smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(CNC(=O)C2CCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1 ZINC000002960433 194181280 /nfs/dbraw/zinc/18/12/80/194181280.db2.gz MEEHHWYASOVBPS-UHFFFAOYSA-N 0 3 453.590 4.500 50 0 JIAAHN CCOC(=O)c1c2c(sc1NC(=O)CSc1nncn1-c1ccccc1)C(C)(C)NC(C)(C)C2 ZINC000003618389 194341519 /nfs/dbraw/zinc/34/15/19/194341519.db2.gz WAYDHAULOOPACB-UHFFFAOYSA-N 0 3 499.662 4.396 50 0 JIAAHN Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N[C@H]3CCN(Cc4ccccc4)C3)c2)cc1 ZINC000012803246 195140586 /nfs/dbraw/zinc/14/05/86/195140586.db2.gz MGGVQENDGYBSJS-QHCPKHFHSA-N 0 3 463.603 4.109 50 0 JIAAHN CN(CCNC(=O)CN1c2ccccc2S/C(=C\c2ccccc2)C1=O)CCc1ccccc1 ZINC000020726608 195207955 /nfs/dbraw/zinc/20/79/55/195207955.db2.gz OIABOPKHJVQREU-QOMWVZHYSA-N 0 3 471.626 4.457 50 0 JIAAHN CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)N2CCN(C3CCCC3)CC2)c1C ZINC000020761159 195217983 /nfs/dbraw/zinc/21/79/83/195217983.db2.gz ADUVAJNDTIRPRC-UHFFFAOYSA-N 0 3 455.574 4.256 50 0 JIAAHN O=C(CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1)Nc1cccc(F)c1 ZINC000020914137 195246127 /nfs/dbraw/zinc/24/61/27/195246127.db2.gz YTRVWHCESINSFE-GBXCKJPGSA-N 0 3 459.993 4.421 50 0 JIAAHN CCCN1CCN(C[C@H](O)COc2ccc3c(c2)c(C(C)=O)c(C)n3-c2ccc(C)cc2)CC1 ZINC000021167967 195289101 /nfs/dbraw/zinc/28/91/01/195289101.db2.gz ZJDVPALGPRVPKQ-DEOSSOPVSA-N 0 3 463.622 4.217 50 0 JIAAHN CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000058169378 195370595 /nfs/dbraw/zinc/37/05/95/195370595.db2.gz USSURZRSYXXNRT-VWLOTQADSA-N 0 3 476.646 4.463 50 0 JIAAHN Cc1cccc(Cl)c1S(=O)(=O)Oc1cccc(CN(CCN(C)C)C(=O)c2ccco2)c1 ZINC000096292798 130045926 /nfs/dbraw/zinc/04/59/26/130045926.db2.gz CXCRUFFTASVVFR-UHFFFAOYSA-N 0 3 476.982 4.213 50 0 JIAAHN CCCCN(CC)C(=O)c1cc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121152 520470701 /nfs/dbraw/zinc/47/07/01/520470701.db2.gz KSVCKZMNLNHZQY-UHFFFAOYSA-N 0 3 486.682 4.283 50 0 JIAAHN CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(NC(C)=O)s2)CCO3)C1 ZINC000014955376 520527567 /nfs/dbraw/zinc/52/75/67/520527567.db2.gz AMVOWMNDMFYAKE-JOCHJYFZSA-N 0 3 498.693 4.182 50 0 JIAAHN CCCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc(OC)c(OC)c2)C1 ZINC000014748261 520680541 /nfs/dbraw/zinc/68/05/41/520680541.db2.gz GDQQNOROPYQYCA-BJKOFHAPSA-N 0 3 493.648 4.186 50 0 JIAAHN CCOc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1Cl ZINC000016688690 520716161 /nfs/dbraw/zinc/71/61/61/520716161.db2.gz BXXNNGSOWBEOKX-UHFFFAOYSA-N 0 3 468.410 4.377 50 0 JIAAHN CCCCc1nc(CN2CCC(CCC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC2)c[nH]1 ZINC000012203629 521295930 /nfs/dbraw/zinc/29/59/30/521295930.db2.gz MEIQRRFMXVPKPB-DEOSSOPVSA-N 0 3 451.659 4.135 50 0 JIAAHN COC(=O)c1c(NC(=O)c2ccco2)c2cc(NC3CCN(C)CC3)cnc2n1CCC(C)C ZINC000014751733 521771483 /nfs/dbraw/zinc/77/14/83/521771483.db2.gz NULCITSKFDYGFX-UHFFFAOYSA-N 0 3 467.570 4.220 50 0 JIAAHN COC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)CC1CC1 ZINC000036309253 522400890 /nfs/dbraw/zinc/40/08/90/522400890.db2.gz DIYPUTZVJLJPAR-WIOPSUGQSA-N 0 3 486.678 4.096 50 0 JIAAHN COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1cccc(Cl)c1)CC2 ZINC000014740562 523290669 /nfs/dbraw/zinc/29/06/69/523290669.db2.gz KHUMOIXGRACIRE-UHFFFAOYSA-N 0 3 486.012 4.184 50 0 JIAAHN COc1ccc(C(=O)N[C@@H](c2nnc3n2CCN(Cc2ccc(C)c(C)c2)CC3)C(C)C)cc1 ZINC000014887126 523724770 /nfs/dbraw/zinc/72/47/70/523724770.db2.gz OPYZIHFSCOBSMT-RUZDIDTESA-N 0 3 461.610 4.089 50 0 JIAAHN CCc1cc2c(ncnc2N2CCC[C@@H](C(=O)NCCCN3CCc4ccccc4C3)C2)s1 ZINC000033078377 523849016 /nfs/dbraw/zinc/84/90/16/523849016.db2.gz RBTFTSAHYULLGW-OAQYLSRUSA-N 0 3 463.651 4.035 50 0 JIAAHN CCc1ccc(NC(=O)N2CCC[C@@H](c3cccc(C(=O)NCCCN4CCN(C)CC4)c3)C2)cc1 ZINC000033035612 523979278 /nfs/dbraw/zinc/97/92/78/523979278.db2.gz TWWAEBKPHKFLSB-AREMUKBSSA-N 0 3 491.680 4.028 50 0 JIAAHN COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4cccc(-c5ccco5)c4)CC3)C2=O)cc1 ZINC000014532801 524019186 /nfs/dbraw/zinc/01/91/86/524019186.db2.gz FRVXZXWANKVUPQ-UHFFFAOYSA-N 0 3 459.546 4.384 50 0 JIAAHN COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(Cc4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000014749695 524019380 /nfs/dbraw/zinc/01/93/80/524019380.db2.gz WUPSWQGAWSCPQT-UHFFFAOYSA-N 0 3 465.594 4.159 50 0 JIAAHN Cc1ccc(CN2CCC(CNC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)CC2)cc1 ZINC000033131260 524437546 /nfs/dbraw/zinc/43/75/46/524437546.db2.gz AXDAOFNQFVCBMX-UHFFFAOYSA-N 0 3 490.069 4.075 50 0 JIAAHN C[C@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000014994603 524973052 /nfs/dbraw/zinc/97/30/52/524973052.db2.gz TZESDQUYTRUWSW-QFIPXVFZSA-N 0 3 481.600 4.260 50 0 JIAAHN Cc1cc(N2CCC(C(=O)NCCN3CCCC[C@H]3C)CC2)n2nc(-c3ccc(F)cc3)cc2n1 ZINC000033275053 525051732 /nfs/dbraw/zinc/05/17/32/525051732.db2.gz AWZUINHQRXYKSB-HXUWFJFHSA-N 0 3 478.616 4.051 50 0 JIAAHN Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(CC(C)C)C[C@H](O)COC(C)C)cc1 ZINC000036309093 525433792 /nfs/dbraw/zinc/43/37/92/525433792.db2.gz JHTRXDIXZHKHOX-WIOPSUGQSA-N 0 3 488.694 4.305 50 0 JIAAHN COc1cccc(C(=O)N[C@H](C)c2nnc3n2CCN(Cc2ccc(CC(C)C)cc2)CC3)c1 ZINC000014881792 525829318 /nfs/dbraw/zinc/82/93/18/525829318.db2.gz WNSIZSXQVAHBGV-HXUWFJFHSA-N 0 3 461.610 4.035 50 0 JIAAHN COc1cccc(CN2CCC3(CC2)C(=O)N(CCCc2ccncc2)C(=O)N3CCC(C)C)c1 ZINC000014744595 525934793 /nfs/dbraw/zinc/93/47/93/525934793.db2.gz MFVIMQAITYFWIM-UHFFFAOYSA-N 0 3 478.637 4.368 50 0 JIAAHN O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NC2CCCC2)CN(Cc2ccc(O)cc2)C1 ZINC000014754052 527272754 /nfs/dbraw/zinc/27/27/54/527272754.db2.gz JTTKXFZUMYJCSF-XZOQPEGZSA-N 0 3 461.606 4.017 50 0 JIAAHN CC[C@@H](C)Nc1nc(OCC(F)(F)F)nc(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)n1 ZINC000008856791 554752749 /nfs/dbraw/zinc/75/27/49/554752749.db2.gz YUBRBCKVKHUPDS-NOCBQHASSA-N 0 3 468.568 4.114 50 0 JIAAHN COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2ccc(OC(C)C)cc2)N(CCCN(C)C)C1=O ZINC000009058882 554877645 /nfs/dbraw/zinc/87/76/45/554877645.db2.gz KEDISMHCWGMKFE-HSZRJFAPSA-N 0 3 450.535 4.086 50 0 JIAAHN Cc1ccc(N2CCN(CCc3nc4cc(NC(=O)COc5ccccc5)ccc4n3C)CC2)cc1 ZINC000009123918 554914682 /nfs/dbraw/zinc/91/46/82/554914682.db2.gz VXOCTTNOXOJLHW-UHFFFAOYSA-N 0 3 483.616 4.264 50 0 JIAAHN CCOC(=O)c1cccc(NC(=O)NCc2c3c(sc2-n2cccc2)CN(CC)CC3)c1 ZINC000009151114 554937113 /nfs/dbraw/zinc/93/71/13/554937113.db2.gz IOORAOJRJZQFOX-UHFFFAOYSA-N 0 3 452.580 4.415 50 0 JIAAHN COc1cccc(CNCc2cccn2-c2nnc(N3CCN(C4CCCCC4)CC3)s2)c1OC ZINC000009265762 555041606 /nfs/dbraw/zinc/04/16/06/555041606.db2.gz PCDRALKROWEDFK-UHFFFAOYSA-N 0 3 496.681 4.091 50 0 JIAAHN COc1ccc(C2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(C)nc4c32)cc1OC ZINC000009266212 555042624 /nfs/dbraw/zinc/04/26/24/555042624.db2.gz UUTZETUADQKWBJ-OAQYLSRUSA-N 0 3 454.490 4.230 50 0 JIAAHN COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)NC[C@H]1CCN(Cc2ccc(C)cc2)C1 ZINC000009269269 555044148 /nfs/dbraw/zinc/04/41/48/555044148.db2.gz RRTFRFBTBVSFGZ-OAQYLSRUSA-N 0 3 469.607 4.076 50 0 JIAAHN CC[C@@H]1CN(C(=O)N2CCC(C(=O)NCCCN(C)Cc3ccccc3)CC2)c2cc(C)ccc2O1 ZINC000009406085 555165740 /nfs/dbraw/zinc/16/57/40/555165740.db2.gz ZPZCEKDZUUAFNY-RUZDIDTESA-N 0 3 492.664 4.443 50 0 JIAAHN COc1ccc(-n2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c3ccccc3c2=O)cc1 ZINC000009433735 555204073 /nfs/dbraw/zinc/20/40/73/555204073.db2.gz NZSGAYAYZUURQG-UHFFFAOYSA-N 0 3 467.569 4.394 50 0 JIAAHN O=C(CCNS(=O)(=O)c1ccc(C2CCCCC2)cc1)NC1CCN(Cc2ccccc2)CC1 ZINC000009487041 555262870 /nfs/dbraw/zinc/26/28/70/555262870.db2.gz NMHLXQGWRPGDGX-UHFFFAOYSA-N 0 3 483.678 4.184 50 0 JIAAHN O=C(COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000009531778 555326803 /nfs/dbraw/zinc/32/68/03/555326803.db2.gz DQKLSRQUWWHLHL-UHFFFAOYSA-N 0 3 484.552 4.325 50 0 biogenic JIAAHN CCCCc1cc2c(s1)SCC(=O)N2CC(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000013358609 555385186 /nfs/dbraw/zinc/38/51/86/555385186.db2.gz ZYPOCWULWNKCRM-UHFFFAOYSA-N 0 3 457.665 4.310 50 0 JIAAHN COc1ccc(CN(C)C[C@@H](O)COC(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000009585685 555395446 /nfs/dbraw/zinc/39/54/46/555395446.db2.gz IMVTXWGTGSCGQI-HSZRJFAPSA-N 0 3 451.563 4.311 50 0 JIAAHN O=C(NCCc1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2)c1ccc(F)cc1 ZINC000019840481 555508644 /nfs/dbraw/zinc/50/86/44/555508644.db2.gz WUVGZUHJJRCLSD-UHFFFAOYSA-N 0 3 481.575 4.019 50 0 JIAAHN COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(C)C)N[C@]23C(=O)Nc2ccc(Cl)cc23)c1 ZINC000013591756 555526118 /nfs/dbraw/zinc/52/61/18/555526118.db2.gz JBGSSNAOFQXFKW-MBSHLRGSSA-N 0 3 457.958 4.168 50 0 JIAAHN NS(=O)(=O)c1ccc(CCNCc2cc(Br)ccc2OCc2ccc(F)cc2)cc1 ZINC000019922715 555539929 /nfs/dbraw/zinc/53/99/29/555539929.db2.gz SPJSFBKJTAYXGK-UHFFFAOYSA-N 0 3 493.398 4.147 50 0 JIAAHN C[C@@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)C(=O)NCCC[NH+]1CCCCC1 ZINC000010086876 555617062 /nfs/dbraw/zinc/61/70/62/555617062.db2.gz HQCNNDMUKVOLDQ-QGZVFWFLSA-N 0 3 470.664 4.266 50 0 JIAAHN COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc1OC ZINC000013811289 555627824 /nfs/dbraw/zinc/62/78/24/555627824.db2.gz SNVNZNRCDXENJU-SMIHKQSGSA-N 0 3 494.931 4.417 50 0 JIAAHN CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(C)s2)sc2c1CC(C)(C)NC2(C)C ZINC000014180514 555723481 /nfs/dbraw/zinc/72/34/81/555723481.db2.gz ZYCJKRVCGWFKIQ-UHFFFAOYSA-N 0 3 464.609 4.250 50 0 JIAAHN Cc1oc(-c2cccc(C)c2)nc1C[S@](=O)CC(=O)NCCN(Cc1ccccc1)C(C)C ZINC000020241491 555737005 /nfs/dbraw/zinc/73/70/05/555737005.db2.gz RHCHPDIPRMYZQB-MGBGTMOVSA-N 0 3 467.635 4.234 50 0 JIAAHN CCN1CCN(CCCNC(=O)c2oc3ccc4c(c3c2C)[C@H](O)CC2(CCCCC2)O4)CC1 ZINC000020560085 555810729 /nfs/dbraw/zinc/81/07/29/555810729.db2.gz SPFPZSYPTNHCJA-HXUWFJFHSA-N 0 3 469.626 4.017 50 0 biogenic JIAAHN COCCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CCN(Cc1ccsc1)CC2 ZINC000014536762 555826059 /nfs/dbraw/zinc/82/60/59/555826059.db2.gz IAKZDHKMUHASCF-UHFFFAOYSA-N 0 3 463.603 4.347 50 0 JIAAHN OC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2ccc(F)c(F)c2)CCO3)CC1 ZINC000011791480 555827792 /nfs/dbraw/zinc/82/77/92/555827792.db2.gz ZNKFQBUCOVAGKG-UHFFFAOYSA-N 0 3 465.544 4.238 50 0 JIAAHN CC1=C(CCN2CCc3nnc([C@H](C)NC(=O)COc4ccccc4)n3CC2)C(C)(C)CCC1 ZINC000011870170 555846357 /nfs/dbraw/zinc/84/63/57/555846357.db2.gz GIDBSFQDAPCFPX-NRFANRHFSA-N 0 3 465.642 4.309 50 0 JIAAHN CCn1nc(C)c(CN2CCC([C@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)c1C ZINC000011871863 555847066 /nfs/dbraw/zinc/84/70/66/555847066.db2.gz PJENYTPNRDTIOA-MHZLTWQESA-N 0 3 498.071 4.329 50 0 JIAAHN CCN(CC)Cc1ccccc1CNC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O ZINC000021960952 555857843 /nfs/dbraw/zinc/85/78/43/555857843.db2.gz OVWVWCCOLSVYQV-UHFFFAOYSA-N 0 3 472.511 4.332 50 0 JIAAHN CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CNCCN(C)C ZINC000022037733 555865151 /nfs/dbraw/zinc/86/51/51/555865151.db2.gz QYTLGHWFFIOPDG-UHFFFAOYSA-N 0 3 451.592 4.349 50 0 JIAAHN O=c1c2c(ncn1CCCc1ccncc1)sc1c2CC[C@@H](NCc2c(F)cccc2F)C1 ZINC000015071015 555870482 /nfs/dbraw/zinc/87/04/82/555870482.db2.gz ZKJVZNFITWPKQU-QGZVFWFLSA-N 0 3 466.557 4.411 50 0 JIAAHN CC1CCC(NC(=O)[C@@]2(C)Cn3c4ccsc4cc3C(=O)N2CCN2CCCCCC2)CC1 ZINC000015672465 555929348 /nfs/dbraw/zinc/92/93/48/555929348.db2.gz JCFRGWHHKXFBHF-XYVRPBRGSA-N 0 3 470.683 4.488 50 0 JIAAHN Cc1oc(-c2ccc(C(=O)NCCN3CCCC3)cc2)nc1C[S@](=O)c1ccc(C)cc1 ZINC000015682291 555951864 /nfs/dbraw/zinc/95/18/64/555951864.db2.gz ZOFOUPXILQSZRR-JGCGQSQUSA-N 0 3 451.592 4.092 50 0 JIAAHN CN(C)[C@H](CNC(=O)CSc1nc(-c2ccc(Br)cc2)c[nH]1)c1ccccc1 ZINC000012556796 556043487 /nfs/dbraw/zinc/04/34/87/556043487.db2.gz YFAYVKCDKDKWPG-LJQANCHMSA-N 0 3 459.413 4.350 50 0 