZSA-N 0 0 431.496 2.055 50 30 IEEARN C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3OCC)NC(=O)N2)CC1 ZINC000067286868 518866520 /nfs/dbraw/zinc/86/65/20/518866520.db2.gz LSTVNCLGXUNTBR-OAQYLSRUSA-N 0 0 428.533 2.060 50 30 IEEARN C=CCN1C[C@H](C(=O)NCc2nc(-c3ccccc3NS(=O)(=O)CC)oc2C)CC1=O ZINC000012246684 518872474 /nfs/dbraw/zinc/87/24/74/518872474.db2.gz XZHOFELFODTRCS-OAHLLOKOSA-N 0 0 446.529 2.062 50 30 IEEARN C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 ZINC000002671185 519091047 /nfs/dbraw/zinc/09/10/47/519091047.db2.gz ODPBWXYHFMVEDJ-UHFFFAOYSA-N 0 0 426.545 2.089 50 30 IEEARN C=CCn1c(CN(C[C@@H]2CCCO2)C(=O)COC)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031282 519179456 /nfs/dbraw/zinc/17/94/56/519179456.db2.gz QMVJYYBCPLONGZ-FQEVSTJZSA-N 0 0 447.557 2.197 50 30 IEEARN C=CCn1c(SCC(=O)Nc2csc3nc(=O)c(C)nn23)nnc1-c1cccnc1 ZINC000012323218 519226082 /nfs/dbraw/zinc/22/60/82/519226082.db2.gz YLVVVXDWVPGEBO-UHFFFAOYSA-N 0 0 440.514 2.030 50 30 IEEARN CC(C)Cc1nc(N2CCN(C(=O)C(=O)NCc3ccco3)CC2)c(C#N)c2c1CCC2 ZINC000020622654 519458406 /nfs/dbraw/zinc/45/84/06/519458406.db2.gz MNFKGDYPLATIKO-UHFFFAOYSA-N 0 0 435.528 2.198 50 30 IEEARN CC(=O)N1CCc2c(C#N)c(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)sc2C1 ZINC000016047987 519629921 /nfs/dbraw/zinc/62/99/21/519629921.db2.gz YZFIIDPMOFNRBF-UHFFFAOYSA-N 0 0 435.502 2.466 50 30 IEEARN CC(=O)O[C@H]1CC[C@]2(C=O)[C@@H]3CC[C@]4(C)C[C@@H](C5=CC(=O)OC5)C[C@]4(O)[C@H]3CC[C@@]2(O)C1 ZINC000253507461 519758026 /nfs/dbraw/zinc/75/80/26/519758026.db2.gz ZHKLYQHCORJNSY-XULSRKSJSA-N 0 0 446.540 2.469 50 30 biogenic IEEARN CC(=O)O[C@H]1CC[C@]2(C=O)[C@@H]3CC[C@@]4(C)C[C@H](C5=CC(=O)OC5)C[C@]4(O)[C@H]3CC[C@@]2(O)C1 ZINC000253507450 519758247 /nfs/dbraw/zinc/75/82/47/519758247.db2.gz ZHKLYQHCORJNSY-JMYMQZGJSA-N 0 0 446.540 2.469 50 30 biogenic IEEARN CCC(=O)OC1=C(C(=O)c2ccccc2)N(CC(=O)OC)S(=O)(=O)c2ccccc21 ZINC000021173499 521231738 /nfs/dbraw/zinc/23/17/38/521231738.db2.gz ISDIXOABICBMCE-UHFFFAOYSA-N 0 0 429.450 2.369 50 30 IEEARN CCCn1c(=O)c(C(=N)NOC(=O)Nc2ccc(Cl)cc2)nn(-c2ccccc2)c1=O ZINC000012367317 521615999 /nfs/dbraw/zinc/61/59/99/521615999.db2.gz XPSJIKZTPCNWGJ-UHFFFAOYSA-N 0 0 442.863 2.327 50 30 IEEARN CCNC(=O)COc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC ZINC000021274654 521738411 /nfs/dbraw/zinc/73/84/11/521738411.db2.gz GKWOQNQVHJECAN-WUXMJOGZSA-N 0 0 446.525 2.357 50 30 IEEARN COC(=O)C1=Nc2nnnn2[C@H](c2cc(OC)ccc2OC)C1C(=O)c1cccs1 ZINC000010232427 522863749 /nfs/dbraw/zinc/86/37/49/522863749.db2.gz RLJJRQHHKRJDFK-MRXNPFEDSA-N 0 0 427.442 2.077 50 30 IEEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)Cc2ccc3c(c2)OCCO3)cc1 ZINC000040134760 523785990 /nfs/dbraw/zinc/78/59/90/523785990.db2.gz DHYNBKSMIBLBNU-BSYVCWPDSA-N 0 0 429.498 2.452 50 30 IEEARN COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000057063754 523846364 /nfs/dbraw/zinc/84/63/64/523846364.db2.gz IJOKBTCBEZRHSW-QGZVFWFLSA-N 0 0 445.479 2.461 50 30 IEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC ZINC000004765714 523970817 /nfs/dbraw/zinc/97/08/17/523970817.db2.gz GSYGUCCAFNGZAZ-CYFNAFFESA-N 0 0 443.496 2.498 50 30 IEEARN Cc1ccc(C)c(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c1 ZINC000012851922 524191834 /nfs/dbraw/zinc/19/18/34/524191834.db2.gz JNNWDPHEMVOVFM-INIZCTEOSA-N 0 0 429.498 2.414 50 30 IEEARN Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1C ZINC000010021725 524251551 /nfs/dbraw/zinc/25/15/51/524251551.db2.gz DWBGHECKVQQUGC-LAUBAEHRSA-N 0 0 437.562 2.185 50 30 IEEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1 ZINC000013687841 524295221 /nfs/dbraw/zinc/29/52/21/524295221.db2.gz CXOHASDSSPQFQE-HXUWFJFHSA-N 0 0 441.459 2.140 50 30 IEEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1 ZINC000013691359 524296038 /nfs/dbraw/zinc/29/60/38/524296038.db2.gz PQJDRDOSMHZRMK-HXUWFJFHSA-N 0 0 441.459 2.140 50 30 IEEARN Cc1cc(C)n2nc(CCCNC(=O)[C@H]3CCCN(C(=O)c4ccco4)C3)c(C#N)c2n1 ZINC000040088576 524569601 /nfs/dbraw/zinc/56/96/01/524569601.db2.gz HCRVGMCDUGBLJQ-KRWDZBQOSA-N 0 0 434.500 2.412 50 30 IEEARN COc1ccc(NC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c(OC)c1 ZINC000020618086 524631487 /nfs/dbraw/zinc/63/14/87/524631487.db2.gz AFGJIWNPBVDDEM-AEFFLSMTSA-N 0 0 447.538 2.446 50 30 IEEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000009185020 524911485 /nfs/dbraw/zinc/91/14/85/524911485.db2.gz WCBKJTAHTMNAPA-NHFXJNLRSA-N 0 0 442.468 2.051 50 30 IEEARN COc1nc(N=NCc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)nc(N2CCOCC2)n1 ZINC000013477957 524977694 /nfs/dbraw/zinc/97/76/94/524977694.db2.gz KDKQYRIZAAUJRK-UDWIEESQSA-N 0 0 425.405 2.331 50 30 IEEARN COc1ccc([C@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)N2CCOCC2)cc1 ZINC000023107477 525354561 /nfs/dbraw/zinc/35/45/61/525354561.db2.gz KHJHWALXZLGUMT-FQEVSTJZSA-N 0 0 442.903 2.348 50 30 IEEARN COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4cccnc4)c(=O)n32)c(OC)c1 ZINC000006242354 525392749 /nfs/dbraw/zinc/39/27/49/525392749.db2.gz DUWLIVFXTYBKIX-LYFUXTGPSA-N 0 0 435.505 2.236 50 30 IEEARN COc1cccc(CN2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009187538 525925872 /nfs/dbraw/zinc/92/58/72/525925872.db2.gz YZHLEDGTSBGAOD-ZPTLURPKSA-N 0 0 446.550 2.371 50 30 IEEARN COc1cccc(CNC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1 ZINC000009529930 526005226 /nfs/dbraw/zinc/00/52/26/526005226.db2.gz AHEAADBKVPQYCV-ROUUACIJSA-N 0 0 431.539 2.115 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1F)c1cccc([N+](=O)[O-])c1 ZINC000009464942 526268143 /nfs/dbraw/zinc/26/81/43/526268143.db2.gz QUGDXNAJLHVLEE-SFHVURJKSA-N 0 0 430.388 2.321 50 30 IEEARN O=C(CN1CCN(C(=O)c2cccc(-n3cnnn3)c2)CC1)Nc1ccccc1Cl ZINC000012689812 526748975 /nfs/dbraw/zinc/74/89/75/526748975.db2.gz DLNHHOJRZUERJQ-UHFFFAOYSA-N 0 0 425.880 2.362 50 30 IEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)CC1 ZINC000012806926 526749275 /nfs/dbraw/zinc/74/92/75/526749275.db2.gz BUSACSBMXWPDGX-SFHVURJKSA-N 0 0 431.901 2.048 50 30 IEEARN Cc1sc(NC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)c(C#N)c1C ZINC000021588004 526881983 /nfs/dbraw/zinc/88/19/83/526881983.db2.gz XQZTVBZYGREVJS-MRXNPFEDSA-N 0 0 445.522 2.275 50 30 IEEARN O=C(C=C1NCCc2cc3c(cc21)OCO3)c1ccc(=O)n(CCOc2ccccc2)n1 ZINC000013592756 527653076 /nfs/dbraw/zinc/65/30/76/527653076.db2.gz NDPBKFZVOHMJMI-ZHZULCJRSA-N 0 0 431.448 2.421 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1)c1ccc2c(c1)OCO2 ZINC000009486234 527662607 /nfs/dbraw/zinc/66/26/07/527662607.db2.gz XMYMFOZSIAVORK-BSJFBBQISA-N 0 0 430.507 2.326 50 30 IEEARN O=C(C#Cc1ccccc1)N1CCc2c(c(C(=O)N3CCCC3)nn2Cc2ccncc2)C1 ZINC000020706726 527663463 /nfs/dbraw/zinc/66/34/63/527663463.db2.gz QXVDONBPWPABIO-UHFFFAOYSA-N 0 0 439.519 2.499 50 30 IEEARN CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OCCOC)CC1 ZINC000004326557 535604969 /nfs/dbraw/zinc/60/49/69/535604969.db2.gz AWLYQSFQMMAEBO-INIZCTEOSA-N 0 0 426.473 2.206 50 30 IEEARN COc1ccc(-n2c(O)cc(SC(N)=NN=Cc3ccccc3[N+](=O)[O-])c2O)cc1 ZINC000002071372 555734896 /nfs/dbraw/zinc/73/48/96/555734896.db2.gz HQSPBTHWVZAJRU-BTZNOAQDSA-N 0 0 427.442 2.317 50 30 IEEARN COCCNC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc21 ZINC000002247768 555762216 /nfs/dbraw/zinc/76/22/16/555762216.db2.gz XDYNVDKNWDUGTQ-VULFUBBASA-N 0 0 431.500 2.491 50 30 IEEARN CCN1C2=C(C(=O)N(CC(=O)N(C)CC#N)C2)[C@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000034793340 555916859 /nfs/dbraw/zinc/91/68/59/555916859.db2.gz NGKFEYDTCXJMRQ-KRWDZBQOSA-N 0 0 436.299 2.158 50 30 IEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1 ZINC000004761895 556010317 /nfs/dbraw/zinc/01/03/17/556010317.db2.gz VDDZWWJCBWYEOA-CFSSXQINSA-N 0 0 443.496 2.498 50 30 IEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)cc1 ZINC000004763916 556010644 /nfs/dbraw/zinc/01/06/44/556010644.db2.gz DMQUVFSCTFXRJK-LLSQANQASA-N 0 0 429.469 2.195 50 30 IEEARN Cn1c2nc(N=NCc3ccccc3O)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000005356794 556047633 /nfs/dbraw/zinc/04/76/33/556047633.db2.gz LIRYOLRRNLXLCE-KSEXSDGBSA-N 0 0 438.875 2.287 50 30 IEEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12c1cc(Br)ccc1N(C)C2=O ZINC000008748016 556210064 /nfs/dbraw/zinc/21/00/64/556210064.db2.gz NVWWOOLYBSDFJE-HXUWFJFHSA-N 0 0 447.285 2.434 50 30 IEEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)s1 ZINC000008859479 556227972 /nfs/dbraw/zinc/22/79/72/556227972.db2.gz IUOQHBGDSZVISV-GOSISDBHSA-N 0 0 442.541 2.456 50 30 IEEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c1 ZINC000008951785 556235677 /nfs/dbraw/zinc/23/56/77/556235677.db2.gz BXSCJJLPKQAJJD-NRFANRHFSA-N 0 0 437.496 2.391 50 30 IEEARN CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(OC(C)=O)c(I)c2)S1 ZINC000013881067 556326002 /nfs/dbraw/zinc/32/60/02/556326002.db2.gz KKSDLWWNBMJHSI-SDQBBNPISA-N 0 0 430.223 2.323 50 30 IEEARN C[C@@H](NC(=O)c1cccs1)C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000032818164 556393328 /nfs/dbraw/zinc/39/33/28/556393328.db2.gz IDJJGXQZRZRINR-CYBMUJFWSA-N 0 0 425.470 2.335 50 30 IEEARN COc1ccc(CCN2CNC(=NS(=O)(=O)c3ccc(Cl)cc3)NC2)cc1OC ZINC000030874791 556514357 /nfs/dbraw/zinc/51/43/57/556514357.db2.gz ZDZIHJOZVYNZAZ-UHFFFAOYSA-N 0 0 438.937 2.054 50 30 IEEARN COC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)OC[C@@H]1CCC[N@@H+]2CCCC[C@@H]12 ZINC000015307316 556518205 /nfs/dbraw/zinc/51/82/05/556518205.db2.gz JMRBPNZWIRCEAP-HOCLYGCPSA-N 0 0 426.491 2.292 50 30 IEEARN C=CCn1c(=O)/c(=C2/SC(C)=C(C)N2CC)s/c1=C1\SC(=S)N(C)C1=O ZINC000100702242 556651368 /nfs/dbraw/zinc/65/13/68/556651368.db2.gz SVBXELVKEPIHII-IDLVQZBLSA-N 0 0 425.626 2.080 50 30 IEEARN COc1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000011907163 556671887 /nfs/dbraw/zinc/67/18/87/556671887.db2.gz DSHDCRRFFWBCGC-DFBBZETLSA-N 0 0 430.935 2.129 50 30 IEEARN C=CCn1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1 ZINC000003535027 556817326 /nfs/dbraw/zinc/81/73/26/556817326.db2.gz RIRLRFJKQDFCJJ-CQSZACIVSA-N 0 0 426.951 2.180 50 30 IEEARN COc1ccc(OC)c(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(OC)c(OC)c2)c1 ZINC000019644512 556839175 /nfs/dbraw/zinc/83/91/75/556839175.db2.gz AINBMLNTLNCNAX-UUYOSTAYSA-N 0 0 446.485 2.424 50 30 IEEARN CN(C)C(=O)c1ccc2c(c1)nc(CN1CCN(C(=O)c3ccc(C#N)cc3)CC1)n2C ZINC000033121715 556862748 /nfs/dbraw/zinc/86/27/48/556862748.db2.gz ZLRUJDJZJTYMRH-UHFFFAOYSA-N 0 0 430.512 2.105 50 30 IEEARN N#Cc1ccc(S(=O)(=O)N2CCCN(c3nc4cc([N+](=O)[O-])ccc4[nH]3)CC2)cc1 ZINC000097163896 556994137 /nfs/dbraw/zinc/99/41/37/556994137.db2.gz QYKVFWIOZAVPDE-UHFFFAOYSA-N 0 0 426.458 2.244 50 30 IEEARN COC(=O)c1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(F)cc2)cc1 ZINC000046134893 557041582 /nfs/dbraw/zinc/04/15/82/557041582.db2.gz CLGHPSJEAZWBAS-UHFFFAOYSA-N 0 0 428.464 2.142 50 30 IEEARN CCOc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc3c(c2)OCO3)cc1 ZINC000046140699 557042010 /nfs/dbraw/zinc/04/20/10/557042010.db2.gz CVMQMZMZOYWXEX-UHFFFAOYSA-N 0 0 440.500 2.344 50 30 IEEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)cc1OC ZINC000033271367 557049246 /nfs/dbraw/zinc/04/92/46/557049246.db2.gz GPSWOKWXVJKHPZ-MRXNPFEDSA-N 0 0 443.467 2.422 50 30 IEEARN C[C@@H](NC(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)c1ccccc1 ZINC000023297654 557155712 /nfs/dbraw/zinc/15/57/12/557155712.db2.gz BDYJSKFBPSXJTA-CVEARBPZSA-N 0 0 429.498 2.301 50 30 IEEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]3c2cccnc2)cc1OC ZINC000018200554 557249380 /nfs/dbraw/zinc/24/93/80/557249380.db2.gz KSJSTWDXZNPZAX-KUHUBIRLSA-N 0 0 446.463 2.434 50 30 IEEARN COC(=O)c1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1 ZINC000100415982 557260144 /nfs/dbraw/zinc/26/01/44/557260144.db2.gz ODPZLKBUAACTQH-INIZCTEOSA-N 0 0 429.432 2.036 50 30 IEEARN C#CCn1c2c(sc1=NC(=O)CS(=O)(=O)Cc1ccccc1)c(OC)ccc2OC ZINC000101133968 557261720 /nfs/dbraw/zinc/26/17/20/557261720.db2.gz PMXYVNPHQZIXCB-QURGRASLSA-N 0 0 444.534 2.396 50 30 IEEARN CC(C)(C)NC(=O)CCN(/N=C/c1ccccc1O)C1=NS(=O)(=O)c2ccccc21 ZINC000027527421 557263463 /nfs/dbraw/zinc/26/34/63/557263463.db2.gz ZAOGMDQYCJFTLM-HYARGMPZSA-N 0 0 428.514 2.482 50 30 IEEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1 ZINC000101288138 557268356 /nfs/dbraw/zinc/26/83/56/557268356.db2.gz LZATXVLIHHAUMT-HOGKFDNTSA-N 0 0 449.507 2.400 50 30 IEEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1 ZINC000101288132 557268373 /nfs/dbraw/zinc/26/83/73/557268373.db2.gz LZATXVLIHHAUMT-MOBKVPTQSA-N 0 0 449.507 2.400 50 30 IEEARN CCN(CC)c1ccc(N2/C(=N\C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319310 557273140 /nfs/dbraw/zinc/27/31/40/557273140.db2.gz FJYIXYFSMHGQTP-ZNWLFMFGSA-N 0 0 425.576 2.089 50 30 IEEARN N#Cc1ccsc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] ZINC000014015577 557278412 /nfs/dbraw/zinc/27/84/12/557278412.db2.gz GHWCNJPUVWWCLI-UHFFFAOYSA-N 0 0 436.471 2.330 50 30 IEEARN CC(=C1C(=O)c2ccccc2C1=O)N1CCN(CCNC=C2C(=O)CC(C)(C)CC2=O)CC1 ZINC000102437657 557302143 /nfs/dbraw/zinc/30/21/43/557302143.db2.gz IRBLVIKOYLQEOW-UHFFFAOYSA-N 0 0 449.551 2.389 50 30 IEEARN CCOC(=O)C(C(=O)c1ccccc1)=C(N)NC(=N)Nc1nc(C)c2cc(OC)ccc2n1 ZINC000100130418 557331806 /nfs/dbraw/zinc/33/18/06/557331806.db2.gz YMYPMFGCIALMTL-CZIZESTLSA-N 0 0 448.483 2.290 50 30 IEEARN O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000102691371 557364347 /nfs/dbraw/zinc/36/43/47/557364347.db2.gz ZJQUMZQFHQLJBN-SZSNZJKVSA-N 0 0 432.885 2.344 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102706845 557366746 /nfs/dbraw/zinc/36/67/46/557366746.db2.gz OFPOLQKZYPIAOS-LFVOPCPISA-N 0 0 443.452 2.135 50 30 IEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)c1 ZINC000102707253 557367328 /nfs/dbraw/zinc/36/73/28/557367328.db2.gz KNMSHEPRTPTVOO-JBCNATCCSA-N 0 0 437.496 2.234 50 30 IEEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)c(C)n1 ZINC000102737827 557379824 /nfs/dbraw/zinc/37/98/24/557379824.db2.gz SWMZPPRDSQFSDB-MRJHHRETSA-N 0 0 436.512 2.237 50 30 IEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1 ZINC000102738671 557380299 /nfs/dbraw/zinc/38/02/99/557380299.db2.gz VYVSYGUCFFQLNG-WOOAAIBNSA-N 0 0 444.557 2.242 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Cl)c1 ZINC000102739831 557380503 /nfs/dbraw/zinc/38/05/03/557380503.db2.gz WVNJQHOFJVFLTN-WOOAAIBNSA-N 0 0 444.919 2.434 50 30 IEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c1 ZINC000102861839 557402195 /nfs/dbraw/zinc/40/21/95/557402195.db2.gz HADGZAKNKJHDMS-MRJHHRETSA-N 0 0 437.496 2.234 50 30 IEEARN COCCNC(=O)Cn1cc(CN=Nc2ncc(F)c(N3CCCC3)n2)c2ccccc21 ZINC000226095155 557805383 /nfs/dbraw/zinc/80/53/83/557805383.db2.gz XOGKZINXPPLKOW-ZRGSRPPYSA-N 0 0 439.495 2.379 50 30 IEEARN Cc1ccc(CCNC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 ZINC000002686697 562929788 /nfs/dbraw/zinc/92/97/88/562929788.db2.gz IAKYVUNJEWPGIC-RTBURBONSA-N 0 0 429.567 2.457 50 30 IEEARN O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCc2ccccc2C1 ZINC000002686712 562929797 /nfs/dbraw/zinc/92/97/97/562929797.db2.gz JWZOHFRLBBVYHC-RTBURBONSA-N 0 0 427.551 2.375 50 30 IEEARN CC(C)(C)NC(=O)CCN(/N=C/c1ccc([N+](=O)[O-])o1)C1=NS(=O)(=O)c2ccccc21 ZINC000008683275 562961953 /nfs/dbraw/zinc/96/19/53/562961953.db2.gz FMDNNLGPWSMARV-UDWIEESQSA-N 0 0 447.473 2.278 50 30 IEEARN COc1ccc(CN2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009510666 562972738 /nfs/dbraw/zinc/97/27/38/562972738.db2.gz AKMAJOSUUWJUBO-ZSBAHVMLSA-N 0 0 446.550 2.371 50 30 IEEARN COc1cccc(CNC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)c1 ZINC000009860344 562977481 /nfs/dbraw/zinc/97/74/81/562977481.db2.gz XJWSNGCOSLLNPD-ROUUACIJSA-N 0 0 431.539 2.115 50 30 IEEARN Cc1cccc(CCNC(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1 ZINC000009860546 562977635 /nfs/dbraw/zinc/97/76/35/562977635.db2.gz ZEYZMLCTOSPPRN-VQTJNVASSA-N 0 0 443.594 2.386 50 30 IEEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C ZINC000257356902 568731598 /nfs/dbraw/zinc/73/15/98/568731598.db2.gz KYVZRGYRHWSJFB-QIXNLQQVSA-N 0 0 434.504 2.467 50 30 IEEARN C=CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1 ZINC000008738253 568816341 /nfs/dbraw/zinc/81/63/41/568816341.db2.gz IKEYJMJRPCLYTI-UHFFFAOYSA-N 0 0 449.342 2.086 50 30 IEEARN C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccccc1O ZINC000009235147 568818258 /nfs/dbraw/zinc/81/82/58/568818258.db2.gz JNAREAWPQQJFBE-UHFFFAOYSA-N 0 0 445.526 2.215 50 30 IEEARN C=CCN(c1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)cc1)S(C)(=O)=O ZINC000010113400 568819869 /nfs/dbraw/zinc/81/98/69/568819869.db2.gz QQRFUSOJTXLIJO-UHFFFAOYSA-N 0 0 429.542 2.405 50 30 IEEARN C=CCn1c2nc3ccccn3c(=O)c2cc(C(=O)NCCc2ccc(OC)cc2)c1=N ZINC000013776315 568824135 /nfs/dbraw/zinc/82/41/35/568824135.db2.gz OBVTWLLDFGSCHA-UHFFFAOYSA-N 0 0 429.480 2.296 50 30 IEEARN C=CCN(c1ccc(C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)cc1)S(C)(=O)=O ZINC000013896628 568824365 /nfs/dbraw/zinc/82/43/65/568824365.db2.gz FLBMIOISCZALOZ-UHFFFAOYSA-N 0 0 446.481 2.464 50 30 IEEARN C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)cc1 ZINC000014227095 568825596 /nfs/dbraw/zinc/82/55/96/568825596.db2.gz YEOJVEGESZABCR-FQEVSTJZSA-N 0 0 441.509 2.146 50 30 IEEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCc2nc(-c3ccc(OC)cc3)no2)c1 ZINC000016559071 568829942 /nfs/dbraw/zinc/82/99/42/568829942.db2.gz GDKVVOVVFWNVHT-UHFFFAOYSA-N 0 0 427.438 2.014 50 30 IEEARN COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1OC ZINC000006144040 568845805 /nfs/dbraw/zinc/84/58/05/568845805.db2.gz KYHXDUUMARTKQW-IBGZPJMESA-N 0 0 442.468 2.207 50 30 IEEARN C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)N1CCOCC1 ZINC000032579345 568866163 /nfs/dbraw/zinc/86/61/63/568866163.db2.gz OUGXGCRYWBXSSU-UHFFFAOYSA-N 0 0 429.546 2.213 50 30 IEEARN C=CCn1c(SCC(=O)N2CCOCC2)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000032579268 568866193 /nfs/dbraw/zinc/86/61/93/568866193.db2.gz SJGAANDORBJWFC-AWEZNQCLSA-N 0 0 433.509 2.045 50 30 IEEARN COc1cccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)c1 ZINC000009457351 568883412 /nfs/dbraw/zinc/88/34/12/568883412.db2.gz STDGQJIWIRGLTM-IBGZPJMESA-N 0 0 442.424 2.191 50 30 IEEARN C=CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000239046893 568910535 /nfs/dbraw/zinc/91/05/35/568910535.db2.gz FYTVLKXIRDHQFJ-SRYPRDQNSA-N 0 0 432.469 2.202 50 30 IEEARN C[C@@H](CNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1 ZINC000016635244 568926719 /nfs/dbraw/zinc/92/67/19/568926719.db2.gz DZQIYFNRSCBVIO-OALUTQOASA-N 0 0 440.569 2.173 50 30 IEEARN C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)C1=O ZINC000016694646 568938188 /nfs/dbraw/zinc/93/81/88/568938188.db2.gz ZLOYCZBFXYTSHF-IBGZPJMESA-N 0 0 442.526 2.361 50 30 IEEARN C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000170596486 569142122 /nfs/dbraw/zinc/14/21/22/569142122.db2.gz OASLXNHZWNKAPN-KRWDZBQOSA-N 0 0 438.553 2.345 50 30 IEEARN Cc1c(NC(=O)[C@H]2CCC(=O)N2Cc2cccc(C#N)c2)c(=O)n(-c2ccccc2)n1C ZINC000170608128 569144864 /nfs/dbraw/zinc/14/48/64/569144864.db2.gz QFQXGDMXGWAGJG-HXUWFJFHSA-N 0 0 429.480 2.486 50 30 IEEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(C[C@@H]3CCS(=O)(=O)C3)o1)CCC2 ZINC000010029249 569151932 /nfs/dbraw/zinc/15/19/32/569151932.db2.gz SWXDXGIUZOJEAD-JTQLQIEISA-N 0 0 438.556 2.199 50 30 IEEARN Clc1ccccc1CC=CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000252632207 569204882 /nfs/dbraw/zinc/20/48/82/569204882.db2.gz VQNDYQDYUOUASP-XKWSUUECSA-N 0 0 429.912 2.309 50 30 IEEARN CCOC(=O)c1sc(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)c(C(=O)OCC)c1C ZINC000019299333 569317398 /nfs/dbraw/zinc/31/73/98/569317398.db2.gz YEQFWDJXJBPJHR-UHFFFAOYSA-N 0 0 446.485 2.094 50 30 IEEARN COc1cccc([C@H]2[C@H](C(=O)N3CCN(c4ccc(C#N)nc4)CC3)CC(=O)N2C2CC2)c1 ZINC000225746949 569407905 /nfs/dbraw/zinc/40/79/05/569407905.db2.gz XTVFLZQIKQTMKK-VWNXMTODSA-N 0 0 445.523 2.363 50 30 IEEARN CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C#N)cc2)CC1 ZINC000002692883 569417010 /nfs/dbraw/zinc/41/70/10/569417010.db2.gz ZSTKSCDNFZJUBX-UHFFFAOYSA-N 0 0 448.526 2.335 50 30 IEEARN C=CCNC(=O)NC(=O)COC(=O)c1ccccc1OS(=O)(=O)c1cc(C)ccc1C ZINC000003523223 569453297 /nfs/dbraw/zinc/45/32/97/569453297.db2.gz VMZDNZBZMGVHMM-UHFFFAOYSA-N 0 0 446.481 2.240 50 30 IEEARN CC(C)OCCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccncc1 ZINC000059524800 569461767 /nfs/dbraw/zinc/46/17/67/569461767.db2.gz FDOKQVZAJATZRG-UHFFFAOYSA-N 0 0 442.479 2.472 50 30 IEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c1 ZINC000008858550 569479894 /nfs/dbraw/zinc/47/98/94/569479894.db2.gz JTNUEYQYCQSQGC-NRFANRHFSA-N 0 0 437.496 2.391 50 30 IEEARN C=CCNC(=O)NC(=O)CSc1nnc(CN2CCCCC2)n1Cc1ccccc1 ZINC000008881479 569482862 /nfs/dbraw/zinc/48/28/62/569482862.db2.gz ZZZBWBJUTMLVEL-UHFFFAOYSA-N 0 0 428.562 2.416 50 30 IEEARN N#Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccc(NC(=O)[C@H]3CCCO3)cc2)cc1 ZINC000040133131 569490392 /nfs/dbraw/zinc/49/03/92/569490392.db2.gz SWIDDCNZMASHOM-LJQANCHMSA-N 0 0 427.482 2.229 50 30 IEEARN N#CC1(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)CCCC1 ZINC000009112667 569502434 /nfs/dbraw/zinc/50/24/34/569502434.db2.gz GOTSARIWBOGATA-UHFFFAOYSA-N 0 0 429.498 2.004 50 30 IEEARN C=CCN(Cc1cccs1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009218909 569512450 /nfs/dbraw/zinc/51/24/50/569512450.db2.gz XWAATEZWZYXOSW-UHFFFAOYSA-N 0 0 442.584 2.146 50 30 IEEARN C=CCn1c(C)c(C)n2c1nc1c2c(=O)n(CC(=O)c2ccc(Cl)cc2)c(=O)n1C ZINC000009297294 569520547 /nfs/dbraw/zinc/52/05/47/569520547.db2.gz BDRTUJCSGQGNFK-UHFFFAOYSA-N 0 0 425.876 2.489 50 30 IEEARN Cc1ccc(S(=O)(=O)NCCC(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1C ZINC000009351634 569524882 /nfs/dbraw/zinc/52/48/82/569524882.db2.gz VHTBIAFJCQAYRD-MRXNPFEDSA-N 0 0 429.498 2.414 50 30 IEEARN COc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009375030 569527160 /nfs/dbraw/zinc/52/71/60/569527160.db2.gz JTXUFUZEQUDQGB-IBGZPJMESA-N 0 0 442.424 2.191 50 30 IEEARN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000009450621 569536336 /nfs/dbraw/zinc/53/63/36/569536336.db2.gz OHRGGHIRDVXVKE-YPEPJUIGSA-N 0 0 448.497 2.399 50 30 IEEARN CCOC(=O)c1cnc(SCC(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)nc1N ZINC000009467622 569538432 /nfs/dbraw/zinc/53/84/32/569538432.db2.gz GKDUSILDPARATI-UHFFFAOYSA-N 0 0 449.876 2.035 50 30 IEEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1)c1ccc2c(c1)OCO2 ZINC000009486230 569539592 /nfs/dbraw/zinc/53/95/92/569539592.db2.gz XMYMFOZSIAVORK-LFKKDODXSA-N 0 0 430.507 2.326 50 30 IEEARN N#Cc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1 ZINC000009508174 569542251 /nfs/dbraw/zinc/54/22/51/569542251.db2.gz KNQGKYGQSQRZDV-UHFFFAOYSA-N 0 0 439.449 2.425 50 30 IEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@]12c1ccccc1N(C)C2=O ZINC000009557497 569546898 /nfs/dbraw/zinc/54/68/98/569546898.db2.gz QFVSVPWUQBQDEM-DEOSSOPVSA-N 0 0 436.464 2.359 50 30 IEEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 ZINC000009581093 569549125 /nfs/dbraw/zinc/54/91/25/569549125.db2.gz IAKXZFLSAKKFCH-KJODZNIWSA-N 0 0 444.534 2.302 50 30 IEEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 ZINC000009581090 569549127 /nfs/dbraw/zinc/54/91/27/569549127.db2.gz IAKXZFLSAKKFCH-ARAAEYRJSA-N 0 0 444.534 2.302 50 30 IEEARN Cc1cc(C)c(C#N)c(SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1 ZINC000009593163 569550377 /nfs/dbraw/zinc/55/03/77/569550377.db2.gz RBEFOSBCHMSNCI-UHFFFAOYSA-N 0 0 444.582 2.336 50 30 IEEARN N#Cc1cccnc1N1CCC(CNC(=O)C(=O)Nc2cccc(N3CCCC3=O)c2)CC1 ZINC000070897201 569562002 /nfs/dbraw/zinc/56/20/02/569562002.db2.gz SVEZTWSFSOUZCE-UHFFFAOYSA-N 0 0 446.511 2.051 50 30 IEEARN C=CCN(C(=O)CN1CSCC1=O)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000009816208 569569289 /nfs/dbraw/zinc/56/92/89/569569289.db2.gz VINUBWGQDWZMFA-UHFFFAOYSA-N 0 0 437.568 2.266 50 30 IEEARN N#Cc1cccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)c1 ZINC000071328408 569575527 /nfs/dbraw/zinc/57/55/27/569575527.db2.gz XXYHEKXUNYDJFU-UHFFFAOYSA-N 0 0 444.407 2.302 50 30 IEEARN FC(F)(F)c1cccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 ZINC000003079851 569582973 /nfs/dbraw/zinc/58/29/73/569582973.db2.gz WPOUPENEHATHKV-YDZHTSKRSA-N 0 0 437.426 2.010 50 30 IEEARN N#C/C(C(=O)NCc1ccccc1)=c1/s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1 ZINC000006148123 193884636 /nfs/dbraw/zinc/88/46/36/193884636.db2.gz HRBYEMHFMYSHQO-HQTVGPENSA-N 0 0 438.512 2.113 50 30 IEEARN CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OCCOC)C1 ZINC000004327571 132271782 /nfs/dbraw/zinc/27/17/82/132271782.db2.gz ZGOMWXWJPHFVKE-JKSUJKDBSA-N 0 0 426.473 2.206 50 30 IEEARN CC(C)Cc1nc(N2CCN(CC(=O)NC[C@H]3CCCO3)CC2)c(C#N)c2c1CCC2 ZINC000006760698 132278653 /nfs/dbraw/zinc/27/86/53/132278653.db2.gz KODYTEWIPLULQA-GOSISDBHSA-N 0 0 425.577 2.058 50 30 IEEARN CCc1nc(N2CCN(CC(=O)NCc3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000013609806 132351609 /nfs/dbraw/zinc/35/16/09/132351609.db2.gz AZKZANCAGDRHCX-UHFFFAOYSA-N 0 0 437.544 2.398 50 30 IEEARN COc1ccc([C@@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)N2CCOCC2)cc1 ZINC000023107474 518160229 /nfs/dbraw/zinc/16/02/29/518160229.db2.gz KHJHWALXZLGUMT-HXUWFJFHSA-N 0 0 442.903 2.348 50 30 IEEARN C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCN(CCO)CC3)c(C)c2cc1Cl ZINC000020622067 518611276 /nfs/dbraw/zinc/61/12/76/518611276.db2.gz ZQEIGVAWBOBAMX-UHFFFAOYSA-N 0 0 434.920 2.389 50 30 IEEARN C=CCN(C(=O)Cn1c(=O)c2cnc(-c3ccccc3)nc2n(C)c1=O)c1ccccc1 ZINC000065057410 518736079 /nfs/dbraw/zinc/73/60/79/518736079.db2.gz GQFINYDMECOOEE-UHFFFAOYSA-N 0 0 427.464 2.376 50 30 IEEARN C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(OCC)cc3)NC(=O)N2)CC1 ZINC000067287720 518865849 /nfs/dbraw/zinc/86/58/49/518865849.db2.gz FWJKOHWJTUSYMW-OAQYLSRUSA-N 0 0 428.533 2.060 50 30 IEEARN C=CCNC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)CC(C)C)CC1 ZINC000036211646 518927500 /nfs/dbraw/zinc/92/75/00/518927500.db2.gz NMSFTBMQDLPPQB-OAQYLSRUSA-N 0 0 429.517 2.101 50 30 IEEARN C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2ccccc2O1 ZINC000038855810 518941009 /nfs/dbraw/zinc/94/10/09/518941009.db2.gz XOJCHZRXCXKEID-IBGZPJMESA-N 0 0 429.498 2.158 50 30 IEEARN C=CCOC(=O)c1sc2[nH]c(CN(CC(C)C)C[C@H](O)COCC)nc(=O)c2c1C ZINC000036206768 518978846 /nfs/dbraw/zinc/97/88/46/518978846.db2.gz OXURHUPSALOWBI-HNNXBMFYSA-N 0 0 437.562 2.491 50 30 IEEARN C=CCn1c(CN(C[C@H]2CCCO2)C(=O)COC)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031284 519180326 /nfs/dbraw/zinc/18/03/26/519180326.db2.gz QMVJYYBCPLONGZ-HXUWFJFHSA-N 0 0 447.557 2.197 50 30 IEEARN C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000012851187 519181146 /nfs/dbraw/zinc/18/11/46/519181146.db2.gz VFGQETMXPGAPGT-UHFFFAOYSA-N 0 0 432.506 2.244 50 30 IEEARN C=CCn1c(N=NC=C(Br)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000823873 519195740 /nfs/dbraw/zinc/19/57/40/519195740.db2.gz SVRXTEDFYJZKGN-ULCUFOFXSA-N 0 0 429.278 2.443 50 30 IEEARN C=CCn1c(SCC(=O)N(C)Cc2cccs2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000021740239 519199404 /nfs/dbraw/zinc/19/94/04/519199404.db2.gz CTEGMDDOHBIEMG-ZDUSSCGKSA-N 0 0 426.589 2.178 50 30 IEEARN C=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1-c1ccoc1C ZINC000021925207 519221899 /nfs/dbraw/zinc/22/18/99/519221899.db2.gz LXQIBVRAWUHWHZ-UHFFFAOYSA-N 0 0 433.515 2.411 50 30 IEEARN C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1[C@@H](C)NC(=O)c1ccco1 ZINC000009615110 519226877 /nfs/dbraw/zinc/22/68/77/519226877.db2.gz DGFXTHAMFMENGA-SNVBAGLBSA-N 0 0 433.519 2.439 50 30 IEEARN C=CCn1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000012907150 519249954 /nfs/dbraw/zinc/24/99/54/519249954.db2.gz HJOYYGSWSGWLCV-DOTOQJQBSA-N 0 0 432.571 2.478 50 30 IEEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2C#N)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000012775051 519252404 /nfs/dbraw/zinc/25/24/04/519252404.db2.gz WQUMNQMBEQSGCI-DZGCQCFKSA-N 0 0 431.543 2.357 50 30 IEEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C ZINC000254743435 519755097 /nfs/dbraw/zinc/75/50/97/519755097.db2.gz AKUJBENLRBOFTD-UAACKJFZSA-N 0 0 434.504 2.467 50 30 IEEARN CCNC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1 ZINC000012895543 519899397 /nfs/dbraw/zinc/89/93/97/519899397.db2.gz CZYRJVLSJLSSEB-UHFFFAOYSA-N 0 0 440.525 2.347 50 30 IEEARN CCOC(=O)C(=NNc1cc(C(F)(F)F)ccc1Cl)N[C@H]1CCS(=O)(=O)C1 ZINC000009090381 520398473 /nfs/dbraw/zinc/39/84/73/520398473.db2.gz CMGZELOIYCTAOK-JTQLQIEISA-N 0 0 427.832 2.424 50 30 IEEARN CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1 ZINC000253953098 520612796 /nfs/dbraw/zinc/61/27/96/520612796.db2.gz XSFJVAJPIHIPKU-UZDQSNPGSA-N 0 0 434.504 2.275 50 30 IEEARN CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCN(C)CC4)o3)cc2)CC1 ZINC000012421252 521030276 /nfs/dbraw/zinc/03/02/76/521030276.db2.gz YWYYSWOEQALBOJ-UHFFFAOYSA-N 0 0 429.546 2.386 50 30 IEEARN CCOc1ccccc1N1CCN(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000058448434 521516788 /nfs/dbraw/zinc/51/67/88/521516788.db2.gz VVPRNUBLKGEKHW-UHFFFAOYSA-N 0 0 446.573 2.054 50 30 IEEARN CCN1C2=C(C(=O)N(CC(=O)N(C)CC#N)C2)[C@@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000034793342 521541192 /nfs/dbraw/zinc/54/11/92/521541192.db2.gz NGKFEYDTCXJMRQ-QGZVFWFLSA-N 0 0 436.299 2.158 50 30 IEEARN COc1cc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C)CO)ccc3C2=O)cc(OC)c1OC ZINC000012901207 521968368 /nfs/dbraw/zinc/96/83/68/521968368.db2.gz JBNWJKQQRJXENN-CZVDMKNNSA-N 0 0 443.452 2.204 50 30 biogenic IEEARN CN(C)S(=O)(=O)c1ccc(CON=C(N)c2ccc(OCc3cccnc3)cc2)o1 ZINC000058439383 521979304 /nfs/dbraw/zinc/97/93/04/521979304.db2.gz WWWUBWJSPRJNEL-UHFFFAOYSA-N 0 0 430.486 2.341 50 30 IEEARN COc1cc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)cc(OC)c1OC ZINC000012661942 521986959 /nfs/dbraw/zinc/98/69/59/521986959.db2.gz XBTXZQPQZJVJMF-ZDZUNBPVSA-N 0 0 448.479 2.323 50 30 biogenic IEEARN CN(CC(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000049574699 522439032 /nfs/dbraw/zinc/43/90/32/522439032.db2.gz XJSRJQFOXRPEQU-FQEVSTJZSA-N 0 0 446.960 2.370 50 30 IEEARN CN(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)S(=O)(=O)Cc1ccccc1C#N ZINC000012523444 523009878 /nfs/dbraw/zinc/00/98/78/523009878.db2.gz YMBGYVLZBIQJFX-UHFFFAOYSA-N 0 0 429.502 2.008 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1F ZINC000102752494 523373261 /nfs/dbraw/zinc/37/32/61/523373261.db2.gz MVQYKWSTWXZAFC-LFVOPCPISA-N 0 0 430.432 2.181 50 30 IEEARN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)cc1 ZINC000012558767 523450583 /nfs/dbraw/zinc/45/05/83/523450583.db2.gz LDUAWRDQWRJJQC-BUVRLJJBSA-N 0 0 432.484 2.131 50 30 IEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1 ZINC000017751762 523970634 /nfs/dbraw/zinc/97/06/34/523970634.db2.gz DMQUVFSCTFXRJK-OEPMTFCVSA-N 0 0 429.469 2.195 50 30 IEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1 ZINC000004788281 523970689 /nfs/dbraw/zinc/97/06/89/523970689.db2.gz ZMAOUEHDBVEGOX-VIZZQPHQSA-N 0 0 443.496 2.498 50 30 IEEARN COc1ccc(CNC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1 ZINC000002688583 524067063 /nfs/dbraw/zinc/06/70/63/524067063.db2.gz LWQFUZHWEAAJQT-QZTJIDSGSA-N 0 0 431.539 2.115 50 30 IEEARN Cc1cc(C)c(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)cc1C ZINC000013149412 524313059 /nfs/dbraw/zinc/31/30/59/524313059.db2.gz PFMVEAOPOISSIW-ODMPFRHRSA-N 0 0 442.537 2.157 50 30 IEEARN COc1ccc(NC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c(OC)c1 ZINC000020618087 524631760 /nfs/dbraw/zinc/63/17/60/524631760.db2.gz AFGJIWNPBVDDEM-WMZOPIPTSA-N 0 0 447.538 2.446 50 30 IEEARN COc1ccccc1[C@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)=C(O)C(=O)N1CCOCCO ZINC000009455931 524803386 /nfs/dbraw/zinc/80/33/86/524803386.db2.gz NQVWTWNZPLSCDW-IBGZPJMESA-N 0 0 442.424 2.191 50 30 IEEARN COc1ccc(S(=O)(=O)N=C(N)N2CCN(c3cccc(C)c3C)CC2)cc1OC ZINC000020857313 524996364 /nfs/dbraw/zinc/99/63/64/524996364.db2.gz KVPKBYXUKCNSKI-UHFFFAOYSA-N 0 0 432.546 2.146 50 30 IEEARN Cc1[nH]c(C)c(S(=O)(=O)NCCC(=O)Nc2cccc(C#N)c2)c1C(=O)N1CCCC1 ZINC000032996399 525412327 /nfs/dbraw/zinc/41/23/27/525412327.db2.gz AOXMOOBCTMOXRT-UHFFFAOYSA-N 0 0 443.529 2.046 50 30 IEEARN Cc1ccc(S(N)(=O)=O)c(C(=O)OCC(=O)N(CCC#N)c2cccc(Cl)c2)c1 ZINC000089611968 525641311 /nfs/dbraw/zinc/64/13/11/525641311.db2.gz IRGNWQLLTHCINN-UHFFFAOYSA-N 0 0 435.889 2.400 50 30 IEEARN COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CCN(C)CC4)ccc3C2=O)c1OC ZINC000020533572 525768047 /nfs/dbraw/zinc/76/80/47/525768047.db2.gz ORHBMYCMYCZPJW-BKUYFWCQSA-N 0 0 438.480 2.473 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 ZINC000009425234 526267627 /nfs/dbraw/zinc/26/76/27/526267627.db2.gz HPLGLOSRHIOYMA-SFHVURJKSA-N 0 0 430.388 2.321 50 30 IEEARN Cc1csc(CC(=O)N2CCN(CC(=O)Nc3sc4c(c3C#N)CCC4)CC2)n1 ZINC000035269225 526331715 /nfs/dbraw/zinc/33/17/15/526331715.db2.gz STLPZWACANYWSM-UHFFFAOYSA-N 0 0 429.571 2.199 50 30 IEEARN N#CCSc1ccccc1NC(=O)COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000084466372 526478675 /nfs/dbraw/zinc/47/86/75/526478675.db2.gz CGIDLHVDACNQOS-GASCZTMLSA-N 0 0 427.482 2.125 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1 ZINC000013689955 526484990 /nfs/dbraw/zinc/48/49/90/526484990.db2.gz OMRXWXKOQHUXRR-LJQANCHMSA-N 0 0 428.464 2.076 50 30 IEEARN N#Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)cc1 ZINC000021113532 526648829 /nfs/dbraw/zinc/64/88/29/526648829.db2.gz GQJIARDYVJDWQX-UHFFFAOYSA-N 0 0 436.493 2.439 50 30 IEEARN N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(Cl)c1 ZINC000012885923 526672066 /nfs/dbraw/zinc/67/20/66/526672066.db2.gz TXLPUXBQSWEMAD-UHFFFAOYSA-N 0 0 437.880 2.263 50 30 IEEARN N#Cc1cccc(Oc2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c1Cl ZINC000012340434 526729071 /nfs/dbraw/zinc/72/90/71/526729071.db2.gz HPQMHJNDLYWXFD-ZDUSSCGKSA-N 0 0 426.903 2.469 50 30 IEEARN N#Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000018224283 526744751 /nfs/dbraw/zinc/74/47/51/526744751.db2.gz MEMLOCJPCIMOAK-UHFFFAOYSA-N 0 0 439.537 2.349 50 30 IEEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)c(C)n1 ZINC000013692782 527223337 /nfs/dbraw/zinc/22/33/37/527223337.db2.gz NDOIYTICOTWBKZ-HXUWFJFHSA-N 0 0 440.475 2.143 50 30 IEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1 ZINC000012323995 527607555 /nfs/dbraw/zinc/60/75/55/527607555.db2.gz YTODGMHFQPTCQR-FQEVSTJZSA-N 0 0 442.491 2.087 50 30 IEEARN Cc1ccc(S(=O)(=O)N/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 ZINC000001409485 555694071 /nfs/dbraw/zinc/69/40/71/555694071.db2.gz RFYOLCSIDWNRAA-OEAKJJBVSA-N 0 0 440.525 2.121 50 30 IEEARN C=C[C@](C)(CO)N1CCO[C@H](CN(CCOC)C(=O)c2cccc(C(F)(F)F)c2)C1 ZINC000034691568 555804702 /nfs/dbraw/zinc/80/47/02/555804702.db2.gz QDAZPQLCVQVLPE-UYAOXDASSA-N 0 0 430.467 2.432 50 30 IEEARN C=CCNC(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(COC)n32)C[C@@H]1C ZINC000034707626 555822164 /nfs/dbraw/zinc/82/21/64/555822164.db2.gz WKJHAKNWIMBWOJ-ZDUSSCGKSA-N 0 0 429.912 2.483 50 30 IEEARN Cc1ccc(Cn2c(NN=Cc3cccc([N+](=O)[O-])c3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005356561 556047628 /nfs/dbraw/zinc/04/76/28/556047628.db2.gz LMJFYFFESMORBS-SSDVNMTOSA-N 0 0 433.428 2.134 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1)c1ccc(F)cc1 ZINC000008740870 556206665 /nfs/dbraw/zinc/20/66/65/556206665.db2.gz ZQGMLLVMRUONCE-YDJIHCHBSA-N 0 0 425.460 2.365 50 30 IEEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12c1cc(Br)ccc1N(C)C2=O ZINC000008748013 556210103 /nfs/dbraw/zinc/21/01/03/556210103.db2.gz NVWWOOLYBSDFJE-FQEVSTJZSA-N 0 0 447.285 2.434 50 30 IEEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCN(CC(=O)NC(C)(C)C)CC3)sc2C1 ZINC000032539327 556215336 /nfs/dbraw/zinc/21/53/36/556215336.db2.gz UKSIYZRFTPJOBJ-OAHLLOKOSA-N 0 0 431.606 2.215 50 30 IEEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)s1 ZINC000008836077 556225810 /nfs/dbraw/zinc/22/58/10/556225810.db2.gz TWBNJJZRJULOOC-SFHVURJKSA-N 0 0 442.541 2.456 50 30 IEEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000032777555 556330532 /nfs/dbraw/zinc/33/05/32/556330532.db2.gz PGQCILDROCGEKO-NSHDSACASA-N 0 0 428.486 2.375 50 30 IEEARN Cc1cc2ncc(C#N)c(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)n2n1 ZINC000032809937 556394931 /nfs/dbraw/zinc/39/49/31/556394931.db2.gz VSDRVVUXZLCXNH-UHFFFAOYSA-N 0 0 430.515 2.010 50 30 IEEARN CN(CCC#N)S(=O)(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000027967390 556436307 /nfs/dbraw/zinc/43/63/07/556436307.db2.gz RGZFAHOVHXTNHH-UHFFFAOYSA-N 0 0 425.864 2.356 50 30 IEEARN COc1ccc(CCN2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000013635493 556540794 /nfs/dbraw/zinc/54/07/94/556540794.db2.gz KUGUJRMVDRFOKL-BSJFBBQISA-N 0 0 440.587 2.389 50 30 IEEARN C=CCn1c(SCC(=O)NC2(C#N)CCCCCC2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000032906999 556560340 /nfs/dbraw/zinc/56/03/40/556560340.db2.gz RIVSZYRJOSOOMI-HNNXBMFYSA-N 0 0 437.591 2.191 50 30 IEEARN COc1ccc(CCN2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000100555190 556619264 /nfs/dbraw/zinc/61/92/64/556619264.db2.gz KUGUJRMVDRFOKL-RIFXBLHOSA-N 0 0 440.587 2.389 50 30 IEEARN COCCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccccc1 ZINC000017251522 556674204 /nfs/dbraw/zinc/67/42/04/556674204.db2.gz CEMKKXYPSZJDSX-IBGZPJMESA-N 0 0 444.509 2.162 50 30 IEEARN COc1cccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)c1OC ZINC000018249724 556688129 /nfs/dbraw/zinc/68/81/29/556688129.db2.gz DRWPXSOHPPXNTA-MRXNPFEDSA-N 0 0 431.448 2.266 50 30 IEEARN N#Cc1nccnc1N1CCC(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000206606237 556799624 /nfs/dbraw/zinc/79/96/24/556799624.db2.gz VTDVIHJQCRMZNT-UHFFFAOYSA-N 0 0 441.435 2.442 50 30 IEEARN CC(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1 ZINC000206606360 556799775 /nfs/dbraw/zinc/79/97/75/556799775.db2.gz VOGSFONIROKRBF-UHFFFAOYSA-N 0 0 442.545 2.138 50 30 IEEARN C[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)c1ccc(NC(=O)C2CC2)cc1 ZINC000023103108 557001251 /nfs/dbraw/zinc/00/12/51/557001251.db2.gz AXEWDRDBIXTPNT-HNNXBMFYSA-N 0 0 440.525 2.405 50 30 IEEARN C=CCn1c(=O)c(=O)n(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc21 ZINC000033272454 557050028 /nfs/dbraw/zinc/05/00/28/557050028.db2.gz JISZRDFPZJTVRI-UHFFFAOYSA-N 0 0 436.487 2.227 50 30 IEEARN Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1ccc2c(n1)n(C)c(=O)n(C)c2=O ZINC000048341715 557071070 /nfs/dbraw/zinc/07/10/70/557071070.db2.gz UXJLBTXTTQLGQZ-UHFFFAOYSA-N 0 0 442.435 2.252 50 30 IEEARN N#CCn1c(CN2CCN(c3oc(-c4ccco4)nc3C#N)CC2)nc2ccccc2c1=O ZINC000023186712 557071879 /nfs/dbraw/zinc/07/18/79/557071879.db2.gz BUFQOBBBVMBBQI-UHFFFAOYSA-N 0 0 441.451 2.362 50 30 IEEARN COc1ccc(/C=C/C(=O)N[C@H](C(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)C(C)C)cc1 ZINC000006778765 557129438 /nfs/dbraw/zinc/12/94/38/557129438.db2.gz CIBCZTRDGKBJCF-LQUGGUCVSA-N 0 0 427.501 2.201 50 30 IEEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@]23c2ccccc2N(C)C3=O)cc1 ZINC000024147374 557138905 /nfs/dbraw/zinc/13/89/05/557138905.db2.gz QIZDHIJZMXIWPK-VWLOTQADSA-N 0 0 449.507 2.356 50 30 IEEARN C[C@H](OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)N[C@@H](C)c1ccccc1 ZINC000023297657 557155668 /nfs/dbraw/zinc/15/56/68/557155668.db2.gz BDYJSKFBPSXJTA-HOTGVXAUSA-N 0 0 429.498 2.301 50 30 IEEARN C[C@@H](OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)N[C@@H](C)c1ccccc1 ZINC000023297651 557155779 /nfs/dbraw/zinc/15/57/79/557155779.db2.gz BDYJSKFBPSXJTA-JKSUJKDBSA-N 0 0 429.498 2.301 50 30 IEEARN CCn1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)c1=O ZINC000024874841 557173187 /nfs/dbraw/zinc/17/31/87/557173187.db2.gz IWUXHHVCPAYIOS-UHFFFAOYSA-N 0 0 426.860 2.474 50 30 IEEARN C=CCn1c2ccc(C(=O)OC)cc2s/c1=N\C(=O)CN1C(=O)c2ccccc2C1=O ZINC000100874219 557196783 /nfs/dbraw/zinc/19/67/83/557196783.db2.gz LUUJTQSEVCIMHY-FCQUAONHSA-N 0 0 435.461 2.399 50 30 IEEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2cnn(-c3ccccc3)c2)CC1 ZINC000011581868 557205147 /nfs/dbraw/zinc/20/51/47/557205147.db2.gz YGBWKUQKKYFOHH-UHFFFAOYSA-N 0 0 449.536 2.461 50 30 IEEARN CC(C)(C)OC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O ZINC000100012293 557237250 /nfs/dbraw/zinc/23/72/50/557237250.db2.gz FWRRURPRGINXSY-HNNXBMFYSA-N 0 0 434.445 2.011 50 30 IEEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCCN2CCCC2=O)C[C@H]1C ZINC000604404275 557246951 /nfs/dbraw/zinc/24/69/51/557246951.db2.gz AWTBFKCVPLJOGH-IPQOISQHSA-N 0 0 448.903 2.376 50 30 biogenic IEEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]3c2cccnc2)cc1OC ZINC000018200550 557249062 /nfs/dbraw/zinc/24/90/62/557249062.db2.gz KSJSTWDXZNPZAX-IFXJQAMLSA-N 0 0 446.463 2.434 50 30 IEEARN COc1cc([C@@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc(OC)c1OC ZINC000018201251 557249613 /nfs/dbraw/zinc/24/96/13/557249613.db2.gz BZEXVRMMAYVQSX-OAHLLOKOSA-N 0 0 433.420 2.254 50 30 IEEARN C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O ZINC000002838448 557313011 /nfs/dbraw/zinc/31/30/11/557313011.db2.gz NWIVGCZUVDGTOY-UHFFFAOYSA-N 0 0 447.513 2.024 50 30 IEEARN CN(C)/C=N/c1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F ZINC000102203304 557321400 /nfs/dbraw/zinc/32/14/00/557321400.db2.gz GKWAQSJPMOCJHR-DJKKODMXSA-N 0 0 442.232 2.299 50 30 IEEARN N#Cc1ccc(OCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(Cl)c1 ZINC000014253483 557330123 /nfs/dbraw/zinc/33/01/23/557330123.db2.gz JMLPWIBLKICHKN-FQEVSTJZSA-N 0 0 441.871 2.101 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000102483068 557330584 /nfs/dbraw/zinc/33/05/84/557330584.db2.gz BPHSBXKFVTWSRF-LFVOPCPISA-N 0 0 427.888 2.489 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000102550454 557358064 /nfs/dbraw/zinc/35/80/64/557358064.db2.gz KSSLBOCODHHZDI-GHNGSUTGSA-N 0 0 430.388 2.165 50 30 IEEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1 ZINC000102691580 557364254 /nfs/dbraw/zinc/36/42/54/557364254.db2.gz QNVCIOGWBCBELW-JBCNATCCSA-N 0 0 437.496 2.234 50 30 IEEARN O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000102709593 557367616 /nfs/dbraw/zinc/36/76/16/557367616.db2.gz ULXRTPPRKWAGNZ-SZSNZJKVSA-N 0 0 432.885 2.344 50 30 IEEARN O=C(Cc1cccs1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000102714444 557374756 /nfs/dbraw/zinc/37/47/56/557374756.db2.gz OYWBCXJSNRFLAO-KRCADRSESA-N 0 0 436.536 2.321 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000102736497 557375701 /nfs/dbraw/zinc/37/57/01/557375701.db2.gz UWCFIGCVNQJRRU-WOOAAIBNSA-N 0 0 444.919 2.434 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1C ZINC000102857631 557399143 /nfs/dbraw/zinc/39/91/43/557399143.db2.gz NDJKSXUAQBCRIF-JBCNATCCSA-N 0 0 437.496 2.153 50 30 IEEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)s1 ZINC000102863173 557403175 /nfs/dbraw/zinc/40/31/75/557403175.db2.gz WVCCTONVCHQCGG-GHNGSUTGSA-N 0 0 442.541 2.299 50 30 IEEARN COCCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccccc1 ZINC000102893861 557405812 /nfs/dbraw/zinc/40/58/12/557405812.db2.gz HJVPSICUSZKHHW-WOOAAIBNSA-N 0 0 444.509 2.005 50 30 IEEARN COc1cccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)c1 ZINC000102891374 557405873 /nfs/dbraw/zinc/40/58/73/557405873.db2.gz WTNSIKILKBJQKG-LFVOPCPISA-N 0 0 442.424 2.034 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1)c1ccncc1 ZINC000102882608 557408501 /nfs/dbraw/zinc/40/85/01/557408501.db2.gz ZWTSGWGUBRXJQX-NHFXJNLRSA-N 0 0 425.460 2.365 50 30 IEEARN COc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102886015 557409418 /nfs/dbraw/zinc/40/94/18/557409418.db2.gz BQDMFRTUBXPGJS-WOOAAIBNSA-N 0 0 442.424 2.034 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c(C)c1 ZINC000102898997 557411463 /nfs/dbraw/zinc/41/14/63/557411463.db2.gz BRLFIYYZQUXWEU-JBCNATCCSA-N 0 0 437.496 2.153 50 30 IEEARN C=CCOC(=O)[C@@H]1[C@H](c2ccc(O)c(OCC)c2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000103472772 557437686 /nfs/dbraw/zinc/43/76/86/557437686.db2.gz CVDHRWKLIYGYRO-UGTOYMOASA-N 0 0 432.469 2.289 50 30 IEEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NCc1cccnc1 ZINC000012421141 557837742 /nfs/dbraw/zinc/83/77/42/557837742.db2.gz GXTZABOCCZUDQO-UHFFFAOYSA-N 0 0 425.470 2.241 50 30 IEEARN COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N[C@@](C)(C#N)CN(C)C ZINC000239636996 557844776 /nfs/dbraw/zinc/84/47/76/557844776.db2.gz BIDZULMWDPJFJH-QFIPXVFZSA-N 0 0 442.541 2.020 50 30 IEEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c1 ZINC000006507141 562946986 /nfs/dbraw/zinc/94/69/86/562946986.db2.gz XNWSRKMHOFTJDY-NRFANRHFSA-N 0 0 437.496 2.391 50 30 IEEARN O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCc2ccccc2C1 ZINC000006529761 562947038 /nfs/dbraw/zinc/94/70/38/562947038.db2.gz JWZOHFRLBBVYHC-OALUTQOASA-N 0 0 427.551 2.375 50 30 IEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c1 ZINC000008666056 562960449 /nfs/dbraw/zinc/96/04/49/562960449.db2.gz YBMABPQXZVNTTH-OAQYLSRUSA-N 0 0 437.496 2.391 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)[C@@H]1CCCO1 ZINC000008994940 562966495 /nfs/dbraw/zinc/96/64/95/562966495.db2.gz ZQQMDVTXFHNMRT-PIHVTJDLSA-N 0 0 445.360 2.230 50 30 IEEARN COc1cccc(CNC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)c1 ZINC000009860345 562977493 /nfs/dbraw/zinc/97/74/93/562977493.db2.gz XJWSNGCOSLLNPD-QZTJIDSGSA-N 0 0 431.539 2.115 50 30 IEEARN O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NCCc1ccccc1 ZINC000009860465 562977556 /nfs/dbraw/zinc/97/75/56/562977556.db2.gz CRHIZOMSEPBTPR-MOPGFXCFSA-N 0 0 429.567 2.078 50 30 IEEARN O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NCCc1ccccc1 ZINC000009860466 562977579 /nfs/dbraw/zinc/97/75/79/562977579.db2.gz CRHIZOMSEPBTPR-OALUTQOASA-N 0 0 429.567 2.078 50 30 IEEARN Cc1cccc(CCNC(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1 ZINC000009860543 562977646 /nfs/dbraw/zinc/97/76/46/562977646.db2.gz ZEYZMLCTOSPPRN-UXHICEINSA-N 0 0 443.594 2.386 50 30 IEEARN COC(=O)C1=Nc2nnnn2[C@H](c2ccc(OC)c(OC)c2)C1C(=O)c1ccc(C)cc1 ZINC000013123642 562984725 /nfs/dbraw/zinc/98/47/25/562984725.db2.gz VVUNQAVMCQPTOU-LJQANCHMSA-N 0 0 435.440 2.324 50 30 IEEARN COC(=O)C1=Nc2nnnn2[C@@H](c2ccc(OC)c(OC)c2)C1C(=O)c1ccc(C)cc1 ZINC000013123643 562984743 /nfs/dbraw/zinc/98/47/43/562984743.db2.gz VVUNQAVMCQPTOU-IBGZPJMESA-N 0 0 435.440 2.324 50 30 IEEARN CCOc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC(N)=O ZINC000001105168 568660625 /nfs/dbraw/zinc/66/06/25/568660625.db2.gz XFPQVLQXRCEUPI-YSURURNPSA-N 0 0 426.498 2.482 50 30 IEEARN CC(=O)N=C1C=CC(=NC(=O)C2C=CC(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)=CC2)C=C1 ZINC000334157966 568750933 /nfs/dbraw/zinc/75/09/33/568750933.db2.gz CRYKXYVHFBLJHI-GOSISDBHSA-O 0 0 437.519 2.111 50 30 IEEARN CC(=O)Nc1ccc(NC(=O)C2C=CC(=NC(=O)N[C@H]3CCS(=O)(=O)C3)C=C2)cc1 ZINC000334158936 568751049 /nfs/dbraw/zinc/75/10/49/568751049.db2.gz DVNFDLWHFMLLQD-SFHVURJKSA-N 0 0 430.486 2.290 50 30 IEEARN C=CCOC(=O)C1C(C)=Nc2nc(SCC(=O)OC)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009427090 568818878 /nfs/dbraw/zinc/81/88/78/568818878.db2.gz GJDKXIJEUZKTKX-MRXNPFEDSA-N 0 0 445.457 2.470 50 30 IEEARN C=CCN1C[C@@H](C(=O)N2CCC(Cc3ccc(OC)cc3)(C(=O)OCC)CC2)CC1=O ZINC000011839749 568820868 /nfs/dbraw/zinc/82/08/68/568820868.db2.gz JUMILDKOTLPYHJ-IBGZPJMESA-N 0 0 428.529 2.444 50 30 IEEARN C#Cc1cccc(C(=O)N2CCc3c(C(=O)NCCC(C)C)c(OC)cc(=O)n3CC2)c1 ZINC000012035749 568821484 /nfs/dbraw/zinc/82/14/84/568821484.db2.gz XRXNRCWHZDBNKV-UHFFFAOYSA-N 0 0 435.524 2.313 50 30 IEEARN C=CCN1C(=O)CN(c2ccc(S(=O)(=O)N(C)C)cc2OCc2ccccc2)C1=O ZINC000013736283 568824073 /nfs/dbraw/zinc/82/40/73/568824073.db2.gz FTQMJFHLNSITIC-UHFFFAOYSA-N 0 0 429.498 2.471 50 30 IEEARN C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)cc1 ZINC000014227092 568825600 /nfs/dbraw/zinc/82/56/00/568825600.db2.gz YEOJVEGESZABCR-HXUWFJFHSA-N 0 0 441.509 2.146 50 30 IEEARN OCC[C@H]1O[C@@]12[C@@]1(CCCO1)[C@@]1(CCCO1)[C@@]1(CCCO1)[C@]1(CCCO1)[C@@]21CCCO1 ZINC000101142627 568843695 /nfs/dbraw/zinc/84/36/95/568843695.db2.gz UAGXVAUAGVNGFH-AAALWKFZSA-N 0 0 436.545 2.266 50 30 IEEARN C=CCN1C(=O)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)CCO5)CC3)cc2C1=O ZINC000024301795 568860662 /nfs/dbraw/zinc/86/06/62/568860662.db2.gz DZSSSZNBFUJSIT-UHFFFAOYSA-N 0 0 431.492 2.362 50 30 IEEARN C=CCn1c(SCC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)nnc1-c1ccoc1C ZINC000029356266 568865124 /nfs/dbraw/zinc/86/51/24/568865124.db2.gz HEUVWUVESNGRNT-QGZVFWFLSA-N 0 0 439.497 2.404 50 30 IEEARN COc1ccc(C=CC(=O)N[C@H](C)C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)cc1 ZINC000009244949 568879513 /nfs/dbraw/zinc/87/95/13/568879513.db2.gz UZQXPMJVDQXMCK-GIYGXLGSSA-N 0 0 427.482 2.398 50 30 IEEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)c1C#N ZINC000035343701 568880488 /nfs/dbraw/zinc/88/04/88/568880488.db2.gz BZPVZDVNLLTICW-KRWDZBQOSA-N 0 0 448.527 2.463 50 30 IEEARN COCCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@@H]12 ZINC000169681809 568992601 /nfs/dbraw/zinc/99/26/01/568992601.db2.gz JYTRELRCKFLHPT-REWPJTCUSA-N 0 0 449.511 2.487 50 30 IEEARN C=CCNC(=O)N1CCN([C@H](C(=O)NCCc2ccc(OC)cc2)C2CCCC2)CC1 ZINC000036310636 568996688 /nfs/dbraw/zinc/99/66/88/568996688.db2.gz MPESIBVRECKKQL-QFIPXVFZSA-N 0 0 428.577 2.426 50 30 IEEARN C=CCNc1nc(C(=O)OCC(=O)N([C@@H]2CCS(=O)(=O)C2)C2CCCCC2)cs1 ZINC000009882841 569149777 /nfs/dbraw/zinc/14/97/77/569149777.db2.gz MFPWWZQCHJYMQL-OAHLLOKOSA-N 0 0 441.575 2.246 50 30 IEEARN COC(=O)c1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1 ZINC000013577349 569155880 /nfs/dbraw/zinc/15/58/80/569155880.db2.gz NIMNZWHWIXQZRT-INIZCTEOSA-N 0 0 447.476 2.495 50 30 IEEARN Cc1cc(C)c(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)cc1C ZINC000016700328 569159864 /nfs/dbraw/zinc/15/98/64/569159864.db2.gz PFMVEAOPOISSIW-ULRLVEHFSA-N 0 0 442.537 2.157 50 30 IEEARN CN(C)c1ccc(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C)CC2)cc1 ZINC000252630523 569204037 /nfs/dbraw/zinc/20/40/37/569204037.db2.gz VBJPZHQSZMIYPU-UHFFFAOYSA-N 0 0 446.533 2.043 50 30 IEEARN Cc1cccn2c1nc1c(cc(C#N)c(=NC(=O)c3ccncc3)n1C[C@H]1CCCO1)c2=O ZINC000252666806 569209679 /nfs/dbraw/zinc/20/96/79/569209679.db2.gz CIMGORAANATHHE-GOSISDBHSA-N 0 0 440.463 2.144 50 30 IEEARN Cc1cccn2c1nc1c(cc(C#N)c(=NC(=O)c3ccncc3)n1C[C@@H]1CCCO1)c2=O ZINC000252666807 569209695 /nfs/dbraw/zinc/20/96/95/569209695.db2.gz CIMGORAANATHHE-SFHVURJKSA-N 0 0 440.463 2.144 50 30 IEEARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=NC(=O)c1cccnc1 ZINC000252668764 569209842 /nfs/dbraw/zinc/20/98/42/569209842.db2.gz FMVQGPDWPUDQMB-UHFFFAOYSA-N 0 0 428.452 2.084 50 30 IEEARN CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccncc1 ZINC000252673066 569210155 /nfs/dbraw/zinc/21/01/55/569210155.db2.gz QVYDLCRQAUPQHN-UHFFFAOYSA-N 0 0 442.479 2.392 50 30 IEEARN C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CC#N)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253502304 569283512 /nfs/dbraw/zinc/28/35/12/569283512.db2.gz YTBSWTZLBNCNMW-IUZOZJAFSA-N 0 0 442.556 2.294 50 30 IEEARN C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CC#N)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253502295 569283531 /nfs/dbraw/zinc/28/35/31/569283531.db2.gz YTBSWTZLBNCNMW-IUOOOXDFSA-N 0 0 442.556 2.294 50 30 IEEARN CC1(C)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1 ZINC000253502291 569283566 /nfs/dbraw/zinc/28/35/66/569283566.db2.gz YNDXUCZADRHECN-XPXAUWAFSA-N 0 0 434.504 2.419 50 30 IEEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1)c1ccccc1 ZINC000253531987 569283894 /nfs/dbraw/zinc/28/38/94/569283894.db2.gz BRLFCDWNQGNSOT-KRWDZBQOSA-N 0 0 448.483 2.112 50 30 IEEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OCC)c(OC)c1 ZINC000012080318 569303712 /nfs/dbraw/zinc/30/37/12/569303712.db2.gz GTPQQCMIGHOVKJ-SFHVURJKSA-N 0 0 441.484 2.052 50 30 IEEARN CCCC1(CCC)NC(=O)N(CC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)C1=O ZINC000013098914 569309725 /nfs/dbraw/zinc/30/97/25/569309725.db2.gz LHYNJYQWIUQVNK-UHFFFAOYSA-N 0 0 425.533 2.093 50 30 IEEARN N#Cc1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)sc2c1CCCC2 ZINC000013108941 569310266 /nfs/dbraw/zinc/31/02/66/569310266.db2.gz KIOXOKUPQDBKEQ-ZIAGYGMSSA-N 0 0 429.498 2.155 50 30 IEEARN N#Cc1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)sc2c1CCCCC2 ZINC000013134226 569311357 /nfs/dbraw/zinc/31/13/57/569311357.db2.gz NUCGURZPRZYDBF-HUUCEWRRSA-N 0 0 441.509 2.322 50 30 IEEARN COc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020219562 569356853 /nfs/dbraw/zinc/35/68/53/569356853.db2.gz NMRODQFYORODGO-NRFANRHFSA-N 0 0 437.496 2.391 50 30 IEEARN COc1ccccc1[C@H]1C(C(=O)c2ccncc2)=C(O)C(=O)N1CCCN1CCOCC1 ZINC000020358383 569361825 /nfs/dbraw/zinc/36/18/25/569361825.db2.gz IOBJOYZXXGVBML-NRFANRHFSA-N 0 0 437.496 2.391 50 30 IEEARN CCCCc1nc(N2CCN(C(=O)C(=O)NC(C)C)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000095478116 569373390 /nfs/dbraw/zinc/37/33/90/569373390.db2.gz UXHOSQYRLXGVRW-UHFFFAOYSA-N 0 0 441.576 2.320 50 30 IEEARN CCCCc1nc(N2CCN(C(=O)C(=O)OCC)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000095478606 569373555 /nfs/dbraw/zinc/37/35/55/569373555.db2.gz MXWCHNVMVNICDL-UHFFFAOYSA-N 0 0 428.533 2.359 50 30 IEEARN CCCn1c(N=NCc2cc(Br)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C ZINC000254491517 569377327 /nfs/dbraw/zinc/37/73/27/569377327.db2.gz VJQSNNADQQSGTO-UHFFFAOYSA-N 0 0 449.309 2.061 50 30 IEEARN N#Cc1c2c(n(C[C@H]3CCCO3)c1NC(=O)Cn1cnc3cnccc3c1=O)CCCC2 ZINC000096003394 569379251 /nfs/dbraw/zinc/37/92/51/569379251.db2.gz HDPSYWJQKSPMCM-OAHLLOKOSA-N 0 0 432.484 2.161 50 30 IEEARN COCCN=C1Nc2ccccc2CN[C@@]12CCN(S(=O)(=O)Cc1ccccc1)C2 ZINC000096309869 569392398 /nfs/dbraw/zinc/39/23/98/569392398.db2.gz UZYUENHRHKCQIA-JOCHJYFZSA-N 0 0 428.558 2.221 50 30 IEEARN COCCN=C1Nc2ccccc2CN[C@]12CCN(S(=O)(=O)Cc1ccccc1)C2 ZINC000096309870 569392504 /nfs/dbraw/zinc/39/25/04/569392504.db2.gz UZYUENHRHKCQIA-QFIPXVFZSA-N 0 0 428.558 2.221 50 30 IEEARN Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(C#N)cc2F)CC1 ZINC000096323440 569395387 /nfs/dbraw/zinc/39/53/87/569395387.db2.gz ACMKHBVFDATPIN-UHFFFAOYSA-N 0 0 433.509 2.238 50 30 IEEARN N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](Cc3n[nH]c(=O)n3-c3ccccc3F)C2)cc1 ZINC000225551243 569404249 /nfs/dbraw/zinc/40/42/49/569404249.db2.gz QUCMCCUHLYILKJ-INIZCTEOSA-N 0 0 441.488 2.215 50 30 IEEARN N#Cc1c(Br)cccc1S(=O)(=O)N[C@H]1CCN(Cc2ccccc2)C1=O ZINC000225834716 569409328 /nfs/dbraw/zinc/40/93/28/569409328.db2.gz TZIXKCODXSXLAV-INIZCTEOSA-N 0 0 434.315 2.400 50 30 IEEARN Cc1c(C#N)c(NC(=O)c2nn(C)cc2I)sc1C(=O)N(C)C ZINC000002777924 569420741 /nfs/dbraw/zinc/42/07/41/569420741.db2.gz AEGLQUNGCDXVTL-UHFFFAOYSA-N 0 0 443.270 2.220 50 30 IEEARN C=CCN(Cc1ccc(Cl)s1)C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000032503609 569461940 /nfs/dbraw/zinc/46/19/40/569461940.db2.gz QAMAFDTWRWMVEO-LBPRGKRZSA-N 0 0 429.951 2.082 50 30 IEEARN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1 ZINC000008826938 569477603 /nfs/dbraw/zinc/47/76/03/569477603.db2.gz LGJAAVHENHFMSX-HXUWFJFHSA-N 0 0 436.468 2.146 50 30 IEEARN COCCNC(=O)c1c(N)n(/N=C/c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc21 ZINC000008836187 569478057 /nfs/dbraw/zinc/47/80/57/569478057.db2.gz BRSYXKUBPQALGT-LGJNPRDNSA-N 0 0 446.467 2.212 50 30 IEEARN CC(=O)c1cc(C#N)c(SCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)nc1C ZINC000040012645 569482508 /nfs/dbraw/zinc/48/25/08/569482508.db2.gz LYHPGIOKFJSXPJ-LLVKDONJSA-N 0 0 444.538 2.182 50 30 IEEARN O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000008974451 569492876 /nfs/dbraw/zinc/49/28/76/569492876.db2.gz HLQVODBTNRTSEF-BSJFBBQISA-N 0 0 446.506 2.096 50 30 IEEARN COc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000009042840 569497764 /nfs/dbraw/zinc/49/77/64/569497764.db2.gz VBDXNKGGGIZOCC-MRJHHRETSA-N 0 0 437.496 2.234 50 30 IEEARN CC1(C)Cc2c(C#N)c(OCC(=O)Nc3nccs3)nc(N3CCOCC3)c2CO1 ZINC000040287351 569498224 /nfs/dbraw/zinc/49/82/24/569498224.db2.gz OGVHTGHLVMFYSY-UHFFFAOYSA-N 0 0 429.502 2.115 50 30 IEEARN COc1cc(OC)c(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000009187281 569510319 /nfs/dbraw/zinc/51/03/19/569510319.db2.gz KTQVUMHQQVFYFY-IGSOFXLDSA-N 0 0 430.935 2.369 50 30 IEEARN Cc1c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)sc2[nH]c(C)nc(=O)c12 ZINC000009223787 569512997 /nfs/dbraw/zinc/51/29/97/569512997.db2.gz SQJHZPDNMOOGFR-UHFFFAOYSA-N 0 0 427.398 2.177 50 30 IEEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000009225250 569513182 /nfs/dbraw/zinc/51/31/82/569513182.db2.gz FBYPHBYRVIIHRZ-SFHVURJKSA-N 0 0 440.496 2.303 50 30 IEEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccncc1 ZINC000009236086 569514132 /nfs/dbraw/zinc/51/41/32/569514132.db2.gz DADQGUGTEVIVQA-UHFFFAOYSA-N 0 0 435.513 2.447 50 30 IEEARN Cc1c(C(=O)N2CCOC[C@H]2C)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2 ZINC000069840663 569520767 /nfs/dbraw/zinc/52/07/67/569520767.db2.gz APSJQVBWMZZHJA-MRXNPFEDSA-N 0 0 443.511 2.266 50 30 IEEARN Cn1c2nc(N=NCc3ccccc3O)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000009354205 569525013 /nfs/dbraw/zinc/52/50/13/569525013.db2.gz LIRYOLRRNLXLCE-FOKLQQMPSA-N 0 0 438.875 2.287 50 30 IEEARN N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000009404571 569529710 /nfs/dbraw/zinc/52/97/10/569529710.db2.gz KDEBKLXKQICKDV-UHFFFAOYSA-N 0 0 426.454 2.486 50 30 IEEARN COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009460823 569536961 /nfs/dbraw/zinc/53/69/61/569536961.db2.gz VYPGRJMEHYBHPR-LJQANCHMSA-N 0 0 442.424 2.191 50 30 IEEARN COc1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000009487284 569539685 /nfs/dbraw/zinc/53/96/85/569539685.db2.gz DSHDCRRFFWBCGC-FLPSZODASA-N 0 0 430.935 2.129 50 30 IEEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000009488363 569539926 /nfs/dbraw/zinc/53/99/26/569539926.db2.gz YWXNOQPKWCDLBH-STWLBSENSA-N 0 0 444.534 2.255 50 30 IEEARN COCCn1cc(C(=O)c2ccccc2OCC(=O)N2CCC(C)CC2)cc(C#N)c1=O ZINC000009562643 569547358 /nfs/dbraw/zinc/54/73/58/569547358.db2.gz DVKXJNHTHSTCID-UHFFFAOYSA-N 0 0 437.496 2.235 50 30 IEEARN COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1 ZINC000009579787 569548591 /nfs/dbraw/zinc/54/85/91/569548591.db2.gz NKFYELFZYBBPRR-FQEVSTJZSA-N 0 0 444.539 2.356 50 30 IEEARN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000009580170 569548710 /nfs/dbraw/zinc/54/87/10/569548710.db2.gz OHRGGHIRDVXVKE-XMVKNADUSA-N 0 0 448.497 2.399 50 30 IEEARN COC(=O)C1=Nc2nnnn2[C@H](c2ccc(OC)cc2OC)C1C(=O)c1cccs1 ZINC000010232425 569579326 /nfs/dbraw/zinc/57/93/26/569579326.db2.gz TVYCUQOCMPDNAM-MRXNPFEDSA-N 0 0 427.442 2.077 50 30 IEEARN CCOc1ccc(OCCC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 ZINC000010452731 569582303 /nfs/dbraw/zinc/58/23/03/569582303.db2.gz HPSUUDXPVXZTBY-UHFFFAOYSA-N 0 0 443.525 2.259 50 30 IEEARN C#CCN(Cc1ccc(F)cc1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000057986447 518260052 /nfs/dbraw/zinc/26/00/52/518260052.db2.gz KSWRLENQMWWLFX-UHFFFAOYSA-N 0 0 434.464 2.261 50 30 IEEARN C#CCN(Cc1ccco1)C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(CCOC)C1=O ZINC000012037848 518262406 /nfs/dbraw/zinc/26/24/06/518262406.db2.gz KJVHEIQGAAAKNM-QHCPKHFHSA-N 0 0 426.444 2.114 50 30 IEEARN C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1 ZINC000012761535 518289164 /nfs/dbraw/zinc/28/91/64/518289164.db2.gz PGGAEJHFVGILLV-IBGZPJMESA-N 0 0 426.494 2.347 50 30 IEEARN C#CCSc1nc2ccccc2n1C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000001802765 518338738 /nfs/dbraw/zinc/33/87/38/518338738.db2.gz XOXPIQJVWKSZEL-UHFFFAOYSA-N 0 0 441.534 2.471 50 30 IEEARN C=CCN(Cc1cc(OC)ccc1OC)C(=O)CN1C(=O)c2ccccc2S1(=O)=O ZINC000013576507 518776286 /nfs/dbraw/zinc/77/62/86/518776286.db2.gz UTFMSRSWJPMEFV-UHFFFAOYSA-N 0 0 430.482 2.063 50 30 IEEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(OC)c2)n1CCOC)C(=O)C1CC1 ZINC000036030431 518793300 /nfs/dbraw/zinc/79/33/00/518793300.db2.gz DUFQAWYKOHTCGB-UHFFFAOYSA-N 0 0 447.557 2.437 50 30 IEEARN C=CCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(=O)OCC)=C1CN1CCN(C(C)=O)CC1 ZINC000035991781 518838808 /nfs/dbraw/zinc/83/88/08/518838808.db2.gz BGYRZLAQHZFFPE-NRFANRHFSA-N 0 0 444.507 2.059 50 30 IEEARN C=CCNC(=O)NC(=O)COC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 ZINC000014753271 518907013 /nfs/dbraw/zinc/90/70/13/518907013.db2.gz IWIAQISDESHZMU-UHFFFAOYSA-N 0 0 429.498 2.420 50 30 IEEARN C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](c2nccn2C)c2ccccc2OC)cc1 ZINC000032905110 518956702 /nfs/dbraw/zinc/95/67/02/518956702.db2.gz DMYBGVZDUOTMJQ-HXUWFJFHSA-N 0 0 440.525 2.412 50 30 IEEARN C=CCNc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)s1 ZINC000011393838 518966866 /nfs/dbraw/zinc/96/68/66/518966866.db2.gz KACSPPJJCYOSCO-UHFFFAOYSA-N 0 0 443.576 2.126 50 30 IEEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(N(CC)CC)cc1 ZINC000009489362 518972921 /nfs/dbraw/zinc/97/29/21/518972921.db2.gz IWVDHLURKJFMSA-IBGZPJMESA-N 0 0 438.528 2.491 50 30 IEEARN C=CCOc1ccccc1/C=c1/sc2nc(=O)c(Cc3ccc(OC)cc3)nn2c1=O ZINC000027021396 519065472 /nfs/dbraw/zinc/06/54/72/519065472.db2.gz NGOODEGGXASQEI-XSFVSMFZSA-N 0 0 433.489 2.223 50 30 IEEARN C=CCn1c(=O)c(N2CCN(C(=O)c3ccc4ncccc4c3)CC2)nc2cccnc21 ZINC000064579105 519154014 /nfs/dbraw/zinc/15/40/14/519154014.db2.gz OFJZGBWMRAVQLI-UHFFFAOYSA-N 0 0 426.480 2.488 50 30 IEEARN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000013320048 519223811 /nfs/dbraw/zinc/22/38/11/519223811.db2.gz QPPWRAHUTZFLPY-HNNXBMFYSA-N 0 0 435.575 2.334 50 30 IEEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2C#N)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000012775044 519257924 /nfs/dbraw/zinc/25/79/24/519257924.db2.gz WQUMNQMBEQSGCI-UKRRQHHQSA-N 0 0 431.543 2.357 50 30 IEEARN CC(C)C[C@H](C(=O)OCC(=O)NC1(C#N)CCCCC1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000242317052 519292761 /nfs/dbraw/zinc/29/27/61/519292761.db2.gz YWYARSAMBINDBC-KZNAEPCWSA-N 0 0 429.517 2.238 50 30 IEEARN CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1sccc1C#N ZINC000021603950 519821271 /nfs/dbraw/zinc/82/12/71/519821271.db2.gz SFJOEGKGTHYKJR-BBRMVZONSA-N 0 0 435.527 2.493 50 30 IEEARN CCOC(=O)C1=C(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)NC(=O)N[C@H]1CC ZINC000012746901 520521540 /nfs/dbraw/zinc/52/15/40/520521540.db2.gz OLNUQXQVKCWLMQ-AWEZNQCLSA-N 0 0 426.429 2.316 50 30 IEEARN CC1(C)Cc2c(C#N)c(SCC(=O)NC[C@@H]3CCCO3)nc(N3CCOCC3)c2CO1 ZINC000021150626 520574321 /nfs/dbraw/zinc/57/43/21/520574321.db2.gz WHKRGJVSCAUIEO-HNNXBMFYSA-N 0 0 446.573 2.028 50 30 IEEARN CCOc1cc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)ccc1O ZINC000005356619 520641508 /nfs/dbraw/zinc/64/15/08/520641508.db2.gz RUVRSCCTPVWGLO-WYMPLXKRSA-N 0 0 448.483 2.330 50 30 IEEARN CN(C)S(=O)(=O)c1ccc(CON=C(N)c2cccc(OCc3cccnc3)c2)o1 ZINC000071842128 521980945 /nfs/dbraw/zinc/98/09/45/521980945.db2.gz HPTQCTHNRPQKQY-UHFFFAOYSA-N 0 0 430.486 2.341 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1OC ZINC000102880752 523374216 /nfs/dbraw/zinc/37/42/16/523374216.db2.gz SPZRAXXXIHUDLE-NHFXJNLRSA-N 0 0 442.468 2.051 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1C ZINC000102703371 523375194 /nfs/dbraw/zinc/37/51/94/523375194.db2.gz NSOTXTOELDMVAY-MRJHHRETSA-N 0 0 437.496 2.153 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1F ZINC000013685957 523560281 /nfs/dbraw/zinc/56/02/81/523560281.db2.gz AQKWJVGXUSNFMA-FQEVSTJZSA-N 0 0 441.459 2.140 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1F ZINC000013693371 523561020 /nfs/dbraw/zinc/56/10/20/523561020.db2.gz ORYNFNPLNOQPIO-HXUWFJFHSA-N 0 0 441.459 2.140 50 30 IEEARN CN=C(Nc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000012416496 523672930 /nfs/dbraw/zinc/67/29/30/523672930.db2.gz HDOWSSNVHWCLKJ-QGZVFWFLSA-N 0 0 441.465 2.474 50 30 IEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1 ZINC000004787780 523970186 /nfs/dbraw/zinc/97/01/86/523970186.db2.gz XYVVKMQJERFTOD-OEPMTFCVSA-N 0 0 429.469 2.195 50 30 IEEARN COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)C3=CC(=O)CC(C)(C)O3)C2)CC1 ZINC000055153482 524559307 /nfs/dbraw/zinc/55/93/07/524559307.db2.gz DLCGYCKAFGWQDW-GOSISDBHSA-N 0 0 427.545 2.460 50 30 IEEARN Cc1ccc(Cn2c([N-][NH+]=Cc3ccc(N(C)C)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000071782645 524767241 /nfs/dbraw/zinc/76/72/41/524767241.db2.gz FUSYWTKFELQLKJ-QFEZKATASA-N 0 0 445.527 2.302 50 30 IEEARN COc1ccc2c(c1)CCC[C@@]21NC(=O)N(C[C@H](O)COc2ccc(CC#N)cc2)C1=O ZINC000058279961 525520754 /nfs/dbraw/zinc/52/07/54/525520754.db2.gz BFEXWBYZAUUZKQ-MHECFPHRSA-N 0 0 435.480 2.285 50 30 IEEARN Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)c3ccccc3F)CC2)cc1 ZINC000013038775 525541443 /nfs/dbraw/zinc/54/14/43/525541443.db2.gz CHRZXAISFZXWJH-UHFFFAOYSA-N 0 0 444.532 2.387 50 30 IEEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCN(Cc3ccccn3)CC2)c1C#N ZINC000022800958 525683918 /nfs/dbraw/zinc/68/39/18/525683918.db2.gz TVXQHZRXFMQLDL-NRFANRHFSA-N 0 0 436.560 2.307 50 30 IEEARN C[C@H](c1ccc(F)cc1)N(C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000012768892 526061627 /nfs/dbraw/zinc/06/16/27/526061627.db2.gz FANLFZDXOZZTGM-QGZVFWFLSA-N 0 0 444.532 2.223 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1 ZINC000013692689 526483404 /nfs/dbraw/zinc/48/34/04/526483404.db2.gz RTGPEFJRKUZOJS-GOSISDBHSA-N 0 0 430.530 2.389 50 30 IEEARN N#C[C@@H](c1ccc(Br)cc1)N1CCN(c2nn3c(nccc3=O)s2)CC1 ZINC000096003734 526496752 /nfs/dbraw/zinc/49/67/52/526496752.db2.gz HDFYCRZYXJNXPD-AWEZNQCLSA-N 0 0 431.319 2.300 50 30 IEEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000023105393 526635109 /nfs/dbraw/zinc/63/51/09/526635109.db2.gz TYNPKBZBGWFSIE-UHFFFAOYSA-N 0 0 426.860 2.223 50 30 IEEARN N#Cc1ccc(Cn2cnc3c2c(=O)n(C[C@H]2CCCO2)c(=O)n3-c2ccccc2)cc1 ZINC000034694727 526636502 /nfs/dbraw/zinc/63/65/02/526636502.db2.gz CNBWOXIOZCLAHV-HXUWFJFHSA-N 0 0 427.464 2.448 50 30 IEEARN O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCS/C1=N\Cc1ccccc1 ZINC000003311186 526776671 /nfs/dbraw/zinc/77/66/71/526776671.db2.gz CCTYAFLGQFBELN-DQRAZIAOSA-N 0 0 445.566 2.453 50 30 IEEARN N=C(COc1ccc([N+](=O)[O-])cc1)NOC(=O)CCn1cc(C(F)(F)F)ccc1=O ZINC000012369931 526811776 /nfs/dbraw/zinc/81/17/76/526811776.db2.gz AUIUKKQQKJVQGE-UHFFFAOYSA-N 0 0 428.323 2.060 50 30 IEEARN O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000008974450 526981261 /nfs/dbraw/zinc/98/12/61/526981261.db2.gz HLQVODBTNRTSEF-RIFXBLHOSA-N 0 0 446.506 2.096 50 30 IEEARN O=C(C[C@H]1SC(N=Nc2csc(=O)[nH]2)NC1=O)Nc1cccc(C(F)(F)F)c1 ZINC000013686080 527185415 /nfs/dbraw/zinc/18/54/15/527185415.db2.gz QKJZCTCLCNDBON-SECBINFHSA-N 0 0 431.421 2.392 50 30 IEEARN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2)c1ccccc1 ZINC000013623734 527661567 /nfs/dbraw/zinc/66/15/67/527661567.db2.gz RXCMKUGVRHFVTE-YBTPXPDKSA-N 0 0 430.507 2.326 50 30 IEEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F)c1ccc2c(c1)OCO2 ZINC000008992988 527662279 /nfs/dbraw/zinc/66/22/79/527662279.db2.gz OXCLQDOIDOJOCU-DDYGBLNBSA-N 0 0 434.470 2.470 50 30 IEEARN CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OCCOC)CC1 ZINC000004326556 535605391 /nfs/dbraw/zinc/60/53/91/535605391.db2.gz AWLYQSFQMMAEBO-MRXNPFEDSA-N 0 0 426.473 2.206 50 30 IEEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccncc3)ccc2O1 ZINC000000703248 555543598 /nfs/dbraw/zinc/54/35/98/555543598.db2.gz LDRDJMWJCWWXIL-AOMKIAJQSA-N 0 0 449.507 2.316 50 30 IEEARN COCCOC(=O)C1=C(N)OC(C)=C(C(=O)c2ccccc2)[C@]12c1ccccc1NC2=O ZINC000002056703 555730927 /nfs/dbraw/zinc/73/09/27/555730927.db2.gz DOPWRZRGHLTITP-XMMPIXPASA-N 0 0 434.448 2.424 50 30 IEEARN Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1 ZINC000002246225 555761837 /nfs/dbraw/zinc/76/18/37/555761837.db2.gz OTQSDBCOMHJBFH-JWHVREMKSA-N 0 0 446.467 2.369 50 30 IEEARN C=C[C@@](C)(CO)N1CCO[C@H](CN(CCOC)C(=O)c2cccc(C(F)(F)F)c2)C1 ZINC000034691567 555804679 /nfs/dbraw/zinc/80/46/79/555804679.db2.gz QDAZPQLCVQVLPE-QUCCMNQESA-N 0 0 430.467 2.432 50 30 IEEARN NS(=O)(=O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(S(N)(=O)=O)cc3)cc2)cc1 ZINC000003110053 555888272 /nfs/dbraw/zinc/88/82/72/555888272.db2.gz RYZPGOBSXANNKH-RNIAWFEPSA-N 0 0 442.522 2.483 50 30 IEEARN Cc1ccc(S(=O)(=O)N(C)CC(=O)ONC(=N)c2cccc(Br)c2)cc1 ZINC000006812473 556104770 /nfs/dbraw/zinc/10/47/70/556104770.db2.gz DLSRUBIALVVPAP-UHFFFAOYSA-N 0 0 440.319 2.242 50 30 IEEARN C=C(C)Cn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000008774480 556213576 /nfs/dbraw/zinc/21/35/76/556213576.db2.gz YONHMUOLPVHXNV-AWQFTUOYSA-N 0 0 431.294 2.218 50 30 IEEARN C[C@H](NC(=O)c1cccs1)C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000032818166 556393274 /nfs/dbraw/zinc/39/32/74/556393274.db2.gz IDJJGXQZRZRINR-ZDUSSCGKSA-N 0 0 425.470 2.335 50 30 IEEARN COc1ccccc1N1/C(=N/C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000015894514 556562204 /nfs/dbraw/zinc/56/22/04/556562204.db2.gz UPFYHTYAMDTRLR-XANXLALBSA-N 0 0 432.523 2.376 50 30 IEEARN COc1ccccc1CNC(=O)COC(=O)CNS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000015979769 556570570 /nfs/dbraw/zinc/57/05/70/556570570.db2.gz BAUVRNFXVDBKAV-UHFFFAOYSA-N 0 0 449.485 2.281 50 30 IEEARN COc1cc(/C=C2\NC(=O)/C(=N\S(=O)(=O)c3ccc(NC(C)=O)cc3)S2)ccc1O ZINC000022781573 556578258 /nfs/dbraw/zinc/57/82/58/556578258.db2.gz FIGVYSWDFPXCSS-GWVBHJPQSA-N 0 0 447.494 2.308 50 30 IEEARN COc1ccc([C@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000018219359 556687363 /nfs/dbraw/zinc/68/73/63/556687363.db2.gz HSGIBEKALQPYQS-QGZVFWFLSA-N 0 0 425.485 2.302 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)c(OC)c1 ZINC000013722606 556717469 /nfs/dbraw/zinc/71/74/69/556717469.db2.gz DIIDTIPLTDSEEU-FQEVSTJZSA-N 0 0 442.468 2.207 50 30 IEEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)c(C)n1 ZINC000013732426 556720720 /nfs/dbraw/zinc/72/07/20/556720720.db2.gz LXKWVOXWYKDXLK-FQEVSTJZSA-N 0 0 440.475 2.143 50 30 IEEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1 ZINC000019884046 556937806 /nfs/dbraw/zinc/93/78/06/556937806.db2.gz CLOCOXWERSSZQD-FQEVSTJZSA-N 0 0 442.468 2.207 50 30 IEEARN C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(CCO)CC1 ZINC000020019536 556963945 /nfs/dbraw/zinc/96/39/45/556963945.db2.gz DBVYVQWTHDGOHM-KRWDZBQOSA-N 0 0 426.561 2.087 50 30 IEEARN C=CCn1c(=O)c(=O)n(CC(=O)NCc2cccc(Br)c2)c2ccccc21 ZINC000033268766 556985753 /nfs/dbraw/zinc/98/57/53/556985753.db2.gz CSFACPARRZCKLU-UHFFFAOYSA-N 0 0 428.286 2.428 50 30 IEEARN COc1cccc([C@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)N2CCOCC2)c1 ZINC000023107118 557001669 /nfs/dbraw/zinc/00/16/69/557001669.db2.gz YWPIWWMJWODZDP-FQEVSTJZSA-N 0 0 442.903 2.348 50 30 IEEARN CCOc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCCN2CCOCC2)cc1 ZINC000046133505 557040123 /nfs/dbraw/zinc/04/01/23/557040123.db2.gz BVWLGVAACUVASP-UHFFFAOYSA-N 0 0 440.500 2.344 50 30 IEEARN N#Cc1cccc(CN2N=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(Cl)cc32)c1 ZINC000049402775 557098282 /nfs/dbraw/zinc/09/82/82/557098282.db2.gz GGKVEZDMBFVYPO-UHFFFAOYSA-N 0 0 444.900 2.178 50 30 IEEARN Cn1c2nc(N=NCc3cccnc3)n(Cc3cccc4ccccc43)c2c(=O)n(C)c1=O ZINC000009425127 557145663 /nfs/dbraw/zinc/14/56/63/557145663.db2.gz HKAGINAQSCJIKA-VULFUBBASA-N 0 0 439.479 2.476 50 30 IEEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1 ZINC000100864365 557194833 /nfs/dbraw/zinc/19/48/33/557194833.db2.gz LGYLWMTVHRSFIN-OLRQPGBRSA-N 0 0 444.538 2.480 50 30 IEEARN C#CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N/C(=O)c1cccc(OC)c1OC ZINC000101034620 557214753 /nfs/dbraw/zinc/21/47/53/557214753.db2.gz CWUSQBZIVPGZQU-QZQOTICOSA-N 0 0 430.507 2.498 50 30 IEEARN C[C@@H](OC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000024923724 557223507 /nfs/dbraw/zinc/22/35/07/557223507.db2.gz PHFDOJVDQBBUSZ-IUODEOHRSA-N 0 0 439.559 2.183 50 30 IEEARN CC(N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000025782602 557225716 /nfs/dbraw/zinc/22/57/16/557225716.db2.gz PUWPWPPXPCHAKK-ZVHZXABRSA-N 0 0 447.455 2.226 50 30 IEEARN CCN(CC)c1ccc(N2/C(=N\C(=O)COC)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319305 557273133 /nfs/dbraw/zinc/27/31/33/557273133.db2.gz FJYIXYFSMHGQTP-UOOAFGRTSA-N 0 0 425.576 2.089 50 30 IEEARN C=CCN1CCN(c2ccc3nnc(CCc4nc(-c5ccc(OC)cc5)no4)n3n2)CC1 ZINC000033279898 557331586 /nfs/dbraw/zinc/33/15/86/557331586.db2.gz BBQBZUJFTSCDBX-UHFFFAOYSA-N 0 0 446.515 2.276 50 30 IEEARN COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102556802 557358523 /nfs/dbraw/zinc/35/85/23/557358523.db2.gz PKDICXNFWSMQGB-LFVOPCPISA-N 0 0 442.424 2.034 50 30 IEEARN COc1cccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000102670891 557362880 /nfs/dbraw/zinc/36/28/80/557362880.db2.gz YZHLEDGTSBGAOD-QSDHIIRHSA-N 0 0 446.550 2.371 50 30 IEEARN COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCO)cc(Br)c1O ZINC000102692103 557364726 /nfs/dbraw/zinc/36/47/26/557364726.db2.gz ONTJHRYHQTWMMD-BXWAGETQSA-N 0 0 438.230 2.170 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102706841 557366784 /nfs/dbraw/zinc/36/67/84/557366784.db2.gz OFPOLQKZYPIAOS-WOOAAIBNSA-N 0 0 443.452 2.135 50 30 IEEARN COc1cc2c(C#N)c(N3CCOCC3)nc3c2c(n1)N[C@]1(N3)c2cc(F)ccc2NC1=O ZINC000023983256 557389641 /nfs/dbraw/zinc/38/96/41/557389641.db2.gz ZYJNNPPWJGDCQQ-QFIPXVFZSA-N 0 0 447.430 2.128 50 30 IEEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)s1 ZINC000102863174 557403163 /nfs/dbraw/zinc/40/31/63/557403163.db2.gz WVCCTONVCHQCGG-SELCWUDQSA-N 0 0 442.541 2.299 50 30 IEEARN COc1ccccc1[C@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)=C(O)C(=O)N1CCOCCO ZINC000102868072 557404585 /nfs/dbraw/zinc/40/45/85/557404585.db2.gz YPPGTQWTRICSDP-WOOAAIBNSA-N 0 0 442.424 2.034 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000102869717 557405055 /nfs/dbraw/zinc/40/50/55/557405055.db2.gz PTWBOWCHRFVEOJ-SELCWUDQSA-N 0 0 430.388 2.165 50 30 IEEARN COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)c(OC)c1 ZINC000102882091 557408050 /nfs/dbraw/zinc/40/80/50/557408050.db2.gz HFXPEODAEOJKGG-SELCWUDQSA-N 0 0 428.397 2.026 50 30 IEEARN N#Cc1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)sc2c1CCCC2 ZINC000103067535 557418001 /nfs/dbraw/zinc/41/80/01/557418001.db2.gz KIOXOKUPQDBKEQ-OKILXGFUSA-N 0 0 429.498 2.155 50 30 IEEARN COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCN(C(=O)C3CC3)CC2)cc1 ZINC000024595540 557500023 /nfs/dbraw/zinc/50/00/23/557500023.db2.gz WYUHMDLTVVYIGZ-UHFFFAOYSA-N 0 0 435.528 2.467 50 30 IEEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1N1CCC(C(N)=O)CC1 ZINC000012421081 557837757 /nfs/dbraw/zinc/83/77/57/557837757.db2.gz YVBAACLEVDSDAW-UHFFFAOYSA-N 0 0 443.529 2.090 50 30 IEEARN COCCn1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2ccc(F)cc2F)c1=O ZINC000034694244 557848780 /nfs/dbraw/zinc/84/87/80/557848780.db2.gz RFSGNHNUVOSPFO-UHFFFAOYSA-N 0 0 437.406 2.193 50 30 IEEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000003882068 562939193 /nfs/dbraw/zinc/93/91/93/562939193.db2.gz AKUJBENLRBOFTD-RPRRAYFGSA-N 0 0 434.504 2.467 50 30 biogenic,in-man IEEARN COc1ccc(Cl)cc1N1/C(=N/C(=O)[C@@H]2CCCO2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000009451101 562971397 /nfs/dbraw/zinc/97/13/97/562971397.db2.gz KTIFXPMXSGDWAX-KLIUQJDJSA-N 0 0 430.935 2.129 50 30 IEEARN COc1cc(NC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc(OC)c1 ZINC000009530010 562972952 /nfs/dbraw/zinc/97/29/52/562972952.db2.gz BBSIOWPKQSSQSS-QZTJIDSGSA-N 0 0 447.538 2.446 50 30 IEEARN N#Cc1ccc(C(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 ZINC000009793775 562976941 /nfs/dbraw/zinc/97/69/41/562976941.db2.gz WOVIBFBQEXUZHC-UHFFFAOYSA-N 0 0 441.447 2.479 50 30 IEEARN O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCCc1ccccc1 ZINC000009860467 562977568 /nfs/dbraw/zinc/97/75/68/562977568.db2.gz CRHIZOMSEPBTPR-RTBURBONSA-N 0 0 429.567 2.078 50 30 IEEARN COc1cccc(CNC(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1 ZINC000009860524 562977596 /nfs/dbraw/zinc/97/75/96/562977596.db2.gz LOWKAVJRZRGKMC-RBUKOAKNSA-N 0 0 445.566 2.044 50 30 IEEARN NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1c1ccc(I)cc1 ZINC000000939951 568640711 /nfs/dbraw/zinc/64/07/11/568640711.db2.gz YOVDHTLPDJHNQY-UHFFFAOYSA-N 0 0 444.232 2.244 50 30 IEEARN CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000253953093 568644341 /nfs/dbraw/zinc/64/43/41/568644341.db2.gz XSFJVAJPIHIPKU-JPEKYMHRSA-N 0 0 434.504 2.275 50 30 IEEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)c1ccc(-n2ccnc2)nc1 ZINC000025166112 568645790 /nfs/dbraw/zinc/64/57/90/568645790.db2.gz AAWBYNKBJCZTCY-UHFFFAOYSA-N 0 0 430.447 2.409 50 30 IEEARN CC(=O)Nc1ccc(NC(=O)C2C=CC(=NC(=O)N[C@@H]3CCS(=O)(=O)C3)C=C2)cc1 ZINC000334158935 568751100 /nfs/dbraw/zinc/75/11/00/568751100.db2.gz DVNFDLWHFMLLQD-GOSISDBHSA-N 0 0 430.486 2.290 50 30 IEEARN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)OC(C)C)=C(C)OC(N)=C2C(=O)OCC ZINC000001302484 568778966 /nfs/dbraw/zinc/77/89/66/568778966.db2.gz NZXSIDGBLBYRFR-HSZRJFAPSA-N 0 0 426.469 2.446 50 30 IEEARN C=CCn1c(CC(=O)Nc2ccccc2CC)nnc1SCC(=O)N1CCOCC1 ZINC000009426778 568818854 /nfs/dbraw/zinc/81/88/54/568818854.db2.gz NESAYKKUOBBEAG-UHFFFAOYSA-N 0 0 429.546 2.159 50 30 IEEARN C#CCN(Cc1ccco1)C(=O)C[C@]1(c2ccccc2F)CC(=O)N(CCOC)C1=O ZINC000012037852 568821429 /nfs/dbraw/zinc/82/14/29/568821429.db2.gz KJVHEIQGAAAKNM-HSZRJFAPSA-N 0 0 426.444 2.114 50 30 IEEARN C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1)S(C)(=O)=O ZINC000013896521 568824323 /nfs/dbraw/zinc/82/43/23/568824323.db2.gz IFAHTSQZYHCRQA-UHFFFAOYSA-N 0 0 443.525 2.363 50 30 IEEARN C=CCSc1nnc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)s1 ZINC000016008251 568828900 /nfs/dbraw/zinc/82/89/00/568828900.db2.gz FLZFVGZTMXNZMF-UHFFFAOYSA-N 0 0 427.529 2.390 50 30 IEEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccncc1 ZINC000016788616 568830181 /nfs/dbraw/zinc/83/01/81/568830181.db2.gz VCVBYEIGJULDOT-UHFFFAOYSA-N 0 0 444.542 2.294 50 30 IEEARN OCC[C@@H]1O[C@@]12[C@@]1(CCCO1)[C@]1(CCCO1)[C@@]1(CCCO1)[C@]1(CCCO1)[C@@]21CCCO1 ZINC000101143222 568843693 /nfs/dbraw/zinc/84/36/93/568843693.db2.gz UAGXVAUAGVNGFH-LWEXMRFPSA-N 0 0 436.545 2.266 50 30 IEEARN C#CC(=O)N(c1ccc(OC)cc1OC)[C@H](C(=O)NCC(=O)OCC)c1cccs1 ZINC000203744957 568850870 /nfs/dbraw/zinc/85/08/70/568850870.db2.gz AHOOZADJPNUFOQ-FQEVSTJZSA-N 0 0 430.482 2.152 50 30 in-vitro IEEARN C=CCN1C(=O)c2ccc(C(=O)Nc3nnc(SCC(=O)OCC)s3)cc2C1=O ZINC000022967796 568859037 /nfs/dbraw/zinc/85/90/37/568859037.db2.gz YCMZXRDSISFNEB-UHFFFAOYSA-N 0 0 432.483 2.228 50 30 IEEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)c1C#N ZINC000035343706 568880501 /nfs/dbraw/zinc/88/05/01/568880501.db2.gz BZPVZDVNLLTICW-QGZVFWFLSA-N 0 0 448.527 2.463 50 30 IEEARN C=CCc1cc(C(=O)NC2CN(S(=O)(=O)c3ccc(OC)cc3)C2)cc(OC)c1OC ZINC000089453890 568925431 /nfs/dbraw/zinc/92/54/31/568925431.db2.gz HXIFAMKURTWKAI-UHFFFAOYSA-N 0 0 446.525 2.244 50 30 IEEARN C=CCNc1nc(C(=O)OCC(=O)N([C@H]2CCS(=O)(=O)C2)C2CCCCC2)cs1 ZINC000009882843 569149825 /nfs/dbraw/zinc/14/98/25/569149825.db2.gz MFPWWZQCHJYMQL-HNNXBMFYSA-N 0 0 441.575 2.246 50 30 IEEARN C=CCn1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nnc1-c1ccco1 ZINC000089913998 569167333 /nfs/dbraw/zinc/16/73/33/569167333.db2.gz SIEHZFDYFZDBJH-UHFFFAOYSA-N 0 0 430.490 2.102 50 30 IEEARN COC(=O)[C@]1(C#N)[C@H](c2cccc(Cl)c2Cl)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21 ZINC000252441499 569183660 /nfs/dbraw/zinc/18/36/60/569183660.db2.gz YVKGSHONDCACAF-VZHLBOQGSA-N 0 0 434.279 2.341 50 30 IEEARN C=CCN1c2ccccc2C(=c2sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)C1=O ZINC000252670752 569209934 /nfs/dbraw/zinc/20/99/34/569209934.db2.gz LPQVXPNBGTUMPI-UHFFFAOYSA-N 0 0 444.472 2.194 50 30 IEEARN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)OC(C)(C)C)=C(C)OC(N)=C2C(=O)OC ZINC000002260024 569215589 /nfs/dbraw/zinc/21/55/89/569215589.db2.gz HTPHQNKNJDJHME-HSZRJFAPSA-N 0 0 426.469 2.446 50 30 IEEARN C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/CC#N)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253502313 569283525 /nfs/dbraw/zinc/28/35/25/569283525.db2.gz YTBSWTZLBNCNMW-SYDFROQSSA-N 0 0 442.556 2.294 50 30 IEEARN C=CCN1c2ccccc2/C(=c2/sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)C1=O ZINC000002366988 569288496 /nfs/dbraw/zinc/28/84/96/569288496.db2.gz JGIKIMREPVGMJT-HNENSFHCSA-N 0 0 446.488 2.286 50 30 IEEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccncc3)n1C[C@H]1CCCO1)c2=O ZINC000009184941 569294076 /nfs/dbraw/zinc/29/40/76/569294076.db2.gz CIMGORAANATHHE-XQTMCRIDSA-N 0 0 440.463 2.144 50 30 IEEARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccncc1 ZINC000009222955 569294572 /nfs/dbraw/zinc/29/45/72/569294572.db2.gz OYEAGUBZVWSTGQ-NHFJDJAPSA-N 0 0 428.452 2.084 50 30 IEEARN CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000012992310 569305956 /nfs/dbraw/zinc/30/59/56/569305956.db2.gz XQSGIUGPGFIYRD-IBGZPJMESA-N 0 0 428.558 2.472 50 30 IEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000020102533 569333934 /nfs/dbraw/zinc/33/39/34/569333934.db2.gz OSWNHGHSTIBOEA-LJQANCHMSA-N 0 0 441.440 2.488 50 30 IEEARN C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 ZINC000095459270 569369322 /nfs/dbraw/zinc/36/93/22/569369322.db2.gz VGRHDEWUPJAWOQ-CVEARBPZSA-N 0 0 435.546 2.329 50 30 IEEARN CN(CC(=O)OCC(=O)Nc1sccc1C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC000003279184 569443777 /nfs/dbraw/zinc/44/37/77/569443777.db2.gz JPZZXVGPFBHGHI-UHFFFAOYSA-N 0 0 427.891 2.076 50 30 IEEARN CN(C)S(=O)(=O)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000003306808 569445251 /nfs/dbraw/zinc/44/52/51/569445251.db2.gz OAAXVOJKADJMFM-UHFFFAOYSA-N 0 0 434.568 2.486 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)cc1 ZINC000008742914 569473036 /nfs/dbraw/zinc/47/30/36/569473036.db2.gz CVWQTUYJMCNYMP-OAQYLSRUSA-N 0 0 437.496 2.391 50 30 IEEARN CCCCN1C(=O)C(=O)C2=C(c3ccc(Cl)cc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@@]213 ZINC000008856572 569479769 /nfs/dbraw/zinc/47/97/69/569479769.db2.gz FSFJSHVOCARFOJ-GGAORHGYSA-N 0 0 441.867 2.028 50 30 IEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c1 ZINC000008858549 569479866 /nfs/dbraw/zinc/47/98/66/569479866.db2.gz JTNUEYQYCQSQGC-OAQYLSRUSA-N 0 0 437.496 2.391 50 30 IEEARN N#Cc1ccc(S(=O)(=O)NCC(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1 ZINC000008937423 569488104 /nfs/dbraw/zinc/48/81/04/569488104.db2.gz XYAISNNXHSGEOG-UHFFFAOYSA-N 0 0 432.845 2.283 50 30 IEEARN N#Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)cc1 ZINC000040133129 569490414 /nfs/dbraw/zinc/49/04/14/569490414.db2.gz SWIDDCNZMASHOM-IBGZPJMESA-N 0 0 427.482 2.229 50 30 IEEARN CCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)c2ccccc2)cc1 ZINC000008972463 569492804 /nfs/dbraw/zinc/49/28/04/569492804.db2.gz PXZRFMBAMVKKRV-QJTDOHDFSA-N 0 0 448.483 2.002 50 30 IEEARN CC1(C)Cc2c(C#N)c(OCC(=O)NCc3ccccc3)nc(N3CCOCC3)c2CO1 ZINC000040287995 569498435 /nfs/dbraw/zinc/49/84/35/569498435.db2.gz SSRSDWOOEOAYSF-UHFFFAOYSA-N 0 0 436.512 2.336 50 30 IEEARN COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCO)cc(Br)c1O ZINC000009059472 569499363 /nfs/dbraw/zinc/49/93/63/569499363.db2.gz MDRPEFSFHPQPMM-CQSZACIVSA-N 0 0 438.230 2.327 50 30 IEEARN C=CCn1c(=O)c2c(nc3n(CCc4ccc(OC)c(OC)c4)c(C)c(C)n32)n(C)c1=O ZINC000009124486 569504342 /nfs/dbraw/zinc/50/43/42/569504342.db2.gz LAVQHFLPLIAVLD-UHFFFAOYSA-N 0 0 437.500 2.212 50 30 IEEARN FC(F)(F)c1ccccc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000009296573 569520481 /nfs/dbraw/zinc/52/04/81/569520481.db2.gz YKAQLDSHBYDFBH-YDZHTSKRSA-N 0 0 437.426 2.010 50 30 IEEARN COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009375028 569527190 /nfs/dbraw/zinc/52/71/90/569527190.db2.gz JTXUFUZEQUDQGB-LJQANCHMSA-N 0 0 442.424 2.191 50 30 IEEARN COc1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009450676 569536321 /nfs/dbraw/zinc/53/63/21/569536321.db2.gz RFONJIXBOMSLBV-ZEYQEJGOSA-N 0 0 432.523 2.376 50 30 IEEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000009488365 569539918 /nfs/dbraw/zinc/53/99/18/569539918.db2.gz YWXNOQPKWCDLBH-VAYKLRKYSA-N 0 0 444.534 2.255 50 30 IEEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000009489363 569539954 /nfs/dbraw/zinc/53/99/54/569539954.db2.gz IWVDHLURKJFMSA-LJQANCHMSA-N 0 0 438.528 2.491 50 30 IEEARN COc1ccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)n2N)cc1 ZINC000009508961 569542440 /nfs/dbraw/zinc/54/24/40/569542440.db2.gz OBPHKPAZBVHYTE-UHFFFAOYSA-N 0 0 425.430 2.178 50 30 IEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@]12c1ccccc1N(C)C2=O ZINC000009557498 569546919 /nfs/dbraw/zinc/54/69/19/569546919.db2.gz QFVSVPWUQBQDEM-XMMPIXPASA-N 0 0 436.464 2.359 50 30 IEEARN CSCC[C@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)Nc1ccccc1C#N ZINC000009561784 569547175 /nfs/dbraw/zinc/54/71/75/569547175.db2.gz QTPUDKHFICGLLO-IBGZPJMESA-N 0 0 441.509 2.357 50 30 IEEARN Cc1cc(C)c(C#N)c(SCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)n1 ZINC000009658549 569556593 /nfs/dbraw/zinc/55/65/93/569556593.db2.gz LHYIPJQBIGCLBY-UHFFFAOYSA-N 0 0 436.584 2.257 50 30 IEEARN Cc1cc(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)n2c3ccccc3nc2c1C#N ZINC000009662217 569557103 /nfs/dbraw/zinc/55/71/03/569557103.db2.gz MWYATASVDZBSDL-AWEZNQCLSA-N 0 0 428.539 2.405 50 30 IEEARN N#Cc1ccccc1NC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccccc1 ZINC000009743046 569565451 /nfs/dbraw/zinc/56/54/51/569565451.db2.gz WTEGRFBAMKZUIY-GOSISDBHSA-N 0 0 440.525 2.246 50 30 IEEARN N#Cc1ccccc1NC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1 ZINC000009746669 569565771 /nfs/dbraw/zinc/56/57/71/569565771.db2.gz BDFMMWBKHPCKAQ-MRXNPFEDSA-N 0 0 446.554 2.308 50 30 IEEARN C=CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000009827529 569569685 /nfs/dbraw/zinc/56/96/85/569569685.db2.gz NRPBXDGIMJMWHQ-UHFFFAOYSA-N 0 0 428.436 2.427 50 30 IEEARN C=CCn1c(C)cn2c1nc1c2c(=O)n(Cc2ccc(Br)cc2)c(=O)n1C ZINC000009829529 569570123 /nfs/dbraw/zinc/57/01/23/569570123.db2.gz ARAWJMDISRRNQD-UHFFFAOYSA-N 0 0 428.290 2.455 50 30 IEEARN C=CCNc1nc(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)cs1 ZINC000010132566 569578056 /nfs/dbraw/zinc/57/80/56/569578056.db2.gz URBLHVVYSGBDHQ-OAHLLOKOSA-N 0 0 435.527 2.118 50 30 IEEARN C/C(Cl)=C\Cn1c(N=NC(C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000009350964 569582737 /nfs/dbraw/zinc/58/27/37/569582737.db2.gz XTGAXYHCCSTMOW-XRWVUWAWSA-N 0 0 445.867 2.321 50 30 IEEARN C#CCOC[C@@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1)C(C)C ZINC000036207418 518306522 /nfs/dbraw/zinc/30/65/22/518306522.db2.gz YDJTVNYDLNCMCK-HNNXBMFYSA-N 0 0 435.546 2.079 50 30 IEEARN C=CCN(CC=C)C(=O)c1cc(Br)cc(S(=O)(=O)N2CCOCC2)c1F ZINC000072306817 518767286 /nfs/dbraw/zinc/76/72/86/518767286.db2.gz KZLYETLFSTXBDV-UHFFFAOYSA-N 0 0 447.326 2.423 50 30 IEEARN C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(SC)cc3)NC(=O)N2)CC1 ZINC000067287063 518865449 /nfs/dbraw/zinc/86/54/49/518865449.db2.gz INKNWEUWHNJHRO-FQEVSTJZSA-N 0 0 430.574 2.383 50 30 IEEARN C=CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000009827530 518901117 /nfs/dbraw/zinc/90/11/17/518901117.db2.gz LIFYOQHURSDIAN-UHFFFAOYSA-N 0 0 428.436 2.427 50 30 IEEARN C=CCNC(=O)[C@@H](NC(=O)c1ccccc1)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000036212707 518917133 /nfs/dbraw/zinc/91/71/33/518917133.db2.gz YKPOINVQKFJBSB-QFIPXVFZSA-N 0 0 449.507 2.368 50 30 IEEARN C=CCNC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)CC(C)(C)C)CC1 ZINC000036211653 518917395 /nfs/dbraw/zinc/91/73/95/518917395.db2.gz XSJUSMJECBJHPL-NRFANRHFSA-N 0 0 443.544 2.491 50 30 IEEARN C=CCNc1nnc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)s1 ZINC000011393343 518966478 /nfs/dbraw/zinc/96/64/78/518966478.db2.gz JPTFVUMINHPKNK-UHFFFAOYSA-N 0 0 427.577 2.426 50 30 IEEARN C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)NCc2ccc(F)cc2)c1=O ZINC000021655886 519162604 /nfs/dbraw/zinc/16/26/04/519162604.db2.gz ZYXYNRIEIXDGLT-UHFFFAOYSA-N 0 0 445.520 2.107 50 30 IEEARN C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)Nc2ccccc2F)c1=O ZINC000021655770 519162759 /nfs/dbraw/zinc/16/27/59/519162759.db2.gz SCGYPJXBQFIBTO-UHFFFAOYSA-N 0 0 431.493 2.430 50 30 IEEARN C=CCn1c(SCC(=O)N(C)Cc2cccs2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000021740236 519199931 /nfs/dbraw/zinc/19/99/31/519199931.db2.gz CTEGMDDOHBIEMG-CYBMUJFWSA-N 0 0 426.589 2.178 50 30 IEEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C#N)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000012899073 519251767 /nfs/dbraw/zinc/25/17/67/519251767.db2.gz LTCYFTUXYLPOES-DZGCQCFKSA-N 0 0 431.543 2.357 50 30 IEEARN CC#CC(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 ZINC000012246974 519329338 /nfs/dbraw/zinc/32/93/38/519329338.db2.gz QSBOAPASNAQMTK-HSZRJFAPSA-N 0 0 436.537 2.395 50 30 IEEARN CC#CC(=O)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 ZINC000014978444 519329433 /nfs/dbraw/zinc/32/94/33/519329433.db2.gz ABCPWEDXMOJZIL-QHCPKHFHSA-N 0 0 436.537 2.395 50 30 IEEARN CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000012851934 519821254 /nfs/dbraw/zinc/82/12/54/519821254.db2.gz SUXWSPUYGWEZGR-BEFAXECRSA-N 0 0 429.498 2.432 50 30 IEEARN CCCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1 ZINC000058209303 520676397 /nfs/dbraw/zinc/67/63/97/520676397.db2.gz OZLOLILGISDPOB-AEFFLSMTSA-N 0 0 434.562 2.036 50 30 IEEARN COC(=O)c1ccc(OS(=O)(=O)[N-]C(=O)OC[C@@H]2CCC[N@@H+]3CCCC[C@@H]23)cc1 ZINC000015319812 522147106 /nfs/dbraw/zinc/14/71/06/522147106.db2.gz KDFAYNUSUDUCCW-RDJZCZTQSA-N 0 0 426.491 2.292 50 30 IEEARN COC(=O)c1cccc(S(=O)(=O)N2CCN([C@@H](C#N)c3ccc(OC)cc3)CC2)c1 ZINC000095947375 522247242 /nfs/dbraw/zinc/24/72/42/522247242.db2.gz UKZFMPCOZBFHMA-FQEVSTJZSA-N 0 0 429.498 2.053 50 30 IEEARN COC(=O)c1cccc(S(=O)(=O)N2CCN([C@H](C#N)c3ccc(OC)cc3)CC2)c1 ZINC000095947374 522247497 /nfs/dbraw/zinc/24/74/97/522247497.db2.gz UKZFMPCOZBFHMA-HXUWFJFHSA-N 0 0 429.498 2.053 50 30 IEEARN COC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)OC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000012417878 522288064 /nfs/dbraw/zinc/28/80/64/522288064.db2.gz JMRBPNZWIRCEAP-GOEBONIOSA-N 0 0 426.491 2.292 50 30 IEEARN CN(CC(=O)N1CCN([C@H](C#N)c2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000049574702 522436683 /nfs/dbraw/zinc/43/66/83/522436683.db2.gz XJSRJQFOXRPEQU-HXUWFJFHSA-N 0 0 446.960 2.370 50 30 IEEARN CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000036393909 522493358 /nfs/dbraw/zinc/49/33/58/522493358.db2.gz YEBKTPNQGPZGGO-INIZCTEOSA-N 0 0 443.550 2.085 50 30 IEEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1OC ZINC000009225252 522897628 /nfs/dbraw/zinc/89/76/28/522897628.db2.gz FBYPHBYRVIIHRZ-GOSISDBHSA-N 0 0 440.496 2.303 50 30 IEEARN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)cc1 ZINC000033711715 523461125 /nfs/dbraw/zinc/46/11/25/523461125.db2.gz LDUAWRDQWRJJQC-IWIPYMOSSA-N 0 0 432.484 2.131 50 30 IEEARN COCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@H]12 ZINC000035870361 523920834 /nfs/dbraw/zinc/92/08/34/523920834.db2.gz CPMLUEKTCKHYHM-SIKLNZKXSA-N 0 0 435.484 2.097 50 30 IEEARN Cc1cc(C)cc(NC(=O)CN2CCN(CCNC=C3C(=O)CC(C)(C)CC3=O)CC2)c1 ZINC000100587825 524418651 /nfs/dbraw/zinc/41/86/51/524418651.db2.gz RFZYNRCVJIBQOW-UHFFFAOYSA-N 0 0 440.588 2.291 50 30 IEEARN COc1ccccc1CN1/C(=N/C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000013557696 524445855 /nfs/dbraw/zinc/44/58/55/524445855.db2.gz QDAWNXMJVRJHHS-GSMFSZRYSA-N 0 0 446.550 2.371 50 30 IEEARN Cc1cc(C)n2nc(CCCNC(=O)[C@@H]3CCCN(C(=O)c4ccco4)C3)c(C#N)c2n1 ZINC000040088575 524569826 /nfs/dbraw/zinc/56/98/26/524569826.db2.gz HCRVGMCDUGBLJQ-QGZVFWFLSA-N 0 0 434.500 2.412 50 30 IEEARN COc1cnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)nc1 ZINC000328589821 524902578 /nfs/dbraw/zinc/90/25/78/524902578.db2.gz AZAYSKQEMYXCRV-UHFFFAOYSA-N 0 0 436.490 2.191 50 30 IEEARN C[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)c1ccc(NC(=O)C2CC2)cc1 ZINC000023103105 525098522 /nfs/dbraw/zinc/09/85/22/525098522.db2.gz AXEWDRDBIXTPNT-OAHLLOKOSA-N 0 0 440.525 2.405 50 30 IEEARN C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C1=O ZINC000008751204 525319000 /nfs/dbraw/zinc/31/90/00/525319000.db2.gz FOXGAURFEBLENV-HSZRJFAPSA-N 0 0 434.452 2.320 50 30 IEEARN CSCCCNC(NC[C@H](C)N1CCOCC1)=C(C#N)C(=O)Nc1ccccc1F ZINC000225504921 525380438 /nfs/dbraw/zinc/38/04/38/525380438.db2.gz RCHKJAXFBVJVTC-IRXDYDNUSA-N 0 0 435.569 2.366 50 30 IEEARN Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 ZINC000012861131 525417556 /nfs/dbraw/zinc/41/75/56/525417556.db2.gz OQTASOWNJGDZRS-UHFFFAOYSA-N 0 0 427.526 2.463 50 30 IEEARN Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)c3ccccc3)CC2)cc1 ZINC000013038280 525541908 /nfs/dbraw/zinc/54/19/08/525541908.db2.gz NEEPMIKGFKGBAH-UHFFFAOYSA-N 0 0 426.542 2.248 50 30 IEEARN Cc1ccc(S(=O)(=O)OCCOCCOCCOCCC(=O)OC(C)(C)C)cc1 ZINC000079016636 525620406 /nfs/dbraw/zinc/62/04/06/525620406.db2.gz AAQWIVKRAHBPDM-UHFFFAOYSA-N 0 0 432.535 2.482 50 30 IEEARN COc1cccc(-c2nnn(CC(=O)Nc3c(C#N)c(C)c(C)n3C[C@@H]3CCCO3)n2)c1 ZINC000012930576 525732693 /nfs/dbraw/zinc/73/26/93/525732693.db2.gz KIPSWZWEIWZFBT-SFHVURJKSA-N 0 0 435.488 2.456 50 30 IEEARN C[C@H](OC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O)C(=O)N(CCC#N)c1ccccc1 ZINC000014076188 525882990 /nfs/dbraw/zinc/88/29/90/525882990.db2.gz HRLANAQNEKYNDO-DGGJZMOXSA-N 0 0 440.500 2.366 50 30 IEEARN C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)C(=O)Nc1ccccc1C#N ZINC000012879703 525887300 /nfs/dbraw/zinc/88/73/00/525887300.db2.gz HGUVNHYOTFAYAJ-GFCCVEGCSA-N 0 0 437.424 2.075 50 30 IEEARN C[C@H](OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)Nc1ccc(F)cc1F ZINC000021620639 525892591 /nfs/dbraw/zinc/89/25/91/525892591.db2.gz MZUKAVBTKAIWNP-LBPRGKRZSA-N 0 0 437.424 2.341 50 30 IEEARN Cc1c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cnn1C ZINC000036612379 525906516 /nfs/dbraw/zinc/90/65/16/525906516.db2.gz XYEYXKPPCVQODA-GOSISDBHSA-N 0 0 430.530 2.091 50 30 IEEARN N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN(c3ccccc3O)CC2)CC1 ZINC000095462344 526496366 /nfs/dbraw/zinc/49/63/66/526496366.db2.gz UZXJNNGUHGHPEJ-QFIPXVFZSA-N 0 0 437.519 2.062 50 30 IEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 ZINC000012814881 526748535 /nfs/dbraw/zinc/74/85/35/526748535.db2.gz XRDMFXDQYPEFFC-UHFFFAOYSA-N 0 0 445.508 2.198 50 30 IEEARN O=C(NCc1ccccn1)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000002959196 526763601 /nfs/dbraw/zinc/76/36/01/526763601.db2.gz BIEGLGZFTGEIPR-HZPDHXFCSA-N 0 0 436.946 2.155 50 30 IEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000012377887 526824508 /nfs/dbraw/zinc/82/45/08/526824508.db2.gz ZBFNGPJEYVLQCS-SFHVURJKSA-N 0 0 427.413 2.098 50 30 IEEARN O=C(COC(=O)c1ccccc1O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013140020 526916347 /nfs/dbraw/zinc/91/63/47/526916347.db2.gz XJYVKYUBJIFBLM-UHFFFAOYSA-N 0 0 445.497 2.439 50 30 IEEARN Cn1c2[nH]c(=NN=Cc3ccncc3)n(Cc3cccc4ccccc43)c2c(=O)[nH]c1=O ZINC000025783320 527121847 /nfs/dbraw/zinc/12/18/47/527121847.db2.gz XLIXGHBCJLRQPJ-DHRITJCHSA-N 0 0 425.452 2.466 50 30 IEEARN Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCCCc2[nH]nc(N)c2C#N)cc1 ZINC000012539061 527156983 /nfs/dbraw/zinc/15/69/83/527156983.db2.gz PHSUMYYSUWWUOT-UHFFFAOYSA-N 0 0 427.468 2.234 50 30 IEEARN Cc1nn(CC(=N)NOC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)c(C)c1[N+](=O)[O-] ZINC000036612157 527700967 /nfs/dbraw/zinc/70/09/67/527700967.db2.gz CEJDBIYNHFULFQ-UHFFFAOYSA-N 0 0 429.359 2.016 50 30 IEEARN N#CC1(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CCCCC1 ZINC000009054073 555507711 /nfs/dbraw/zinc/50/77/11/555507711.db2.gz OLUYITJFAKNSKE-UHFFFAOYSA-N 0 0 436.490 2.101 50 30 IEEARN COc1ccc(OC)c([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)c1 ZINC000000869116 555574587 /nfs/dbraw/zinc/57/45/87/555574587.db2.gz STGFOUNZYYYNOY-QGZVFWFLSA-N 0 0 431.448 2.266 50 30 biogenic IEEARN COCCCNC(=O)c1nnn(-c2cccc3c2CCN(c2ncccc2C#N)C3)c1C ZINC000071889520 555725292 /nfs/dbraw/zinc/72/52/92/555725292.db2.gz WAYUBRVCLJQCNK-UHFFFAOYSA-N 0 0 431.500 2.171 50 30 IEEARN Cc1c(C(=O)NC[C@H]2CCCO2)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2 ZINC000071889506 555725375 /nfs/dbraw/zinc/72/53/75/555725375.db2.gz YZBXXAAHQZUEME-LJQANCHMSA-N 0 0 443.511 2.314 50 30 IEEARN CC(C)c1ccc(C=CC(=O)NC(=S)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1 ZINC000002901399 555860651 /nfs/dbraw/zinc/86/06/51/555860651.db2.gz OMSAPTIRIXMRNQ-LFYBBSHMSA-N 0 0 445.570 2.299 50 30 IEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC ZINC000004765724 556010550 /nfs/dbraw/zinc/01/05/50/556010550.db2.gz GSYGUCCAFNGZAZ-YHBQJITHSA-N 0 0 443.496 2.498 50 30 IEEARN COc1ccc(C=Nc2ccccc2N=C(C#N)c2nc3c([nH]2)n(C)c(=O)n(C)c3=O)cc1 ZINC000005351033 556047039 /nfs/dbraw/zinc/04/70/39/556047039.db2.gz UXUSDIMBRIERSJ-RLVZGLCFSA-N 0 0 441.451 2.364 50 30 IEEARN CCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCOc2ccccc2)cc1 ZINC000005356301 556047660 /nfs/dbraw/zinc/04/76/60/556047660.db2.gz UOHVALJGDWUYLM-BUVRLJJBSA-N 0 0 448.483 2.347 50 30 IEEARN COc1cccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)c1 ZINC000006059929 556073486 /nfs/dbraw/zinc/07/34/86/556073486.db2.gz OZGUBQHQKJKTEI-JJIBRWJFSA-N 0 0 443.573 2.421 50 30 IEEARN COc1cccc(CNC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1 ZINC000002688789 556119701 /nfs/dbraw/zinc/11/97/01/556119701.db2.gz AHEAADBKVPQYCV-MSOLQXFVSA-N 0 0 431.539 2.115 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c(C)c1 ZINC000008837133 556226101 /nfs/dbraw/zinc/22/61/01/556226101.db2.gz LYKIJTIDDKRLCO-OAQYLSRUSA-N 0 0 437.496 2.309 50 30 IEEARN CCN(N=Cc1ccc(OC)c(CSc2nnc(C)s2)c1)c1cc(=O)n(C)c(=O)[nH]1 ZINC000014010629 556354795 /nfs/dbraw/zinc/35/47/95/556354795.db2.gz RHSBHHXPCYFXPS-KEBDBYFISA-N 0 0 446.558 2.395 50 30 IEEARN N#Cc1cc([N+](=O)[O-])cnc1N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000032806239 556368495 /nfs/dbraw/zinc/36/84/95/556368495.db2.gz IAABDYNNDDKYFA-UHFFFAOYSA-N 0 0 441.391 2.391 50 30 IEEARN Cc1ccc(S(=O)(=O)N/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 ZINC000032634425 556543010 /nfs/dbraw/zinc/54/30/10/556543010.db2.gz RFYOLCSIDWNRAA-UCQKPKSFSA-N 0 0 440.525 2.121 50 30 IEEARN COc1ccc(Cl)cc1N1/C(=N/C(=O)[C@@H]2CCCO2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000015894512 556562263 /nfs/dbraw/zinc/56/22/63/556562263.db2.gz KTIFXPMXSGDWAX-FLPSZODASA-N 0 0 430.935 2.129 50 30 IEEARN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)cc1 ZINC000033934382 556569731 /nfs/dbraw/zinc/56/97/31/556569731.db2.gz YAUKQBTUZFRWLF-CFRMEGHHSA-N 0 0 432.484 2.245 50 30 IEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OCC(N)=O)cc1 ZINC000016212882 556591146 /nfs/dbraw/zinc/59/11/46/556591146.db2.gz VNXNPNRQFWSUKB-LJQANCHMSA-N 0 0 444.871 2.429 50 30 IEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1 ZINC000013718601 556717756 /nfs/dbraw/zinc/71/77/56/556717756.db2.gz NLUQICGPXCWECC-IBGZPJMESA-N 0 0 444.557 2.399 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc2c(c1)OCO2)c1ccccc1 ZINC000019368564 556746721 /nfs/dbraw/zinc/74/67/21/556746721.db2.gz QLFDSRWNXKEOAX-OAQYLSRUSA-N 0 0 436.464 2.326 50 30 IEEARN CCN(CC)c1ccc(N2/C(=N/C(=O)COC)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000005268872 556760762 /nfs/dbraw/zinc/76/07/62/556760762.db2.gz FJYIXYFSMHGQTP-LGCYAQKOSA-N 0 0 425.576 2.089 50 30 IEEARN COc1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(OC)c(OC)c2)c(OC)c1 ZINC000019644509 556839188 /nfs/dbraw/zinc/83/91/88/556839188.db2.gz ZLKCGQRBXJJIIP-UUYOSTAYSA-N 0 0 446.485 2.424 50 30 IEEARN C=CCn1c(=O)c2sc(N3CCCCC3)nc2n(CC(=O)NC2CCCCC2)c1=O ZINC000033141024 556877152 /nfs/dbraw/zinc/87/71/52/556877152.db2.gz RXFHRQUZCIZQDH-UHFFFAOYSA-N 0 0 431.562 2.245 50 30 IEEARN CCOc1ccccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCCN1CCOCC1 ZINC000046133533 557040181 /nfs/dbraw/zinc/04/01/81/557040181.db2.gz XRSPFJJLBFTBRF-UHFFFAOYSA-N 0 0 440.500 2.344 50 30 IEEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(F)cc2)NCCN2CCOCC2)c1 ZINC000046134474 557041230 /nfs/dbraw/zinc/04/12/30/557041230.db2.gz WXBVYGDXVCVYML-UHFFFAOYSA-N 0 0 428.464 2.142 50 30 IEEARN CCOC(=O)C[C@@H](NC(=O)CSc1nc(N)c(C#N)cc1C#N)c1ccc(OC)cc1 ZINC000098087228 557123910 /nfs/dbraw/zinc/12/39/10/557123910.db2.gz ZTLZEBKMDNWGMV-QGZVFWFLSA-N 0 0 439.497 2.319 50 30 IEEARN CCOc1cc(C#N)ccc1OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000017847105 557126323 /nfs/dbraw/zinc/12/63/23/557126323.db2.gz XFBBOOXJDGHAKG-UHFFFAOYSA-N 0 0 443.525 2.010 50 30 IEEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@]23c2ccccc2N(C)C3=O)cc1F ZINC000024147307 557139019 /nfs/dbraw/zinc/13/90/19/557139019.db2.gz YLAUPUVTAPHFAC-XMMPIXPASA-N 0 0 437.471 2.405 50 30 IEEARN Cn1c2nc(N=NCc3cccnc3)n(Cc3cccc4ccccc43)c2c(=O)[nH]c1=O ZINC000009373684 557144388 /nfs/dbraw/zinc/14/43/88/557144388.db2.gz SERZVSAMNZOPBC-DHRITJCHSA-N 0 0 425.452 2.466 50 30 IEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)COc1ccc(Cl)cc1 ZINC000100875633 557197333 /nfs/dbraw/zinc/19/73/33/557197333.db2.gz YTIXYFASRABVRC-UZYVYHOESA-N 0 0 435.914 2.143 50 30 IEEARN COc1ccc([C@@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)c(OC)c1OC ZINC000018201227 557249737 /nfs/dbraw/zinc/24/97/37/557249737.db2.gz YPPDDFHVWYOIDX-CQSZACIVSA-N 0 0 433.420 2.254 50 30 IEEARN COc1ccc(OCCN2CCN(C(=O)COc3ccc(C#N)cc3OC)CC2)cc1 ZINC000018260286 557254644 /nfs/dbraw/zinc/25/46/44/557254644.db2.gz WKJPHTFWEWELLW-UHFFFAOYSA-N 0 0 425.485 2.177 50 30 IEEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN([C@@H](C(N)=O)c2ccc(Cl)cc2)CC1 ZINC000014197227 557315014 /nfs/dbraw/zinc/31/50/14/557315014.db2.gz SSPJDEVBSXVCNU-MGPUTAFESA-N 0 0 426.904 2.350 50 30 IEEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000102710346 557368172 /nfs/dbraw/zinc/36/81/72/557368172.db2.gz ULXRTPPRKWAGNZ-ACOYQDLFSA-N 0 0 432.885 2.344 50 30 IEEARN COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000102737069 557379512 /nfs/dbraw/zinc/37/95/12/557379512.db2.gz PQQLECRLQSVGDN-LFVOPCPISA-N 0 0 442.516 2.417 50 30 IEEARN COc1cccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)c1 ZINC000102894918 557406128 /nfs/dbraw/zinc/40/61/28/557406128.db2.gz UKNLCPFHLKURGV-WOOAAIBNSA-N 0 0 442.424 2.034 50 30 IEEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)s1 ZINC000102927571 557410405 /nfs/dbraw/zinc/41/04/05/557410405.db2.gz BSPXXXKSHPIBSD-SELCWUDQSA-N 0 0 442.541 2.299 50 30 IEEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)s1 ZINC000102927567 557410473 /nfs/dbraw/zinc/41/04/73/557410473.db2.gz BSPXXXKSHPIBSD-GHNGSUTGSA-N 0 0 442.541 2.299 50 30 IEEARN O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCc2ccccc2C1 ZINC000002686714 562929804 /nfs/dbraw/zinc/92/98/04/562929804.db2.gz JWZOHFRLBBVYHC-MOPGFXCFSA-N 0 0 427.551 2.375 50 30 IEEARN N#Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c1 ZINC000008600828 562955116 /nfs/dbraw/zinc/95/51/16/562955116.db2.gz RUYHMQZFDAXBRS-UHFFFAOYSA-N 0 0 436.493 2.439 50 30 IEEARN N#Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1 ZINC000009492929 562972117 /nfs/dbraw/zinc/97/21/17/562972117.db2.gz BGDUAGKEUPFSFX-UHFFFAOYSA-N 0 0 440.525 2.432 50 30 IEEARN COc1cc(NC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc(OC)c1 ZINC000009530009 562972958 /nfs/dbraw/zinc/97/29/58/562972958.db2.gz BBSIOWPKQSSQSS-ROUUACIJSA-N 0 0 447.538 2.446 50 30 IEEARN N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 ZINC000009636269 562974572 /nfs/dbraw/zinc/97/45/72/562974572.db2.gz XZDPWIQXDJYHLL-UHFFFAOYSA-N 0 0 440.525 2.432 50 30 IEEARN O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCCc1ccccc1 ZINC000009860468 562977583 /nfs/dbraw/zinc/97/75/83/562977583.db2.gz CRHIZOMSEPBTPR-RBUKOAKNSA-N 0 0 429.567 2.078 50 30 IEEARN COc1cccc(CNC(=O)c2ccc(C)c(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)c1 ZINC000009860691 562977643 /nfs/dbraw/zinc/97/76/43/562977643.db2.gz CLTKAVROGPMJGJ-RTBURBONSA-N 0 0 445.566 2.423 50 30 IEEARN CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)C(C(=O)OC)=Nc3nnnn32)ccc1O ZINC000013123458 562984714 /nfs/dbraw/zinc/98/47/14/562984714.db2.gz REJUKMVQJLIIDK-IBGZPJMESA-N 0 0 435.440 2.411 50 30 IEEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3cccnc3)n1C[C@@H]1CCCO1)c2=O ZINC000031936848 