JIAAHN C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@@H](c1cccs1)N1CCCC1 ZINC000012563072 556057570 /nfs/dbraw/zinc/05/75/70/556057570.db2.gz BBQNGRZIFSMLLQ-XXBNENTESA-N 0 3 475.680 4.268 50 0 JIAAHN COc1cccc2c1OCC([C@@H]1C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN14)=C2 ZINC000012588117 556084680 /nfs/dbraw/zinc/08/46/80/556084680.db2.gz YWHNUSZZWFWUOH-YBXDKENTSA-N 0 3 450.966 4.390 50 0 JIAAHN Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)NCCCN3CCc4ccccc4C3)cc12 ZINC000015961476 556092850 /nfs/dbraw/zinc/09/28/50/556092850.db2.gz NZORQKRPSGFQLE-UHFFFAOYSA-N 0 3 488.705 4.030 50 0 JIAAHN COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(C)C)N[C@@]23C(=O)Nc2c3cc(Cl)cc2C)c1 ZINC000015971899 556096916 /nfs/dbraw/zinc/09/69/16/556096916.db2.gz FBHMUIYEZZZGEI-IYJATWDHSA-N 0 3 471.985 4.476 50 0 JIAAHN O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(F)cc1 ZINC000012909830 556128941 /nfs/dbraw/zinc/12/89/41/556128941.db2.gz CVJCJTHGGKVPLF-IGKIAQTJSA-N 0 3 484.575 4.039 50 0 JIAAHN COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)N1CCN(c2ccncc2)CC1 ZINC000024774817 556154580 /nfs/dbraw/zinc/15/45/80/556154580.db2.gz FESIPMQWNWVBOA-VAWYXSNFSA-N 0 3 479.584 4.364 50 0 JIAAHN O=C(NC[C@@H](c1ccccc1)N1CCCC1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl ZINC000013002269 556195330 /nfs/dbraw/zinc/19/53/30/556195330.db2.gz LLIXADGAOQTSOR-FQEVSTJZSA-N 0 3 482.433 4.001 50 0 JIAAHN CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000017968158 556273523 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CC(C)Cc1ccc(CN2CCc3nnc([C@@H](NC(=O)c4ccccn4)C(C)C)n3CC2)cc1 ZINC000020906134 195245106 /nfs/dbraw/zinc/24/51/06/195245106.db2.gz ATYIVIIOJOCBFP-VWLOTQADSA-N 0 3 460.626 4.057 50 0 JIAAHN O=c1c2c(ncn1CCc1ccccn1)sc1c2CC[C@@H](NCc2cccc(F)c2F)C1 ZINC000020913681 195246419 /nfs/dbraw/zinc/24/64/19/195246419.db2.gz SMOMIVRJWOIVED-QGZVFWFLSA-N 0 3 452.530 4.021 50 0 JIAAHN CC[C@@H](C)N(CCNC(=O)c1ccccc1NC(=O)C1=CSCCO1)Cc1cccs1 ZINC000021019550 195267254 /nfs/dbraw/zinc/26/72/54/195267254.db2.gz DBYDUUDVFAMUNF-QGZVFWFLSA-N 0 3 459.637 4.322 50 0 JIAAHN O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000058140721 195366765 /nfs/dbraw/zinc/36/67/65/195366765.db2.gz AQQBYVOJNDGTFP-RUZDIDTESA-N 0 3 472.614 4.450 50 0 JIAAHN CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1cn(C)c3ccccc13)CC2 ZINC000014755125 519719488 /nfs/dbraw/zinc/71/94/88/519719488.db2.gz LDDYNVYYDRZOQX-UHFFFAOYSA-N 0 3 459.594 4.028 50 0 JIAAHN CCCN1CCN(c2ncnc3sc(C(=O)NCCc4ccc(SC)cc4)c(C)c32)CC1 ZINC000033048428 519860388 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CN(C[C@@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)C1CCN(C)CC1 ZINC000062640173 569614088 /nfs/dbraw/zinc/61/40/88/569614088.db2.gz FAJRURZYDWZIAI-OAQYLSRUSA-N 0 3 489.991 4.404 50 0 JIAAHN C[C@@H](Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000062734728 569614743 /nfs/dbraw/zinc/61/47/43/569614743.db2.gz FDEYNIAXJGVNOV-XMMPIXPASA-N 0 3 499.659 4.285 50 0 JIAAHN Cc1ccc(CN2CCC(CNC(=O)[C@H]3CCCN(c4nc5ncccc5n5cccc45)C3)CC2)cc1 ZINC000033019093 569618460 /nfs/dbraw/zinc/61/84/60/569618460.db2.gz AJJLVWWHMARNQO-VWLOTQADSA-N 0 3 496.659 4.436 50 0 JIAAHN Cc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCC2)N(CCCN2CCCCC2)C3=O)o1 ZINC000033331896 569624496 /nfs/dbraw/zinc/62/44/96/569624496.db2.gz JPAMLMNRIGNONO-AREMUKBSSA-N 0 3 454.615 4.082 50 0 JIAAHN CC(C)CC(=O)N1CCc2ccc(O[C@@H](C)C(=O)NCCN3CCCC3)cc2[C@H]1c1cccc(F)c1 ZINC000034686405 569645282 /nfs/dbraw/zinc/64/52/82/569645282.db2.gz MFUWMRPOYLRKBI-RBTNQOKQSA-N 0 3 495.639 4.325 50 0 JIAAHN CC[C@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NCCN(C)C ZINC000034686444 569645310 /nfs/dbraw/zinc/64/53/10/569645310.db2.gz XQNSEQJYWDSLLU-SVBPBHIXSA-N 0 3 495.639 4.325 50 0 JIAAHN COc1cccc(N2CCN(C[C@H]3CN(C(=O)CC(C)C)C[C@H]3c3cccc(F)c3)CC2)c1 ZINC000034698425 569647769 /nfs/dbraw/zinc/64/77/69/569647769.db2.gz CGPNZHNLKMNKCC-NVQXNPDNSA-N 0 3 453.602 4.245 50 0 JIAAHN CC(C)(C)C(=O)N1CCCN(C(=O)CCN2CCc3sccc3[C@H]2c2ccccc2)CC1 ZINC000034830037 569663668 /nfs/dbraw/zinc/66/36/68/569663668.db2.gz MBKQOTNEMPQGAO-XMMPIXPASA-N 0 3 453.652 4.193 50 0 JIAAHN CCCN(Cc1c(C)nn(-c2ccc(F)cc2)c1N1CCN(C)CC1)Cc1cccc(OC)c1 ZINC000034836466 569665698 /nfs/dbraw/zinc/66/56/98/569665698.db2.gz PXYOKVALLVKZGP-UHFFFAOYSA-N 0 3 465.617 4.492 50 0 JIAAHN COc1ccc(NC(=O)[C@H]2C[C@H](Cc3ccccc3)N[C@@]23c2cc(C)cc(C)c2NC3=O)cc1 ZINC000035365935 569682769 /nfs/dbraw/zinc/68/27/69/569682769.db2.gz AHALAFDRAWUKBC-YBZFOXLFSA-N 0 3 455.558 4.319 50 0 biogenic JIAAHN Cc1ccc(-c2ccc(N3CCC[C@@H](C(=O)NCCCN(C)Cc4ccccc4)C3)nn2)cc1 ZINC000035398117 569688841 /nfs/dbraw/zinc/68/88/41/569688841.db2.gz NYFWWLFKZAJJKJ-RUZDIDTESA-N 0 3 457.622 4.307 50 0 JIAAHN O=C(CC1CCN(C(=O)NC2CCCCC2)CC1)NCCN1CCC(Cc2ccccc2)CC1 ZINC000035399199 569689707 /nfs/dbraw/zinc/68/97/07/569689707.db2.gz GROGKTFXHSCMSQ-UHFFFAOYSA-N 0 3 468.686 4.202 50 0 JIAAHN O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1 ZINC000035401106 569690782 /nfs/dbraw/zinc/69/07/82/569690782.db2.gz NGBGKWNLTGTBJU-UHFFFAOYSA-N 0 3 473.596 4.280 50 0 JIAAHN COc1ccc(NC(=O)[C@@H]2C[C@H](CC(C)C)N[C@]23C(=O)Nc2ccc(Br)cc23)cc1 ZINC000035828133 569712751 /nfs/dbraw/zinc/71/27/51/569712751.db2.gz CYFYLSKKHIEEQC-NVVBAYIOSA-N 0 3 472.383 4.268 50 0 JIAAHN COc1ccc(NC(=O)[C@@H]2Cc3ccccc3N3CCN(CCOc4ccccc4)C[C@H]23)cc1OC ZINC000035870110 569718116 /nfs/dbraw/zinc/71/81/16/569718116.db2.gz GNQYFLBKTXAFGZ-AOYPEHQESA-N 0 3 487.600 4.084 50 0 JIAAHN O=C(NCc1ccccc1C[NH+]1CCCC1)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000036442658 569775943 /nfs/dbraw/zinc/77/59/43/569775943.db2.gz OHFSWHWIMZRTIL-UHFFFAOYSA-N 0 3 467.566 4.152 50 0 JIAAHN COc1ccccc1N1CCN(Cc2coc([O-])c(C[NH+]3CCC(c4ccccc4)CC3)c2=O)CC1 ZINC000101410010 569797034 /nfs/dbraw/zinc/79/70/34/569797034.db2.gz YHJHVMVQCAUFQF-UHFFFAOYSA-N 0 3 489.616 4.056 50 0 JIAAHN CCOC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(F)cc2)cc1 ZINC000101874161 569806743 /nfs/dbraw/zinc/80/67/43/569806743.db2.gz OGAOLOLMINWSED-RJGXRXQPSA-N 0 3 460.461 4.054 50 0 JIAAHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 ZINC000101874161 569806745 /nfs/dbraw/zinc/80/67/45/569806745.db2.gz OGAOLOLMINWSED-RJGXRXQPSA-N 0 3 460.461 4.054 50 0 JIAAHN CC(C)(C)[C@H](CN1CCc2ccccc2C1)NC(=O)C1CCN(C(=O)c2cccs2)CC1 ZINC000040142746 569817701 /nfs/dbraw/zinc/81/77/01/569817701.db2.gz YEYSFRPVYVFLHY-QHCPKHFHSA-N 0 3 453.652 4.190 50 0 JIAAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000102730638 569818170 /nfs/dbraw/zinc/81/81/70/569818170.db2.gz JMFMTIDPAFEIIF-BHDDXSALSA-N 0 3 495.329 4.214 50 0 JIAAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000102730644 569818197 /nfs/dbraw/zinc/81/81/97/569818197.db2.gz JMFMTIDPAFEIIF-YPAWHYETSA-N 0 3 495.329 4.214 50 0 JIAAHN C[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)NCCN(C)C)o2)n1 ZINC000040399989 569827189 /nfs/dbraw/zinc/82/71/89/569827189.db2.gz WRHNAKJEBBBBMJ-CQSZACIVSA-N 0 3 471.549 4.051 50 0 JIAAHN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCC3)N2[C@H]1c1cc(C)ccc1C ZINC000102941204 569829592 /nfs/dbraw/zinc/82/95/92/569829592.db2.gz XBVBMXXOBWTYAH-DEOSSOPVSA-N 0 3 482.650 4.044 50 0 JIAAHN Cc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)N4CCCN(C)CC4)N32)cc1 ZINC000103230520 569833900 /nfs/dbraw/zinc/83/39/00/569833900.db2.gz PRVKVTDDRUXUCI-XMMPIXPASA-N 0 3 482.650 4.076 50 0 JIAAHN Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(CC(C)C)C[C@@H](O)COC(C)C)cc1 ZINC000105004196 569849639 /nfs/dbraw/zinc/84/96/39/569849639.db2.gz JHTRXDIXZHKHOX-RDGATRHJSA-N 0 3 488.694 4.305 50 0 JIAAHN COc1ccc(CN(C[C@H](C)O)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]32)cc1OC ZINC000105373464 569852931 /nfs/dbraw/zinc/85/29/31/569852931.db2.gz BEGSCXDXADKEKJ-JABKAWBMSA-N 0 3 457.611 4.201 50 0 biogenic JIAAHN CC(C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C[C@@H](C)O ZINC000169677075 569868452 /nfs/dbraw/zinc/86/84/52/569868452.db2.gz GULHOFFKYJGVCM-DYESRHJHSA-N 0 3 451.032 4.245 50 0 JIAAHN COC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@@H]3c2ccc(F)cc2)cc1 ZINC000230001936 570043420 /nfs/dbraw/zinc/04/34/20/570043420.db2.gz MKVKUCLVLAUIQG-BHDDXSALSA-N 0 3 480.879 4.317 50 0 JIAAHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 ZINC000230001936 570043421 /nfs/dbraw/zinc/04/34/21/570043421.db2.gz MKVKUCLVLAUIQG-BHDDXSALSA-N 0 3 480.879 4.317 50 0 JIAAHN CCN1CCC[C@@H]1CNC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000240444264 570052885 /nfs/dbraw/zinc/05/28/85/570052885.db2.gz FXBOTGJZPGRWHN-NOTUOJBMSA-N 0 3 479.621 4.097 50 0 JIAAHN CCN1CCC[C@@H]1CNC(=O)[C@H]1CCC(=O)N(c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000240444265 570052937 /nfs/dbraw/zinc/05/29/37/570052937.db2.gz FXBOTGJZPGRWHN-QSEAXJEQSA-N 0 3 479.621 4.097 50 0 JIAAHN CCN1CCN(C[C@H](O)CN2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@H]2CCC4)CC1 ZINC000245242266 570058742 /nfs/dbraw/zinc/05/87/42/570058742.db2.gz TWVJVHCTCLPIGE-RBJSKKJNSA-N 0 3 464.698 4.380 50 0 JIAAHN CCOC[C@H](O)CN(CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1 ZINC000245330644 570067013 /nfs/dbraw/zinc/06/70/13/570067013.db2.gz ZXNHOOYOSGDGRG-ZJSXRUAMSA-N 0 3 492.657 4.138 50 0 JIAAHN COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](C(C)C)N[C@]23C(=O)Nc2c3cc(C)cc2Cl)c1 ZINC000248341993 570078125 /nfs/dbraw/zinc/07/81/25/570078125.db2.gz XDHHNXATEBSGJO-KEWLPNKHSA-N 0 3 457.958 4.086 50 0 JIAAHN C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1 ZINC000003217441 194241256 /nfs/dbraw/zinc/24/12/56/194241256.db2.gz GNBPJUMNYBCRDY-OAQYLSRUSA-N 0 3 489.641 4.221 50 0 JIAAHN CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(CC)cc2)sc2c1CC(C)(C)NC2(C)C ZINC000003405752 194313552 /nfs/dbraw/zinc/31/35/52/194313552.db2.gz OLQMPHXBDXRENW-UHFFFAOYSA-N 0 3 472.607 4.442 50 0 JIAAHN CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN[C@H](c2ccccc2)C(C)C)c1 ZINC000009314824 194686674 /nfs/dbraw/zinc/68/66/74/194686674.db2.gz QIVLVJYORKERAN-QFIPXVFZSA-N 0 3 452.020 4.296 50 0 JIAAHN COc1cc(OC)cc(C(=O)N[C@H](C(=O)NC[C@@H](c2cccs2)N2CCC(C)CC2)C(C)C)c1 ZINC000012790903 195131893 /nfs/dbraw/zinc/13/18/93/195131893.db2.gz UDBCJWGSLHGDHB-UPVQGACJSA-N 0 3 487.666 4.109 50 0 JIAAHN COc1ccc(CN(CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]32)cc1OC ZINC000012865921 195161384 /nfs/dbraw/zinc/16/13/84/195161384.db2.gz DFILFLBFZIMCIO-SPHNKFIWSA-N 0 3 457.611 4.202 50 0 biogenic JIAAHN COc1ccc(CNC(=O)CNC(=S)N2CCN(Cc3ccc(C)cc3)C3(CCCCC3)C2)cc1 ZINC000020687343 195205534 /nfs/dbraw/zinc/20/55/34/195205534.db2.gz OHZLADDSKBSEGK-UHFFFAOYSA-N 0 3 494.705 4.015 50 0 JIAAHN Cc1cc(C)n(CCc2nc3c4ccccc4nc(NC4CCN(Cc5ccccc5)CC4)n3n2)n1 ZINC000021158023 195285217 /nfs/dbraw/zinc/28/52/17/195285217.db2.gz SRSSBZLQYZJMIP-UHFFFAOYSA-N 0 3 480.620 4.410 50 0 JIAAHN O=C(NCCc1cccs1)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000021525855 195304737 /nfs/dbraw/zinc/30/47/37/195304737.db2.gz ZRULFAXYRDEQFC-UHFFFAOYSA-N 0 3 459.619 4.295 50 0 JIAAHN O=C(NCCCN1CCN(Cc2ccccc2)CC1)c1cc(-c2ccccn2)nc2ccccc21 ZINC000021934172 195335972 /nfs/dbraw/zinc/33/59/72/195335972.db2.gz QPFMBMNGGSCOGG-UHFFFAOYSA-N 0 3 465.601 4.235 50 0 JIAAHN Cc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1ccc(CN2CCC[C@@H](C(N)=O)C2)cc1 ZINC000058323229 195377211 /nfs/dbraw/zinc/37/72/11/195377211.db2.gz FXBGRWYWRSZKDJ-GOSISDBHSA-N 0 3 452.555 4.207 50 0 JIAAHN Cc1cccc(Cl)c1S(=O)(=O)Oc1ccc(CN(CCN(C)C)C(=O)C2CCC2)cc1 ZINC000096293911 130048521 /nfs/dbraw/zinc/04/85/21/130048521.db2.gz NTJYURMQHCNROS-UHFFFAOYSA-N 0 3 465.015 4.106 50 0 JIAAHN CC(=O)c1cc(C(=O)NCc2nc(-c3cccc(NC(=O)[C@@H]4CCCN(C)C4)c3)oc2C)cs1 ZINC000014881361 518269956 /nfs/dbraw/zinc/26/99/56/518269956.db2.gz LSXLLHSZELZNGM-GOSISDBHSA-N 0 3 480.590 4.124 50 0 JIAAHN CCCN1CCN(CCCNC(=O)c2ccc3c(c2)sc2nc(-c4ccc(OC)cc4)cn32)CC1 ZINC000020490331 519858116 /nfs/dbraw/zinc/85/81/16/519858116.db2.gz YDLKSLQSZJFCTB-UHFFFAOYSA-N 0 3 491.661 4.372 50 0 JIAAHN CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(NC(C)=O)s2)CCO3)C1 ZINC000014955380 520539569 /nfs/dbraw/zinc/53/95/69/520539569.db2.gz AMVOWMNDMFYAKE-QFIPXVFZSA-N 0 3 498.693 4.182 50 0 JIAAHN CCOc1cc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CSC)[C@@H]3OC)ccc1OC ZINC000014987144 520697738 /nfs/dbraw/zinc/69/77/38/520697738.db2.gz YLYBGUUKVROLIJ-FTJBHMTQSA-N 0 3 484.662 4.177 50 0 JIAAHN CC1CCN(C(=O)c2cc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc2N2CC[NH2+]CC2)CC1 ZINC000033121230 520989250 /nfs/dbraw/zinc/98/92/50/520989250.db2.gz WENGRVWKVSZKOL-UHFFFAOYSA-N 0 3 498.693 4.067 50 0 JIAAHN CCN(CCNC(=O)C1CCN(c2cc(-c3cccc(C)c3)ncn2)CC1)Cc1ccccc1 ZINC000045337845 521052053 /nfs/dbraw/zinc/05/20/53/521052053.db2.gz PDSVVVWFVVRKBV-UHFFFAOYSA-N 0 3 457.622 4.307 50 0 JIAAHN CCN(CCNC(=O)[C@H]1CCCN(c2ccnc(-c3cccc(F)c3)n2)C1)Cc1ccccc1 ZINC000064929070 521067998 /nfs/dbraw/zinc/06/79/98/521067998.db2.gz XQVZFZQJMXQBBC-QHCPKHFHSA-N 0 3 461.585 4.137 50 0 JIAAHN CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OCC ZINC000016750731 521247560 /nfs/dbraw/zinc/24/75/60/521247560.db2.gz BUKSMUQBGCWAHC-XMMPIXPASA-N 0 3 464.562 4.396 50 0 JIAAHN CCCCc1ncc(CN2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)[nH]1 ZINC000012304689 521294719 /nfs/dbraw/zinc/29/47/19/521294719.db2.gz CCSRYMWFQABPGB-DEOSSOPVSA-N 0 3 450.587 4.112 50 0 JIAAHN CCOC(=O)c1sc(NC(=S)NC2CCN(Cc3ccccc3)CC2)c(C(=O)OCC)c1C ZINC000016346288 521615201 /nfs/dbraw/zinc/61/52/01/521615201.db2.gz WECZQBLWSYGCRW-UHFFFAOYSA-N 0 3 489.663 4.361 50 0 JIAAHN CCN1C[C@@H](CN(C)Cc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)CC1=O ZINC000012313900 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4.229 50 0 biogenic JIAAHN COc1cccc(CN2C(=O)N[C@](C)(C3CCN(Cc4cc(C)cc(C)c4)CC3)C2=O)c1OC ZINC000011782347 555812642 /nfs/dbraw/zinc/81/26/42/555812642.db2.gz SDJZNIUZNMRIQH-HHHXNRCGSA-N 0 3 465.594 4.043 50 0 JIAAHN COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN([C@H](C)Cc1ccccc1F)CC2 ZINC000014531161 555818379 /nfs/dbraw/zinc/81/83/79/555818379.db2.gz VMUZFYHBZDMWTI-OAQYLSRUSA-N 0 3 467.585 4.092 50 0 JIAAHN O=C(NCCCN1CCc2ccccc2C1)c1ccc(NC(=O)N2CCSc3ncccc32)cc1 ZINC000020565101 555819500 /nfs/dbraw/zinc/81/95/00/555819500.db2.gz XECUZJXAEBBFLT-UHFFFAOYSA-N 0 3 487.629 4.404 50 0 JIAAHN COc1cccc(CN2CCC([C@@]3(c4ccccn4)NC(=O)N(CCc4cccs4)C3=O)CC2)c1 ZINC000011790240 555826034 /nfs/dbraw/zinc/82/60/34/555826034.db2.gz VXSREWYVSJGMSS-MHZLTWQESA-N 0 3 490.629 4.054 50 0 JIAAHN CC(=O)Nc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3Cc2ccccc2)cc1 ZINC000014537616 555827112 /nfs/dbraw/zinc/82/71/12/555827112.db2.gz IGPBEXROURYNJL-UHFFFAOYSA-N 0 3 497.599 4.039 50 0 JIAAHN COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2cccc(OC)c2)CC3)cc1 ZINC000014538580 555828239 /nfs/dbraw/zinc/82/82/39/555828239.db2.gz PTQWNMGWAKTJEB-UHFFFAOYSA-N 0 3 479.621 4.201 50 0 JIAAHN Cc1c(C)n(Cc2ccc(Cl)cc2)c2ccc(C(=O)NCCCN3CCN(C)CC3)cc12 ZINC000020597582 555839326 /nfs/dbraw/zinc/83/93/26/555839326.db2.gz CWFWGYVYPCDWFX-UHFFFAOYSA-N 0 3 453.030 4.327 50 0 JIAAHN COc1ccc(CN2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)c2ccccc12 ZINC000011869062 555845651 /nfs/dbraw/zinc/84/56/51/555845651.db2.gz SXKAYVAOUWYUSP-OAQYLSRUSA-N 0 3 483.616 4.308 50 0 JIAAHN CCOc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)cc1 ZINC000011869662 555845933 /nfs/dbraw/zinc/84/59/33/555845933.db2.gz UJGJDTIJNUXULV-MHZLTWQESA-N 0 3 460.622 4.414 50 0 JIAAHN CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(OC)cc2OC)CCO3)C1 ZINC000011871597 555847174 /nfs/dbraw/zinc/84/71/74/555847174.db2.gz KUQAZDQPWWWSGM-XMMPIXPASA-N 0 3 495.664 4.179 50 0 JIAAHN CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1c[nH]nc1-c1ccc(F)cc1)CC2 ZINC000011912160 555860240 /nfs/dbraw/zinc/86/02/40/555860240.db2.gz HDNWDANCKIVNCY-FTJBHMTQSA-N 0 3 494.636 4.299 50 0 JIAAHN COc1cc(C[C@@H]2CC(CNCCCc3c(C)[nH]c4ccccc43)=NO2)c(OC)c2c1OCO2 ZINC000015082621 555873657 /nfs/dbraw/zinc/87/36/57/555873657.db2.gz FWQGIXSNTZTUJI-LJQANCHMSA-N 0 3 465.550 4.132 50 0 JIAAHN COc1ccc(F)c(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)c1 ZINC000012079250 555902823 /nfs/dbraw/zinc/90/28/23/555902823.db2.gz WQOVYNUBAJFLEY-UHFFFAOYSA-N 0 3 477.580 4.108 50 0 JIAAHN COc1cc(CN2C(=O)CC[C@@H]3CN(C/C=C/c4ccccc4)CC[C@@H]32)cc(OC)c1OC ZINC000012161441 555930972 /nfs/dbraw/zinc/93/09/72/555930972.db2.gz KRXVHDREOFRQPX-ROOIWUQASA-N 0 3 450.579 4.239 50 0 JIAAHN COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3cc(C)c(OC)cc3C)C2)cc1 ZINC000012191647 555939133 /nfs/dbraw/zinc/93/91/33/555939133.db2.gz RIMUBBNDHJDUKU-FTJBHMTQSA-N 0 3 497.705 4.220 50 0 JIAAHN CCn1c2c(nc(CCC(=O)Nc3cccc(CN4CCCC4)c3)c1=O)c(C)nn2-c1ccccc1 ZINC000015780055 555999009 /nfs/dbraw/zinc/99/90/09/555999009.db2.gz DFTHRMLZPFFCLO-UHFFFAOYSA-N 0 3 484.604 4.078 50 0 JIAAHN COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCCN(Cc4ccccc4)CC3)cc2)cc1 ZINC000023354998 556048422 /nfs/dbraw/zinc/04/84/22/556048422.db2.gz LUDJNJJSUUOWHU-UHFFFAOYSA-N 0 3 472.589 4.094 50 0 JIAAHN COc1cccc(/C=C2/Sc3ccc(C(=O)NCCN4CCCCCC4)cc3NC2=O)c1 ZINC000015880020 556051645 /nfs/dbraw/zinc/05/16/45/556051645.db2.gz UZKQDVQDTPMLND-XQNSMLJCSA-N 0 3 451.592 4.386 50 0 JIAAHN Cc1oc(-c2ccc(C)cc2)nc1CS(=O)(=O)CC(=O)NCCCN(Cc1ccccc1)C(C)C ZINC000015944292 556080561 /nfs/dbraw/zinc/08/05/61/556080561.db2.gz HPXWOFVLTDIXGB-UHFFFAOYSA-N 0 3 497.661 4.290 50 0 JIAAHN O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(F)cc1 ZINC000012909820 556128802 /nfs/dbraw/zinc/12/88/02/556128802.db2.gz CVJCJTHGGKVPLF-SQHAQQRYSA-N 0 3 484.575 4.039 50 0 JIAAHN Cc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)NC[C@@H](c2ccccc2)[NH+](C)C)c1 ZINC000028957076 556344458 /nfs/dbraw/zinc/34/44/58/556344458.db2.gz VDFZCEHBMINOHK-DEOSSOPVSA-N 0 3 451.592 4.137 50 0 JIAAHN Cc1cc(C)cc(OC[C@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)c1 ZINC000008666907 562948962 /nfs/dbraw/zinc/94/89/62/562948962.db2.gz FRBVGIBVLCZGTH-HSZRJFAPSA-N 0 3 472.585 4.205 50 0 JIAAHN O=C(CCCc1nnc(C(=O)Nc2ccccc2)s1)NCC1CCN(Cc2ccccc2F)CC1 ZINC000032995335 569610268 /nfs/dbraw/zinc/61/02/68/569610268.db2.gz OJLRVZUVUDOVBI-UHFFFAOYSA-N 0 3 495.624 4.281 50 0 JIAAHN COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CC(C)C)N[C@]23C(=O)Nc2c3cc(C)cc2Cl)c1 ZINC000064165584 569616419 /nfs/dbraw/zinc/61/64/19/569616419.db2.gz NQBXAZUVKPFFEI-LCAJTWGOSA-N 0 3 471.985 4.476 50 0 JIAAHN Cc1sc(-c2nc(-c3cccc(F)c3)no2)cc1S(=O)(=O)NCCCN1CCC(C)CC1 ZINC000064450529 569617045 /nfs/dbraw/zinc/61/70/45/569617045.db2.gz RJBANUFBNVYWGC-UHFFFAOYSA-N 0 3 478.615 4.313 50 0 JIAAHN Cc1nnc(C(=O)Nc2cccc(C(=O)NCC3CCN(Cc4ccc(C)cc4)CC3)c2)s1 ZINC000033022628 569619346 /nfs/dbraw/zinc/61/93/46/569619346.db2.gz GWPGHCVDFWRSAE-UHFFFAOYSA-N 0 3 463.607 4.049 50 0 JIAAHN COc1ccc2cc3n(c2c1)C[C@](C)(C(=O)NC1CCCCC1)N(CCN1CCCC[C@H]1C)C3=O ZINC000033332088 569624794 /nfs/dbraw/zinc/62/47/94/569624794.db2.gz NWHPHEKDSYMWAD-PIIWDFAUSA-N 0 3 480.653 4.188 50 0 JIAAHN CCN(CCNC(=O)C1CCN(c2cc(-c3cccc(F)c3)ncn2)CC1)Cc1ccccc1 ZINC000064872972 569640776 /nfs/dbraw/zinc/64/07/76/569640776.db2.gz NXVUQBRQXXLBOT-UHFFFAOYSA-N 0 3 461.585 4.137 50 0 JIAAHN CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NCCN(C)C ZINC000034686445 569645332 /nfs/dbraw/zinc/64/53/32/569645332.db2.gz XQNSEQJYWDSLLU-SXOMAYOGSA-N 0 3 495.639 4.325 50 0 JIAAHN CCN(CCNC(=O)[C@@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1)Cc1ccccc1 ZINC000065023518 569649791 /nfs/dbraw/zinc/64/97/91/569649791.db2.gz APWQGZLYVVIUDV-HSZRJFAPSA-N 0 3 461.585 4.137 50 0 JIAAHN O=C(CCN1CCc2sccc2[C@@H]1c1ccccc1)N1CCCN(C(=O)Cc2cccs2)CC1 ZINC000034830057 569663528 /nfs/dbraw/zinc/66/35/28/569663528.db2.gz XKCWTACZOPBOHR-MHZLTWQESA-N 0 3 493.698 4.451 50 0 JIAAHN COC(=O)c1ccc2c(c1)nc(N1CCN(C3CCCCC3)CC1)n(-c1cccc(Cl)c1)c2=O ZINC000065306653 569672153 /nfs/dbraw/zinc/67/21/53/569672153.db2.gz QPNISRYZOJBALR-UHFFFAOYSA-N 0 3 480.996 4.280 50 0 JIAAHN Cc1ccc2c(c1)[C@]1(C(=O)N2)C(=C(O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 ZINC000035374614 569684115 /nfs/dbraw/zinc/68/41/15/569684115.db2.gz JOPUQPAPCXEEHS-ADTKTOCISA-N 0 3 463.537 4.010 50 0 JIAAHN Cc1cccc2c1NC(=O)[C@]21C(=C(O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN21 ZINC000035374518 569684220 /nfs/dbraw/zinc/68/42/20/569684220.db2.gz NEPASYFAGKCLAO-CRKZPIATSA-N 0 3 463.537 4.010 50 0 JIAAHN CCN(CCNC(=O)[C@@H]1CCCN(c2ccc(-c3ccc(C)cc3)nn2)C1)Cc1ccccc1 ZINC000035398144 569688866 /nfs/dbraw/zinc/68/88/66/569688866.db2.gz LLJUDLLLVLVYNH-RUZDIDTESA-N 0 3 457.622 4.307 50 0 JIAAHN Cc1cccc(-c2ccc(N3CCC[C@H](C(=O)NC4CCN(Cc5ccccc5)CC4)C3)nn2)c1 ZINC000035398264 569688873 /nfs/dbraw/zinc/68/88/73/569688873.db2.gz BHBABHUTDANHMX-VWLOTQADSA-N 0 3 469.633 4.449 50 0 JIAAHN C[C@H](C(=O)NCCN1CCCC[C@@H]1C)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 ZINC000035454173 569697413 /nfs/dbraw/zinc/69/74/13/569697413.db2.gz YFVNZYNFFOSIJQ-ROUUACIJSA-N 0 3 459.034 4.300 50 0 JIAAHN O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2ncc(-c3ccccc3)cn2)CC1 ZINC000035455290 569697690 /nfs/dbraw/zinc/69/76/90/569697690.db2.gz DPAYMJAMLGFHAT-UHFFFAOYSA-N 0 3 455.606 4.141 50 0 JIAAHN O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2ncc(-c3ccc(F)cc3)cn2)CC1 ZINC000035455253 569697712 /nfs/dbraw/zinc/69/77/12/569697712.db2.gz MTCYJDDUMGLWLK-UHFFFAOYSA-N 0 3 473.596 4.280 50 0 JIAAHN CN(C)CCOc1cccc(CNC(=O)c2ccc(SCc3cn4ccccc4n3)cc2)c1 ZINC000071941759 569699263 /nfs/dbraw/zinc/69/92/63/569699263.db2.gz IBOLBKMXOLTHPD-UHFFFAOYSA-N 0 3 460.603 4.497 50 0 JIAAHN COCCOC(=O)Nc1cccc(NC(=O)N(CCN(C)C)Cc2ccc(Br)cc2)c1 ZINC000078699033 569706446 /nfs/dbraw/zinc/70/64/46/569706446.db2.gz SJILGINUBYTEBK-UHFFFAOYSA-N 0 3 493.402 4.240 50 0 JIAAHN COc1ccc(NC(=O)[C@@H]2Cc3ccccc3N3CCN(CCc4ccccc4)C[C@H]23)cc1OC ZINC000035870026 569718051 /nfs/dbraw/zinc/71/80/51/569718051.db2.gz DBXWCYGZMPBZQJ-AOYPEHQESA-N 0 3 471.601 4.248 50 0 JIAAHN CCCSc1ccccc1N1CCN(CCCCn2c(=O)[nH]c3ccc(Cl)cc3c2=O)CC1 ZINC000096027676 569732116 /nfs/dbraw/zinc/73/21/16/569732116.db2.gz ZJNGQZLRKYXSIL-UHFFFAOYSA-N 0 3 487.069 4.448 50 0 JIAAHN Cc1cccc(Cc2c(C)nc(-c3ccccc3)nc2N2CCN(C[C@H](O)CN3CCCCC3)CC2)c1 ZINC000036340602 569764028 /nfs/dbraw/zinc/76/40/28/569764028.db2.gz NDQIHZVZSQKXSX-MUUNZHRXSA-N 0 3 499.703 4.320 50 0 JIAAHN CCOC(=O)c1c(C)oc2ncnc(NCCCN3CCN(c4cccc(C)c4)[C@H](C)C3)c21 ZINC000037008904 569781185 /nfs/dbraw/zinc/78/11/85/569781185.db2.gz NSXFHWTXBOKGER-GOSISDBHSA-N 0 3 451.571 4.029 50 0 JIAAHN CC(C)c1ccc(-c2nc(N3CCN(CCc4ccccc4)CC3)nc3nn(C)c(N)c32)cc1 ZINC000037360885 569784091 /nfs/dbraw/zinc/78/40/91/569784091.db2.gz AZYXTAJWWJXAKU-UHFFFAOYSA-N 0 3 455.610 4.101 50 0 JIAAHN Nc1c2c(nn1-c1ccc(Cl)cc1)nc(NCCN1CCCCC1)nc2-c1ccc2c(c1)OCO2 ZINC000037376000 569784306 /nfs/dbraw/zinc/78/43/06/569784306.db2.gz YCWWKOKIIAFDNR-UHFFFAOYSA-N 0 3 491.983 4.345 50 0 JIAAHN CC(C)N1CCN(c2nc3nn(-c4cc(F)ccc4F)c(N)c3c(-c3cccc(F)c3)n2)CC1 ZINC000037376362 569784351 /nfs/dbraw/zinc/78/43/51/569784351.db2.gz QYSPTWMIVFIDTR-UHFFFAOYSA-N 0 3 467.499 4.012 50 0 JIAAHN CC(=O)Nc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000101223827 569787455 /nfs/dbraw/zinc/78/74/55/569787455.db2.gz BCRALWJTFKMIOT-ZLNRFVROSA-N 0 3 461.905 4.350 50 0 JIAAHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4C)[C@@H](c4cccs4)[C@H]3C2=O)cc1 ZINC000101268063 569788584 /nfs/dbraw/zinc/78/85/84/569788584.db2.gz GCEGBVWWMQCHPV-BHIFYINESA-N 0 3 462.527 4.284 50 0 JIAAHN CCC(=O)N1CCc2ccc(OCc3ccc(C(=O)NCCN(C)C)o3)cc2[C@@H]1c1cccc(F)c1 ZINC000037605366 569798735 /nfs/dbraw/zinc/79/87/35/569798735.db2.gz YZXRWDLPTGWRTE-MHZLTWQESA-N 0 3 493.579 