563083918 /nfs/dbraw/zinc/08/39/18/563083918.db2.gz IEZPKQRQIUHFHV-WTCKEEEWSA-N 0 0 440.463 2.144 50 30 IEEARN CC(=O)N=C1C=CC(=NC(=O)C2C=CC(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)=CC2)C=C1 ZINC000334157967 568750867 /nfs/dbraw/zinc/75/08/67/568750867.db2.gz CRYKXYVHFBLJHI-SFHVURJKSA-O 0 0 437.519 2.111 50 30 IEEARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCCOc1ccc(C#N)cc1 ZINC000025702614 568775631 /nfs/dbraw/zinc/77/56/31/568775631.db2.gz ROBFRVRVAVMWME-UHFFFAOYSA-N 0 0 442.468 2.374 50 30 IEEARN C=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc32)CC1 ZINC000008739953 568816241 /nfs/dbraw/zinc/81/62/41/568816241.db2.gz FGPLXMGYPPHNRR-UHFFFAOYSA-N 0 0 444.539 2.323 50 30 IEEARN CCCn1c2ccccc2n(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1=O ZINC000012868104 568841595 /nfs/dbraw/zinc/84/15/95/568841595.db2.gz YSHBYZPCOUBDAU-UHFFFAOYSA-N 0 0 439.541 2.049 50 30 IEEARN C=CCn1c(SCC(=O)N2CCOCC2)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000032579267 568866244 /nfs/dbraw/zinc/86/62/44/568866244.db2.gz SJGAANDORBJWFC-CQSZACIVSA-N 0 0 433.509 2.045 50 30 IEEARN COc1ccccc1N1CCN(CC(=O)N2CCC[C@@H](Oc3cc(C#N)ccn3)C2)C1=O ZINC000575613721 568879821 /nfs/dbraw/zinc/87/98/21/568879821.db2.gz SMFSCWUDHJAMOR-GOSISDBHSA-N 0 0 435.484 2.274 50 30 IEEARN CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OCCOC)C1 ZINC000239438972 568911633 /nfs/dbraw/zinc/91/16/33/568911633.db2.gz ZGOMWXWJPHFVKE-CVEARBPZSA-N 0 0 426.473 2.206 50 30 IEEARN C=CCNC(=O)N1CCN([C@@H](C(=O)NCCc2ccc(OC)cc2)C2CCCC2)CC1 ZINC000036310634 568996662 /nfs/dbraw/zinc/99/66/62/568996662.db2.gz MPESIBVRECKKQL-JOCHJYFZSA-N 0 0 428.577 2.426 50 30 IEEARN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000169708922 569078397 /nfs/dbraw/zinc/07/83/97/569078397.db2.gz CVDHRWKLIYGYRO-URFJDIBFSA-N 0 0 432.469 2.289 50 30 IEEARN N#Cc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cn3c2=O)c1 ZINC000065198735 569114989 /nfs/dbraw/zinc/11/49/89/569114989.db2.gz FYBGLUJHTVIRTB-UHFFFAOYSA-N 0 0 445.504 2.163 50 30 IEEARN C=CCn1c(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)nnc1-c1ccoc1C ZINC000009883524 569149954 /nfs/dbraw/zinc/14/99/54/569149954.db2.gz FTQRJXNXXQVOTR-UHFFFAOYSA-N 0 0 443.529 2.313 50 30 IEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006445829 569178426 /nfs/dbraw/zinc/17/84/26/569178426.db2.gz VMNHGYBYMCLAMO-IBGZPJMESA-N 0 0 441.440 2.488 50 30 IEEARN COCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCC2)SC1=S ZINC000002255381 569216806 /nfs/dbraw/zinc/21/68/06/569216806.db2.gz OTOAWCVUHAEFEH-WJDWOHSUSA-N 0 0 432.571 2.403 50 30 IEEARN C[C@@H](C(=O)NC(=O)Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000027538224 569267789 /nfs/dbraw/zinc/26/77/89/569267789.db2.gz AIDPSWNUGHFCGV-KRWDZBQOSA-N 0 0 449.511 2.184 50 30 IEEARN COc1ccc(C(=O)Cc2nc3ccc(C(=O)N4CCOCC4)cc3[nH]c2=O)cc1OC ZINC000020156562 569353754 /nfs/dbraw/zinc/35/37/54/569353754.db2.gz DDPMREZNEOXFCE-AQTBWJFISA-N 0 0 437.452 2.307 50 30 IEEARN N#Cc1cccnc1OC1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 ZINC000096102869 569381899 /nfs/dbraw/zinc/38/18/99/569381899.db2.gz WFISYYTXMUSVLK-UHFFFAOYSA-N 0 0 440.525 2.421 50 30 IEEARN C=CCN1C(=O)[C@@H](C(C)C)NC12CCN(S(=O)(=O)c1cccc3cccnc31)CC2 ZINC000096210904 569386546 /nfs/dbraw/zinc/38/65/46/569386546.db2.gz DFNGNJQCTROCKA-LJQANCHMSA-N 0 0 428.558 2.358 50 30 IEEARN C=CCn1c(=O)c(N2CCC(NC(=O)NCCc3ccccc3)CC2)nc2cccnc21 ZINC000096333369 569396549 /nfs/dbraw/zinc/39/65/49/569396549.db2.gz VLALXBPLIVZHSU-UHFFFAOYSA-N 0 0 432.528 2.488 50 30 IEEARN CCNC(=O)COc1ccc(/C=C\C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC ZINC000096405115 569400647 /nfs/dbraw/zinc/40/06/47/569400647.db2.gz GKWOQNQVHJECAN-SDQBBNPISA-N 0 0 446.525 2.357 50 30 IEEARN CCCNC(=O)CN1CCC(Nc2ncc(I)c(C)c2C#N)CC1 ZINC000225538405 569403737 /nfs/dbraw/zinc/40/37/37/569403737.db2.gz QRTOPEWIDDDVMC-UHFFFAOYSA-N 0 0 441.317 2.269 50 30 IEEARN COc1cccc([C@@H]2[C@@H](C(=O)N3CCN(c4ccc(C#N)nc4)CC3)CC(=O)N2C2CC2)c1 ZINC000225746976 569407903 /nfs/dbraw/zinc/40/79/03/569407903.db2.gz XTVFLZQIKQTMKK-LADGPHEKSA-N 0 0 445.523 2.363 50 30 IEEARN COc1cccc([C@@H]2[C@H](C(=O)N3CCN(c4ccc(C#N)nc4)CC3)CC(=O)N2C2CC2)c1 ZINC000225746922 569407915 /nfs/dbraw/zinc/40/79/15/569407915.db2.gz XTVFLZQIKQTMKK-ISKFKSNPSA-N 0 0 445.523 2.363 50 30 IEEARN CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 ZINC000002644925 569414044 /nfs/dbraw/zinc/41/40/44/569414044.db2.gz LSKOQBKEXGNSMX-UHFFFAOYSA-N 0 0 449.916 2.347 50 30 IEEARN N#CCCN(C(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1)c1ccccc1 ZINC000003286406 569444138 /nfs/dbraw/zinc/44/41/38/569444138.db2.gz BIBPLGBOSAYCDG-UHFFFAOYSA-N 0 0 444.831 2.468 50 30 IEEARN Cc1nnc(N2CCN(C(=O)[C@@H](NC(=O)c3ccc(F)cc3)C(C)C)CC2)c(C#N)c1C ZINC000058439620 569454714 /nfs/dbraw/zinc/45/47/14/569454714.db2.gz SLOYISNXZXOCOP-FQEVSTJZSA-N 0 0 438.507 2.207 50 30 IEEARN CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1 ZINC000008659843 569469760 /nfs/dbraw/zinc/46/97/60/569469760.db2.gz BFNOQUVNQXUYIL-DEDYPNTBSA-N 0 0 431.474 2.466 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000008854757 569479598 /nfs/dbraw/zinc/47/95/98/569479598.db2.gz SSSDNLJIGXAAPT-QGZVFWFLSA-N 0 0 427.369 2.464 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000008854954 569479648 /nfs/dbraw/zinc/47/96/48/569479648.db2.gz SSSDNLJIGXAAPT-KRWDZBQOSA-N 0 0 427.369 2.464 50 30 IEEARN C/C(Cl)=C/Cn1c(N=NC(C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008934239 569487893 /nfs/dbraw/zinc/48/78/93/569487893.db2.gz CKRXNUHPDWIIPI-MIRPHMKXSA-N 0 0 431.840 2.310 50 30 biogenic IEEARN N#Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1 ZINC000040133556 569490437 /nfs/dbraw/zinc/49/04/37/569490437.db2.gz ZBOYFMDSQNVTND-UHFFFAOYSA-N 0 0 425.510 2.277 50 30 IEEARN Cn1c(NN=Cc2ccnc3ccccc23)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C ZINC000008996408 569495762 /nfs/dbraw/zinc/49/57/62/569495762.db2.gz OWLKJEQZOWIRRX-VULFUBBASA-N 0 0 439.479 2.476 50 30 IEEARN COc1cc(OC)c(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000009187284 569510297 /nfs/dbraw/zinc/51/02/97/569510297.db2.gz KTQVUMHQQVFYFY-ZGLRAZNNSA-N 0 0 430.935 2.369 50 30 IEEARN COCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc(OC)c1 ZINC000009222211 569512704 /nfs/dbraw/zinc/51/27/04/569512704.db2.gz IDNOOSXEOROUOU-SZXQPVLSSA-N 0 0 443.463 2.225 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000009436548 569534866 /nfs/dbraw/zinc/53/48/66/569534866.db2.gz XTQUHJPSSYIQDF-GOSISDBHSA-N 0 0 430.388 2.321 50 30 IEEARN O=C(Cc1cccs1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000009450920 569536330 /nfs/dbraw/zinc/53/63/30/569536330.db2.gz OYWBCXJSNRFLAO-PCXBOJNVSA-N 0 0 436.536 2.321 50 30 IEEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1)c1ccc2c(c1)OCO2 ZINC000009486232 569539616 /nfs/dbraw/zinc/53/96/16/569539616.db2.gz XMYMFOZSIAVORK-RIFXBLHOSA-N 0 0 430.507 2.326 50 30 IEEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(Br)cc1 ZINC000009489354 569539950 /nfs/dbraw/zinc/53/99/50/569539950.db2.gz AOBPEVVDRJZMHE-HNNXBMFYSA-N 0 0 446.301 2.407 50 30 IEEARN C[C@H]1C[C@H](C)CN(C(=O)c2cnc3ccc(S(=O)(=O)N(C)CCC#N)cc3c2O)C1 ZINC000009495524 569541077 /nfs/dbraw/zinc/54/10/77/569541077.db2.gz JHPBHRPXXTWBEB-GJZGRUSLSA-N 0 0 430.530 2.180 50 30 IEEARN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(OC)c(OC)c1 ZINC000009556731 569546854 /nfs/dbraw/zinc/54/68/54/569546854.db2.gz FYTVLKXIRDHQFJ-VAWZGJIGSA-N 0 0 432.469 2.202 50 30 IEEARN COc1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009580186 569548725 /nfs/dbraw/zinc/54/87/25/569548725.db2.gz RFONJIXBOMSLBV-HTSCIXTASA-N 0 0 432.523 2.376 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)[C@@H]1CCCO1 ZINC000009581046 569549133 /nfs/dbraw/zinc/54/91/33/569549133.db2.gz WJGSJRXISYOYFK-PIHVTJDLSA-N 0 0 445.360 2.230 50 30 IEEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 ZINC000009581094 569549147 /nfs/dbraw/zinc/54/91/47/569549147.db2.gz IAKXZFLSAKKFCH-PWQQTYEBSA-N 0 0 444.534 2.302 50 30 IEEARN Cc1cc(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n2c3ccccc3nc2c1C#N ZINC000009662216 569557099 /nfs/dbraw/zinc/55/70/99/569557099.db2.gz MWYATASVDZBSDL-CQSZACIVSA-N 0 0 428.539 2.405 50 30 IEEARN N#Cc1ccc(OCC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 ZINC000009703799 569561367 /nfs/dbraw/zinc/56/13/67/569561367.db2.gz RBOFEORNKGPDHB-UHFFFAOYSA-N 0 0 426.432 2.464 50 30 IEEARN C=CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000009827531 569569687 /nfs/dbraw/zinc/56/96/87/569569687.db2.gz LEKZQRHGJXBLAH-UHFFFAOYSA-N 0 0 444.435 2.307 50 30 IEEARN CCCCN1C(=O)C(=O)C2=C(c3ccc(Cl)cc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@]213 ZINC000009972058 569576317 /nfs/dbraw/zinc/57/63/17/569576317.db2.gz FSFJSHVOCARFOJ-GMAHTHKFSA-N 0 0 441.867 2.028 50 30 IEEARN CC(C)CCn1c(N=NCc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000010103104 569577807 /nfs/dbraw/zinc/57/78/07/569577807.db2.gz AOHFYGDHOWHJLS-UHFFFAOYSA-N 0 0 449.309 2.384 50 30 IEEARN C#CCN1c2ccc(C)cc2[C@@]2(CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc32)C1=O ZINC000095475611 518272140 /nfs/dbraw/zinc/27/21/40/518272140.db2.gz BFDBFKWPOVNVDY-HSZRJFAPSA-N 0 0 438.451 2.413 50 30 IEEARN C#Cc1cccc(NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)COc2ccccc2)c1 ZINC000040152004 518362834 /nfs/dbraw/zinc/36/28/34/518362834.db2.gz XGUSAZSFTAOFHG-HXUWFJFHSA-N 0 0 439.537 2.040 50 30 IEEARN C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)Cn3c4ccccc4oc3=O)CC2)C1=O ZINC000012183657 518602358 /nfs/dbraw/zinc/60/23/58/518602358.db2.gz HMICXRUHZQLVFY-HSZRJFAPSA-N 0 0 440.500 2.110 50 30 IEEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CCOC)C(=S)NCC ZINC000036032138 518794047 /nfs/dbraw/zinc/79/40/47/518794047.db2.gz JHAXBYOKHJOEHZ-UHFFFAOYSA-N 0 0 436.603 2.386 50 30 IEEARN CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O ZINC000100239435 518838075 /nfs/dbraw/zinc/83/80/75/518838075.db2.gz XVJBCWSNHLGDLQ-OAHLLOKOSA-N 0 0 434.445 2.011 50 30 IEEARN C=CCN1C(=O)N[C@H](c2ccccc2C)C(C(=O)OCC)=C1CN1CCN(C(C)=O)CC1 ZINC000035991312 518840610 /nfs/dbraw/zinc/84/06/10/518840610.db2.gz OBSCKIYFGOABSQ-JOCHJYFZSA-N 0 0 440.544 2.229 50 30 IEEARN C=CCN1C2=C(C(=O)N(CC(=O)NCCc3ccccn3)C2)[C@H](c2cccc(C)c2)NC1=O ZINC000035965573 518854346 /nfs/dbraw/zinc/85/43/46/518854346.db2.gz OHWNQUBWSJCGRS-QHCPKHFHSA-N 0 0 445.523 2.098 50 30 IEEARN C=CCNC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2cccc3cc(C)cnc32)CC1 ZINC000023552708 518913420 /nfs/dbraw/zinc/91/34/20/518913420.db2.gz QZNOJPGASABCHO-MRXNPFEDSA-N 0 0 445.541 2.178 50 30 IEEARN C=CCn1c(C)nnc1SCC(=O)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 ZINC000012855349 519173162 /nfs/dbraw/zinc/17/31/62/519173162.db2.gz SGVFYEXKSSLFKB-AWEZNQCLSA-N 0 0 426.589 2.142 50 30 IEEARN C=CCn1c(N2CCN(Cc3c(Cl)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952548 519195777 /nfs/dbraw/zinc/19/57/77/519195777.db2.gz HHQJCRXLACFPLC-UHFFFAOYSA-N 0 0 449.342 2.238 50 30 IEEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000012761863 519252225 /nfs/dbraw/zinc/25/22/25/519252225.db2.gz NACFNLMHPRGTRK-ZFWWWQNUSA-N 0 0 431.543 2.357 50 30 IEEARN C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C#N)c2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000012761846 519257067 /nfs/dbraw/zinc/25/70/67/519257067.db2.gz NACFNLMHPRGTRK-UKRRQHHQSA-N 0 0 431.543 2.357 50 30 IEEARN CCOC(=O)C1=C(CN2CCN(CCC#N)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000022917717 520513723 /nfs/dbraw/zinc/51/37/23/520513723.db2.gz IRVQBFFDIRCLON-LJQANCHMSA-N 0 0 431.924 2.042 50 30 IEEARN CCOc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1 ZINC000012551641 520854450 /nfs/dbraw/zinc/85/44/50/520854450.db2.gz GZAHIAQOZLWZOF-ZVHZXABRSA-N 0 0 432.484 2.327 50 30 IEEARN CCCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2ccccc2C#N)c(=O)[nH]c1=O ZINC000012753962 521368015 /nfs/dbraw/zinc/36/80/15/521368015.db2.gz IXHUGUPCLYLZKG-UHFFFAOYSA-N 0 0 447.495 2.403 50 30 IEEARN CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(C(=O)OCC#N)cc2)c1 ZINC000032866061 521982807 /nfs/dbraw/zinc/98/28/07/521982807.db2.gz BXSMJUDAGYREQQ-UHFFFAOYSA-N 0 0 435.889 2.201 50 30 IEEARN COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OCC(=O)N1CCOCC1 ZINC000013286400 521989824 /nfs/dbraw/zinc/98/98/24/521989824.db2.gz VGOQZEKCBWYYJN-HYARGMPZSA-N 0 0 428.514 2.253 50 30 IEEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(OC)c1 ZINC000008994153 522054878 /nfs/dbraw/zinc/05/48/78/522054878.db2.gz DUQKTQLONSFLBV-QGZVFWFLSA-N 0 0 431.448 2.357 50 30 IEEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000013625177 522897173 /nfs/dbraw/zinc/89/71/73/522897173.db2.gz FJZXJAINKNIDOC-INIZCTEOSA-N 0 0 425.441 2.194 50 30 IEEARN COC(=O)C1CCN(C(=O)COC(=O)c2ccccc2NC=CC(=O)C(F)(F)F)CC1 ZINC000040024195 522910813 /nfs/dbraw/zinc/91/08/13/522910813.db2.gz UGHCAUWAVVPRFB-RMKNXTFCSA-N 0 0 442.390 2.312 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1 ZINC000012416273 523552919 /nfs/dbraw/zinc/55/29/19/523552919.db2.gz CVWQTUYJMCNYMP-NRFANRHFSA-N 0 0 437.496 2.391 50 30 IEEARN CN(C(=O)CN1C(=O)N[C@@](C)(CCc2ccc3c(c2)OCO3)C1=O)C1(C#N)CCCCC1 ZINC000058294889 523816238 /nfs/dbraw/zinc/81/62/38/523816238.db2.gz VTOGKOIOFNXLRL-QFIPXVFZSA-N 0 0 440.500 2.343 50 30 IEEARN CN(C(=O)CN1C(=O)N[C@](C)(CCc2ccc3c(c2)OCO3)C1=O)C1(C#N)CCCCC1 ZINC000058294892 523817088 /nfs/dbraw/zinc/81/70/88/523817088.db2.gz VTOGKOIOFNXLRL-JOCHJYFZSA-N 0 0 440.500 2.343 50 30 IEEARN CN1CCCc2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)N=C4CCCN4)cc3)cc21 ZINC000095466327 523864712 /nfs/dbraw/zinc/86/47/12/523864712.db2.gz RBCKXHJQNXPHMX-UHFFFAOYSA-N 0 0 448.570 2.340 50 30 IEEARN Cc1ccc(C)c(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)c1 ZINC000012792670 524191814 /nfs/dbraw/zinc/19/18/14/524191814.db2.gz MIDOVAXJTSMQBK-INIZCTEOSA-N 0 0 429.498 2.414 50 30 IEEARN C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000022804246 524288367 /nfs/dbraw/zinc/28/83/67/524288367.db2.gz XVBQRJGOSISYCJ-HNNXBMFYSA-N 0 0 437.569 2.352 50 30 IEEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1 ZINC000013691360 524297010 /nfs/dbraw/zinc/29/70/10/524297010.db2.gz PQJDRDOSMHZRMK-FQEVSTJZSA-N 0 0 441.459 2.140 50 30 IEEARN Cc1ccc(CCNC(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 ZINC000009860533 524326682 /nfs/dbraw/zinc/32/66/82/524326682.db2.gz XELXKGWYBRYUJB-UXHICEINSA-N 0 0 443.594 2.386 50 30 IEEARN Cc1ccc(CCNC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1 ZINC000009860351 524334366 /nfs/dbraw/zinc/33/43/66/524334366.db2.gz ZGRIUUAWQWWHBS-MOPGFXCFSA-N 0 0 429.567 2.457 50 30 IEEARN COc1ccccc1N(CCC#N)C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O ZINC000003286588 524528685 /nfs/dbraw/zinc/52/86/85/524528685.db2.gz VQPAMVHLIYDCHW-HSZRJFAPSA-N 0 0 434.452 2.172 50 30 IEEARN COc1ccc(NC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)c(OC)c1 ZINC000020618088 524630404 /nfs/dbraw/zinc/63/04/04/524630404.db2.gz AFGJIWNPBVDDEM-SJLPKXTDSA-N 0 0 447.538 2.446 50 30 IEEARN COc1ccc(NC(=S)N/N=C2/c3ccccc3N(CN3CCOCC3)C2=O)cc1 ZINC000001050131 524664226 /nfs/dbraw/zinc/66/42/26/524664226.db2.gz IPEALRQWVZVBPO-NMWGTECJSA-N 0 0 425.514 2.022 50 30 IEEARN COc1ccc(S(=O)(=O)N=C(N)NCCc2c(C)[nH]c3ccc(F)cc32)cc1OC ZINC000022625375 524997140 /nfs/dbraw/zinc/99/71/40/524997140.db2.gz GDXHQCSKTSVGRK-UHFFFAOYSA-N 0 0 434.493 2.468 50 30 IEEARN COc1ccc(S(=O)(=O)N/N=C2\C(=O)Nc3cccc(Br)c32)cc1OC ZINC000013331958 525018157 /nfs/dbraw/zinc/01/81/57/525018157.db2.gz YRIPHBPEAPSUAT-UHFFFAOYSA-N 0 0 440.275 2.101 50 30 IEEARN COc1ccc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)c(OC)c1OC ZINC000018201225 525395966 /nfs/dbraw/zinc/39/59/66/525395966.db2.gz YPPDDFHVWYOIDX-AWEZNQCLSA-N 0 0 433.420 2.254 50 30 IEEARN Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)ONC(=N)c2ccc(Cl)cc2)cc1 ZINC000012655346 525518400 /nfs/dbraw/zinc/51/84/00/525518400.db2.gz XAAKBJZBJRHORA-INIZCTEOSA-N 0 0 435.889 2.192 50 30 IEEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2C[C@@H](C(N)=O)Oc3ccccc32)c1C#N ZINC000012561224 525686378 /nfs/dbraw/zinc/68/63/78/525686378.db2.gz LHUFMEGTYLDAQP-FQEVSTJZSA-N 0 0 433.468 2.309 50 30 IEEARN C[C@H](OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)C(=O)Nc1ccccc1C#N ZINC000012879712 525881981 /nfs/dbraw/zinc/88/19/81/525881981.db2.gz HGUVNHYOTFAYAJ-LBPRGKRZSA-N 0 0 437.424 2.075 50 30 IEEARN C[C@@H](OC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000021227248 525885358 /nfs/dbraw/zinc/88/53/58/525885358.db2.gz KRICYFSQNDVKPH-JATZPVMKSA-N 0 0 441.406 2.013 50 30 IEEARN COc1cccc(CN2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009187537 525925934 /nfs/dbraw/zinc/92/59/34/525925934.db2.gz YZHLEDGTSBGAOD-DQBSXFRDSA-N 0 0 446.550 2.371 50 30 IEEARN N#CC1(NC(=O)CN2C(=O)C(=O)N(C34CC5CC(CC(C5)C3)C4)C2=O)CCCCCC1 ZINC000012740666 526433794 /nfs/dbraw/zinc/43/37/94/526433794.db2.gz AJAJDWRWIALWTG-UHFFFAOYSA-N 0 0 426.517 2.479 50 30 IEEARN N#Cc1ccc(CN2CCN(C(=O)NCc3ccc(CN4CCOCC4)cc3)CC2)cc1 ZINC000022436413 526614115 /nfs/dbraw/zinc/61/41/15/526614115.db2.gz OYAQWFQONXOCGT-UHFFFAOYSA-N 0 0 433.556 2.418 50 30 IEEARN N#Cc1ccc(S(=O)(=O)N2CCN([C@H](C(=O)N3CCCC3)c3ccccc3)CC2)cc1 ZINC000035388243 526681256 /nfs/dbraw/zinc/68/12/56/526681256.db2.gz QOIVJKPNESBDPI-QFIPXVFZSA-N 0 0 438.553 2.228 50 30 IEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000012377886 526824964 /nfs/dbraw/zinc/82/49/64/526824964.db2.gz ZBFNGPJEYVLQCS-GOSISDBHSA-N 0 0 427.413 2.098 50 30 IEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc2c(c1)OCO2 ZINC000085412619 526833200 /nfs/dbraw/zinc/83/32/00/526833200.db2.gz VGXMDBIBVLERGJ-IBGZPJMESA-N 0 0 442.493 2.387 50 30 IEEARN O=C(COc1cc(F)ccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000013138824 526945153 /nfs/dbraw/zinc/94/51/53/526945153.db2.gz SUUHPIJYNGAWTG-UHFFFAOYSA-N 0 0 436.421 2.222 50 30 IEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102526260 526951790 /nfs/dbraw/zinc/95/17/90/526951790.db2.gz IQNFDILSXQNFSS-GHNGSUTGSA-N 0 0 443.481 2.410 50 30 IEEARN Cn1c2nc(N=NCc3ccc(Cl)cc3)n(C[C@H](O)c3ccccc3)c2c(=O)[nH]c1=O ZINC000009089463 527119960 /nfs/dbraw/zinc/11/99/60/527119960.db2.gz WKUOUTRHGDGJQO-IMQYADFFSA-N 0 0 438.875 2.256 50 30 IEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1 ZINC000013685232 527607187 /nfs/dbraw/zinc/60/71/87/527607187.db2.gz NEVZGRUIJXPPOY-GOSISDBHSA-N 0 0 430.530 2.009 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1)c1ccc2c(c1)OCO2 ZINC000009486237 527661571 /nfs/dbraw/zinc/66/15/71/527661571.db2.gz XMYMFOZSIAVORK-DJCGZYENSA-N 0 0 430.507 2.326 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F)[C@H]1CCCO1 ZINC000105350943 527662794 /nfs/dbraw/zinc/66/27/94/527662794.db2.gz CFVLYUWEGWPWNV-BOSFGOSBSA-N 0 0 434.461 2.486 50 30 IEEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1 ZINC000000905880 555581981 /nfs/dbraw/zinc/58/19/81/555581981.db2.gz CLOCOXWERSSZQD-HXUWFJFHSA-N 0 0 442.468 2.207 50 30 IEEARN CC(=O)Nc1ccc([C@H](O)C(=NNC(N)=S)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 ZINC000005398656 556050382 /nfs/dbraw/zinc/05/03/82/556050382.db2.gz VJVZKOODAXASNT-HAWKZNDISA-N 0 0 444.904 2.218 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1 ZINC000008438660 556174657 /nfs/dbraw/zinc/17/46/57/556174657.db2.gz ZZTJHJODWKZQHM-NRFANRHFSA-N 0 0 437.496 2.391 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000009130718 556248796 /nfs/dbraw/zinc/24/87/96/556248796.db2.gz XMDLPFIPOABZJL-LJQANCHMSA-N 0 0 443.452 2.292 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000009130719 556248890 /nfs/dbraw/zinc/24/88/90/556248890.db2.gz XMDLPFIPOABZJL-IBGZPJMESA-N 0 0 443.452 2.292 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)c1ccc2c(c1)OCO2 ZINC000013730487 556295585 /nfs/dbraw/zinc/29/55/85/556295585.db2.gz FJPKCEIJFJMZNH-KJODZNIWSA-N 0 0 444.534 2.369 50 30 IEEARN CCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000032745462 556315315 /nfs/dbraw/zinc/31/53/15/556315315.db2.gz UMPZBTUHLZBVIT-UHFFFAOYSA-N 0 0 439.468 2.117 50 30 IEEARN C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000022926192 556339169 /nfs/dbraw/zinc/33/91/69/556339169.db2.gz XVBQRJGOSISYCJ-OAHLLOKOSA-N 0 0 437.569 2.352 50 30 IEEARN Cc1cnc2c(cccc2S(=O)(=O)N2CCN(c3ncc([N+](=O)[O-])cc3C#N)CC2)c1 ZINC000032830026 556416808 /nfs/dbraw/zinc/41/68/08/556416808.db2.gz UTDRXGDNJNWFFH-UHFFFAOYSA-N 0 0 438.469 2.229 50 30 IEEARN CN(C)c1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000015890545 556561577 /nfs/dbraw/zinc/56/15/77/556561577.db2.gz DLSFOPHBFKHDCH-DQBSXFRDSA-N 0 0 445.566 2.433 50 30 IEEARN Cc1ccc(C(=O)Nc2nn(C(C)(C)C)cc2C#N)cc1S(=O)(=O)N1CCOCC1 ZINC000072308002 556563731 /nfs/dbraw/zinc/56/37/31/556563731.db2.gz CJVZUWBDIUUVEV-UHFFFAOYSA-N 0 0 431.518 2.091 50 30 IEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OCC(N)=O)cc1 ZINC000016212879 556590897 /nfs/dbraw/zinc/59/08/97/556590897.db2.gz VNXNPNRQFWSUKB-IBGZPJMESA-N 0 0 444.871 2.429 50 30 IEEARN C=CCNC(=O)c1ccc(CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1 ZINC000011771002 556654425 /nfs/dbraw/zinc/65/44/25/556654425.db2.gz CERDAQHRVLJEHE-UHFFFAOYSA-N 0 0 435.933 2.436 50 30 IEEARN CSc1nc2nc(C)c(CC(=O)OCC(=O)N(CCC#N)c3ccccc3)c(C)n2n1 ZINC000019614052 556831575 /nfs/dbraw/zinc/83/15/75/556831575.db2.gz YRLSAKJDHQCZMH-UHFFFAOYSA-N 0 0 438.513 2.496 50 30 IEEARN CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)ccc1O ZINC000019923500 556944277 /nfs/dbraw/zinc/94/42/77/556944277.db2.gz LXWCNVKXZFIYBZ-GOSISDBHSA-N 0 0 433.482 2.440 50 30 IEEARN C[C@H]1CN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)C[C@H](C)O1 ZINC000100870774 557193909 /nfs/dbraw/zinc/19/39/09/557193909.db2.gz KKZSFDBVMYHTQI-STQMWFEESA-N 0 0 432.523 2.426 50 30 IEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc2c(c1)OCCO2 ZINC000100874772 557197061 /nfs/dbraw/zinc/19/70/61/557197061.db2.gz OHMZCYPPHCWELT-VZCXRCSSSA-N 0 0 431.495 2.049 50 30 IEEARN N#CCCN(CCC#N)C(=O)COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1 ZINC000011517554 557229796 /nfs/dbraw/zinc/22/97/96/557229796.db2.gz RHBNTCAHIBUPHM-UHFFFAOYSA-N 0 0 434.452 2.408 50 30 IEEARN COC(=O)c1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1 ZINC000100415975 557260106 /nfs/dbraw/zinc/26/01/06/557260106.db2.gz ODPZLKBUAACTQH-MRXNPFEDSA-N 0 0 429.432 2.036 50 30 IEEARN CC1(C)CC(=O)C(=CNCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C(=O)C1 ZINC000100570302 557265108 /nfs/dbraw/zinc/26/51/08/557265108.db2.gz OXCGAYAMCIRMCL-UHFFFAOYSA-N 0 0 431.964 2.458 50 30 IEEARN CCN(CC)c1ccc(N2/C(=N\C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319308 557273154 /nfs/dbraw/zinc/27/31/54/557273154.db2.gz FJYIXYFSMHGQTP-NNGLLJABSA-N 0 0 425.576 2.089 50 30 IEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(Cn2nc(-c3ccco3)oc2=S)CC1 ZINC000023385134 557352144 /nfs/dbraw/zinc/35/21/44/557352144.db2.gz NYAVJDSYWQZNCV-UHFFFAOYSA-N 0 0 431.499 2.301 50 30 IEEARN COc1cccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000102598561 557357449 /nfs/dbraw/zinc/35/74/49/557357449.db2.gz YZHLEDGTSBGAOD-YTCPRFGJSA-N 0 0 446.550 2.371 50 30 IEEARN COc1ccccc1CN1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000102673743 557363149 /nfs/dbraw/zinc/36/31/49/557363149.db2.gz QDAWNXMJVRJHHS-AEZKDZDTSA-N 0 0 446.550 2.371 50 30 IEEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 ZINC000102716255 557374889 /nfs/dbraw/zinc/37/48/89/557374889.db2.gz IAKXZFLSAKKFCH-JETITXFFSA-N 0 0 444.534 2.302 50 30 IEEARN COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102748213 557378856 /nfs/dbraw/zinc/37/88/56/557378856.db2.gz WIPPJOWVTOZNNO-YDJIHCHBSA-N 0 0 426.517 2.419 50 30 IEEARN COc1ccccc1[C@H]1C(C(=O)c2ccco2)=C(O)C(=O)N1CCCN1CCOCC1 ZINC000102859512 557399474 /nfs/dbraw/zinc/39/94/74/557399474.db2.gz DTFNFPKFMPJLJM-NHFXJNLRSA-N 0 0 426.469 2.432 50 30 IEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c1 ZINC000102861841 557402256 /nfs/dbraw/zinc/40/22/56/557402256.db2.gz HADGZAKNKJHDMS-JBCNATCCSA-N 0 0 437.496 2.234 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1OC ZINC000102880754 557407717 /nfs/dbraw/zinc/40/77/17/557407717.db2.gz SPZRAXXXIHUDLE-YDJIHCHBSA-N 0 0 442.468 2.051 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1F)c1cccc([N+](=O)[O-])c1 ZINC000102886031 557409431 /nfs/dbraw/zinc/40/94/31/557409431.db2.gz OIDRTGZOXLVDPE-GHNGSUTGSA-N 0 0 430.388 2.165 50 30 IEEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NCCCN1CCOCC1 ZINC000012421168 557837779 /nfs/dbraw/zinc/83/77/79/557837779.db2.gz JFRNXAXZZHFDLE-UHFFFAOYSA-N 0 0 445.545 2.132 50 30 IEEARN C=CCn1c(=O)c2c(ncn2CC(=O)c2cccc(OC)c2)n(-c2cccc(OC)c2)c1=O ZINC000034693334 557848987 /nfs/dbraw/zinc/84/89/87/557848987.db2.gz FQYPRVPXASDREA-UHFFFAOYSA-N 0 0 446.463 2.435 50 30 IEEARN O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000009449975 562971408 /nfs/dbraw/zinc/97/14/08/562971408.db2.gz ZLSCFQFTIAYTIY-DQBSXFRDSA-N 0 0 430.551 2.405 50 30 IEEARN COc1cccc(CNC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1 ZINC000009529931 562972948 /nfs/dbraw/zinc/97/29/48/562972948.db2.gz AHEAADBKVPQYCV-ZWKOTPCHSA-N 0 0 431.539 2.115 50 30 IEEARN Cc1ccc(CCNC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 ZINC000009529857 562972964 /nfs/dbraw/zinc/97/29/64/562972964.db2.gz IAKYVUNJEWPGIC-RBUKOAKNSA-N 0 0 429.567 2.457 50 30 IEEARN O=C(NCc1ccccn1)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000009529936 562972974 /nfs/dbraw/zinc/97/29/74/562972974.db2.gz BIEGLGZFTGEIPR-HOTGVXAUSA-N 0 0 436.946 2.155 50 30 IEEARN COc1cccc(CNC(=O)c2ccc(C)c(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)c1 ZINC000009860689 562977628 /nfs/dbraw/zinc/97/76/28/562977628.db2.gz CLTKAVROGPMJGJ-MOPGFXCFSA-N 0 0 445.566 2.423 50 30 IEEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](CNS(=O)(=O)c3cccs3)C2)o1 ZINC000012373551 562981889 /nfs/dbraw/zinc/98/18/89/562981889.db2.gz VPXLYCDQZHKCFN-OAHLLOKOSA-N 0 0 436.555 2.294 50 30 IEEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3cccnc3)n1C[C@H]1CCCO1)c2=O ZINC000031936850 563083919 /nfs/dbraw/zinc/08/39/19/563083919.db2.gz IEZPKQRQIUHFHV-XQTMCRIDSA-N 0 0 440.463 2.144 50 30 IEEARN CCN(CC)S(=O)(=O)c1ccc(CNC(=O)COc2ccc(C#N)cc2OC)cc1 ZINC000019016089 568633921 /nfs/dbraw/zinc/63/39/21/568633921.db2.gz BMUURJSRTKUODX-UHFFFAOYSA-N 0 0 431.514 2.293 50 30 IEEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000257356901 568731600 /nfs/dbraw/zinc/73/16/00/568731600.db2.gz KYVZRGYRHWSJFB-IEGOOFPJSA-N 0 0 434.504 2.467 50 30 IEEARN Cc1ccc(S(=O)(=O)OCC[C@@H]2CN(C(=O)OC(C)(C)C)CCS2(=O)=O)cc1 ZINC000263623809 568737395 /nfs/dbraw/zinc/73/73/95/568737395.db2.gz KWQFKZMKTBPUSQ-MRXNPFEDSA-N 0 0 433.548 2.125 50 30 IEEARN CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1 ZINC000003320115 568745990 /nfs/dbraw/zinc/74/59/90/568745990.db2.gz HWBLWEXYCULNCJ-UHFFFAOYSA-N 0 0 433.511 2.202 50 30 IEEARN CC(=O)C1C=CC(=NC(=O)c2cc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)ccc2F)C=C1 ZINC000334158132 568750941 /nfs/dbraw/zinc/75/09/41/568750941.db2.gz SFTZKBWGBOHKDZ-INIZCTEOSA-N 0 0 439.486 2.326 50 30 IEEARN CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1sc2c(c1C#N)CCCC2 ZINC000085421474 568819649 /nfs/dbraw/zinc/81/96/49/568819649.db2.gz WKGMMRVPPZVTGB-UHFFFAOYSA-N 0 0 447.538 2.310 50 30 IEEARN O=C(C#Cc1ccccc1)N1CCC2(C[C@H]2C(=O)N2CCN(c3ccccn3)CC2)CC1 ZINC000012150103 568821470 /nfs/dbraw/zinc/82/14/70/568821470.db2.gz PJAQJMOGQYOVDZ-QFIPXVFZSA-N 0 0 428.536 2.411 50 30 IEEARN C=CCOc1ccccc1CN1C[C@H](n2cnnn2)C[C@H]1C(=O)NCCc1ccccc1 ZINC000014990480 568827814 /nfs/dbraw/zinc/82/78/14/568827814.db2.gz LKJTWIOGQRJSDZ-YADHBBJMSA-N 0 0 432.528 2.412 50 30 IEEARN C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(N)cc1 ZINC000016769893 568830429 /nfs/dbraw/zinc/83/04/29/568830429.db2.gz JEEVRNDBNBWZDJ-UHFFFAOYSA-N 0 0 444.542 2.092 50 30 IEEARN C=CCNC(=O)c1cc(-c2ccccn2)nc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000006328138 568892591 /nfs/dbraw/zinc/89/25/91/568892591.db2.gz CAUOYNXLSCQVIT-UHFFFAOYSA-N 0 0 438.509 2.234 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1)[C@H]1CCCO1 ZINC000245329494 568915290 /nfs/dbraw/zinc/91/52/90/568915290.db2.gz ZQQMDVTXFHNMRT-BSYAPOIXSA-N 0 0 445.360 2.230 50 30 IEEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c1C#N ZINC000036385107 569093010 /nfs/dbraw/zinc/09/30/10/569093010.db2.gz IXDZJRREFLWQDM-SFHVURJKSA-N 0 0 439.516 2.145 50 30 IEEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c1C#N ZINC000036385108 569093027 /nfs/dbraw/zinc/09/30/27/569093027.db2.gz IXDZJRREFLWQDM-GOSISDBHSA-N 0 0 439.516 2.145 50 30 IEEARN N#Cc1cccc(CN2N=C(C(=O)N3CCOCC3)S(=O)(=O)c3cc(Cl)ccc32)c1 ZINC000065183401 569113842 /nfs/dbraw/zinc/11/38/42/569113842.db2.gz IAFROPAKPVIMTK-UHFFFAOYSA-N 0 0 444.900 2.178 50 30 IEEARN C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 ZINC000170596496 569142151 /nfs/dbraw/zinc/14/21/51/569142151.db2.gz SCULMBVBRVTHDB-INIZCTEOSA-N 0 0 431.456 2.394 50 30 IEEARN CCn1cnc2c1nc(N1CCN(C(=O)[C@@H]3CCCO3)CC1)nc2Nc1cccc(C#N)c1 ZINC000170621899 569147782 /nfs/dbraw/zinc/14/77/82/569147782.db2.gz AVILMPYBZIPLEV-SFHVURJKSA-N 0 0 446.515 2.289 50 30 IEEARN CC(C)NS(=O)(=O)c1ccc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1 ZINC000014414960 569158920 /nfs/dbraw/zinc/15/89/20/569158920.db2.gz BYPYYBPVAXRICX-UHFFFAOYSA-N 0 0 427.530 2.495 50 30 IEEARN COC(=O)[C@]1(C#N)[C@H](c2cccc(Cl)c2Cl)[C@@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21 ZINC000252441497 569183667 /nfs/dbraw/zinc/18/36/67/569183667.db2.gz YVKGSHONDCACAF-MQJTVSLUSA-N 0 0 434.279 2.341 50 30 IEEARN COc1nc(N=NCc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)nc(N2CCOCC2)n1 ZINC000252616676 569197615 /nfs/dbraw/zinc/19/76/15/569197615.db2.gz KDKQYRIZAAUJRK-UHFFFAOYSA-N 0 0 425.405 2.331 50 30 IEEARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccncc1 ZINC000252672019 569209997 /nfs/dbraw/zinc/20/99/97/569209997.db2.gz OYEAGUBZVWSTGQ-UHFFFAOYSA-N 0 0 428.452 2.084 50 30 IEEARN CC(C)OCCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=NC(=O)c1cccnc1 ZINC000252675939 569210266 /nfs/dbraw/zinc/21/02/66/569210266.db2.gz VNAXPQIXIJDGNJ-UHFFFAOYSA-N 0 0 442.479 2.472 50 30 IEEARN C[C@H](C(=O)NC(=O)Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000027538222 569267823 /nfs/dbraw/zinc/26/78/23/569267823.db2.gz AIDPSWNUGHFCGV-QGZVFWFLSA-N 0 0 449.511 2.184 50 30 IEEARN CC(C)OCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccnc1 ZINC000009158644 569293954 /nfs/dbraw/zinc/29/39/54/569293954.db2.gz VNAXPQIXIJDGNJ-SGWCAAJKSA-N 0 0 442.479 2.472 50 30 IEEARN CCOC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O ZINC000012809431 569304900 /nfs/dbraw/zinc/30/49/00/569304900.db2.gz FVOTXCOVCOYTTD-HXUWFJFHSA-N 0 0 426.454 2.202 50 30 IEEARN C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)C1=O ZINC000013039326 569307579 /nfs/dbraw/zinc/30/75/79/569307579.db2.gz NGMKHEVTGJXXPO-OAQYLSRUSA-N 0 0 449.858 2.198 50 30 IEEARN CC(C)N(C(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1 ZINC000013039123 569307619 /nfs/dbraw/zinc/30/76/19/569307619.db2.gz DMIVNYSOWLYFAL-UHFFFAOYSA-N 0 0 426.542 2.306 50 30 IEEARN N#Cc1cnc(N2CCOCC2)nc1NC(=O)CSc1nnc(-c2cccs2)o1 ZINC000019796939 569329172 /nfs/dbraw/zinc/32/91/72/569329172.db2.gz WESVYUGTWLLMBH-UHFFFAOYSA-N 0 0 429.487 2.027 50 30 IEEARN CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc(N)c(C#N)cc1C#N ZINC000020167572 569353850 /nfs/dbraw/zinc/35/38/50/569353850.db2.gz ICQMYBJYTUKVPZ-UHFFFAOYSA-N 0 0 428.474 2.022 50 30 IEEARN Cc1ccc(C#N)cc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1Br ZINC000095959568 569376937 /nfs/dbraw/zinc/37/69/37/569376937.db2.gz CFHOHKIQQZXSFK-UHFFFAOYSA-N 0 0 430.305 2.077 50 30 IEEARN COc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(C#N)cc5)c(=O)n4ccn3n2)cc1 ZINC000096322594 569394811 /nfs/dbraw/zinc/39/48/11/569394811.db2.gz PMSVDGAFXMMPJL-UHFFFAOYSA-N 0 0 439.435 2.330 50 30 IEEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccc(N2CCC(C(N)=O)CC2)cc1 ZINC000058439100 569454732 /nfs/dbraw/zinc/45/47/32/569454732.db2.gz DIEWGNJLDCWHLE-UHFFFAOYSA-N 0 0 445.527 2.491 50 30 IEEARN CC1(C)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1 ZINC000058543529 569456106 /nfs/dbraw/zinc/45/61/06/569456106.db2.gz YNDXUCZADRHECN-ZDLKHGCSSA-N 0 0 434.504 2.419 50 30 IEEARN COc1ccc([C@@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000004291642 569461885 /nfs/dbraw/zinc/46/18/85/569461885.db2.gz XIAIRLNRUFPYKM-KRWDZBQOSA-N 0 0 425.485 2.302 50 30 IEEARN COc1ccc(/N=C2\S[C@@H](C(=O)N3CCN(c4ccccn4)CC3)CC(=O)N2C)cc1 ZINC000008663716 569470004 /nfs/dbraw/zinc/47/00/04/569470004.db2.gz AGVWTPKCAOPWPH-FNWSHLARSA-N 0 0 439.541 2.390 50 30 IEEARN COc1ccc(/N=C2\S[C@H](C(=O)N3CCN(c4ccccn4)CC3)CC(=O)N2C)cc1 ZINC000008663717 569470009 /nfs/dbraw/zinc/47/00/09/569470009.db2.gz AGVWTPKCAOPWPH-LWVPEANGSA-N 0 0 439.541 2.390 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 ZINC000008854955 569479694 /nfs/dbraw/zinc/47/96/94/569479694.db2.gz URWAIJRBNNXUBO-QGZVFWFLSA-N 0 0 427.369 2.464 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1C ZINC000009019876 569497003 /nfs/dbraw/zinc/49/70/03/569497003.db2.gz CXTFKSUGWUDGBP-NRFANRHFSA-N 0 0 437.496 2.309 50 30 IEEARN N#CCCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)c1ccc(F)cc1 ZINC000009111971 569502408 /nfs/dbraw/zinc/50/24/08/569502408.db2.gz YGRUGBCFLDYQBB-UHFFFAOYSA-N 0 0 430.392 2.242 50 30 IEEARN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(O)c(OCC)c1 ZINC000245309437 569502541 /nfs/dbraw/zinc/50/25/41/569502541.db2.gz CVDHRWKLIYGYRO-VAWZGJIGSA-N 0 0 432.469 2.289 50 30 IEEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(C)n3CCc2ccc(OC)c(OC)c2)n(C)c1=O ZINC000009124586 569504352 /nfs/dbraw/zinc/50/43/52/569504352.db2.gz UCYHNUDYFXBOEN-UHFFFAOYSA-N 0 0 437.500 2.294 50 30 IEEARN Cn1c2nc(N=NCc3ccnc4ccccc34)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000009354855 569525130 /nfs/dbraw/zinc/52/51/30/569525130.db2.gz BCKUNDMWRUMOAG-VULFUBBASA-N 0 0 439.479 2.476 50 30 IEEARN Cc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009424274 569533070 /nfs/dbraw/zinc/53/30/70/569533070.db2.gz JDYWWHZIQCTMDY-LJQANCHMSA-N 0 0 426.425 2.490 50 30 IEEARN COc1ccc(CN2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000009448512 569536064 /nfs/dbraw/zinc/53/60/64/569536064.db2.gz UFZNPJUDDKYVGL-UCPXIFCCSA-N 0 0 426.560 2.347 50 30 IEEARN COc1ccc(CN2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000009448515 569536066 /nfs/dbraw/zinc/53/60/66/569536066.db2.gz UFZNPJUDDKYVGL-FMBJTNBESA-N 0 0 426.560 2.347 50 30 IEEARN COc1cccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)c1 ZINC000009471060 569538918 /nfs/dbraw/zinc/53/89/18/569538918.db2.gz STDGQJIWIRGLTM-LJQANCHMSA-N 0 0 442.424 2.191 50 30 IEEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@]23c2ccccc2N(C)C3=O)cc1 ZINC000009556808 569546824 /nfs/dbraw/zinc/54/68/24/569546824.db2.gz CHLQWIMXDFTCOS-DEOSSOPVSA-N 0 0 436.464 2.441 50 30 IEEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 ZINC000009581091 569549105 /nfs/dbraw/zinc/54/91/05/569549105.db2.gz IAKXZFLSAKKFCH-ODKNCQNMSA-N 0 0 444.534 2.302 50 30 IEEARN C=CCn1c(C)cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1C ZINC000009663272 569557203 /nfs/dbraw/zinc/55/72/03/569557203.db2.gz IWJVASOQWAAQDL-UHFFFAOYSA-N 0 0 446.525 2.352 50 30 IEEARN N#Cc1c(NC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)sc2c1CCC2 ZINC000009987737 569576757 /nfs/dbraw/zinc/57/67/57/569576757.db2.gz ICJVLWXOJIBHTI-UHFFFAOYSA-N 0 0 425.388 2.471 50 30 IEEARN Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c1C ZINC000010021720 569577199 /nfs/dbraw/zinc/57/71/99/569577199.db2.gz DWBGHECKVQQUGC-UWJYYQICSA-N 0 0 437.562 2.185 50 30 IEEARN COC(=O)C1=Nc2nnnn2[C@@H](c2ccc(OC)cc2OC)C1C(=O)c1cccs1 ZINC000010232426 569579275 /nfs/dbraw/zinc/57/92/75/569579275.db2.gz TVYCUQOCMPDNAM-INIZCTEOSA-N 0 0 427.442 2.077 50 30 IEEARN CN(C)C(=O)N1CCC(C(=O)NCCCNc2ncnc3ccc([N+](=O)[O-])cc32)CC1 ZINC000328592146 569582891 /nfs/dbraw/zinc/58/28/91/569582891.db2.gz AQEBABIAJPPVHN-UHFFFAOYSA-N 0 0 429.481 2.690 50 30 IEEARN CC[C@@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(C)CC2)SC1=S ZINC000002222535 132249208 /nfs/dbraw/zinc/24/92/08/132249208.db2.gz WFYVVJNOLZYVIW-GPLLRDDGSA-N 0 0 445.614 2.317 50 30 IEEARN N#Cc1cc([N+](=O)[O-])c(N2CCN(c3cc(C#N)c(C#N)cc3[N+](=O)[O-])CC2)cc1C#N ZINC000008857493 132296454 /nfs/dbraw/zinc/29/64/54/132296454.db2.gz SRSYLIGGUCSGKP-UHFFFAOYSA-N 0 0 428.368 2.316 50 30 IEEARN C#CCN(C)c1cnc(-c2noc(CN3C(=O)N[C@]4(C[C@@H](C)CC(C)(C)C4)C3=O)n2)cn1 ZINC000328595334 518255002 /nfs/dbraw/zinc/25/50/02/518255002.db2.gz RMSFAVVBUMXYBC-FPTDNZKUSA-N 0 0 437.504 2.437 50 30 IEEARN C#CCN1c2ccc(F)cc2[C@]2(CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc32)C1=O ZINC000095478140 518273540 /nfs/dbraw/zinc/27/35/40/518273540.db2.gz MGCCXBBLOSVWDD-QFIPXVFZSA-N 0 0 442.414 2.244 50 30 IEEARN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 ZINC000012995850 518288486 /nfs/dbraw/zinc/28/84/86/518288486.db2.gz LZHFBEUXFRRAHF-LJQANCHMSA-N 0 0 426.494 2.347 50 30 IEEARN C#CCNc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-] ZINC000095950744 518293510 /nfs/dbraw/zinc/29/35/10/518293510.db2.gz FXKFXHNRWPHNLQ-UHFFFAOYSA-N 0 0 441.469 2.239 50 30 IEEARN C#CCn1c2c(cccc2OC)s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100910011 518340881 /nfs/dbraw/zinc/34/08/81/518340881.db2.gz QBSVBPWAWMMYAT-MRCUWXFGSA-N 0 0 429.523 2.336 50 30 IEEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000018068002 518453685 /nfs/dbraw/zinc/45/36/85/518453685.db2.gz ZIJVXICOKDKWDP-QFEZKATASA-N 0 0 447.455 2.410 50 30 IEEARN C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)cc2OC)n(C)c1=O ZINC000004249501 518637625 /nfs/dbraw/zinc/63/76/25/518637625.db2.gz RGSQKVGZDZDVMF-AWEZNQCLSA-N 0 0 425.489 2.278 50 30 IEEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc(Br)cc3)c(=O)c21 ZINC000065132954 518837402 /nfs/dbraw/zinc/83/74/02/518837402.db2.gz VZUKXRUNVOLHNM-UHFFFAOYSA-N 0 0 435.303 2.269 50 30 IEEARN C=CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc1 ZINC000010907929 518955306 /nfs/dbraw/zinc/95/53/06/518955306.db2.gz KACNRXWEGBKVOM-UHFFFAOYSA-N 0 0 429.542 2.260 50 30 IEEARN C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)Nc2ccc(OC)cc2)c1=O ZINC000021655824 519162380 /nfs/dbraw/zinc/16/23/80/519162380.db2.gz HDTNYBSLCMPFMK-UHFFFAOYSA-N 0 0 443.529 2.299 50 30 IEEARN C=CCn1c(N2CCN(S(=O)(=O)CCC)CC2)nc2sc3c(c2c1=O)CCCC3 ZINC000012407389 519195140 /nfs/dbraw/zinc/19/51/40/519195140.db2.gz SZXFRDDCKMZARO-UHFFFAOYSA-N 0 0 436.603 2.385 50 30 IEEARN C=CCn1c(SCC(=O)NCCN2CCOCC2)nc2sc3c(c2c1=O)CCCC3 ZINC000019901683 519205729 /nfs/dbraw/zinc/20/57/29/519205729.db2.gz IEDIBDKVXJMJAF-UHFFFAOYSA-N 0 0 448.614 2.063 50 30 IEEARN C=CCn1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000012907141 519249922 /nfs/dbraw/zinc/24/99/22/519249922.db2.gz HJOYYGSWSGWLCV-NVXWUHKLSA-N 0 0 432.571 2.478 50 30 IEEARN CC(=O)OCC(=O)[C@]1(O)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C ZINC000253697077 519755394 /nfs/dbraw/zinc/75/53/94/519755394.db2.gz AKUJBENLRBOFTD-ASTZKMLFSA-N 0 0 434.504 2.467 50 30 IEEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 ZINC000011467796 519829083 /nfs/dbraw/zinc/82/90/83/519829083.db2.gz ARVPISCTQUSXPP-IBGZPJMESA-N 0 0 441.937 2.336 50 30 IEEARN CCN(CC)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000015894434 520912202 /nfs/dbraw/zinc/91/22/02/520912202.db2.gz ZJROHENWEBCPKV-PASYPCJHSA-N 0 0 437.587 2.313 50 30 IEEARN CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(C(=O)C#Cc2ccccc2)CC3)CC1 ZINC000299755463 520926862 /nfs/dbraw/zinc/92/68/62/520926862.db2.gz CXKALVRXZLBMIN-NRFANRHFSA-N 0 0 437.540 2.404 50 30 IEEARN CN(C)S(=O)(=O)c1cccc(C(=O)C=C2NCCc3cc4c(cc32)OCCCO4)c1 ZINC000013576438 521995434 /nfs/dbraw/zinc/99/54/34/521995434.db2.gz FMSNEYQGUCAPAV-RGEXLXHISA-N 0 0 428.510 2.468 50 30 IEEARN COc1cc(C#N)c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1OC ZINC000012418154 522032200 /nfs/dbraw/zinc/03/22/00/522032200.db2.gz OICOGXSYTNAELX-UHFFFAOYSA-N 0 0 425.445 2.244 50 30 IEEARN CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000036393908 522494096 /nfs/dbraw/zinc/49/40/96/522494096.db2.gz YEBKTPNQGPZGGO-MRXNPFEDSA-N 0 0 443.550 2.085 50 30 IEEARN COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCO)cc(Br)c1O ZINC000009059473 522957386 /nfs/dbraw/zinc/95/73/86/522957386.db2.gz MDRPEFSFHPQPMM-AWEZNQCLSA-N 0 0 438.230 2.327 50 30 IEEARN CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)c1 ZINC000040139049 523785593 /nfs/dbraw/zinc/78/55/93/523785593.db2.gz DNOWCBKZXYGVQD-DYTRJAOYSA-N 0 0 435.527 2.155 50 30 IEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC ZINC000004765706 523970530 /nfs/dbraw/zinc/97/05/30/523970530.db2.gz GSYGUCCAFNGZAZ-CFSSXQINSA-N 0 0 443.496 2.498 50 30 IEEARN Cc1cc(C)n(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)c(=O)c1C#N ZINC000012293922 524541810 /nfs/dbraw/zinc/54/18/10/524541810.db2.gz KEGHXKZHEWUPOZ-UHFFFAOYSA-N 0 0 440.525 2.238 50 30 IEEARN COc1ccc(OC)c(S(=O)(=O)N=C(N)NCCc2c(C)[nH]c3ccc(F)cc32)c1 ZINC000022625379 524871671 /nfs/dbraw/zinc/87/16/71/524871671.db2.gz LJPGWBOVMYVTCH-UHFFFAOYSA-N 0 0 434.493 2.468 50 30 IEEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000008997000 525383368 /nfs/dbraw/zinc/38/33/68/525383368.db2.gz OUJQAAQCMDNVCP-NHFXJNLRSA-N 0 0 442.468 2.051 50 30 IEEARN COc1ccc([C@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000004291643 525438162 /nfs/dbraw/zinc/43/81/62/525438162.db2.gz XIAIRLNRUFPYKM-QGZVFWFLSA-N 0 0 425.485 2.302 50 30 IEEARN Cc1c(/N=C2/c3ccccc3N(CN3CCOCC3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000016249111 525521602 /nfs/dbraw/zinc/52/16/02/525521602.db2.gz KNEMCOVYOSMXCW-LVWGJNHUSA-N 0 0 431.496 2.242 50 30 IEEARN C[C@H](OC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)C(=O)Nc1sccc1C(N)=O ZINC000022028550 525877481 /nfs/dbraw/zinc/87/74/81/525877481.db2.gz APKNJPUMAGYLGC-GOJXHPMJSA-N 0 0 447.435 2.074 50 30 IEEARN C[C@H](C(=O)N(CCC#N)c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000012801767 525947035 /nfs/dbraw/zinc/94/70/35/525947035.db2.gz XLZLZXCPDKZTAT-LJQANCHMSA-N 0 0 426.542 2.328 50 30 IEEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCCO4)CC2)cc1 ZINC000012891763 526680269 /nfs/dbraw/zinc/68/02/69/526680269.db2.gz KKBKYQMEFSHIEM-UHFFFAOYSA-N 0 0 441.509 2.047 50 30 IEEARN N#Cc1ccc(S(=O)(=O)N2CCN(Cn3ncn(-c4ccccc4)c3=S)CC2)cc1 ZINC000012513843 526680710 /nfs/dbraw/zinc/68/07/10/526680710.db2.gz WJNRGDNOEZHJFW-UHFFFAOYSA-N 0 0 440.554 2.239 50 30 IEEARN N#Cc1ccccc1S(=O)(=O)N1CCN([C@H](C(=O)N2CCCC2)c2ccccc2)CC1 ZINC000035388247 526748933 /nfs/dbraw/zinc/74/89/33/526748933.db2.gz DPUFESPWQIIPKM-QFIPXVFZSA-N 0 0 438.553 2.228 50 30 IEEARN Cc1sc(NC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)c(C#N)c1C ZINC000021588008 526883666 /nfs/dbraw/zinc/88/36/66/526883666.db2.gz XQZTVBZYGREVJS-INIZCTEOSA-N 0 0 445.522 2.275 50 30 IEEARN O=C(COC(=O)c1ccc(O)cc1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013140262 526914121 /nfs/dbraw/zinc/91/41/21/526914121.db2.gz RQWZKJNWURCKRY-UHFFFAOYSA-N 0 0 445.497 2.439 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102487726 526953087 /nfs/dbraw/zinc/95/30/87/526953087.db2.gz KQHUKPXKCHZRFF-YDJIHCHBSA-N 0 0 437.452 2.349 50 30 IEEARN O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000009046259 526981655 /nfs/dbraw/zinc/98/16/55/526981655.db2.gz ZLSCFQFTIAYTIY-ZSBAHVMLSA-N 0 0 430.551 2.405 50 30 IEEARN O=C(Cc1cccs1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000009580231 527300027 /nfs/dbraw/zinc/30/00/27/527300027.db2.gz OYWBCXJSNRFLAO-ZWDLLYHKSA-N 0 0 436.536 2.321 50 30 IEEARN O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)NC[C@H]1CCCO1 ZINC000056949834 527477638 /nfs/dbraw/zinc/47/76/38/527477638.db2.gz MJPPEZJPGQCDGG-LJQANCHMSA-N 0 0 427.501 2.476 50 30 IEEARN Cc1nn(C)c(C)c1C(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2C)c1 ZINC000059327228 527606345 /nfs/dbraw/zinc/60/63/45/527606345.db2.gz PIMFYKHZEJXIFE-HKOYGPOVSA-N 0 0 445.545 2.451 50 30 IEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1 ZINC000013685237 527607177 /nfs/dbraw/zinc/60/71/77/527607177.db2.gz NEVZGRUIJXPPOY-SFHVURJKSA-N 0 0 430.530 2.009 50 30 IEEARN COCCOC(=O)C1=C(N)OC(C)=C(C(=O)c2ccccc2)[C@@]12c1ccccc1NC2=O ZINC000002056704 555730898 /nfs/dbraw/zinc/73/08/98/555730898.db2.gz DOPWRZRGHLTITP-DEOSSOPVSA-N 0 0 434.448 2.424 50 30 IEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)cc1 ZINC000004763926 556010625 /nfs/dbraw/zinc/01/06/25/556010625.db2.gz DMQUVFSCTFXRJK-WILYLXEWSA-N 0 0 429.469 2.195 50 30 IEEARN COc1cccc(CNC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1 ZINC000002688788 556119665 /nfs/dbraw/zinc/11/96/65/556119665.db2.gz AHEAADBKVPQYCV-QZTJIDSGSA-N 0 0 431.539 2.115 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1F ZINC000008951786 556235825 /nfs/dbraw/zinc/23/58/25/556235825.db2.gz ROMZUSJNJWXLKR-HXUWFJFHSA-N 0 0 441.459 2.140 50 30 IEEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000009926609 556316906 /nfs/dbraw/zinc/31/69/06/556316906.db2.gz IVGIXOJIXGNNIV-GOSISDBHSA-N 0 0 440.496 2.303 50 30 IEEARN CCOC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000009926619 556317000 /nfs/dbraw/zinc/31/70/00/556317000.db2.gz JVUPSTHGAKXGNG-GOSISDBHSA-N 0 0 426.469 2.057 50 30 IEEARN COC(=O)c1cccc(OS(=O)(=O)[N-]C(=O)OC[C@@H]2CCC[N@@H+]3CCCC[C@@H]23)c1 ZINC000015319809 556519885 /nfs/dbraw/zinc/51/98/85/556519885.db2.gz LOQLKVSOVPIECY-RDJZCZTQSA-N 0 0 426.491 2.292 50 30 IEEARN N#Cc1ccc(CN2CCN(C(=O)CCCNC(=O)NC3CCCCC3)CC2=O)cc1 ZINC000072297326 556522630 /nfs/dbraw/zinc/52/26/30/556522630.db2.gz IJFRZTWOLBWZJD-UHFFFAOYSA-N 0 0 425.533 2.141 50 30 IEEARN C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](c2nccn2C)c2ccccc2OC)cc1 ZINC000032905111 556550598 /nfs/dbraw/zinc/55/05/98/556550598.db2.gz DMYBGVZDUOTMJQ-FQEVSTJZSA-N 0 0 440.525 2.412 50 30 IEEARN O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000015894533 556562206 /nfs/dbraw/zinc/56/22/06/556562206.db2.gz ZLSCFQFTIAYTIY-ZPTLURPKSA-N 0 0 430.551 2.405 50 30 IEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@]12c1ccccc1N(C)C2=O ZINC000015953346 556569378 /nfs/dbraw/zinc/56/93/78/556569378.db2.gz HGHUKDBDFYWYJP-DEOSSOPVSA-N 0 0 436.464 2.441 50 30 IEEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCO)cc1 ZINC000011916958 556675423 /nfs/dbraw/zinc/67/54/23/556675423.db2.gz TZPQPZYHYQFRCB-LJQANCHMSA-N 0 0 441.436 2.061 50 30 IEEARN CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(C(=O)C#Cc2ccccc2)CC3)CC1 ZINC000299755464 556687159 /nfs/dbraw/zinc/68/71/59/556687159.db2.gz CXKALVRXZLBMIN-OAQYLSRUSA-N 0 0 437.540 2.404 50 30 IEEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC)cc1 ZINC000018219686 556687388 /nfs/dbraw/zinc/68/73/88/556687388.db2.gz FSJQGJIXQNLOQX-KRWDZBQOSA-N 0 0 431.448 2.357 50 30 IEEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OC)cc1 ZINC000018219684 556687437 /nfs/dbraw/zinc/68/74/37/556687437.db2.gz FSJQGJIXQNLOQX-QGZVFWFLSA-N 0 0 431.448 2.357 50 30 IEEARN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1 ZINC000005358525 556767527 /nfs/dbraw/zinc/76/75/27/556767527.db2.gz SNVRDSXVERPRIT-UHFFFAOYSA-N 0 0 436.447 2.076 50 30 IEEARN C=CCNC(=O)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O ZINC000003518334 556817118 /nfs/dbraw/zinc/81/71/18/556817118.db2.gz NQIILVPFPGCABZ-UHFFFAOYSA-N 0 0 441.827 2.309 50 30 IEEARN C=CCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)ccc2c1=O ZINC000004004691 556817980 /nfs/dbraw/zinc/81/79/80/556817980.db2.gz FFXDOMADDBLLKK-UHFFFAOYSA-N 0 0 432.480 2.041 50 30 IEEARN C=CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1 ZINC000022999019 556841504 /nfs/dbraw/zinc/84/15/04/556841504.db2.gz ROXIWEOFPRKLOM-HSZRJFAPSA-N 0 0 435.572 2.034 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(O)c2)cc1 ZINC000020103279 556980784 /nfs/dbraw/zinc/98/07/84/556980784.db2.gz JHUWRQZLANNZKU-NRFANRHFSA-N 0 0 438.480 2.311 50 30 IEEARN C=CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccccc1 ZINC000023148273 557027423 /nfs/dbraw/zinc/02/74/23/557027423.db2.gz DZDHIZSZZAYSGH-UHFFFAOYSA-N 0 0 429.542 2.334 50 30 IEEARN CC(=O)Nc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(F)cc2)c1 ZINC000046134901 557041587 /nfs/dbraw/zinc/04/15/87/557041587.db2.gz HGGBAVUUKLTUPQ-UHFFFAOYSA-N 0 0 427.480 2.314 50 30 IEEARN COc1cc(NC(=NC(=O)c2cccc(F)c2)NCCN2CCOCC2)cc(OC)c1 ZINC000046135010 557041603 /nfs/dbraw/zinc/04/16/03/557041603.db2.gz URPISHCZUBKAAT-UHFFFAOYSA-N 0 0 430.480 2.373 50 30 IEEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2ccc3nnc(C)n3n2)cc1OC ZINC000033271311 557048987 /nfs/dbraw/zinc/04/89/87/557048987.db2.gz RWFZHBSKTMSKDN-OAHLLOKOSA-N 0 0 429.440 2.113 50 30 IEEARN C=CCN1CCN(c2ccc3nnc(CCc4nc(-c5ccc(F)cc5)no4)n3n2)CC1 ZINC000033279887 557062510 /nfs/dbraw/zinc/06/25/10/557062510.db2.gz NKXIHAKTULETIB-UHFFFAOYSA-N 0 0 434.479 2.407 50 30 IEEARN O=C(Nc1nc[nH]n1)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc21 ZINC000023142410 557067686 /nfs/dbraw/zinc/06/76/86/557067686.db2.gz SRDTZCPRLVSCFQ-UHFFFAOYSA-N 0 0 428.405 2.222 50 30 IEEARN C=CCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CCOCC2)SC1=S ZINC000033316094 557098941 /nfs/dbraw/zinc/09/89/41/557098941.db2.gz LHNFHLNBGRWCPB-RVDMUPIBSA-N 0 0 428.539 2.227 50 30 IEEARN C[C@H](OC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000018434906 557119737 /nfs/dbraw/zinc/11/97/37/557119737.db2.gz PHFDOJVDQBBUSZ-WFASDCNBSA-N 0 0 439.559 2.183 50 30 IEEARN CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O ZINC000024768227 557134995 /nfs/dbraw/zinc/13/49/95/557134995.db2.gz JIPDHYIHPUWUMV-DEOSSOPVSA-N 0 0 442.479 2.170 50 30 IEEARN CN(CC(=O)Nc1cccc(-c2nnc3n2CCC3)c1)S(=O)(=O)c1ccccc1C#N ZINC000024828726 557162380 /nfs/dbraw/zinc/16/23/80/557162380.db2.gz QJWMSRKZDXSNMR-UHFFFAOYSA-N 0 0 436.497 2.022 50 30 IEEARN N#Cc1ccc(OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000014738141 557168814 /nfs/dbraw/zinc/16/88/14/557168814.db2.gz YGOIAUMLQLXQOR-UHFFFAOYSA-N 0 0 435.889 2.250 50 30 IEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc2ncsc2c1 ZINC000100875783 557197217 /nfs/dbraw/zinc/19/72/17/557197217.db2.gz HZWAWBLVUDXUAH-UZYVYHOESA-N 0 0 428.520 2.334 50 30 IEEARN C=CCn1c2ccccc2nc1SCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O ZINC000011650866 557219790 /nfs/dbraw/zinc/21/97/90/557219790.db2.gz LVFAKTIZIIPPSW-UHFFFAOYSA-N 0 0 427.530 2.296 50 30 IEEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1 ZINC000101288261 557268635 /nfs/dbraw/zinc/26/86/35/557268635.db2.gz LMINHNQJGXSZNW-MOBKVPTQSA-N 0 0 449.507 2.400 50 30 IEEARN C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O ZINC000014158207 557312522 /nfs/dbraw/zinc/31/25/22/557312522.db2.gz CMFGSIFUCCDPKS-HSZRJFAPSA-N 0 0 431.452 2.091 50 30 IEEARN C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O ZINC000014186378 557313658 /nfs/dbraw/zinc/31/36/58/557313658.db2.gz DDQQHTXAMRTSQT-HXUWFJFHSA-N 0 0 426.454 2.187 50 30 IEEARN COc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)NC1CC1 ZINC000014246383 557327332 /nfs/dbraw/zinc/32/73/32/557327332.db2.gz ZLWMMZDVCHKDPM-CYBMUJFWSA-N 0 0 443.481 2.192 50 30 IEEARN COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1S(=O)(=O)NC1CC1 ZINC000014246384 557327757 /nfs/dbraw/zinc/32/77/57/557327757.db2.gz TWRAGPZHDDFIFT-ZDUSSCGKSA-N 0 0 443.481 2.192 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1)c1ccc(F)cc1 ZINC000102543940 557348657 /nfs/dbraw/zinc/34/86/57/557348657.db2.gz XYFCFBXEBIKJIW-YDJIHCHBSA-N 0 0 425.460 2.365 50 30 IEEARN COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)c1 ZINC000102556926 557358507 /nfs/dbraw/zinc/35/85/07/557358507.db2.gz SBUHKBBVMCMBFF-GHNGSUTGSA-N 0 0 433.482 2.196 50 30 IEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Br)cc1 ZINC000102559634 557358839 /nfs/dbraw/zinc/35/88/39/557358839.db2.gz HADNUOLGPNWLHZ-UYTDBDHRSA-N 0 0 436.258 2.473 50 30 IEEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c(C)n1 ZINC000102735749 557373223 /nfs/dbraw/zinc/37/32/23/557373223.db2.gz XVMPWMBWIIRAKO-WOOAAIBNSA-N 