4.173 50 0 JIAAHN CCOC(=O)c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(F)cc2)cc1 ZINC000101874165 569806766 /nfs/dbraw/zinc/80/67/66/569806766.db2.gz OGAOLOLMINWSED-XPWALMASSA-N 0 3 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Cc1ccc(CN2C(=O)COc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc32)cc1 ZINC000035377520 569685262 /nfs/dbraw/zinc/68/52/62/569685262.db2.gz WWWMFGUVRKFCNB-UHFFFAOYSA-N 0 3 469.585 4.315 50 0 JIAAHN O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2ccc(-c3ccccc3)nn2)CC1 ZINC000035398339 569688817 /nfs/dbraw/zinc/68/88/17/569688817.db2.gz XSRIBTPWEPEPDU-UHFFFAOYSA-N 0 3 455.606 4.141 50 0 JIAAHN O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN(c2ccnc(-c3ccc(F)cc3)n2)C1 ZINC000035422801 569692914 /nfs/dbraw/zinc/69/29/14/569692914.db2.gz IFTSYJLCKPNVPC-QHCPKHFHSA-N 0 3 473.596 4.280 50 0 JIAAHN Cc1nc(-c2ccccc2)sc1C(=O)N1CCC([C@H](C)C(=O)NCCN2CCCCC2)CC1 ZINC000035454723 569697507 /nfs/dbraw/zinc/69/75/07/569697507.db2.gz YJYIXYZPOXXWAJ-IBGZPJMESA-N 0 3 468.667 4.209 50 0 JIAAHN Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC(CC(=O)NCCN2CCCC[C@H]2C)CC1 ZINC000035454754 569697600 /nfs/dbraw/zinc/69/76/00/569697600.db2.gz AHKRTJMBYGVAQT-GOSISDBHSA-N 0 3 486.657 4.491 50 0 JIAAHN Cc1c(C(=O)Nc2ccccc2CN2CCC[C@H](C(N)=O)C2)sc2nc(C3CC3)nc(C)c12 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/nfs/dbraw/zinc/81/59/95/569815995.db2.gz JUYLTHWTUZNFHE-AVRDEDQJSA-N 0 3 463.669 4.124 50 0 JIAAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccc(Cl)cc2)ccc1O ZINC000102757337 569821571 /nfs/dbraw/zinc/82/15/71/569821571.db2.gz XNAWUXHNKFQZPE-YPAWHYETSA-N 0 3 450.878 4.105 50 0 JIAAHN CCC1=C(C(=O)OC)[C@@H](c2ccc(C)cc2C)N2C(CC(=O)N(C)C3CCN(C)CC3)=CSC2=N1 ZINC000102936541 569829155 /nfs/dbraw/zinc/82/91/55/569829155.db2.gz DZTWNCRIGUCFIY-RUZDIDTESA-N 0 3 496.677 4.384 50 0 JIAAHN CC[C@@H](C)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C[C@@H](O)COC ZINC000105003686 569849413 /nfs/dbraw/zinc/84/94/13/569849413.db2.gz KCOZYKQGMBDKDH-TZIWHRDSSA-N 0 3 453.583 4.496 50 0 JIAAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Br)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000137719039 569865226 /nfs/dbraw/zinc/86/52/26/569865226.db2.gz LMTGYTVVQHRCGZ-BHDDXSALSA-N 0 3 495.329 4.214 50 0 JIAAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Br)C(=O)C3ON2c2ccccc2)ccc1O ZINC000137719039 569865227 /nfs/dbraw/zinc/86/52/27/569865227.db2.gz LMTGYTVVQHRCGZ-BHDDXSALSA-N 0 3 495.329 4.214 50 0 JIAAHN CC[C@H](C)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C[C@@H](O)COC ZINC000169680063 569870035 /nfs/dbraw/zinc/87/00/35/569870035.db2.gz NECKLZRDSAEBIE-PZJWPPBQSA-N 0 3 453.583 4.496 50 0 JIAAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(F)c(F)c4)[C@@H]3C2=O)cc1 ZINC000230051916 570044162 /nfs/dbraw/zinc/04/41/62/570044162.db2.gz MEOVXIPFMQXRAW-YTFSRNRJSA-N 0 3 450.441 4.415 50 0 JIAAHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C)cc4)[C@H]3C2=O)cc1 ZINC000238924296 570047948 /nfs/dbraw/zinc/04/79/48/570047948.db2.gz RTCSXXQUPAKSCE-WXFUMESZSA-N 0 3 456.498 4.223 50 0 JIAAHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C1=O)CCCC2 ZINC000239377952 570051335 /nfs/dbraw/zinc/05/13/35/570051335.db2.gz OFXKPXNHFCOXLP-DNVJHFABSA-N 0 3 488.565 4.465 50 0 JIAAHN C[C@@H]1CCCCN1CCN1C(=O)c2ccc(-c3ccco3)n2C[C@]1(C)C(=O)NC1CCCCC1 ZINC000245228522 570055510 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CN(C)[C@H](CNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)c1ccccc1 ZINC000002657256 554272308 /nfs/dbraw/zinc/27/23/08/554272308.db2.gz INAXWDLWLIDELO-HSZRJFAPSA-N 0 3 476.577 4.036 50 0 JIAAHN O=C(c1cnn2c1nc(-c1cccc3ccccc31)cc2C(F)(F)F)N1CCN2CCC[C@H]2C1 ZINC000002777763 554340384 /nfs/dbraw/zinc/34/03/84/554340384.db2.gz MDMPKJPKACCAGT-KRWDZBQOSA-N 0 3 465.479 4.489 50 0 JIAAHN CCN(CC)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1cccc(OC)c1 ZINC000002890372 554409115 /nfs/dbraw/zinc/40/91/15/554409115.db2.gz YOELAPDOLJYUBV-NRFANRHFSA-N 0 3 485.378 4.451 50 0 JIAAHN O=C(c1nn2c(nc(-c3ccccc3)cc2C(F)(F)F)c1Br)N1CCN2CCC[C@@H]2C1 ZINC000008444801 554594421 /nfs/dbraw/zinc/59/44/21/554594421.db2.gz OIHDSMHPHPZZFH-CQSZACIVSA-N 0 3 494.315 4.098 50 0 JIAAHN Cc1c([O-])ccc2c(C)c(CC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@H]56)[C@@H]43)c(=O)oc12 ZINC000008879804 554775408 /nfs/dbraw/zinc/77/54/08/554775408.db2.gz JSTREGLAPOVMCR-XOKJFZFGSA-N 0 3 462.590 4.080 50 0 biogenic JIAAHN Cc1c([O-])ccc2c(C)c(CC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@H+]6CCCC[C@H]56)[C@@H]43)c(=O)oc12 ZINC000008879804 554775411 /nfs/dbraw/zinc/77/54/11/554775411.db2.gz JSTREGLAPOVMCR-XOKJFZFGSA-N 0 3 462.590 4.080 50 0 biogenic JIAAHN Cc1ccccc1Cn1c2cnccc2nc1SCc1ccc(C(=O)NCCN(C)C)cc1 ZINC000008913431 554805681 /nfs/dbraw/zinc/80/56/81/554805681.db2.gz NQFWVNVBSSIGFE-UHFFFAOYSA-N 0 3 459.619 4.372 50 0 JIAAHN Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000008965359 554839746 /nfs/dbraw/zinc/83/97/46/554839746.db2.gz HEAOQBYAKXCOCB-UHFFFAOYSA-N 0 3 497.643 4.365 50 0 JIAAHN Cc1cc(=O)oc2c3c(cc(OCC(=O)NC4CCN(Cc5ccccc5)CC4)c12)OC(C)(C)CC3 ZINC000008971211 554843986 /nfs/dbraw/zinc/84/39/86/554843986.db2.gz ZXYDZMCYGIOPHW-UHFFFAOYSA-N 0 3 490.600 4.365 50 0 biogenic JIAAHN CC1=C(C(=O)Nc2ccc(C(=O)NCC3CCN(Cc4ccccc4F)CC3)cc2)SCCO1 ZINC000009115349 554902157 /nfs/dbraw/zinc/90/21/57/554902157.db2.gz PCWTXWTXMHOFIK-UHFFFAOYSA-N 0 3 483.609 4.401 50 0 JIAAHN CN(C)CCNC(=O)c1ccc(Cn2c(SCc3ccccc3F)nc3cccnc32)cc1 ZINC000009151312 554938150 /nfs/dbraw/zinc/93/81/50/554938150.db2.gz NPWZEKPTCDDTJD-UHFFFAOYSA-N 0 3 463.582 4.202 50 0 JIAAHN O=C(NCc1ccc(F)cc1)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000009251632 555025988 /nfs/dbraw/zinc/02/59/88/555025988.db2.gz CWFGNHHKIJFGTI-UHFFFAOYSA-N 0 3 457.553 4.331 50 0 JIAAHN CCN(C(=O)CSc1nc2ccsc2c(=O)n1CCCN1CCCCC1)c1ccccc1 ZINC000009274377 555046897 /nfs/dbraw/zinc/04/68/97/555046897.db2.gz FOPNNOGUNFHFKK-UHFFFAOYSA-N 0 3 470.664 4.479 50 0 JIAAHN Cc1nn([C@H](C)C(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)c2c3ccccc3sc21 ZINC000009288907 555062838 /nfs/dbraw/zinc/06/28/38/555062838.db2.gz JJFHQUVZGVNICY-GOSISDBHSA-N 0 3 460.603 4.261 50 0 JIAAHN CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(c2cccc(C)c2C)CC1 ZINC000009432088 555201037 /nfs/dbraw/zinc/20/10/37/555201037.db2.gz PLSXJBKFJYHEJW-UHFFFAOYSA-N 0 3 478.593 4.121 50 0 JIAAHN COc1ccc([C@H](CNC(=O)Cn2c3ccccc3nc2-c2cscn2)N2CCCC2)cc1 ZINC000009467288 555244037 /nfs/dbraw/zinc/24/40/37/555244037.db2.gz UQYIMKHCACZOGE-QHCPKHFHSA-N 0 3 461.591 4.122 50 0 JIAAHN Cc1nnc2c(N3CCN(C4CCCCC4)CC3)nc3ccc(C(=O)c4ccccc4)cc3n12 ZINC000009561370 555359419 /nfs/dbraw/zinc/35/94/19/555359419.db2.gz GBMJADSBECEXCU-UHFFFAOYSA-N 0 3 454.578 4.272 50 0 JIAAHN Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NC[C@@H](c3ccccc3)[NH+](C)C)c2)cc1 ZINC000009715578 555447986 /nfs/dbraw/zinc/44/79/86/555447986.db2.gz RPXXCWIXEDKDHH-DEOSSOPVSA-N 0 3 451.592 4.137 50 0 JIAAHN Cc1ccc(OC[C@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)c(C)c1 ZINC000009781777 555502066 /nfs/dbraw/zinc/50/20/66/555502066.db2.gz SQOFOAUCCPBVQO-HSZRJFAPSA-N 0 3 472.585 4.205 50 0 JIAAHN Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CN1CCN(CCO)CC1 ZINC000019908818 555536830 /nfs/dbraw/zinc/53/68/30/555536830.db2.gz WRHDRDKHVCODEV-SANMLTNESA-N 0 3 469.629 4.255 50 0 JIAAHN COc1ccc(CCN2C(=O)C(CC(=O)Nc3ccc(NC(C)=O)cc3)n3c4ccccc4nc32)cc1 ZINC000019962215 555573672 /nfs/dbraw/zinc/57/36/72/555573672.db2.gz QVMRQXDTYQAFMB-VWLOTQADSA-N 0 3 497.555 4.163 50 0 JIAAHN CCN(CC)CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000011614765 555791589 /nfs/dbraw/zinc/79/15/89/555791589.db2.gz FPTRJOCEYPPLOP-QHCPKHFHSA-N 0 3 450.535 4.006 50 0 JIAAHN CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@@H](NCc1nc(-c3ccccc3)cs1)CC2 ZINC000014533537 555821592 /nfs/dbraw/zinc/82/15/92/555821592.db2.gz QNEYSMTUJNRBGM-NRFANRHFSA-N 0 3 471.630 4.463 50 0 JIAAHN CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1c[nH]nc1-c1ccc(F)cc1)CC2 ZINC000014542188 555832991 /nfs/dbraw/zinc/83/29/91/555832991.db2.gz RLIZHIJCKUQPEA-UHFFFAOYSA-N 0 3 491.567 4.043 50 0 JIAAHN CN(C)Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)cc1 ZINC000015140348 555880411 /nfs/dbraw/zinc/88/04/11/555880411.db2.gz OLRVJPBLISUTDY-UHFFFAOYSA-N 0 3 472.010 4.157 50 0 JIAAHN CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1cccc(OCCO)c1)CC2 ZINC000012001352 555882436 /nfs/dbraw/zinc/88/24/36/555882436.db2.gz ROPNCKYQCIERFP-FTJBHMTQSA-N 0 3 492.641 4.153 50 0 JIAAHN CC[C@@]1(C2CCN(C/C(C)=C/c3ccco3)CC2)NC(=O)N(CCc2scnc2C)C1=O ZINC000012037336 555890425 /nfs/dbraw/zinc/89/04/25/555890425.db2.gz RYQWYQIZGVEPSX-DTKKNGCVSA-N 0 3 456.612 4.103 50 0 JIAAHN CCC(=O)N[C@H](c1nnc2n1CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2)C(C)C ZINC000012132855 555912300 /nfs/dbraw/zinc/91/23/00/555912300.db2.gz RADLQFIFSDMRQZ-SANMLTNESA-N 0 3 460.626 4.328 50 0 JIAAHN CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2cc(C)cc(C)c2s1 ZINC000012140900 555920151 /nfs/dbraw/zinc/92/01/51/555920151.db2.gz ZIOVHVUVXTUTOQ-UHFFFAOYSA-N 0 3 488.679 4.152 50 0 JIAAHN C[C@@]1(C(=O)NC2CCCCC2)Cn2c(cc3ccccc32)C(=O)N1CCN1CCCCCC1 ZINC000015676939 555940629 /nfs/dbraw/zinc/94/06/29/555940629.db2.gz SPSOJYLTBABUHB-MHZLTWQESA-N 0 3 450.627 4.181 50 0 JIAAHN CN(Cc1cccc(OCCNC(=O)[C@@H]2CCCCCN2C)c1)Cc1cccc2cccnc21 ZINC000012283556 555948669 /nfs/dbraw/zinc/94/86/69/555948669.db2.gz PXXLZIHZSLQOSN-SANMLTNESA-N 0 3 460.622 4.236 50 0 JIAAHN COc1ccc(-c2cnc3ncnn3c2N2CCN(Cc3c(C)cc(C)cc3C)CC2)cc1OC ZINC000025149317 556189388 /nfs/dbraw/zinc/18/93/88/556189388.db2.gz FYQNPMGWETYTRM-UHFFFAOYSA-N 0 3 472.593 4.056 50 0 JIAAHN COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccccc2)N2CCCC2)cc1 ZINC000013069509 556266077 /nfs/dbraw/zinc/26/60/77/556266077.db2.gz SHDWYDYXXMHZFH-RUZDIDTESA-N 0 3 493.629 4.087 50 0 JIAAHN COc1ccc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)c1 ZINC000017886288 556269628 /nfs/dbraw/zinc/26/96/28/556269628.db2.gz ZWXHENJJFBRMMR-ZLNRFVROSA-N 0 3 464.905 4.408 50 0 JIAAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2ccc(Cl)cc2)ccc1O ZINC000018068119 556283202 /nfs/dbraw/zinc/28/32/02/556283202.db2.gz AUPQKCUGFNPISI-ZRBLBEILSA-N 0 3 464.905 4.414 50 0 JIAAHN CN1CCN(CCCn2c(-c3ccc(Br)cc3)cn3c4ccccc4nc32)CC1 ZINC000019363005 556345414 /nfs/dbraw/zinc/34/54/14/556345414.db2.gz HXBVBVNVGQSFMG-UHFFFAOYSA-N 0 3 452.400 4.356 50 0 JIAAHN Cc1nc2sc3c(nc(N4CCNCC4)n(-c4cccc(Cl)c4)c3=O)c2c2c1COC(C)(C)C2 ZINC000013135588 556366516 /nfs/dbraw/zinc/36/65/16/556366516.db2.gz VQNAXOUXFPRYLE-UHFFFAOYSA-N 0 3 496.036 4.218 50 0 JIAAHN Cc1cc(C(=O)NCc2nnc3n2CCN(Cc2cccc(-c4ccccc4C)c2)CC3)c(C)o1 ZINC000019781807 556369516 /nfs/dbraw/zinc/36/95/16/556369516.db2.gz VOSCWSGJKYYQIY-UHFFFAOYSA-N 0 3 469.589 4.452 50 0 JIAAHN CN1CCC2(CC1)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c3ccc(Cl)cc3)C1)c1ccccc1O2 ZINC000032678754 556469778 /nfs/dbraw/zinc/46/97/78/556469778.db2.gz FCTZOKMACCURIP-NFBKMPQASA-N 0 3 482.024 4.297 50 0 JIAAHN C[C@@H](C(=O)NCCN1CCC(Cc2ccccc2)CC1)n1c2ccccc2nc(C(F)(F)F)c1=O ZINC000032944874 556559047 /nfs/dbraw/zinc/55/90/47/556559047.db2.gz KPSNZUIIJRQQLB-SFHVURJKSA-N 0 3 486.538 4.047 50 0 JIAAHN O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)C1CCN(C(=O)c2ccco2)CC1 ZINC000057336114 569599029 /nfs/dbraw/zinc/59/90/29/569599029.db2.gz YDHAIMJGJBZQQP-UHFFFAOYSA-N 0 3 472.589 4.093 50 0 JIAAHN O=C(NCCCN1CCc2ccccc2C1)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)O2 ZINC000032984087 569607260 /nfs/dbraw/zinc/60/72/60/569607260.db2.gz NFFCUPFVJXLCCL-ONUIUJJFSA-N 0 3 453.542 4.237 50 0 JIAAHN CN(C[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)C1CCN(C)CC1 ZINC000062640172 569614041 /nfs/dbraw/zinc/61/40/41/569614041.db2.gz