0 0 442.541 2.299 50 30 IEEARN CCOC(=O)c1c(=O)n(N=Cc2ccc(OC)cc2)[n-][n+]1CC(=O)c1ccc(Cl)cc1 ZINC000033436122 557397595 /nfs/dbraw/zinc/39/75/95/557397595.db2.gz OSDJAJHACUWBRM-FSJBWODESA-O 0 0 443.867 2.480 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc(F)c1)c1ccc([N+](=O)[O-])cc1 ZINC000102891918 557405845 /nfs/dbraw/zinc/40/58/45/557405845.db2.gz RHDCMFAMVLFTLG-GHNGSUTGSA-N 0 0 430.388 2.165 50 30 IEEARN CCOC(=O)C1=C(c2ccccc2)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(C#N)cc1 ZINC000044974266 557542243 /nfs/dbraw/zinc/54/22/43/557542243.db2.gz VLISLLOVCFFBIK-SFHVURJKSA-N 0 0 442.475 2.487 50 30 IEEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2C1 ZINC000006528368 562947033 /nfs/dbraw/zinc/94/70/33/562947033.db2.gz CUOLFAOOOSXPMO-UHFFFAOYSA-N 0 0 432.527 2.027 50 30 IEEARN CCN1CCN(C2=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc3C2=O)CC1 ZINC000009057769 562966774 /nfs/dbraw/zinc/96/67/74/562966774.db2.gz CTTGJLPYZZTLOJ-UHFFFAOYSA-N 0 0 439.537 2.202 50 30 IEEARN COc1ccc(OC)c(NC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1 ZINC000009529998 562972954 /nfs/dbraw/zinc/97/29/54/562972954.db2.gz GPBSAGOWTROENY-SJLPKXTDSA-N 0 0 447.538 2.446 50 30 IEEARN Cc1ccc(CNC(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 ZINC000009860505 562977561 /nfs/dbraw/zinc/97/75/61/562977561.db2.gz JDOGCIILKKZCCF-MOPGFXCFSA-N 0 0 429.567 2.343 50 30 IEEARN Cc1ccc(CNC(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 ZINC000009860506 562977592 /nfs/dbraw/zinc/97/75/92/562977592.db2.gz JDOGCIILKKZCCF-OALUTQOASA-N 0 0 429.567 2.343 50 30 IEEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1OC ZINC000102892953 568621758 /nfs/dbraw/zinc/62/17/58/568621758.db2.gz WEJCWXYUYOUUFG-GHNGSUTGSA-N 0 0 433.482 2.196 50 30 IEEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1OC ZINC000102892950 568621793 /nfs/dbraw/zinc/62/17/93/568621793.db2.gz WEJCWXYUYOUUFG-SELCWUDQSA-N 0 0 433.482 2.196 50 30 IEEARN C=CCN1C[C@H](C(=O)N2CCC(Cc3ccc(OC)cc3)(C(=O)OCC)CC2)CC1=O ZINC000011839750 568820936 /nfs/dbraw/zinc/82/09/36/568820936.db2.gz JUMILDKOTLPYHJ-LJQANCHMSA-N 0 0 428.529 2.444 50 30 IEEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)c1 ZINC000016557433 568829948 /nfs/dbraw/zinc/82/99/48/568829948.db2.gz PUBWHEDDFTYSCY-UHFFFAOYSA-N 0 0 440.399 2.412 50 30 IEEARN COCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@@H]12 ZINC000169681814 568992602 /nfs/dbraw/zinc/99/26/02/568992602.db2.gz CPMLUEKTCKHYHM-KNQAVFIVSA-N 0 0 435.484 2.097 50 30 IEEARN N#C/C(C(=O)NCc1ccccc1)=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1 ZINC000013770116 569156908 /nfs/dbraw/zinc/15/69/08/569156908.db2.gz CTPTUOCCHDSAJK-BSKLEVBYSA-N 0 0 438.512 2.113 50 30 IEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N1c2ccccc2NC(=O)C[C@H]1C ZINC000017224618 569176119 /nfs/dbraw/zinc/17/61/19/569176119.db2.gz VAXHEYGURHCBJD-CYBMUJFWSA-N 0 0 436.468 2.103 50 30 IEEARN Oc1ccc(C=NN=c2[nH]c3ccccc3[nH]c2=NN=Cc2ccc(O)c(O)c2)cc1O ZINC000252635502 569207949 /nfs/dbraw/zinc/20/79/49/569207949.db2.gz WXHICOXOJHHTIM-UHFFFAOYSA-N 0 0 430.424 2.188 50 30 IEEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)NC1CC1 ZINC000253430855 569268528 /nfs/dbraw/zinc/26/85/28/569268528.db2.gz GCKZJDUKFUGFHF-MOPGFXCFSA-N 0 0 432.528 2.236 50 30 IEEARN C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)C(=O)Nc1ccc(C#N)cc1 ZINC000008751069 569290301 /nfs/dbraw/zinc/29/03/01/569290301.db2.gz OORUQCLCTCPJHJ-GFCCVEGCSA-N 0 0 437.424 2.075 50 30 IEEARN COCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc(F)c1 ZINC000009222390 569294553 /nfs/dbraw/zinc/29/45/53/569294553.db2.gz DBOJUNKJJQDEPM-NHFJDJAPSA-N 0 0 431.427 2.356 50 30 IEEARN COc1ccccc1[C@@H]1C(C(=O)c2ccncc2)=C(O)C(=O)N1CCCN1CCOCC1 ZINC000020358384 569361810 /nfs/dbraw/zinc/36/18/10/569361810.db2.gz IOBJOYZXXGVBML-OAQYLSRUSA-N 0 0 437.496 2.391 50 30 IEEARN C=CCN1C(=O)[C@H](C(C)C)NC12CCN(S(=O)(=O)c1cccc3cccnc31)CC2 ZINC000096210905 569386644 /nfs/dbraw/zinc/38/66/44/569386644.db2.gz DFNGNJQCTROCKA-IBGZPJMESA-N 0 0 428.558 2.358 50 30 IEEARN Cc1ccc(-n2nc(N3CCN(S(=O)(=O)c4cccc(C#N)c4)CC3)ccc2=O)cc1C ZINC000096324175 569395727 /nfs/dbraw/zinc/39/57/27/569395727.db2.gz HHYIUWRIOWVHNZ-UHFFFAOYSA-N 0 0 449.536 2.232 50 30 IEEARN N#Cc1ccc(NC2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)CC2)nc1 ZINC000225617541 569405828 /nfs/dbraw/zinc/40/58/28/569405828.db2.gz NHCKLUKZPSLWGU-QGZVFWFLSA-N 0 0 445.570 2.271 50 30 IEEARN CCCCn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000254739708 569429450 /nfs/dbraw/zinc/42/94/50/569429450.db2.gz WMGCVCYIBBDDSP-UHFFFAOYSA-N 0 0 433.310 2.442 50 30 IEEARN CCCn1c(N=NCc2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C ZINC000254848303 569450563 /nfs/dbraw/zinc/45/05/63/569450563.db2.gz HRXNNLUJHOOCDR-UHFFFAOYSA-N 0 0 435.282 2.463 50 30 IEEARN CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000031197978 569454701 /nfs/dbraw/zinc/45/47/01/569454701.db2.gz HABPXLQSOLXAJQ-UHFFFAOYSA-N 0 0 440.525 2.043 50 30 IEEARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3ccsc3)sc2=C(C#N)[C@H]1c1ccsc1 ZINC000003663017 569455894 /nfs/dbraw/zinc/45/58/94/569455894.db2.gz OTAXFTAHIYIILJ-XIEDVDOYSA-N 0 0 441.559 2.024 50 30 IEEARN NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1CCN1CCOCC1 ZINC000218570133 569458565 /nfs/dbraw/zinc/45/85/65/569458565.db2.gz IZJZIKLHHMCCGP-UHFFFAOYSA-N 0 0 449.374 2.417 50 30 IEEARN C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OC)cc2OC)n(C)c1=O ZINC000004249502 569461395 /nfs/dbraw/zinc/46/13/95/569461395.db2.gz RGSQKVGZDZDVMF-CQSZACIVSA-N 0 0 425.489 2.278 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1OC ZINC000008859887 569479843 /nfs/dbraw/zinc/47/98/43/569479843.db2.gz WQYRXCVHLHYDGH-FQEVSTJZSA-N 0 0 442.468 2.207 50 30 IEEARN Clc1cccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1Cl ZINC000008872343 569480928 /nfs/dbraw/zinc/48/09/28/569480928.db2.gz GBBHGGGGKYSGAY-CIAFOILYSA-N 0 0 438.319 2.298 50 30 IEEARN Clc1cccc(Cl)c1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1 ZINC000008872357 569480957 /nfs/dbraw/zinc/48/09/57/569480957.db2.gz QPBOLLHCHMZMMS-CIAFOILYSA-N 0 0 438.319 2.298 50 30 IEEARN CC(=O)c1cc(C#N)c(SCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)nc1C ZINC000040012644 569482531 /nfs/dbraw/zinc/48/25/31/569482531.db2.gz LYHPGIOKFJSXPJ-NSHDSACASA-N 0 0 444.538 2.182 50 30 IEEARN C[C@@H](C(=O)Nc1sccc1C#N)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000008940396 569488342 /nfs/dbraw/zinc/48/83/42/569488342.db2.gz KHEFVBDYJIZIOZ-AWEZNQCLSA-N 0 0 436.534 2.482 50 30 IEEARN Cc1[nH]c2c(C#N)cnn2c(=O)c1CC(=O)Nc1cccc(Cl)c1N1CCOCC1 ZINC000040115071 569489182 /nfs/dbraw/zinc/48/91/82/569489182.db2.gz OKODILWRJKMFPD-UHFFFAOYSA-N 0 0 426.864 2.286 50 30 IEEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F)c1ccc2c(c1)OCO2 ZINC000008990848 569495060 /nfs/dbraw/zinc/49/50/60/569495060.db2.gz OXCLQDOIDOJOCU-AHRHJZQMSA-N 0 0 434.470 2.470 50 30 IEEARN COc1ccc(CN2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000009045719 569498137 /nfs/dbraw/zinc/49/81/37/569498137.db2.gz RMAZZUUXNXXLIX-WLTGHIPFSA-N 0 0 426.560 2.347 50 30 IEEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O ZINC000009077096 569500368 /nfs/dbraw/zinc/50/03/68/569500368.db2.gz VARMIWMFWUWZJZ-SFHVURJKSA-N 0 0 426.256 2.187 50 30 IEEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O ZINC000009077094 569500372 /nfs/dbraw/zinc/50/03/72/569500372.db2.gz VARMIWMFWUWZJZ-GOSISDBHSA-N 0 0 426.256 2.187 50 30 IEEARN Cc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000009339999 569523765 /nfs/dbraw/zinc/52/37/65/569523765.db2.gz MENAMCGIAKXJGD-GROYHEBESA-N 0 0 431.514 2.415 50 30 IEEARN COc1ccccc1N1/C(=N/C(=O)c2ccc3c(c2)OCO3)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000009422778 569532884 /nfs/dbraw/zinc/53/28/84/569532884.db2.gz VKCVQDZGGGLNHL-FIKNOBQESA-N 0 0 446.506 2.339 50 30 IEEARN Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1 ZINC000009439714 569535141 /nfs/dbraw/zinc/53/51/41/569535141.db2.gz WLYSXZHVIGJHGK-UHFFFAOYSA-N 0 0 429.498 2.106 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc(F)c1)c1cccc([N+](=O)[O-])c1 ZINC000009463287 569537418 /nfs/dbraw/zinc/53/74/18/569537418.db2.gz PGNKIBXQLKYJQQ-SFHVURJKSA-N 0 0 430.388 2.321 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1F)c1cccc([N+](=O)[O-])c1 ZINC000009464939 569537804 /nfs/dbraw/zinc/53/78/04/569537804.db2.gz QUGDXNAJLHVLEE-GOSISDBHSA-N 0 0 430.388 2.321 50 30 IEEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000009488489 569539922 /nfs/dbraw/zinc/53/99/22/569539922.db2.gz YZWCKPQXDRTWHX-LFKKDODXSA-N 0 0 430.507 2.259 50 30 IEEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc(Br)c1 ZINC000009489366 569539976 /nfs/dbraw/zinc/53/99/76/569539976.db2.gz QXRCBTJNRHMFDZ-OAHLLOKOSA-N 0 0 446.301 2.407 50 30 IEEARN C[C@@H]1C[C@H](C)CN(C(=O)c2cnc3ccc(S(=O)(=O)N(C)CCC#N)cc3c2O)C1 ZINC000009495521 569541042 /nfs/dbraw/zinc/54/10/42/569541042.db2.gz JHPBHRPXXTWBEB-GASCZTMLSA-N 0 0 430.530 2.180 50 30 IEEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)OC(C)(C)C)=C(C)OC(N)=C2C(=O)OC ZINC000009695314 569561219 /nfs/dbraw/zinc/56/12/19/569561219.db2.gz HTPHQNKNJDJHME-QHCPKHFHSA-N 0 0 426.469 2.446 50 30 IEEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(N4CCOCC4)cc3)cc2C1=O ZINC000009766936 569566897 /nfs/dbraw/zinc/56/68/97/569566897.db2.gz RRLCXQOKIZYUEX-UHFFFAOYSA-N 0 0 449.463 2.101 50 30 IEEARN CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C#N)cc3F)cc2)CC1 ZINC000005943870 132275736 /nfs/dbraw/zinc/27/57/36/132275736.db2.gz GUXLEVIDDOWRJB-UHFFFAOYSA-N 0 0 425.489 2.493 50 30 IEEARN CCc1nc(N2CCN(C(=O)CNCc3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000009435847 132317715 /nfs/dbraw/zinc/31/77/15/132317715.db2.gz LTBIDCJSEHIAQG-UHFFFAOYSA-N 0 0 437.544 2.398 50 30 IEEARN C#CCOC[C@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1)C(C)C ZINC000036207419 518313276 /nfs/dbraw/zinc/31/32/76/518313276.db2.gz YDJTVNYDLNCMCK-OAHLLOKOSA-N 0 0 435.546 2.079 50 30 IEEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccc3nnc(C)n3n2)cc1OC ZINC000033271310 518327461 /nfs/dbraw/zinc/32/74/61/518327461.db2.gz RWFZHBSKTMSKDN-HNNXBMFYSA-N 0 0 429.440 2.113 50 30 IEEARN C#Cc1cccc(NCC(=O)N(CCCC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 ZINC000012606937 518366890 /nfs/dbraw/zinc/36/68/90/518366890.db2.gz XIZXKFALDOLTLD-UHFFFAOYSA-N 0 0 445.523 2.394 50 30 IEEARN C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(SC)cc3)NC(=O)N2)CC1 ZINC000067287060 518864987 /nfs/dbraw/zinc/86/49/87/518864987.db2.gz INKNWEUWHNJHRO-HXUWFJFHSA-N 0 0 430.574 2.383 50 30 IEEARN C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(OCC)cc3)NC(=O)N2)CC1 ZINC000067287721 518865243 /nfs/dbraw/zinc/86/52/43/518865243.db2.gz FWJKOHWJTUSYMW-NRFANRHFSA-N 0 0 428.533 2.060 50 30 IEEARN C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3ccccc3OCC)NC(=O)N2)CC1 ZINC000067286870 518866197 /nfs/dbraw/zinc/86/61/97/518866197.db2.gz LSTVNCLGXUNTBR-NRFANRHFSA-N 0 0 428.533 2.060 50 30 IEEARN C=CCN1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc32)CC1 ZINC000067262643 518868742 /nfs/dbraw/zinc/86/87/42/518868742.db2.gz FGRWSOUATGDGET-UHFFFAOYSA-N 0 0 434.525 2.418 50 30 IEEARN C=CCNS(=O)(=O)c1cccc(C(=O)NCc2nnc3ccc(C(F)(F)F)cn32)c1 ZINC000012768747 518957251 /nfs/dbraw/zinc/95/72/51/518957251.db2.gz KHDFSKQGFCEPLD-UHFFFAOYSA-N 0 0 439.419 2.142 50 30 IEEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@]12c1cc(Br)ccc1NC2=O ZINC000001746856 518974818 /nfs/dbraw/zinc/97/48/18/518974818.db2.gz UNUQXRQUSAUIBP-IBGZPJMESA-N 0 0 449.257 2.016 50 30 IEEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)NCCCN1CCCC1=O ZINC000012931993 519190970 /nfs/dbraw/zinc/19/09/70/519190970.db2.gz VICFORWIWQWIOA-UHFFFAOYSA-N 0 0 447.536 2.403 50 30 IEEARN C=CCn1c(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952547 519195447 /nfs/dbraw/zinc/19/54/47/519195447.db2.gz WRDZSFBUPVSGQB-UHFFFAOYSA-N 0 0 449.342 2.238 50 30 IEEARN C=CCn1c(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952545 519195827 /nfs/dbraw/zinc/19/58/27/519195827.db2.gz VILDBXYHUCIUMI-UHFFFAOYSA-N 0 0 449.342 2.238 50 30 IEEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000012761851 519251415 /nfs/dbraw/zinc/25/14/15/519251415.db2.gz NACFNLMHPRGTRK-DZGCQCFKSA-N 0 0 431.543 2.357 50 30 IEEARN CC(=O)O[C@@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@]2(O)C1 ZINC000253530157 519757242 /nfs/dbraw/zinc/75/72/42/519757242.db2.gz JLZAERUVCODZQO-CZSLBUACSA-N 0 0 446.540 2.469 50 30 biogenic IEEARN CC(C)S(=O)(=O)c1ccc(CC(=O)NCC#CCOc2ccc3c(c2)OCO3)cc1 ZINC000090730886 519787265 /nfs/dbraw/zinc/78/72/65/519787265.db2.gz UKMKRZVSKAJAHU-UHFFFAOYSA-N 0 0 429.494 2.339 50 30 IEEARN CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000012851928 519821263 /nfs/dbraw/zinc/82/12/63/519821263.db2.gz SUXWSPUYGWEZGR-KXBFYZLASA-N 0 0 429.498 2.432 50 30 IEEARN CCOC(=O)C1=C(C)NC(=Cc2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)C1=O ZINC000019794374 520479628 /nfs/dbraw/zinc/47/96/28/520479628.db2.gz UWZUDVHDMVROKW-WQRHYEAKSA-N 0 0 437.452 2.193 50 30 IEEARN CC1(C)Cc2c(C#N)c(SCC(=O)NC[C@H]3CCCO3)nc(N3CCOCC3)c2CO1 ZINC000021150632 520573951 /nfs/dbraw/zinc/57/39/51/520573951.db2.gz WHKRGJVSCAUIEO-OAHLLOKOSA-N 0 0 446.573 2.028 50 30 IEEARN CCCCNC(=O)[C@@H]1CC[C@H](C)N(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1 ZINC000058209300 520663151 /nfs/dbraw/zinc/66/31/51/520663151.db2.gz OZLOLILGISDPOB-FUHWJXTLSA-N 0 0 434.562 2.036 50 30 IEEARN COC(=O)c1cc(C)nc2nc(S[C@H](C)C(=O)NC3(C#N)CCCCC3)[nH]c(=O)c21 ZINC000048355192 521828332 /nfs/dbraw/zinc/82/83/32/521828332.db2.gz PIPOAJMSVWCUFF-GFCCVEGCSA-N 0 0 429.502 2.236 50 30 IEEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)N[C@@H](C)CO)ccc2C1=O ZINC000012900476 522818291 /nfs/dbraw/zinc/81/82/91/522818291.db2.gz ISDMRJLFXUEZDQ-RSZRJMOXSA-N 0 0 443.452 2.204 50 30 biogenic IEEARN COC(=O)C1=Nc2nnnn2[C@H](c2ccc(OC)c(OC)c2)C1C(=O)c1cccs1 ZINC000010232423 522863411 /nfs/dbraw/zinc/86/34/11/522863411.db2.gz MAQGCJUVSFJHCP-MRXNPFEDSA-N 0 0 427.442 2.077 50 30 IEEARN COC(=O)C1=C(C)NC(=Cc2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)C1=O ZINC000095483077 522870791 /nfs/dbraw/zinc/87/07/91/522870791.db2.gz MRHFAKLFDYIXKB-CXUHLZMHSA-N 0 0 436.873 2.372 50 30 IEEARN COCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)NC(C)(C)C)cc(C#N)c1=O ZINC000023658879 523502221 /nfs/dbraw/zinc/50/22/21/523502221.db2.gz USIUCUNAJDABSB-UHFFFAOYSA-N 0 0 443.475 2.420 50 30 IEEARN COC(=O)[C@@]1(C#N)[C@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@H]1c1cccc(Cl)c1Cl ZINC000252441500 523827030 /nfs/dbraw/zinc/82/70/30/523827030.db2.gz YVKGSHONDCACAF-YVTWGWGSSA-N 0 0 434.279 2.341 50 30 IEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(O)c1 ZINC000004787787 523970550 /nfs/dbraw/zinc/97/05/50/523970550.db2.gz XYVVKMQJERFTOD-LLSQANQASA-N 0 0 429.469 2.195 50 30 IEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1 ZINC000004788266 523970643 /nfs/dbraw/zinc/97/06/43/523970643.db2.gz ZMAOUEHDBVEGOX-CYFNAFFESA-N 0 0 443.496 2.498 50 30 IEEARN Cc1cccc(CCNC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)c1 ZINC000009860363 524361612 /nfs/dbraw/zinc/36/16/12/524361612.db2.gz CZANLUOXKZPDEB-MOPGFXCFSA-N 0 0 429.567 2.457 50 30 IEEARN COc1ccc(-n2c(O)cc(SC(N)=NN=Cc3cccc([N+](=O)[O-])c3)c2O)cc1 ZINC000006645291 524392639 /nfs/dbraw/zinc/39/26/39/524392639.db2.gz HFJNLHHTWHNPDV-BTZNOAQDSA-N 0 0 427.442 2.317 50 30 IEEARN C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)N=C2NCCS2)n1C ZINC000013568109 525212533 /nfs/dbraw/zinc/21/25/33/525212533.db2.gz YPCKFZCSAKRPQR-JTQLQIEISA-N 0 0 438.966 2.271 50 30 IEEARN COc1ccc2c(c1)/C(=C1/S/C(=N\S(=O)(=O)c3ccc(C)cc3)NC1=O)C(=O)N2 ZINC000017198095 525505913 /nfs/dbraw/zinc/50/59/13/525505913.db2.gz XBRLFNIZPHAVPU-NXVVXOECSA-N 0 0 429.479 2.275 50 30 IEEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)c1C#N ZINC000012568655 525688441 /nfs/dbraw/zinc/68/84/41/525688441.db2.gz IQBARBSEEXBQCW-UHFFFAOYSA-N 0 0 444.455 2.009 50 30 IEEARN COc1cccc(-c2nnn(CC(=O)Nc3c(C#N)c(C)c(C)n3C[C@H]3CCCO3)n2)c1 ZINC000012930583 525732680 /nfs/dbraw/zinc/73/26/80/525732680.db2.gz KIPSWZWEIWZFBT-GOSISDBHSA-N 0 0 435.488 2.456 50 30 IEEARN Cc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000008464085 525983650 /nfs/dbraw/zinc/98/36/50/525983650.db2.gz MENAMCGIAKXJGD-HVESIFNPSA-N 0 0 431.514 2.415 50 30 IEEARN C[C@H]1CCCCN1C(=O)CN1CCN(CC(=O)Nc2ccccc2SCC#N)CC1 ZINC000022917117 526242994 /nfs/dbraw/zinc/24/29/94/526242994.db2.gz AQZUYFVPTODKDE-SFHVURJKSA-N 0 0 429.590 2.259 50 30 IEEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCC[C@@H](S(=O)(=O)NC2CCCC2)C1 ZINC000096005375 526275708 /nfs/dbraw/zinc/27/57/08/526275708.db2.gz HJNGYOJXAFFKMT-LJQANCHMSA-N 0 0 435.594 2.199 50 30 IEEARN N#CC1(NC(=O)CSc2nnc(CCC(N)=O)n2Cc2ccco2)CCCCCC1 ZINC000012772099 526437478 /nfs/dbraw/zinc/43/74/78/526437478.db2.gz OKSBGCYOOZDGPX-UHFFFAOYSA-N 0 0 430.534 2.162 50 30 IEEARN Cc1noc(C)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000009284440 526474987 /nfs/dbraw/zinc/47/49/87/526474987.db2.gz OFVPHMPZFAGOAC-UHFFFAOYSA-N 0 0 448.501 2.338 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1 ZINC000013692690 526482876 /nfs/dbraw/zinc/48/28/76/526482876.db2.gz RTGPEFJRKUZOJS-SFHVURJKSA-N 0 0 430.530 2.389 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1 ZINC000013689305 526484521 /nfs/dbraw/zinc/48/45/21/526484521.db2.gz NEBZNEPCOQMQSW-LJQANCHMSA-N 0 0 428.464 2.076 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F ZINC000013720615 526484643 /nfs/dbraw/zinc/48/46/43/526484643.db2.gz POJLYOGZEJTWEX-IBGZPJMESA-N 0 0 428.464 2.076 50 30 IEEARN N#C[C@H](c1ccc(Br)cc1)N1CCN(c2ncc([N+](=O)[O-])cc2C(N)=O)CC1 ZINC000095468665 526511331 /nfs/dbraw/zinc/51/13/31/526511331.db2.gz VRMDVCJMQBSBDW-MRXNPFEDSA-N 0 0 445.277 2.238 50 30 IEEARN N#Cc1c(=O)n(Cc2nnc(-c3ccc(Br)cc3)o2)c(=O)n2c1CCCCC2 ZINC000012689349 526517277 /nfs/dbraw/zinc/51/72/77/526517277.db2.gz RMSCVCVAVGPABV-UHFFFAOYSA-N 0 0 442.273 2.469 50 30 IEEARN N#Cc1c2c(c(-c3ccco3)nc1N1CCN(C(=O)C(=O)NCc3ccco3)CC1)CCC2 ZINC000020649576 526530718 /nfs/dbraw/zinc/53/07/18/526530718.db2.gz QSTLPQJLGIKWEN-UHFFFAOYSA-N 0 0 445.479 2.260 50 30 IEEARN N#Cc1ccc(NC(=O)Cn2nc3c(N4CCSCC4)nc4ccccc4n3c2=O)cc1 ZINC000035425790 526653465 /nfs/dbraw/zinc/65/34/65/526653465.db2.gz DEPATIDGSFGRID-UHFFFAOYSA-N 0 0 445.508 2.108 50 30 IEEARN N#Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 ZINC000012814902 526681242 /nfs/dbraw/zinc/68/12/42/526681242.db2.gz ROFXACNWBCRNEM-UHFFFAOYSA-N 0 0 445.508 2.198 50 30 IEEARN O=C(NCc1ccccn1)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000002959197 526763945 /nfs/dbraw/zinc/76/39/45/526763945.db2.gz BIEGLGZFTGEIPR-CVEARBPZSA-N 0 0 436.946 2.155 50 30 IEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000085412614 526833328 /nfs/dbraw/zinc/83/33/28/526833328.db2.gz VGXMDBIBVLERGJ-LJQANCHMSA-N 0 0 442.493 2.387 50 30 IEEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000102700663 526956944 /nfs/dbraw/zinc/95/69/44/526956944.db2.gz ZJQUMZQFHQLJBN-XFFRXGOTSA-N 0 0 432.885 2.344 50 30 IEEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCc1ccc(S(N)(=O)=O)cc1 ZINC000013682491 527136478 /nfs/dbraw/zinc/13/64/78/527136478.db2.gz GVTPDIPNJMLANT-UHFFFAOYSA-N 0 0 440.550 2.212 50 30 IEEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c(C)n1 ZINC000013731941 527223530 /nfs/dbraw/zinc/22/35/30/527223530.db2.gz ZIAKAQNTMYNMED-GOSISDBHSA-N 0 0 428.514 2.065 50 30 IEEARN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2)c1ccccc1 ZINC000013623730 527660865 /nfs/dbraw/zinc/66/08/65/527660865.db2.gz RXCMKUGVRHFVTE-MSBDTBHYSA-N 0 0 430.507 2.326 50 30 IEEARN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2)c1ccccc1 ZINC000013623732 527661222 /nfs/dbraw/zinc/66/12/22/527661222.db2.gz RXCMKUGVRHFVTE-FXENKHCOSA-N 0 0 430.507 2.326 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F)c1ccc2c(c1)OCO2 ZINC000008990850 527662647 /nfs/dbraw/zinc/66/26/47/527662647.db2.gz OXCLQDOIDOJOCU-LDWQBRBQSA-N 0 0 434.470 2.470 50 30 IEEARN COCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc21 ZINC000002256739 555763136 /nfs/dbraw/zinc/76/31/36/555763136.db2.gz CDMJCCZXHHLOOM-BRJLIKDPSA-N 0 0 434.456 2.226 50 30 IEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1 ZINC000004761910 556010267 /nfs/dbraw/zinc/01/02/67/556010267.db2.gz VDDZWWJCBWYEOA-YHBQJITHSA-N 0 0 443.496 2.498 50 30 IEEARN CC(=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl)c1cccc([N+](=O)[O-])c1 ZINC000005295813 556043971 /nfs/dbraw/zinc/04/39/71/556043971.db2.gz PXVPQAJMZGGZJL-QTYUPHBCSA-N 0 0 431.840 2.310 50 30 IEEARN Cn1c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n(CCc3ccccc3)c2c(=O)n(C)c1=O ZINC000005360500 556048306 /nfs/dbraw/zinc/04/83/06/556048306.db2.gz TURSJGWFCOAHIR-OEAKJJBVSA-N 0 0 447.455 2.031 50 30 IEEARN O=C(NCc1cccnc1)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000002959200 556150887 /nfs/dbraw/zinc/15/08/87/556150887.db2.gz ASHVJCCEMJHJEP-HZPDHXFCSA-N 0 0 436.946 2.155 50 30 IEEARN O=C(NCc1cccnc1)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000002959201 556150974 /nfs/dbraw/zinc/15/09/74/556150974.db2.gz ASHVJCCEMJHJEP-CVEARBPZSA-N 0 0 436.946 2.155 50 30 IEEARN O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccc(I)cc1 ZINC000008834394 556225711 /nfs/dbraw/zinc/22/57/11/556225711.db2.gz KKGMYVZYWAKQTE-UHFFFAOYSA-N 0 0 429.191 2.208 50 30 IEEARN COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)c(OC)c1 ZINC000009008700 556240230 /nfs/dbraw/zinc/24/02/30/556240230.db2.gz TYUYPROSGQSZNL-GOSISDBHSA-N 0 0 428.397 2.183 50 30 IEEARN COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)c1 ZINC000009425132 556289897 /nfs/dbraw/zinc/28/98/97/556289897.db2.gz IICVRPFYKKAUTP-SFHVURJKSA-N 0 0 433.482 2.353 50 30 IEEARN Cn1c2nc(N=NCc3cccc(O)c3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000033399733 556563646 /nfs/dbraw/zinc/56/36/46/556563646.db2.gz XSSOPFCAARFRDY-KSEXSDGBSA-N 0 0 438.875 2.287 50 30 IEEARN Cc1cc(C)n2nc(CCCNC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)c(C#N)c2n1 ZINC000032913230 556589573 /nfs/dbraw/zinc/58/95/73/556589573.db2.gz HQOATDIICPUMLM-UHFFFAOYSA-N 0 0 431.500 2.076 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1C ZINC000017179824 556671779 /nfs/dbraw/zinc/67/17/79/556671779.db2.gz MAOCKPJMWIKIDB-NRFANRHFSA-N 0 0 437.496 2.309 50 30 IEEARN COc1ccc([C@@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000018219361 556687435 /nfs/dbraw/zinc/68/74/35/556687435.db2.gz HSGIBEKALQPYQS-KRWDZBQOSA-N 0 0 425.485 2.302 50 30 IEEARN COc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1S(=O)(=O)N1CCCCC1 ZINC000013726234 556717047 /nfs/dbraw/zinc/71/70/47/556717047.db2.gz MSBKKXAYZNUGMG-UHFFFAOYSA-N 0 0 445.545 2.148 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1F ZINC000013723977 556718968 /nfs/dbraw/zinc/71/89/68/556718968.db2.gz NEMSXDMOLNMVAI-IBGZPJMESA-N 0 0 430.432 2.338 50 30 IEEARN C=CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1 ZINC000022999021 556841557 /nfs/dbraw/zinc/84/15/57/556841557.db2.gz ROXIWEOFPRKLOM-QHCPKHFHSA-N 0 0 435.572 2.034 50 30 IEEARN COc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O ZINC000020028858 556967883 /nfs/dbraw/zinc/96/78/83/556967883.db2.gz WSZNBFUYUJICLM-QFIPXVFZSA-N 0 0 440.496 2.447 50 30 IEEARN C=CCn1c(=O)c(=O)n(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc21 ZINC000033268684 556985606 /nfs/dbraw/zinc/98/56/06/556985606.db2.gz WGFDAMFPUGVEQB-UHFFFAOYSA-N 0 0 438.915 2.351 50 30 IEEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 ZINC000023107296 557001911 /nfs/dbraw/zinc/00/19/11/557001911.db2.gz ZVMAKOUCDUZUAM-LJQANCHMSA-N 0 0 430.867 2.479 50 30 IEEARN CCOc1cc(C#N)ccc1OCC(=O)NCc1cccc(S(=O)(=O)NC(C)C)c1 ZINC000023111711 557004341 /nfs/dbraw/zinc/00/43/41/557004341.db2.gz BNMNTIBTFGCADH-UHFFFAOYSA-N 0 0 431.514 2.339 50 30 IEEARN CC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000023146471 557020882 /nfs/dbraw/zinc/02/08/82/557020882.db2.gz DOKXYLYROLSBIO-IBGZPJMESA-N 0 0 447.495 2.245 50 30 IEEARN COc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(F)c2)cc1OC ZINC000046134737 557041203 /nfs/dbraw/zinc/04/12/03/557041203.db2.gz FTYWUUSKXPTSEP-UHFFFAOYSA-N 0 0 430.480 2.373 50 30 IEEARN COc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(F)cc2)cc1OC ZINC000046134848 557041574 /nfs/dbraw/zinc/04/15/74/557041574.db2.gz GPCAOOOJCZXYNJ-UHFFFAOYSA-N 0 0 430.480 2.373 50 30 IEEARN N#Cc1ccccc1CSCCNC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 ZINC000023187471 557042086 /nfs/dbraw/zinc/04/20/86/557042086.db2.gz FLUKEPANRZUUFE-UHFFFAOYSA-N 0 0 444.582 2.404 50 30 IEEARN C=CCn1c(SCC(=O)NCc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccs1 ZINC000098086759 557122548 /nfs/dbraw/zinc/12/25/48/557122548.db2.gz BIKSCDTVWRONHA-UHFFFAOYSA-N 0 0 449.583 2.249 50 30 IEEARN CC1(C)CC(=O)C(=CNCCN2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)C(=O)C1 ZINC000100587830 557265731 /nfs/dbraw/zinc/26/57/31/557265731.db2.gz RMBIAJVGGDQOPO-UHFFFAOYSA-N 0 0 446.979 2.328 50 30 IEEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1cc(Br)c(O)c(OC)c1 ZINC000102014228 557297974 /nfs/dbraw/zinc/29/79/74/557297974.db2.gz NXSISCUBSDSTEL-OWCSCZDJSA-N 0 0 438.274 2.419 50 30 IEEARN C=CCOC(=O)[C@@H]1[C@H](c2ccc(OC)c(OC)c2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000102002775 557311954 /nfs/dbraw/zinc/31/19/54/557311954.db2.gz FYTVLKXIRDHQFJ-UGTOYMOASA-N 0 0 432.469 2.202 50 30 IEEARN N#Cc1ccccc1S(=O)(=O)NCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000014246528 557327773 /nfs/dbraw/zinc/32/77/73/557327773.db2.gz CCRYWWLMEDZVCQ-SFHVURJKSA-N 0 0 441.509 2.362 50 30 IEEARN COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)cc1S(=O)(=O)NC1CC1 ZINC000014246385 557328084 /nfs/dbraw/zinc/32/80/84/557328084.db2.gz TWRAGPZHDDFIFT-CYBMUJFWSA-N 0 0 443.481 2.192 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102487009 557331413 /nfs/dbraw/zinc/33/14/13/557331413.db2.gz YCZCXVDKBAQWRP-NHFXJNLRSA-N 0 0 437.452 2.349 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102487717 557331449 /nfs/dbraw/zinc/33/14/49/557331449.db2.gz KQHUKPXKCHZRFF-NHFXJNLRSA-N 0 0 437.452 2.349 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000102550445 557358174 /nfs/dbraw/zinc/35/81/74/557358174.db2.gz KSSLBOCODHHZDI-SELCWUDQSA-N 0 0 430.388 2.165 50 30 IEEARN COc1cccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000102670893 557362894 /nfs/dbraw/zinc/36/28/94/557362894.db2.gz YZHLEDGTSBGAOD-QZDOXPCSSA-N 0 0 446.550 2.371 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1)c1ccc(Cl)cc1 ZINC000102714120 557374414 /nfs/dbraw/zinc/37/44/14/557374414.db2.gz FTLAPWGSXZKGEK-WOOAAIBNSA-N 0 0 427.888 2.489 50 30 IEEARN O=C(Cc1cccs1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000102714438 557374425 /nfs/dbraw/zinc/37/44/25/557374425.db2.gz OYWBCXJSNRFLAO-HZXHBTMASA-N 0 0 436.536 2.321 50 30 IEEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 ZINC000102716250 557374964 /nfs/dbraw/zinc/37/49/64/557374964.db2.gz IAKXZFLSAKKFCH-AQJJMAKXSA-N 0 0 444.534 2.302 50 30 IEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1 ZINC000102738674 557380303 /nfs/dbraw/zinc/38/03/03/557380303.db2.gz VYVSYGUCFFQLNG-LFVOPCPISA-N 0 0 444.557 2.242 50 30 IEEARN COCCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccccc1 ZINC000102893863 557405850 /nfs/dbraw/zinc/40/58/50/557405850.db2.gz HJVPSICUSZKHHW-LFVOPCPISA-N 0 0 444.509 2.005 50 30 IEEARN C=C[C@@](C)(CO)N1CCO[C@@H](CN(CCOC)C(=O)c2cccc(C(F)(F)F)c2)C1 ZINC000105039129 557473327 /nfs/dbraw/zinc/47/33/27/557473327.db2.gz QDAZPQLCVQVLPE-ICSRJNTNSA-N 0 0 430.467 2.432 50 30 IEEARN CCOC(=O)C1=C(c2ccccc2)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(C#N)cc1 ZINC000044974261 557542232 /nfs/dbraw/zinc/54/22/32/557542232.db2.gz VLISLLOVCFFBIK-GOSISDBHSA-N 0 0 442.475 2.487 50 30 IEEARN COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N[C@](C)(C#N)CN(C)C ZINC000239636995 557844761 /nfs/dbraw/zinc/84/47/61/557844761.db2.gz BIDZULMWDPJFJH-JOCHJYFZSA-N 0 0 442.541 2.020 50 30 IEEARN N#Cc1cccc(Cn2cnc3c2c(=O)n(C[C@H]2CCCO2)c(=O)n3-c2ccccc2)c1 ZINC000034694352 557848790 /nfs/dbraw/zinc/84/87/90/557848790.db2.gz CWJKRXIXZGHECH-HXUWFJFHSA-N 0 0 427.464 2.448 50 30 IEEARN C=CCN1c2ccccc2[C@@]2(C1=O)c1c(c3ccccc3oc1=O)OC(N)=C2C(=O)OC ZINC000001321272 562921214 /nfs/dbraw/zinc/92/12/14/562921214.db2.gz VYRDCPWUEHZBAN-XMMPIXPASA-N 0 0 430.416 2.347 50 30 biogenic IEEARN COc1ccc(CCN2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000009267138 562968704 /nfs/dbraw/zinc/96/87/04/562968704.db2.gz KUGUJRMVDRFOKL-DJCGZYENSA-N 0 0 440.587 2.389 50 30 IEEARN COc1ccccc1N1/C(=N/C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000009451051 562971384 /nfs/dbraw/zinc/97/13/84/562971384.db2.gz UPFYHTYAMDTRLR-WLOXRLQYSA-N 0 0 432.523 2.376 50 30 IEEARN O=C(NCc1ccccn1)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000009529937 562972971 /nfs/dbraw/zinc/97/29/71/562972971.db2.gz BIEGLGZFTGEIPR-JKSUJKDBSA-N 0 0 436.946 2.155 50 30 IEEARN Cc1cccc(CCNC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)c1 ZINC000009860364 562977477 /nfs/dbraw/zinc/97/74/77/562977477.db2.gz CZANLUOXKZPDEB-OALUTQOASA-N 0 0 429.567 2.457 50 30 IEEARN Cc1ccc(CCNC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1 ZINC000009860352 562977504 /nfs/dbraw/zinc/97/75/04/562977504.db2.gz ZGRIUUAWQWWHBS-OALUTQOASA-N 0 0 429.567 2.457 50 30 IEEARN Cc1ccc(CCNC(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 ZINC000009860535 562977587 /nfs/dbraw/zinc/97/75/87/562977587.db2.gz XELXKGWYBRYUJB-WOJBJXKFSA-N 0 0 443.594 2.386 50 30 IEEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](CNS(=O)(=O)c3cccs3)C2)o1 ZINC000012373550 562981853 /nfs/dbraw/zinc/98/18/53/562981853.db2.gz VPXLYCDQZHKCFN-HNNXBMFYSA-N 0 0 436.555 2.294 50 30 IEEARN CC(=O)O[C@@H]1CC[C@]2(C=O)[C@@H]3CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@]2(O)C1 ZINC000257356641 568731577 /nfs/dbraw/zinc/73/15/77/568731577.db2.gz JLZAERUVCODZQO-JDFDKFOJSA-N 0 0 446.540 2.469 50 30 IEEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](F)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C ZINC000257356926 568731581 /nfs/dbraw/zinc/73/15/81/568731581.db2.gz LCPNGLRHGATCBG-YLHUOLQBSA-N 0 0 438.467 2.024 50 30 IEEARN O=C(N=C(NCCN1CCOCC1)Nc1cc(F)cc(F)c1)c1ccc2c(c1)OCO2 ZINC000046140717 568788746 /nfs/dbraw/zinc/78/87/46/568788746.db2.gz WBTOGRPGKXFSAG-UHFFFAOYSA-N 0 0 432.427 2.224 50 30 IEEARN O=C(C#Cc1ccccc1)N1CCC2(C[C@@H]2C(=O)N2CCN(c3ccccn3)CC2)CC1 ZINC000012150102 568821523 /nfs/dbraw/zinc/82/15/23/568821523.db2.gz PJAQJMOGQYOVDZ-JOCHJYFZSA-N 0 0 428.536 2.411 50 30 IEEARN C=CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCOCC2)SC1=S ZINC000001167281 568832904 /nfs/dbraw/zinc/83/29/04/568832904.db2.gz LHNFHLNBGRWCPB-PTNGSMBKSA-N 0 0 428.539 2.227 50 30 IEEARN OCC[C@H]1O[C@@]12[C@@]1(CCCO1)[C@]1(CCCO1)[C@@]1(CCCO1)[C@]1(CCCO1)[C@@]21CCCO1 ZINC000101143223 568843700 /nfs/dbraw/zinc/84/37/00/568843700.db2.gz UAGXVAUAGVNGFH-RDYJQQOASA-N 0 0 436.545 2.266 50 30 IEEARN CNC(=O)c1ccc(CN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C2CC2)cc1 ZINC000026123455 568852453 /nfs/dbraw/zinc/85/24/53/568852453.db2.gz NRBKQHZEDPBJAX-UHFFFAOYSA-N 0 0 440.525 2.043 50 30 IEEARN C=CCn1c(SCC(=O)N[C@@H]2CCOc3ccccc32)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000024712412 568860858 /nfs/dbraw/zinc/86/08/58/568860858.db2.gz GRZJQJSUKZFKKD-GOEBONIOSA-N 0 0 448.570 2.098 50 30 IEEARN COCCNC(=O)COc1ccc2c(c1)O/C(=C/c1ccc(OC)c(OC)c1OC)C2=O ZINC000524729599 568903857 /nfs/dbraw/zinc/90/38/57/568903857.db2.gz ZYGPYWRLGRRCQT-YBFXNURJSA-N 0 0 443.452 2.470 50 30 biogenic IEEARN C[C@H](C(=O)NC[C@@H](C)c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000016635242 568926801 /nfs/dbraw/zinc/92/68/01/568926801.db2.gz DZQIYFNRSCBVIO-RTBURBONSA-N 0 0 440.569 2.173 50 30 IEEARN C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000170596485 569142139 /nfs/dbraw/zinc/14/21/39/569142139.db2.gz OASLXNHZWNKAPN-QGZVFWFLSA-N 0 0 438.553 2.345 50 30 IEEARN COC(=O)[C@@]1(C#N)[C@H]2C=CC(C(C)=O)=CN2[C@H](C(N)=O)[C@H]1c1cccc(Cl)c1Cl ZINC000252441498 569183644 /nfs/dbraw/zinc/18/36/44/569183644.db2.gz YVKGSHONDCACAF-UOSKARGWSA-N 0 0 434.279 2.341 50 30 IEEARN Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CSc1ncc(C#N)c(N)n1 ZINC000027316739 569190327 /nfs/dbraw/zinc/19/03/27/569190327.db2.gz IIXNRQXRJRBTRC-UHFFFAOYSA-N 0 0 449.334 2.191 50 30 IEEARN FC(F)(F)c1cccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 ZINC000252634635 569207637 /nfs/dbraw/zinc/20/76/37/569207637.db2.gz WPOUPENEHATHKV-UHFFFAOYSA-N 0 0 437.426 2.010 50 30 IEEARN COCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1cccc(F)c1 ZINC000252667414 569209716 /nfs/dbraw/zinc/20/97/16/569209716.db2.gz DBOJUNKJJQDEPM-UHFFFAOYSA-N 0 0 431.427 2.356 50 30 IEEARN C=CCNC(=O)CN1CCN(CC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)CC1 ZINC000027559790 569272576 /nfs/dbraw/zinc/27/25/76/569272576.db2.gz VZJMZRCUWQJZQY-UHFFFAOYSA-N 0 0 449.555 2.106 50 30 IEEARN C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/CC#N)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253502318 569283563 /nfs/dbraw/zinc/28/35/63/569283563.db2.gz YTBSWTZLBNCNMW-YOWVPKIJSA-N 0 0 442.556 2.294 50 30 IEEARN COc1ccc(S(=O)(=O)CCC(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)cc1 ZINC000010029523 569299208 /nfs/dbraw/zinc/29/92/08/569299208.db2.gz KGXNXBBTRGOWQU-UHFFFAOYSA-N 0 0 447.538 2.335 50 30 IEEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000012080317 569303705 /nfs/dbraw/zinc/30/37/05/569303705.db2.gz GTPQQCMIGHOVKJ-GOSISDBHSA-N 0 0 441.484 2.052 50 30 IEEARN NC(=O)[C@H](CO)NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc21 ZINC000328591978 569317096 /nfs/dbraw/zinc/31/70/96/569317096.db2.gz JYVAFBDFMLDEOV-INIZCTEOSA-N 0 0 448.432 2.081 50 30 IEEARN CCCn1c(N)c(C(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)c(=O)[nH]c1=O ZINC000019359339 569318890 /nfs/dbraw/zinc/31/88/90/569318890.db2.gz QKSCGPNPWZKUPM-UHFFFAOYSA-N 0 0 427.408 2.098 50 30 IEEARN CN(C)C(=O)Cn1cc(NC(=O)C(=O)Nc2ccc(Oc3ccc(C#N)cc3)cc2)cn1 ZINC000079023457 569322697 /nfs/dbraw/zinc/32/26/97/569322697.db2.gz MRQXUMGVLSNXHZ-UHFFFAOYSA-N 0 0 432.440 2.212 50 30 IEEARN COc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020219563 569356811 /nfs/dbraw/zinc/35/68/11/569356811.db2.gz NMRODQFYORODGO-OAQYLSRUSA-N 0 0 437.496 2.391 50 30 IEEARN N#Cc1ccc(S(=O)(=O)N2CCC[C@H](Cc3n[nH]c(=O)n3-c3ccccc3F)C2)cc1 ZINC000225551215 569404328 /nfs/dbraw/zinc/40/43/28/569404328.db2.gz QUCMCCUHLYILKJ-MRXNPFEDSA-N 0 0 441.488 2.215 50 30 IEEARN COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000002664786 569416469 /nfs/dbraw/zinc/41/64/69/569416469.db2.gz GWUJFVCHXHJGDO-UHFFFAOYSA-N 0 0 427.482 2.419 50 30 IEEARN C=CCNC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1 ZINC000002912044 569424998 /nfs/dbraw/zinc/42/49/98/569424998.db2.gz AULWWXMLVRDRET-UHFFFAOYSA-N 0 0 431.514 2.248 50 30 IEEARN N#C[C@@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1 ZINC000003267792 569443441 /nfs/dbraw/zinc/44/34/41/569443441.db2.gz SUQAPMQAFSXFIK-GOSISDBHSA-N 0 0 428.496 2.255 50 30 IEEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc2c(c1)nc1n(c2=O)CCC1 ZINC000003450130 569451599 /nfs/dbraw/zinc/45/15/99/569451599.db2.gz MTIIQQXQFXQDOP-UHFFFAOYSA-N 0 0 438.465 2.392 50 30 IEEARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3ccsc3)sc2=C(C#N)[C@@H]1c1ccsc1 ZINC000003663019 569455944 /nfs/dbraw/zinc/45/59/44/569455944.db2.gz OTAXFTAHIYIILJ-GSHXUFRSSA-N 0 0 441.559 2.024 50 30 IEEARN C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)N(CCC#N)c2ccc(F)cc2)C1=O ZINC000031633108 569456909 /nfs/dbraw/zinc/45/69/09/569456909.db2.gz CPCJRZKCKPULIE-OAQYLSRUSA-N 0 0 439.403 2.448 50 30 IEEARN C[C@H](CO)N(/N=C/c1cc(Br)ccc1O)C1=NS(=O)(=O)c2ccccc21 ZINC000008660773 569469705 /nfs/dbraw/zinc/46/97/05/569469705.db2.gz YHIUNASSSRIDOX-YXZFXQPTSA-N 0 0 438.303 2.321 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1C ZINC000008767439 569474884 /nfs/dbraw/zinc/47/48/84/569474884.db2.gz PKSPODSJWVJAKK-NRFANRHFSA-N 0 0 437.496 2.309 50 30 IEEARN Cn1c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n(CCCc3ccccc3)c2c(=O)[nH]c1=O ZINC000008809488 569476525 /nfs/dbraw/zinc/47/65/25/569476525.db2.gz JAGRAVSGXUCDBU-OEAKJJBVSA-N 0 0 447.455 2.410 50 30 IEEARN COc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1 ZINC000008871159 569480730 /nfs/dbraw/zinc/48/07/30/569480730.db2.gz RZJIJURKLMHKKZ-FQEVSTJZSA-N 0 0 437.525 2.429 50 30 IEEARN COc1ccc(-c2nnc(SCc3nc4ccccc4c(=O)n3CC#N)n2N)cc1OC ZINC000008942953 569488760 /nfs/dbraw/zinc/48/87/60/569488760.db2.gz UGVITAPNRFBBPQ-UHFFFAOYSA-N 0 0 449.496 2.202 50 30 IEEARN COc1ccc(NC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)cc1N1CCCC1=O ZINC000040134016 569490484 /nfs/dbraw/zinc/49/04/84/569490484.db2.gz MHTMGUQGJITQPN-UHFFFAOYSA-N 0 0 427.482 2.247 50 30 IEEARN C[C@H](OC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000009012311 569496555 /nfs/dbraw/zinc/49/65/55/569496555.db2.gz KIQPNKOJBQMEPX-ZDUSSCGKSA-N 0 0 435.889 2.450 50 30 IEEARN COCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(OC)cc1 ZINC000009210134 569511613 /nfs/dbraw/zinc/51/16/13/569511613.db2.gz CMJOIVBVLOKRPT-SZXQPVLSSA-N 0 0 443.463 2.225 50 30 IEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009271554 569517832 /nfs/dbraw/zinc/51/78/32/569517832.db2.gz WFIMTYYKNZWBCM-GHNGSUTGSA-N 0 0 443.481 2.410 50 30 IEEARN Cc1cc(C)c(C#N)c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1 ZINC000009402858 569529439 /nfs/dbraw/zinc/52/94/39/569529439.db2.gz NDAPMLKVNKVHFU-UHFFFAOYSA-N 0 0 446.554 2.322 50 30 IEEARN COC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009425071 569533116 /nfs/dbraw/zinc/53/31/16/569533116.db2.gz XNGSMRVCBRNQCC-KRWDZBQOSA-N 0 0 431.466 2.122 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000009424684 569533137 /nfs/dbraw/zinc/53/31/37/569533137.db2.gz XTQUHJPSSYIQDF-SFHVURJKSA-N 0 0 430.388 2.321 50 30 IEEARN O=C(C[C@H]1SC(N=Nc2csc(=O)[nH]2)NC1=O)Nc1ccc(Br)cc1 ZINC000009428219 569533518 /nfs/dbraw/zinc/53/35/18/569533518.db2.gz FPKXACRVVIBRQT-SECBINFHSA-N 0 0 442.320 2.135 50 30 IEEARN N#CCOc1ccccc1C1=NO[C@@H]2[C@@H]3C[C@H]([C@H]12)[C@H]1C(=O)N(Cc2cccnc2)C(=O)[C@@H]31 ZINC000009446860 569536024 /nfs/dbraw/zinc/53/60/24/569536024.db2.gz ZJVAWWXWSPYHTM-BIPLRESBSA-N 0 0 428.448 2.154 50 30 IEEARN C=CCn1c(SCC(=O)OCC)nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2c1=O ZINC000009474200 569539032 /nfs/dbraw/zinc/53/90/32/569539032.db2.gz PKWNVAABZVSTFI-HNNXBMFYSA-N 0 0 431.514 2.147 50 30 IEEARN N#CCn1c(=O)c2ccccc2nc1CSc1nc2ccccc2c(=O)n1CCCO ZINC000009491796 569540456 /nfs/dbraw/zinc/54/04/56/569540456.db2.gz MATCTMPVIDEEGU-UHFFFAOYSA-N 0 0 433.493 2.305 50 30 IEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@]12c1ccccc1N(C)C2=O ZINC000009557515 569546893 /nfs/dbraw/zinc/54/68/93/569546893.db2.gz PKSSLOBCJQRYBS-DLUDVSRJSA-N 0 0 448.475 2.365 50 30 IEEARN CN1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000009579795 569548556 /nfs/dbraw/zinc/54/85/56/569548556.db2.gz YTEOLNYBQLLEBJ-KRWDZBQOSA-N 0 0 444.495 2.034 50 30 IEEARN C=CCN1C(=O)N[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C1CN1CCN(C(C)=O)CC1 ZINC000035991795 518839523 /nfs/dbraw/zinc/83/95/23/518839523.db2.gz DDFMZZUQZRPPHP-QFIPXVFZSA-N 0 0 440.544 2.229 50 30 IEEARN C=CCNC(=O)N1CCN([C@@H](C(=O)NCCc2ccccc2OC)C2CCCC2)CC1 ZINC000036310655 518905405 /nfs/dbraw/zinc/90/54/05/518905405.db2.gz DKWMLPWOMZUCJS-JOCHJYFZSA-N 0 0 428.577 2.426 50 30 IEEARN C=CCNC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccccc2)CC1 ZINC000036211649 518928118 /nfs/dbraw/zinc/92/81/18/518928118.db2.gz FUANTBRBHMSRLP-JOCHJYFZSA-N 0 0 449.507 2.368 50 30 IEEARN C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](c2nccn2C)c2ccccc2OC)c1 ZINC000012520038 518957034 /nfs/dbraw/zinc/95/70/34/518957034.db2.gz UQERWPKJDAUOLT-HXUWFJFHSA-N 0 0 440.525 2.412 50 30 IEEARN C=CCOc1ccc(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1OC ZINC000012618491 519027011 /nfs/dbraw/zinc/02/70/11/519027011.db2.gz AQYSIEFKDPGIJN-UHFFFAOYSA-N 0 0 440.525 2.287 50 30 IEEARN C=CCOc1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1OC ZINC000013108945 519027952 /nfs/dbraw/zinc/02/79/52/519027952.db2.gz GUEPKIMCOIPLKD-UHFFFAOYSA-N 0 0 444.509 2.463 50 30 IEEARN C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NCC(=O)NCCC)nc2c1=O ZINC000072428677 519149619 /nfs/dbraw/zinc/14/96/19/519149619.db2.gz HZBCSGWFGRPHGQ-UHFFFAOYSA-N 0 0 427.892 2.258 50 30 IEEARN C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)NCc2ccc(C)cc2)c1=O ZINC000021655872 519162557 /nfs/dbraw/zinc/16/25/57/519162557.db2.gz LUCGLSTXMZGCOI-UHFFFAOYSA-N 0 0 441.557 2.277 50 30 IEEARN C=CCn1c(=O)c2sc(N3CCCCC3)nc2n(CC(=O)NCc2ccccc2)c1=O ZINC000021655684 519163879 /nfs/dbraw/zinc/16/38/79/519163879.db2.gz DFNLUXTVJLJBLL-UHFFFAOYSA-N 0 0 439.541 2.112 50 30 IEEARN C=CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CCOCC1 ZINC000009327834 519177507 /nfs/dbraw/zinc/17/75/07/519177507.db2.gz KKZFVPVDWHYYCJ-UHFFFAOYSA-N 0 0 449.964 2.041 50 30 IEEARN C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000009327666 519182145 /nfs/dbraw/zinc/18/21/45/519182145.db2.gz MEORCTBEGKJRAW-UHFFFAOYSA-N 0 0 441.469 2.447 50 30 IEEARN C=CCn1c(SCC(=O)N([C@H](C)CC)[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O ZINC000009666158 519201227 /nfs/dbraw/zinc/20/12/27/519201227.db2.gz XOSQPFZFVQJPSG-CVEARBPZSA-N 0 0 449.598 2.489 50 30 IEEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000032777553 519218279 /nfs/dbraw/zinc/21/82/79/519218279.db2.gz PGQCILDROCGEKO-LLVKDONJSA-N 0 0 428.486 2.375 50 30 IEEARN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000013320047 519223859 /nfs/dbraw/zinc/22/38/59/519223859.db2.gz QPPWRAHUTZFLPY-OAHLLOKOSA-N 0 0 435.575 2.334 50 30 IEEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C#N)cc2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000012899077 519256705 /nfs/dbraw/zinc/25/67/05/519256705.db2.gz LTCYFTUXYLPOES-HIFRSBDPSA-N 0 0 431.543 2.357 50 30 IEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cc2ccccc2oc1=O ZINC000100874727 519263173 /nfs/dbraw/zinc/26/31/73/519263173.db2.gz JKENLVVQCPXFRX-XDOYNYLZSA-N 0 0 441.490 2.384 50 30 IEEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](F)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C ZINC000257356924 519755239 /nfs/dbraw/zinc/75/52/39/519755239.db2.gz LCPNGLRHGATCBG-IPKNCNMQSA-N 0 0 438.467 2.024 50 30 IEEARN CC(C)c1nc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020647401 519866015 /nfs/dbraw/zinc/86/60/15/519866015.db2.gz SSWVLEDZHCBNAN-UHFFFAOYSA-N 0 0 439.560 2.199 50 30 IEEARN CCCCn1c(N)c(N(C)C(=O)C=Cc2cn(CCC#N)c3ccccc23)c(=O)[nH]c1=O ZINC000009647962 521364811 /nfs/dbraw/zinc/36/48/11/521364811.db2.gz RNOGFQXIPIKZSA-ZHACJKMWSA-N 0 0 434.500 2.463 50 30 IEEARN COC(=O)C1=Nc2nnnn2[C@@H](c2cc(OC)ccc2OC)C1C(=O)c1cccs1 ZINC000010232428 522863521 /nfs/dbraw/zinc/86/35/21/522863521.db2.gz RLJJRQHHKRJDFK-INIZCTEOSA-N 0 0 427.442 2.077 50 30 IEEARN COc1cc([C@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CCC3)ccc1OC(F)F ZINC000012566017 522967555 /nfs/dbraw/zinc/96/75/55/522967555.db2.gz RIWGMGHFONCKNW-OAHLLOKOSA-N 0 0 433.411 2.259 50 30 IEEARN CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N=C1NCCS1 ZINC000009263958 523192591 /nfs/dbraw/zinc/19/25/91/523192591.db2.gz XCVAHPZSMQTFCZ-UHFFFAOYSA-N 0 0 438.966 2.193 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)c(OC)c1 ZINC000102746093 523375532 /nfs/dbraw/zinc/37/55/32/523375532.db2.gz XJIBWJJCYQBYAE-NHFXJNLRSA-N 0 0 442.468 2.051 50 30 IEEARN COc1ccc(CNC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1 ZINC000005494129 524066899 /nfs/dbraw/zinc/06/68/99/524066899.db2.gz LWQFUZHWEAAJQT-ROUUACIJSA-N 0 0 431.539 2.115 50 30 IEEARN C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(CC(=O)NC2CC2)CC1 ZINC000022775891 524289094 /nfs/dbraw/zinc/28/90/94/524289094.db2.gz UJUBMLAUXNGUFN-HNNXBMFYSA-N 0 0 429.590 2.112 50 30 IEEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1 ZINC000013687844 524297048 /nfs/dbraw/zinc/29/70/48/524297048.db2.gz CXOHASDSSPQFQE-FQEVSTJZSA-N 0 0 441.459 2.140 50 30 IEEARN Cc1cccc(CCNC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)c1 ZINC000009860366 524361813 /nfs/dbraw/zinc/36/18/13/524361813.db2.gz CZANLUOXKZPDEB-RBUKOAKNSA-N 0 0 429.567 2.457 50 30 IEEARN Cc1cccc(N2CCN(C(N)=NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)c1C ZINC000020857309 524543005 /nfs/dbraw/zinc/54/30/05/524543005.db2.gz RZXYTHSEDMLZBZ-UHFFFAOYSA-N 0 0 431.518 2.346 50 30 IEEARN COc1ccc(NC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)c(OC)c1 ZINC000020618089 524631598 /nfs/dbraw/zinc/63/15/98/524631598.db2.gz AFGJIWNPBVDDEM-FUHWJXTLSA-N 0 0 447.538 2.446 50 30 IEEARN Cc1cc(CN2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3C[C@H]3CCCO3)CC2)no1 ZINC000022789804 524694328 /nfs/dbraw/zinc/69/43/28/524694328.db2.gz KKEPJNYXPZBUAN-HXUWFJFHSA-N 0 0 440.548 2.208 50 30 IEEARN COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)cc1OC ZINC000009111025 525221832 /nfs/dbraw/zinc/22/18/32/525221832.db2.gz PIBXMQGHEIJLJX-GOSISDBHSA-N 0 0 428.397 2.183 50 30 IEEARN COc1cccc(CN2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009187539 525926850 /nfs/dbraw/zinc/92/68/50/525926850.db2.gz YZHLEDGTSBGAOD-ZSBAHVMLSA-N 0 0 446.550 2.371 50 30 IEEARN C[C@@H](c1ccc(F)cc1)N(C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000012768895 526054340 /nfs/dbraw/zinc/05/43/40/526054340.db2.gz FANLFZDXOZZTGM-KRWDZBQOSA-N 0 0 444.532 2.223 50 30 IEEARN N#CCCN(C(=O)COC(=O)CCNS(=O)(=O)c1cccs1)c1ccccc1F ZINC000021180685 526449375 /nfs/dbraw/zinc/44/93/75/526449375.db2.gz HPWRYKDQHTZIRA-UHFFFAOYSA-N 0 0 439.490 2.046 50 30 IEEARN O=C(CCCn1c(=O)oc2ccccc21)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035338922 526469621 /nfs/dbraw/zinc/46/96/21/526469621.db2.gz RVRLFVSNZRJHIF-UHFFFAOYSA-N 0 0 442.497 2.484 50 30 IEEARN N#CCSc1ccccc1C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000021703936 526477891 /nfs/dbraw/zinc/47/78/91/526477891.db2.gz ZBVVMTYSDRYURR-UHFFFAOYSA-N 0 0 431.539 2.253 50 30 IEEARN N#CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccco1 ZINC000013115294 526480026 /nfs/dbraw/zinc/48/00/26/526480026.db2.gz VCGTWNVUOGGSLB-UHFFFAOYSA-N 0 0 445.526 2.223 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1 ZINC000013689956 526484842 /nfs/dbraw/zinc/48/48/42/526484842.db2.gz OMRXWXKOQHUXRR-IBGZPJMESA-N 0 0 428.464 2.076 50 30 IEEARN N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN(c3ccccc3O)CC2)CC1 ZINC000095462345 526511445 /nfs/dbraw/zinc/51/14/45/526511445.db2.gz UZXJNNGUHGHPEJ-JOCHJYFZSA-N 0 0 437.519 2.062 50 30 IEEARN N#Cc1ccc(C(=O)N2CCC(N3CCN(Cc4cccc(F)c4)C(=O)C3=O)CC2)cc1 ZINC000035376425 526589605 /nfs/dbraw/zinc/58/96/05/526589605.db2.gz BPDQNTTYTHQQBD-UHFFFAOYSA-N 0 0 434.471 2.173 50 30 IEEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)c(C)n1 ZINC000013732423 527222708 /nfs/dbraw/zinc/22/27/08/527222708.db2.gz LXKWVOXWYKDXLK-HXUWFJFHSA-N 0 0 440.475 2.143 50 30 IEEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c(C)n1 ZINC000013691111 527223083 /nfs/dbraw/zinc/22/30/83/527223083.db2.gz UNYLQKBXCIGUHO-IBGZPJMESA-N 0 0 442.541 2.456 50 30 IEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1 ZINC000012323994 527607127 /nfs/dbraw/zinc/60/71/27/527607127.db2.gz YTODGMHFQPTCQR-HXUWFJFHSA-N 0 0 442.491 2.087 50 30 IEEARN CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OCCOC)C1 ZINC000004327569 535525194 /nfs/dbraw/zinc/52/51/94/535525194.db2.gz ZGOMWXWJPHFVKE-HZPDHXFCSA-N 0 0 426.473 2.206 50 30 IEEARN COCc1cc(C)n(CC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c(=O)c1C#N ZINC000009273748 536704069 /nfs/dbraw/zinc/70/40/69/536704069.db2.gz GNOBIJSJEONJFW-UHFFFAOYSA-N 0 0 430.892 2.304 50 30 IEEARN Cc1nc(SCC(=O)Nc2cccc(C#N)c2)c2c(n1)n(CC(C)C)c(=O)n(C)c2=O ZINC000010525764 555563169 /nfs/dbraw/zinc/56/31/69/555563169.db2.gz DEMXCMNAINSSIG-UHFFFAOYSA-N 0 0 438.513 2.057 50 30 IEEARN Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1 ZINC000002246223 555761938 /nfs/dbraw/zinc/76/19/38/555761938.db2.gz OTQSDBCOMHJBFH-DFLSZHIOSA-N 0 0 446.467 2.369 50 30 IEEARN N#C[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2nc1N1CCOCC1 ZINC000002305120 555767252 /nfs/dbraw/zinc/76/72/52/555767252.db2.gz FVWASYGMZWSUCZ-INIZCTEOSA-N 0 0 431.452 2.119 50 30 IEEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2C(=O)OC)n(-c2cccc(OC)c2)c1=O ZINC000034694639 555809687 /nfs/dbraw/zinc/80/96/87/555809687.db2.gz KWFVOPRNDBZOOB-UHFFFAOYSA-N 0 0 446.463 2.378 50 30 IEEARN C=CCOc1ccc(-c2nnc(CCC(=O)NCC[NH+]3CCCCC3)c(=O)[n-]2)cc1OC ZINC000034766195 555906380 /nfs/dbraw/zinc/90/63/80/555906380.db2.gz LONBICKTJUGXNM-UHFFFAOYSA-N 0 0 441.532 2.352 50 30 IEEARN C/C(Cl)=C/Cn1c(N=NC(C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005220289 556037747 /nfs/dbraw/zinc/03/77/47/556037747.db2.gz CKRXNUHPDWIIPI-IHESBTCNSA-N 0 0 431.840 2.310 50 30 IEEARN Cc1ccc(Cn2c(N=NCc3ccc([N+](=O)[O-])cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005356557 556047553 /nfs/dbraw/zinc/04/75/53/556047553.db2.gz QFCXOVRKRQXFQD-SSDVNMTOSA-N 0 0 433.428 2.134 50 30 IEEARN Cc1ccc(Cn2c(N=NC(C)c3ccc(O)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000005360290 556047987 /nfs/dbraw/zinc/04/79/87/556047987.db2.gz ZHPQBWDFHYFCMV-MYYYXRDXSA-N 0 0 432.484 2.332 50 30 IEEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccc(Br)c1 ZINC000002706581 556124200 /nfs/dbraw/zinc/12/42/00/556124200.db2.gz QXRCBTJNRHMFDZ-HNNXBMFYSA-N 0 0 446.301 2.407 50 30 IEEARN COc1ccc2ccccc2c1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000008427031 556169366 /nfs/dbraw/zinc/16/93/66/556169366.db2.gz SURMMVPRNKBVLF-LFVJCYFKSA-N 0 0 449.515 2.153 50 30 IEEARN COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)cc1OC ZINC000009111026 556247772 /nfs/dbraw/zinc/24/77/72/556247772.db2.gz PIBXMQGHEIJLJX-SFHVURJKSA-N 0 0 428.397 2.183 50 30 IEEARN N#Cc1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)sc2c1CCCCC2 ZINC000097569683 556248435 /nfs/dbraw/zinc/24/84/35/556248435.db2.gz NUCGURZPRZYDBF-GASCZTMLSA-N 0 0 441.509 2.322 50 30 IEEARN COc1ccc(C(C)N=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1 ZINC000013774959 556307213 /nfs/dbraw/zinc/30/72/13/556307213.db2.gz HEQJTIYNLQXLNO-MYYYXRDXSA-N 0 0 432.484 2.327 50 30 IEEARN CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1C ZINC000032753396 556322519 /nfs/dbraw/zinc/32/25/19/556322519.db2.gz JQWSMVZFWIWDAH-INIZCTEOSA-N 0 0 442.541 2.284 50 30 IEEARN O=S(=O)(N=C1NCN(CCc2cccs2)CN1)c1ccc(Br)cc1 ZINC000030874646 556514327 /nfs/dbraw/zinc/51/43/27/556514327.db2.gz MLIZUFMREIVCHL-UHFFFAOYSA-N 0 0 429.365 2.208 50 30 IEEARN COc1ccc(Cl)cc1N1/C(=N/C(=O)[C@@H]2CCCO2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000015894513 556562220 /nfs/dbraw/zinc/56/22/20/556562220.db2.gz KTIFXPMXSGDWAX-ISXLYWAISA-N 0 0 430.935 2.129 50 30 IEEARN NC1=C(c2ccccc2)C(=O)CN1c1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 ZINC000015905998 556562459 /nfs/dbraw/zinc/56/24/59/556562459.db2.gz CKSUKUGMPHFBTM-UHFFFAOYSA-N 0 0 448.504 2.303 50 30 IEEARN C=C(C)CNC(=S)Nc1cc(S(=O)(=O)N(CC)CC)ccc1N1CCOCC1 ZINC000005127222 556638504 /nfs/dbraw/zinc/63/85/04/556638504.db2.gz PHUSWOIDRQFBNP-UHFFFAOYSA-N 0 0 426.608 2.416 50 30 IEEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)[C@@H]1CC=CC[C@H]1C(=O)NC1CC1 ZINC000253430869 556697327 /nfs/dbraw/zinc/69/73/27/556697327.db2.gz GCKZJDUKFUGFHF-RTBURBONSA-N 0 0 432.528 2.236 50 30 IEEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)c(C)n1 ZINC000013722907 556717397 /nfs/dbraw/zinc/71/73/97/556717397.db2.gz IFKHNYYGODINCA-OAQYLSRUSA-N 0 0 436.512 2.394 50 30 IEEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1 ZINC000013728505 556721305 /nfs/dbraw/zinc/72/13/05/556721305.db2.gz BLACJGNZIHGWEI-FQEVSTJZSA-N 0 0 441.459 2.140 50 30 IEEARN COc1ccc(C)cc1/C=C\C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000096879065 556847913 /nfs/dbraw/zinc/84/79/13/556847913.db2.gz UNEXZZKMZNMWLK-NTMALXAHSA-N 0 0 425.510 2.422 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000020064483 556978089 /nfs/dbraw/zinc/97/80/89/556978089.db2.gz AWAXCNPZQVOJCD-OAQYLSRUSA-N 0 0 438.480 2.311 50 30 IEEARN COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O ZINC000020082139 556978988 /nfs/dbraw/zinc/97/89/88/556978988.db2.gz XMAPQOCYVLLQFZ-FQEVSTJZSA-N 0 0 442.468 2.294 50 30 IEEARN C=CCn1c2ccccc2n(CC(=O)N2CCN(c3cc(C)ccc3C)CC2)c(=O)c1=O ZINC000033268687 556985582 /nfs/dbraw/zinc/98/55/82/556985582.db2.gz VZYVGBXXDSMKSZ-UHFFFAOYSA-N 0 0 432.524 2.315 50 30 IEEARN CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(CC(=O)NC(C)(C)C)CC1 ZINC000046021954 557021626 /nfs/dbraw/zinc/02/16/26/557021626.db2.gz JUJCNCZDJJOLKF-UHFFFAOYSA-N 0 0 447.580 2.112 50 30 IEEARN Cc1ccc(S(=O)(=O)OCCOCCOCCOCCO[C@@H]2CCCCO2)cc1 ZINC000147685312 557047352 /nfs/dbraw/zinc/04/73/52/557047352.db2.gz AWIUPDGEVFBSGD-HXUWFJFHSA-N 0 0 432.535 2.293 50 30 IEEARN C=CCN1CCN(c2ccc3nnc(CCc4nc(-c5ccccc5OC)no4)n3n2)CC1 ZINC000033279901 557062576 /nfs/dbraw/zinc/06/25/76/557062576.db2.gz UENULTKYHSBUDN-UHFFFAOYSA-N 0 0 446.515 2.276 50 30 IEEARN N#Cc1cnc(-c2ccc(F)cc2)n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1=O ZINC000049006188 557084876 /nfs/dbraw/zinc/08/48/76/557084876.db2.gz IREZZDOTKKCZIS-UHFFFAOYSA-N 0 0 435.434 2.409 50 30 IEEARN CCOC(=O)C[C@H](NC(=O)CSc1nc(N)c(C#N)cc1C#N)c1ccc(OC)cc1 ZINC000098087227 557123854 /nfs/dbraw/zinc/12/38/54/557123854.db2.gz ZTLZEBKMDNWGMV-KRWDZBQOSA-N 0 0 439.497 2.319 50 30 IEEARN C[C@@H](OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)N[C@H](C)c1ccccc1 ZINC000023297648 557155684 /nfs/dbraw/zinc/15/56/84/557155684.db2.gz BDYJSKFBPSXJTA-HZPDHXFCSA-N 0 0 429.498 2.301 50 30 IEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1 ZINC000011526100 557159280 /nfs/dbraw/zinc/15/92/80/557159280.db2.gz YFPJVLSBLRLSJZ-UHFFFAOYSA-N 0 0 435.528 2.015 50 30 IEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(OC)cc1OC ZINC000100874619 557196802 /nfs/dbraw/zinc/19/68/02/557196802.db2.gz KFDBMDPTXKEBAW-VZCXRCSSSA-N 0 0 433.511 2.295 50 30 IEEARN C#CCn1c2ccc(OC)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100875893 557197364 /nfs/dbraw/zinc/19/73/64/557197364.db2.gz FOUGDEDVXHMJQU-MRCUWXFGSA-N 0 0 429.523 2.336 50 30 IEEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCC(=O)NC(C)C)C[C@H]1C ZINC000604405830 557249284 /nfs/dbraw/zinc/24/92/84/557249284.db2.gz SBIPVEHPOCEBNW-FIKIJFGZSA-N 0 0 436.892 2.278 50 30 biogenic IEEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]3c2cccnc2)cc1OC ZINC000018200551 557249406 /nfs/dbraw/zinc/24/94/06/557249406.db2.gz KSJSTWDXZNPZAX-AUUYWEPGSA-N 0 0 446.463 2.434 50 30 IEEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1 ZINC000101288264 557268617 /nfs/dbraw/zinc/26/86/17/557268617.db2.gz LMINHNQJGXSZNW-HOGKFDNTSA-N 0 0 449.507 2.400 50 30 IEEARN CCOC(=O)C(=CNC1CC1)C(=O)c1cc([N+](=O)[O-])c(N2CCN(C)CC2)cc1Cl ZINC000101437095 557285402 /nfs/dbraw/zinc/28/54/02/557285402.db2.gz NKRFDPAZZBYLNF-QINSGFPZSA-N 0 0 436.896 2.382 50 30 IEEARN C#CCN1c2ccccc2[C@@H](c2c(-c3ccc(OC)cc3)[nH]c3c2c(=O)[nH]c(=O)n3C)C1=O ZINC000101859190 557303688 /nfs/dbraw/zinc/30/36/88/557303688.db2.gz QLMHIVMAZOUJHW-SFHVURJKSA-N 0 0 440.459 2.342 50 30 IEEARN C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O ZINC000002837809 557313070 /nfs/dbraw/zinc/31/30/70/557313070.db2.gz LSDGZIUSWVMXTH-UHFFFAOYSA-N 0 0 431.514 2.324 50 30 IEEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN([C@@H](C(N)=O)c2ccc(Cl)cc2)CC1 ZINC000014197226 557314874 /nfs/dbraw/zinc/31/48/74/557314874.db2.gz SSPJDEVBSXVCNU-FOIQADDNSA-N 0 0 426.904 2.350 50 30 IEEARN N#Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000014255408 557329799 /nfs/dbraw/zinc/32/97/99/557329799.db2.gz UKLZYEZWJPMTGN-UHFFFAOYSA-N 0 0 427.482 2.369 50 30 IEEARN Cn1c2nc(N=NCc3ccc(O)cc3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000263630862 557337821 /nfs/dbraw/zinc/33/78/21/557337821.db2.gz NLJALUBHGOQYRT-UHFFFAOYSA-N 0 0 438.875 2.287 50 30 IEEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1 ZINC000102691575 557364292 /nfs/dbraw/zinc/36/42/92/557364292.db2.gz QNVCIOGWBCBELW-MRJHHRETSA-N 0 0 437.496 2.234 50 30 IEEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000102710348 557368290 /nfs/dbraw/zinc/36/82/90/557368290.db2.gz ULXRTPPRKWAGNZ-XFFRXGOTSA-N 0 0 432.885 2.344 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1)c1ccc(Cl)cc1 ZINC000102714117 557374547 /nfs/dbraw/zinc/37/45/47/557374547.db2.gz FTLAPWGSXZKGEK-LFVOPCPISA-N 0 0 427.888 2.489 50 30 IEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1 ZINC000102746226 557378596 /nfs/dbraw/zinc/37/85/96/557378596.db2.gz SSHFZSQJHRTPIO-MRJHHRETSA-N 0 0 438.528 2.181 50 30 IEEARN COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000102737067 557379508 /nfs/dbraw/zinc/37/95/08/557379508.db2.gz PQQLECRLQSVGDN-WOOAAIBNSA-N 0 0 442.516 2.417 50 30 IEEARN COc1cccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)c1 ZINC000102891376 557405708 /nfs/dbraw/zinc/40/57/08/557405708.db2.gz WTNSIKILKBJQKG-WOOAAIBNSA-N 0 0 442.424 2.034 50 30 IEEARN COc1cccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)c1 ZINC000102894916 557406103 /nfs/dbraw/zinc/40/61/03/557406103.db2.gz UKNLCPFHLKURGV-LFVOPCPISA-N 0 0 442.424 2.034 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc(F)c1)c1cccc([N+](=O)[O-])c1 ZINC000102898042 557411144 /nfs/dbraw/zinc/41/11/44/557411144.db2.gz OUDJQVDXHIZPDA-SELCWUDQSA-N 0 0 430.388 2.165 50 30 IEEARN C#CCOc1c(Br)cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1OC ZINC000002996461 557667060 /nfs/dbraw/zinc/66/70/60/557667060.db2.gz BBBRBRFHIUZPJC-XYOKQWHBSA-N 0 0 435.299 2.282 50 30 IEEARN CCOc1cc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)ccc1O ZINC000000869169 557840391 /nfs/dbraw/zinc/84/03/91/557840391.db2.gz GKGZAYJEKFEKCU-KRWDZBQOSA-N 0 0 431.448 2.353 50 30 IEEARN CN(C)c1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000008995895 562966501 /nfs/dbraw/zinc/96/65/01/562966501.db2.gz DLSFOPHBFKHDCH-ZSBAHVMLSA-N 0 0 445.566 2.433 50 30 IEEARN CCn1c(SCC(=O)N=C2NCCS2)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000009263911 562968577 /nfs/dbraw/zinc/96/85/77/562968577.db2.gz OGCPZTJRLDKYNM-LLVKDONJSA-N 0 0 436.538 2.239 50 30 IEEARN CCN(CC)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009488725 562971860 /nfs/dbraw/zinc/97/18/60/562971860.db2.gz ZJROHENWEBCPKV-PYCZEHKTSA-N 0 0 437.587 2.313 50 30 IEEARN COc1ccc(CN2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009510667 562972713 /nfs/dbraw/zinc/97/27/13/562972713.db2.gz AKMAJOSUUWJUBO-DBWZVEGISA-N 0 0 446.550 2.371 50 30 IEEARN C=CCn1cc(C(=O)NCCOC)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000009731284 562976300 /nfs/dbraw/zinc/97/63/00/562976300.db2.gz UPJSWFZUIALIAB-UHFFFAOYSA-N 0 0 447.557 2.128 50 30 IEEARN Cc1ccc(CNC(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 ZINC000009860508 562977554 /nfs/dbraw/zinc/97/75/54/562977554.db2.gz JDOGCIILKKZCCF-RBUKOAKNSA-N 0 0 429.567 2.343 50 30 IEEARN COc1cccc(CNC(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1 ZINC000009860523 562977575 /nfs/dbraw/zinc/97/75/75/562977575.db2.gz LOWKAVJRZRGKMC-RTBURBONSA-N 0 0 445.566 2.044 50 30 IEEARN Cc1cccc(CCNC(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1 ZINC000009860544 562977636 /nfs/dbraw/zinc/97/76/36/562977636.db2.gz ZEYZMLCTOSPPRN-PMACEKPBSA-N 0 0 443.594 2.386 50 30 IEEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)C(C(=O)OC)=Nc3nnnn32)ccc1O ZINC000013123457 562984709 /nfs/dbraw/zinc/98/47/09/562984709.db2.gz REJUKMVQJLIIDK-LJQANCHMSA-N 0 0 435.440 2.411 50 30 IEEARN Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000015951867 563020313 /nfs/dbraw/zinc/02/03/13/563020313.db2.gz OITMJKUQMNPKDK-UHFFFAOYSA-N 0 0 433.530 2.197 50 30 IEEARN CCOC(=O)c1cc(C#N)c(SCC(=O)N2CCN(c3ccccn3)CC2)nc1C ZINC000019121806 568742571 /nfs/dbraw/zinc/74/25/71/568742571.db2.gz CFRAKSCEKUCPBD-UHFFFAOYSA-N 0 0 425.514 2.274 50 30 IEEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1Cc1ccc(S(N)(=O)=O)cc1 ZINC000218487477 568759000 /nfs/dbraw/zinc/75/90/00/568759000.db2.gz URMYFAMXZYLZEE-UHFFFAOYSA-N 0 0 426.523 2.170 50 30 IEEARN CCOC(=O)C1(C(=O)OCC)c2ccccc2N(C(=O)OC)[C@H]1C#CC(OCC)OCC ZINC000000988067 568832589 /nfs/dbraw/zinc/83/25/89/568832589.db2.gz YXJCROKKJBPDND-SFHVURJKSA-N 0 0 447.484 2.408 50 30 IEEARN COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21 ZINC000001889151 568917645 /nfs/dbraw/zinc/91/76/45/568917645.db2.gz ADQNKOMEZZAFFN-MSUUIHNZSA-N 0 0 438.352 2.166 50 30 IEEARN CCOc1ccccc1[C@H]1NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C2=C1C(=O)OC2 ZINC000169758188 569094386 /nfs/dbraw/zinc/09/43/86/569094386.db2.gz OGYORVSCKBJMMQ-OAQYLSRUSA-N 0 0 432.436 2.473 50 30 IEEARN N#C/C(C(=O)NCc1ccccc1)=c1\s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1 ZINC000013786809 569157055 /nfs/dbraw/zinc/15/70/55/569157055.db2.gz HRBYEMHFMYSHQO-WQVDJDJCSA-N 0 0 438.512 2.113 50 30 IEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)NCCCOC2CCCCC2)CC1 ZINC000027362133 569192870 /nfs/dbraw/zinc/19/28/70/569192870.db2.gz RPQHCUVPUJOMNX-UHFFFAOYSA-N 0 0 434.562 2.314 50 30 IEEARN CCN(CC)c1ccc(C=[NH+][N-]c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000252606799 569194501 /nfs/dbraw/zinc/19/45/01/569194501.db2.gz GVINHNIBLFZRNB-UHFFFAOYSA-N 0 0 439.564 2.442 50 30 IEEARN Clc1ccccc1CC=CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000252632206 569204863 /nfs/dbraw/zinc/20/48/63/569204863.db2.gz VQNDYQDYUOUASP-SXIPJTLWSA-N 0 0 429.912 2.309 50 30 IEEARN CC(=O)O[C@@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@@]4(O)[C@@H]3CC[C@@]2(O)C1 ZINC000253530158 569283847 /nfs/dbraw/zinc/28/38/47/569283847.db2.gz JLZAERUVCODZQO-USSSAQHVSA-N 0 0 446.540 2.469 50 30 biogenic IEEARN N#Cc1c(N)n(-c2cccc(S(=O)(=O)N3CCOCC3)c2)c2nc3ccccc3nc12 ZINC000000636297 569284890 /nfs/dbraw/zinc/28/48/90/569284890.db2.gz WXKZSKWJVFFFBV-UHFFFAOYSA-N 0 0 434.481 2.048 50 30 IEEARN C[C@H](OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)C(=O)Nc1ccc(C#N)cc1 ZINC000008751063 569290318 /nfs/dbraw/zinc/29/03/18/569290318.db2.gz OORUQCLCTCPJHJ-LBPRGKRZSA-N 0 0 437.424 2.075 50 30 IEEARN COc1cccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000020219559 569356801 /nfs/dbraw/zinc/35/68/01/569356801.db2.gz RFXBNMISOVTKOR-OAQYLSRUSA-N 0 0 437.496 2.391 50 30 IEEARN N#Cc1cccnc1OC1CCN(C(=O)C[C@H]2CSc3nc4c(c(=O)n32)CCC4)CC1 ZINC000096119272 569384658 /nfs/dbraw/zinc/38/46/58/569384658.db2.gz ARFUKSHFJDWUDY-HNNXBMFYSA-N 0 0 437.525 2.106 50 30 IEEARN c1ccc(CNc2nc(N=NCc3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)cc1 ZINC000008663697 569469964 /nfs/dbraw/zinc/46/99/64/569469964.db2.gz BCWRDKNVZKODOX-ZVHZXABRSA-N 0 0 433.472 2.495 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1)c1ccc(F)cc1 ZINC000008836224 569478010 /nfs/dbraw/zinc/47/80/10/569478010.db2.gz ONFWRAKJUXXFLK-NHFXJNLRSA-N 0 0 425.460 2.365 50 30 IEEARN CCCCN1C(=O)C(=O)C2=C(c3ccc(Cl)cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@@]213 ZINC000008856573 569479777 /nfs/dbraw/zinc/47/97/77/569479777.db2.gz FSFJSHVOCARFOJ-FYYLOGMGSA-N 0 0 441.867 2.028 50 30 IEEARN COc1ccc(-c2nc(NCc3ccc(N4CC[NH+](C)CC4)nc3)[n-]c(=O)c2C#N)cc1 ZINC000040130046 569490204 /nfs/dbraw/zinc/49/02/04/569490204.db2.gz YEJDNIVVSRRPKW-UHFFFAOYSA-N 0 0 431.500 2.488 50 30 IEEARN CC1(C)Cc2cccc(OCCNC(=O)CS(=O)(=O)Cc3ccc(C#N)cc3)c2O1 ZINC000040133620 569490453 /nfs/dbraw/zinc/49/04/53/569490453.db2.gz BPKOMFUJDXQJNN-UHFFFAOYSA-N 0 0 428.510 2.382 50 30 IEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1 ZINC000040134203 569490501 /nfs/dbraw/zinc/49/05/01/569490501.db2.gz HZSFACXFMNCVBF-UHFFFAOYSA-N 0 0 442.479 2.292 50 30 IEEARN C=C1[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000009086740 569500664 /nfs/dbraw/zinc/50/06/64/569500664.db2.gz GZZOIUXAOCRHRR-ZEQRLZLVSA-N 0 0 430.552 2.486 50 30 IEEARN Cn1c2nc(N=NCc3ccc(Cl)cc3)n(C[C@@H](O)c3ccccc3)c2c(=O)[nH]c1=O ZINC000009089464 569500879 /nfs/dbraw/zinc/50/08/79/569500879.db2.gz WKUOUTRHGDGJQO-BRUSPLQXSA-N 0 0 438.875 2.256 50 30 IEEARN COc1cc(OC)c(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000009187283 569510342 /nfs/dbraw/zinc/51/03/42/569510342.db2.gz KTQVUMHQQVFYFY-NIKAPWSESA-N 0 0 430.935 2.369 50 30 IEEARN Cn1c2nc(N=NCc3ccc4ccccc4n3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000009240127 569514632 /nfs/dbraw/zinc/51/46/32/569514632.db2.gz UBKIBCGANIYONT-AFUMVMLFSA-N 0 0 439.479 2.476 50 30 IEEARN CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCCOC)CC1 ZINC000009348782 569524573 /nfs/dbraw/zinc/52/45/73/569524573.db2.gz CQVZXKSFEUAJEF-KRWDZBQOSA-N 0 0 439.516 2.169 50 30 IEEARN CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCCc2[nH]nc(N)c2C#N)c1 ZINC000009350331 569524807 /nfs/dbraw/zinc/52/48/07/569524807.db2.gz MTOFZKLAYMUTLL-UHFFFAOYSA-N 0 0 438.513 2.051 50 30 IEEARN COCCCNC(=O)c1nnn(-c2cccc3c2CCN(c2ccc(C#N)cn2)C3)c1C ZINC000069974430 569526485 /nfs/dbraw/zinc/52/64/85/569526485.db2.gz RXGOHRIAPQMQTM-UHFFFAOYSA-N 0 0 431.500 2.171 50 30 IEEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2cccc(O)c2)cc1 ZINC000009424722 569533117 /nfs/dbraw/zinc/53/31/17/569533117.db2.gz YUZICPGMOIKDBD-HXUWFJFHSA-N 0 0 427.453 2.378 50 30 IEEARN COc1cccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)c1 ZINC000009425175 569533169 /nfs/dbraw/zinc/53/31/69/569533169.db2.gz PAJBWYUJTFGFRS-LJQANCHMSA-N 0 0 442.424 2.191 50 30 IEEARN N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 ZINC000009439008 569535000 /nfs/dbraw/zinc/53/50/00/569535000.db2.gz FJTMWJAEBNZPFE-UHFFFAOYSA-N 0 0 435.889 2.250 50 30 IEEARN COc1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009450678 569536367 /nfs/dbraw/zinc/53/63/67/569536367.db2.gz RFONJIXBOMSLBV-MYLWSRITSA-N 0 0 432.523 2.376 50 30 IEEARN N#Cc1cccc(C(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 ZINC000009476982 569539137 /nfs/dbraw/zinc/53/91/37/569539137.db2.gz IICOVQFTLOGMGX-UHFFFAOYSA-N 0 0 441.447 2.479 50 30 IEEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000009488361 569539917 /nfs/dbraw/zinc/53/99/17/569539917.db2.gz YWXNOQPKWCDLBH-AQJJMAKXSA-N 0 0 444.534 2.255 50 30 IEEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000009580174 569548694 /nfs/dbraw/zinc/54/86/94/569548694.db2.gz OHRGGHIRDVXVKE-KLQLYEPUSA-N 0 0 448.497 2.399 50 30 IEEARN COc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@H](C)Oc3ccc(C#N)cc3)CC2)cc1 ZINC000009676395 569559416 /nfs/dbraw/zinc/55/94/16/569559416.db2.gz SVLQMCWRZKUKCW-INIZCTEOSA-N 0 0 443.525 2.304 50 30 IEEARN C=CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000009714463 569562762 /nfs/dbraw/zinc/56/27/62/569562762.db2.gz CGIHFDINECYSCH-UHFFFAOYSA-N 0 0 449.342 2.086 50 30 IEEARN Cc1cc(C)c(C)c(S(=O)(=O)N[C@H](C)C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1C ZINC000010021728 569577217 /nfs/dbraw/zinc/57/72/17/569577217.db2.gz DWBGHECKVQQUGC-DYESRHJHSA-N 0 0 437.562 2.185 50 30 IEEARN C=CCNc1nc(C(=O)OCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)cs1 ZINC000010132568 569578060 /nfs/dbraw/zinc/57/80/60/569578060.db2.gz URBLHVVYSGBDHQ-HNNXBMFYSA-N 0 0 435.527 2.118 50 30 IEEARN CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CC)c2N2CCOCC2)SC1=S ZINC000002229376 132249605 /nfs/dbraw/zinc/24/96/05/132249605.db2.gz HAIACQYTCMMVPD-WJDWOHSUSA-N 0 0 432.571 2.496 50 30 IEEARN CC[C@@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCOCC2)SC1=S ZINC000002247453 132250030 /nfs/dbraw/zinc/25/00/30/132250030.db2.gz ZVGIFTBMAZNHPQ-YUSFRKCESA-N 0 0 432.571 2.402 50 30 IEEARN Cc1nn(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(=O)c(C#N)c1C ZINC000008826221 132295292 /nfs/dbraw/zinc/29/52/92/132295292.db2.gz CPHVNVVSFRPSPM-UHFFFAOYSA-N 0 0 435.406 2.226 50 30 IEEARN N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(CC(=O)N3CCOCC3)CC1)CCC2 ZINC000013609180 132351633 /nfs/dbraw/zinc/35/16/33/132351633.db2.gz KHDIUWHAELVRBA-UHFFFAOYSA-N 0 0 431.540 2.090 50 30 IEEARN N#Cc1c2c(c(-c3ccco3)nc1N1CCN(C(=O)C(=O)N3CCCC3)CC1)CCCC2 ZINC000013624282 132352072 /nfs/dbraw/zinc/35/20/72/132352072.db2.gz XABNWMBXDGPUBG-UHFFFAOYSA-N 0 0 433.512 2.363 50 30 IEEARN C#CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 ZINC000022761692 518285387 /nfs/dbraw/zinc/28/53/87/518285387.db2.gz BMTNKDVKEFRTNH-UHFFFAOYSA-N 0 0 435.908 2.353 50 30 IEEARN C#Cc1cccc(NCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 ZINC000012607654 518366216 /nfs/dbraw/zinc/36/62/16/518366216.db2.gz UMGZITLOOBRWTL-UHFFFAOYSA-N 0 0 445.523 2.250 50 30 IEEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000033909278 518453914 /nfs/dbraw/zinc/45/39/14/518453914.db2.gz ZQIFJVLALMSVMO-CFRMEGHHSA-N 0 0 433.428 2.216 50 30 IEEARN C=C(C)Cn1c(N2CCN(Cc3c(F)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952573 518638821 /nfs/dbraw/zinc/63/88/21/518638821.db2.gz HILXDZKANPDLKI-UHFFFAOYSA-N 0 0 446.914 2.114 50 30 IEEARN C=CCN1C2=C(C(=O)N(CC(=O)NCc3ccccn3)C2)[C@H](c2ccc(C)cc2)NC1=O ZINC000035969728 518854543 /nfs/dbraw/zinc/85/45/43/518854543.db2.gz SOZUPJPDKKFQLP-QFIPXVFZSA-N 0 0 431.496 2.055 50 30 IEEARN C=CCNC(=O)CCc1c(C)n(C)c2cc(-c3cc(OC)c(OC)c(OC)c3)nn2c1=O ZINC000035448941 518886971 /nfs/dbraw/zinc/88/69/71/518886971.db2.gz SEUKNSZJAUMPGL-UHFFFAOYSA-N 0 0 440.500 2.269 50 30 IEEARN C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(C)ccc2O1 ZINC000064988643 518941679 /nfs/dbraw/zinc/94/16/79/518941679.db2.gz OXKWBXBSDQTPKR-HXUWFJFHSA-N 0 0 443.525 2.467 50 30 IEEARN C=CCOc1ccc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)CC)cc1OC ZINC000020206773 519013751 /nfs/dbraw/zinc/01/37/51/519013751.db2.gz MONHVRNMZWKNRE-DTPIYVASSA-N 0 0 434.499 2.271 50 30 IEEARN C=CCSc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)s1 ZINC000012752549 519089551 /nfs/dbraw/zinc/08/95/51/519089551.db2.gz WUWMOWDUZDSYLU-NSHDSACASA-N 0 0 429.549 2.213 50 30 IEEARN C=CCn1c(=O)c(=O)n(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc21 ZINC000033268675 519152310 /nfs/dbraw/zinc/15/23/10/519152310.db2.gz QPXRCSUQQQKMDI-UHFFFAOYSA-N 0 0 438.915 2.351 50 30 IEEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2C#N)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000012775062 519251796 /nfs/dbraw/zinc/25/17/96/519251796.db2.gz WQUMNQMBEQSGCI-ZFWWWQNUSA-N 0 0 431.543 2.357 50 30 IEEARN CC#CC(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 ZINC000012246973 519329927 /nfs/dbraw/zinc/32/99/27/519329927.db2.gz QSBOAPASNAQMTK-QHCPKHFHSA-N 0 0 436.537 2.395 50 30 IEEARN CCOC(=O)C(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000020648425 520407806 /nfs/dbraw/zinc/40/78/06/520407806.db2.gz QMKVLMLXXPZUEX-UHFFFAOYSA-N 0 0 428.533 2.215 50 30 IEEARN CCOC(=O)C1=C(CN2CCN(CCC#N)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000022917722 520515376 /nfs/dbraw/zinc/51/53/76/520515376.db2.gz IRVQBFFDIRCLON-IBGZPJMESA-N 0 0 431.924 2.042 50 30 IEEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12c1cc(Br)ccc1NC2=O ZINC000012412755 520530210 /nfs/dbraw/zinc/53/02/10/520530210.db2.gz RVTZVZWRLYHQCA-IBGZPJMESA-N 0 0 433.258 2.410 50 30 IEEARN CCCCNC(=O)[C@@H]1CC[C@@H](C)N(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1 ZINC000058209302 520661693 /nfs/dbraw/zinc/66/16/93/520661693.db2.gz OZLOLILGISDPOB-SJLPKXTDSA-N 0 0 434.562 2.036 50 30 IEEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1 ZINC000008741039 520878756 /nfs/dbraw/zinc/87/87/56/520878756.db2.gz QYCLTJYZTXBGQR-OAQYLSRUSA-N 0 0 437.496 2.391 50 30 IEEARN CCN1CCN(c2ncc(Cl)c(C(=O)[C@H](C#N)c3nc4ccccc4c(=O)[nH]3)n2)CC1 ZINC000036413069 521701402 /nfs/dbraw/zinc/70/14/02/521701402.db2.gz OBFJKSVZAZRHSL-AWEZNQCLSA-N 0 0 437.891 2.411 50 30 IEEARN COC(=O)c1ccc(CSc2nc(N3CCOCC3)c3c(c2C#N)CCN(C)C3)o1 ZINC000020648124 522051281 /nfs/dbraw/zinc/05/12/81/522051281.db2.gz LRRXRQFEIDEVOM-UHFFFAOYSA-N 0 0 428.514 2.450 50 30 IEEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(OC)c1 ZINC000008994152 522055061 /nfs/dbraw/zinc/05/50/61/522055061.db2.gz DUQKTQLONSFLBV-KRWDZBQOSA-N 0 0 431.448 2.357 50 30 IEEARN CN(C)c1ccc(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C)CC2)cc1 ZINC000035128464 522135267 /nfs/dbraw/zinc/13/52/67/522135267.db2.gz VBJPZHQSZMIYPU-RCCKNPSSSA-N 0 0 446.533 2.043 50 30 IEEARN COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc21 ZINC000008717779 522739319 /nfs/dbraw/zinc/73/93/19/522739319.db2.gz WXIAPMVGZLNEON-HNENSFHCSA-N 0 0 438.436 2.376 50 30 IEEARN COc1cc(OC)c(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000009187285 522797147 /nfs/dbraw/zinc/79/71/47/522797147.db2.gz KTQVUMHQQVFYFY-LCBFAQGQSA-N 0 0 430.935 2.369 50 30 IEEARN CCn1c(=O)c2ccccc2n(CC(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1=O ZINC000032900403 523105888 /nfs/dbraw/zinc/10/58/88/523105888.db2.gz CZEZEPFZABIHNB-UHFFFAOYSA-N 0 0 429.398 2.370 50 30 IEEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC ZINC000019638009 523179753 /nfs/dbraw/zinc/17/97/53/523179753.db2.gz FOABFDUCSGOWGT-WSDLNYQXSA-N 0 0 443.485 2.365 50 30 IEEARN COCCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@H]12 ZINC000035894751 523364166 /nfs/dbraw/zinc/36/41/66/523364166.db2.gz JYTRELRCKFLHPT-NZQKXSOJSA-N 0 0 449.511 2.487 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)cc1 ZINC000102690122 523375218 /nfs/dbraw/zinc/37/52/18/523375218.db2.gz WPEHRIYYUULCFZ-JBCNATCCSA-N 0 0 437.496 2.234 50 30 IEEARN COc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1S(=O)(=O)N1CCOCC1 ZINC000082062756 523463765 /nfs/dbraw/zinc/46/37/65/523463765.db2.gz MHWIZQCALYWNIJ-UHFFFAOYSA-N 0 0 445.541 2.362 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1F ZINC000013693372 523559007 /nfs/dbraw/zinc/55/90/07/523559007.db2.gz ORYNFNPLNOQPIO-FQEVSTJZSA-N 0 0 441.459 2.140 50 30 IEEARN CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CCOCC3)ccc21 ZINC000022734921 523865430 /nfs/dbraw/zinc/86/54/30/523865430.db2.gz YIAXKSMSMUNPLI-QHCPKHFHSA-N 0 0 447.539 2.069 50 30 IEEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1 ZINC000013688190 524295378 /nfs/dbraw/zinc/29/53/78/524295378.db2.gz WGABHHRCWHYRIQ-IBGZPJMESA-N 0 0 430.432 2.338 50 30 IEEARN COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N2CCOC[C@@H]2C#N)c1 ZINC000078899357 524526585 /nfs/dbraw/zinc/52/65/85/524526585.db2.gz XNVBYSDGHGMZFF-INIZCTEOSA-N 0 0 429.498 2.193 50 30 IEEARN Cc1cc(C)n2nc(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCCCN4)c3)nc2n1 ZINC000022699871 524567638 /nfs/dbraw/zinc/56/76/38/524567638.db2.gz WZVMLTNGUUHYMK-UHFFFAOYSA-N 0 0 441.517 2.244 50 30 IEEARN Cc1ccc(Cn2c([N-][NH+]=Cc3ccc(N(C)C)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000012437270 524767208 /nfs/dbraw/zinc/76/72/08/524767208.db2.gz FUSYWTKFELQLKJ-AFUMVMLFSA-N 0 0 445.527 2.302 50 30 IEEARN Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)ONC(=N)c2ccc(Cl)cc2)cc1 ZINC000012655342 525516990 /nfs/dbraw/zinc/51/69/90/525516990.db2.gz XAAKBJZBJRHORA-MRXNPFEDSA-N 0 0 435.889 2.192 50 30 IEEARN COc1ccc2c(c1)CCC[C@]21NC(=O)N(C[C@H](O)COc2ccc(CC#N)cc2)C1=O ZINC000058279958 525524852 /nfs/dbraw/zinc/52/48/52/525524852.db2.gz BFEXWBYZAUUZKQ-UUOWRZLLSA-N 0 0 435.480 2.285 50 30 IEEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)c1C#N ZINC000035362500 525682263 /nfs/dbraw/zinc/68/22/63/525682263.db2.gz FJEJMOAGUVKPLP-CTNGQTDRSA-N 0 0 435.528 2.006 50 30 IEEARN Cc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102890938 525788428 /nfs/dbraw/zinc/78/84/28/525788428.db2.gz UOKOTSHUAYUGHY-LFVOPCPISA-N 0 0 426.425 2.334 50 30 IEEARN Cc1nn(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c(=O)c(C#N)c1C ZINC000012861311 526269243 /nfs/dbraw/zinc/26/92/43/526269243.db2.gz PAIQMTXHAIJWJC-UHFFFAOYSA-N 0 0 429.480 2.343 50 30 IEEARN N#CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@H]([C@H]23)[C@H]2C(=O)N(Cc3cccnc3)C(=O)[C@@H]42)cc1 ZINC000009488358 526472923 /nfs/dbraw/zinc/47/29/23/526472923.db2.gz QGIBDGKLFHSONI-DJIXWYQQSA-N 0 0 428.448 2.154 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F ZINC000013687779 526482538 /nfs/dbraw/zinc/48/25/38/526482538.db2.gz OTFDUIKPLHJGMB-FQEVSTJZSA-N 0 0 442.491 2.466 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F ZINC000013720613 526485152 /nfs/dbraw/zinc/48/51/52/526485152.db2.gz POJLYOGZEJTWEX-LJQANCHMSA-N 0 0 428.464 2.076 50 30 IEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2c[nH]nc2-c2ccc(F)cc2)CC1 ZINC000012559479 526748789 /nfs/dbraw/zinc/74/87/89/526748789.db2.gz XGFWLFHCVCOSEX-UHFFFAOYSA-N 0 0 439.472 2.234 50 30 IEEARN O=C(COC(=O)[C@@H]1CCCN1/C=C/C(=O)C(F)(F)F)Nc1cc([N+](=O)[O-])ccc1F ZINC000009539676 526910175 /nfs/dbraw/zinc/91/01/75/526910175.db2.gz DHLWFLJSSZEUTQ-IYNGYCSASA-N 0 0 433.314 2.325 50 30 IEEARN Cn1c2nc(/N=C/C=C/c3ccc([N+](=O)[O-])o3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000101210762 527118567 /nfs/dbraw/zinc/11/85/67/527118567.db2.gz YSSAKFBWZDCTLQ-OGMQXUJQSA-N 0 0 434.412 2.399 50 30 IEEARN Cn1c2nc(N=NCc3cccc(O)c3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000009373961 527120292 /nfs/dbraw/zinc/12/02/92/527120292.db2.gz XSSOPFCAARFRDY-FOKLQQMPSA-N 0 0 438.875 2.287 50 30 IEEARN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1 ZINC000102883350 527176438 /nfs/dbraw/zinc/17/64/38/527176438.db2.gz BQGKSXHWHZBULV-HFEWCJDKSA-N 0 0 446.507 2.397 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 ZINC000008854956 527672637 /nfs/dbraw/zinc/67/26/37/527672637.db2.gz URWAIJRBNNXUBO-KRWDZBQOSA-N 0 0 427.369 2.464 50 30 IEEARN N#C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2nc1N1CCOCC1 ZINC000002305119 555767227 /nfs/dbraw/zinc/76/72/27/555767227.db2.gz FVWASYGMZWSUCZ-MRXNPFEDSA-N 0 0 431.452 2.119 50 30 IEEARN C=CCNC(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(COC)n32)C[C@H]1C ZINC000034707625 555822227 /nfs/dbraw/zinc/82/22/27/555822227.db2.gz WKJHAKNWIMBWOJ-CYBMUJFWSA-N 0 0 429.912 2.483 50 30 IEEARN COc1ccc(C(C)N=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1 ZINC000004527924 555999214 /nfs/dbraw/zinc/99/92/14/555999214.db2.gz HEQJTIYNLQXLNO-MFKUBSTISA-N 0 0 432.484 2.327 50 30 IEEARN Cc1c(N2C(=O)CS/C2=N\N=C2\c3ccccc3NC2=O)c(=O)n(-c2ccccc2)n1C ZINC000006142324 556077517 /nfs/dbraw/zinc/07/75/17/556077517.db2.gz VYLWNDBRMGSTBG-LVWGJNHUSA-N 0 0 446.492 2.277 50 30 IEEARN CC(C)CCn1c(N=NCc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000008435556 556173301 /nfs/dbraw/zinc/17/33/01/556173301.db2.gz AOHFYGDHOWHJLS-AWQFTUOYSA-N 0 0 449.309 2.384 50 30 IEEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c1 ZINC000008951527 556235706 /nfs/dbraw/zinc/23/57/06/556235706.db2.gz BXSCJJLPKQAJJD-OAQYLSRUSA-N 0 0 437.496 2.391 50 30 IEEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)s1 ZINC000009041293 556242052 /nfs/dbraw/zinc/24/20/52/556242052.db2.gz IUOQHBGDSZVISV-SFHVURJKSA-N 0 0 442.541 2.456 50 30 IEEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009458158 556292879 /nfs/dbraw/zinc/29/28/79/556292879.db2.gz FFOZVNUDXGMVRK-HXUWFJFHSA-N 0 0 427.453 2.378 50 30 IEEARN CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1C ZINC000032753395 556322596 /nfs/dbraw/zinc/32/25/96/556322596.db2.gz JQWSMVZFWIWDAH-MRXNPFEDSA-N 0 0 442.541 2.284 50 30 IEEARN COc1ccc(CN2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000015894418 556561912 /nfs/dbraw/zinc/56/19/12/556561912.db2.gz AKMAJOSUUWJUBO-DQBSXFRDSA-N 0 0 446.550 2.371 50 30 IEEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1cccc(OCCS(C)(=O)=O)c1 ZINC000060341233 556712600 /nfs/dbraw/zinc/71/26/00/556712600.db2.gz OCKKDTUJHNUHSW-UHFFFAOYSA-N 0 0 441.513 2.213 50 30 IEEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)n1 ZINC000013730938 556720760 /nfs/dbraw/zinc/72/07/60/556720760.db2.gz LXPFNFRDUDLKQN-HXUWFJFHSA-N 0 0 440.475 2.143 50 30 IEEARN CCOC(=O)C1C(CN2CCN(CCC#N)CC2)=NC(=O)N[C@@H]1c1cc(C)ccc1C ZINC000019359308 556745747 /nfs/dbraw/zinc/74/57/47/556745747.db2.gz NQLHADYDEXJROR-OAQYLSRUSA-N 0 0 425.533 2.006 50 30 IEEARN N#Cc1nccnc1N1CCC(CNS(=O)(=O)c2ccccc2Br)CC1 ZINC000206606178 556799612 /nfs/dbraw/zinc/79/96/12/556799612.db2.gz FJYUSHLGZNPWHR-UHFFFAOYSA-N 0 0 436.335 2.306 50 30 IEEARN N#Cc1nccnc1N1CCC(CNC(=O)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000206608010 556799988 /nfs/dbraw/zinc/79/99/88/556799988.db2.gz JESPQXXQAKDIIN-UHFFFAOYSA-N 0 0 448.405 2.218 50 30 IEEARN COc1ccc(CNC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1 ZINC000005494130 556818660 /nfs/dbraw/zinc/81/86/60/556818660.db2.gz LWQFUZHWEAAJQT-ZWKOTPCHSA-N 0 0 431.539 2.115 50 30 IEEARN CC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000004654654 556823013 /nfs/dbraw/zinc/82/30/13/556823013.db2.gz FPVRUILUEYSIMD-RPRRAYFGSA-N 0 0 434.504 2.467 50 30 in-man IEEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000019884176 556937828 /nfs/dbraw/zinc/93/78/28/556937828.db2.gz XFJHKLPNIPHZGW-HXUWFJFHSA-N 0 0 442.468 2.207 50 30 IEEARN C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(CCO)CC1 ZINC000020019540 556963956 /nfs/dbraw/zinc/96/39/56/556963956.db2.gz DBVYVQWTHDGOHM-QGZVFWFLSA-N 0 0 426.561 2.087 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1 ZINC000020064484 556978080 /nfs/dbraw/zinc/97/80/80/556978080.db2.gz AWAXCNPZQVOJCD-NRFANRHFSA-N 0 0 438.480 2.311 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(O)c2)cc1 ZINC000020103277 556980813 /nfs/dbraw/zinc/98/08/13/556980813.db2.gz JHUWRQZLANNZKU-OAQYLSRUSA-N 0 0 438.480 2.311 50 30 IEEARN C[C@@H]1CCc2ccccc2N1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000023054941 556988401 /nfs/dbraw/zinc/98/84/01/556988401.db2.gz YGXCBKRQNYUJIT-GOSISDBHSA-N 0 0 438.553 2.232 50 30 IEEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NCCCN1CCCC1=O ZINC000032943392 557019148 /nfs/dbraw/zinc/01/91/48/557019148.db2.gz AWJCKXOEKQOPIB-UHFFFAOYSA-N 0 0 447.536 2.403 50 30 IEEARN COc1ccc(NC(=NC(=O)c2cccc(F)c2)NCCN2CCOCC2)cc1OC ZINC000046134975 557041659 /nfs/dbraw/zinc/04/16/59/557041659.db2.gz JXNGGZSLQCGPCX-UHFFFAOYSA-N 0 0 430.480 2.373 50 30 IEEARN CNC(=O)c1nnn(N=Cc2ccc(Cl)cc2)c1OCC(=O)c1ccc(OC)cc1 ZINC000033337996 557118881 /nfs/dbraw/zinc/11/88/81/557118881.db2.gz CVNKHFUGCKPDGY-KSEXSDGBSA-N 0 0 427.848 2.444 50 30 IEEARN Cn1c2nc(N=NCc3ccncc3)n(Cc3cccc4ccccc43)c2c(=O)n(C)c1=O ZINC000009455246 557146642 /nfs/dbraw/zinc/14/66/42/557146642.db2.gz ORHBFYNCPLGKNA-VULFUBBASA-N 0 0 439.479 2.476 50 30 IEEARN Cc1ccc(S(=O)(=O)N=C2NCN(C3CCN(Cc4ccccc4)CC3)CN2)cc1 ZINC000000780200 557175695 /nfs/dbraw/zinc/17/56/95/557175695.db2.gz VIDKBODSYYBQMG-UHFFFAOYSA-N 0 0 427.574 2.114 50 30 IEEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cnn(-c4ccccc4)c3)CC2)cc1 ZINC000011581869 557205206 /nfs/dbraw/zinc/20/52/06/557205206.db2.gz XURDUOKHTTUNLA-UHFFFAOYSA-N 0 0 449.536 2.461 50 30 IEEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(N[C@@H]2CSC[C@H]2O)C[C@H]1C ZINC000604404369 557247190 /nfs/dbraw/zinc/24/71/90/557247190.db2.gz FPYUQGZUQAFNTJ-VEKHXOEJSA-N 0 0 439.917 2.230 50 30 biogenic IEEARN C=CCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)c1nc2ccccc2s1 ZINC000018233006 557253356 /nfs/dbraw/zinc/25/33/56/557253356.db2.gz URDLUPWGUMMMJS-UHFFFAOYSA-N 0 0 446.554 2.489 50 30 IEEARN N#Cc1c(COC(=O)c2sccc2S(=O)(=O)N2CCOCC2)cn2ccccc12 ZINC000014183567 557313591 /nfs/dbraw/zinc/31/35/91/557313591.db2.gz NLXLXSGOIVIOMZ-UHFFFAOYSA-N 0 0 431.495 2.250 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102487015 557331438 /nfs/dbraw/zinc/33/14/38/557331438.db2.gz YCZCXVDKBAQWRP-YDJIHCHBSA-N 0 0 437.452 2.349 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1)c1ccc(F)cc1 ZINC000102543932 557348744 /nfs/dbraw/zinc/34/87/44/557348744.db2.gz XYFCFBXEBIKJIW-NHFXJNLRSA-N 0 0 425.460 2.365 50 30 IEEARN COc1ccccc1CN1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000102603854 557358221 /nfs/dbraw/zinc/35/82/21/557358221.db2.gz QDAWNXMJVRJHHS-FGRRUMEVSA-N 0 0 446.550 2.371 50 30 IEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Br)cc1 ZINC000102559639 557358974 /nfs/dbraw/zinc/35/89/74/557358974.db2.gz HADNUOLGPNWLHZ-IBOXJLQUSA-N 0 0 436.258 2.473 50 30 IEEARN CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OCCOC)C1 ZINC000102694391 557364728 /nfs/dbraw/zinc/36/47/28/557364728.db2.gz ZGOMWXWJPHFVKE-HOTGVXAUSA-N 0 0 426.473 2.206 50 30 IEEARN O=C(Cc1cccs1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000102714441 557374760 /nfs/dbraw/zinc/37/47/60/557374760.db2.gz OYWBCXJSNRFLAO-PAXQJZSFSA-N 0 0 436.536 2.321 50 30 IEEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102716138 557374994 /nfs/dbraw/zinc/37/49/94/557374994.db2.gz HITKLSXATNTMCT-YDJIHCHBSA-N 0 0 438.480 2.465 50 30 IEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102858627 557399432 /nfs/dbraw/zinc/39/94/32/557399432.db2.gz IJEBVJQOOWKORP-WOOAAIBNSA-N 0 0 441.440 2.332 50 30 IEEARN COc1ccccc1[C@@H]1C(C(=O)c2ccco2)=C(O)C(=O)N1CCCN1CCOCC1 ZINC000102859509 557399459 /nfs/dbraw/zinc/39/94/59/557399459.db2.gz DTFNFPKFMPJLJM-YDJIHCHBSA-N 0 0 426.469 2.432 50 30 IEEARN C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000019852528 557509291 /nfs/dbraw/zinc/50/92/91/557509291.db2.gz DDZAYKKJBDDMRO-UHFFFAOYSA-N 0 0 432.506 2.244 50 30 IEEARN C=CCNC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002931092 557682627 /nfs/dbraw/zinc/68/26/27/557682627.db2.gz GCIYHZZHTHMIDV-UHFFFAOYSA-N 0 0 435.458 2.110 50 30 IEEARN CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCCCO)cc1 ZINC000002644255 562929182 /nfs/dbraw/zinc/92/91/82/562929182.db2.gz NNAYASCVTJLOSH-IBGZPJMESA-N 0 0 439.497 2.421 50 30 IEEARN N#Cc1ccccc1Cn1c(=O)n(CCC(=O)NCc2ccco2)c(=O)c2ccccc21 ZINC000004118944 562942157 /nfs/dbraw/zinc/94/21/57/562942157.db2.gz ZUPYFTSQVCHUGU-UHFFFAOYSA-N 0 0 428.448 2.383 50 30 IEEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCOC)c(O)c2c1 ZINC000006296458 562946580 /nfs/dbraw/zinc/94/65/80/562946580.db2.gz CPKFGPZBHGXNHR-UHFFFAOYSA-N 0 0 441.509 2.286 50 30 IEEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c1 ZINC000006507140 562946979 /nfs/dbraw/zinc/94/69/79/562946979.db2.gz XNWSRKMHOFTJDY-OAQYLSRUSA-N 0 0 437.496 2.391 50 30 IEEARN COc1nc(N=NCc2ccc(-c3ccccc3[N+](=O)[O-])o2)nc(N2CCOCC2)n1 ZINC000008829325 562964624 /nfs/dbraw/zinc/96/46/24/562964624.db2.gz PIQGWKMAZBGVPA-UDWIEESQSA-N 0 0 425.405 2.331 50 30 IEEARN COc1cc(NC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc(OC)c1 ZINC000009530011 562972972 /nfs/dbraw/zinc/97/29/72/562972972.db2.gz BBSIOWPKQSSQSS-ZWKOTPCHSA-N 0 0 447.538 2.446 50 30 IEEARN Cc1ccc(CCNC(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 ZINC000009860534 562977605 /nfs/dbraw/zinc/97/76/05/562977605.db2.gz XELXKGWYBRYUJB-PMACEKPBSA-N 0 0 443.594 2.386 50 30 IEEARN COc1cccc(CNC(=O)c2ccc(C)c(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)c1 ZINC000009860690 562977615 /nfs/dbraw/zinc/97/76/15/562977615.db2.gz CLTKAVROGPMJGJ-OALUTQOASA-N 0 0 445.566 2.423 50 30 IEEARN CC(C)OCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccncc1 ZINC000013030560 562984258 /nfs/dbraw/zinc/98/42/58/562984258.db2.gz FDOKQVZAJATZRG-SGWCAAJKSA-N 0 0 442.479 2.472 50 30 IEEARN Cc1c(NC(=O)[C@H](C)OC(=O)COc2ccc(C#N)cc2)c(=O)n(-c2ccccc2)n1C ZINC000015223331 563017729 /nfs/dbraw/zinc/01/77/29/563017729.db2.gz SIBXPLLWKVRAJW-INIZCTEOSA-N 0 0 434.452 2.305 50 30 IEEARN CC(=O)O[C@@H]1CC[C@]2(C=O)[C@@H]3CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]4(O)[C@H]3CC[C@@]2(O)C1 ZINC000254316578 568644524 /nfs/dbraw/zinc/64/45/24/568644524.db2.gz JLZAERUVCODZQO-XULSRKSJSA-N 0 0 446.540 2.469 50 30 IEEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](F)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C ZINC000257356923 568731616 /nfs/dbraw/zinc/73/16/16/568731616.db2.gz LCPNGLRHGATCBG-ASXZRAESSA-N 0 0 438.467 2.024 50 30 IEEARN COc1ccc2c(c1)ncc(C(=O)NCCCc1nn3c(nc(C)cc3C)c1C#N)c2O ZINC000078597151 568762096 /nfs/dbraw/zinc/76/20/96/568762096.db2.gz RLVNYLDCTIIHCO-UHFFFAOYSA-N 0 0 430.468 2.431 50 30 IEEARN CCOC(=O)c1nn(CCOC)c2c1CN(C(=O)c1cccc(C#CC(C)(C)O)c1)CC2 ZINC000014731198 568827024 /nfs/dbraw/zinc/82/70/24/568827024.db2.gz UFJFCTAAVNQXDQ-UHFFFAOYSA-N 0 0 439.512 2.027 50 30 IEEARN C=CCNC(=O)c1c(=O)cc(C)n(CCN2CCOCC2)c1COc1ccc(C)cc1 ZINC000014889110 568827410 /nfs/dbraw/zinc/82/74/10/568827410.db2.gz YXJRXNGOGIUBTA-UHFFFAOYSA-N 0 0 425.529 2.292 50 30 IEEARN C=CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(C)CC2)SC1=S ZINC000016734532 568830199 /nfs/dbraw/zinc/83/01/99/568830199.db2.gz RNAKHKDGHLTHOA-VBKFSLOCSA-N 0 0 441.582 2.142 50 30 IEEARN C=CCN1C(=O)/C(=C/c2ccc(OC)c(I)c2)C(=O)NC1=S ZINC000001153203 568832960 /nfs/dbraw/zinc/83/29/60/568832960.db2.gz YLRHWNPUCONOCO-JXMROGBWSA-N 0 0 428.251 2.113 50 30 IEEARN C=CCOC(=O)c1c(C)n(S(=O)(=O)CC)c2cc(OC)c(NS(=O)(=O)CC)cc21 ZINC000006142921 568845606 /nfs/dbraw/zinc/84/56/06/568845606.db2.gz KOXHJBUKBXFYQN-UHFFFAOYSA-N 0 0 444.531 2.261 50 30 IEEARN CN(Cc1ccccc1)C(=O)c1cnc2ccc(S(=O)(=O)N(C)CCC#N)cc2c1O ZINC000006181051 568867998 /nfs/dbraw/zinc/86/79/98/568867998.db2.gz LYULPSHLDFKUAL-UHFFFAOYSA-N 0 0 438.509 2.334 50 30 IEEARN COc1ccccc1N1CCN(CC(=O)N2CCC[C@H](Oc3cc(C#N)ccn3)C2)C1=O ZINC000575613722 568879822 /nfs/dbraw/zinc/87/98/22/568879822.db2.gz SMFSCWUDHJAMOR-SFHVURJKSA-N 0 0 435.484 2.274 50 30 IEEARN CC(=O)C1C=CC(=NC(=O)c2cc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)ccc2F)C=C1 ZINC000334158133 568903579 /nfs/dbraw/zinc/90/35/79/568903579.db2.gz SFTZKBWGBOHKDZ-MRXNPFEDSA-N 0 0 439.486 2.326 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F)[C@H]1CCCO1 ZINC000245324906 568914808 /nfs/dbraw/zinc/91/48/08/568914808.db2.gz CFVLYUWEGWPWNV-JGZGPCNXSA-N 0 0 434.461 2.486 50 30 IEEARN C[C@H](CNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1 ZINC000016635246 568926809 /nfs/dbraw/zinc/92/68/09/568926809.db2.gz DZQIYFNRSCBVIO-MOPGFXCFSA-N 0 0 440.569 2.173 50 30 IEEARN Cc1sc2nc(CN3CCN(C(=O)COc4ccc(C#N)cc4)CC3)[nH]c(=O)c2c1C ZINC000016680308 568937416 /nfs/dbraw/zinc/93/74/16/568937416.db2.gz ANEAJJNUZYHGLD-UHFFFAOYSA-N 0 0 437.525 2.196 50 30 IEEARN COc1ccc(C(C)N=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C(\C)Cl)cc1 ZINC000005909210 568940432 /nfs/dbraw/zinc/94/04/32/568940432.db2.gz BIIXGMLDTPXDBP-JKQBSQSDSA-N 0 0 430.896 2.421 50 30 IEEARN N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(C3=CCCCC3)C3CC3)CC2)cc1 ZINC000036384486 569092779 /nfs/dbraw/zinc/09/27/79/569092779.db2.gz ATMSCWGANHPCRP-UHFFFAOYSA-N 0 0 428.558 2.313 50 30 IEEARN N#Cc1ccc(-c2nc(-c3ccc4c(c3)nnn4CCC(=O)N3CCOCC3)no2)cc1 ZINC000065076045 569099214 /nfs/dbraw/zinc/09/92/14/569099214.db2.gz SWJGQKBAJVFJPE-UHFFFAOYSA-N 0 0 429.440 2.269 50 30 IEEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1cccc(-n2cnc(N(C)C)n2)c1 ZINC000170601491 569142967 /nfs/dbraw/zinc/14/29/67/569142967.db2.gz RABZEHGQBOXHOV-UHFFFAOYSA-N 0 0 429.488 2.436 50 30 IEEARN COc1ccc2ccccc2c1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000252628630 569203605 /nfs/dbraw/zinc/20/36/05/569203605.db2.gz SURMMVPRNKBVLF-UHFFFAOYSA-N 0 0 449.515 2.153 50 30 IEEARN C=CCN(Cc1cccc(C#N)c1)C(=O)NC1CN(S(=O)(=O)c2ccc(OC)cc2)C1 ZINC000253426361 569267349 /nfs/dbraw/zinc/26/73/49/569267349.db2.gz ZNIPXBFGWLAPFB-UHFFFAOYSA-N 0 0 440.525 2.338 50 30 IEEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)[C@H]1CC=CC[C@H]1C(=O)NC1CC1 ZINC000253430861 569268524 /nfs/dbraw/zinc/26/85/24/569268524.db2.gz GCKZJDUKFUGFHF-RBUKOAKNSA-N 0 0 432.528 2.236 50 30 IEEARN CC(=O)O[C@@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@@]4(O)[C@@H]3CC[C@]2(O)C1 ZINC000253530156 569283789 /nfs/dbraw/zinc/28/37/89/569283789.db2.gz JLZAERUVCODZQO-AHUUSZAASA-N 0 0 446.540 2.469 50 30 biogenic IEEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccncc3)n1C[C@@H]1CCCO1)c2=O ZINC000009184939 569294074 /nfs/dbraw/zinc/29/40/74/569294074.db2.gz CIMGORAANATHHE-WTCKEEEWSA-N 0 0 440.463 2.144 50 30 IEEARN C[C@@H](OC(=O)CCNS(=O)(=O)c1ccccc1Cl)C(=O)Nc1ccc(C#N)cc1 ZINC000012979570 569305699 /nfs/dbraw/zinc/30/56/99/569305699.db2.gz GLRCSPSLHNFYCA-CYBMUJFWSA-N 0 0 435.889 2.450 50 30 IEEARN CCC(C)(C)NC(=O)CON=C(N)c1ccc(N2CCN(c3ccc(F)cc3)CC2)nc1 ZINC000079013818 569321836 /nfs/dbraw/zinc/32/18/36/569321836.db2.gz UPLVWMJALGXOKB-UHFFFAOYSA-N 0 0 442.539 2.489 50 30 IEEARN Cc1nnc2c3ccccc3nc(N3CCCN(S(=O)(=O)c4ccccc4C#N)CC3)n12 ZINC000096281475 569389916 /nfs/dbraw/zinc/38/99/16/569389916.db2.gz MJOTVXFNONWECM-UHFFFAOYSA-N 0 0 447.524 2.359 50 30 IEEARN COc1ccc(-c2cc3c4nn(CC(=O)Nc5cccc(C#N)c5)c(=O)n4ccn3n2)cc1 ZINC000096322593 569394772 /nfs/dbraw/zinc/39/47/72/569394772.db2.gz GXSOYYLHCFTGSI-UHFFFAOYSA-N 0 0 439.435 2.330 50 30 IEEARN N#Cc1ccccc1Cn1c2ccsc2c(=O)n(CCC(=O)NCc2ccco2)c1=O ZINC000002466800 569403817 /nfs/dbraw/zinc/40/38/17/569403817.db2.gz APBKIOVFOYUJKG-UHFFFAOYSA-N 0 0 434.477 2.444 50 30 IEEARN N#Cc1c(Br)cccc1S(=O)(=O)N[C@@H]1CCN(Cc2ccccc2)C1=O ZINC000225834697 569409338 /nfs/dbraw/zinc/40/93/38/569409338.db2.gz TZIXKCODXSXLAV-MRXNPFEDSA-N 0 0 434.315 2.400 50 30 IEEARN NC1=C(c2nc(-c3ccc(F)cc3)cs2)C(=O)CN1c1ccc(S(N)(=O)=O)cc1 ZINC000003349185 569447322 /nfs/dbraw/zinc/44/73/22/569447322.db2.gz LLVUAGWUHSYPOU-UHFFFAOYSA-N 0 0 430.486 2.313 50 30 IEEARN N#Cc1ccsc1NC(=O)COC(=O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1 ZINC000003363438 569448017 /nfs/dbraw/zinc/44/80/17/569448017.db2.gz YWDCLMFNYTYMDZ-UHFFFAOYSA-N 0 0 447.416 2.256 50 30 IEEARN N#Cc1ccsc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1 ZINC000003450403 569451628 /nfs/dbraw/zinc/45/16/28/569451628.db2.gz BXKDWMVHBMENQX-UHFFFAOYSA-N 0 0 427.891 2.123 50 30 IEEARN CC(=O)Nc1cccc(NC(=O)COC(=O)CON=C(C)c2ccc3c(c2)OCO3)c1 ZINC000254853063 569452501 /nfs/dbraw/zinc/45/25/01/569452501.db2.gz CVRQKKYOBRYTPB-UHFFFAOYSA-N 0 0 427.413 2.296 50 30 IEEARN Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 ZINC000008754570 569473845 /nfs/dbraw/zinc/47/38/45/569473845.db2.gz PMQAOTSWGMFTTI-UHFFFAOYSA-N 0 0 435.509 2.199 50 30 IEEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000008817128 569476883 /nfs/dbraw/zinc/47/68/83/569476883.db2.gz SWZBATZAGANGFU-NHFXJNLRSA-N 0 0 426.469 2.432 50 30 IEEARN COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000008817731 569476969 /nfs/dbraw/zinc/47/69/69/569476969.db2.gz ZZQDMYOSCYDGJN-YDJIHCHBSA-N 0 0 426.469 2.432 50 30 IEEARN CCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)c2ccccc2)cc1 ZINC000008969144 569491977 /nfs/dbraw/zinc/49/19/77/569491977.db2.gz PXZRFMBAMVKKRV-VQXFCIMOSA-N 0 0 448.483 2.002 50 30 IEEARN O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000008974449 569492884 /nfs/dbraw/zinc/49/28/84/569492884.db2.gz HLQVODBTNRTSEF-LFKKDODXSA-N 0 0 446.506 2.096 50 30 IEEARN Cn1c2nc(N=NCc3cccc(O)c3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000009057690 569499143 /nfs/dbraw/zinc/49/91/43/569499143.db2.gz GPRCRKHZUVYCHI-FOKLQQMPSA-N 0 0 438.875 2.287 50 30 IEEARN C=CCOC(=O)[C@@H]1[C@@H](c2ccc(O)c(OCC)c2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000245309435 569502599 /nfs/dbraw/zinc/50/25/99/569502599.db2.gz CVDHRWKLIYGYRO-SRYPRDQNSA-N 0 0 432.469 2.289 50 30 IEEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000009185018 569509996 /nfs/dbraw/zinc/50/99/96/569509996.db2.gz WCBKJTAHTMNAPA-YDJIHCHBSA-N 0 0 442.468 2.051 50 30 IEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009271553 569517841 /nfs/dbraw/zinc/51/78/41/569517841.db2.gz WFIMTYYKNZWBCM-SELCWUDQSA-N 0 0 443.481 2.410 50 30 IEEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009425070 569533151 /nfs/dbraw/zinc/53/31/51/569533151.db2.gz XNGSMRVCBRNQCC-QGZVFWFLSA-N 0 0 431.466 2.122 50 30 IEEARN CSCC[C@H](C(=O)OCC(=O)Nc1cccc(C#N)c1)N1C(=O)c2ccccc2C1=O ZINC000009540241 569545760 /nfs/dbraw/zinc/54/57/60/569545760.db2.gz WAEDPRVCOYLWBO-GOSISDBHSA-N 0 0 437.477 2.458 50 30 IEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@]12c1ccccc1N(C)C2=O ZINC000009557514 569546905 /nfs/dbraw/zinc/54/69/05/569546905.db2.gz PKSSLOBCJQRYBS-SXBQZSJRSA-N 0 0 448.475 2.365 50 30 IEEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCC2=O)c1 ZINC000009631121 569553725 /nfs/dbraw/zinc/55/37/25/569553725.db2.gz LAKGTUMBZPFVQI-UHFFFAOYSA-N 0 0 442.493 2.374 50 30 IEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(Cl)c3c(c2)OCCO3)CC1 ZINC000009725965 569563874 /nfs/dbraw/zinc/56/38/74/569563874.db2.gz SRMLDICPURZORN-UHFFFAOYSA-N 0 0 447.900 2.130 50 30 IEEARN C[C@H](O)CN(/N=C/c1cc(Br)ccc1O)C1=NS(=O)(=O)c2ccccc21 ZINC000009851459 569571441 /nfs/dbraw/zinc/57/14/41/569571441.db2.gz LCRVXDFKPVPIEC-LOMXTUQMSA-N 0 0 438.303 2.321 50 30 IEEARN CCC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)N(CCC#N)c1ccccc1)C2=O ZINC000010135207 569578091 /nfs/dbraw/zinc/57/80/91/569578091.db2.gz HDLZCIXFDLCNRG-UHFFFAOYSA-N 0 0 440.500 2.367 50 30 IEEARN N#Cc1ccccc1NC(=O)CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O ZINC000071772373 569580973 /nfs/dbraw/zinc/58/09/73/569580973.db2.gz QANWHPWHVASSQC-UHFFFAOYSA-N 0 0 444.407 2.302 50 30 IEEARN CC(C)Cc1nc(N2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)c(C#N)c2c1CCC2 ZINC000006760697 132278665 /nfs/dbraw/zinc/27/86/65/132278665.db2.gz KODYTEWIPLULQA-SFHVURJKSA-N 0 0 425.577 2.058 50 30 IEEARN N#Cc1c2c(c(-c3ccco3)nc1N1CCN(C(=O)C(=O)N3CCCCC3)CC1)CCC2 ZINC000013626670 132352102 /nfs/dbraw/zinc/35/21/02/132352102.db2.gz JHKFIQMSOINUQT-UHFFFAOYSA-N 0 0 433.512 2.363 50 30 IEEARN CC(C)(C)OC(=O)NC1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 ZINC000036392362 518822314 /nfs/dbraw/zinc/82/23/14/518822314.db2.gz QDBFWVBZKZPWJM-UHFFFAOYSA-N 0 0 436.534 2.008 50 30 IEEARN C=CCN1C(=O)CSc2cnn(CC(=O)NCc3cccc(C(F)(F)F)c3)c(=O)c21 ZINC000065132999 518837316 /nfs/dbraw/zinc/83/73/16/518837316.db2.gz UFQGUVFDFLUYND-UHFFFAOYSA-N 0 0 438.431 2.203 50 30 IEEARN C=CCN1C(=O)N[C@H](c2cccc(F)c2)C(C(=O)OCC)=C1CN1CCN(C(C)=O)CC1 ZINC000035991780 518841205 /nfs/dbraw/zinc/84/12/05/518841205.db2.gz BGYRZLAQHZFFPE-OAQYLSRUSA-N 0 0 444.507 2.059 50 30 IEEARN C=CCN1C2=C(C(=O)N(CC(=O)NCc3ccccn3)C2)[C@@H](c2cccc(C)c2)NC1=O ZINC000035965583 518854701 /nfs/dbraw/zinc/85/47/01/518854701.db2.gz JCBULCFJNSVJMR-JOCHJYFZSA-N 0 0 431.496 2.055 50 30 IEEARN C=CCN1CCN(Cc2nc(Cn3ccn4nc(-c5ccc(C)cc5)cc4c3=O)no2)CC1 ZINC000065235813 518865631 /nfs/dbraw/zinc/86/56/31/518865631.db2.gz RLFRJCNVMDYKPE-UHFFFAOYSA-N 0 0 445.527 2.206 50 30 IEEARN C=CCN1CCN(C2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)C(=O)C1=O ZINC000064835510 518865980 /nfs/dbraw/zinc/86/59/80/518865980.db2.gz FWVNTVZCAYTYEZ-UHFFFAOYSA-N 0 0 446.356 2.003 50 30 IEEARN C=CCNC(=O)COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O ZINC000012509399 518894509 /nfs/dbraw/zinc/89/45/09/518894509.db2.gz HPWRGENPRJIUCZ-UHFFFAOYSA-N 0 0 425.894 2.280 50 30 IEEARN C=CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2cccc(OC)c2)cc1 ZINC000021713010 518919094 /nfs/dbraw/zinc/91/90/94/518919094.db2.gz JMCNHEVPEHKEQA-FQEVSTJZSA-N 0 0 443.525 2.403 50 30 IEEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 ZINC000013858207 518941880 /nfs/dbraw/zinc/94/18/80/518941880.db2.gz YNYIIBNJVXTXJR-UHFFFAOYSA-N 0 0 443.525 2.184 50 30 IEEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(Br)cc1 ZINC000009489355 518972287 /nfs/dbraw/zinc/97/22/87/518972287.db2.gz AOBPEVVDRJZMHE-OAHLLOKOSA-N 0 0 446.301 2.407 50 30 IEEARN C=CCOC(=O)C1C(C)=Nc2nc(SCC(=O)OC)nn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009427089 518972858 /nfs/dbraw/zinc/97/28/58/518972858.db2.gz GJDKXIJEUZKTKX-INIZCTEOSA-N 0 0 445.457 2.470 50 30 IEEARN C=CCOc1ccc2nc(C)n(-c3ccc(C(=O)NCCN4CCOCC4)cc3)c(=O)c2c1 ZINC000020718834 519049463 /nfs/dbraw/zinc/04/94/63/519049463.db2.gz FLUZDCBPTCGHBR-UHFFFAOYSA-N 0 0 448.523 2.321 50 30 IEEARN C=CCn1c(=O)c(=O)n(CCC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc21 ZINC000033272462 519152587 /nfs/dbraw/zinc/15/25/87/519152587.db2.gz OLXMGNUETGYDKT-UHFFFAOYSA-N 0 0 436.487 2.227 50 30 IEEARN C=CCn1c(=O)c2sc(N3CCCCC3)nc2n(CC(=O)NCc2cccs2)c1=O ZINC000021359702 519164556 /nfs/dbraw/zinc/16/45/56/519164556.db2.gz OIPCPUDLWMHBPM-UHFFFAOYSA-N 0 0 445.570 2.174 50 30 IEEARN CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1sccc1C#N ZINC000021603951 519821216 /nfs/dbraw/zinc/82/12/16/519821216.db2.gz SFJOEGKGTHYKJR-CJNGLKHVSA-N 0 0 435.527 2.493 50 30 IEEARN CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1 ZINC000253953100 520612198 /nfs/dbraw/zinc/61/21/98/520612198.db2.gz XSFJVAJPIHIPKU-VUGKBEEXSA-N 0 0 434.504 2.275 50 30 IEEARN CCc1ccccc1NC(=O)CN1CCN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)CC1 ZINC000012846504 521869064 /nfs/dbraw/zinc/86/90/64/521869064.db2.gz YYKNVHDQZQRLIW-UHFFFAOYSA-N 0 0 449.555 2.141 50 30 IEEARN COC(=O)c1ccc(OS(=O)(=O)[N-]C(=O)OC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)cc1 ZINC000012417839 522148678 /nfs/dbraw/zinc/14/86/78/522148678.db2.gz KDFAYNUSUDUCCW-DOTOQJQBSA-N 0 0 426.491 2.292 50 30 IEEARN COC(=O)c1cccc(OS(=O)(=O)[N-]C(=O)OC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c1 ZINC000012417855 522245193 /nfs/dbraw/zinc/24/51/93/522245193.db2.gz LOQLKVSOVPIECY-DOTOQJQBSA-N 0 0 426.491 2.292 50 30 IEEARN COc1cc2c(C#N)c(N3CCOCC3)nc3c2c(n1)N[C@@]1(N3)c2cc(F)ccc2NC1=O ZINC000023983254 522991262 /nfs/dbraw/zinc/99/12/62/522991262.db2.gz ZYJNNPPWJGDCQQ-JOCHJYFZSA-N 0 0 447.430 2.128 50 30 IEEARN COc1ccc(-c2nc(NC(=O)CNC(=O)c3ccc4c(c3)OCO4)n[nH]2)cc1OC ZINC000012792803 523173732 /nfs/dbraw/zinc/17/37/32/523173732.db2.gz NTKUJJQZHUIZSM-UHFFFAOYSA-N 0 0 425.401 2.236 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1C ZINC000102703378 523375453 /nfs/dbraw/zinc/37/54/53/523375453.db2.gz NSOTXTOELDMVAY-JBCNATCCSA-N 0 0 437.496 2.153 50 30 IEEARN COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000057063753 523478508 /nfs/dbraw/zinc/47/85/08/523478508.db2.gz IJOKBTCBEZRHSW-KRWDZBQOSA-N 0 0 445.479 2.461 50 30 IEEARN COCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@H]12 ZINC000035870360 523915394 /nfs/dbraw/zinc/91/53/94/523915394.db2.gz CPMLUEKTCKHYHM-DENIHFKCSA-N 0 0 435.484 2.097 50 30 IEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1 ZINC000004787774 523970094 /nfs/dbraw/zinc/97/00/94/523970094.db2.gz XYVVKMQJERFTOD-QHLBDZCJSA-N 0 0 429.469 2.195 50 30 IEEARN COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000082055723 524192777 /nfs/dbraw/zinc/19/27/77/524192777.db2.gz FXOCKDKEFKVVEE-UHFFFAOYSA-N 0 0 440.909 2.155 50 30 IEEARN COc1ccc(OC)c(CN2CCN(C[C@@H](O)COc3ccc(CC#N)cc3)CC2)c1 ZINC000022056466 524828153 /nfs/dbraw/zinc/82/81/53/524828153.db2.gz AOSAMRZVJNMOET-OAQYLSRUSA-N 0 0 425.529 2.327 50 30 IEEARN Cc1ccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)CC2=O)cc1 ZINC000013075233 524979521 /nfs/dbraw/zinc/97/95/21/524979521.db2.gz ZCBHNNFZDXOHFW-INIZCTEOSA-N 0 0 440.525 2.457 50 30 IEEARN COc1ccc2c(c1)CCC[C@@]21NC(=O)N(C[C@@H](O)COc2ccc(CC#N)cc2)C1=O ZINC000058279964 525519460 /nfs/dbraw/zinc/51/94/60/525519460.db2.gz BFEXWBYZAUUZKQ-HOYKHHGWSA-N 0 0 435.480 2.285 50 30 IEEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCN(Cc3ccccn3)CC2)c1C#N ZINC000022800964 525682530 /nfs/dbraw/zinc/68/25/30/525682530.db2.gz TVXQHZRXFMQLDL-OAQYLSRUSA-N 0 0 436.560 2.307 50 30 IEEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)c1C#N ZINC000035380384 525686220 /nfs/dbraw/zinc/68/62/20/525686220.db2.gz URXWETMWMBGTGK-NRFANRHFSA-N 0 0 431.496 2.469 50 30 IEEARN C[C@H](OC(=O)C1CCN(/C=C\C(=O)C(F)(F)F)CC1)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000096482190 525878375 /nfs/dbraw/zinc/87/83/75/525878375.db2.gz KRICYFSQNDVKPH-KGTBHZDVSA-N 0 0 441.406 2.013 50 30 IEEARN COc1cccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccccc2)c1 ZINC000013566835 526133932 /nfs/dbraw/zinc/13/39/32/526133932.db2.gz CXUQDLQHPZCNNR-UHFFFAOYSA-N 0 0 433.530 2.179 50 30 IEEARN C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(CC(=O)NC2CC2)CC1 ZINC000022775896 526175166 /nfs/dbraw/zinc/17/51/66/526175166.db2.gz UJUBMLAUXNGUFN-OAHLLOKOSA-N 0 0 429.590 2.112 50 30 IEEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O ZINC000012907460 526754352 /nfs/dbraw/zinc/75/43/52/526754352.db2.gz NVWJNZPWMDWTSF-UHFFFAOYSA-N 0 0 425.422 2.252 50 30 IEEARN O=C(CN1CC[C@H](Nc2ccccc2)C1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000058344666 526807433 /nfs/dbraw/zinc/80/74/33/526807433.db2.gz IDIIVADMFLALCB-IBGZPJMESA-N 0 0 441.557 2.282 50 30 IEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019884120 526824592 /nfs/dbraw/zinc/82/45/92/526824592.db2.gz GGTROEBTSOGOKI-SFHVURJKSA-N 0 0 427.413 2.098 50 30 IEEARN O=C(CN1c2ccccc2/C(=N\NS(=O)(=O)c2ccccc2)C1=O)Nc1ccccc1 