FAJRURZYDWZIAI-NRFANRHFSA-N 0 3 489.991 4.404 50 0 JIAAHN Cc1ccc(-c2noc(-c3cccc(S(=O)(=O)NCCCN4CCC(C)CC4)c3)n2)cc1 ZINC000064610948 569623002 /nfs/dbraw/zinc/62/30/02/569623002.db2.gz ASEFOUSIMSYQRJ-UHFFFAOYSA-N 0 3 454.596 4.112 50 0 JIAAHN O=C(CN[C@@H]1CCCc2ccccc21)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000033761236 569633971 /nfs/dbraw/zinc/63/39/71/569633971.db2.gz BEJUCPJBWRZGGN-OAQYLSRUSA-N 0 3 462.015 4.120 50 0 JIAAHN COCC(=O)N(c1ccc(OC)c(OC)c1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000034682871 569644161 /nfs/dbraw/zinc/64/41/61/569644161.db2.gz KQFGLWMKCHBTET-UHFFFAOYSA-N 0 3 466.500 4.367 50 0 JIAAHN CC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NCCN(C)C ZINC000034686447 569645318 /nfs/dbraw/zinc/64/53/18/569645318.db2.gz XQNSEQJYWDSLLU-KAYWLYCHSA-N 0 3 495.639 4.325 50 0 JIAAHN Cc1nn(-c2cccc(C)c2)c2nc(N(C)CC(=O)NC3CCN(Cc4ccccc4)CC3)sc12 ZINC000065294129 569670197 /nfs/dbraw/zinc/67/01/97/569670197.db2.gz QVMUOTZGWRQNPB-UHFFFAOYSA-N 0 3 488.661 4.316 50 0 JIAAHN CCN(CCNC(=O)C1CCN(c2ccc(-c3cccc(C)c3)nn2)CC1)Cc1ccccc1 ZINC000035398410 569688834 /nfs/dbraw/zinc/68/88/34/569688834.db2.gz UVTYBUPCWBGCQU-UHFFFAOYSA-N 0 3 457.622 4.307 50 0 JIAAHN Cc1nc(-c2ccc(C)cc2)sc1C(=O)N1CCC(CC(=O)NCCN2CCCCC2)CC1 ZINC000035454674 569697531 /nfs/dbraw/zinc/69/75/31/569697531.db2.gz SLFCAZVDGJNOJS-UHFFFAOYSA-N 0 3 468.667 4.271 50 0 JIAAHN CC(C)CCOc1ccc(CN(CC(C)(C)N(C)C)S(=O)(=O)c2cncc(F)c2)cc1 ZINC000072272304 569701356 /nfs/dbraw/zinc/70/13/56/569701356.db2.gz DKUCXWXMKIKFKB-UHFFFAOYSA-N 0 3 451.608 4.177 50 0 JIAAHN O=C(NCCc1ccccn1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C3CCCC3)C[C@H]12 ZINC000035871482 569718722 /nfs/dbraw/zinc/71/87/22/569718722.db2.gz ZCKXFIHMXDKWNO-ISKFKSNPSA-N 0 3 472.555 4.065 50 0 JIAAHN COc1ccc(-c2nc(NCCN3CCCCC3)nc3nn(-c4ccc(F)cc4)c(N)c32)c(F)c1 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/nfs/dbraw/zinc/80/88/22/569808822.db2.gz HNJRRLPWIAKGJM-QHAWAJNXSA-N 0 3 466.877 4.161 50 0 JIAAHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccco4)[C@H]3C2=O)cc1 ZINC000101997262 569808823 /nfs/dbraw/zinc/80/88/23/569808823.db2.gz HNJRRLPWIAKGJM-QHAWAJNXSA-N 0 3 466.877 4.161 50 0 JIAAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(O)cc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000102706350 569816379 /nfs/dbraw/zinc/81/63/79/569816379.db2.gz ZCMRRNONLDUFPW-PCCBWWKXSA-N 0 3 465.303 4.206 50 0 JIAAHN COC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)C3CCN(C)CC3)N2[C@H]1c1ccccc1Cl ZINC000102742159 569819370 /nfs/dbraw/zinc/81/93/70/569819370.db2.gz SBPWVGOZFCEBNE-QFIPXVFZSA-N 0 3 489.041 4.031 50 0 JIAAHN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCC3)N2[C@@H]1c1cc(C)ccc1C ZINC000102941201 569829611 /nfs/dbraw/zinc/82/96/11/569829611.db2.gz XBVBMXXOBWTYAH-XMMPIXPASA-N 0 3 482.650 4.044 50 0 JIAAHN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)C3CCN(C)CC3)N2[C@@H]1c1ccccc1C ZINC000103297518 569834494 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BVYIRQFZZKHIAT-HXUWFJFHSA-N 0 3 471.351 4.061 50 0 JIAAHN CSc1ccc(-c2ccc(C(=O)N[C@@H]3CCOC(C)(C)C3)c(N(C)CCN(C)C)n2)cc1 ZINC000020534152 555805776 /nfs/dbraw/zinc/80/57/76/555805776.db2.gz MESLMSDJJUBOLF-LJQANCHMSA-N 0 3 456.656 4.156 50 0 JIAAHN Cc1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n2nc(C(F)(F)F)nc2n1 ZINC000020546843 555806771 /nfs/dbraw/zinc/80/67/71/555806771.db2.gz HYDSYQOUFRJUDH-UHFFFAOYSA-N 0 3 452.484 4.363 50 0 JIAAHN OC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2cc(F)cc(F)c2)CCO3)CC1 ZINC000011788599 555822948 /nfs/dbraw/zinc/82/29/48/555822948.db2.gz PLKOUAITWSFMCK-UHFFFAOYSA-N 0 3 465.544 4.238 50 0 JIAAHN CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2cc(OC)ccc2OC)CCO3)C1 ZINC000011788839 555823334 /nfs/dbraw/zinc/82/33/34/555823334.db2.gz LMCZGPBEAIQAEM-QHCPKHFHSA-N 0 3 495.664 4.179 50 0 JIAAHN COc1ccc(CN2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCC(C)C)C2)cc1OC ZINC000014539503 555829349 /nfs/dbraw/zinc/82/93/49/555829349.db2.gz GFTWZWPPLQQCDR-BJKOFHAPSA-N 0 3 493.648 4.042 50 0 JIAAHN COc1cc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)Cc2cccs2)[C@@H]3OC)ccc1O ZINC000011910746 555858275 /nfs/dbraw/zinc/85/82/75/555858275.db2.gz WLJGWTCNMXDODB-SXOMAYOGSA-N 0 3 492.641 4.425 50 0 JIAAHN C[C@@H](Cc1ccccc1F)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000015074897 555872061 /nfs/dbraw/zinc/87/20/61/555872061.db2.gz FMEXBNWECBLKEB-KRWDZBQOSA-N 0 3 450.514 4.271 50 0 JIAAHN COCc1ccc(C(=O)NCc2nc(-c3cccc(NC(=O)[C@@H]4CCCN(C)C4)c3)oc2C)s1 ZINC000011997646 555879807 /nfs/dbraw/zinc/87/98/07/555879807.db2.gz CBHQNQACQKZDGL-GOSISDBHSA-N 0 3 482.606 4.068 50 0 JIAAHN O=C(c1ccc(N2CCC(NCc3cc(C(F)(F)F)ccc3F)CC2)cc1)N1CCC[C@@H](CO)C1 ZINC000012099555 555907122 /nfs/dbraw/zinc/90/71/22/555907122.db2.gz ZHGJJFZTIIGZAI-GOSISDBHSA-N 0 3 493.545 4.448 50 0 JIAAHN CN(C)C[C@H](NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1 ZINC000022382509 555928223 /nfs/dbraw/zinc/92/82/23/555928223.db2.gz VCCMCXWEICAZRW-IBGZPJMESA-N 0 3 454.924 4.389 50 0 JIAAHN CC1CCC(NC(=O)[C@]2(C)Cn3c4ccsc4cc3C(=O)N2CCN2CCCCCC2)CC1 ZINC000015672466 555929408 /nfs/dbraw/zinc/92/94/08/555929408.db2.gz JCFRGWHHKXFBHF-SALGDXJJSA-N 0 3 470.683 4.488 50 0 JIAAHN CC[C@H](C)C(=O)NCc1nnc2n1CCN(Cc1ccc3c(c1)c1ccccc1n3CC)CC2 ZINC000012163072 555931547 /nfs/dbraw/zinc/93/15/47/555931547.db2.gz PTWBQEAAAFVJRF-IBGZPJMESA-N 0 3 458.610 4.127 50 0 JIAAHN O=C(Nc1ccc(CN2CCCCC2)cc1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 ZINC000015681021 555949992 /nfs/dbraw/zinc/94/99/92/555949992.db2.gz LODHPUQNLUJEGV-UHFFFAOYSA-N 0 3 487.652 4.394 50 0 JIAAHN Cc1nn(-c2cccc(C)c2)c(-n2cccc2)c1C(=O)NCCCN1CCN(Cc2ccccc2)CC1 ZINC000022937298 555990229 /nfs/dbraw/zinc/99/02/29/555990229.db2.gz VQZBAJWMPSPHSF-UHFFFAOYSA-N 0 3 496.659 4.218 50 0 JIAAHN CCN1CCN(CCNC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)CC1 ZINC000022938145 555991026 /nfs/dbraw/zinc/99/10/26/555991026.db2.gz HJSDZJOWKCQHAH-UHFFFAOYSA-N 0 3 465.601 4.331 50 0 JIAAHN CCN1CCN(Cc2ccc(NC(=O)c3nn(C)c4c3CSc3ccc(C)cc3-4)cc2)CC1 ZINC000022937886 555991144 /nfs/dbraw/zinc/99/11/44/555991144.db2.gz ATYDKRAGBGGTPA-UHFFFAOYSA-N 0 3 461.635 4.391 50 0 JIAAHN CCN1CCN(c2ccc(NC(=O)c3ccc(OC)c(OCc4ccncc4)c3)c(C)c2)CC1 ZINC000023110702 556010576 /nfs/dbraw/zinc/01/05/76/556010576.db2.gz KFKFTYUFBBWKFI-UHFFFAOYSA-N 0 3 460.578 4.372 50 0 JIAAHN CC(C)[C@@H](NCC(=O)Nc1ccccc1C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2 ZINC000012895735 556125324 /nfs/dbraw/zinc/12/53/24/556125324.db2.gz XPOAQHUHPKZUKD-RUZDIDTESA-N 0 3 451.567 4.056 50 0 JIAAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)ccc1O ZINC000018100552 556287645 /nfs/dbraw/zinc/28/76/45/556287645.db2.gz TVAZPMIFQMFVAP-BDTNDASRSA-N 0 3 450.878 4.105 50 0 JIAAHN COc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NCc3ccccc3C[NH+]3CCCC3)c2)cc1 ZINC000013121340 556337248 /nfs/dbraw/zinc/33/72/48/556337248.db2.gz GEROKHKZBKLWSJ-UHFFFAOYSA-N 0 3 493.629 4.330 50 0 JIAAHN Cc1cccc(CN2C(=O)C(CC(=O)Nc3ccc4c(c3)OCO4)n3c4ccccc4nc32)c1 ZINC000019819448 556388011 /nfs/dbraw/zinc/38/80/11/556388011.db2.gz URLHEITUNDQCTI-NRFANRHFSA-N 0 3 454.486 4.190 50 0 JIAAHN CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC ZINC000008584803 562940727 /nfs/dbraw/zinc/94/07/27/562940727.db2.gz FOPHPECKRXBLJS-QHCPKHFHSA-N 0 3 450.535 4.006 50 0 JIAAHN CN(Cc1cccc(OCCNC(=O)c2ccc3c(c2)OCO3)c1)Cc1cccc2cccnc21 ZINC000014998873 563011199 /nfs/dbraw/zinc/01/11/99/563011199.db2.gz ATUFVPYPBMEOTD-UHFFFAOYSA-N 0 3 469.541 4.404 50 0 JIAAHN COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1 ZINC000057251250 569595025 /nfs/dbraw/zinc/59/50/25/569595025.db2.gz BGUNEFCEKJFZJH-UHFFFAOYSA-N 0 3 490.629 4.153 50 0 JIAAHN O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)NC(=O)CS2 ZINC000057332161 569598921 /nfs/dbraw/zinc/59/89/21/569598921.db2.gz JRCJPGVAZAISMO-UHFFFAOYSA-N 0 3 458.587 4.305 50 0 JIAAHN COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)NC[C@H](c1ccc(C)cc1)N1CCCC1 ZINC000058147961 569602137 /nfs/dbraw/zinc/60/21/37/569602137.db2.gz MBHMZDTWMGQOHC-DHIUTWEWSA-N 0 3 470.013 4.215 50 0 JIAAHN O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1 ZINC000033012122 569617364 /nfs/dbraw/zinc/61/73/64/569617364.db2.gz FHWXOYPFVKOFAG-UHFFFAOYSA-N 0 3 491.595 4.092 50 0 JIAAHN COc1cccc(N2CCN(C[C@H]3CN(C(=O)C(C)(C)C)C[C@@H]3c3cccc(F)c3)CC2)c1 ZINC000034698451 569647776 /nfs/dbraw/zinc/64/77/76/569647776.db2.gz ZMVKVXQDYBYHMZ-SQJMNOBHSA-N 0 3 453.602 4.245 50 0 JIAAHN O=C(c1ccccc1)C1[C@]2(C(=O)Nc3ccccc32)[C@H](Cc2ccccc2)N[C@@]12C(=O)Nc1ccccc12 ZINC000035363855 569682679 /nfs/dbraw/zinc/68/26/79/569682679.db2.gz CHSJOVNHEAYSQX-PNQKXDKOSA-N 0 3 499.570 4.438 50 0 biogenic JIAAHN CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(C5CCCCC5)CC4)ccn3n2)cc1 ZINC000067262338 569683023 /nfs/dbraw/zinc/68/30/23/569683023.db2.gz FXXTWJCDMIVEFE-UHFFFAOYSA-N 0 3 475.637 4.153 50 0 JIAAHN O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1 ZINC000035455095 569697735 /nfs/dbraw/zinc/69/77/35/569697735.db2.gz GCGJZXPYUYBBSG-QHCPKHFHSA-N 0 3 473.596 4.280 50 0 JIAAHN Cn1cc(CN2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)c2cc(Cl)ccc21 ZINC000035562274 569704757 /nfs/dbraw/zinc/70/47/57/569704757.db2.gz LCKYNBHRGXLJNH-UHFFFAOYSA-N 0 3 451.014 4.393 50 0 JIAAHN Cc1c(C(=O)Nc2ccccc2CN2CCC[C@@H](C(N)=O)C2)sc2nc(C3CC3)nc(C)c12 ZINC000078720337 569706537 /nfs/dbraw/zinc/70/65/37/569706537.db2.gz MJXKJSAJFXOHBO-GOSISDBHSA-N 0 3 463.607 4.135 50 0 JIAAHN Cc1cccc(Cl)c1S(=O)(=O)Oc1cccc(CN(CCN(C)C)C(=O)C2CCC2)c1 ZINC000085405095 569710219 /nfs/dbraw/zinc/71/02/19/569710219.db2.gz ZGIUKRNQCKEABP-UHFFFAOYSA-N 0 3 465.015 4.106 50 0 JIAAHN CC(C)CNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@H]12 ZINC000035908098 569723811 /nfs/dbraw/zinc/72/38/11/569723811.db2.gz TWAAQJYFTSRTQK-LADGPHEKSA-N 0 3 475.555 4.220 50 0 JIAAHN CCCC(=O)OC[C@@H](O)CN(Cc1c(-c2ccccc2)noc1N1CCCCC1)CC1CC1 ZINC000036313051 569760615 /nfs/dbraw/zinc/76/06/15/569760615.db2.gz QBNZBVQHGPHJGK-QFIPXVFZSA-N 0 3 455.599 4.248 50 0 JIAAHN O=C1C2ON(c3ccc(Cl)cc3)[C@H](c3cccs3)[C@@H]2C(=O)N1c1ccc(N2CCOCC2)cc1 ZINC000100885135 569774198 /nfs/dbraw/zinc/77/41/98/569774198.db2.gz KWYHBBKNDPGSTP-ZRBLBEILSA-N 0 3 495.988 4.289 50 0 JIAAHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OC(F)F)cc4)[C@H]3C2=O)cc1 ZINC000100885150 569774314 /nfs/dbraw/zinc/77/43/14/569774314.db2.gz NIFZWSXERABNCS-VSKRKVRLSA-N 0 3 466.440 4.348 50 0 JIAAHN COCCN(C[C@H]1CN(Cc2cc(OC)cc(OC)c2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000037524132 569793004 /nfs/dbraw/zinc/79/30/04/569793004.db2.gz FWTWQTAIOQUQJT-ATIYNZHBSA-N 0 3 472.601 4.190 50 0 JIAAHN Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1 ZINC000102160874 569810324 /nfs/dbraw/zinc/81/03/24/569810324.db2.gz LYXSFLCWFCQCPE-MVWZBQRNSA-N 0 3 481.662 4.110 50 0 JIAAHN CCN1CCN(CCCNC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)CC1 ZINC000040089506 569815962 /nfs/dbraw/zinc/81/59/62/569815962.db2.gz HHRSZUITPOZXFX-UHFFFAOYSA-N 0 3 466.029 4.009 50 0 JIAAHN COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCCC3)N2[C@@H]1c1ccccc1Cl ZINC000102746851 569820147 /nfs/dbraw/zinc/82/01/47/569820147.db2.gz DCIWNWIMOWXTMW-JOCHJYFZSA-N 0 3 489.041 4.080 50 0 JIAAHN COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCCN(C)CC3)N2[C@@H]1c1ccc(C(C)C)cc1 ZINC000103292868 569834280 /nfs/dbraw/zinc/83/42/80/569834280.db2.gz LWMPAJYQKGQEAR-XMMPIXPASA-N 0 3 482.650 4.112 50 0 JIAAHN Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C[C@@H](O)COC(C)C)CC2CC2)c1 ZINC000105004321 569849672 /nfs/dbraw/zinc/84/96/72/569849672.db2.gz SHFWKKWZFIASQA-RDGATRHJSA-N 0 3 486.678 4.059 50 0 JIAAHN Cc1ccccc1[C@H]1c2ccsc2CCN1CCC(=O)N1CCN(C(=O)C(C)C)[C@@H](C)C1 ZINC000105060667 569852583 /nfs/dbraw/zinc/85/25/83/569852583.db2.gz BBOJLIACUXBVRX-CPJSRVTESA-N 0 3 453.652 4.109 50 0 JIAAHN COc1cccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(OC)cc4OC)[C@@H]3C2=O)c1 ZINC000136119164 569864537 /nfs/dbraw/zinc/86/45/37/569864537.db2.gz SAUBBCXGPBQBGT-KMDXXIMOSA-N 0 3 494.931 4.417 50 0 JIAAHN Cc1ccccc1[C@@H]1c2ccsc2CCN1CCC(=O)N1CCN(C(=O)c2ccco2)[C@@H](C)C1 ZINC000169679465 569869693 /nfs/dbraw/zinc/86/96/93/569869693.db2.gz LWMHITUXBAWDED-RXFWQSSRSA-N 0 3 477.630 4.360 50 0 JIAAHN CC(=O)[C@@H]1C(C(=O)c2ccccc2F)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N21 ZINC000226838869 570038958 /nfs/dbraw/zinc/03/89/58/570038958.db2.gz BBELLZXOZFNQMS-FQJHJXCSSA-N 0 3 452.485 4.388 50 0 JIAAHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@H](c3ccco3)[C@@H]2C1=O ZINC000229968922 570042812 /nfs/dbraw/zinc/04/28/12/570042812.db2.gz QAFGMPZFOYDIMG-IPMKNSEASA-N 0 3 486.933 4.449 50 0 JIAAHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@H](c3ccco3)[C@H]2C1=O ZINC000238923887 570047810 /nfs/dbraw/zinc/04/78/10/570047810.db2.gz QAFGMPZFOYDIMG-GUDVDZBRSA-N 0 3 486.933 4.449 50 0 JIAAHN CCN(CC)[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)c1ccsc1 ZINC000245224988 570054848 /nfs/dbraw/zinc/05/48/48/570054848.db2.gz JUYLTHWTUZNFHE-XMSQKQJNSA-N 0 3 463.669 4.124 50 0 JIAAHN COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(C)C)N[C@]23C(=O)Nc2c3cc(C)cc2Cl)c1 ZINC000248335801 570077936 /nfs/dbraw/zinc/07/79/36/570077936.db2.gz NQBXAZUVKPFFEI-DZQNVJDRSA-N 0 3 471.985 4.476 50 0 JIAAHN FC(F)(F)c1cccc(N2CCN(C3CCN(C[C@@H]4COc5ccccc5O4)CC3)CC2)c1 ZINC000252495200 570082091 /nfs/dbraw/zinc/08/20/91/570082091.db2.gz ONFGVUVTQXNLMD-JOCHJYFZSA-N 0 3 461.528 4.132 50 0 JIAAHN Clc1ccc(Cn2nc(CNCCCN3CCOCC3)c(-c3ccccc3)n2)cc1Cl ZINC000261491658 570169876 /nfs/dbraw/zinc/16/98/76/570169876.db2.gz BIXZDSXTNZCXCV-UHFFFAOYSA-N 0 3 460.409 4.112 50 0 JIAAHN COc1ccccc1CN1CCN(C2CCN(c3ccc(C(=O)NC4CCCC4)cc3)CC2)CC1 ZINC000299760022 570174541 /nfs/dbraw/zinc/17/45/41/570174541.db2.gz PQISHWQWGXDHLC-UHFFFAOYSA-N 0 3 476.665 4.154 50 0 JIAAHN COc1cccc(Cn2c3cc(F)ccc3cc(CNC[C@@H]3COc4ccccc4O3)c2=O)c1 ZINC000299789439 570177001 /nfs/dbraw/zinc/17/70/01/570177001.db2.gz XCXFCKBVNQVTIZ-HSZRJFAPSA-N 0 3 460.505 4.127 50 0 JIAAHN CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN(CC)CC)cc1OC ZINC000002436622 194161321 /nfs/dbraw/zinc/16/13/21/194161321.db2.gz UUCRNNGOHQXVHM-DEOSSOPVSA-N 0 3 464.562 4.477 50 0 JIAAHN O=C(CC1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCc1ccco1 ZINC000002967886 194185614 /nfs/dbraw/zinc/18/56/14/194185614.db2.gz JQTMDOCMOBBORJ-FQEVSTJZSA-N 0 3 462.506 4.017 50 0 aggregator JIAAHN CN(C)CCNC(=O)c1ccc(OC2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1 ZINC000012612540 195054441 /nfs/dbraw/zinc/05/44/41/195054441.db2.gz JZEOIARSROSMCL-UHFFFAOYSA-N 0 3 450.410 4.328 50 0 JIAAHN Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NC[C@H](c1cccs1)N1CCC(C)CC1 ZINC000012759194 195109875 /nfs/dbraw/zinc/10/98/75/195109875.db2.gz PEMSZZJZTYRATN-GOSISDBHSA-N 0 3 494.587 4.343 50 0 JIAAHN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCN(c3ccncc3)CC2)cc1 ZINC000012762765 195111674 /nfs/dbraw/zinc/11/16/74/195111674.db2.gz OVSCJDGPSCSAJS-FMIVXFBMSA-N 0 3 465.557 4.305 50 0 JIAAHN CCCN1CCN(CCCNC(=O)[C@@H]2c3ccccc3C(=O)N(CC(C)C)[C@@H]2c2cccs2)CC1 ZINC000020904352 195244199 /nfs/dbraw/zinc/24/41/99/195244199.db2.gz GSVSIQXJLGPQEP-CLJLJLNGSA-N 0 3 496.721 4.219 50 0 JIAAHN Cc1cccc(Cl)c1S(=O)(=O)Oc1ccc(CN(CCN(C)C)C(=O)NC(C)(C)C)cc1 ZINC000096289413 130036089 /nfs/dbraw/zinc/03/60/89/130036089.db2.gz PQBKTMSVMIORKE-UHFFFAOYSA-N 0 3 482.046 4.288 50 0 JIAAHN CCCN1CCN(c2ncnc3sc(C(=O)N4CCN(c5cccc(C)c5)[C@@H](C)C4)c(C)c32)CC1 ZINC000033048401 519860698 /nfs/dbraw/zinc/86/06/98/519860698.db2.gz GCIPYYYEALCFDR-FQEVSTJZSA-N 0 3 492.693 4.191 50 0 JIAAHN CCCCN(C)C(=O)c1cc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121240 520393533 /nfs/dbraw/zinc/39/35/33/520393533.db2.gz JLLRXEZXTDUKHR-UHFFFAOYSA-N 0 3 486.682 4.067 50 0 JIAAHN CCC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)CC1CC1 ZINC000036309554 520798765 /nfs/dbraw/zinc/79/87/65/520798765.db2.gz KSPOAOFVXHDJFI-QPPBQGQZSA-N 0 3 456.652 4.434 50 0 JIAAHN CC[C@H](CN(C)Cc1ccccc1)NC(=O)c1nnc(C(=O)Nc2cccc(Cl)c2)s1 ZINC000033060384 522167628 /nfs/dbraw/zinc/16/76/28/522167628.db2.gz CBWXPSOCMALAAZ-QGZVFWFLSA-N 0 3 457.987 4.084 50 0 JIAAHN COCCCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccccc2)C1 ZINC000014747320 523354747 /nfs/dbraw/zinc/35/47/47/523354747.db2.gz OCFIXDGWZFGIRS-LEWJYISDSA-N 0 3 464.528 4.375 50 0 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CCN1CCN(c2ccc(NC(=O)c3cc(I)ccc3Cl)cc2)CC1 ZINC000016681516 521699373 /nfs/dbraw/zinc/69/93/73/521699373.db2.gz QESHEAHLKVONTJ-UHFFFAOYSA-N 0 3 469.754 4.339 50 0 JIAAHN CN(C)CCNC(=O)c1coc(CN(Cc2ccc(F)cc2)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000036072337 521787451 /nfs/dbraw/zinc/78/74/51/521787451.db2.gz OIGINUWJSUHXJO-UHFFFAOYSA-N 0 3 478.490 4.326 50 0 JIAAHN CC[C@@H](C(=O)N1CCN(C2CCCCC2)CC1)n1nc(C)c2sc3ccccc3c2c1=O ZINC000020467000 521819825 /nfs/dbraw/zinc/81/98/25/521819825.db2.gz MQZXZZBAYQWYJV-FQEVSTJZSA-N 0 3 452.624 4.348 50 0 JIAAHN COCCn1c(C)cc(=O)c(C(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1CC1CCCC1 ZINC000012218059 522062637 /nfs/dbraw/zinc/06/26/37/522062637.db2.gz LFPQZPXPQXHKHM-UHFFFAOYSA-N 0 3 495.708 4.262 50 0 JIAAHN CCn1c(C(=O)N2CCC(C(=O)N3CCN(C4CCCCC4)CC3)CC2)cc2sccc21 ZINC000020383020 523114584 /nfs/dbraw/zinc/11/45/84/523114584.db2.gz BHCPXYIGOJZOTJ-UHFFFAOYSA-N 0 3 456.656 4.052 50 0 JIAAHN CN(Cc1cccc(OCCNC(=O)[C@@H]2Cc3ccccc3O2)c1)Cc1cccc2cccnc21 ZINC000014988706 523317231 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/nfs/dbraw/zinc/82/92/21/569829221.db2.gz VVTLXEOORYJDHD-VWLOTQADSA-N 0 3 496.677 4.384 50 0 JIAAHN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCC3)N2[C@H]1c1ccc(C)cc1C ZINC000102941150 569829599 /nfs/dbraw/zinc/82/95/99/569829599.db2.gz AXHQIGNIRBDHLN-DEOSSOPVSA-N 0 3 482.650 4.044 50 0 JIAAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2ccccc2)ccc1O ZINC000137514856 569865008 /nfs/dbraw/zinc/86/50/08/569865008.db2.gz HGXSYGKIRWSKDW-YTFSRNRJSA-N 0 3 464.905 4.414 50 0 JIAAHN Cc1cc(Br)c(S(=O)(=O)[N-]C2CC(C)(C)[NH2+]C(C)(C)C2)cc1Br ZINC000225484406 569999071 /nfs/dbraw/zinc/99/90/71/569999071.db2.gz HVXFQUPCNNRCLP-UHFFFAOYSA-N 0 3 468.255 4.108 50 0 JIAAHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4C)[C@H](c4cccs4)[C@@H]3C2=O)cc1 ZINC000229969128 570042848 /nfs/dbraw/zinc/04/28/48/570042848.db2.gz GCEGBVWWMQCHPV-BHDDXSALSA-N 0 3 462.527 4.284 50 0 JIAAHN O=C(c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCN2CCC[C@H]2C1 ZINC000245241192 570058387 /nfs/dbraw/zinc/05/83/87/570058387.db2.gz 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CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](C)[C@@H](c2ccccc2)N2CCCC2)c1 ZINC000025055749 556176154 /nfs/dbraw/zinc/17/61/54/556176154.db2.gz YBKJVOTYERTBEQ-MBSDFSHPSA-N 0 3 478.058 4.326 50 0 JIAAHN CN(C)[C@@H](CNC(=O)CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)c1ccccc1 ZINC000013009760 556201271 /nfs/dbraw/zinc/20/12/71/556201271.db2.gz DEMRNCDDXWGUKH-SANMLTNESA-N 0 3 489.019 4.450 50 0 JIAAHN O=C(NC[C@@H](c1ccccc1)N1CCCC1)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 ZINC000025287911 556207494 /nfs/dbraw/zinc/20/74/94/556207494.db2.gz HIXIRZZPACLEGB-VWLOTQADSA-N 0 3 453.542 4.050 50 0 JIAAHN Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Br)cc1)N(CCCN(C)C)C3=O ZINC000032593439 556447636 /nfs/dbraw/zinc/44/76/36/556447636.db2.gz GJGVFQNIRDFFJE-FQEVSTJZSA-N 0 3 455.352 4.361 50 0 JIAAHN CC(C)CCN1CCN(c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c32)CC1 ZINC000032932684 556547907 /nfs/dbraw/zinc/54/79/07/556547907.db2.gz DOXAKIZZWOEISV-UHFFFAOYSA-N 0 3 471.696 4.420 50 0 JIAAHN OC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2cccc(F)c2F)CCO3)CC1 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/nfs/dbraw/zinc/63/80/32/569638032.db2.gz MGFLACISZZXVIX-ICLZECGLSA-N 0 3 458.514 4.449 50 0 JIAAHN CC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccc(C)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NCCN(C)C ZINC000034686399 569645253 /nfs/dbraw/zinc/64/52/53/569645253.db2.gz GDEPGEHMZOFVDU-VSGBNLITSA-N 0 3 491.676 4.495 50 0 JIAAHN CCC(=O)N1C[C@@H](c2cccc(C(F)(F)F)c2)[C@@H](CN2CCN(c3cccc(OC)c3)CC2)C1 ZINC000034698095 569647650 /nfs/dbraw/zinc/64/76/50/569647650.db2.gz MXIFIEFLEVHBCJ-RDPSFJRHSA-N 0 3 475.555 4.488 50 0 JIAAHN COc1cccc(CC(=O)N2C[C@@H](c3ccccc3)[C@@H](CN3CCN(c4ccc(F)cc4)CC3)C2)c1 ZINC000034697722 569647677 /nfs/dbraw/zinc/64/76/77/569647677.db2.gz JRZRGRZCPAXMFW-SVEHJYQDSA-N 0 3 487.619 4.441 50 0 JIAAHN COc1cccc(N2CCN(C[C@@H]3CN(C(=O)CC(C)C)C[C@@H]3c3cccc(F)c3)CC2)c1 ZINC000034698428 569647839 /nfs/dbraw/zinc/64/78/39/569647839.db2.gz CGPNZHNLKMNKCC-ATIYNZHBSA-N 0 3 453.602 4.245 50 0 JIAAHN CCCNc1cc(N2CCC[C@H](CCC(=O)NC3CCN(Cc4ccccc4)CC3)C2)ncn1 ZINC000065242384 569669973 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CCCCCOc1ccc([C@@H](C)NC(=O)C(=O)Nc2ccc(N3CCN(CC)CC3)cc2)cc1OC ZINC000036392623 569774603 /nfs/dbraw/zinc/77/46/03/569774603.db2.gz SJOCXLQYSUPSHU-OAQYLSRUSA-N 0 3 496.652 4.222 50 0 JIAAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4Br)C(=O)C3ON2c2ccccc2)ccc1O ZINC000100968461 569777973 /nfs/dbraw/zinc/77/79/73/569777973.db2.gz LMTGYTVVQHRCGZ-VSKRKVRLSA-N 0 3 495.329 4.214 50 0 JIAAHN O=C(NC1CCN(c2ccccc2C(=O)N2CCN(C3CCCCCC3)CC2)CC1)C1CCC1 ZINC000037525245 569793437 /nfs/dbraw/zinc/79/34/37/569793437.db2.gz CQFGRROUYMASTO-UHFFFAOYSA-N 0 3 466.670 4.052 50 0 JIAAHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(NC(C)=O)cc3)[C@@H]2C1=O ZINC000102761164 569822004 /nfs/dbraw/zinc/82/20/04/569822004.db2.gz VFKHRZXLQGMXTJ-ISJGIBHGSA-N 0 3 471.513 4.095 50 0 JIAAHN NC(=O)c1ccc([C@@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000102766570 569823028 /nfs/dbraw/zinc/82/30/28/569823028.db2.gz VUDBRRRYACQNPY-ZVDOUQERSA-N 0 3 482.323 4.143 50 0 JIAAHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)cc1 ZINC000102767064 569823317 /nfs/dbraw/zinc/82/33/17/569823317.db2.gz UFYYXMOISBUMNI-MVERNJQCSA-N 0 3 488.540 4.326 50 0 JIAAHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4OC)[C@H]3C2=O)cc1 ZINC000102768322 569823463 /nfs/dbraw/zinc/82/34/63/569823463.db2.gz FKTACQKFCWTYRG-TWJOJJKGSA-N 0 3 488.540 4.326 50 0 JIAAHN O=C(NC1CCN(Cc2ccccc2)CC1)c1csc(NC(=O)c2cc(F)cc(F)c2)n1 ZINC000040355866 569824000 /nfs/dbraw/zinc/82/40/00/569824000.db2.gz ZUMOTCGOFGDASL-UHFFFAOYSA-N 0 3 456.518 4.068 50 0 JIAAHN COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccccc2)c(OC)c1 ZINC000102861319 569825019 /nfs/dbraw/zinc/82/50/19/569825019.db2.gz QBDDFGGAIVCOHJ-DNVJHFABSA-N 0 3 464.905 4.408 50 0 JIAAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000137548659 569864990 /nfs/dbraw/zinc/86/49/90/569864990.db2.gz DKVYRRTUBAJEII-BHDDXSALSA-N 0 3 450.878 4.105 50 0 JIAAHN CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCN2CCCCC2)cc1 ZINC000206596009 569874724 /nfs/dbraw/zinc/87/47/24/569874724.db2.gz BZIOYVASRFUUMT-UHFFFAOYSA-N 0 3 486.663 4.464 50 0 JIAAHN Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 ZINC000230028094 570043787 /nfs/dbraw/zinc/04/37/87/570043787.db2.gz FBEBUSUVRUEQDQ-AOYPEHQESA-N 0 3 475.614 4.268 50 0 JIAAHN COCCN(C[C@H]1CN(Cc2cc(OC)cc(OC)c2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000248148777 570075449 /nfs/dbraw/zinc/07/54/49/570075449.db2.gz FWTWQTAIOQUQJT-GJZUVCINSA-N 0 3 472.601 4.190 50 0 JIAAHN COc1ccc(CN(CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@@H](C)C4=C[C@H]32)cc1OC ZINC000248329528 570077689 /nfs/dbraw/zinc/07/76/89/570077689.db2.gz DFILFLBFZIMCIO-XDARBLIXSA-N 0 3 457.611 4.202 50 0 JIAAHN