ZINC000100501207 526825732 /nfs/dbraw/zinc/82/57/32/526825732.db2.gz WZJGPUOFRSHFBM-DARPEHSRSA-N 0 0 434.477 2.355 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000102869714 526952930 /nfs/dbraw/zinc/95/29/30/526952930.db2.gz PTWBOWCHRFVEOJ-GHNGSUTGSA-N 0 0 430.388 2.165 50 30 IEEARN O=C(CSc1cccc[n+]1[O-])Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013144963 527040038 /nfs/dbraw/zinc/04/00/38/527040038.db2.gz YGZXUVCNAKQYOA-UHFFFAOYSA-N 0 0 434.543 2.302 50 30 IEEARN O=C1O[C@H](N2CCN(CCNC=C3C(=O)CC(c4ccco4)CC3=O)CC2)c2ccccc21 ZINC000100429845 527101819 /nfs/dbraw/zinc/10/18/19/527101819.db2.gz GVCULQOOIRDWHS-UCSBTNPJSA-N 0 0 449.507 2.256 50 30 IEEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000013556831 527274833 /nfs/dbraw/zinc/27/48/33/527274833.db2.gz YWXNOQPKWCDLBH-JETITXFFSA-N 0 0 444.534 2.255 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)[C@H]1CCCO1 ZINC000105350542 527661720 /nfs/dbraw/zinc/66/17/20/527661720.db2.gz WJGSJRXISYOYFK-IFMMWNIESA-N 0 0 445.360 2.230 50 30 IEEARN CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2C[C@H](C)O[C@@H](C)C2)SC1=S ZINC000009463296 535425268 /nfs/dbraw/zinc/42/52/68/535425268.db2.gz UFLBLSHMDVNUDM-SGEBQPRFSA-N 0 0 432.571 2.400 50 30 IEEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccncc3)ccc2O1 ZINC000000703249 555543646 /nfs/dbraw/zinc/54/36/46/555543646.db2.gz LDRDJMWJCWWXIL-ZHRRBRCNSA-N 0 0 449.507 2.316 50 30 IEEARN Cc1c(C(=O)NC[C@@H]2CCCO2)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2 ZINC000071889505 555725360 /nfs/dbraw/zinc/72/53/60/555725360.db2.gz YZBXXAAHQZUEME-IBGZPJMESA-N 0 0 443.511 2.314 50 30 IEEARN Clc1ccccc1CC=CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000001952505 555726320 /nfs/dbraw/zinc/72/63/20/555726320.db2.gz VQNDYQDYUOUASP-OIXAEXDXSA-N 0 0 429.912 2.309 50 30 IEEARN CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000004097305 555961955 /nfs/dbraw/zinc/96/19/55/555961955.db2.gz XSFJVAJPIHIPKU-XWCQMRHXSA-N 0 0 434.504 2.275 50 30 fda IEEARN COc1ccc(Br)cc1CN=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C ZINC000005917387 556069382 /nfs/dbraw/zinc/06/93/82/556069382.db2.gz SPRMCPPHWRWAPT-DNTJNYDQSA-N 0 0 449.309 2.296 50 30 IEEARN CN(CC(=O)ONC(=N)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000006574659 556095191 /nfs/dbraw/zinc/09/51/91/556095191.db2.gz XHBUNPGCMUVOLL-UHFFFAOYSA-N 0 0 442.453 2.232 50 30 aggregator IEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)c1 ZINC000008860059 556228089 /nfs/dbraw/zinc/22/80/89/556228089.db2.gz SZHVXHXIIDJPND-OAQYLSRUSA-N 0 0 437.496 2.391 50 30 IEEARN CC(N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000008920658 556233480 /nfs/dbraw/zinc/23/34/80/556233480.db2.gz PUWPWPPXPCHAKK-OYKKKHCWSA-N 0 0 447.455 2.226 50 30 IEEARN C=CCOc1ccc(CN(C)C(=O)NCCNS(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000032803120 556365426 /nfs/dbraw/zinc/36/54/26/556365426.db2.gz SGAXARHLKNJOEC-UHFFFAOYSA-N 0 0 433.530 2.380 50 30 IEEARN C=CCNC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000032649648 556413618 /nfs/dbraw/zinc/41/36/18/556413618.db2.gz QWAQFYHWUVGJDD-UHFFFAOYSA-N 0 0 442.537 2.483 50 30 IEEARN N#Cc1c(COC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cn2ccccc12 ZINC000032898992 556517908 /nfs/dbraw/zinc/51/79/08/556517908.db2.gz LMBYFEKHENEJKB-IBGZPJMESA-N 0 0 434.477 2.468 50 30 IEEARN CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000032905036 556550210 /nfs/dbraw/zinc/55/02/10/556550210.db2.gz NVJAOGSTRWXMJN-GOSISDBHSA-N 0 0 444.557 2.422 50 30 IEEARN C=CCn1c(SCC(=O)NC2(C#N)CCCCCC2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000032906998 556560245 /nfs/dbraw/zinc/56/02/45/556560245.db2.gz RIVSZYRJOSOOMI-OAHLLOKOSA-N 0 0 437.591 2.191 50 30 IEEARN COc1ccccc1N1/C(=N/C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000015894515 556562265 /nfs/dbraw/zinc/56/22/65/556562265.db2.gz UPFYHTYAMDTRLR-HTXRYDERSA-N 0 0 432.523 2.376 50 30 IEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@]12c1ccccc1N(C)C2=O ZINC000015953347 556569447 /nfs/dbraw/zinc/56/94/47/556569447.db2.gz HGHUKDBDFYWYJP-XMMPIXPASA-N 0 0 436.464 2.441 50 30 IEEARN CCCN(CCC#N)C(=O)CN1CC2=C(C1=O)[C@H](c1ccccc1Cl)NC(=O)N2C ZINC000034792815 556582596 /nfs/dbraw/zinc/58/25/96/556582596.db2.gz KASDRHWVVHZZKJ-IBGZPJMESA-N 0 0 429.908 2.285 50 30 IEEARN C#CCOc1ccc(/C=C2\C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1OC ZINC000100619228 556632285 /nfs/dbraw/zinc/63/22/85/556632285.db2.gz SQTYMEXLHWQARM-LDADJPATSA-N 0 0 425.466 2.161 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c(C)c1 ZINC000017044549 556654059 /nfs/dbraw/zinc/65/40/59/556654059.db2.gz WAVWFXGFQUQDKZ-NRFANRHFSA-N 0 0 437.496 2.309 50 30 IEEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCO)cc1 ZINC000011916956 556675292 /nfs/dbraw/zinc/67/52/92/556675292.db2.gz TZPQPZYHYQFRCB-IBGZPJMESA-N 0 0 441.436 2.061 50 30 IEEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)c(C)n1 ZINC000013722910 556717407 /nfs/dbraw/zinc/71/74/07/556717407.db2.gz IFKHNYYGODINCA-NRFANRHFSA-N 0 0 436.512 2.394 50 30 IEEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)n1 ZINC000013730941 556720890 /nfs/dbraw/zinc/72/08/90/556720890.db2.gz LXPFNFRDUDLKQN-FQEVSTJZSA-N 0 0 440.475 2.143 50 30 IEEARN N#Cc1nccnc1N1CCC(CNC(=O)C(=O)Nc2ccc(C(F)(F)F)cc2)CC1 ZINC000206607948 556799955 /nfs/dbraw/zinc/79/99/55/556799955.db2.gz WBINCHLGWSTVCU-UHFFFAOYSA-N 0 0 432.406 2.338 50 30 IEEARN N#Cc1cccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccccc3)C4)CC2)c1 ZINC000097112666 556989518 /nfs/dbraw/zinc/98/95/18/556989518.db2.gz MVPZCHMQBZCBQN-OAQYLSRUSA-N 0 0 442.479 2.019 50 30 IEEARN CN(c1ccccc1C(=O)OCC(=O)Nc1ccccc1SCC#N)S(C)(=O)=O ZINC000010745713 557023469 /nfs/dbraw/zinc/02/34/69/557023469.db2.gz PVZYMCHDJLKVNQ-UHFFFAOYSA-N 0 0 433.511 2.494 50 30 IEEARN COc1cc(OC)cc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(F)cc2)c1 ZINC000046134897 557041639 /nfs/dbraw/zinc/04/16/39/557041639.db2.gz QYTYLCHUZHLJKZ-UHFFFAOYSA-N 0 0 430.480 2.373 50 30 IEEARN Cc1cc(C)n2nc(CCCNC(=O)CCNC(=O)NC3CCCCC3)c(C#N)c2n1 ZINC000048237592 557048006 /nfs/dbraw/zinc/04/80/06/557048006.db2.gz CHRWKGLAOWLZEI-UHFFFAOYSA-N 0 0 425.537 2.289 50 30 IEEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)cc1OC ZINC000033271366 557049191 /nfs/dbraw/zinc/04/91/91/557049191.db2.gz GPSWOKWXVJKHPZ-INIZCTEOSA-N 0 0 443.467 2.422 50 30 IEEARN C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1 ZINC000002671175 557119208 /nfs/dbraw/zinc/11/92/08/557119208.db2.gz LZJFJMWUEXKEGX-UHFFFAOYSA-N 0 0 426.545 2.089 50 30 IEEARN CN(CC(=O)Nc1cccc(-c2nnc3n2CCC3)c1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000024828423 557165777 /nfs/dbraw/zinc/16/57/77/557165777.db2.gz WTXMFXUFFHIHBO-UHFFFAOYSA-N 0 0 436.497 2.022 50 30 IEEARN N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 ZINC000018188223 557246403 /nfs/dbraw/zinc/24/64/03/557246403.db2.gz ZUDINHUNMBVKCJ-UHFFFAOYSA-N 0 0 439.537 2.349 50 30 IEEARN O=C1O[C@@H](N2CCN(CCNC=C3C(=O)CC(c4ccco4)CC3=O)CC2)c2ccccc21 ZINC000100429843 557261143 /nfs/dbraw/zinc/26/11/43/557261143.db2.gz GVCULQOOIRDWHS-FZYLFJGDSA-N 0 0 449.507 2.256 50 30 IEEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1cc(Br)c(O)c(OC)c1 ZINC000102014223 557298047 /nfs/dbraw/zinc/29/80/47/557298047.db2.gz NXSISCUBSDSTEL-KPCOEVGBSA-N 0 0 438.274 2.419 50 30 IEEARN C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O ZINC000002838086 557311184 /nfs/dbraw/zinc/31/11/84/557311184.db2.gz VICOGJBDZSJGFM-UHFFFAOYSA-N 0 0 447.513 2.024 50 30 IEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102526267 557353527 /nfs/dbraw/zinc/35/35/27/557353527.db2.gz IQNFDILSXQNFSS-SELCWUDQSA-N 0 0 443.481 2.410 50 30 IEEARN COc1ccccc1CN1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000102603857 557358102 /nfs/dbraw/zinc/35/81/02/557358102.db2.gz QDAWNXMJVRJHHS-CAYDIFKVSA-N 0 0 446.550 2.371 50 30 IEEARN COc1ccccc1CN1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000102673746 557363157 /nfs/dbraw/zinc/36/31/57/557363157.db2.gz QDAWNXMJVRJHHS-VAIHUBBGSA-N 0 0 446.550 2.371 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1 ZINC000102690119 557363939 /nfs/dbraw/zinc/36/39/39/557363939.db2.gz WPEHRIYYUULCFZ-MRJHHRETSA-N 0 0 437.496 2.234 50 30 IEEARN O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000102691366 557364262 /nfs/dbraw/zinc/36/42/62/557364262.db2.gz ZJQUMZQFHQLJBN-CYDGKPJESA-N 0 0 432.885 2.344 50 30 IEEARN O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000102709597 557367610 /nfs/dbraw/zinc/36/76/10/557367610.db2.gz ULXRTPPRKWAGNZ-CYDGKPJESA-N 0 0 432.885 2.344 50 30 IEEARN COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000102742192 557376435 /nfs/dbraw/zinc/37/64/35/557376435.db2.gz CFOVIXIDBJMZOK-WOOAAIBNSA-N 0 0 442.516 2.037 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F ZINC000102749768 557379212 /nfs/dbraw/zinc/37/92/12/557379212.db2.gz XSPBPGBDYAWMLU-YDJIHCHBSA-N 0 0 442.491 2.310 50 30 IEEARN COc1ccccc1[C@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(O)C(=O)N1CCOCCO ZINC000102897458 557411081 /nfs/dbraw/zinc/41/10/81/557411081.db2.gz YOAIVUNEENTDDU-WOOAAIBNSA-N 0 0 442.424 2.034 50 30 IEEARN N=C(NN=Cc1ccc([N+](=O)[O-])cc1)S[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000018142937 557496740 /nfs/dbraw/zinc/49/67/40/557496740.db2.gz PMBSXYGZNLOCFS-VYXQJKENSA-N 0 0 442.413 2.427 50 30 IEEARN CCOc1cc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)ccc1O ZINC000000869168 557840464 /nfs/dbraw/zinc/84/04/64/557840464.db2.gz GKGZAYJEKFEKCU-QGZVFWFLSA-N 0 0 431.448 2.353 50 30 IEEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1 ZINC000003297059 562933933 /nfs/dbraw/zinc/93/39/33/562933933.db2.gz YBFHRZQTFSMNCZ-UHFFFAOYSA-N 0 0 434.452 2.209 50 30 IEEARN CCOC(=O)C(=O)NCc1ccc(C=C2C(=O)C(C(=O)OC)=C(C)N2c2ccccc2)o1 ZINC000003672198 562937600 /nfs/dbraw/zinc/93/76/00/562937600.db2.gz KIGQCMMNTYEGTE-LDADJPATSA-N 0 0 438.436 2.336 50 30 IEEARN COc1cccc(CNC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)c1 ZINC000009860343 562977484 /nfs/dbraw/zinc/97/74/84/562977484.db2.gz XJWSNGCOSLLNPD-MSOLQXFVSA-N 0 0 431.539 2.115 50 30 IEEARN COc1cccc(CNC(=O)c2ccc(C)c(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)c1 ZINC000009860692 562977650 /nfs/dbraw/zinc/97/76/50/562977650.db2.gz CLTKAVROGPMJGJ-RBUKOAKNSA-N 0 0 445.566 2.423 50 30 IEEARN C=CCn1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1 ZINC000010240330 562978584 /nfs/dbraw/zinc/97/85/84/562978584.db2.gz RIRLRFJKQDFCJJ-AWEZNQCLSA-N 0 0 426.951 2.180 50 30 IEEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](F)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C ZINC000257356925 568731617 /nfs/dbraw/zinc/73/16/17/568731617.db2.gz LCPNGLRHGATCBG-OUVLLMBBSA-N 0 0 438.467 2.024 50 30 IEEARN N#Cc1c2c(sc1NC(=O)CN1CCN(S(=O)(=O)c3ccccc3F)CC1)CCC2 ZINC000034856329 568738403 /nfs/dbraw/zinc/73/84/03/568738403.db2.gz RZBCGINAQBPZIA-UHFFFAOYSA-N 0 0 448.545 2.193 50 30 IEEARN N#Cc1c2c(sc1NC(=O)CN1CCN(S(=O)(=O)c3cccs3)CC1)CCC2 ZINC000034858814 568738454 /nfs/dbraw/zinc/73/84/54/568738454.db2.gz PHFBBGSNANYNJK-UHFFFAOYSA-N 0 0 436.584 2.115 50 30 IEEARN CN(CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)S(=O)(=O)c1ccccc1C#N ZINC000025814455 568782635 /nfs/dbraw/zinc/78/26/35/568782635.db2.gz RWMDHUCXXPEALU-UHFFFAOYSA-N 0 0 440.525 2.056 50 30 IEEARN COc1ccc(C(=O)Nc2cc3c(cc2C#N)OCO3)cc1S(=O)(=O)N1CCCC1 ZINC000001421109 568792969 /nfs/dbraw/zinc/79/29/69/568792969.db2.gz DCVHUTWNKOCLHA-UHFFFAOYSA-N 0 0 429.454 2.332 50 30 IEEARN CC#CC(=O)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 ZINC000014978447 568827658 /nfs/dbraw/zinc/82/76/58/568827658.db2.gz ABCPWEDXMOJZIL-HSZRJFAPSA-N 0 0 436.537 2.395 50 30 IEEARN C=CCNC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 ZINC000015803066 568828673 /nfs/dbraw/zinc/82/86/73/568828673.db2.gz OROZPOUQUUXDQI-MRXNPFEDSA-N 0 0 428.510 2.281 50 30 IEEARN C=CCNC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 ZINC000015803067 568828725 /nfs/dbraw/zinc/82/87/25/568828725.db2.gz OROZPOUQUUXDQI-INIZCTEOSA-N 0 0 428.510 2.281 50 30 IEEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)NCCCN1CCOCC1)CCC3 ZINC000019810928 568855305 /nfs/dbraw/zinc/85/53/05/568855305.db2.gz QBMQSQZMAKXSGQ-UHFFFAOYSA-N 0 0 448.614 2.063 50 30 IEEARN C=CCn1c(SCC(=O)N[C@@H]2CCOc3ccccc32)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000024712404 568860837 /nfs/dbraw/zinc/86/08/37/568860837.db2.gz GRZJQJSUKZFKKD-GDBMZVCRSA-N 0 0 448.570 2.098 50 30 IEEARN C=CCn1c(SCC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)nnc1-c1ccoc1C ZINC000029356265 568865153 /nfs/dbraw/zinc/86/51/53/568865153.db2.gz HEUVWUVESNGRNT-KRWDZBQOSA-N 0 0 439.497 2.404 50 30 IEEARN CCc1nc(CC#N)nc(N2CCN(S(=O)(=O)CC)CC2)c1Cc1cccc(C)c1 ZINC000006833024 569084292 /nfs/dbraw/zinc/08/42/92/569084292.db2.gz AJEOLHCCIBWKCD-UHFFFAOYSA-N 0 0 427.574 2.476 50 30 IEEARN C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 ZINC000170596495 569142077 /nfs/dbraw/zinc/14/20/77/569142077.db2.gz SCULMBVBRVTHDB-MRXNPFEDSA-N 0 0 431.456 2.394 50 30 IEEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1)c1ccccc1 ZINC000253531988 569284049 /nfs/dbraw/zinc/28/40/49/569284049.db2.gz BRLFCDWNQGNSOT-QGZVFWFLSA-N 0 0 448.483 2.112 50 30 IEEARN CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccncc1 ZINC000009222950 569294485 /nfs/dbraw/zinc/29/44/85/569294485.db2.gz QVYDLCRQAUPQHN-SGWCAAJKSA-N 0 0 442.479 2.392 50 30 IEEARN C[C@H](OC(=O)CCNS(=O)(=O)c1ccccc1Cl)C(=O)Nc1ccc(C#N)cc1 ZINC000012979572 569305701 /nfs/dbraw/zinc/30/57/01/569305701.db2.gz GLRCSPSLHNFYCA-ZDUSSCGKSA-N 0 0 435.889 2.450 50 30 IEEARN COC(=O)NCCC(=O)NC1=NN(C(C)=O)C2(CCN(C(=O)OC(C)(C)C)CC2)S1 ZINC000328591384 569316939 /nfs/dbraw/zinc/31/69/39/569316939.db2.gz XHBFXHCPCNTMGX-UHFFFAOYSA-N 0 0 443.526 2.487 50 30 IEEARN C#CCN(C)c1cnc(-c2noc(CN3C(=O)N[C@@]4(C[C@H](C)CC(C)(C)C4)C3=O)n2)cn1 ZINC000328595335 569317741 /nfs/dbraw/zinc/31/77/41/569317741.db2.gz RMSFAVVBUMXYBC-JLCFBVMHSA-N 0 0 437.504 2.437 50 30 IEEARN CN(CCC#N)C(=O)c1cnc2ccc(S(=O)(=O)Nc3ccccc3F)cc2c1O ZINC000020211899 569356226 /nfs/dbraw/zinc/35/62/26/569356226.db2.gz DZWHBWVJUYUWPN-UHFFFAOYSA-N 0 0 428.445 2.454 50 30 IEEARN CN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccccc1[O-])=C(O)C(=O)N2CCC[NH+](C)C ZINC000020308298 569359428 /nfs/dbraw/zinc/35/94/28/569359428.db2.gz AHRVMGWKNSYHQE-XMMPIXPASA-N 0 0 435.480 2.053 50 30 IEEARN CC(C)(C)C(=O)NCCc1ccc(S(=O)(=O)NCCNc2ncccc2C#N)s1 ZINC000095457533 569369066 /nfs/dbraw/zinc/36/90/66/569369066.db2.gz NUPRGLMPEIDMCX-UHFFFAOYSA-N 0 0 435.575 2.110 50 30 IEEARN COc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(N)=S)cc2Br)cc1 ZINC000002777360 569420959 /nfs/dbraw/zinc/42/09/59/569420959.db2.gz ZNRRJRBJXVXONR-GIJQJNRQSA-N 0 0 444.332 2.393 50 30 IEEARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=S)Nc1ccccc1C#N ZINC000003297179 569444830 /nfs/dbraw/zinc/44/48/30/569444830.db2.gz WCVZXLDBBQTROI-UHFFFAOYSA-N 0 0 444.538 2.014 50 30 IEEARN N#Cc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 ZINC000003320037 569445900 /nfs/dbraw/zinc/44/59/00/569445900.db2.gz DUILFNKVSSHZBH-UHFFFAOYSA-N 0 0 433.511 2.202 50 30 IEEARN N#Cc1cccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1 ZINC000003320170 569445944 /nfs/dbraw/zinc/44/59/44/569445944.db2.gz DFBAXRVNAKBMGZ-UHFFFAOYSA-N 0 0 433.511 2.202 50 30 IEEARN COCCn1cc(C(=O)c2ccccc2OCC(=O)N2CCCCCC2)cc(C#N)c1=O ZINC000003323968 569446071 /nfs/dbraw/zinc/44/60/71/569446071.db2.gz WNSAFBODKYUPKZ-UHFFFAOYSA-N 0 0 437.496 2.379 50 30 IEEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1nn(CC)c(=O)c2ccccc21 ZINC000003325348 569446215 /nfs/dbraw/zinc/44/62/15/569446215.db2.gz JIOQGBXGPHXPPN-UHFFFAOYSA-N 0 0 426.454 2.465 50 30 IEEARN Cc1nnc(N2CCN(C(=O)CCC(=O)N3CCc4sccc4C3)CC2)c(C#N)c1C ZINC000058200934 569450401 /nfs/dbraw/zinc/45/04/01/569450401.db2.gz MHDMAARDUVRUHF-UHFFFAOYSA-N 0 0 438.557 2.040 50 30 IEEARN CCOc1ccc(NC(=O)/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)cc1 ZINC000008951818 569489947 /nfs/dbraw/zinc/48/99/47/569489947.db2.gz ZAFOEJXSDPOZHC-PXYXSCDOSA-N 0 0 445.479 2.287 50 30 biogenic IEEARN CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)c3ncccc3C#N)CC2)cc1 ZINC000040157936 569494475 /nfs/dbraw/zinc/49/44/75/569494475.db2.gz ZIERYUIGWFNKEK-UHFFFAOYSA-N 0 0 428.514 2.416 50 30 IEEARN Cc1nn(-c2ccccc2)c(N)c1N=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009090398 569501066 /nfs/dbraw/zinc/50/10/66/569501066.db2.gz WKXPCLIFDRECAK-KNODSWFNSA-N 0 0 426.502 2.349 50 30 IEEARN COCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(F)cc1 ZINC000009209569 569511590 /nfs/dbraw/zinc/51/15/90/569511590.db2.gz CGBZVKKOZBVRBF-NHFJDJAPSA-N 0 0 431.427 2.356 50 30 IEEARN COCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1F ZINC000009222913 569512847 /nfs/dbraw/zinc/51/28/47/569512847.db2.gz LZDUONRBWLEXOT-NHFJDJAPSA-N 0 0 431.427 2.356 50 30 IEEARN N#Cc1c2c(sc1NC(=O)COC(=O)CN1C(=O)NC3(CCCC3)C1=O)CCCCC2 ZINC000009283893 569518964 /nfs/dbraw/zinc/51/89/64/569518964.db2.gz AQXVXLVVIRHAGR-UHFFFAOYSA-N 0 0 444.513 2.235 50 30 IEEARN N#CCn1c(COC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)nc2ccccc2c1=O ZINC000009316720 569522306 /nfs/dbraw/zinc/52/23/06/569522306.db2.gz NFLLHKRMMJAKOX-SFHVURJKSA-N 0 0 430.464 2.054 50 30 IEEARN CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCCOC)CC1 ZINC000009348780 569524586 /nfs/dbraw/zinc/52/45/86/569524586.db2.gz CQVZXKSFEUAJEF-QGZVFWFLSA-N 0 0 439.516 2.169 50 30 IEEARN Cc1c(C(=O)Nc2nnc(SC=C([O-])NC3=[NH+]CCS3)s2)cccc1[N+](=O)[O-] ZINC000009369133 569526717 /nfs/dbraw/zinc/52/67/17/569526717.db2.gz MHMBFOWFTJVKMN-UHFFFAOYSA-N 0 0 438.516 2.318 50 30 IEEARN COCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nnc1-c1ccncc1 ZINC000009403382 569529483 /nfs/dbraw/zinc/52/94/83/569529483.db2.gz HDMSRYCEOQETLM-UHFFFAOYSA-N 0 0 439.457 2.497 50 30 IEEARN Cc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009424275 569533053 /nfs/dbraw/zinc/53/30/53/569533053.db2.gz JDYWWHZIQCTMDY-IBGZPJMESA-N 0 0 426.425 2.490 50 30 IEEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2cccc(O)c2)cc1 ZINC000009424723 569533158 /nfs/dbraw/zinc/53/31/58/569533158.db2.gz YUZICPGMOIKDBD-FQEVSTJZSA-N 0 0 427.453 2.378 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 ZINC000009425233 569533184 /nfs/dbraw/zinc/53/31/84/569533184.db2.gz HPLGLOSRHIOYMA-GOSISDBHSA-N 0 0 430.388 2.321 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc(F)c1)c1ccc([N+](=O)[O-])cc1 ZINC000009425232 569533210 /nfs/dbraw/zinc/53/32/10/569533210.db2.gz POYTZFBGZWODEU-SFHVURJKSA-N 0 0 430.388 2.321 50 30 IEEARN COc1ccc(CN2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000009448505 569536081 /nfs/dbraw/zinc/53/60/81/569536081.db2.gz UFZNPJUDDKYVGL-CLOLTHTBSA-N 0 0 426.560 2.347 50 30 IEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@]12c1ccccc1N(C)C2=O ZINC000009557214 569546907 /nfs/dbraw/zinc/54/69/07/569546907.db2.gz PKSSLOBCJQRYBS-PWECECGKSA-N 0 0 448.475 2.365 50 30 IEEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000009580829 569548872 /nfs/dbraw/zinc/54/88/72/569548872.db2.gz YZWCKPQXDRTWHX-RIFXBLHOSA-N 0 0 430.507 2.259 50 30 IEEARN COc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@@H](C)Oc3ccc(C#N)cc3)CC2)cc1 ZINC000009676396 569559441 /nfs/dbraw/zinc/55/94/41/569559441.db2.gz SVLQMCWRZKUKCW-MRXNPFEDSA-N 0 0 443.525 2.304 50 30 IEEARN C=CCNC(=O)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O ZINC000009691301 569561012 /nfs/dbraw/zinc/56/10/12/569561012.db2.gz WONQGEYLZUMYML-UHFFFAOYSA-N 0 0 435.436 2.273 50 30 IEEARN N#Cc1ccccc1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1 ZINC000009746663 569565798 /nfs/dbraw/zinc/56/57/98/569565798.db2.gz BDFMMWBKHPCKAQ-INIZCTEOSA-N 0 0 446.554 2.308 50 30 IEEARN N#Cc1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1 ZINC000071328409 569575512 /nfs/dbraw/zinc/57/55/12/569575512.db2.gz RHNNOHZHLWKZHR-UHFFFAOYSA-N 0 0 444.407 2.302 50 30 IEEARN COc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1 ZINC000004328211 132271676 /nfs/dbraw/zinc/27/16/76/132271676.db2.gz RDKXDOSGRJTQTN-IBGZPJMESA-N 0 0 430.512 2.314 50 30 IEEARN Cc1nc(N2CCN(C(=O)C(=O)NCCc3ccccc3)CC2)c(C#N)c2c1CCCC2 ZINC000013629421 132352113 /nfs/dbraw/zinc/35/21/13/132352113.db2.gz MDIVPDUBPQASDW-UHFFFAOYSA-N 0 0 431.540 2.148 50 30 IEEARN N#CC1=C([O-])NC(N2CCN(c3ccccc3)CC2)=NC12CC[NH+](Cc1ccccc1)CC2 ZINC000016652398 132357066 /nfs/dbraw/zinc/35/70/66/132357066.db2.gz BBFOMBWDGLUODL-HSZRJFAPSA-N 0 0 442.567 2.469 50 30 IEEARN C#CCN1C(=O)[C@@]2(CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc32)c2cccc(C)c21 ZINC000095472505 518266649 /nfs/dbraw/zinc/26/66/49/518266649.db2.gz DQSGFRFMQSKXTE-QHCPKHFHSA-N 0 0 438.451 2.413 50 30 IEEARN C#CCN1c2ccc(F)cc2[C@@]2(CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc32)C1=O ZINC000095478139 518272800 /nfs/dbraw/zinc/27/28/00/518272800.db2.gz MGCCXBBLOSVWDD-JOCHJYFZSA-N 0 0 442.414 2.244 50 30 IEEARN C#CCOC[C@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OCC=C)sc2[nH]1)CC(C)C ZINC000036207341 518313926 /nfs/dbraw/zinc/31/39/26/518313926.db2.gz BLPLSZWJELRWGM-MRXNPFEDSA-N 0 0 447.557 2.105 50 30 IEEARN C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NC[C@@H](O)COC)cc3)c(=O)c2c1 ZINC000020744626 518617156 /nfs/dbraw/zinc/61/71/56/518617156.db2.gz QMJHYZZIBKAIOD-LJQANCHMSA-N 0 0 437.496 2.386 50 30 IEEARN C=C1[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000012524206 518668064 /nfs/dbraw/zinc/66/80/64/518668064.db2.gz GZZOIUXAOCRHRR-PSWAGMNNSA-N 0 0 430.552 2.486 50 30 IEEARN C=CCN(CCOc1ccc(S(=O)(=O)N(C)C)cc1)S(=O)(=O)c1cccs1 ZINC000012811967 518774266 /nfs/dbraw/zinc/77/42/66/518774266.db2.gz UPVJRRFTICPGMR-UHFFFAOYSA-N 0 0 430.573 2.254 50 30 IEEARN C=CCN(Cc1ccc(Cl)s1)C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C ZINC000009170681 518780103 /nfs/dbraw/zinc/78/01/03/518780103.db2.gz JRLNYQZGJYKFLA-UHFFFAOYSA-N 0 0 442.328 2.017 50 30 IEEARN C=CCN(Cc1cccc(OC)c1OC)C(=O)CN1C(=O)c2ccccc2S1(=O)=O ZINC000013591139 518784510 /nfs/dbraw/zinc/78/45/10/518784510.db2.gz ZCEVBVFMNPJQAI-UHFFFAOYSA-N 0 0 430.482 2.063 50 30 IEEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-] ZINC000013009435 518819203 /nfs/dbraw/zinc/81/92/03/518819203.db2.gz HEUDOKRADHVFFI-UHFFFAOYSA-N 0 0 425.488 2.226 50 30 IEEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3cccc(Br)c3)c(=O)c21 ZINC000065132967 518837084 /nfs/dbraw/zinc/83/70/84/518837084.db2.gz MARHBFGVPCXTNF-UHFFFAOYSA-N 0 0 435.303 2.269 50 30 IEEARN C=CCN1C2=C(C(=O)N(CC(=O)NCc3ccccn3)C2)[C@H](c2cccc(C)c2)NC1=O ZINC000035965586 518854418 /nfs/dbraw/zinc/85/44/18/518854418.db2.gz JCBULCFJNSVJMR-QFIPXVFZSA-N 0 0 431.496 2.055 50 30 IEEARN C=CCNC(=O)N1CCO[C@H](CN(CC(C)C)C(=O)c2cc(OC)c(OC)c(OC)c2)C1 ZINC000037611750 518905657 /nfs/dbraw/zinc/90/56/57/518905657.db2.gz RREHMGCLVYESCM-SFHVURJKSA-N 0 0 449.548 2.407 50 30 IEEARN C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H](c2nccn2C)c2ccccc2OC)c1 ZINC000012520039 518957121 /nfs/dbraw/zinc/95/71/21/518957121.db2.gz UQERWPKJDAUOLT-FQEVSTJZSA-N 0 0 440.525 2.412 50 30 IEEARN C=CCOC[C@@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)CC(C)C ZINC000036207170 518990339 /nfs/dbraw/zinc/99/03/39/518990339.db2.gz SMKLVZXDOSKTSW-HNNXBMFYSA-N 0 0 437.562 2.491 50 30 IEEARN C=CCn1c(C)nnc1SCC(=O)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 ZINC000012855344 519172470 /nfs/dbraw/zinc/17/24/70/519172470.db2.gz SGVFYEXKSSLFKB-CQSZACIVSA-N 0 0 426.589 2.142 50 30 IEEARN C=CCn1c(CN(CCOC)C(=S)NCC)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036032356 519179800 /nfs/dbraw/zinc/17/98/00/519179800.db2.gz PORJDAGSGQOUAS-UHFFFAOYSA-N 0 0 436.603 2.386 50 30 IEEARN C=CCn1c(SCC(=O)OCC)nc2cc(C(=O)NC[C@H]3CCCO3)ccc2c1=O ZINC000009474202 519228630 /nfs/dbraw/zinc/22/86/30/519228630.db2.gz PKWNVAABZVSTFI-OAHLLOKOSA-N 0 0 431.514 2.147 50 30 IEEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C#N)cc2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000012899084 519251916 /nfs/dbraw/zinc/25/19/16/519251916.db2.gz LTCYFTUXYLPOES-ZFWWWQNUSA-N 0 0 431.543 2.357 50 30 IEEARN C=CCn1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000012907155 519254711 /nfs/dbraw/zinc/25/47/11/519254711.db2.gz HJOYYGSWSGWLCV-RDJZCZTQSA-N 0 0 432.571 2.478 50 30 IEEARN C=CCn1c2ccccc2n(CC(=O)N2CCN(c3cccc(C)c3C)CC2)c(=O)c1=O ZINC000033268686 519264853 /nfs/dbraw/zinc/26/48/53/519264853.db2.gz FYTFPERJDZWYEQ-UHFFFAOYSA-N 0 0 432.524 2.315 50 30 IEEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2ccc3c(c2)OCO3)NC[C@@H]2CCCO2)cc1 ZINC000015828183 519676111 /nfs/dbraw/zinc/67/61/11/519676111.db2.gz HKRCTMRESJADQS-IBGZPJMESA-N 0 0 438.484 2.238 50 30 IEEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C ZINC000254743434 519754796 /nfs/dbraw/zinc/75/47/96/519754796.db2.gz AKUJBENLRBOFTD-HRNPSDPCSA-N 0 0 434.504 2.467 50 30 IEEARN CCOC(=O)C1=C(C)NC(=Cc2ccc(CNS(=O)(=O)c3ccc(C)cc3)o2)C1=O ZINC000095394145 520480040 /nfs/dbraw/zinc/48/00/40/520480040.db2.gz ZQHLKNPSWWRHIF-WOJGMQOQSA-N 0 0 430.482 2.417 50 30 IEEARN CCOc1cc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)ccc1O ZINC000013204778 520641900 /nfs/dbraw/zinc/64/19/00/520641900.db2.gz VLXQVCBCVOWXIY-ZMOGYAJESA-N 0 0 448.483 2.032 50 30 IEEARN CCOC(=O)c1cc(C(=O)OCC)c(NN=C2CCN(c3cccc(F)n3)CC2)[nH]c1=O ZINC000020366479 521428987 /nfs/dbraw/zinc/42/89/87/521428987.db2.gz SYCZAEFMAJUENU-UHFFFAOYSA-N 0 0 445.451 2.331 50 30 IEEARN COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OC)c1O ZINC000012659374 521941324 /nfs/dbraw/zinc/94/13/24/521941324.db2.gz FHKIUYMNFGQUOW-FPYGCLRLSA-N 0 0 433.482 2.326 50 30 IEEARN COC(=O)C(C(=O)CSc1nnnn1Cc1cccs1)=C1Nc2ccccc2N1 ZINC000029744142 522746474 /nfs/dbraw/zinc/74/64/74/522746474.db2.gz IBZFXDYKBABLIT-UHFFFAOYSA-N 0 0 428.499 2.366 50 30 IEEARN COc1cc([C@@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CCC3)ccc1OC(F)F ZINC000012566018 522935135 /nfs/dbraw/zinc/93/51/35/522935135.db2.gz RIWGMGHFONCKNW-HNNXBMFYSA-N 0 0 433.411 2.259 50 30 IEEARN COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C)CO)ccc3C2=O)c(OC)c1OC ZINC000012902641 523425332 /nfs/dbraw/zinc/42/53/32/523425332.db2.gz KYFJTUQDUHYAFF-ATDWHHCWSA-N 0 0 443.452 2.204 50 30 biogenic IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1OC ZINC000008859886 523558546 /nfs/dbraw/zinc/55/85/46/523558546.db2.gz WQYRXCVHLHYDGH-HXUWFJFHSA-N 0 0 442.468 2.207 50 30 IEEARN CN=C(Nc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000095531859 523671800 /nfs/dbraw/zinc/67/18/00/523671800.db2.gz HDOWSSNVHWCLKJ-KRWDZBQOSA-N 0 0 441.465 2.474 50 30 IEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1 ZINC000004788258 523970788 /nfs/dbraw/zinc/97/07/88/523970788.db2.gz ZMAOUEHDBVEGOX-CFSSXQINSA-N 0 0 443.496 2.498 50 30 IEEARN COc1ccc(CN2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000009450751 524018045 /nfs/dbraw/zinc/01/80/45/524018045.db2.gz RMAZZUUXNXXLIX-GLMREEGCSA-N 0 0 426.560 2.347 50 30 IEEARN C[C@@H](C(=O)N(CCC#N)c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000014043133 524090290 /nfs/dbraw/zinc/09/02/90/524090290.db2.gz YUHGPAHCQUTLTJ-FQEVSTJZSA-N 0 0 440.569 2.469 50 30 IEEARN Cc1cccc(CCNC(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1 ZINC000009860545 524355530 /nfs/dbraw/zinc/35/55/30/524355530.db2.gz ZEYZMLCTOSPPRN-WOJBJXKFSA-N 0 0 443.594 2.386 50 30 IEEARN Cc1cc(CN2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3C[C@@H]3CCCO3)CC2)no1 ZINC000022789794 524693311 /nfs/dbraw/zinc/69/33/11/524693311.db2.gz KKEPJNYXPZBUAN-FQEVSTJZSA-N 0 0 440.548 2.208 50 30 IEEARN C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O ZINC000022297349 525318742 /nfs/dbraw/zinc/31/87/42/525318742.db2.gz ZRGPILZYBYIJQM-HXUWFJFHSA-N 0 0 426.816 2.346 50 30 IEEARN C[C@@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3sc4c(c3C#N)CCC4)CC2)C1 ZINC000022789812 525375157 /nfs/dbraw/zinc/37/51/57/525375157.db2.gz APAHUNSJKFSESO-CALCHBBNSA-N 0 0 443.617 2.169 50 30 IEEARN COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)c(OC)c1 ZINC000102882095 525383195 /nfs/dbraw/zinc/38/31/95/525383195.db2.gz HFXPEODAEOJKGG-GHNGSUTGSA-N 0 0 428.397 2.026 50 30 IEEARN Cc1ccc(OCCNC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(C)c1 ZINC000012897695 525420337 /nfs/dbraw/zinc/42/03/37/525420337.db2.gz SGGFNWVGSHXRFS-UHFFFAOYSA-N 0 0 442.541 2.270 50 30 IEEARN Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc1 ZINC000012687406 525494003 /nfs/dbraw/zinc/49/40/03/525494003.db2.gz NJSOFTSRFUIZTB-UHFFFAOYSA-N 0 0 447.488 2.245 50 30 IEEARN C[C@@H](OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)Nc1ccc(F)cc1F ZINC000021620636 525894147 /nfs/dbraw/zinc/89/41/47/525894147.db2.gz MZUKAVBTKAIWNP-GFCCVEGCSA-N 0 0 437.424 2.341 50 30 IEEARN Cc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009470150 525985115 /nfs/dbraw/zinc/98/51/15/525985115.db2.gz ZRLMIGZJDHBLQW-IBGZPJMESA-N 0 0 426.425 2.490 50 30 IEEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCC[C@H](S(=O)(=O)NC2CCCC2)C1 ZINC000096005374 526275006 /nfs/dbraw/zinc/27/50/06/526275006.db2.gz HJNGYOJXAFFKMT-IBGZPJMESA-N 0 0 435.594 2.199 50 30 IEEARN N#C[C@@H](c1ccc(Br)cc1)N1CCN(c2ncc([N+](=O)[O-])cc2C(N)=O)CC1 ZINC000095468666 526497083 /nfs/dbraw/zinc/49/70/83/526497083.db2.gz VRMDVCJMQBSBDW-INIZCTEOSA-N 0 0 445.277 2.238 50 30 IEEARN N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(C(=O)CN3CCOCC3)CC1)CCC2 ZINC000020589966 526530428 /nfs/dbraw/zinc/53/04/28/526530428.db2.gz IXZJAQAGFWSUTJ-UHFFFAOYSA-N 0 0 431.540 2.090 50 30 IEEARN N#Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c(F)c1 ZINC000012860579 526591943 /nfs/dbraw/zinc/59/19/43/526591943.db2.gz FATAYFVLLZBNER-UHFFFAOYSA-N 0 0 439.447 2.405 50 30 IEEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)s1 ZINC000013067935 526689902 /nfs/dbraw/zinc/68/99/02/526689902.db2.gz KZLCOIDYCYXCOF-KRWDZBQOSA-N 0 0 428.514 2.065 50 30 IEEARN N#Cc1cccc(NC(=O)Cn2nc3c(N4CCSCC4)nc4ccccc4n3c2=O)c1 ZINC000035425793 526718260 /nfs/dbraw/zinc/71/82/60/526718260.db2.gz DUSDGCLMJJECMC-UHFFFAOYSA-N 0 0 445.508 2.108 50 30 IEEARN O=C(N[C@@H](COCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1 ZINC000043511557 526863164 /nfs/dbraw/zinc/86/31/64/526863164.db2.gz FENPPJIIQWZISH-SFHVURJKSA-N 0 0 426.425 2.105 50 30 IEEARN Cn1c(NCc2ccccc2-c2ccc(CN3CCCC3=O)cc2)c(C#N)c(=O)n(C)c1=O ZINC000022844599 527074953 /nfs/dbraw/zinc/07/49/53/527074953.db2.gz ZHDVQWPNACHOMR-UHFFFAOYSA-N 0 0 443.507 2.357 50 30 IEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1 ZINC000013718598 527605792 /nfs/dbraw/zinc/60/57/92/527605792.db2.gz NLUQICGPXCWECC-LJQANCHMSA-N 0 0 444.557 2.399 50 30 IEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F ZINC000013718583 527606979 /nfs/dbraw/zinc/60/69/79/527606979.db2.gz CXMFWXVICQVHQD-FQEVSTJZSA-N 0 0 442.491 2.087 50 30 IEEARN CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2C[C@@H](C)O[C@@H](C)C2)SC1=S ZINC000012938817 535426063 /nfs/dbraw/zinc/42/60/63/535426063.db2.gz UFLBLSHMDVNUDM-DWGRIRGQSA-N 0 0 432.571 2.400 50 30 IEEARN COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1 ZINC000012987078 536849418 /nfs/dbraw/zinc/84/94/18/536849418.db2.gz KLIBNEVFQBYWFW-UHFFFAOYSA-N 0 0 446.511 2.081 50 30 IEEARN COc1ccc(OC)c([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)c1 ZINC000000869115 555574722 /nfs/dbraw/zinc/57/47/22/555574722.db2.gz STGFOUNZYYYNOY-KRWDZBQOSA-N 0 0 431.448 2.266 50 30 biogenic IEEARN COCCNC(=O)c1c(N)n(/N=C/c2ccc(OC)c(OC)c2)c2nc3ccccc3nc21 ZINC000002257932 555763129 /nfs/dbraw/zinc/76/31/29/555763129.db2.gz RRUKQPBGKSZXRN-LGJNPRDNSA-N 0 0 448.483 2.442 50 30 IEEARN CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000004212130 555976336 /nfs/dbraw/zinc/97/63/36/555976336.db2.gz AKUJBENLRBOFTD-QZIXMDIESA-N 0 0 434.504 2.467 50 30 in-man IEEARN CCCn1c(N=NCc2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C ZINC000005919359 556069223 /nfs/dbraw/zinc/06/92/23/556069223.db2.gz HRXNNLUJHOOCDR-DJKKODMXSA-N 0 0 435.282 2.050 50 30 IEEARN Cc1oc(S(=O)(=O)N2CCOCC2)cc1C(=O)ONC(=N)c1ccc(C(C)(C)C)cc1 ZINC000006156819 556078590 /nfs/dbraw/zinc/07/85/90/556078590.db2.gz REYYBXZOERNTCU-UHFFFAOYSA-N 0 0 449.529 2.384 50 30 IEEARN COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4cccnc4)c(=O)n32)c(OC)c1 ZINC000006243255 556081887 /nfs/dbraw/zinc/08/18/87/556081887.db2.gz DUWLIVFXTYBKIX-BYHQVZLYSA-N 0 0 435.505 2.236 50 30 IEEARN Cn1c2nc(N=NCc3ccccc3O)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000006444906 556088009 /nfs/dbraw/zinc/08/80/09/556088009.db2.gz MAZDZNVQLBTSHP-FOKLQQMPSA-N 0 0 438.875 2.287 50 30 IEEARN Cc1ccc(S(=O)(=O)N(C)CC(=O)ONC(=N)c2ccc(Br)cc2)cc1 ZINC000006812471 556104719 /nfs/dbraw/zinc/10/47/19/556104719.db2.gz BFSKVDPKCJULNW-UHFFFAOYSA-N 0 0 440.319 2.242 50 30 IEEARN CC(C)(C)NC(=O)CCN(/N=C/c1cccc(O)c1O)C1=NS(=O)(=O)c2ccccc21 ZINC000008663639 556197615 /nfs/dbraw/zinc/19/76/15/556197615.db2.gz NRTBRHJSTFJEJC-LPYMAVHISA-N 0 0 444.513 2.188 50 30 IEEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(O)cc2)cc1 ZINC000009458162 556292834 /nfs/dbraw/zinc/29/28/34/556292834.db2.gz FFOZVNUDXGMVRK-FQEVSTJZSA-N 0 0 427.453 2.378 50 30 IEEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)c1ccc2c(c1)OCO2 ZINC000013730490 556295433 /nfs/dbraw/zinc/29/54/33/556295433.db2.gz FJPKCEIJFJMZNH-ARAAEYRJSA-N 0 0 444.534 2.369 50 30 IEEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)c1ccc2c(c1)OCO2 ZINC000013730484 556295487 /nfs/dbraw/zinc/29/54/87/556295487.db2.gz FJPKCEIJFJMZNH-ODKNCQNMSA-N 0 0 444.534 2.369 50 30 IEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000013799646 556310104 /nfs/dbraw/zinc/31/01/04/556310104.db2.gz QVWDCAASZBOMNC-IBGZPJMESA-N 0 0 441.440 2.488 50 30 IEEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000032760493 556320530 /nfs/dbraw/zinc/32/05/30/556320530.db2.gz QQRVDLLIDGHAAD-UHFFFAOYSA-N 0 0 437.500 2.060 50 30 IEEARN N#Cc1ccsc1NC(=O)CCN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000032652440 556413502 /nfs/dbraw/zinc/41/35/02/556413502.db2.gz GWBVYAUYQNXRNU-UHFFFAOYSA-N 0 0 440.497 2.233 50 30 IEEARN C=CCN1C(=O)c2ccc(C(=O)NCc3nnc4ccc(C(F)(F)F)cn43)cc2C1=O ZINC000032843012 556428236 /nfs/dbraw/zinc/42/82/36/556428236.db2.gz KISBOJYSDKBIDU-UHFFFAOYSA-N 0 0 429.358 2.460 50 30 IEEARN Cc1c(NC(=O)CSCC(=O)NCC#Cc2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000032899012 556517937 /nfs/dbraw/zinc/51/79/37/556517937.db2.gz VTGLDTSXYUZZNO-UHFFFAOYSA-N 0 0 448.548 2.324 50 30 IEEARN CN(C)c1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000015890547 556561635 /nfs/dbraw/zinc/56/16/35/556561635.db2.gz DLSFOPHBFKHDCH-ZPTLURPKSA-N 0 0 445.566 2.433 50 30 IEEARN CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000034850699 556583896 /nfs/dbraw/zinc/58/38/96/556583896.db2.gz PPQOOYHXJPXIIR-SFHVURJKSA-N 0 0 432.502 2.143 50 30 IEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1 ZINC000013728369 556721194 /nfs/dbraw/zinc/72/11/94/556721194.db2.gz VJKCBAAEOVQXSK-NRFANRHFSA-N 0 0 438.528 2.338 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc2c(c1)OCO2)c1ccccc1 ZINC000019368566 556746610 /nfs/dbraw/zinc/74/66/10/556746610.db2.gz QLFDSRWNXKEOAX-NRFANRHFSA-N 0 0 436.464 2.326 50 30 IEEARN CCN(CC)c1ccc(N2/C(=N/C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000005268884 556760852 /nfs/dbraw/zinc/76/08/52/556760852.db2.gz FJYIXYFSMHGQTP-GPASRXLFSA-N 0 0 425.576 2.089 50 30 IEEARN COc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O ZINC000020028859 556967843 /nfs/dbraw/zinc/96/78/43/556967843.db2.gz WSZNBFUYUJICLM-JOCHJYFZSA-N 0 0 440.496 2.447 50 30 IEEARN C[C@H]1CCc2ccccc2N1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000023054942 556988352 /nfs/dbraw/zinc/98/83/52/556988352.db2.gz YGXCBKRQNYUJIT-SFHVURJKSA-N 0 0 438.553 2.232 50 30 IEEARN N#Cc1cccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccccc3)C4)CC2)c1 ZINC000097112663 556989501 /nfs/dbraw/zinc/98/95/01/556989501.db2.gz MVPZCHMQBZCBQN-NRFANRHFSA-N 0 0 442.479 2.019 50 30 IEEARN COC(=O)c1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(F)c2)cc1 ZINC000046134782 557041327 /nfs/dbraw/zinc/04/13/27/557041327.db2.gz WDNHFHDYEKKWHU-UHFFFAOYSA-N 0 0 428.464 2.142 50 30 IEEARN COc1cc(OC)cc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(F)c2)c1 ZINC000046134786 557041594 /nfs/dbraw/zinc/04/15/94/557041594.db2.gz XEMYMYNMSXKAJG-UHFFFAOYSA-N 0 0 430.480 2.373 50 30 IEEARN COc1cc(NC(=NC(=O)c2ccc(F)cc2)NCCN2CCOCC2)cc(OC)c1 ZINC000046135006 557041649 /nfs/dbraw/zinc/04/16/49/557041649.db2.gz ZLZTYAVYLPJKFY-UHFFFAOYSA-N 0 0 430.480 2.373 50 30 IEEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCCN1CCOCC1 ZINC000046134921 557041653 /nfs/dbraw/zinc/04/16/53/557041653.db2.gz XVPOTMGCCHDLLE-UHFFFAOYSA-N 0 0 440.500 2.262 50 30 IEEARN CC(=O)Nc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(F)c2)c1 ZINC000046134790 557041697 /nfs/dbraw/zinc/04/16/97/557041697.db2.gz PARJLYJHEXSSSY-UHFFFAOYSA-N 0 0 427.480 2.314 50 30 IEEARN O=C(N=C(NCCN1CCOCC1)Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1 ZINC000046135055 557042043 /nfs/dbraw/zinc/04/20/43/557042043.db2.gz TYROOGURHNEQMT-UHFFFAOYSA-N 0 0 428.464 2.127 50 30 IEEARN CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)Nc4cccc(C#N)c4)cc32)no1 ZINC000046145586 557043947 /nfs/dbraw/zinc/04/39/47/557043947.db2.gz OMERHZPEZLITDM-UHFFFAOYSA-N 0 0 439.453 2.230 50 30 IEEARN COc1ccc(/C=C/C(=O)N[C@H](C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)C(C)C)cc1 ZINC000006778772 557129413 /nfs/dbraw/zinc/12/94/13/557129413.db2.gz CIBCZTRDGKBJCF-ZTRCYEFESA-N 0 0 427.501 2.201 50 30 IEEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 ZINC000011467787 557151809 /nfs/dbraw/zinc/15/18/09/557151809.db2.gz ARVPISCTQUSXPP-LJQANCHMSA-N 0 0 441.937 2.336 50 30 IEEARN C#CCn1c2ccc(OC)cc2sc1=NC(=O)CSCC(=O)Nc1cc(C)on1 ZINC000100825374 557189493 /nfs/dbraw/zinc/18/94/93/557189493.db2.gz QPTSNPRSYUNLPL-VZCXRCSSSA-N 0 0 430.511 2.440 50 30 IEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cc(=O)c2ccccc2o1 ZINC000100874724 557197067 /nfs/dbraw/zinc/19/70/67/557197067.db2.gz MBZOUDPKARUMRK-XDOYNYLZSA-N 0 0 441.490 2.384 50 30 IEEARN COc1cc(Br)cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)c1O ZINC000098087034 557233685 /nfs/dbraw/zinc/23/36/85/557233685.db2.gz GJQXIZDYQWOCKF-ZBKNUEDVSA-N 0 0 426.246 2.375 50 30 IEEARN N/C(=N/O)c1ccc(N(Cc2ccccc2/C(N)=N\O)Cc2ccccc2/C(N)=N/O)cc1 ZINC000100032013 557237863 /nfs/dbraw/zinc/23/78/63/557237863.db2.gz NZUMNESPIRKGDF-UHFFFAOYSA-N 0 0 447.499 2.177 50 30 IEEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(N[C@H]2CSC[C@H]2O)C[C@H]1C ZINC000604404368 557247217 /nfs/dbraw/zinc/24/72/17/557247217.db2.gz FPYUQGZUQAFNTJ-OALYRESLSA-N 0 0 439.917 2.230 50 30 biogenic IEEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(N[C@H]2CSC[C@@H]2O)C[C@H]1C ZINC000604404370 557247238 /nfs/dbraw/zinc/24/72/38/557247238.db2.gz FPYUQGZUQAFNTJ-ZOYHLSSQSA-N 0 0 439.917 2.230 50 30 biogenic IEEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1 ZINC000101288094 557268331 /nfs/dbraw/zinc/26/83/31/557268331.db2.gz COJZTGBEKIEWQX-MOBKVPTQSA-N 0 0 449.507 2.400 50 30 IEEARN CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)NCCCS(C)(=O)=O ZINC000101433431 557285475 /nfs/dbraw/zinc/28/54/75/557285475.db2.gz UKQXJSYPZNFIAS-GOSISDBHSA-N 0 0 447.642 2.209 50 30 IEEARN C[C@H](OC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O)C(=O)N(CCC#N)c1ccccc1 ZINC000014076190 557299077 /nfs/dbraw/zinc/29/90/77/557299077.db2.gz HRLANAQNEKYNDO-QQMNAOGKSA-N 0 0 440.500 2.366 50 30 IEEARN C[C@H](OC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O)C(=O)N(CCC#N)c1ccccc1 ZINC000014076185 557299095 /nfs/dbraw/zinc/29/90/95/557299095.db2.gz HRLANAQNEKYNDO-HKARXFIJSA-N 0 0 440.500 2.366 50 30 IEEARN C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O ZINC000014158204 557312361 /nfs/dbraw/zinc/31/23/61/557312361.db2.gz CMFGSIFUCCDPKS-QHCPKHFHSA-N 0 0 431.452 2.091 50 30 IEEARN C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O ZINC000014186376 557313699 /nfs/dbraw/zinc/31/36/99/557313699.db2.gz DDQQHTXAMRTSQT-FQEVSTJZSA-N 0 0 426.454 2.187 50 30 IEEARN C=CCn1c2ccccc2n(Cc2ccc(C(=O)N3CCN(CC)CC3)cc2)c(=O)c1=O ZINC000033272760 557328883 /nfs/dbraw/zinc/32/88/83/557328883.db2.gz TYZXGSOSJYKVJH-UHFFFAOYSA-N 0 0 432.524 2.175 50 30 IEEARN N#Cc1ccc(OCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c(Cl)c1 ZINC000014253487 557329315 /nfs/dbraw/zinc/32/93/15/557329315.db2.gz JMLPWIBLKICHKN-HXUWFJFHSA-N 0 0 441.871 2.101 50 30 IEEARN COc1ccccc1[C@H]1C(C(=O)c2ccncc2)=C(O)C(=O)N1CCCN1CCOCC1 ZINC000102543776 557348736 /nfs/dbraw/zinc/34/87/36/557348736.db2.gz VEYXOCNRPUAVSS-MRJHHRETSA-N 0 0 437.496 2.234 50 30 IEEARN COCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1c(F)cccc1F ZINC000011690827 557369779 /nfs/dbraw/zinc/36/97/79/557369779.db2.gz YPSOFSGNFZHKKP-VFCFBJKWSA-N 0 0 449.417 2.495 50 30 IEEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 ZINC000102716252 557374980 /nfs/dbraw/zinc/37/49/80/557374980.db2.gz IAKXZFLSAKKFCH-STWLBSENSA-N 0 0 444.534 2.302 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1 ZINC000102736879 557375236 /nfs/dbraw/zinc/37/52/36/557375236.db2.gz IGWLEASAOQDZQB-SELCWUDQSA-N 0 0 430.530 2.232 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Cl)c1 ZINC000102739835 557380579 /nfs/dbraw/zinc/38/05/79/557380579.db2.gz WVNJQHOFJVFLTN-LFVOPCPISA-N 0 0 444.919 2.434 50 30 IEEARN COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)cc1OC ZINC000100302930 557398957 /nfs/dbraw/zinc/39/89/57/557398957.db2.gz CPGGYKLXJDZCLC-SELCWUDQSA-N 0 0 428.397 2.026 50 30 IEEARN COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)cc1OC ZINC000100302927 557399007 /nfs/dbraw/zinc/39/90/07/557399007.db2.gz CPGGYKLXJDZCLC-GHNGSUTGSA-N 0 0 428.397 2.026 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc(F)c1)c1ccc([N+](=O)[O-])cc1 ZINC000102891916 557405781 /nfs/dbraw/zinc/40/57/81/557405781.db2.gz RHDCMFAMVLFTLG-SELCWUDQSA-N 0 0 430.388 2.165 50 30 IEEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCCN1CCOCC1 ZINC000012421083 557837734 /nfs/dbraw/zinc/83/77/34/557837734.db2.gz DPLBHUIUVUUKEI-UHFFFAOYSA-N 0 0 445.545 2.132 50 30 IEEARN N#Cc1cccc(Cn2cnc3c2c(=O)n(C[C@@H]2CCCO2)c(=O)n3-c2ccccc2)c1 ZINC000034694351 557848775 /nfs/dbraw/zinc/84/87/75/557848775.db2.gz CWJKRXIXZGHECH-FQEVSTJZSA-N 0 0 427.464 2.448 50 30 IEEARN C=CCN1c2ccccc2[C@]2(C1=O)c1c(c3ccccc3oc1=O)OC(N)=C2C(=O)OC ZINC000001321273 562921198 /nfs/dbraw/zinc/92/11/98/562921198.db2.gz VYRDCPWUEHZBAN-DEOSSOPVSA-N 0 0 430.416 2.347 50 30 biogenic IEEARN CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NCCCO)cc1 ZINC000002644256 562929158 /nfs/dbraw/zinc/92/91/58/562929158.db2.gz NNAYASCVTJLOSH-LJQANCHMSA-N 0 0 439.497 2.421 50 30 IEEARN Cc1ccc(CCNC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 ZINC000002686700 562929806 /nfs/dbraw/zinc/92/98/06/562929806.db2.gz IAKYVUNJEWPGIC-MOPGFXCFSA-N 0 0 429.567 2.457 50 30 IEEARN O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCc2ccccc2C1 ZINC000006529765 562947021 /nfs/dbraw/zinc/94/70/21/562947021.db2.gz JWZOHFRLBBVYHC-RBUKOAKNSA-N 0 0 427.551 2.375 50 30 IEEARN COc1cccc(N2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000008974773 562966415 /nfs/dbraw/zinc/96/64/15/562966415.db2.gz UJLKFFCRCPIVFG-MYLWSRITSA-N 0 0 432.523 2.376 50 30 IEEARN COc1ccccc1N1/C(=N/C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000009451050 562971396 /nfs/dbraw/zinc/97/13/96/562971396.db2.gz UPFYHTYAMDTRLR-MGVNEBLISA-N 0 0 432.523 2.376 50 30 IEEARN Cc1ccc(CCNC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 ZINC000009529856 562972960 /nfs/dbraw/zinc/97/29/60/562972960.db2.gz IAKYVUNJEWPGIC-OALUTQOASA-N 0 0 429.567 2.457 50 30 IEEARN COc1cc(NC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc(OC)c1 ZINC000009530008 562972963 /nfs/dbraw/zinc/97/29/63/562972963.db2.gz BBSIOWPKQSSQSS-MSOLQXFVSA-N 0 0 447.538 2.446 50 30 IEEARN COc1ccc(Cl)cc1N1/C(=N/C(=O)[C@@H]2CCCO2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000009580306 562973532 /nfs/dbraw/zinc/97/35/32/562973532.db2.gz KTIFXPMXSGDWAX-GYHHZVRZSA-N 0 0 430.935 2.129 50 30 IEEARN COc1cccc(CNC(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1 ZINC000009860522 562977559 /nfs/dbraw/zinc/97/75/59/562977559.db2.gz LOWKAVJRZRGKMC-OALUTQOASA-N 0 0 445.566 2.044 50 30 IEEARN COc1cccc(CNC(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1 ZINC000009860521 562977585 /nfs/dbraw/zinc/97/75/85/562977585.db2.gz LOWKAVJRZRGKMC-MOPGFXCFSA-N 0 0 445.566 2.044 50 30 IEEARN CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(c3nc(C)cc(C)c3C#N)CC2)cc1 ZINC000020405367 563024757 /nfs/dbraw/zinc/02/47/57/563024757.db2.gz JLXRFUWBZVVZAJ-UHFFFAOYSA-N 0 0 427.530 2.430 50 30 IEEARN CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1 ZINC000257345475 568730890 /nfs/dbraw/zinc/73/08/90/568730890.db2.gz POPFMWWJOGLOIF-UZDQSNPGSA-N 0 0 436.520 2.499 50 30 IEEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C ZINC000257356900 568731539 /nfs/dbraw/zinc/73/15/39/568731539.db2.gz KYVZRGYRHWSJFB-CFHGDVSKSA-N 0 0 434.504 2.467 50 30 IEEARN Cc1ccc(S(=O)(=O)OCC[C@H]2CN(C(=O)OC(C)(C)C)CCS2(=O)=O)cc1 ZINC000263623808 568737433 /nfs/dbraw/zinc/73/74/33/568737433.db2.gz KWQFKZMKTBPUSQ-INIZCTEOSA-N 0 0 433.548 2.125 50 30 IEEARN COc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-] ZINC000003558845 568750672 /nfs/dbraw/zinc/75/06/72/568750672.db2.gz PONRRUWBGFYSJL-UHFFFAOYSA-N 0 0 441.396 2.478 50 30 IEEARN C=CCn1c(C)cc(C(=O)CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1C ZINC000015406028 568761946 /nfs/dbraw/zinc/76/19/46/568761946.db2.gz BUQDGKOIOBVJHB-UHFFFAOYSA-N 0 0 446.529 2.388 50 30 IEEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)OC(C)C)=C(C)OC(N)=C2C(=O)OCC ZINC000001302485 568779038 /nfs/dbraw/zinc/77/90/38/568779038.db2.gz NZXSIDGBLBYRFR-QHCPKHFHSA-N 0 0 426.469 2.446 50 30 IEEARN C=CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(C)CC2)SC1=S ZINC000001464557 568833862 /nfs/dbraw/zinc/83/38/62/568833862.db2.gz NIJNVBDCJXZAMS-SSZFMOIBSA-N 0 0 441.582 2.142 50 30 IEEARN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1 ZINC000026080187 568862661 /nfs/dbraw/zinc/86/26/61/568862661.db2.gz NKJIDKJMLIBNCM-SFHVURJKSA-N 0 0 425.510 2.089 50 30 IEEARN NC(N)=NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1 ZINC000001893520 568917789 /nfs/dbraw/zinc/91/77/89/568917789.db2.gz GKUMMAXHBYNJRT-UHFFFAOYSA-N 0 0 442.522 2.021 50 30 IEEARN C[C@]1(C2CC2)NC(=O)N(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)C1=O ZINC000016694647 568938063 /nfs/dbraw/zinc/93/80/63/568938063.db2.gz ZLOYCZBFXYTSHF-LJQANCHMSA-N 0 0 442.526 2.361 50 30 IEEARN COCCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@@H]12 ZINC000169681808 568992504 /nfs/dbraw/zinc/99/25/04/568992504.db2.gz JYTRELRCKFLHPT-OFNKIYASSA-N 0 0 449.511 2.487 50 30 IEEARN N#Cc1ccc(N2CCN(C(=O)CCNC(=O)c3ccc(Br)cc3)CC2)cn1 ZINC000170618624 569147117 /nfs/dbraw/zinc/14/71/17/569147117.db2.gz BMOAOSCIFGWUQX-UHFFFAOYSA-N 0 0 442.317 2.184 50 30 IEEARN C#CCN(C)c1cnc(-c2noc(CN3C(=O)N[C@]4(C[C@H](C)CC(C)(C)C4)C3=O)n2)cn1 ZINC000328595336 569317711 /nfs/dbraw/zinc/31/77/11/569317711.db2.gz RMSFAVVBUMXYBC-PEBXRYMYSA-N 0 0 437.504 2.437 50 30 IEEARN CN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccccc1[O-])=C(O)C(=O)N2CCC[NH+](C)C ZINC000020308296 569359468 /nfs/dbraw/zinc/35/94/68/569359468.db2.gz AHRVMGWKNSYHQE-DEOSSOPVSA-N 0 0 435.480 2.053 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c([O-])c1 ZINC000020309631 569359716 /nfs/dbraw/zinc/35/97/16/569359716.db2.gz BBRYTCVRUOWBCK-LJQANCHMSA-N 0 0 441.440 2.449 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c([O-])c1 ZINC000020309636 569359798 /nfs/dbraw/zinc/35/97/98/569359798.db2.gz VJIQMIYJLYSTED-LJQANCHMSA-N 0 0 441.440 2.449 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c([O-])c1 ZINC000020309634 569359813 /nfs/dbraw/zinc/35/98/13/569359813.db2.gz BBRYTCVRUOWBCK-IBGZPJMESA-N 0 0 441.440 2.449 50 30 IEEARN CC(C)Cn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000254451244 569365238 /nfs/dbraw/zinc/36/52/38/569365238.db2.gz SAJFQDYVBRNKBJ-UHFFFAOYSA-N 0 0 433.310 2.298 50 30 IEEARN CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cc(F)ccc3C#N)CC2)cc1 ZINC000095413118 569365285 /nfs/dbraw/zinc/36/52/85/569365285.db2.gz XGERIRZOADMGEH-UHFFFAOYSA-N 0 0 431.489 2.381 50 30 IEEARN C=CCn1c2ncccc2nc(N2CCC(NC(=O)NCc3cccc(OC)c3)CC2)c1=O ZINC000096333383 569396521 /nfs/dbraw/zinc/39/65/21/569396521.db2.gz CMTOYPLQQCEXSD-UHFFFAOYSA-N 0 0 448.527 2.454 50 30 IEEARN Cc1nnc(N2CCN(c3nn4c(nc(-c5ccccc5)cc4=O)s3)CC2)c(C#N)c1C ZINC000058178797 569449617 /nfs/dbraw/zinc/44/96/17/569449617.db2.gz ZARXPMMFWDHISJ-UHFFFAOYSA-N 0 0 444.524 2.423 50 30 IEEARN N#CCSc1ccccc1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 ZINC000003448776 569451521 /nfs/dbraw/zinc/45/15/21/569451521.db2.gz ABZNOHQKWNHTSD-UHFFFAOYSA-N 0 0 439.902 2.399 50 30 IEEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)c1ccc(Cn2cncn2)cc1 ZINC000031118451 569453727 /nfs/dbraw/zinc/45/37/27/569453727.db2.gz HMJCSUGTGKZPJP-UHFFFAOYSA-N 0 0 444.474 2.468 50 30 IEEARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)N(CCC#N)c2ccc(F)cc2)C1=O ZINC000031633105 569456930 /nfs/dbraw/zinc/45/69/30/569456930.db2.gz CPCJRZKCKPULIE-NRFANRHFSA-N 0 0 439.403 2.448 50 30 IEEARN C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C1=O ZINC000008751201 569473387 /nfs/dbraw/zinc/47/33/87/569473387.db2.gz FOXGAURFEBLENV-QHCPKHFHSA-N 0 0 434.452 2.320 50 30 IEEARN COc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1 ZINC000008871158 569480724 /nfs/dbraw/zinc/48/07/24/569480724.db2.gz RZJIJURKLMHKKZ-HXUWFJFHSA-N 0 0 437.525 2.429 50 30 IEEARN N#Cc1ccccc1OCC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000008988650 569494927 /nfs/dbraw/zinc/49/49/27/569494927.db2.gz PFQKHJONCRUCTR-UHFFFAOYSA-N 0 0 426.432 2.464 50 30 IEEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000008996999 569495880 /nfs/dbraw/zinc/49/58/80/569495880.db2.gz OUJQAAQCMDNVCP-YDJIHCHBSA-N 0 0 442.468 2.051 50 30 IEEARN C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000009012315 569496572 /nfs/dbraw/zinc/49/65/72/569496572.db2.gz KIQPNKOJBQMEPX-CYBMUJFWSA-N 0 0 435.889 2.450 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1C ZINC000009019045 569496826 /nfs/dbraw/zinc/49/68/26/569496826.db2.gz CXTFKSUGWUDGBP-OAQYLSRUSA-N 0 0 437.496 2.309 50 30 IEEARN COc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000009042838 569497749 /nfs/dbraw/zinc/49/77/49/569497749.db2.gz VBDXNKGGGIZOCC-JBCNATCCSA-N 0 0 437.496 2.234 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000009176713 569509736 /nfs/dbraw/zinc/50/97/36/569509736.db2.gz VBTRECJNTOSBTP-WOOAAIBNSA-N 0 0 427.888 2.489 50 30 IEEARN COCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccnc1 ZINC000009222257 569512693 /nfs/dbraw/zinc/51/26/93/569512693.db2.gz UPSIDXWAZRQSSV-NHFJDJAPSA-N 0 0 428.452 2.002 50 30 IEEARN CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccnc1 ZINC000009222343 569512709 /nfs/dbraw/zinc/51/27/09/569512709.db2.gz ZKLVVCCTCLUYDA-SGWCAAJKSA-N 0 0 442.479 2.392 50 30 IEEARN CCOc1cc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)ccc1O ZINC000009282524 569518659 /nfs/dbraw/zinc/51/86/59/569518659.db2.gz HGEHKYAFSSIXOX-FSJBWODESA-N 0 0 434.456 2.022 50 30 IEEARN COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc3c(c2)OCO3)cc1 ZINC000009409583 569531058 /nfs/dbraw/zinc/53/10/58/569531058.db2.gz PXFVBHGQEHITAO-BSJFBBQISA-N 0 0 446.506 2.339 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc(F)c1)c1ccc([N+](=O)[O-])cc1 ZINC000009425231 569533218 /nfs/dbraw/zinc/53/32/18/569533218.db2.gz POYTZFBGZWODEU-GOSISDBHSA-N 0 0 430.388 2.321 50 30 IEEARN N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1 ZINC000009427824 569533456 /nfs/dbraw/zinc/53/34/56/569533456.db2.gz GHOONZZHYLTRQF-UHFFFAOYSA-N 0 0 440.441 2.400 50 30 IEEARN C=CCOc1ccccc1/C=c1\sc2nc(=O)c(Cc3ccc(OC)cc3)nn2c1=O ZINC000009462090 569537236 /nfs/dbraw/zinc/53/72/36/569537236.db2.gz NGOODEGGXASQEI-ZHZULCJRSA-N 0 0 433.489 2.223 50 30 IEEARN COc1ccc(CN=Nc2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C)cc1 ZINC000009471084 569538906 /nfs/dbraw/zinc/53/89/06/569538906.db2.gz ILKLWEBJEUZIGW-WYMPLXKRSA-N 0 0 436.447 2.076 50 30 IEEARN COc1ccccc1[C@@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)=C(O)C(=O)N1CCOCCO ZINC000009470961 569538913 /nfs/dbraw/zinc/53/89/13/569538913.db2.gz NQVWTWNZPLSCDW-LJQANCHMSA-N 0 0 442.424 2.191 50 30 IEEARN CSCC[C@@H](C(=O)OCC(=O)Nc1cccc(C#N)c1)N1C(=O)c2ccccc2C1=O ZINC000009540240 569545798 /nfs/dbraw/zinc/54/57/98/569545798.db2.gz WAEDPRVCOYLWBO-SFHVURJKSA-N 0 0 437.477 2.458 50 30 IEEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@]23c2ccccc2N(C)C3=O)cc1 ZINC000009556810 569546845 /nfs/dbraw/zinc/54/68/45/569546845.db2.gz CHLQWIMXDFTCOS-XMMPIXPASA-N 0 0 436.464 2.441 50 30 IEEARN COc1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000009580595 569548823 /nfs/dbraw/zinc/54/88/23/569548823.db2.gz DSHDCRRFFWBCGC-GYHHZVRZSA-N 0 0 430.935 2.129 50 30 IEEARN Cc1oc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(C#N)c1C ZINC000009995560 569577038 /nfs/dbraw/zinc/57/70/38/569577038.db2.gz HTRYBKBLKYEJNI-UHFFFAOYSA-N 0 0 430.530 2.412 50 30 IEEARN Cc1nc(N2CCN(C(=O)C(=O)NCc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000013552808 132349663 /nfs/dbraw/zinc/34/96/63/132349663.db2.gz KLNOLBPKZZJMNE-UHFFFAOYSA-N 0 0 447.539 2.078 50 30 IEEARN C#CCNS(=O)(=O)c1ccc(C(=O)NCc2cc3c(cc2OCC)C[C@H](C)O3)cc1 ZINC000012823470 518287271 /nfs/dbraw/zinc/28/72/71/518287271.db2.gz RSLYFHAJFBMDEG-HNNXBMFYSA-N 0 0 428.510 2.250 50 30 IEEARN C#CCNS(=O)(=O)c1ccc(C(=O)NCc2cc3c(cc2OCC)C[C@@H](C)O3)cc1 ZINC000012823468 518288463 /nfs/dbraw/zinc/28/84/63/518288463.db2.gz RSLYFHAJFBMDEG-OAHLLOKOSA-N 0 0 428.510 2.250 50 30 IEEARN C#CCn1c2cc3c(cc2s/c1=N/C(=O)CCS(=O)(=O)Cc1ccccc1)OCO3 ZINC000012311179 518342085 /nfs/dbraw/zinc/34/20/85/518342085.db2.gz GLQMDDXXYSNXSC-QURGRASLSA-N 0 0 442.518 2.497 50 30 IEEARN CC(N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1)c1ccc(O)cc1 ZINC000056902991 518468324 /nfs/dbraw/zinc/46/83/24/518468324.db2.gz VIHHKMARCIXCMW-MFKUBSTISA-N 0 0 432.484 2.218 50 30 IEEARN Cc1ccc(Cn2c(N=NC(C)c3ccc(O)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000012436716 518469039 /nfs/dbraw/zinc/46/90/39/518469039.db2.gz ZHPQBWDFHYFCMV-MFKUBSTISA-N 0 0 432.484 2.332 50 30 IEEARN C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)Cn3c4ccccc4oc3=O)CC2)C1=O ZINC000012183654 518602300 /nfs/dbraw/zinc/60/23/00/518602300.db2.gz HMICXRUHZQLVFY-QHCPKHFHSA-N 0 0 440.500 2.110 50 30 IEEARN C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NC[C@H](O)COC)cc3)c(=O)c2c1 ZINC000020744625 518616357 /nfs/dbraw/zinc/61/63/57/518616357.db2.gz QMJHYZZIBKAIOD-IBGZPJMESA-N 0 0 437.496 2.386 50 30 IEEARN C=CCN(CC(=O)c1c(C)c(C(=O)OC)n(C)c1C)S(=O)(=O)c1ccc(OC)cc1 ZINC000036014690 518760727 /nfs/dbraw/zinc/76/07/27/518760727.db2.gz UCQQNRUDDWEFQD-UHFFFAOYSA-N 0 0 434.514 2.497 50 30 IEEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1 ZINC000100864367 518842589 /nfs/dbraw/zinc/84/25/89/518842589.db2.gz LGYLWMTVHRSFIN-LRWZUSMTSA-N 0 0 444.538 2.480 50 30 IEEARN C=CCNc1nc(C(=O)OCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)cs1 ZINC000010135866 518962822 /nfs/dbraw/zinc/96/28/22/518962822.db2.gz QWHQINPIQALTCK-UHFFFAOYSA-N 0 0 433.442 2.110 50 30 IEEARN C=CCn1c(SCC(=O)N(CCOC)CCOC)nc2sc(C)c(C)c2c1=O ZINC000003326985 519199645 /nfs/dbraw/zinc/19/96/45/519199645.db2.gz WAQBIAUMHDVRKG-UHFFFAOYSA-N 0 0 425.576 2.474 50 30 IEEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C#N)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000012899067 519256534 /nfs/dbraw/zinc/25/65/34/519256534.db2.gz LTCYFTUXYLPOES-UKRRQHHQSA-N 0 0 431.543 2.357 50 30 IEEARN CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000012851931 519799483 /nfs/dbraw/zinc/79/94/83/519799483.db2.gz SUXWSPUYGWEZGR-DNVCBOLYSA-N 0 0 429.498 2.432 50 30 IEEARN CCOC(=O)C1=C(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)NC(=O)N[C@@H]1CC ZINC000012746896 520522165 /nfs/dbraw/zinc/52/21/65/520522165.db2.gz OLNUQXQVKCWLMQ-CQSZACIVSA-N 0 0 426.429 2.316 50 30 IEEARN CCCCn1c(N)c(N(C)C(=O)C=Cc2cn(CCC#N)c3ccccc23)c(=O)[nH]c1=O ZINC000096593036 521364261 /nfs/dbraw/zinc/36/42/61/521364261.db2.gz RNOGFQXIPIKZSA-KHPPLWFESA-N 0 0 434.500 2.463 50 30 IEEARN COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1csc(S(=O)(=O)/N=C/N(C)C)c1 ZINC000012368932 521755584 /nfs/dbraw/zinc/75/55/84/521755584.db2.gz BHMMFKNCYOAEFF-DJKKODMXSA-N 0 0 439.515 2.279 50 30 IEEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccccc1OC ZINC000018219683 522054544 /nfs/dbraw/zinc/05/45/44/522054544.db2.gz ZZGVTNYGVISCGO-KRWDZBQOSA-N 0 0 431.448 2.357 50 30 IEEARN COc1ccc(-c2csc(C3=C(N)N(c4ccc(S(N)(=O)=O)cc4)CC3=O)n2)cc1 ZINC000013550638 523163248 /nfs/dbraw/zinc/16/32/48/523163248.db2.gz KUHPRLUPRNWTAP-UHFFFAOYSA-N 0 0 442.522 2.183 50 30 IEEARN COCCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@H]12 ZINC000035894749 523354382 /nfs/dbraw/zinc/35/43/82/523354382.db2.gz JYTRELRCKFLHPT-NFBKMPQASA-N 0 0 449.511 2.487 50 30 IEEARN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1 ZINC000012559309 523450768 /nfs/dbraw/zinc/45/07/68/523450768.db2.gz SNVRDSXVERPRIT-WYMPLXKRSA-N 0 0 436.447 2.076 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1F ZINC000013685954 523559408 /nfs/dbraw/zinc/55/94/08/523559408.db2.gz AQKWJVGXUSNFMA-HXUWFJFHSA-N 0 0 441.459 2.140 50 30 IEEARN Cc1cc(C(F)(F)F)n2ncc(C(=N)NOC(=O)c3nn(C)cc3Br)c2n1 ZINC000013644933 524205025 /nfs/dbraw/zinc/20/50/25/524205025.db2.gz AHHSMCGAVAMMAQ-UHFFFAOYSA-N 0 0 446.187 2.030 50 30 IEEARN COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N2CCOC[C@H]2C#N)c1 ZINC000078899360 524526992 /nfs/dbraw/zinc/52/69/92/524526992.db2.gz XNVBYSDGHGMZFF-MRXNPFEDSA-N 0 0 429.498 2.193 50 30 IEEARN Cc1ccc(N2C[C@H](C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)CC2=O)cc1 ZINC000013075235 524986397 /nfs/dbraw/zinc/98/63/97/524986397.db2.gz ZCBHNNFZDXOHFW-MRXNPFEDSA-N 0 0 440.525 2.457 50 30 IEEARN COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009460824 525388667 /nfs/dbraw/zinc/38/86/67/525388667.db2.gz VYPGRJMEHYBHPR-IBGZPJMESA-N 0 0 442.424 2.191 50 30 IEEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1OC ZINC000009425073 525392543 /nfs/dbraw/zinc/39/25/43/525392543.db2.gz VLSUDMSVSMBDFT-SFHVURJKSA-N 0 0 433.482 2.353 50 30 IEEARN Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)c3ccc(F)cc3)CC2)cc1 ZINC000013030259 525542116 /nfs/dbraw/zinc/54/21/16/525542116.db2.gz BKWONRONAJDNBG-UHFFFAOYSA-N 0 0 444.532 2.387 50 30 IEEARN C[C@H](OC(=O)CCNS(=O)(=O)c1ccccc1Cl)C(=O)Nc1ccccc1C#N ZINC000012879691 525882750 /nfs/dbraw/zinc/88/27/50/525882750.db2.gz SWMGUMRRELLKTM-ZDUSSCGKSA-N 0 0 435.889 2.450 50 30 IEEARN C[C@@H](OC(=O)CCNS(=O)(=O)c1ccccc1Cl)C(=O)Nc1ccccc1C#N ZINC000012879686 525887607 /nfs/dbraw/zinc/88/76/07/525887607.db2.gz SWMGUMRRELLKTM-CYBMUJFWSA-N 0 0 435.889 2.450 50 30 IEEARN N#CCSc1ccccc1NC(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000084466373 526478460 /nfs/dbraw/zinc/47/84/60/526478460.db2.gz CGIDLHVDACNQOS-GJZGRUSLSA-N 0 0 427.482 2.125 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1 ZINC000013693414 526482497 /nfs/dbraw/zinc/48/24/97/526482497.db2.gz NZWZAEGYJQBHTR-FQEVSTJZSA-N 0 0 442.491 2.466 50 30 IEEARN N#Cc1ccc(S(=O)(=O)N2CCN([C@@H](C(=O)N3CCCC3)c3ccccc3)CC2)cc1 ZINC000035388245 526680280 /nfs/dbraw/zinc/68/02/80/526680280.db2.gz QOIVJKPNESBDPI-JOCHJYFZSA-N 0 0 438.553 2.228 50 30 IEEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)s1 ZINC000001831593 526690313 /nfs/dbraw/zinc/69/03/13/526690313.db2.gz CBCJEGYWJYSSFO-QGZVFWFLSA-N 0 0 428.514 2.065 50 30 IEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@H]2COc3ccc(Cl)cc3C2)CC1 ZINC000012790233 526748286 /nfs/dbraw/zinc/74/82/86/526748286.db2.gz SXCNIAOGSBPWAF-QGZVFWFLSA-N 0 0 445.928 2.296 50 30 IEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@H]2Cc3cc(Cl)ccc3O2)CC1 ZINC000012806918 526749187 /nfs/dbraw/zinc/74/91/87/526749187.db2.gz BUSACSBMXWPDGX-GOSISDBHSA-N 0 0 431.901 2.048 50 30 IEEARN O=C(CN1CC[C@@H](Nc2ccccc2)C1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000058344663 526799930 /nfs/dbraw/zinc/79/99/30/526799930.db2.gz IDIIVADMFLALCB-LJQANCHMSA-N 0 0 441.557 2.282 50 30 IEEARN NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000002316604 527124518 /nfs/dbraw/zinc/12/45/18/527124518.db2.gz NGBOWIYJWNQSJI-UHFFFAOYSA-N 0 0 446.341 2.082 50 30 IEEARN O=C(C[C@@H]1SC(N=Nc2csc(=O)[nH]2)NC1=O)Nc1cccc(C(F)(F)F)c1 ZINC000013686074 527143896 /nfs/dbraw/zinc/14/38/96/527143896.db2.gz QKJZCTCLCNDBON-VIFPVBQESA-N 0 0 431.421 2.392 50 30 IEEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)c(C)n1 ZINC000013692783 527222552 /nfs/dbraw/zinc/22/25/52/527222552.db2.gz NDOIYTICOTWBKZ-FQEVSTJZSA-N 0 0 440.475 2.143 50 30 IEEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000009450625 527228444 /nfs/dbraw/zinc/22/84/44/527228444.db2.gz OHRGGHIRDVXVKE-AFCOFCJJSA-N 0 0 448.497 2.399 50 30 IEEARN O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)NC[C@@H]1CCCO1 ZINC000056949833 527478222 /nfs/dbraw/zinc/47/82/22/527478222.db2.gz MJPPEZJPGQCDGG-IBGZPJMESA-N 0 0 427.501 2.476 50 30 IEEARN N#Cc1c(OCC(F)(F)F)ccc(S(=O)(=O)N2CCOCC2)c1OCC(F)(F)F ZINC000001040627 555609618 /nfs/dbraw/zinc/60/96/18/555609618.db2.gz DPKQJCSSXUGWPO-UHFFFAOYSA-N 0 0 448.341 2.461 50 30 IEEARN COCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000002285248 555765559 /nfs/dbraw/zinc/76/55/59/555765559.db2.gz GEYRYXFGXRVKNK-LJQANCHMSA-N 0 0 448.502 2.465 50 30 IEEARN Brc1ccc(C=NN=c2cc(N3CCOCC3)[nH]c(N3CCOCC3)n2)cc1 ZINC000004119291 555964151 /nfs/dbraw/zinc/96/41/51/555964151.db2.gz ONZQESIKAYYVBB-KGENOOAVSA-N 0 0 447.337 2.358 50 30 IEEARN COC(=O)C1=C(C)NC(=Cc2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)C1=O ZINC000008671879 556198539 /nfs/dbraw/zinc/19/85/39/556198539.db2.gz ZOJYRJRQXGLFOL-VCHYOVAHSA-N 0 0 437.452 2.112 50 30 IEEARN CCCn1c(N=NC2c3ccccc3C(=O)c3ccccc32)nc2c1c(=O)[nH]c(=O)n2C ZINC000008892077 556230679 /nfs/dbraw/zinc/23/06/79/556230679.db2.gz MQGPHUPSCRJMSY-UHFFFAOYSA-N 0 0 428.452 2.242 50 30 IEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009310115 556278853 /nfs/dbraw/zinc/27/88/53/556278853.db2.gz QVWDCAASZBOMNC-LJQANCHMSA-N 0 0 441.440 2.488 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)c1ccc2c(c1)OCO2 ZINC000013730481 556295475 /nfs/dbraw/zinc/29/54/75/556295475.db2.gz FJPKCEIJFJMZNH-PWQQTYEBSA-N 0 0 444.534 2.369 50 30 IEEARN COC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(OC)c(OCC#N)cc1Br ZINC000013914599 556332176 /nfs/dbraw/zinc/33/21/76/556332176.db2.gz BOQNJVYOHFZZDD-CQSZACIVSA-N 0 0 426.292 2.326 50 30 IEEARN COC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(OC)c(OCC#N)cc1Br ZINC000013914600 556332183 /nfs/dbraw/zinc/33/21/83/556332183.db2.gz BOQNJVYOHFZZDD-AWEZNQCLSA-N 0 0 426.292 2.326 50 30 IEEARN CC(C)C[C@H](C(=O)OCC(=O)NC1(C#N)CCCCC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000014015563 556355566 /nfs/dbraw/zinc/35/55/66/556355566.db2.gz YWYARSAMBINDBC-OKZBNKHCSA-N 0 0 429.517 2.238 50 30 IEEARN COc1cccc(N2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000015894577 556562210 /nfs/dbraw/zinc/56/22/10/556562210.db2.gz UJLKFFCRCPIVFG-HFJCDAHVSA-N 0 0 432.523 2.376 50 30 IEEARN CCCN(CCC#N)C(=O)CN1CC2=C(C1=O)[C@@H](c1ccccc1Cl)NC(=O)N2C ZINC000034792817 556582590 /nfs/dbraw/zinc/58/25/90/556582590.db2.gz KASDRHWVVHZZKJ-LJQANCHMSA-N 0 0 429.908 2.285 50 30 IEEARN CCOC(=O)C1=C(NC(C)=O)NC(=C2C(=O)c3ccccc3C2=O)C(c2ccccc2)=N1 ZINC000135805711 556620350 /nfs/dbraw/zinc/62/03/50/556620350.db2.gz ZEOMWZMZSQRBTB-UHFFFAOYSA-N 0 0 429.432 2.281 50 30 IEEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1cc(Br)c(O)c(OC)c1 ZINC000017101883 556666273 /nfs/dbraw/zinc/66/62/73/556666273.db2.gz NXSISCUBSDSTEL-FLBPPNCPSA-N 0 0 438.274 2.419 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1F ZINC000013723974 556719036 /nfs/dbraw/zinc/71/90/36/556719036.db2.gz NEMSXDMOLNMVAI-LJQANCHMSA-N 0 0 430.432 2.338 50 30 IEEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c(C)n1 ZINC000013731944 556720702 /nfs/dbraw/zinc/72/07/02/556720702.db2.gz ZIAKAQNTMYNMED-SFHVURJKSA-N 0 0 428.514 2.065 50 30 IEEARN C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000023075655 556993561 /nfs/dbraw/zinc/99/35/61/556993561.db2.gz GQJNEWGTJRNLQK-CYBMUJFWSA-N 0 0 447.455 2.125 50 30 IEEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 ZINC000023107299 557001832 /nfs/dbraw/zinc/00/18/32/557001832.db2.gz ZVMAKOUCDUZUAM-IBGZPJMESA-N 0 0 430.867 2.479 50 30 IEEARN CC(C)NC(=O)CN1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]Cc2ccccc2)CC1 ZINC000046021855 557021381 /nfs/dbraw/zinc/02/13/81/557021381.db2.gz OPRZMRFLOUHIPP-UHFFFAOYSA-N 0 0 437.544 2.304 50 30 IEEARN O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1 ZINC000001483836 557024063 /nfs/dbraw/zinc/02/40/63/557024063.db2.gz CYZMUIMLRBJSRO-UHFFFAOYSA-N 0 0 426.878 2.465 50 30 IEEARN COC(=O)c1cccc(NC(=NC(=O)c2cccc(F)c2)NCCN2CCOCC2)c1 ZINC000046134478 557041309 /nfs/dbraw/zinc/04/13/09/557041309.db2.gz PNKRWTNVTBKSLV-UHFFFAOYSA-N 0 0 428.464 2.142 50 30 IEEARN C=CCn1c2ccccc2n(CCC(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)c1=O ZINC000033272459 557050081 /nfs/dbraw/zinc/05/00/81/557050081.db2.gz NLMZKNWWNXCBKS-UHFFFAOYSA-N 0 0 448.523 2.097 50 30 IEEARN Cc1sc2nc(CN3CCOCC3)nc(NCCCc3[nH]nc(N)c3C#N)c2c1C ZINC000023296126 557155036 /nfs/dbraw/zinc/15/50/36/557155036.db2.gz JUEWUACEIKMFBV-UHFFFAOYSA-N 0 0 426.550 2.362 50 30 IEEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCCc2ncn(C)n2)C[C@H]1C ZINC000604404153 557247006 /nfs/dbraw/zinc/24/70/06/557247006.db2.gz DJTPFHFSUHHWKX-FIKIJFGZSA-N 0 0 446.891 2.125 50 30 biogenic IEEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(N[C@@H]2CSC[C@@H]2O)C[C@H]1C ZINC000604404367 557247231 /nfs/dbraw/zinc/24/72/31/557247231.db2.gz FPYUQGZUQAFNTJ-MHJHPAKNSA-N 0 0 439.917 2.230 50 30 biogenic IEEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]3c2cccnc2)cc1OC ZINC000018200553 557249440 /nfs/dbraw/zinc/24/94/40/557249440.db2.gz KSJSTWDXZNPZAX-LIRRHRJNSA-N 0 0 446.463 2.434 50 30 IEEARN COc1cccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000102598558 557357588 /nfs/dbraw/zinc/35/75/88/557357588.db2.gz YZHLEDGTSBGAOD-NJOYMBDGSA-N 0 0 446.550 2.371 50 30 IEEARN COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000102691922 557364748 /nfs/dbraw/zinc/36/47/48/557364748.db2.gz RUVGDQJNKFUXAI-NHFXJNLRSA-N 0 0 426.469 2.351 50 30 IEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)c1 ZINC000102707247 557367289 /nfs/dbraw/zinc/36/72/89/557367289.db2.gz KNMSHEPRTPTVOO-MRJHHRETSA-N 0 0 437.496 2.234 50 30 IEEARN CCOc1cc(C#N)cc(Br)c1OC(=O)CN1C(=O)NC2(CCCC2)C1=O ZINC000023660565 557370860 /nfs/dbraw/zinc/37/08/60/557370860.db2.gz KTQZQWOXRGSSOY-UHFFFAOYSA-N 0 0 436.262 2.489 50 30 IEEARN COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102748211 557378943 /nfs/dbraw/zinc/37/89/43/557378943.db2.gz WIPPJOWVTOZNNO-NHFXJNLRSA-N 0 0 426.517 2.419 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F ZINC000102749765 557379248 /nfs/dbraw/zinc/37/92/48/557379248.db2.gz XSPBPGBDYAWMLU-NHFXJNLRSA-N 0 0 442.491 2.310 50 30 IEEARN Cc1nn(C)c(C)c1C(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2C)c1 ZINC000102783930 557387829 /nfs/dbraw/zinc/38/78/29/557387829.db2.gz PIMFYKHZEJXIFE-MOHJPFBDSA-N 0 0 445.545 2.451 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1C ZINC000102857627 557399200 /nfs/dbraw/zinc/39/92/00/557399200.db2.gz NDJKSXUAQBCRIF-MRJHHRETSA-N 0 0 437.496 2.153 50 30 IEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102858630 557399438 /nfs/dbraw/zinc/39/94/38/557399438.db2.gz IJEBVJQOOWKORP-LFVOPCPISA-N 0 0 441.440 2.332 50 30 IEEARN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1 ZINC000102883353 557408676 /nfs/dbraw/zinc/40/86/76/557408676.db2.gz BQGKSXHWHZBULV-IAMBOQNYSA-N 0 0 446.507 2.397 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 ZINC000102884547 557409008 /nfs/dbraw/zinc/40/90/08/557409008.db2.gz KAMGIXZVNZWDHB-GHNGSUTGSA-N 0 0 430.388 2.165 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)[C@H]1CCCO1 ZINC000105348898 557495833 /nfs/dbraw/zinc/49/58/33/557495833.db2.gz ZQQMDVTXFHNMRT-IFMMWNIESA-N 0 0 445.360 2.230 50 30 IEEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)s1 ZINC000001831594 562924832 /nfs/dbraw/zinc/92/48/32/562924832.db2.gz CBCJEGYWJYSSFO-KRWDZBQOSA-N 0 0 428.514 2.065 50 30 IEEARN CCn1c(SCC(=O)N=C2NCCS2)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000009263912 562968556 /nfs/dbraw/zinc/96/85/56/562968556.db2.gz OGCPZTJRLDKYNM-NSHDSACASA-N 0 0 436.538 2.239 50 30 IEEARN N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1 ZINC000009500033 562972334 /nfs/dbraw/zinc/97/23/34/562972334.db2.gz NWYNILCNNOXKHY-UHFFFAOYSA-N 0 0 425.919 2.185 50 30 IEEARN Cc1ccc(CCNC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1 ZINC000009860354 562977512 /nfs/dbraw/zinc/97/75/12/562977512.db2.gz ZGRIUUAWQWWHBS-RBUKOAKNSA-N 0 0 429.567 2.457 50 30 IEEARN COc1ccc(CC(=O)Nc2ccc(C#N)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000012931751 562983476 /nfs/dbraw/zinc/98/34/76/562983476.db2.gz HKOAGNBMDYJHFO-UHFFFAOYSA-N 0 0 449.916 2.422 50 30 IEEARN COCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccncc1 ZINC000031936861 563083945 /nfs/dbraw/zinc/08/39/45/563083945.db2.gz HJFFZGUYMUWPSQ-NHFJDJAPSA-N 0 0 428.452 2.002 50 30 IEEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@@]12c1cc(Br)ccc1NC2=O ZINC000001746854 568834204 /nfs/dbraw/zinc/83/42/04/568834204.db2.gz UNUQXRQUSAUIBP-LJQANCHMSA-N 0 0 449.257 2.016 50 30 IEEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000002354596 568835218 /nfs/dbraw/zinc/83/52/18/568835218.db2.gz HBYRCTZTHWJEDF-UHFFFAOYSA-N 0 0 449.583 2.495 50 30 IEEARN C=CCn1c(SCC(=O)N[C@H]2CCOc3ccccc32)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000024712408 568860794 /nfs/dbraw/zinc/86/07/94/568860794.db2.gz GRZJQJSUKZFKKD-ZBFHGGJFSA-N 0 0 448.570 2.098 50 30 IEEARN COc1ccc(C=CC(=O)N[C@H](C)C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)cc1 ZINC000009244950 568879593 /nfs/dbraw/zinc/87/95/93/568879593.db2.gz UZQXPMJVDQXMCK-IVXVGSNXSA-N 0 0 427.482 2.398 50 30 IEEARN CC(=O)O[C@H]1CC[C@]2(C=O)[C@@H]3CC[C@]4(C)C[C@H](C5=CC(=O)OC5)C[C@]4(O)[C@H]3CC[C@@]2(O)C1 ZINC000253507457 568920239 /nfs/dbraw/zinc/92/02/39/568920239.db2.gz ZHKLYQHCORJNSY-UHXZJVTMSA-N 0 0 446.540 2.469 50 30 biogenic IEEARN Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)COc3ccccc3C#N)CC2)c(C)c1 ZINC000089568825 568937724 /nfs/dbraw/zinc/93/77/24/568937724.db2.gz DHYQIXYKFKMBKG-UHFFFAOYSA-N 0 0 427.526 2.395 50 30 IEEARN C=C[C@](C)(CO)N1CCO[C@@H](CN(CCOC)C(=O)c2cccc(C(F)(F)F)c2)C1 ZINC000169681291 568991993 /nfs/dbraw/zinc/99/19/93/568991993.db2.gz QDAZPQLCVQVLPE-AZUAARDMSA-N 0 0 430.467 2.432 50 30 IEEARN COc1cccc(C=NN2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)c1 ZINC000252623794 569202162 /nfs/dbraw/zinc/20/21/62/569202162.db2.gz OZGUBQHQKJKTEI-UHFFFAOYSA-N 0 0 443.573 2.421 50 30 IEEARN C=C(C)Cn1c(Cc2ccc(Cl)cc2)nnc1N1CCN(CC(=O)NC2CC2)CC1 ZINC000253392475 569264299 /nfs/dbraw/zinc/26/42/99/569264299.db2.gz APESYXRQWQENCI-UHFFFAOYSA-N 0 0 428.968 2.499 50 30 IEEARN CC(=O)OCC(=O)[C@]1(O)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C ZINC000253697103 569284551 /nfs/dbraw/zinc/28/45/51/569284551.db2.gz AKUJBENLRBOFTD-RUKXWZIKSA-N 0 0 434.504 2.467 50 30 IEEARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccnc1 ZINC000009210640 569294347 /nfs/dbraw/zinc/29/43/47/569294347.db2.gz FMVQGPDWPUDQMB-NHFJDJAPSA-N 0 0 428.452 2.084 50 30 IEEARN CCOC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O ZINC000012809420 569304957 /nfs/dbraw/zinc/30/49/57/569304957.db2.gz FVOTXCOVCOYTTD-FQEVSTJZSA-N 0 0 426.454 2.202 50 30 IEEARN N#Cc1c2c(n(C[C@@H]3CCCO3)c1NC(=O)Cn1cnc3cnccc3c1=O)CCCC2 ZINC000096003393 569379215 /nfs/dbraw/zinc/37/92/15/569379215.db2.gz HDPSYWJQKSPMCM-HNNXBMFYSA-N 0 0 432.484 2.161 50 30 IEEARN N#Cc1ccc(NC2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)CC2)nc1 ZINC000225617514 569405865 /nfs/dbraw/zinc/40/58/65/569405865.db2.gz NHCKLUKZPSLWGU-KRWDZBQOSA-N 0 0 445.570 2.271 50 30 IEEARN CN(CCC#N)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 ZINC000003298289 569444866 /nfs/dbraw/zinc/44/48/66/569444866.db2.gz FMCDQQYRHCUXTF-UHFFFAOYSA-N 0 0 441.509 2.357 50 30 IEEARN N#CCSc1ccccc1NC(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1 ZINC000003385113 569448986 /nfs/dbraw/zinc/44/89/86/569448986.db2.gz LORSHBIZPDZEAB-UHFFFAOYSA-N 0 0 428.426 2.122 50 30 IEEARN C=C/C=C\SCC(=O)/N=c1\c(C#N)cc2c(nc3c(C)cccn3c2=O)n1CCOC ZINC000031936264 569458470 /nfs/dbraw/zinc/45/84/70/569458470.db2.gz LAHYBDPCBYITAK-KBJXGQGDSA-N 0 0 435.509 2.336 50 30 IEEARN CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)cc1 ZINC000008707208 569470556 /nfs/dbraw/zinc/47/05/56/569470556.db2.gz LIAVYICWVWDINJ-XMMPIXPASA-N 0 0 447.495 2.446 50 30 IEEARN CC(=O)c1ccc(N2CCN(C(=O)CS(=O)(=O)Cc3ccc(C#N)cc3)CC2)cc1 ZINC000040129385 569489796 /nfs/dbraw/zinc/48/97/96/569489796.db2.gz WLGLNFAVGQIPHO-UHFFFAOYSA-N 0 0 425.510 2.024 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F)c1ccc2c(c1)OCO2 ZINC000008990849 569495046 /nfs/dbraw/zinc/49/50/46/569495046.db2.gz OXCLQDOIDOJOCU-PTKDIBRRSA-N 0 0 434.470 2.470 50 30 IEEARN COc1ccc(CN2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000009045724 569498134 /nfs/dbraw/zinc/49/81/34/569498134.db2.gz RMAZZUUXNXXLIX-JQQZHOSQSA-N 0 0 426.560 2.347 50 30 IEEARN COC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1cccc(Cl)c1Cl ZINC000009216171 569512149 /nfs/dbraw/zinc/51/21/49/569512149.db2.gz YVKGSHONDCACAF-COCVIAQXSA-N 0 0 434.279 2.341 50 30 IEEARN N#Cc1ccsc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000009245545 569515325 /nfs/dbraw/zinc/51/53/25/569515325.db2.gz DAQGBZNTUYBCAU-UHFFFAOYSA-N 0 0 433.511 2.430 50 30 IEEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@H]1CC(=O)N(c2ccccc2OC)C1 ZINC000009283930 569518962 /nfs/dbraw/zinc/51/89/62/569518962.db2.gz DMXCOXPOXPCCJW-LBPRGKRZSA-N 0 0 443.481 2.484 50 30 IEEARN Cn1c2nc(N=NCc3ccc(O)cc3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000009354322 569525010 /nfs/dbraw/zinc/52/50/10/569525010.db2.gz NYVQNTHDGGRKNT-FOKLQQMPSA-N 0 0 438.875 2.287 50 30 IEEARN COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCO3)cc1 ZINC000009409582 569531053 /nfs/dbraw/zinc/53/10/53/569531053.db2.gz PXFVBHGQEHITAO-RIFXBLHOSA-N 0 0 446.506 2.339 50 30 IEEARN O=C(C[C@@H]1SC(N=Nc2csc(=O)[nH]2)NC1=O)Nc1ccc(Br)cc1 ZINC000009428220 569533497 /nfs/dbraw/zinc/53/34/97/569533497.db2.gz FPKXACRVVIBRQT-VIFPVBQESA-N 0 0 442.320 2.135 50 30 IEEARN COc1ccc(Br)cc1/C=N/N(CCO)C1=NS(=O)(=O)c2ccccc21 ZINC000009434695 569534769 /nfs/dbraw/zinc/53/47/69/569534769.db2.gz XLLUXPNDTHIQBW-YBFXNURJSA-N 0 0 438.303 2.235 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000009437137 569534966 /nfs/dbraw/zinc/53/49/66/569534966.db2.gz LIBCPKOLKWDYHL-GOSISDBHSA-N 0 0 430.388 2.321 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000009437140 569534977 /nfs/dbraw/zinc/53/49/77/569534977.db2.gz LIBCPKOLKWDYHL-SFHVURJKSA-N 0 0 430.388 2.321 50 30 IEEARN O=C(Cc1cccs1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000009450923 569536314 /nfs/dbraw/zinc/53/63/14/569536314.db2.gz OYWBCXJSNRFLAO-APQWFKGBSA-N 0 0 436.536 2.321 50 30 IEEARN Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1 ZINC000009671858 569558688 /nfs/dbraw/zinc/55/86/88/569558688.db2.gz YYNZTUITZBYOBE-UHFFFAOYSA-N 0 0 431.426 2.121 50 30 IEEARN C=CCn1c(SCC(=O)N(CCC)[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O ZINC000010093504 569577746 /nfs/dbraw/zinc/57/77/46/569577746.db2.gz YDEGDIKHTSLZQD-HNNXBMFYSA-N 0 0 435.571 2.100 50 30 IEEARN C=CCNc1nc(C(=O)O[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cs1 ZINC000010136689 569578061 /nfs/dbraw/zinc/57/80/61/569578061.db2.gz YAEOZXFVDKKRBH-VIFPVBQESA-N 0 0 442.419 2.459 50 30 IEEARN CCC1(CC)NC(=O)N(CC(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)C1=O ZINC000010166513 569578207 /nfs/dbraw/zinc/57/82/07/569578207.db2.gz AZMZTTMAGBTULK-UHFFFAOYSA-N 0 0 428.489 2.204 50 30 IEEARN N#Cc1c2c(c(-c3ccco3)nc1N1CCN(CC(=O)NC[C@@H]3CCCO3)CC1)CCC2 ZINC000013623457 132352122 /nfs/dbraw/zinc/35/21/22/132352122.db2.gz UUCBCHLGIUXAPC-KRWDZBQOSA-N 0 0 435.528 2.119 50 30 IEEARN C#CCN1c2ccc(C)cc2[C@]2(CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc32)C1=O ZINC000095475612 518270640 /nfs/dbraw/zinc/27/06/40/518270640.db2.gz BFDBFKWPOVNVDY-QHCPKHFHSA-N 0 0 438.451 2.413 50 30 IEEARN C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1 ZINC000012761529 518290602 /nfs/dbraw/zinc/29/06/02/518290602.db2.gz PGGAEJHFVGILLV-LJQANCHMSA-N 0 0 426.494 2.347 50 30 IEEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)cc1OC ZINC000046016786 518329064 /nfs/dbraw/zinc/32/90/64/518329064.db2.gz XHCLXUYGLJNXQC-OAHLLOKOSA-N 0 0 429.440 2.113 50 30 IEEARN C=C(C)CN(CC)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 ZINC000020889720 518593800 /nfs/dbraw/zinc/59/38/00/518593800.db2.gz IVKWQVWMXJQLKV-UHFFFAOYSA-N 0 0 437.562 2.119 50 30 IEEARN C=CCN1C(=O)N[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C1CN1CCN(C(C)=O)CC1 ZINC000035991794 518841648 /nfs/dbraw/zinc/84/16/48/518841648.db2.gz DDFMZZUQZRPPHP-JOCHJYFZSA-N 0 0 440.544 2.229 50 30 IEEARN C=CCN1C2=C(C(=O)N(CC(=O)NCCc3ccccn3)C2)[C@@H](c2cccc(C)c2)NC1=O ZINC000035965571 518854751 /nfs/dbraw/zinc/85/47/51/518854751.db2.gz OHWNQUBWSJCGRS-HSZRJFAPSA-N 0 0 445.523 2.098 50 30 IEEARN C=CCN1CCN(C(=O)C2=NN(c3ccc(Cl)cc3)c3ncccc3S2(=O)=O)CC1 ZINC000065183446 518859633 /nfs/dbraw/zinc/85/96/33/518859633.db2.gz XOAJKDSHZGOLMV-UHFFFAOYSA-N 0 0 445.932 2.304 50 30 IEEARN C=CCNC(=O)N1CCO[C@@H](CN(CC(C)C)C(=O)c2cc(OC)c(OC)c(OC)c2)C1 ZINC000037611752 518904865 /nfs/dbraw/zinc/90/48/65/518904865.db2.gz RREHMGCLVYESCM-GOSISDBHSA-N 0 0 449.548 2.407 50 30 IEEARN C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(c3ccccc3)C(=O)C2)c1=O ZINC000014952875 518942800 /nfs/dbraw/zinc/94/28/00/518942800.db2.gz AHRCVELAKILXOO-UHFFFAOYSA-N 0 0 448.523 2.368 50 30 IEEARN C=CCOC(=O)c1sc2[nH]c(CN(CC(C)C)C[C@@H](O)COCC)nc(=O)c2c1C ZINC000036206767 518979154 /nfs/dbraw/zinc/97/91/54/518979154.db2.gz OXURHUPSALOWBI-OAHLLOKOSA-N 0 0 437.562 2.491 50 30 IEEARN C=CCOc1ccc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)cc1OC ZINC000013574311 519015350 /nfs/dbraw/zinc/01/53/50/519015350.db2.gz GHMVKGMJYQVTSS-BKPRWIHQSA-N 0 0 434.499 2.271 50 30 IEEARN C=CCSc1ccccc1NC(=O)Cn1c(=O)c(N2CCCCC2)c(N)n(C)c1=O ZINC000032810217 519078438 /nfs/dbraw/zinc/07/84/38/519078438.db2.gz AFEDKYPTLTUAGG-UHFFFAOYSA-N 0 0 429.546 2.036 50 30 IEEARN C=CCn1c(=O)c2cc(Cl)ccc2nc1SCC(=O)NCCCN1CCCC1=O ZINC000032670009 519159945 /nfs/dbraw/zinc/15/99/45/519159945.db2.gz KCNMNVJMUFAZAX-UHFFFAOYSA-N 0 0 434.949 2.457 50 30 IEEARN C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)Nc2cccc(F)c2)c1=O ZINC000021655779 519162578 /nfs/dbraw/zinc/16/25/78/519162578.db2.gz AYEWPLOXNZZCPH-UHFFFAOYSA-N 0 0 431.493 2.430 50 30 IEEARN C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C#N)c2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000012761857 519256378 /nfs/dbraw/zinc/25/63/78/519256378.db2.gz NACFNLMHPRGTRK-HIFRSBDPSA-N 0 0 431.543 2.357 50 30 IEEARN CC(C)N(C(C)C)S(=O)(=O)c1ccc(=NNS(=O)(=O)c2cccc(C#N)c2)[nH]c1 ZINC000012515814 519583126 /nfs/dbraw/zinc/58/31/26/519583126.db2.gz MQNHWYQPNGATJB-UHFFFAOYSA-N 0 0 437.547 2.066 50 30 IEEARN CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000012851925 519799416 /nfs/dbraw/zinc/79/94/16/519799416.db2.gz SUXWSPUYGWEZGR-HNAYVOBHSA-N 0 0 429.498 2.432 50 30 IEEARN CC(C)n1c(SCC(=O)N2CCN([C@H](C#N)c3ccccc3)CC2)nnc1N(C)C ZINC000072313691 519922717 /nfs/dbraw/zinc/92/27/17/519922717.db2.gz UATSHZRFYZVNKT-GOSISDBHSA-N 0 0 427.578 2.426 50 30 IEEARN COC(=O)c1cc(C)nc2nc(S[C@@H](C)C(=O)NC3(C#N)CCCCC3)[nH]c(=O)c21 ZINC000048355191 521828531 /nfs/dbraw/zinc/82/85/31/521828531.db2.gz PIPOAJMSVWCUFF-LBPRGKRZSA-N 0 0 429.502 2.236 50 30 IEEARN CN(C1(C#N)CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1 ZINC000095995629 522404438 /nfs/dbraw/zinc/40/44/38/522404438.db2.gz QEJHAWLREWBVDD-UHFFFAOYSA-N 0 0 439.481 2.374 50 30 IEEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000013625179 522897013 /nfs/dbraw/zinc/89/70/13/522897013.db2.gz FJZXJAINKNIDOC-MRXNPFEDSA-N 0 0 425.441 2.194 50 30 IEEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC ZINC000019644518 523179182 /nfs/dbraw/zinc/17/91/82/523179182.db2.gz IBMSGPPGQIGYMN-UUYOSTAYSA-N 0 0 446.485 2.424 50 30 IEEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C(/C)Cl)cc1OC ZINC000006013700 523450203 /nfs/dbraw/zinc/45/02/03/523450203.db2.gz YIGNKAHPQQXKBV-KQUUIZTKSA-N 0 0 432.868 2.029 50 30 IEEARN CCc1ccc(NC(=O)/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)cc1 ZINC000012870306 523966143 /nfs/dbraw/zinc/96/61/43/523966143.db2.gz IBVGUCIKJBSDBA-PXYXSCDOSA-N 0 0 429.480 2.450 50 30 biogenic IEEARN Cc1ccc(C)c(S(=O)(=O)NCCC(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)c1 ZINC000012792666 524192145 /nfs/dbraw/zinc/19/21/45/524192145.db2.gz MIDOVAXJTSMQBK-MRXNPFEDSA-N 0 0 429.498 2.414 50 30 IEEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1 ZINC000013688188 524297220 /nfs/dbraw/zinc/29/72/20/524297220.db2.gz WGABHHRCWHYRIQ-LJQANCHMSA-N 0 0 430.432 2.338 50 30 IEEARN Cc1cc(C)c(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)c1 ZINC000012917981 524306465 /nfs/dbraw/zinc/30/64/65/524306465.db2.gz BMPZRCXURRKJFB-UHFFFAOYSA-N 0 0 427.526 2.395 50 30 IEEARN COc1ccc(OC)c(CN2CCN(C[C@H](O)COc3ccc(CC#N)cc3)CC2)c1 ZINC000022056470 524828097 /nfs/dbraw/zinc/82/80/97/524828097.db2.gz AOSAMRZVJNMOET-NRFANRHFSA-N 0 0 425.529 2.327 50 30 IEEARN COc1nc(N=NCc2cccc(OC(=O)c3ccccc3)c2)nc(N2CCOCC2)n1 ZINC000059116456 524978937 /nfs/dbraw/zinc/97/89/37/524978937.db2.gz RLRPLWBAYHXDGT-HZHRSRAPSA-N 0 0 434.456 2.382 50 30 IEEARN COc1cccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCOc2ccccc2)c1 ZINC000170624428 525772184 /nfs/dbraw/zinc/77/21/84/525772184.db2.gz MUILLYYFLFGREZ-BUVRLJJBSA-N 0 0 448.483 2.347 50 30 IEEARN C[C@H](OC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O)C(=O)N(CCC#N)c1ccccc1 ZINC000014076183 525882650 /nfs/dbraw/zinc/88/26/50/525882650.db2.gz HRLANAQNEKYNDO-SAHWJRBASA-N 0 0 440.500 2.366 50 30 IEEARN C[C@@H](OC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)C(=O)Nc1sccc1C(N)=O ZINC000022028546 525885333 /nfs/dbraw/zinc/88/53/33/525885333.db2.gz APKNJPUMAGYLGC-VMKBVTSJSA-N 0 0 447.435 2.074 50 30 IEEARN Cc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102890381 525981347 /nfs/dbraw/zinc/98/13/47/525981347.db2.gz BLZOSXNEUAYKAC-WOOAAIBNSA-N 0 0 426.425 2.334 50 30 IEEARN COc1cccc(N2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000008974772 526137772 /nfs/dbraw/zinc/13/77/72/526137772.db2.gz UJLKFFCRCPIVFG-ZEYQEJGOSA-N 0 0 432.523 2.376 50 30 IEEARN N#CCn1c(COC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)nc2ccccc2c1=O ZINC000013129914 526487631 /nfs/dbraw/zinc/48/76/31/526487631.db2.gz NFLLHKRMMJAKOX-GOSISDBHSA-N 0 0 430.464 2.054 50 30 IEEARN N#C[C@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1 ZINC000003267791 526505776 /nfs/dbraw/zinc/50/57/76/526505776.db2.gz SUQAPMQAFSXFIK-SFHVURJKSA-N 0 0 428.496 2.255 50 30 IEEARN N#C[C@H](c1ccc(Br)cc1)N1CCN(c2nn3c(nccc3=O)s2)CC1 ZINC000096003733 526510825 /nfs/dbraw/zinc/51/08/25/526510825.db2.gz HDFYCRZYXJNXPD-CQSZACIVSA-N 0 0 431.319 2.300 50 30 IEEARN N#Cc1cccc(Oc2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c1Cl ZINC000012340433 526729644 /nfs/dbraw/zinc/72/96/44/526729644.db2.gz HPQMHJNDLYWXFD-CYBMUJFWSA-N 0 0 426.903 2.469 50 30 IEEARN Clc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(Cl)c1 ZINC000008856904 526941087 /nfs/dbraw/zinc/94/10/87/526941087.db2.gz KDDHKLOQMSRJHP-CIAFOILYSA-N 0 0 438.319 2.298 50 30 IEEARN Cc1nc(N2CCN(C(=O)C(=O)NC3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020650487 526967769 /nfs/dbraw/zinc/96/77/69/526967769.db2.gz QHFSVOUMHAHPPN-UHFFFAOYSA-N 0 0 439.560 2.211 50 30 IEEARN NC(=O)c1ccccc1OCC#CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000090743985 527092777 /nfs/dbraw/zinc/09/27/77/527092777.db2.gz JFLDMPJJDKVFBV-UHFFFAOYSA-N 0 0 428.388 2.045 50 30 IEEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c(C)n1 ZINC000013691110 527222741 /nfs/dbraw/zinc/22/27/41/527222741.db2.gz UNYLQKBXCIGUHO-LJQANCHMSA-N 0 0 442.541 2.456 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)[C@@H]1CCCO1 ZINC000008974708 527661967 /nfs/dbraw/zinc/66/19/67/527661967.db2.gz RMOXPADIDZBKBE-PPPKRBRQSA-N 0 0 434.461 2.486 50 30 IEEARN CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2C[C@@H](C)O[C@H](C)C2)SC1=S ZINC000002254460 535425563 /nfs/dbraw/zinc/42/55/63/535425563.db2.gz UFLBLSHMDVNUDM-OPMRDKFTSA-N 0 0 432.571 2.400 50 30 IEEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccncc3)ccc2O1 ZINC000000703251 555543640 /nfs/dbraw/zinc/54/36/40/555543640.db2.gz LDRDJMWJCWWXIL-OPAMFIHVSA-N 0 0 449.507 2.316 50 30 IEEARN Cc1nc(SCC(=O)Nc2ccc(C#N)cc2)c2c(n1)n(CC(C)C)c(=O)n(C)c2=O ZINC000010525818 555563514 /nfs/dbraw/zinc/56/35/14/555563514.db2.gz MWKKZQSXGWQSRZ-UHFFFAOYSA-N 0 0 438.513 2.057 50 30 IEEARN COCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000002285247 555765530 /nfs/dbraw/zinc/76/55/30/555765530.db2.gz GEYRYXFGXRVKNK-IBGZPJMESA-N 0 0 448.502 2.465 50 30 IEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1 ZINC000004788273 556011817 /nfs/dbraw/zinc/01/18/17/556011817.db2.gz ZMAOUEHDBVEGOX-YHBQJITHSA-N 0 0 443.496 2.498 50 30 IEEARN COc1ccc(CNC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1 ZINC000002688586 556119375 /nfs/dbraw/zinc/11/93/75/556119375.db2.gz LWQFUZHWEAAJQT-MSOLQXFVSA-N 0 0 431.539 2.115 50 30 IEEARN COc1nc(N=NCc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)nc(N2CCOCC2)n1 ZINC000008427455 556169745 /nfs/dbraw/zinc/16/97/45/556169745.db2.gz KDKQYRIZAAUJRK-NDENLUEZSA-N 0 0 425.405 2.331 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1 ZINC000008438658 556174563 /nfs/dbraw/zinc/17/45/63/556174563.db2.gz ZZTJHJODWKZQHM-OAQYLSRUSA-N 0 0 437.496 2.391 50 30 IEEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)s1 ZINC000008836080 556225649 /nfs/dbraw/zinc/22/56/49/556225649.db2.gz TWBNJJZRJULOOC-GOSISDBHSA-N 0 0 442.541 2.456 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1F ZINC000008951787 556235791 /nfs/dbraw/zinc/23/57/91/556235791.db2.gz ROMZUSJNJWXLKR-FQEVSTJZSA-N 0 0 441.459 2.140 50 30 IEEARN CC(C)(C)NC(=O)CCN(/N=C/c1cccc(O)c1)C1=NS(=O)(=O)c2ccccc21 ZINC000009905648 556316071 /nfs/dbraw/zinc/31/60/71/556316071.db2.gz YFFWFJNJESRGKG-HYARGMPZSA-N 0 0 428.514 2.482 50 30 IEEARN COc1ccc(CN2CNC(=NS(=O)(=O)c3ccc(Br)cc3)NC2)cc1 ZINC000030874605 556514246 /nfs/dbraw/zinc/51/42/46/556514246.db2.gz UEOWYWDGIAEWIT-UHFFFAOYSA-N 0 0 439.335 2.112 50 30 IEEARN COc1ccccc1CN1CNC(=NS(=O)(=O)c2ccc(Br)cc2)NC1 ZINC000030874735 556514376 /nfs/dbraw/zinc/51/43/76/556514376.db2.gz LIWFKNRPRYBUKM-UHFFFAOYSA-N 0 0 439.335 2.112 50 30 IEEARN CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000032905037 556550286 /nfs/dbraw/zinc/55/02/86/556550286.db2.gz NVJAOGSTRWXMJN-SFHVURJKSA-N 0 0 444.557 2.422 50 30 IEEARN C/C(Cl)=C\Cn1c(N=NC=CCc2ccc([N+](=O)[O-])o2)nc2c1c(=O)[nH]c(=O)n2C ZINC000033957259 556570497 /nfs/dbraw/zinc/57/04/97/556570497.db2.gz TZEGAVLAMDXFQT-CUAKFYQUSA-N 0 0 433.812 2.178 50 30 IEEARN COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000032911908 556585252 /nfs/dbraw/zinc/58/52/52/556585252.db2.gz CJXQNLVCNSSERB-LJQANCHMSA-N 0 0 433.917 2.432 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)c(OC)c1 ZINC000013722605 556717321 /nfs/dbraw/zinc/71/73/21/556717321.db2.gz DIIDTIPLTDSEEU-HXUWFJFHSA-N 0 0 442.468 2.207 50 30 IEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1 ZINC000013728366 556721284 /nfs/dbraw/zinc/72/12/84/556721284.db2.gz VJKCBAAEOVQXSK-OAQYLSRUSA-N 0 0 438.528 2.338 50 30 IEEARN CCN(CC)c1ccc(N2/C(=N/C(=O)COC)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000005268877 556760673 /nfs/dbraw/zinc/76/06/73/556760673.db2.gz FJYIXYFSMHGQTP-CMQBPOAVSA-N 0 0 425.576 2.089 50 30 IEEARN CC(C)C[C@H](C(=O)OCC(=O)NC1(C#N)CCCCC1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000096503680 556822101 /nfs/dbraw/zinc/82/21/01/556822101.db2.gz YWYARSAMBINDBC-FGTMMUONSA-N 0 0 429.517 2.238 50 30 IEEARN N=C(NN=Cc1ccc([N+](=O)[O-])cc1)S[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000006974919 556840939 /nfs/dbraw/zinc/84/09/39/556840939.db2.gz PMBSXYGZNLOCFS-IXJMWADBSA-N 0 0 442.413 2.217 50 30 IEEARN CCOc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)ccc1O ZINC000019923498 556944199 /nfs/dbraw/zinc/94/41/99/556944199.db2.gz LXWCNVKXZFIYBZ-SFHVURJKSA-N 0 0 433.482 2.440 50 30 IEEARN C=CCn1c2ccccc2n(CC(=O)N2CCN(c3cccc(C)c3)[C@@H](C)C2)c(=O)c1=O ZINC000033268690 556985627 /nfs/dbraw/zinc/98/56/27/556985627.db2.gz LLFRTZOLBXXCHW-IBGZPJMESA-N 0 0 432.524 2.395 50 30 IEEARN C=CCn1c2ccccc2n(CC(=O)N2CCN(c3cccc(C)c3)[C@H](C)C2)c(=O)c1=O ZINC000033268689 556985637 /nfs/dbraw/zinc/98/56/37/556985637.db2.gz LLFRTZOLBXXCHW-LJQANCHMSA-N 0 0 432.524 2.395 50 30 IEEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000020135947 556988356 /nfs/dbraw/zinc/98/83/56/556988356.db2.gz HDGKYVTZJHZWQV-FQEVSTJZSA-N 0 0 442.468 2.207 50 30 IEEARN C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000023075657 556993540 /nfs/dbraw/zinc/99/35/40/556993540.db2.gz GQJNEWGTJRNLQK-ZDUSSCGKSA-N 0 0 447.455 2.125 50 30 IEEARN CCOC(=O)c1cc(C#N)c(SCC(=O)NCC(=O)Nc2ccc(F)cc2)nc1C ZINC000023077850 556993626 /nfs/dbraw/zinc/99/36/26/556993626.db2.gz XMFITGDPVQVEBZ-UHFFFAOYSA-N 0 0 430.461 2.425 50 30 IEEARN COc1cccc([C@@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)N2CCOCC2)c1 ZINC000023107115 557001673 /nfs/dbraw/zinc/00/16/73/557001673.db2.gz YWPIWWMJWODZDP-HXUWFJFHSA-N 0 0 442.903 2.348 50 30 IEEARN C=C(C)CN(CC)C(=O)COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1 ZINC000010718441 557020583 /nfs/dbraw/zinc/02/05/83/557020583.db2.gz AUEVJTVAZDXZOZ-QHCPKHFHSA-N 0 0 425.485 2.096 50 30 IEEARN O=C(N=C(NCCN1CCOCC1)Nc1ccc2c(c1)OCCO2)c1cccc(F)c1 ZINC000046135059 557041937 /nfs/dbraw/zinc/04/19/37/557041937.db2.gz VIJJGUMRLGCRDN-UHFFFAOYSA-N 0 0 428.464 2.127 50 30 IEEARN COC(=O)c1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1 ZINC000113564341 557117661 /nfs/dbraw/zinc/11/76/61/557117661.db2.gz NIMNZWHWIXQZRT-MRXNPFEDSA-N 0 0 447.476 2.495 50 30 IEEARN C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O ZINC000002648495 557120055 /nfs/dbraw/zinc/12/00/55/557120055.db2.gz UNEKFNPDVVPULM-UHFFFAOYSA-N 0 0 447.513 2.024 50 30 IEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1nc2ccccc2s1 ZINC000100875609 557197380 /nfs/dbraw/zinc/19/73/80/557197380.db2.gz SJUJMUSJMNNCPA-UZYVYHOESA-N 0 0 428.520 2.334 50 30 IEEARN Cc1ccc(S(=O)(=O)OCCOCCOCCOCCNC(=O)OC(C)(C)C)cc1 ZINC000096503376 557201576 /nfs/dbraw/zinc/20/15/76/557201576.db2.gz NWLAEQSWDZYPBV-UHFFFAOYSA-N 0 0 447.550 2.275 50 30 IEEARN C[C@H](OC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000024923728 557223442 /nfs/dbraw/zinc/22/34/42/557223442.db2.gz PHFDOJVDQBBUSZ-SWLSCSKDSA-N 0 0 439.559 2.183 50 30 IEEARN C=CCNC(=O)c1cc2c(nc3ccccn3c2=O)n(CCc2ccc(OC)cc2)c1=N ZINC000101077488 557226727 /nfs/dbraw/zinc/22/67/27/557226727.db2.gz IXCWLOPAXARVJO-UHFFFAOYSA-N 0 0 429.480 2.296 50 30 IEEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCCSCCO)C[C@H]1C ZINC000604404786 557247827 /nfs/dbraw/zinc/24/78/27/557247827.db2.gz RXVPOSUKGVDNHH-GIPWTMENSA-N 0 0 441.933 2.479 50 30 biogenic IEEARN COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102556809 557358589 /nfs/dbraw/zinc/35/85/89/557358589.db2.gz PKDICXNFWSMQGB-WOOAAIBNSA-N 0 0 442.424 2.034 50 30 IEEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 ZINC000102716258 557374767 /nfs/dbraw/zinc/37/47/67/557374767.db2.gz IAKXZFLSAKKFCH-VAYKLRKYSA-N 0 0 444.534 2.302 50 30 IEEARN O=C(Cc1cccs1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000102714445 557374861 /nfs/dbraw/zinc/37/48/61/557374861.db2.gz OYWBCXJSNRFLAO-GYXYWSMKSA-N 0 0 436.536 2.321 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1 ZINC000102736878 557375242 /nfs/dbraw/zinc/37/52/42/557375242.db2.gz IGWLEASAOQDZQB-GHNGSUTGSA-N 0 0 430.530 2.232 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1 ZINC000102751775 557382859 /nfs/dbraw/zinc/38/28/59/557382859.db2.gz ZETOWEXRFHRACD-NHFXJNLRSA-N 0 0 442.491 2.310 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1F ZINC000102752493 557383134 /nfs/dbraw/zinc/38/31/34/557383134.db2.gz MVQYKWSTWXZAFC-WOOAAIBNSA-N 0 0 430.432 2.181 50 30 IEEARN COc1ccccc1[C@@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)=C(O)C(=O)N1CCOCCO ZINC000102868069 557404712 /nfs/dbraw/zinc/40/47/12/557404712.db2.gz YPPGTQWTRICSDP-LFVOPCPISA-N 0 0 442.424 2.034 50 30 IEEARN Cc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102890379 557405350 /nfs/dbraw/zinc/40/53/50/557405350.db2.gz BLZOSXNEUAYKAC-LFVOPCPISA-N 0 0 426.425 2.334 50 30 IEEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2cccc(O)c2)cc1 ZINC000102884701 557409126 /nfs/dbraw/zinc/40/91/26/557409126.db2.gz FQWWWTGZUZQDJN-NHFXJNLRSA-N 0 0 427.453 2.222 50 30 IEEARN COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102886012 557409371 /nfs/dbraw/zinc/40/93/71/557409371.db2.gz BQDMFRTUBXPGJS-LFVOPCPISA-N 0 0 442.424 2.034 50 30 IEEARN COc1ccc(-c2csc(C3=C(N)N(CCCN4CCCC4=O)CC3=O)n2)cc1OC ZINC000003295311 562933919 /nfs/dbraw/zinc/93/39/19/562933919.db2.gz IJKJRRMOHIEKOT-UHFFFAOYSA-N 0 0 442.541 2.352 50 30 IEEARN C=CCn1cc(C(=O)NCCCOCC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 ZINC000004034565 562940920 /nfs/dbraw/zinc/94/09/20/562940920.db2.gz ZVUBSUPTNDYTCG-UHFFFAOYSA-N 0 0 449.573 2.374 50 30 IEEARN O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000008684397 562962182 /nfs/dbraw/zinc/96/21/82/562962182.db2.gz ABWFYTYYUUUBHG-UHFFFAOYSA-N 0 0 445.419 2.176 50 30 IEEARN CN(C)c1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000008995896 562966479 /nfs/dbraw/zinc/96/64/79/562966479.db2.gz DLSFOPHBFKHDCH-DBWZVEGISA-N 0 0 445.566 2.433 50 30 IEEARN CC1(C)CC(=O)C(=NNc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C(=O)C1 ZINC000009090452 562966916 /nfs/dbraw/zinc/96/69/16/562966916.db2.gz CEPJLWDSCYGKCD-UHFFFAOYSA-N 0 0 427.910 2.087 50 30 IEEARN CCN(CC)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009488729 562971831 /nfs/dbraw/zinc/97/18/31/562971831.db2.gz ZJROHENWEBCPKV-RNEKCMENSA-N 0 0 437.587 2.313 50 30 IEEARN COc1ccc(OC)c(NC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1 ZINC000009529996 562972949 /nfs/dbraw/zinc/97/29/49/562972949.db2.gz GPBSAGOWTROENY-AEFFLSMTSA-N 0 0 447.538 2.446 50 30 IEEARN COc1ccc(OC)c(NC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1 ZINC000009529997 562972950 /nfs/dbraw/zinc/97/29/50/562972950.db2.gz GPBSAGOWTROENY-WMZOPIPTSA-N 0 0 447.538 2.446 50 30 IEEARN Cc1ccc(CCNC(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 ZINC000009860536 562977618 /nfs/dbraw/zinc/97/76/18/562977618.db2.gz XELXKGWYBRYUJB-VQTJNVASSA-N 0 0 443.594 2.386 50 30 IEEARN C=CCOC(=O)C1C(C)=Nc2nc(SCC(=O)OC)nn2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000009427244 568818991 /nfs/dbraw/zinc/81/89/91/568818991.db2.gz KCMGSEWCCJOALS-MRXNPFEDSA-N 0 0 445.457 2.470 50 30 IEEARN C#CC(=O)N(c1ccc(OC)cc1OC)[C@@H](C(=O)NCC(=O)OCC)c1cccs1 ZINC000203744944 568850950 /nfs/dbraw/zinc/85/09/50/568850950.db2.gz AHOOZADJPNUFOQ-HXUWFJFHSA-N 0 0 430.482 2.152 50 30 in-vitro IEEARN C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc3ccc(S(=O)(=O)N(C)CCC#N)cc3c2O)C1 ZINC000006296591 568882355 /nfs/dbraw/zinc/88/23/55/568882355.db2.gz JHPBHRPXXTWBEB-HUUCEWRRSA-N 0 0 430.530 2.180 50 30 IEEARN N#Cc1nc(-c2ccco2)oc1N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000026820616 568917413 /nfs/dbraw/zinc/91/74/13/568917413.db2.gz ZUQMEUGWXPNWKO-UHFFFAOYSA-N 0 0 429.414 2.225 50 30 IEEARN COCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@@H]12 ZINC000169681815 568992633 /nfs/dbraw/zinc/99/26/33/568992633.db2.gz CPMLUEKTCKHYHM-UGKGYDQZSA-N 0 0 435.484 2.097 50 30 IEEARN COc1ccc(C=NN2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)cc1 ZINC000252600466 569193417 /nfs/dbraw/zinc/19/34/17/569193417.db2.gz DRLYVZNTGWGBBO-UHFFFAOYSA-N 0 0 443.573 2.421 50 30 IEEARN Cc1c(N2C(=O)CSC2=NN=C2c3ccccc3NC2=O)c(=O)n(-c2ccccc2)n1C ZINC000252632971 569205025 /nfs/dbraw/zinc/20/50/25/569205025.db2.gz VYLWNDBRMGSTBG-UHFFFAOYSA-N 0 0 446.492 2.277 50 30 IEEARN C[C@@H](CO)N(/N=C/c1cc(Br)ccc1O)C1=NS(=O)(=O)c2ccccc21 ZINC000027527401 569263188 /nfs/dbraw/zinc/26/31/88/569263188.db2.gz YHIUNASSSRIDOX-LOMXTUQMSA-N 0 0 438.303 2.321 50 30 IEEARN CC(C)Cn1c(N=NCc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000253531499 569283957 /nfs/dbraw/zinc/28/39/57/569283957.db2.gz BJJBVQPBSKSDES-UHFFFAOYSA-N 0 0 435.282 2.406 50 30 IEEARN CC(=O)OCC(=O)[C@]1(O)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C ZINC000253697093 569284560 /nfs/dbraw/zinc/28/45/60/569284560.db2.gz AKUJBENLRBOFTD-LVVQKLKRSA-N 0 0 434.504 2.467 50 30 IEEARN CCCn1c2ccccc2n(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1=O ZINC000012993421 569305960 /nfs/dbraw/zinc/30/59/60/569305960.db2.gz JTHISHDDEKKRCS-UHFFFAOYSA-N 0 0 439.541 2.049 50 30 IEEARN CCn1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000254439690 569332555 /nfs/dbraw/zinc/33/25/55/569332555.db2.gz XEDXHUWLZAYPHS-UHFFFAOYSA-N 0 0 432.484 2.479 50 30 IEEARN COc1cccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000020219558 569356871 /nfs/dbraw/zinc/35/68/71/569356871.db2.gz RFXBNMISOVTKOR-NRFANRHFSA-N 0 0 437.496 2.391 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c([O-])c1 ZINC000020309638 569359792 /nfs/dbraw/zinc/35/97/92/569359792.db2.gz VJIQMIYJLYSTED-IBGZPJMESA-N 0 0 441.440 2.449 50 30 IEEARN C[C@@H]1CN(C(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)[C@@H](C)CN1C(=O)OC(C)(C)C ZINC000095459271 569369309 /nfs/dbraw/zinc/36/93/09/569369309.db2.gz VGRHDEWUPJAWOQ-JKSUJKDBSA-N 0 0 435.546 2.329 50 30 IEEARN N#CCSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N21 ZINC000002968571 569433168 /nfs/dbraw/zinc/43/31/68/569433168.db2.gz WYPVAZQEQCFKEX-INIZCTEOSA-N 0 0 447.476 2.337 50 30 IEEARN N#CCSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N21 ZINC000002968573 569433178 /nfs/dbraw/zinc/43/31/78/569433178.db2.gz WYPVAZQEQCFKEX-MRXNPFEDSA-N 0 0 447.476 2.337 50 30 IEEARN C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)cc2C1=O ZINC000003522619 569453302 /nfs/dbraw/zinc/45/33/02/569453302.db2.gz BBHHSLNPFKBHPV-ZDUSSCGKSA-N 0 0 436.420 2.059 50 30 IEEARN Cc1nnc(N2CCN(C(=O)[C@H](NC(=O)c3ccc(F)cc3)C(C)C)CC2)c(C#N)c1C ZINC000058439618 569454753 /nfs/dbraw/zinc/45/47/53/569454753.db2.gz SLOYISNXZXOCOP-HXUWFJFHSA-N 0 0 438.507 2.207 50 30 IEEARN CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cc1 ZINC000008707209 569470538 /nfs/dbraw/zinc/47/05/38/569470538.db2.gz LIAVYICWVWDINJ-DEOSSOPVSA-N 0 0 447.495 2.446 50 30 IEEARN C=CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2ccc(Br)cc2)n(C)c1=O ZINC000008725104 569472077 /nfs/dbraw/zinc/47/20/77/569472077.db2.gz SIXJUWTVMZWNNJ-UHFFFAOYSA-N 0 0 443.305 2.241 50 30 IEEARN COc1cccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000008901307 569484289 /nfs/dbraw/zinc/48/42/89/569484289.db2.gz BMZAYSUMBLYOAK-MRJHHRETSA-N 0 0 437.496 2.234 50 30 IEEARN O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000008974452 569492878 /nfs/dbraw/zinc/49/28/78/569492878.db2.gz HLQVODBTNRTSEF-DJCGZYENSA-N 0 0 446.506 2.096 50 30 IEEARN Cc1oc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1S(=O)(=O)N1CCCCCC1 ZINC000040286721 569498113 /nfs/dbraw/zinc/49/81/13/569498113.db2.gz OXDULQXQFALXPM-UHFFFAOYSA-N 0 0 433.534 2.431 50 30 IEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009045745 569498120 /nfs/dbraw/zinc/49/81/20/569498120.db2.gz JDQNXTADTNCMJZ-WOOAAIBNSA-N 0 0 441.440 2.332 50 30 IEEARN COc1ccccc1CN1/C(=N/C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000009187044 569510254 /nfs/dbraw/zinc/51/02/54/569510254.db2.gz QDAWNXMJVRJHHS-AEPNEWLMSA-N 0 0 446.550 2.371 50 30 IEEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@H]1CC(=O)N(c2ccccc2OC)C1 ZINC000009283929 569518983 /nfs/dbraw/zinc/51/89/83/569518983.db2.gz DMXCOXPOXPCCJW-GFCCVEGCSA-N 0 0 443.481 2.484 50 30 IEEARN CC(=O)Nc1ccc(C(C)N=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1 ZINC000009296681 569520515 /nfs/dbraw/zinc/52/05/15/569520515.db2.gz KTKNVVZILBGRJE-JVWAILMASA-N 0 0 438.536 2.493 50 30 IEEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)CN3C(=O)c4ccccc4C3=O)sc2C1 ZINC000009347625 569524261 /nfs/dbraw/zinc/52/42/61/569524261.db2.gz APNZNHZXYIOIAT-UHFFFAOYSA-N 0 0 438.465 2.369 50 30 IEEARN Cc1cc(C)nc(-n2ncc3c2nc(SCC(=O)Nc2ccccc2C#N)[nH]c3=O)n1 ZINC000009349216 569524679 /nfs/dbraw/zinc/52/46/79/569524679.db2.gz CCJJTXUOKKZGEB-UHFFFAOYSA-N 0 0 432.469 2.118 50 30 IEEARN Cc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1C ZINC000009351632 569524859 /nfs/dbraw/zinc/52/48/59/569524859.db2.gz VHTBIAFJCQAYRD-INIZCTEOSA-N 0 0 429.498 2.414 50 30 IEEARN COc1ccccc1N1/C(=N/C(=O)c2ccc3c(c2)OCO3)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000009422780 569532882 /nfs/dbraw/zinc/53/28/82/569532882.db2.gz VKCVQDZGGGLNHL-LIJJDDRGSA-N 0 0 446.506 2.339 50 30 IEEARN COc1ccc(CN2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000009448508 569536056 /nfs/dbraw/zinc/53/60/56/569536056.db2.gz UFZNPJUDDKYVGL-HTZASDLASA-N 0 0 426.560 2.347 50 30 IEEARN COc1cc(C(C)N=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)ccc1O ZINC000009464015 569537595 /nfs/dbraw/zinc/53/75/95/569537595.db2.gz HGISOXCOMLFDBZ-AFUMVMLFSA-N 0 0 448.483 2.032 50 30 IEEARN Cc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009470148 569538833 /nfs/dbraw/zinc/53/88/33/569538833.db2.gz ZRLMIGZJDHBLQW-LJQANCHMSA-N 0 0 426.425 2.490 50 30 IEEARN CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CCOC ZINC000009557011 569546863 /nfs/dbraw/zinc/54/68/63/569546863.db2.gz FDBZSDLIGICVHH-XMMPIXPASA-N 0 0 436.464 2.441 50 30 IEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@]12c1ccccc1N(C)C2=O ZINC000009557216 569546900 /nfs/dbraw/zinc/54/69/00/569546900.db2.gz PKSSLOBCJQRYBS-HWRSSNJWSA-N 0 0 448.475 2.365 50 30 IEEARN COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1 ZINC000009579785 569548571 /nfs/dbraw/zinc/54/85/71/569548571.db2.gz NKFYELFZYBBPRR-HXUWFJFHSA-N 0 0 444.539 2.356 50 30 IEEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000009580831 569548868 /nfs/dbraw/zinc/54/88/68/569548868.db2.gz YZWCKPQXDRTWHX-BSJFBBQISA-N 0 0 430.507 2.259 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)[C@@H]1CCCO1 ZINC000009581044 569549145 /nfs/dbraw/zinc/54/91/45/569549145.db2.gz WJGSJRXISYOYFK-MIXPVSJYSA-N 0 0 445.360 2.230 50 30 IEEARN C=CCSc1nnc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)s1 ZINC000009584099 569549340 /nfs/dbraw/zinc/54/93/40/569549340.db2.gz UMMZJMUCFZZEMP-UHFFFAOYSA-N 0 0 444.535 2.229 50 30 IEEARN COCCCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc(C#N)c3)cc2C1=O ZINC000009700743 569561273 /nfs/dbraw/zinc/56/12/73/569561273.db2.gz QGSQZDMJUXWIJT-CQSZACIVSA-N 0 0 435.436 2.375 50 30 IEEARN N#Cc1ccccc1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 ZINC000009743053 569565398 /nfs/dbraw/zinc/56/53/98/569565398.db2.gz WTEGRFBAMKZUIY-SFHVURJKSA-N 0 0 440.525 2.246 50 30 IEEARN N#Cc1c2n(c(=O)n(CC(=O)N(CCc3ccccc3)Cc3cccs3)c1=O)CCC2 ZINC000009781255 569567551 /nfs/dbraw/zinc/56/75/51/569567551.db2.gz JDFZBOHNOAKGLG-UHFFFAOYSA-N 0 0 434.521 2.161 50 30 IEEARN C=CCNc1nc(C(=O)O[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cs1 ZINC000010136696 569578092 /nfs/dbraw/zinc/57/80/92/569578092.db2.gz YAEOZXFVDKKRBH-SECBINFHSA-N 0 0 442.419 2.459 50 30 IEEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000018068001 569582765 /nfs/dbraw/zinc/58/27/65/569582765.db2.gz ZIJVXICOKDKWDP-AFUMVMLFSA-N 0 0 447.455 2.410 50 30 IEEARN NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)C(=NN=c2[nH]c3ccccc3s2)C1=O ZINC000016677195 569583130 /nfs/dbraw/zinc/58/31/30/569583130.db2.gz QIXAHCGRIZKPTF-ZHZULCJRSA-N 0 0 425.455 2.463 50 30 IEEARN C#CCN1C(=O)[C@]2(CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc32)c2cccc(C)c21 ZINC000095472506 