COc1ccc(C(=O)N2CCC[C@H](C(=O)NCc3ccccc3CN(C)C)C2)c2ccccc12 ZINC000009917478 195023030 /nfs/dbraw/zinc/02/30/30/195023030.db2.gz IIYVBBUFEVDLIS-QFIPXVFZSA-N 0 3 459.590 4.079 50 0 JIAAHN CCCN1CCN(CCCNC(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@@H]2c2cccs2)CC1 ZINC000020904351 195244126 /nfs/dbraw/zinc/24/41/26/195244126.db2.gz GSVSIQXJLGPQEP-IZZNHLLZSA-N 0 3 496.721 4.219 50 0 JIAAHN CCC(CC)(NCC(=O)NCC(=O)Nc1ccccc1Br)c1ccc(Cl)cc1 ZINC000058355841 195378241 /nfs/dbraw/zinc/37/82/41/195378241.db2.gz RCCUOXVZGRHTKV-UHFFFAOYSA-N 0 3 466.807 4.462 50 0 JIAAHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4C)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 ZINC000102862134 130333250 /nfs/dbraw/zinc/33/32/50/130333250.db2.gz ZJEGTPIKQQCQIL-TZRRMPRUSA-N 0 3 456.498 4.223 50 0 JIAAHN CCCN1CCN(CCCNC(=O)c2cc3c(s2)-c2c(C)nn(-c4ccccc4)c2CC3)CC1 ZINC000033266756 519858134 /nfs/dbraw/zinc/85/81/34/519858134.db2.gz JBCZWDJOMDUGAK-UHFFFAOYSA-N 0 3 477.678 4.155 50 0 JIAAHN CCN(CC)C(=O)[C@@H]1CCCN(Cc2cc3ccc(Cl)cc3n(Cc3ccccn3)c2=O)C1 ZINC000012452470 520526487 /nfs/dbraw/zinc/52/64/87/520526487.db2.gz RQPRYCYEIFPVBO-HXUWFJFHSA-N 0 3 467.013 4.179 50 0 JIAAHN CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccccc2OC)CCO3)C1 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KEGOKWCKQUBVMC-UHFFFAOYSA-N 0 3 466.607 4.351 50 0 JIAAHN O=C(c1cccc(Nc2nn3c(nc4ccccc4c3=O)s2)c1)N1CCN(C2CCCCC2)CC1 ZINC000033252253 526769592 /nfs/dbraw/zinc/76/95/92/526769592.db2.gz GKZBJLCPFSLGIG-UHFFFAOYSA-N 0 3 488.617 4.138 50 0 JIAAHN Cc1oc2ncnc(N3CCCCC3)c2c1C(=O)NCC1CCN(Cc2cccc(F)c2)CC1 ZINC000008597090 526794993 /nfs/dbraw/zinc/79/49/93/526794993.db2.gz GTRWVFCSAYQTKB-UHFFFAOYSA-N 0 3 465.573 4.303 50 0 JIAAHN NC(=O)C1CCN(C(=O)C2CCN(Cc3cc4ccccc4n3Cc3cccc(Cl)c3)CC2)CC1 ZINC000046055559 526855393 /nfs/dbraw/zinc/85/53/93/526855393.db2.gz ZUMOIOSIHZUSIH-UHFFFAOYSA-N 0 3 493.051 4.279 50 0 JIAAHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(OC)cc4)[C@H]3C2=O)cc1 ZINC000102843860 536728652 /nfs/dbraw/zinc/72/86/52/536728652.db2.gz NKEZYWTWEOVIMM-XPWALMASSA-N 0 3 492.915 4.186 50 0 JIAAHN CCOC(=O)c1c2ccc(Br)c(OC[C@@H](O)CN3CCCCC3)c2sc1NC(C)=O ZINC000006599788 554554847 /nfs/dbraw/zinc/55/48/47/554554847.db2.gz HZLDURYLMPYURC-AWEZNQCLSA-N 0 3 499.427 4.025 50 0 JIAAHN CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1OCC ZINC000008867989 554761783 /nfs/dbraw/zinc/76/17/83/554761783.db2.gz BTXYRJOUFOMVAS-XMMPIXPASA-N 0 3 464.562 4.477 50 0 JIAAHN Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCCN4CCCCCC4)c(=O)c32)c1 ZINC000008933231 554827067 /nfs/dbraw/zinc/82/70/67/554827067.db2.gz IULVDZIOLGEVCN-UHFFFAOYSA-N 0 3 485.632 4.009 50 0 JIAAHN CCCN(CCC)CCNC(=O)c1ccc(C[S@@](=O)c2ccc(Br)cc2)o1 ZINC000009115588 554902306 /nfs/dbraw/zinc/90/23/06/554902306.db2.gz RBXVVEOHYPDNAZ-MHZLTWQESA-N 0 3 455.418 4.202 50 0 JIAAHN COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)NCCN(C)C)c1 ZINC000009225219 554997601 /nfs/dbraw/zinc/99/76/01/554997601.db2.gz WTLGXGXJNFGPLA-NDEPHWFRSA-N 0 3 482.584 4.067 50 0 JIAAHN CCOc1ccccc1CNCc1cccn1-c1nnc(N2CCN(C3CCCCC3)CC2)s1 ZINC000009265770 555041659 /nfs/dbraw/zinc/04/16/59/555041659.db2.gz MSZRMHBITGVYAT-UHFFFAOYSA-N 0 3 480.682 4.472 50 0 JIAAHN C[C@H]1CN(C(=O)CCC(=O)NC2CCN(Cc3ccccc3)CC2)c2cc(Cl)ccc2O1 ZINC000009286942 555060477 /nfs/dbraw/zinc/06/04/77/555060477.db2.gz LBFGWEBZHALJFI-SFHVURJKSA-N 0 3 455.986 4.015 50 0 JIAAHN COc1cccc(COC[C@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 ZINC000009587593 555399228 /nfs/dbraw/zinc/39/92/28/555399228.db2.gz GCRAQWFUUUTJSZ-HHHXNRCGSA-N 0 3 461.602 4.221 50 0 JIAAHN Cc1cc2c(cc1S(=O)(=O)NCc1ccc(CN3CCCCCC3)o1)[nH]c1c2C(=O)CCC1 ZINC000009685735 555414601 /nfs/dbraw/zinc/41/46/01/555414601.db2.gz AZHVJVDABJEPRB-UHFFFAOYSA-N 0 3 469.607 4.443 50 0 JIAAHN CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2cc(C)c(C)cc2s1 ZINC000009708061 555432867 /nfs/dbraw/zinc/43/28/67/555432867.db2.gz BDPJXRHTEFONRU-UHFFFAOYSA-N 0 3 488.679 4.152 50 0 JIAAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000013648096 555552310 /nfs/dbraw/zinc/55/23/10/555552310.db2.gz ZCMRRNONLDUFPW-QHAWAJNXSA-N 0 3 465.303 4.206 50 0 JIAAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1ccccc1Br ZINC000013687549 555580817 /nfs/dbraw/zinc/58/08/17/555580817.db2.gz LCLSABAEKAAFLP-NJDAHSKKSA-N 0 3 465.303 4.206 50 0 JIAAHN CC(C)[C@H](NCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1 ZINC000010031596 555601329 /nfs/dbraw/zinc/60/13/29/555601329.db2.gz VZKYCLXPTDQBFH-VWLOTQADSA-N 0 3 451.592 4.437 50 0 JIAAHN COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1ccc(OC)c(CN2C(=O)c3ccccc3C2=O)c1 ZINC000020111720 555648542 /nfs/dbraw/zinc/64/85/42/555648542.db2.gz HIEJBDNTOYPDSS-VWLOTQADSA-N 0 3 467.525 4.216 50 0 biogenic JIAAHN O=C(CN1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)Sc2ccccc21)NCCN1CCCC1 ZINC000020181542 555688934 /nfs/dbraw/zinc/68/89/34/555688934.db2.gz FCRXDBSLXIRHHL-RCCKNPSSSA-N 0 3 475.536 4.397 50 0 JIAAHN Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)c1 ZINC000011752859 555808867 /nfs/dbraw/zinc/80/88/67/555808867.db2.gz LYXSFLCWFCQCPE-XDNNPWBZSA-N 0 3 481.662 4.110 50 0 JIAAHN O=C(CSc1nc2ccsc2c(=O)n1CCCN1CCCCC1)NCCCc1ccccc1 ZINC000020562043 555813261 /nfs/dbraw/zinc/81/32/61/555813261.db2.gz LCJLQMNSZFVCKX-UHFFFAOYSA-N 0 3 484.691 4.175 50 0 JIAAHN O=C(NC[C@H]1CCC2(CCN(Cc3ccncc3)CC2)O1)c1csc(-c2cccs2)n1 ZINC000011782693 555813415 /nfs/dbraw/zinc/81/34/15/555813415.db2.gz LMWDJDQHQREYEL-GOSISDBHSA-N 0 3 454.621 4.210 50 0 JIAAHN CCn1nc(C)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccco2)[C@@H]3OC)c1C ZINC000011783035 555814002 /nfs/dbraw/zinc/81/40/02/555814002.db2.gz PMCNUJOUJMICEQ-RPBOFIJWSA-N 0 3 462.594 4.146 50 0 JIAAHN CN(c1ccccc1)c1ccc(CN2CCC3(CC[C@H](CNC(=O)c4ccnn4C)O3)CC2)cc1 ZINC000011785463 555817610 /nfs/dbraw/zinc/81/76/10/555817610.db2.gz PEUISFGTNCEVTE-RUZDIDTESA-N 0 3 473.621 4.132 50 0 JIAAHN COCCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CCN(Cc1cccc(OC)c1)CC2 ZINC000014535922 555825065 /nfs/dbraw/zinc/82/50/65/555825065.db2.gz LNVSWMFPDPLYIH-UHFFFAOYSA-N 0 3 487.600 4.294 50 0 JIAAHN COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1c[nH]c3ccccc13)CC2 ZINC000014536462 555825677 /nfs/dbraw/zinc/82/56/77/555825677.db2.gz OAUJOEOJROSVNY-UHFFFAOYSA-N 0 3 460.578 4.003 50 0 JIAAHN CCN1CCN(Cc2ccc(NC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)cc2)CC1 ZINC000020575109 555830188 /nfs/dbraw/zinc/83/01/88/555830188.db2.gz WUBFUSGBDIMZTF-UHFFFAOYSA-N 0 3 461.610 4.439 50 0 JIAAHN COc1ccccc1CN1CCC2(CC[C@H](CNC(=O)CCc3c[nH]c4ccccc34)O2)CC1 ZINC000014990032 555842257 /nfs/dbraw/zinc/84/22/57/555842257.db2.gz MTUCKGGHEIBOLW-HSZRJFAPSA-N 0 3 461.606 4.439 50 0 JIAAHN CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(OC)cc2OC)CCO3)C1 ZINC000011871598 555847102 /nfs/dbraw/zinc/84/71/02/555847102.db2.gz KUQAZDQPWWWSGM-DEOSSOPVSA-N 0 3 495.664 4.179 50 0 JIAAHN COc1ccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccco2)[C@@H]3OC)c(F)c1 ZINC000011963164 555870337 /nfs/dbraw/zinc/87/03/37/555870337.db2.gz LERHDZKETOQFDG-RPBOFIJWSA-N 0 3 464.537 4.461 50 0 JIAAHN C[C@@]1(C(=O)NC2CCCCC2)Cn2c(-c3ccco3)ccc2C(=O)N1CCN1CCCCCC1 ZINC000015678178 555942729 /nfs/dbraw/zinc/94/27/29/555942729.db2.gz RAGQIGWMPQXUQW-MHZLTWQESA-N 0 3 466.626 4.288 50 0 JIAAHN Cc1nc(-c2ccccc2Cl)nc2sc(C(=O)N3CCOCC3)c(OCCN3CCCC3)c21 ZINC000012321905 555952043 /nfs/dbraw/zinc/95/20/43/555952043.db2.gz ODUDUPHHLSMGTI-UHFFFAOYSA-N 0 3 487.025 4.267 50 0 JIAAHN O=C(NCC1CCN(Cc2ccccc2F)CC1)[C@H]1CCCN(c2nc3cccnc3s2)C1 ZINC000015770538 555988937 /nfs/dbraw/zinc/98/89/37/555988937.db2.gz CRMWRIJOJIXPCT-FQEVSTJZSA-N 0 3 467.614 4.075 50 0 JIAAHN O=C(NCC1CCN(Cc2ccccc2F)CC1)[C@@H]1CCCN(c2nc3cccnc3s2)C1 ZINC000015770535 555989018 /nfs/dbraw/zinc/98/90/18/555989018.db2.gz CRMWRIJOJIXPCT-HXUWFJFHSA-N 0 3 467.614 4.075 50 0 JIAAHN CN(C)[C@@H](CNC(=O)CSc1nc(-c2ccc(Br)cc2)c[nH]1)c1ccccc1 ZINC000012556795 556043589 /nfs/dbraw/zinc/04/35/89/556043589.db2.gz YFAYVKCDKDKWPG-IBGZPJMESA-N 0 3 459.413 4.350 50 0 JIAAHN COc1ccc(-c2nn(-c3ccccc3)cc2CN[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000012568529 556069352 /nfs/dbraw/zinc/06/93/52/556069352.db2.gz LVDJGOAVJODPCC-GOSISDBHSA-N 0 3 462.575 4.046 50 0 JIAAHN CCc1ccc([C@H](CNC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)N(C)C)cc1 ZINC000012737731 556106471 /nfs/dbraw/zinc/10/64/71/556106471.db2.gz MXFXADCTADIGRP-QFIPXVFZSA-N 0 3 478.593 4.246 50 0 JIAAHN CC(C)[C@H](NCC(=O)Nc1ccccc1C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2 ZINC000012895744 556125257 /nfs/dbraw/zinc/12/52/57/556125257.db2.gz XPOAQHUHPKZUKD-VWLOTQADSA-N 0 3 451.567 4.056 50 0 JIAAHN O=C(CCc1csc(NC(=O)NC2CCCCC2)n1)NC1CCN(Cc2ccccc2)CC1 ZINC000016978889 556194762 /nfs/dbraw/zinc/19/47/62/556194762.db2.gz ZIGDAMXGCHKNOS-UHFFFAOYSA-N 0 3 469.655 4.311 50 0 JIAAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000018057181 556281192 /nfs/dbraw/zinc/28/11/92/556281192.db2.gz JMFMTIDPAFEIIF-VSKRKVRLSA-N 0 3 495.329 4.214 50 0 JIAAHN COc1ccc(CN2C(=O)C(CC(=O)Nc3ccc(NC(C)=O)cc3)n3c4ccccc4nc32)cc1 ZINC000019817722 556384256 /nfs/dbraw/zinc/38/42/56/556384256.db2.gz LQDMWPUSZDWLMU-XMMPIXPASA-N 0 3 483.528 4.120 50 0 JIAAHN CN1CCC2(CC1)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)c3ccc(Cl)cc3)C1)c1ccccc1O2 ZINC000032678755 556469934 /nfs/dbraw/zinc/46/99/34/556469934.db2.gz FCTZOKMACCURIP-OFNKIYASSA-N 0 3 482.024 4.297 50 0 JIAAHN COCCn1c(C)cc(=O)c(C(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)c1CC1CCCC1 ZINC000055153822 569591027 /nfs/dbraw/zinc/59/10/27/569591027.db2.gz KKXXVLCGXBJEQL-UHFFFAOYSA-N 0 3 495.708 4.118 50 0 JIAAHN COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(C)C)N[C@]23C(=O)Nc2c3cc(C)cc2Cl)c1 ZINC000057142629 569594527 /nfs/dbraw/zinc/59/45/27/569594527.db2.gz NQBXAZUVKPFFEI-ZCWUUALQSA-N 0 3 471.985 4.476 50 0 JIAAHN COc1ccc(C(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccc4)CC2)n3C)cc1 ZINC000057264311 569595027 /nfs/dbraw/zinc/59/50/27/569595027.db2.gz HUTLRIDAOAGBIH-UHFFFAOYSA-N 0 3 469.589 4.199 50 0 JIAAHN Cn1c(CCN2CCN(c3ccccc3)CC2)nc2cc(NC(=O)c3ccc(F)cc3)ccc21 ZINC000057264332 569595130 /nfs/dbraw/zinc/59/51/30/569595130.db2.gz GBMYOGGQSZKEIR-UHFFFAOYSA-N 0 3 457.553 4.329 50 0 JIAAHN C[C@H](N[C@@H](C)c1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000057315222 569597022 /nfs/dbraw/zinc/59/70/22/569597022.db2.gz JYLIYMKGLDOENW-IRXDYDNUSA-N 0 3 450.004 4.192 50 0 JIAAHN COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NC[C@@H](c1ccc(C)cc1)N1CCCC1 ZINC000058147952 569602126 /nfs/dbraw/zinc/60/21/26/569602126.db2.gz MBHMZDTWMGQOHC-GOTSBHOMSA-N 0 3 470.013 4.215 50 0 JIAAHN CC(C)Cc1nnc(C(=O)Nc2cccc(C(=O)N3CCN(C4CCCCC4)CC3)c2)s1 ZINC000033022847 569619411 /nfs/dbraw/zinc/61/94/11/569619411.db2.gz KSRSCWIJJQTWBK-UHFFFAOYSA-N 0 3 455.628 4.079 50 0 JIAAHN CCc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCC(C)CC2)N(CCN2CCCC2)C3=O)s1 ZINC000033331739 569624240 /nfs/dbraw/zinc/62/42/40/569624240.db2.gz QJUPHSXZHLEFFV-CPHAMLGRSA-N 0 3 470.683 4.270 50 0 JIAAHN CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccc(C)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NCCN(C)C ZINC000034686398 569645302 /nfs/dbraw/zinc/64/53/02/569645302.db2.gz GDEPGEHMZOFVDU-WUFINQPMSA-N 0 3 491.676 4.495 50 0 JIAAHN Cc1ccc(-c2cnc(N3CCC[C@@H](C(=O)NCCCN(C)Cc4ccccc4)C3)nc2)cc1 ZINC000065023331 569649858 /nfs/dbraw/zinc/64/98/58/569649858.db2.gz JEFUSYKHSNGQEE-RUZDIDTESA-N 0 3 457.622 4.307 50 0 JIAAHN Cc1ccccc1[C@H]1c2ccsc2CCN1CCC(=O)N1CCN(C(=O)C(C)C)[C@H](C)C1 ZINC000034830261 569663805 /nfs/dbraw/zinc/66/38/05/569663805.db2.gz BBOJLIACUXBVRX-NLFFAJNJSA-N 0 3 453.652 4.109 50 0 JIAAHN CCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1)Cc1cccc(OC)c1 ZINC000034836531 569665661 /nfs/dbraw/zinc/66/56/61/569665661.db2.gz