518266746 /nfs/dbraw/zinc/26/67/46/518266746.db2.gz DQSGFRFMQSKXTE-HSZRJFAPSA-N 0 0 438.451 2.413 50 30 IEEARN C#CCNC(=O)c1ccccc1NCC(=O)Nc1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000040149502 518288435 /nfs/dbraw/zinc/28/84/35/518288435.db2.gz LGTTVEIFQIQXNY-UHFFFAOYSA-N 0 0 442.541 2.131 50 30 IEEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)cc1OC ZINC000046016789 518328375 /nfs/dbraw/zinc/32/83/75/518328375.db2.gz XHCLXUYGLJNXQC-HNNXBMFYSA-N 0 0 429.440 2.113 50 30 IEEARN C#Cc1cccc(NC(=O)CNC(=O)[C@H](CCSC)NC(=O)COc2ccccc2)c1 ZINC000040152003 518362898 /nfs/dbraw/zinc/36/28/98/518362898.db2.gz XGUSAZSFTAOFHG-FQEVSTJZSA-N 0 0 439.537 2.040 50 30 IEEARN CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O ZINC000071788002 518830272 /nfs/dbraw/zinc/83/02/72/518830272.db2.gz IQVLXQGNLCPZCL-ZDUSSCGKSA-N 0 0 443.497 2.182 50 30 IEEARN C=CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccccc1C(F)(F)F ZINC000009827528 518901229 /nfs/dbraw/zinc/90/12/29/518901229.db2.gz SHMJANXWZKSOOI-UHFFFAOYSA-N 0 0 428.436 2.427 50 30 IEEARN C=CCNC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)CC(C)(C)C)CC1 ZINC000036211654 518928173 /nfs/dbraw/zinc/92/81/73/518928173.db2.gz XSJUSMJECBJHPL-OAQYLSRUSA-N 0 0 443.544 2.491 50 30 IEEARN C=CCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(Cc2ccc(OC)cc2)c1=N ZINC000100870880 518932673 /nfs/dbraw/zinc/93/26/73/518932673.db2.gz WXBPNZLZBJRVQP-UHFFFAOYSA-N 0 0 429.480 2.410 50 30 IEEARN C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2ccccc2O1 ZINC000038855808 518941756 /nfs/dbraw/zinc/94/17/56/518941756.db2.gz XOJCHZRXCXKEID-LJQANCHMSA-N 0 0 429.498 2.158 50 30 IEEARN C=CCOC[C@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)CC(C)C ZINC000036207171 518996381 /nfs/dbraw/zinc/99/63/81/518996381.db2.gz SMKLVZXDOSKTSW-OAHLLOKOSA-N 0 0 437.562 2.491 50 30 IEEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000009582872 519192349 /nfs/dbraw/zinc/19/23/49/519192349.db2.gz WCWVLRGZTSMPBH-UHFFFAOYSA-N 0 0 443.554 2.433 50 30 IEEARN C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1[C@H](C)NC(=O)c1ccco1 ZINC000009615113 519227428 /nfs/dbraw/zinc/22/74/28/519227428.db2.gz DGFXTHAMFMENGA-JTQLQIEISA-N 0 0 433.519 2.439 50 30 IEEARN C=CCn1c(SCC2=C(C(=O)OCC)CNC(=O)N2)nnc1-c1ccc(OC)cc1 ZINC000021337171 519233901 /nfs/dbraw/zinc/23/39/01/519233901.db2.gz IWDKRTOXWBQTHU-UHFFFAOYSA-N 0 0 429.502 2.362 50 30 IEEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2C#N)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000012775057 519258382 /nfs/dbraw/zinc/25/83/82/519258382.db2.gz WQUMNQMBEQSGCI-HIFRSBDPSA-N 0 0 431.543 2.357 50 30 IEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1c(OC)cccc1OC ZINC000100874862 519262623 /nfs/dbraw/zinc/26/26/23/519262623.db2.gz QKJUYJXLNFLAHV-VZCXRCSSSA-N 0 0 433.511 2.295 50 30 IEEARN CCOC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000020647951 520407309 /nfs/dbraw/zinc/40/73/09/520407309.db2.gz DGCIYSRSCSLRED-UHFFFAOYSA-N 0 0 438.484 2.276 50 30 IEEARN CCCCNC(=O)[C@H]1CC[C@H](C)N(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1 ZINC000058209301 520679016 /nfs/dbraw/zinc/67/90/16/520679016.db2.gz OZLOLILGISDPOB-WMZOPIPTSA-N 0 0 434.562 2.036 50 30 IEEARN CCOC(=O)CN1C(C(=O)c2ccccc2)=C(OC(C)=O)c2ccccc2S1(=O)=O ZINC000021173517 520775673 /nfs/dbraw/zinc/77/56/73/520775673.db2.gz YRRMRVNRKIULSV-UHFFFAOYSA-N 0 0 429.450 2.369 50 30 IEEARN CCN(CC)S(=O)(=O)c1ccc([C@H](C#N)C(=O)Nc2ccccc2C(=O)OC)nc1 ZINC000095455165 520809341 /nfs/dbraw/zinc/80/93/41/520809341.db2.gz ZMHNVAAWMNZVSS-INIZCTEOSA-N 0 0 430.486 2.145 50 30 IEEARN CCN(CC)S(=O)(=O)c1ccc([C@@H](C#N)C(=O)Nc2ccccc2C(=O)OC)nc1 ZINC000095455164 520810389 /nfs/dbraw/zinc/81/03/89/520810389.db2.gz ZMHNVAAWMNZVSS-MRXNPFEDSA-N 0 0 430.486 2.145 50 30 IEEARN CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102719548 521264623 /nfs/dbraw/zinc/26/46/23/521264623.db2.gz LBYQSILYMMGUAU-NHFXJNLRSA-N 0 0 426.469 2.432 50 30 IEEARN CCN1CCN(c2nc(N3CCOCC3)c3c(c2C#N)CCN(Cc2ccccc2)C3)CC1 ZINC000020503860 521701123 /nfs/dbraw/zinc/70/11/23/521701123.db2.gz JPZQPADGEZFOJX-UHFFFAOYSA-N 0 0 446.599 2.490 50 30 IEEARN CCN1CCN(c2ncc(Cl)c(C(=O)[C@@H](C#N)c3nc4ccccc4c(=O)[nH]3)n2)CC1 ZINC000036413068 521701816 /nfs/dbraw/zinc/70/18/16/521701816.db2.gz OBFJKSVZAZRHSL-CQSZACIVSA-N 0 0 437.891 2.411 50 30 IEEARN CN(C)S(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)ccc1Cl ZINC000012892816 521968730 /nfs/dbraw/zinc/96/87/30/521968730.db2.gz MCVNCLMIOUWOLA-UHFFFAOYSA-N 0 0 446.960 2.420 50 30 IEEARN COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC2(C#N)CCCCC2)CC1 ZINC000089407004 522287975 /nfs/dbraw/zinc/28/79/75/522287975.db2.gz ZZLFAVQVOSHWHF-UHFFFAOYSA-N 0 0 433.530 2.217 50 30 IEEARN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)cc1 ZINC000012437112 523449887 /nfs/dbraw/zinc/44/98/87/523449887.db2.gz YAUKQBTUZFRWLF-ZMOGYAJESA-N 0 0 432.484 2.245 50 30 IEEARN COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCO3)cc1 ZINC000009409584 523546072 /nfs/dbraw/zinc/54/60/72/523546072.db2.gz PXFVBHGQEHITAO-DJCGZYENSA-N 0 0 446.506 2.339 50 30 IEEARN CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CCOCC3)ccc21 ZINC000022734918 523865372 /nfs/dbraw/zinc/86/53/72/523865372.db2.gz YIAXKSMSMUNPLI-HSZRJFAPSA-N 0 0 447.539 2.069 50 30 IEEARN COc1ccc(CN2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000009450753 524018129 /nfs/dbraw/zinc/01/81/29/524018129.db2.gz RMAZZUUXNXXLIX-IVMUMDBHSA-N 0 0 426.560 2.347 50 30 IEEARN C[C@@H]1CCCCN1C(=O)CN1CCN(CC(=O)Nc2ccccc2SCC#N)CC1 ZINC000022917112 524089322 /nfs/dbraw/zinc/08/93/22/524089322.db2.gz AQZUYFVPTODKDE-GOSISDBHSA-N 0 0 429.590 2.259 50 30 IEEARN COc1ccccc1CN1/C(=N/C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000013557698 524444668 /nfs/dbraw/zinc/44/46/68/524444668.db2.gz QDAWNXMJVRJHHS-IBSNTXEOSA-N 0 0 446.550 2.371 50 30 IEEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(O)C(=O)N1CCOCCO ZINC000009425061 524746679 /nfs/dbraw/zinc/74/66/79/524746679.db2.gz XOECCYUIILHZLW-LJQANCHMSA-N 0 0 442.424 2.191 50 30 IEEARN Cc1ccc(Cn2c(NN=Cc3cccc([N+](=O)[O-])c3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000009069062 524767143 /nfs/dbraw/zinc/76/71/43/524767143.db2.gz WFAMSKOXXAFASQ-FSJBWODESA-N 0 0 447.455 2.145 50 30 IEEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1 ZINC000104228711 525213251 /nfs/dbraw/zinc/21/32/51/525213251.db2.gz STDJNMNWJFHIQK-YDJIHCHBSA-N 0 0 442.468 2.051 50 30 IEEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1OC ZINC000009424784 525225686 /nfs/dbraw/zinc/22/56/86/525225686.db2.gz VLSUDMSVSMBDFT-GOSISDBHSA-N 0 0 433.482 2.353 50 30 IEEARN CS(=O)(=O)c1ccc(S(=O)(=O)N(CCC#N)CC(F)(F)F)c(Br)c1 ZINC000225401083 525262960 /nfs/dbraw/zinc/26/29/60/525262960.db2.gz ARNWEBPKCPSXHO-UHFFFAOYSA-N 0 0 449.270 2.319 50 30 IEEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1 ZINC000008465365 525383337 /nfs/dbraw/zinc/38/33/37/525383337.db2.gz STDJNMNWJFHIQK-NHFXJNLRSA-N 0 0 442.468 2.051 50 30 IEEARN C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O ZINC000022297347 525892015 /nfs/dbraw/zinc/89/20/15/525892015.db2.gz ZRGPILZYBYIJQM-FQEVSTJZSA-N 0 0 426.816 2.346 50 30 IEEARN C[C@H](C(=O)N(CCC#N)c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000014043132 525946951 /nfs/dbraw/zinc/94/69/51/525946951.db2.gz YUHGPAHCQUTLTJ-HXUWFJFHSA-N 0 0 440.569 2.469 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F ZINC000013687775 526482605 /nfs/dbraw/zinc/48/26/05/526482605.db2.gz OTFDUIKPLHJGMB-HXUWFJFHSA-N 0 0 442.491 2.466 50 30 IEEARN N#Cc1c2c(c3nncn3c1NCCCN1CCOCC1)CN(Cc1ccccc1)CC2 ZINC000020677872 526531566 /nfs/dbraw/zinc/53/15/66/526531566.db2.gz ZHGNUGDWTCKISA-UHFFFAOYSA-N 0 0 431.544 2.293 50 30 IEEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 ZINC000012797378 526634772 /nfs/dbraw/zinc/63/47/72/526634772.db2.gz MYXJATOUDAKXEG-UHFFFAOYSA-N 0 0 428.253 2.308 50 30 IEEARN Cn1c2nc(N=NC=CCc3ccc([N+](=O)[O-])o3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000013231910 527120059 /nfs/dbraw/zinc/12/00/59/527120059.db2.gz AEQJBSUYTZUXOQ-OGMQXUJQSA-N 0 0 449.427 2.094 50 30 IEEARN Cn1c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000008916449 527120133 /nfs/dbraw/zinc/12/01/33/527120133.db2.gz DFVVOBWOZNCTOF-LPYMAVHISA-N 0 0 433.428 2.020 50 30 IEEARN O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035388232 527235500 /nfs/dbraw/zinc/23/55/00/527235500.db2.gz XMTODQWUUZBOLH-UHFFFAOYSA-N 0 0 440.525 2.465 50 30 IEEARN O=c1ccc2cc(S(=O)(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)ccc2o1 ZINC000022903065 527488473 /nfs/dbraw/zinc/48/84/73/527488473.db2.gz QCHCGOPCPCDZHN-UHFFFAOYSA-N 0 0 447.494 2.064 50 30 IEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1 ZINC000013684766 527607842 /nfs/dbraw/zinc/60/78/42/527607842.db2.gz IUMOPESCVWHCFF-FQEVSTJZSA-N 0 0 442.491 2.087 50 30 IEEARN COCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2OC)c2nc3ccccc3nc21 ZINC000002252855 555762668 /nfs/dbraw/zinc/76/26/68/555762668.db2.gz XDTKXCMGGMUZGC-LGJNPRDNSA-N 0 0 448.483 2.442 50 30 IEEARN C=CCNC(=O)N1CCc2nc(N3CCN(c4ccc(C)cc4)CC3)nc(N(C)C)c2C1 ZINC000034676810 555794723 /nfs/dbraw/zinc/79/47/23/555794723.db2.gz PAZKDZQXXWFJOX-UHFFFAOYSA-N 0 0 435.576 2.431 50 30 IEEARN O=S(=O)(N=C1CCCN1)c1cccc(NC(=S)NCc2ccc3c(c2)OCO3)c1 ZINC000034863170 555925180 /nfs/dbraw/zinc/92/51/80/555925180.db2.gz PHICZJJPZGYVCU-UHFFFAOYSA-N 0 0 432.527 2.373 50 30 IEEARN CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000003882041 555950906 /nfs/dbraw/zinc/95/09/06/555950906.db2.gz YNDXUCZADRHECN-GPSQPDJPSA-N 0 0 434.504 2.419 50 30 IEEARN CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000004097308 555961929 /nfs/dbraw/zinc/96/19/29/555961929.db2.gz POPFMWWJOGLOIF-XWCQMRHXSA-N 0 0 436.520 2.499 50 30 fda IEEARN CC(=O)Nc1ccc([C@@H](O)C(=NNC(N)=S)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 ZINC000005398664 556050742 /nfs/dbraw/zinc/05/07/42/556050742.db2.gz VJVZKOODAXASNT-WZJLVRHISA-N 0 0 444.904 2.218 50 30 IEEARN CSCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)o1 ZINC000002720227 556126511 /nfs/dbraw/zinc/12/65/11/556126511.db2.gz NAKZGWGRBJVXDL-UHFFFAOYSA-N 0 0 434.503 2.003 50 30 IEEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)c1 ZINC000009425131 556289874 /nfs/dbraw/zinc/28/98/74/556289874.db2.gz IICVRPFYKKAUTP-GOSISDBHSA-N 0 0 433.482 2.353 50 30 IEEARN CCOC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009926618 556316969 /nfs/dbraw/zinc/31/69/69/556316969.db2.gz JVUPSTHGAKXGNG-SFHVURJKSA-N 0 0 426.469 2.057 50 30 IEEARN CC(=O)N1CCN(c2ccc(C(=O)NCc3ccc(C#N)cc3F)cc2[N+](=O)[O-])CC1 ZINC000072275792 556456334 /nfs/dbraw/zinc/45/63/34/556456334.db2.gz UMXNWTSNEBGLJB-UHFFFAOYSA-N 0 0 425.420 2.204 50 30 IEEARN CCN(CC)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000015894435 556561903 /nfs/dbraw/zinc/56/19/03/556561903.db2.gz ZJROHENWEBCPKV-XONKTAOPSA-N 0 0 437.587 2.313 50 30 IEEARN COc1ccc(CCN2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000100555186 556619140 /nfs/dbraw/zinc/61/91/40/556619140.db2.gz KUGUJRMVDRFOKL-LFKKDODXSA-N 0 0 440.587 2.389 50 30 IEEARN COCCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccccc1 ZINC000017251526 556674197 /nfs/dbraw/zinc/67/41/97/556674197.db2.gz CEMKKXYPSZJDSX-LJQANCHMSA-N 0 0 444.509 2.162 50 30 IEEARN CC#CC(=O)N1CCc2c(sc(S(=O)(=O)NCC3CCCCC3)c2C(=O)OC)C1 ZINC000299782913 556695613 /nfs/dbraw/zinc/69/56/13/556695613.db2.gz WINDPLCMPFMXJL-UHFFFAOYSA-N 0 0 438.571 2.301 50 30 IEEARN COc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1S(=O)(=O)N(C)C ZINC000013724762 556717081 /nfs/dbraw/zinc/71/70/81/556717081.db2.gz MPKUVZOYSUPHSE-UHFFFAOYSA-N 0 0 430.490 2.171 50 30 IEEARN N#Cc1nccnc1N1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1 ZINC000206606293 556799607 /nfs/dbraw/zinc/79/96/07/556799607.db2.gz QGNLZCOTOZOSAE-UHFFFAOYSA-N 0 0 442.364 2.367 50 30 IEEARN CCn1c(N=NC=C(Cl)Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000033145662 556877769 /nfs/dbraw/zinc/87/77/69/556877769.db2.gz KMZWXZPDRSTDCY-HKXUYCNZSA-N 0 0 431.840 2.039 50 30 biogenic IEEARN COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O ZINC000020082143 556979070 /nfs/dbraw/zinc/97/90/70/556979070.db2.gz XMAPQOCYVLLQFZ-HXUWFJFHSA-N 0 0 442.468 2.294 50 30 IEEARN C=CCOc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000023081800 556998177 /nfs/dbraw/zinc/99/81/77/556998177.db2.gz GAHBQOSIPWYDJD-UHFFFAOYSA-N 0 0 431.470 2.306 50 30 IEEARN COc1ccc(NC(=NC(=O)c2ccc(F)cc2)NCCN2CCOCC2)cc1OC ZINC000046134971 557041596 /nfs/dbraw/zinc/04/15/96/557041596.db2.gz LPNHHOQPOUYJHY-UHFFFAOYSA-N 0 0 430.480 2.373 50 30 IEEARN CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)Nc4ccc(C#N)cc4)cc32)no1 ZINC000046145584 557043907 /nfs/dbraw/zinc/04/39/07/557043907.db2.gz JUQSMQYXMGWUPN-UHFFFAOYSA-N 0 0 439.453 2.230 50 30 IEEARN CC(=O)/N=C1/NC(=O)/C(=C\c2ccc(OC(C)=O)c(I)c2)S1 ZINC000033286667 557063861 /nfs/dbraw/zinc/06/38/61/557063861.db2.gz KKSDLWWNBMJHSI-WUXMJOGZSA-N 0 0 430.223 2.323 50 30 IEEARN COc1ccc(C)cc1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000014896584 557077106 /nfs/dbraw/zinc/07/71/06/557077106.db2.gz UNEXZZKMZNMWLK-CSKARUKUSA-N 0 0 425.510 2.422 50 30 IEEARN C[C@@H](OC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000018434905 557119639 /nfs/dbraw/zinc/11/96/39/557119639.db2.gz PHFDOJVDQBBUSZ-DOMZBBRYSA-N 0 0 439.559 2.183 50 30 IEEARN CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O ZINC000024768245 557134895 /nfs/dbraw/zinc/13/48/95/557134895.db2.gz JIPDHYIHPUWUMV-XMMPIXPASA-N 0 0 442.479 2.170 50 30 IEEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@]23c2ccccc2N(C)C3=O)cc1F ZINC000024147304 557138894 /nfs/dbraw/zinc/13/88/94/557138894.db2.gz YLAUPUVTAPHFAC-DEOSSOPVSA-N 0 0 437.471 2.405 50 30 IEEARN NC(=O)CN1C(C(=O)c2ccccc2)=C(N2CCCCC2)c2ccccc2S1(=O)=O ZINC000000779488 557174649 /nfs/dbraw/zinc/17/46/49/557174649.db2.gz QXFANVNAEKDBFY-UHFFFAOYSA-N 0 0 425.510 2.214 50 30 IEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cc(OC)cc(OC)c1 ZINC000100874616 557196767 /nfs/dbraw/zinc/19/67/67/557196767.db2.gz XDAWZNZPMOXTTI-VZCXRCSSSA-N 0 0 433.511 2.295 50 30 IEEARN O=C(NC1=C(NCCCN2CCOCC2)C(=O)c2ccccc2C1=O)c1cccs1 ZINC000025326413 557204092 /nfs/dbraw/zinc/20/40/92/557204092.db2.gz RVSILDVFJXNEBJ-UHFFFAOYSA-N 0 0 425.510 2.081 50 30 IEEARN Cn1c2nc(N=NCc3ccc([N+](=O)[O-])cc3)n(CCc3ccccc3)c2c(=O)n(C)c1=O ZINC000025540156 557213712 /nfs/dbraw/zinc/21/37/12/557213712.db2.gz PSFYVTGDPMBSLG-OEAKJJBVSA-N 0 0 447.455 2.031 50 30 IEEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCc2ncn(C)n2)C[C@H]1C ZINC000604404779 557247822 /nfs/dbraw/zinc/24/78/22/557247822.db2.gz RSWDZPHGFYGBEZ-SBKAZYGRSA-N 0 0 432.864 2.082 50 30 biogenic IEEARN CCN(CC)c1ccc(N2/C(=N\C(=O)COC)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319303 557273222 /nfs/dbraw/zinc/27/32/22/557273222.db2.gz FJYIXYFSMHGQTP-YTLYVFJMSA-N 0 0 425.576 2.089 50 30 IEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N(C2=CCCCC2)C2CC2)CC1 ZINC000014140391 557309596 /nfs/dbraw/zinc/30/95/96/557309596.db2.gz DUDKOASNNTWLOJ-UHFFFAOYSA-N 0 0 428.558 2.313 50 30 IEEARN C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O ZINC000002837906 557323739 /nfs/dbraw/zinc/32/37/39/557323739.db2.gz ZUDLBUYDNJYCJP-UHFFFAOYSA-N 0 0 431.514 2.406 50 30 IEEARN N#Cc1ccccc1S(=O)(=O)NCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000014246527 557327776 /nfs/dbraw/zinc/32/77/76/557327776.db2.gz CCRYWWLMEDZVCQ-GOSISDBHSA-N 0 0 441.509 2.362 50 30 IEEARN COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)NC1CC1 ZINC000014246382 557328050 /nfs/dbraw/zinc/32/80/50/557328050.db2.gz ZLWMMZDVCHKDPM-ZDUSSCGKSA-N 0 0 443.481 2.192 50 30 IEEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c(C)n1 ZINC000102735750 557373284 /nfs/dbraw/zinc/37/32/84/557373284.db2.gz XVMPWMBWIIRAKO-LFVOPCPISA-N 0 0 442.541 2.299 50 30 IEEARN COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102716140 557375025 /nfs/dbraw/zinc/37/50/25/557375025.db2.gz HITKLSXATNTMCT-NHFXJNLRSA-N 0 0 438.480 2.465 50 30 IEEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1 ZINC000102742150 557376404 /nfs/dbraw/zinc/37/64/04/557376404.db2.gz FIRKZUAQQCXIJW-LFVOPCPISA-N 0 0 430.432 2.181 50 30 IEEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)c(C)n1 ZINC000102737830 557379907 /nfs/dbraw/zinc/37/99/07/557379907.db2.gz SWMZPPRDSQFSDB-JBCNATCCSA-N 0 0 436.512 2.237 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1C ZINC000102864069 557403502 /nfs/dbraw/zinc/40/35/02/557403502.db2.gz NGSUQVYOVGDNHG-MRJHHRETSA-N 0 0 437.496 2.153 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1C ZINC000102864073 557403530 /nfs/dbraw/zinc/40/35/30/557403530.db2.gz NGSUQVYOVGDNHG-JBCNATCCSA-N 0 0 437.496 2.153 50 30 IEEARN Cc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102890939 557405394 /nfs/dbraw/zinc/40/53/94/557405394.db2.gz UOKOTSHUAYUGHY-WOOAAIBNSA-N 0 0 426.425 2.334 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1F)c1cccc([N+](=O)[O-])c1 ZINC000102886029 557409466 /nfs/dbraw/zinc/40/94/66/557409466.db2.gz OIDRTGZOXLVDPE-SELCWUDQSA-N 0 0 430.388 2.165 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc(F)c1)c1cccc([N+](=O)[O-])c1 ZINC000102898046 557411196 /nfs/dbraw/zinc/41/11/96/557411196.db2.gz OUDJQVDXHIZPDA-GHNGSUTGSA-N 0 0 430.388 2.165 50 30 IEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c1 ZINC000102931940 557413102 /nfs/dbraw/zinc/41/31/02/557413102.db2.gz XQYXANHVZBFSPN-MRJHHRETSA-N 0 0 437.496 2.234 50 30 IEEARN N#Cc1c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)sc2c1CCCC2 ZINC000103067538 557418095 /nfs/dbraw/zinc/41/80/95/557418095.db2.gz KIOXOKUPQDBKEQ-KBPBESRZSA-N 0 0 429.498 2.155 50 30 IEEARN N#Cc1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c1 ZINC000008600956 562955191 /nfs/dbraw/zinc/95/51/91/562955191.db2.gz CZKRAOLOZOYFQJ-UHFFFAOYSA-N 0 0 438.509 2.164 50 30 IEEARN O=[N+]([O-])c1cc2c(cc1C=NN=c1nc(N3CCCC3)[nH]c(N3CCCC3)n1)OCO2 ZINC000008683113 562961854 /nfs/dbraw/zinc/96/18/54/562961854.db2.gz QNTUDZNWHLSFJH-RGVLZGJSSA-N 0 0 426.437 2.155 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F)[C@@H]1CCCO1 ZINC000008974740 562966425 /nfs/dbraw/zinc/96/64/25/562966425.db2.gz CFVLYUWEGWPWNV-QSNOUOESSA-N 0 0 434.461 2.486 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1)[C@@H]1CCCO1 ZINC000008994938 562966489 /nfs/dbraw/zinc/96/64/89/562966489.db2.gz ZQQMDVTXFHNMRT-MIXPVSJYSA-N 0 0 445.360 2.230 50 30 IEEARN C=CCn1c(SCC(=O)N([C@H](C)CC)[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O ZINC000009666155 562975029 /nfs/dbraw/zinc/97/50/29/562975029.db2.gz XOSQPFZFVQJPSG-HZPDHXFCSA-N 0 0 449.598 2.489 50 30 IEEARN CS(=O)(=O)c1ccccc1C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N ZINC000025164549 568645251 /nfs/dbraw/zinc/64/52/51/568645251.db2.gz NOAJPCWWMISORZ-UHFFFAOYSA-N 0 0 441.488 2.231 50 30 IEEARN CC(=O)Nc1cccc(NC(=O)C2C=CC(=NC(=O)N[C@H]3CCS(=O)(=O)C3)C=C2)c1 ZINC000334158662 568751167 /nfs/dbraw/zinc/75/11/67/568751167.db2.gz ZUCBNYLURPURDD-SFHVURJKSA-N 0 0 430.486 2.290 50 30 IEEARN CCOC(=O)C1(C(=O)OCC)c2ccccc2N(C(=O)OC)[C@@H]1C#CC(OCC)OCC ZINC000000988068 568832617 /nfs/dbraw/zinc/83/26/17/568832617.db2.gz YXJCROKKJBPDND-GOSISDBHSA-N 0 0 447.484 2.408 50 30 IEEARN COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1OC ZINC000006144039 568845849 /nfs/dbraw/zinc/84/58/49/568845849.db2.gz KYHXDUUMARTKQW-LJQANCHMSA-N 0 0 442.468 2.207 50 30 IEEARN N#C/C(C(=O)NCc1ccccc1)=c1/s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1 ZINC000006148124 568846759 /nfs/dbraw/zinc/84/67/59/568846759.db2.gz CTPTUOCCHDSAJK-HVXMNXMMSA-N 0 0 438.512 2.113 50 30 IEEARN Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c1C ZINC000016145532 568871747 /nfs/dbraw/zinc/87/17/47/568871747.db2.gz HLPZDTCIRVHYCK-UHFFFAOYSA-N 0 0 430.530 2.302 50 30 IEEARN C[C@@H](CNC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1 ZINC000016635240 568926818 /nfs/dbraw/zinc/92/68/18/568926818.db2.gz DZQIYFNRSCBVIO-RBUKOAKNSA-N 0 0 440.569 2.173 50 30 IEEARN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000169708914 569078370 /nfs/dbraw/zinc/07/83/70/569078370.db2.gz FYTVLKXIRDHQFJ-URFJDIBFSA-N 0 0 432.469 2.202 50 30 IEEARN CCOc1ccccc1[C@@H]1NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C2=C1C(=O)OC2 ZINC000169758187 569094338 /nfs/dbraw/zinc/09/43/38/569094338.db2.gz OGYORVSCKBJMMQ-NRFANRHFSA-N 0 0 432.436 2.473 50 30 IEEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(OC)cc1 ZINC000006936937 569111158 /nfs/dbraw/zinc/11/11/58/569111158.db2.gz PTKNJWJBRRRZKY-KRWDZBQOSA-N 0 0 425.485 2.392 50 30 IEEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(OC)cc1 ZINC000006936940 569111244 /nfs/dbraw/zinc/11/12/44/569111244.db2.gz PTKNJWJBRRRZKY-QGZVFWFLSA-N 0 0 425.485 2.392 50 30 IEEARN CCn1cnc2c1nc(N1CCN(C(=O)[C@H]3CCCO3)CC1)nc2Nc1cccc(C#N)c1 ZINC000170621900 569147795 /nfs/dbraw/zinc/14/77/95/569147795.db2.gz AVILMPYBZIPLEV-GOSISDBHSA-N 0 0 446.515 2.289 50 30 IEEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(C[C@H]3CCS(=O)(=O)C3)o1)CCC2 ZINC000010029256 569151928 /nfs/dbraw/zinc/15/19/28/569151928.db2.gz SWXDXGIUZOJEAD-SNVBAGLBSA-N 0 0 438.556 2.199 50 30 IEEARN CCOc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C(/C)Cl)cc1 ZINC000005921132 569187007 /nfs/dbraw/zinc/18/70/07/569187007.db2.gz RHMFVQDGCBRQCY-LNOVBOODSA-N 0 0 430.896 2.421 50 30 IEEARN COc1cc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)ccc1OCc1ccccc1 ZINC000066087616 569205541 /nfs/dbraw/zinc/20/55/41/569205541.db2.gz VZONORFCTJTQEP-UHFFFAOYSA-N 0 0 443.463 2.341 50 30 IEEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCCCC)[C@@]12c1ccccc1N(C)C2=O ZINC000002363383 569287823 /nfs/dbraw/zinc/28/78/23/569287823.db2.gz DRTCLMXIZUIJDT-HSZRJFAPSA-N 0 0 426.469 2.448 50 30 IEEARN CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000012992308 569305980 /nfs/dbraw/zinc/30/59/80/569305980.db2.gz XQSGIUGPGFIYRD-LJQANCHMSA-N 0 0 428.558 2.472 50 30 IEEARN CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2sccc2C#N)c1 ZINC000013128878 569311251 /nfs/dbraw/zinc/31/12/51/569311251.db2.gz YCPCLRQYFSLFOM-UHFFFAOYSA-N 0 0 427.891 2.319 50 30 IEEARN N#Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 ZINC000013137226 569311364 /nfs/dbraw/zinc/31/13/64/569311364.db2.gz AJMSFBXLHKFXHF-UHFFFAOYSA-N 0 0 439.449 2.425 50 30 IEEARN Cn1c2ccccc2c(C#N)c1CN(C(=O)CN1CCN(CCO)CC1)c1ccccc1 ZINC000020058111 569332866 /nfs/dbraw/zinc/33/28/66/569332866.db2.gz XEIRRACCZRVACT-UHFFFAOYSA-N 0 0 431.540 2.193 50 30 IEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000020102536 569333929 /nfs/dbraw/zinc/33/39/29/569333929.db2.gz OSWNHGHSTIBOEA-IBGZPJMESA-N 0 0 441.440 2.488 50 30 IEEARN C[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 ZINC000095459272 569369400 /nfs/dbraw/zinc/36/94/00/569369400.db2.gz VGRHDEWUPJAWOQ-HOTGVXAUSA-N 0 0 435.546 2.329 50 30 IEEARN COc1ccc(Br)cc1CN=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C ZINC000254492411 569376966 /nfs/dbraw/zinc/37/69/66/569376966.db2.gz UXMNTIQAECHWQO-UHFFFAOYSA-N 0 0 449.309 2.232 50 30 IEEARN N#Cc1cccnc1OC1CCN(C(=O)C[C@@H]2CSc3nc4c(c(=O)n32)CCC4)CC1 ZINC000096119271 569384708 /nfs/dbraw/zinc/38/47/08/569384708.db2.gz ARFUKSHFJDWUDY-OAHLLOKOSA-N 0 0 437.525 2.106 50 30 IEEARN C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3sc4c(c3C#N)CCC4)CC2)C1 ZINC000096126940 569385729 /nfs/dbraw/zinc/38/57/29/569385729.db2.gz APAHUNSJKFSESO-IRXDYDNUSA-N 0 0 443.617 2.169 50 30 IEEARN COc1cccc([C@H]2[C@@H](C(=O)N3CCN(c4ccc(C#N)nc4)CC3)CC(=O)N2C2CC2)c1 ZINC000225747001 569407918 /nfs/dbraw/zinc/40/79/18/569407918.db2.gz XTVFLZQIKQTMKK-UPVQGACJSA-N 0 0 445.523 2.363 50 30 IEEARN CCCCCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1O ZINC000003045715 569438618 /nfs/dbraw/zinc/43/86/18/569438618.db2.gz UBMOCKAVTMYMHL-UHFFFAOYSA-N 0 0 435.546 2.249 50 30 IEEARN N#Cc1c2n(nc(N3CCOCC3)n2-c2ccccc2)c(=O)nc1C(Cl)(Cl)Cl ZINC000003226855 569442192 /nfs/dbraw/zinc/44/21/92/569442192.db2.gz NOCGSKDXNXOSHH-UHFFFAOYSA-N 0 0 439.690 2.415 50 30 IEEARN CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)OCc2ccc(C#N)cc2)c1 ZINC000003262396 569443303 /nfs/dbraw/zinc/44/33/03/569443303.db2.gz VFEIUNKVIPCXEY-UHFFFAOYSA-N 0 0 429.498 2.062 50 30 IEEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(N)=O)c1 ZINC000003368195 569448219 /nfs/dbraw/zinc/44/82/19/569448219.db2.gz WEQPILNEBIYURK-UHFFFAOYSA-N 0 0 438.889 2.372 50 30 IEEARN Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 ZINC000008754596 569473867 /nfs/dbraw/zinc/47/38/67/569473867.db2.gz DBBHNZOMUZGXBG-UHFFFAOYSA-N 0 0 435.509 2.199 50 30 IEEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)cc1OC ZINC000008809414 569476553 /nfs/dbraw/zinc/47/65/53/569476553.db2.gz AHFTXDCJTPCLBA-WYMPLXKRSA-N 0 0 448.483 2.243 50 30 IEEARN COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000008817732 569476907 /nfs/dbraw/zinc/47/69/07/569476907.db2.gz ZZQDMYOSCYDGJN-NHFXJNLRSA-N 0 0 426.469 2.432 50 30 IEEARN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1 ZINC000008826939 569477650 /nfs/dbraw/zinc/47/76/50/569477650.db2.gz LGJAAVHENHFMSX-FQEVSTJZSA-N 0 0 436.468 2.146 50 30 IEEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)s1 ZINC000008837442 569478215 /nfs/dbraw/zinc/47/82/15/569478215.db2.gz KZLCOIDYCYXCOF-QGZVFWFLSA-N 0 0 428.514 2.065 50 30 IEEARN COc1cccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000008901302 569484275 /nfs/dbraw/zinc/48/42/75/569484275.db2.gz BMZAYSUMBLYOAK-JBCNATCCSA-N 0 0 437.496 2.234 50 30 IEEARN C[C@H](C(=O)Nc1sccc1C#N)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000008940402 569488359 /nfs/dbraw/zinc/48/83/59/569488359.db2.gz KHEFVBDYJIZIOZ-CQSZACIVSA-N 0 0 436.534 2.482 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)[C@@H]1CCCO1 ZINC000008974707 569492962 /nfs/dbraw/zinc/49/29/62/569492962.db2.gz RMOXPADIDZBKBE-QSNOUOESSA-N 0 0 434.461 2.486 50 30 IEEARN COc1ccc(-c2csc(C3=C(N)N(CCCN4CCOCC4)CC3=O)n2)cc1OC ZINC000008991342 569495260 /nfs/dbraw/zinc/49/52/60/569495260.db2.gz DNPILJLJMHSRKM-UHFFFAOYSA-N 0 0 444.557 2.062 50 30 IEEARN C=C1[C@@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000009086739 569500681 /nfs/dbraw/zinc/50/06/81/569500681.db2.gz GZZOIUXAOCRHRR-DNQXCXABSA-N 0 0 430.552 2.486 50 30 IEEARN COc1ccccc1CN1/C(=N/C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000009187042 569510251 /nfs/dbraw/zinc/51/02/51/569510251.db2.gz QDAWNXMJVRJHHS-WLSHBCHJSA-N 0 0 446.550 2.371 50 30 IEEARN C=CCOc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1 ZINC000009310110 569521675 /nfs/dbraw/zinc/52/16/75/569521675.db2.gz HJQXJSAEOXLBPK-MFKUBSTISA-N 0 0 444.495 2.493 50 30 IEEARN N#Cc1ccsc1NC(=O)COC(=O)CCNS(=O)(=O)c1cccc(Cl)c1 ZINC000009361483 569525830 /nfs/dbraw/zinc/52/58/30/569525830.db2.gz FXSWNCDFTLOJOF-UHFFFAOYSA-N 0 0 427.891 2.123 50 30 IEEARN COc1ccccc1N1/C(=N/C(=O)c2ccc3c(c2)OCO3)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000009422777 569532918 /nfs/dbraw/zinc/53/29/18/569532918.db2.gz VKCVQDZGGGLNHL-MAKJWODHSA-N 0 0 446.506 2.339 50 30 IEEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)c2cccc(-n3cnnn3)c2)c1C#N ZINC000009463979 569537552 /nfs/dbraw/zinc/53/75/52/569537552.db2.gz RGEVESVGNIJKON-UHFFFAOYSA-N 0 0 445.439 2.389 50 30 IEEARN CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CCOC ZINC000009557010 569546850 /nfs/dbraw/zinc/54/68/50/569546850.db2.gz FDBZSDLIGICVHH-DEOSSOPVSA-N 0 0 436.464 2.441 50 30 IEEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC1CCN(C(=O)c2cccnc2)CC1 ZINC000070894445 569561983 /nfs/dbraw/zinc/56/19/83/569561983.db2.gz IJPXHKDQGVOVQV-UHFFFAOYSA-N 0 0 425.876 2.214 50 30 IEEARN N#Cc1c(=O)n(Cc2nnc(-c3ccccc3Br)o2)c(=O)n2c1CCCCC2 ZINC000009949125 569574229 /nfs/dbraw/zinc/57/42/29/569574229.db2.gz SMBFNMCLRASCDP-UHFFFAOYSA-N 0 0 442.273 2.469 50 30 IEEARN C=CCNc1nc(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cs1 ZINC000010136219 569578082 /nfs/dbraw/zinc/57/80/82/569578082.db2.gz VMBNSSHNYBYYJA-UHFFFAOYSA-N 0 0 428.392 2.070 50 30 IEEARN COC(=O)C1=Nc2nnnn2[C@@H](c2ccc(OC)c(OC)c2)C1C(=O)c1cccs1 ZINC000010232424 569579307 /nfs/dbraw/zinc/57/93/07/569579307.db2.gz MAQGCJUVSFJHCP-INIZCTEOSA-N 0 0 427.442 2.077 50 30 IEEARN CC[C@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(C)CC2)SC1=S ZINC000002222538 132249216 /nfs/dbraw/zinc/24/92/16/132249216.db2.gz WFYVVJNOLZYVIW-MFVBVHDHSA-N 0 0 445.614 2.317 50 30 IEEARN CC[C@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCOCC2)SC1=S ZINC000002247455 132249981 /nfs/dbraw/zinc/24/99/81/132249981.db2.gz ZVGIFTBMAZNHPQ-KPENOIPVSA-N 0 0 432.571 2.402 50 30 IEEARN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 ZINC000012995852 518288206 /nfs/dbraw/zinc/28/82/06/518288206.db2.gz LZHFBEUXFRRAHF-IBGZPJMESA-N 0 0 426.494 2.347 50 30 IEEARN C=CCN(Cc1ccc(Cl)s1)C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000032503607 518781188 /nfs/dbraw/zinc/78/11/88/518781188.db2.gz QAMAFDTWRWMVEO-GFCCVEGCSA-N 0 0 429.951 2.082 50 30 IEEARN CC(C)(C)OC(=O)N[C@@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)OCc1ccccc1 ZINC000071788026 518835676 /nfs/dbraw/zinc/83/56/76/518835676.db2.gz UZVYXLRCVBQZNV-HNNXBMFYSA-N 0 0 434.445 2.011 50 30 IEEARN C=CCNC(=O)N1CCN([C@H](C(=O)NCCc2ccccc2OC)C2CCCC2)CC1 ZINC000036310658 518905617 /nfs/dbraw/zinc/90/56/17/518905617.db2.gz DKWMLPWOMZUCJS-QFIPXVFZSA-N 0 0 428.577 2.426 50 30 IEEARN C=CCNC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccccc2)CC1 ZINC000036211650 518917104 /nfs/dbraw/zinc/91/71/04/518917104.db2.gz FUANTBRBHMSRLP-QFIPXVFZSA-N 0 0 449.507 2.368 50 30 IEEARN C=CCNC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)CC(C)C)CC1 ZINC000036211645 518917963 /nfs/dbraw/zinc/91/79/63/518917963.db2.gz NMSFTBMQDLPPQB-NRFANRHFSA-N 0 0 429.517 2.101 50 30 IEEARN C=CCNC(=O)[C@H](C)OC(=O)C1CCN(S(=O)(=O)c2cccc3cc(C)cnc32)CC1 ZINC000023552711 518924776 /nfs/dbraw/zinc/92/47/76/518924776.db2.gz QZNOJPGASABCHO-INIZCTEOSA-N 0 0 445.541 2.178 50 30 IEEARN C=CCNC(=O)[C@H](NC(=O)c1ccccc1)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000036212706 518928184 /nfs/dbraw/zinc/92/81/84/518928184.db2.gz YKPOINVQKFJBSB-JOCHJYFZSA-N 0 0 449.507 2.368 50 30 IEEARN C=CCNC(=O)[C@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2cccc(OC)c2)cc1 ZINC000021713006 518929042 /nfs/dbraw/zinc/92/90/42/518929042.db2.gz JMCNHEVPEHKEQA-HXUWFJFHSA-N 0 0 443.525 2.403 50 30 IEEARN C=CCOC(=O)c1sc(NC(=O)CN(C)CC(=O)OCC)c(C(=O)OCC)c1C ZINC000058029990 518978612 /nfs/dbraw/zinc/97/86/12/518978612.db2.gz VAJSIYGYJAIBMR-UHFFFAOYSA-N 0 0 426.491 2.009 50 30 IEEARN C=CCOc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1I ZINC000002971301 519030038 /nfs/dbraw/zinc/03/00/38/519030038.db2.gz LMEJOYTUNBHOBM-UHFFFAOYSA-N 0 0 442.278 2.455 50 30 IEEARN C=CCSc1nnc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2c(C)noc2C)s1 ZINC000012752543 519089208 /nfs/dbraw/zinc/08/92/08/519089208.db2.gz WUWMOWDUZDSYLU-LLVKDONJSA-N 0 0 429.549 2.213 50 30 IEEARN C=CCn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1N1CCC[C@H](C)C1 ZINC000240886255 519150837 /nfs/dbraw/zinc/15/08/37/519150837.db2.gz IOHAPPAAKQRQFQ-KRWDZBQOSA-N 0 0 431.562 2.388 50 30 IEEARN C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)Nc2cccc(OC)c2)c1=O ZINC000021655832 519162595 /nfs/dbraw/zinc/16/25/95/519162595.db2.gz YQYWXABWCTVEDT-UHFFFAOYSA-N 0 0 443.529 2.299 50 30 IEEARN C=CCn1c(SCC(=O)N(CCC)[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O ZINC000010093497 519199595 /nfs/dbraw/zinc/19/95/95/519199595.db2.gz YDEGDIKHTSLZQD-OAHLLOKOSA-N 0 0 435.571 2.100 50 30 IEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(C(=O)OC)cc1 ZINC000100874751 519262852 /nfs/dbraw/zinc/26/28/52/519262852.db2.gz LTYJWRIBOIHXSS-VZCXRCSSSA-N 0 0 431.495 2.064 50 30 IEEARN CC(C)n1c(SCC(=O)N2CCN([C@@H](C#N)c3ccccc3)CC2)nnc1N(C)C ZINC000072313690 519922203 /nfs/dbraw/zinc/92/22/03/519922203.db2.gz UATSHZRFYZVNKT-SFHVURJKSA-N 0 0 427.578 2.426 50 30 IEEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12c1cc(Br)ccc1NC2=O ZINC000012412757 520530048 /nfs/dbraw/zinc/53/00/48/520530048.db2.gz RVTZVZWRLYHQCA-LJQANCHMSA-N 0 0 433.258 2.410 50 30 IEEARN CCCCN1C(=O)C(=O)C2=C(c3ccc(Cl)cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@]213 ZINC000008955724 520558167 /nfs/dbraw/zinc/55/81/67/520558167.db2.gz FSFJSHVOCARFOJ-JTHBVZDNSA-N 0 0 441.867 2.028 50 30 IEEARN CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1 ZINC000257345476 520612128 /nfs/dbraw/zinc/61/21/28/520612128.db2.gz POPFMWWJOGLOIF-VUGKBEEXSA-N 0 0 436.520 2.499 50 30 IEEARN CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000022116586 520613178 /nfs/dbraw/zinc/61/31/78/520613178.db2.gz YNDXUCZADRHECN-DGRLEXMWSA-N 0 0 434.504 2.419 50 30 IEEARN COc1cc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc2c1OCCO2 ZINC000035338920 522160218 /nfs/dbraw/zinc/16/02/18/522160218.db2.gz UPOMQUOTDOFEQU-UHFFFAOYSA-N 0 0 431.470 2.189 50 30 IEEARN COCCNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 ZINC000013637357 522827848 /nfs/dbraw/zinc/82/78/48/522827848.db2.gz QXCXXQQJEPRBCG-UHFFFAOYSA-N 0 0 442.607 2.042 50 30 IEEARN COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCO)cc(Br)c1O ZINC000102692096 522915003 /nfs/dbraw/zinc/91/50/03/522915003.db2.gz ONTJHRYHQTWMMD-LBFFYKKLSA-N 0 0 438.230 2.170 50 30 IEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OC ZINC000004765731 523970122 /nfs/dbraw/zinc/97/01/22/523970122.db2.gz GSYGUCCAFNGZAZ-VIZZQPHQSA-N 0 0 443.496 2.498 50 30 IEEARN C[C@@H](C(=O)N(CCC#N)c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000012801763 524090431 /nfs/dbraw/zinc/09/04/31/524090431.db2.gz XLZLZXCPDKZTAT-IBGZPJMESA-N 0 0 426.542 2.328 50 30 IEEARN Cc1ccc(C)c(S(=O)(=O)NCCC(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c1 ZINC000012851919 524193138 /nfs/dbraw/zinc/19/31/38/524193138.db2.gz JNNWDPHEMVOVFM-MRXNPFEDSA-N 0 0 429.498 2.414 50 30 IEEARN Cc1cccc(CCNC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)c1 ZINC000009860365 524361921 /nfs/dbraw/zinc/36/19/21/524361921.db2.gz CZANLUOXKZPDEB-RTBURBONSA-N 0 0 429.567 2.457 50 30 IEEARN Cc1cc(C)cc(N(CCC#N)C(=O)CN2CCN(CC(=O)N3CCCCC3)CC2)c1 ZINC000022911895 524407853 /nfs/dbraw/zinc/40/78/53/524407853.db2.gz KQPMUBLHYKHRHX-UHFFFAOYSA-N 0 0 425.577 2.180 50 30 IEEARN COc1ccccc1N1CCN([C@H]2CCCN(C(=O)C3=CC(=O)CC(C)(C)O3)C2)CC1 ZINC000055153480 524562129 /nfs/dbraw/zinc/56/21/29/524562129.db2.gz DLCGYCKAFGWQDW-SFHVURJKSA-N 0 0 427.545 2.460 50 30 IEEARN C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)N=C2NCCS2)n1C ZINC000013568108 525325927 /nfs/dbraw/zinc/32/59/27/525325927.db2.gz YPCKFZCSAKRPQR-SNVBAGLBSA-N 0 0 438.966 2.271 50 30 IEEARN COc1ccc2c(c1)CCC[C@]21NC(=O)N(C[C@@H](O)COc2ccc(CC#N)cc2)C1=O ZINC000058279962 525524720 /nfs/dbraw/zinc/52/47/20/525524720.db2.gz BFEXWBYZAUUZKQ-KOSHJBKYSA-N 0 0 435.480 2.285 50 30 IEEARN C[C@H](OC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000021227251 525877566 /nfs/dbraw/zinc/87/75/66/525877566.db2.gz KRICYFSQNDVKPH-OBIHZWKSSA-N 0 0 441.406 2.013 50 30 IEEARN Cc1c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cnn1C ZINC000036612380 525926930 /nfs/dbraw/zinc/92/69/30/525926930.db2.gz XYEYXKPPCVQODA-SFHVURJKSA-N 0 0 430.530 2.091 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1 ZINC000013693413 526482418 /nfs/dbraw/zinc/48/24/18/526482418.db2.gz NZWZAEGYJQBHTR-HXUWFJFHSA-N 0 0 442.491 2.466 50 30 IEEARN N#Cc1ccc(Cn2cnc3c2c(=O)n(C[C@@H]2CCCO2)c(=O)n3-c2ccccc2)cc1 ZINC000034694725 526636359 /nfs/dbraw/zinc/63/63/59/526636359.db2.gz CNBWOXIOZCLAHV-FQEVSTJZSA-N 0 0 427.464 2.448 50 30 IEEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCCO3)CC1 ZINC000012999901 526748263 /nfs/dbraw/zinc/74/82/63/526748263.db2.gz GHZGKZYHRMLCAH-UHFFFAOYSA-N 0 0 441.509 2.047 50 30 IEEARN N#Cc1ccccc1S(=O)(=O)N1CCN([C@@H](C(=O)N2CCCC2)c2ccccc2)CC1 ZINC000035388249 526748974 /nfs/dbraw/zinc/74/89/74/526748974.db2.gz DPUFESPWQIIPKM-JOCHJYFZSA-N 0 0 438.553 2.228 50 30 IEEARN N#Cc1ccnc(N2CCN(C(=O)c3occc3CS(=O)(=O)c3ccccc3)CC2)c1 ZINC000022899273 526759473 /nfs/dbraw/zinc/75/94/73/526759473.db2.gz SDRCUTGOACREBO-UHFFFAOYSA-N 0 0 436.493 2.483 50 30 IEEARN Cc1sc2nc(CN3CCN(CC(=O)Nc4ccccc4C#N)CC3)[nH]c(=O)c2c1C ZINC000022917075 526892551 /nfs/dbraw/zinc/89/25/51/526892551.db2.gz QQDIQSOQLUBOME-UHFFFAOYSA-N 0 0 436.541 2.229 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 ZINC000102884544 526954431 /nfs/dbraw/zinc/95/44/31/526954431.db2.gz KAMGIXZVNZWDHB-SELCWUDQSA-N 0 0 430.388 2.165 50 30 IEEARN Cn1cc(CNC(NCCc2ccccn2)=C(C#N)S(C)(=O)=O)c(-c2ccccc2)n1 ZINC000225505473 527196145 /nfs/dbraw/zinc/19/61/45/527196145.db2.gz LAAZDORTJBYBPN-HXUWFJFHSA-N 0 0 436.541 2.150 50 30 IEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1 ZINC000013684762 527606254 /nfs/dbraw/zinc/60/62/54/527606254.db2.gz IUMOPESCVWHCFF-HXUWFJFHSA-N 0 0 442.491 2.087 50 30 IEEARN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2)c1ccccc1 ZINC000013623729 527661173 /nfs/dbraw/zinc/66/11/73/527661173.db2.gz RXCMKUGVRHFVTE-VGHMCYQWSA-N 0 0 430.507 2.326 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)[C@H]1CCCO1 ZINC000245328684 527662638 /nfs/dbraw/zinc/66/26/38/527662638.db2.gz WJGSJRXISYOYFK-BSYAPOIXSA-N 0 0 445.360 2.230 50 30 IEEARN FC(F)(F)c1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000008435513 527681614 /nfs/dbraw/zinc/68/16/14/527681614.db2.gz IQYRVSWMSDXHFR-YDZHTSKRSA-N 0 0 437.426 2.010 50 30 IEEARN NC(=O)c1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000009247966 555525440 /nfs/dbraw/zinc/52/54/40/555525440.db2.gz HKFWBMDSYDEHEX-UHFFFAOYSA-N 0 0 444.513 2.054 50 30 IEEARN C=CCNC(=O)N1CCc2nc(N3CCN(C)CC3)nc(Oc3ccccc3OC)c2C1 ZINC000034757367 555902288 /nfs/dbraw/zinc/90/22/88/555902288.db2.gz MQRSRPNCAJEPJW-UHFFFAOYSA-N 0 0 438.532 2.283 50 30 IEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)cc1 ZINC000004763894 556010617 /nfs/dbraw/zinc/01/06/17/556010617.db2.gz DMQUVFSCTFXRJK-QHLBDZCJSA-N 0 0 429.469 2.195 50 30 IEEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(O)c1 ZINC000004787796 556011852 /nfs/dbraw/zinc/01/18/52/556011852.db2.gz XYVVKMQJERFTOD-WILYLXEWSA-N 0 0 429.469 2.195 50 30 IEEARN Clc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Cl ZINC000008856925 556227788 /nfs/dbraw/zinc/22/77/88/556227788.db2.gz IRYMRFAWVMXXKL-CIAFOILYSA-N 0 0 438.319 2.298 50 30 IEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c(C)c1 ZINC000008900070 556231383 /nfs/dbraw/zinc/23/13/83/556231383.db2.gz LYKIJTIDDKRLCO-NRFANRHFSA-N 0 0 437.496 2.309 50 30 IEEARN COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)c(OC)c1 ZINC000009008701 556240155 /nfs/dbraw/zinc/24/01/55/556240155.db2.gz TYUYPROSGQSZNL-SFHVURJKSA-N 0 0 428.397 2.183 50 30 IEEARN C=CCn1c(N=NC=C(Br)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000009057714 556243638 /nfs/dbraw/zinc/24/36/38/556243638.db2.gz PTXBFMRCYXDVBY-HWQXQVJZSA-N 0 0 443.305 2.453 50 30 IEEARN COc1ccc(CN2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000015894419 556561960 /nfs/dbraw/zinc/56/19/60/556561960.db2.gz AKMAJOSUUWJUBO-ZPTLURPKSA-N 0 0 446.550 2.371 50 30 IEEARN CCOc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1 ZINC000034367260 556572486 /nfs/dbraw/zinc/57/24/86/556572486.db2.gz GZAHIAQOZLWZOF-OYKKKHCWSA-N 0 0 432.484 2.327 50 30 IEEARN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1 ZINC000034379140 556572836 /nfs/dbraw/zinc/57/28/36/556572836.db2.gz SNVRDSXVERPRIT-MSXFZWOLSA-N 0 0 436.447 2.076 50 30 IEEARN CC(C)(C)NNC(=Cc1occc(=O)c1O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000016957902 556650837 /nfs/dbraw/zinc/65/08/37/556650837.db2.gz XVOMJAHJARLQPW-NDENLUEZSA-N 0 0 433.377 2.087 50 30 IEEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cc(Br)c(O)c(OC)c1 ZINC000017101885 556666239 /nfs/dbraw/zinc/66/62/39/556666239.db2.gz NXSISCUBSDSTEL-FFIJEWMLSA-N 0 0 438.274 2.419 50 30 IEEARN COc1cccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)c1OC ZINC000018249723 556688269 /nfs/dbraw/zinc/68/82/69/556688269.db2.gz DRWPXSOHPPXNTA-INIZCTEOSA-N 0 0 431.448 2.266 50 30 IEEARN N#Cc1ccnc(N2CCN(c3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 ZINC000024202253 556691110 /nfs/dbraw/zinc/69/11/10/556691110.db2.gz ZXXQDYIJTNBMOL-UHFFFAOYSA-N 0 0 441.391 2.482 50 30 IEEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1 ZINC000013728502 556721241 /nfs/dbraw/zinc/72/12/41/556721241.db2.gz BLACJGNZIHGWEI-HXUWFJFHSA-N 0 0 441.459 2.140 50 30 IEEARN CCOC(=O)C1C(CN2CCN(CCC#N)CC2)=NC(=O)N[C@H]1c1cc(C)ccc1C ZINC000019359581 556745555 /nfs/dbraw/zinc/74/55/55/556745555.db2.gz NQLHADYDEXJROR-NRFANRHFSA-N 0 0 425.533 2.006 50 30 IEEARN CCN(CC)c1ccc(N2/C(=N/C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000005268891 556761178 /nfs/dbraw/zinc/76/11/78/556761178.db2.gz FJYIXYFSMHGQTP-BPNFLLTHSA-N 0 0 425.576 2.089 50 30 IEEARN CC(C)C[C@@H](C(=O)OCC(=O)NC1(C#N)CCCCC1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000096503679 556822081 /nfs/dbraw/zinc/82/20/81/556822081.db2.gz YWYARSAMBINDBC-KSZLIROESA-N 0 0 429.517 2.238 50 30 IEEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000019884174 556937990 /nfs/dbraw/zinc/93/79/90/556937990.db2.gz XFJHKLPNIPHZGW-FQEVSTJZSA-N 0 0 442.468 2.207 50 30 IEEARN CCCNC(=O)CN1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]Cc2ccccc2)CC1 ZINC000046021861 557021200 /nfs/dbraw/zinc/02/12/00/557021200.db2.gz OJFGJOBZKPJASS-UHFFFAOYSA-N 0 0 437.544 2.306 50 30 IEEARN COc1cc(C(C)N=Nc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)ccc1O ZINC000017209170 557039096 /nfs/dbraw/zinc/03/90/96/557039096.db2.gz HYTYBYCZBGTGLR-QFEZKATASA-N 0 0 448.483 2.032 50 30 IEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C ZINC000017224621 557041326 /nfs/dbraw/zinc/04/13/26/557041326.db2.gz VAXHEYGURHCBJD-ZDUSSCGKSA-N 0 0 436.468 2.103 50 30 IEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(OC)c(OC)c1 ZINC000100874665 557197039 /nfs/dbraw/zinc/19/70/39/557197039.db2.gz ISQIVAQFAHFEMO-VZCXRCSSSA-N 0 0 433.511 2.295 50 30 IEEARN Cc1c(-c2ccccc2)sc(NC(=O)Cn2cnc(C#N)n2)c1C(=O)N1CCOCC1 ZINC000014144237 557309598 /nfs/dbraw/zinc/30/95/98/557309598.db2.gz OWQXRBZMMQHOKZ-UHFFFAOYSA-N 0 0 436.497 2.298 50 30 IEEARN N#Cc1c(NC(=O)COC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)sc2c1CCCCC2 ZINC000102377547 557321437 /nfs/dbraw/zinc/32/14/37/557321437.db2.gz NUCGURZPRZYDBF-GJZGRUSLSA-N 0 0 441.509 2.322 50 30 IEEARN CCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)ccc1OC ZINC000014227525 557326357 /nfs/dbraw/zinc/32/63/57/557326357.db2.gz ABTVSYLOKVECGX-UHFFFAOYSA-N 0 0 429.498 2.112 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000102483058 557330572 /nfs/dbraw/zinc/33/05/72/557330572.db2.gz BPHSBXKFVTWSRF-WOOAAIBNSA-N 0 0 427.888 2.489 50 30 IEEARN COc1ccccc1[C@@H]1C(C(=O)c2ccncc2)=C(O)C(=O)N1CCCN1CCOCC1 ZINC000102543768 557348469 /nfs/dbraw/zinc/34/84/69/557348469.db2.gz VEYXOCNRPUAVSS-JBCNATCCSA-N 0 0 437.496 2.234 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1)c1ccc(F)cc1 ZINC000102707419 557367285 /nfs/dbraw/zinc/36/72/85/557367285.db2.gz ZQGMLLVMRUONCE-NHFXJNLRSA-N 0 0 425.460 2.365 50 30 IEEARN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102719546 557375741 /nfs/dbraw/zinc/37/57/41/557375741.db2.gz LBYQSILYMMGUAU-YDJIHCHBSA-N 0 0 426.469 2.432 50 30 IEEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1 ZINC000102742148 557376250 /nfs/dbraw/zinc/37/62/50/557376250.db2.gz FIRKZUAQQCXIJW-WOOAAIBNSA-N 0 0 430.432 2.181 50 30 IEEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1 ZINC000102746228 557378460 /nfs/dbraw/zinc/37/84/60/557378460.db2.gz SSHFZSQJHRTPIO-JBCNATCCSA-N 0 0 438.528 2.181 50 30 IEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1 ZINC000102751777 557383090 /nfs/dbraw/zinc/38/30/90/557383090.db2.gz ZETOWEXRFHRACD-YDJIHCHBSA-N 0 0 442.491 2.310 50 30 IEEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102869184 557405075 /nfs/dbraw/zinc/40/50/75/557405075.db2.gz PICTZUPABGHIER-YDJIHCHBSA-N 0 0 427.453 2.222 50 30 IEEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2cccc(O)c2)cc1 ZINC000102884702 557409132 /nfs/dbraw/zinc/40/91/32/557409132.db2.gz FQWWWTGZUZQDJN-YDJIHCHBSA-N 0 0 427.453 2.222 50 30 IEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102927716 557410536 /nfs/dbraw/zinc/41/05/36/557410536.db2.gz JDQNXTADTNCMJZ-LFVOPCPISA-N 0 0 441.440 2.332 50 30 IEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F)[C@@H]1CCCO1 ZINC000008974741 562966428 /nfs/dbraw/zinc/96/64/28/562966428.db2.gz CFVLYUWEGWPWNV-PPPKRBRQSA-N 0 0 434.461 2.486 50 30 IEEARN COc1c2c(cc(CCN(C)C(C)=O)c1/C=N/NS(=O)(=O)c1ccc(C)cc1)OCO2 ZINC000009292340 562969045 /nfs/dbraw/zinc/96/90/45/562969045.db2.gz NZMHATQUPTWSJF-WSDLNYQXSA-N 0 0 447.513 2.066 50 30 IEEARN C=CCN(CC=C)C(=O)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 ZINC000009410457 562970320 /nfs/dbraw/zinc/97/03/20/562970320.db2.gz JGQGWQOOEPVHCA-UHFFFAOYSA-N 0 0 431.558 2.415 50 30 IEEARN COc1ccc(OC)c(NC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1 ZINC000009529999 562972957 /nfs/dbraw/zinc/97/29/57/562972957.db2.gz GPBSAGOWTROENY-FUHWJXTLSA-N 0 0 447.538 2.446 50 30 IEEARN Cc1ccc(CCNC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1 ZINC000009860353 562977523 /nfs/dbraw/zinc/97/75/23/562977523.db2.gz ZGRIUUAWQWWHBS-RTBURBONSA-N 0 0 429.567 2.457 50 30 IEEARN Cc1ccc(CNC(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 ZINC000009860507 562977566 /nfs/dbraw/zinc/97/75/66/562977566.db2.gz JDOGCIILKKZCCF-RTBURBONSA-N 0 0 429.567 2.343 50 30 IEEARN C=CCn1c(SCC(=O)N([C@@H](C)CC)[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O ZINC000013145426 562985269 /nfs/dbraw/zinc/98/52/69/562985269.db2.gz XOSQPFZFVQJPSG-HOTGVXAUSA-N 0 0 449.598 2.489 50 30 IEEARN Cc1c(NC(=O)[C@@H](C)OC(=O)COc2ccc(C#N)cc2)c(=O)n(-c2ccccc2)n1C ZINC000015223329 563017677 /nfs/dbraw/zinc/01/76/77/563017677.db2.gz SIBXPLLWKVRAJW-MRXNPFEDSA-N 0 0 434.452 2.305 50 30 IEEARN CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000003284388 568745007 /nfs/dbraw/zinc/74/50/07/568745007.db2.gz KLXGLCWVVREJNA-UHFFFAOYSA-N 0 0 441.937 2.434 50 30 IEEARN CC(=O)Nc1cccc(NC(=O)C2C=CC(=NC(=O)N[C@@H]3CCS(=O)(=O)C3)C=C2)c1 ZINC000334158661 568751045 /nfs/dbraw/zinc/75/10/45/568751045.db2.gz ZUCBNYLURPURDD-GOSISDBHSA-N 0 0 430.486 2.290 50 30 IEEARN C=CCOC(=O)C1C(C)=Nc2nc(SCC(=O)OC)nn2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000009427243 568818866 /nfs/dbraw/zinc/81/88/66/568818866.db2.gz KCMGSEWCCJOALS-INIZCTEOSA-N 0 0 445.457 2.470 50 30 IEEARN C=CCN(c1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1)S(C)(=O)=O ZINC000016425547 568829745 /nfs/dbraw/zinc/82/97/45/568829745.db2.gz QRDYWZVNJYKTFQ-UHFFFAOYSA-N 0 0 437.543 2.287 50 30 IEEARN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1 ZINC000026080182 568862520 /nfs/dbraw/zinc/86/25/20/568862520.db2.gz NKJIDKJMLIBNCM-GOSISDBHSA-N 0 0 425.510 2.089 50 30 IEEARN CC(=O)O[C@H]1CC[C@]2(C=O)[C@@H]3CC[C@@]4(C)C[C@@H](C5=CC(=O)OC5)C[C@]4(O)[C@H]3CC[C@@]2(O)C1 ZINC000253507454 568920180 /nfs/dbraw/zinc/92/01/80/568920180.db2.gz ZHKLYQHCORJNSY-SDVYLYKKSA-N 0 0 446.540 2.469 50 30 biogenic IEEARN N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000036387034 569093135 /nfs/dbraw/zinc/09/31/35/569093135.db2.gz VARIIUVZFUNXGB-UHFFFAOYSA-N 0 0 430.555 2.053 50 30 IEEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2CCS(=O)(=O)CC2(C)C)c1C#N ZINC000170599860 569142567 /nfs/dbraw/zinc/14/25/67/569142567.db2.gz JQKJIHPTDAFOSK-UHFFFAOYSA-N 0 0 428.558 2.472 50 30 IEEARN Cc1c(NC(=O)[C@@H]2CCC(=O)N2Cc2cccc(C#N)c2)c(=O)n(-c2ccccc2)n1C ZINC000170608127 569144921 /nfs/dbraw/zinc/14/49/21/569144921.db2.gz QFQXGDMXGWAGJG-FQEVSTJZSA-N 0 0 429.480 2.486 50 30 IEEARN CCN(C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(C#N)cc1 ZINC000170616169 569146878 /nfs/dbraw/zinc/14/68/78/569146878.db2.gz YUGGCUMVNLQZQH-UHFFFAOYSA-N 0 0 434.543 2.377 50 30 IEEARN FC(F)(F)c1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000252612251 569197304 /nfs/dbraw/zinc/19/73/04/569197304.db2.gz IQYRVSWMSDXHFR-UHFFFAOYSA-N 0 0 437.426 2.010 50 30 IEEARN COCCNC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc21 ZINC000002249710 569214845 /nfs/dbraw/zinc/21/48/45/569214845.db2.gz DBVCMOZHNRVNDC-WYMPLXKRSA-N 0 0 433.428 2.333 50 30 IEEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C ZINC000071769883 569258534 /nfs/dbraw/zinc/25/85/34/569258534.db2.gz KYVZRGYRHWSJFB-FQCSDFOPSA-N 0 0 434.504 2.467 50 30 IEEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)NC1CC1 ZINC000253430856 569268521 /nfs/dbraw/zinc/26/85/21/569268521.db2.gz GCKZJDUKFUGFHF-OALUTQOASA-N 0 0 432.528 2.236 50 30 IEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2F)CC1 ZINC000013133975 569311248 /nfs/dbraw/zinc/31/12/48/569311248.db2.gz QSESIBGVEZMTER-UHFFFAOYSA-N 0 0 443.909 2.046 50 30 IEEARN Cc1sc2nc(CN3CCOCC3)nc(N(C)CCCc3[nH]nc(N)c3C#N)c2c1C ZINC000019309327 569317639 /nfs/dbraw/zinc/31/76/39/569317639.db2.gz NGIOMTUKAIURRC-UHFFFAOYSA-N 0 0 440.577 2.386 50 30 IEEARN C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 ZINC000095459269 569369379 /nfs/dbraw/zinc/36/93/79/569369379.db2.gz VGRHDEWUPJAWOQ-HZPDHXFCSA-N 0 0 435.546 2.329 50 30 IEEARN C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3sc4c(c3C#N)CCC4)CC2)C1 ZINC000096126941 569385771 /nfs/dbraw/zinc/38/57/71/569385771.db2.gz APAHUNSJKFSESO-IAGOWNOFSA-N 0 0 443.617 2.169 50 30 IEEARN COc1cc2nc(CSc3nnc(C(F)(F)F)n3C)n(CC#N)c(=O)c2cc1OC ZINC000003305303 569445264 /nfs/dbraw/zinc/44/52/64/569445264.db2.gz FZVNBVBTGOIJDT-UHFFFAOYSA-N 0 0 440.407 2.377 50 30 IEEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CCCN1C(=O)c2ccccc2C1=O ZINC000003368459 569448265 /nfs/dbraw/zinc/44/82/65/569448265.db2.gz BPBVMLHLZAFYOG-UHFFFAOYSA-N 0 0 441.465 2.498 50 30 IEEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)OCC(=O)NC2CC2)c1 ZINC000003552597 569453845 /nfs/dbraw/zinc/45/38/45/569453845.db2.gz FUAKAIKYQXXCSK-UHFFFAOYSA-N 0 0 448.504 2.448 50 30 IEEARN CC(=O)Nc1nc2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(C#N)cc3)cc2s1 ZINC000040139031 569490770 /nfs/dbraw/zinc/49/07/70/569490770.db2.gz RELBSDOPKOPJSF-UHFFFAOYSA-N 0 0 443.510 2.386 50 30 IEEARN CCOc1ccc(CN=Nc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)cc1 ZINC000008996659 569495788 /nfs/dbraw/zinc/49/57/88/569495788.db2.gz MEKFYSVJEATGOT-ZVHZXABRSA-N 0 0 432.484 2.327 50 30 IEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000009046651 569498353 /nfs/dbraw/zinc/49/83/53/569498353.db2.gz VBTRECJNTOSBTP-LFVOPCPISA-N 0 0 427.888 2.489 50 30 IEEARN Cc1c(C(=O)N2CCOC[C@@H]2C)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2 ZINC000069840661 569520760 /nfs/dbraw/zinc/52/07/60/569520760.db2.gz APSJQVBWMZZHJA-INIZCTEOSA-N 0 0 443.511 2.266 50 30 IEEARN COc1cccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)c1 ZINC000009425176 569533119 /nfs/dbraw/zinc/53/31/19/569533119.db2.gz PAJBWYUJTFGFRS-IBGZPJMESA-N 0 0 442.424 2.191 50 30 IEEARN COc1ccccc1[C@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(O)C(=O)N1CCOCCO ZINC000009425062 569533154 /nfs/dbraw/zinc/53/31/54/569533154.db2.gz XOECCYUIILHZLW-IBGZPJMESA-N 0 0 442.424 2.191 50 30 IEEARN COc1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000009487286 569539697 /nfs/dbraw/zinc/53/96/97/569539697.db2.gz DSHDCRRFFWBCGC-KLIUQJDJSA-N 0 0 430.935 2.129 50 30 IEEARN CN1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000009579792 569548609 /nfs/dbraw/zinc/54/86/09/569548609.db2.gz YTEOLNYBQLLEBJ-QGZVFWFLSA-N 0 0 444.495 2.034 50 30 IEEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000009580832 569548888 /nfs/dbraw/zinc/54/88/88/569548888.db2.gz YZWCKPQXDRTWHX-DJCGZYENSA-N 0 0 430.507 2.259 50 30 IEEARN Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccccc2C#N)c1 ZINC000009807203 569568969 /nfs/dbraw/zinc/56/89/69/569568969.db2.gz MHTUWPXHYPQGIP-SFHVURJKSA-N 0 0 440.525 2.083 50 30 IEEARN N#Cc1c(NC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)sc2c1CCC2 ZINC000010021619 569577177 /nfs/dbraw/zinc/57/71/77/569577177.db2.gz JDMDEZOGFFUAPO-UHFFFAOYSA-N 0 0 439.902 2.205 50 30 IEEARN CC(N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000001296471 569582820 /nfs/dbraw/zinc/58/28/20/569582820.db2.gz PUWPWPPXPCHAKK-UHFFFAOYSA-N 0 0 447.455 2.226 50 30 IEEARN