UVXLKQHQILKFQR-UHFFFAOYSA-N 0 3 465.617 4.492 50 0 JIAAHN Cc1ccc2c(c1)[C@]1(C(=O)N2)C(=C(O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN21 ZINC000035365947 569682736 /nfs/dbraw/zinc/68/27/36/569682736.db2.gz JOPUQPAPCXEEHS-OMUKXZKBSA-N 0 3 463.537 4.010 50 0 biogenic JIAAHN O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1 ZINC000035398453 569688815 /nfs/dbraw/zinc/68/88/15/569688815.db2.gz BRGYBQFRJBPAAZ-UHFFFAOYSA-N 0 3 473.596 4.280 50 0 JIAAHN Cc1ccc(-n2cc(C3=CCN(CC(=O)N4CCN(C5CCCCC5)CC4)CC3)cn2)cc1C ZINC000035403608 569691347 /nfs/dbraw/zinc/69/13/47/569691347.db2.gz OGUILSKVQPDJMD-UHFFFAOYSA-N 0 3 461.654 4.055 50 0 JIAAHN 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/nfs/dbraw/zinc/06/51/75/570065175.db2.gz NQPPPVRLHXBNOG-UBFVSLLYSA-N 0 3 474.513 4.241 50 0 JIAAHN Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1 ZINC000253387395 570095406 /nfs/dbraw/zinc/09/54/06/570095406.db2.gz LYXSFLCWFCQCPE-WQDYTSBFSA-N 0 3 481.662 4.110 50 0 JIAAHN Cn1nnnc1SCCCNCc1nn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1 ZINC000261492620 570170115 /nfs/dbraw/zinc/17/01/15/570170115.db2.gz UFEZRMIRMINIBM-UHFFFAOYSA-N 0 3 489.436 4.096 50 0 JIAAHN COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](C(C)C)N[C@]23C(=O)Nc2c3cc(C)cc2Cl)c1 ZINC000009058847 194516799 /nfs/dbraw/zinc/51/67/99/194516799.db2.gz XDHHNXATEBSGJO-GXYVPTEVSA-N 0 3 457.958 4.086 50 0 JIAAHN O=C(NCc1ccccc1C[NH+]1CCCCC1)c1cc(S(=O)(=O)[N-]C2CC2)c(Cl)cc1Cl ZINC000009950168 195033015 /nfs/dbraw/zinc/03/30/15/195033015.db2.gz IISCULKCGWCOOW-UHFFFAOYSA-N 0 3 496.460 4.350 50 0 JIAAHN COc1cccc(NC(=O)COc2ccc(C(=O)NC[C@H](c3ccccc3)N3CCCC3)cc2)c1 ZINC000012761139 195110756 /nfs/dbraw/zinc/11/07/56/195110756.db2.gz 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CCC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)CC1CC1 ZINC000036309345 521182174 /nfs/dbraw/zinc/18/21/74/521182174.db2.gz XDSBKHXICBHPKC-UNMCSNQZSA-N 0 3 472.651 4.135 50 0 JIAAHN CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cn(C)c3ccccc13)CC2 ZINC000014750097 521527122 /nfs/dbraw/zinc/52/71/22/521527122.db2.gz CLQUYJATBQCJJA-UHFFFAOYSA-N 0 3 460.578 4.006 50 0 JIAAHN CCN1CCN(Cc2ccc(NC(=O)c3cn(-c4ccc(OC)cc4)c(=O)c4ccccc34)cc2)CC1 ZINC000020508997 521688628 /nfs/dbraw/zinc/68/86/28/521688628.db2.gz MEDCWBLHFRGTFK-UHFFFAOYSA-N 0 3 496.611 4.389 50 0 JIAAHN CC[C@@H](C)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C[C@H](O)COC ZINC000036305822 522095496 /nfs/dbraw/zinc/09/54/96/522095496.db2.gz KCOZYKQGMBDKDH-CTNGQTDRSA-N 0 3 453.583 4.496 50 0 JIAAHN COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCCN(C)Cc2ccccc2)[C@@H]1c1cccs1 ZINC000020508102 523808755 /nfs/dbraw/zinc/80/87/55/523808755.db2.gz OKQIDAIULSTXQY-UIOOFZCWSA-N 0 3 491.657 4.314 50 0 JIAAHN COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(Cc2cccc(-c4ccco4)c2)CC3)cc1 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CCc1ccc([C@@H](CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)N(C)C)cc1 ZINC000022684011 524029269 /nfs/dbraw/zinc/02/92/69/524029269.db2.gz MNQOUQKQFGDDFF-LJQANCHMSA-N 0 3 466.632 4.168 50 0 JIAAHN CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@@H](NCc1nc3ccccc3s1)CC2 ZINC000014749240 524032467 /nfs/dbraw/zinc/03/24/67/524032467.db2.gz XYEAAABRVYTRED-SFHVURJKSA-N 0 3 451.640 4.422 50 0 JIAAHN C[C@@H]1CCCCN1CCN1C(=O)c2ccc(-c3ccco3)n2C[C@@]1(C)C(=O)NC1CCCCC1 ZINC000021863327 524106576 /nfs/dbraw/zinc/10/65/76/524106576.db2.gz HWKOGSBLMOVRER-HRFSGMKKSA-N 0 3 466.626 4.286 50 0 JIAAHN COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(C)C)N[C@@]23C(=O)Nc2c3cc(C)cc2Cl)c1 ZINC000015973201 524862438 /nfs/dbraw/zinc/86/24/38/524862438.db2.gz NQBXAZUVKPFFEI-HYGPGOAJSA-N 0 3 471.985 4.476 50 0 JIAAHN C[C@@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000014994601 525120066 /nfs/dbraw/zinc/12/00/66/525120066.db2.gz TZESDQUYTRUWSW-JOCHJYFZSA-N 0 3 481.600 4.260 50 0 JIAAHN 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/nfs/dbraw/zinc/68/51/05/554685105.db2.gz NSBJRYSKLKEOEM-CTNGQTDRSA-N 0 3 498.583 4.118 50 0 biogenic JIAAHN COc1ccc(-c2c[nH]nc2-c2ccc(OCC[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2[O-])cc1 ZINC000008791873 554685107 /nfs/dbraw/zinc/68/51/07/554685107.db2.gz NSBJRYSKLKEOEM-CTNGQTDRSA-N 0 3 498.583 4.118 50 0 biogenic JIAAHN COc1cc2nc(SCc3csc(Cl)n3)n3c(nc(O)c3C(C)C)c2cc1OC ZINC000008873487 554770237 /nfs/dbraw/zinc/77/02/37/554770237.db2.gz BBEVBOKKUVKBCI-OAHLLOKOSA-N 0 3 450.973 4.362 50 0 JIAAHN COc1c(Br)cc(Br)cc1CNCCSc1nnnn1-c1ccccc1 ZINC000009193985 554967725 /nfs/dbraw/zinc/96/77/25/554967725.db2.gz FLEWNNSBGWOGIC-UHFFFAOYSA-N 0 3 499.232 4.078 50 0 JIAAHN CC1(C)Cc2c(sc(NC(=O)COc3ccc(Cl)cc3Cl)c2C(N)=O)C(C)(C)N1 ZINC000009639645 555349039 /nfs/dbraw/zinc/34/90/39/555349039.db2.gz HHOGFEXAXSZKGS-UHFFFAOYSA-N 0 3 456.395 4.331 50 0 JIAAHN CCN1CCN(c2ccc(NC(=O)c3ccc(OCc4cn5ccccc5n4)cc3)cc2)CC1 ZINC000009749698 555481501 /nfs/dbraw/zinc/48/15/01/555481501.db2.gz RJPGOSMUCMIQQT-UHFFFAOYSA-N 0 3 455.562 4.308 50 0 JIAAHN O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000020027017 555603412 /nfs/dbraw/zinc/60/34/12/555603412.db2.gz IDQGIAKHENYTHX-UHFFFAOYSA-N 0 3 475.614 4.282 50 0 JIAAHN CC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCN(Cc3ccccc3)CC2)CC1 ZINC000010078356 555616138 /nfs/dbraw/zinc/61/61/38/555616138.db2.gz NEPHZOXBTKUMTE-BCFFDTETSA-N 0 3 461.650 4.321 50 0 JIAAHN COc1ccc2c(c1)oc1c(c2=O)[C@H](c2ccc(Br)cc2)N(CCCN(C)C)C1=O ZINC000011614492 555791218 /nfs/dbraw/zinc/79/12/18/555791218.db2.gz BVYIRQFZZKHIAT-FQEVSTJZSA-N 0 3 471.351 4.061 50 0 JIAAHN COc1cc(CN2C(=O)CC[C@@H]3CN(Cc4ccc(SC)cc4)CC[C@@H]32)cc(OC)c1OC ZINC000011787819 555821938 /nfs/dbraw/zinc/82/19/38/555821938.db2.gz PFVMQQDQIVQMDG-IRLDBZIGSA-N 0 3 470.635 4.447 50 0 JIAAHN COc1cccc(CN2CCC([C@]3(c4ccccn4)NC(=O)N(CCc4cccs4)C3=O)CC2)c1 ZINC000011790241 555826003 /nfs/dbraw/zinc/82/60/03/555826003.db2.gz VXSREWYVSJGMSS-HHHXNRCGSA-N 0 3 490.629 4.054 50 0 JIAAHN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCCN3CCCCC3)cnn2-c2ccc(F)cc2)CC1 ZINC000020575565 555830639 /nfs/dbraw/zinc/83/06/39/555830639.db2.gz JQBVUXCJWBIBPE-UHFFFAOYSA-N 0 3 499.631 4.342 50 0 JIAAHN O=C1C2ON(c3ccc(Cl)cc3)[C@@H](c3cccs3)[C@H]2C(=O)N1c1ccc(N2CCOCC2)cc1 ZINC000011859581 555838935 /nfs/dbraw/zinc/83/89/35/555838935.db2.gz KWYHBBKNDPGSTP-VJBWXMMDSA-N 0 3 495.988 4.289 50 0 JIAAHN COC(C)(C)CNCc1cc2ccc(SC)cc2n(C[C@H]2COc3ccccc3O2)c1=O ZINC000011881248 555849488 /nfs/dbraw/zinc/84/94/88/555849488.db2.gz IMBLVHLDDIDGKJ-IBGZPJMESA-N 0 3 454.592 4.078 50 0 JIAAHN CCn1cc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)Cc2ccccc2)[C@@H]3OC)c(C)n1 ZINC000012036624 555889735 /nfs/dbraw/zinc/88/97/35/555889735.db2.gz WBCULQTYNTUSMF-IZLXSDGUSA-N 0 3 472.633 4.174 50 0 JIAAHN CCN(CC)CCN(C(=O)[C@H]1COc2ccccc2O1)c1nc2c(s1)c(C)ccc2OC ZINC000012140905 555920060 /nfs/dbraw/zinc/92/00/60/555920060.db2.gz GPCJBOIUGPIGSU-HXUWFJFHSA-N 0 3 455.580 4.128 50 0 JIAAHN Cc1ccccc1N1CCN(C2CCN(c3cccc(NC(=O)c4ccncc4)c3)CC2)CC1 ZINC000012152652 555926673 /nfs/dbraw/zinc/92/66/73/555926673.db2.gz ANZZGFCWYPXIKL-UHFFFAOYSA-N 0 3 455.606 4.433 50 0 JIAAHN CN(Cc1cccc(OCCNC(=O)[C@H]2CCCCCN2C)c1)Cc1cccc2cccnc21 ZINC000012283558 555948605 /nfs/dbraw/zinc/94/86/05/555948605.db2.gz PXXLZIHZSLQOSN-AREMUKBSSA-N 0 3 460.622 4.236 50 0 JIAAHN Cc1oc2ncnc(N3CCCCC3)c2c1C(=O)NCCN(Cc1ccco1)C1CCCC1 ZINC000015727594 555966717 /nfs/dbraw/zinc/96/67/17/555966717.db2.gz AKXYVUXAQRWHSG-UHFFFAOYSA-N 0 3 451.571 4.289 50 0 JIAAHN Cc1nn(-c2ccc(C)cc2)c(-n2cccc2)c1C(=O)NCCCN1CCN(Cc2ccccc2)CC1 ZINC000022936544 555989459 /nfs/dbraw/zinc/98/94/59/555989459.db2.gz BUDSBJZHTGSSBN-UHFFFAOYSA-N 0 3 496.659 4.218 50 0 JIAAHN Cc1ccc(-n2cc3c(c(C(=O)N4CCC(N5CCCCC5)CC4)c2=O)CC(C)(C)CC3=O)cc1 ZINC000015868754 556046449 /nfs/dbraw/zinc/04/64/49/556046449.db2.gz UCCXAZATGYACJW-UHFFFAOYSA-N 0 3 475.633 4.392 50 0 JIAAHN CCCN1CCN([C@@H]2CCc3c(sc4ncn(CCc5ccccc5Cl)c(=O)c34)C2)CC1 ZINC000019228520 556335835 /nfs/dbraw/zinc/33/58/35/556335835.db2.gz QGYWJOOVZUQHFU-LJQANCHMSA-N 0 3 471.070 4.239 50 0 JIAAHN O=C(CC1C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 ZINC000019817549 556383927 /nfs/dbraw/zinc/38/39/27/556383927.db2.gz ANCUXUFIDVLXJW-APWZRJJASA-N 0 3 458.440 4.151 50 0 JIAAHN Cc1cccc(CN2C(=O)C(CC(=O)Nc3ccc4c(c3)OCO4)n3c4ccccc4nc32)c1 ZINC000019819446 556388190 /nfs/dbraw/zinc/38/81/90/556388190.db2.gz URLHEITUNDQCTI-OAQYLSRUSA-N 0 3 454.486 4.190 50 0 JIAAHN Cc1cc2nc(C(F)(F)F)c(=O)n([C@H](C)C(=O)N3CCN(C4CCCCC4)CC3)c2cc1C ZINC000032944993 556559377 /nfs/dbraw/zinc/55/93/77/556559377.db2.gz RDLAQYSYUDRVOO-QGZVFWFLSA-N 0 3 464.532 4.070 50 0 JIAAHN Cc1cc2nc(C(F)(F)F)c(=O)n([C@H](C)C(=O)NCCCN(C)Cc3ccccc3)c2cc1C ZINC000032945081 556559751 /nfs/dbraw/zinc/55/97/51/556559751.db2.gz XKLVMFDBLOEWSP-GOSISDBHSA-N 0 3 474.527 4.231 50 0 JIAAHN CCN1CCN(c2ccc(NC(=O)CN3CCC[C@@H](c4nc5ccccc5s4)C3)cc2)CC1 ZINC000008723625 569599321 /nfs/dbraw/zinc/59/93/21/569599321.db2.gz NTXRNHMJAQZFSW-HXUWFJFHSA-N 0 3 463.651 4.256 50 0 JIAAHN COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)NC[C@@H](c1ccc(C)cc1)N1CCCC1 ZINC000058147969 569602141 /nfs/dbraw/zinc/60/21/41/569602141.db2.gz MBHMZDTWMGQOHC-PKTZIBPZSA-N 0 3 470.013 4.215 50 0 JIAAHN O=C(CCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)NCCN1CCCCCC1 ZINC000032975014 569606054 /nfs/dbraw/zinc/60/60/54/569606054.db2.gz AVDJWSFIKIZLLT-UHFFFAOYSA-N 0 3 460.578 4.193 50 0 JIAAHN Cc1nc2ccccc2n(Cc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)c1=O ZINC000033005846 569614644 /nfs/dbraw/zinc/61/46/44/569614644.db2.gz BAATWCLGCMJGHH-UHFFFAOYSA-N 0 3 466.585 4.148 50 0 JIAAHN Cc1ccc(-c2ccc3nnc(CCC(=O)NC4CCN(Cc5ccccc5)CC4)n3n2)cc1C ZINC000033309606 569622754 /nfs/dbraw/zinc/62/27/54/569622754.db2.gz DCAHEUTUZUHGRC-UHFFFAOYSA-N 0 3 468.605 4.122 50 0 JIAAHN COc1ccc(CN2CCCN(c3ccc(NC(=O)COc4ccc(Cl)cc4)cn3)CC2)cc1 ZINC000034681702 569643444 /nfs/dbraw/zinc/64/34/44/569643444.db2.gz TVJVCBYCPSNHSZ-UHFFFAOYSA-N 0 3 480.996 4.473 50 0 JIAAHN CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NCCN(C)C ZINC000034686397 569645238 /nfs/dbraw/zinc/64/52/38/569645238.db2.gz GDEPGEHMZOFVDU-IZLXSDGUSA-N 0 3 491.676 4.495 50 0 JIAAHN CC(C)CC(=O)N1CCc2ccc(O[C@H](C)C(=O)NCCN3CCCC3)cc2[C@@H]1c1cccc(F)c1 ZINC000034686406 569645274 /nfs/dbraw/zinc/64/52/74/569645274.db2.gz MFUWMRPOYLRKBI-PIKZIKFNSA-N 0 3 495.639 4.325 50 0 JIAAHN CCC(=O)N1C[C@@H](CN2CCN(c3cccc(OC)c3)CC2)[C@@H](c2cccc(C(F)(F)F)c2)C1 ZINC000034698098 569647669 /nfs/dbraw/zinc/64/76/69/569647669.db2.gz MXIFIEFLEVHBCJ-HYBUGGRVSA-N 0 3 475.555 4.488 50 0 JIAAHN O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1COC2(CCCCC2)N1C(=O)c1cccc(F)c1 ZINC000034920792 569672216 /nfs/dbraw/zinc/67/22/16/569672216.db2.gz XNPXINWANUDAQE-RUZDIDTESA-N 0 3 479.596 4.108 50 0 JIAAHN CCCCN(Cc1ccccc1)Cc1ccc(C(=O)NCc2cn3cc(C)sc3n2)c(=O)[nH]1 ZINC000067833760 569691059 /nfs/dbraw/zinc/69/10/59/569691059.db2.gz HIQYNOATCXGMIA-UHFFFAOYSA-N 0 3 463.607 4.125 50 0 JIAAHN Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC([C@H](C)C(=O)NCCN2CCCCC2)CC1 ZINC000035454771 569697570 /nfs/dbraw/zinc/69/75/70/569697570.db2.gz YHZFYTRTWIAJIX-SFHVURJKSA-N 0 3 486.657 4.348 50 0 JIAAHN Cc1noc2ncc(S(=O)(=O)N(Cc3ccc(OCCC(C)C)cc3)CC(C)(C)N(C)C)cc12 ZINC000072272305 569701339 /nfs/dbraw/zinc/70/13/39/569701339.db2.gz DGZSDEBLMIWTNS-UHFFFAOYSA-N 0 3 488.654 4.487 50 0 JIAAHN CCCc1nc2c(cnn2-c2ccccc2)c(N2CCCN(Cc3cccc(OC)c3)CC2)n1 ZINC000035925691 569728968 /nfs/dbraw/zinc/72/89/68/569728968.db2.gz TXDHOWJQTJMECJ-UHFFFAOYSA-N 0 3 456.594 4.489 50 0 JIAAHN COCCCN(Cc1c(-c2ccccc2)noc1N1CCCCC1)C[C@@H](O)COCc1ccco1 ZINC000036313019 569760557 /nfs/dbraw/zinc/76/05/57/569760557.db2.gz PFFVENASIJFOTF-HSZRJFAPSA-N 0 3 483.609 4.341 50 0 JIAAHN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccc(OC)cc2)cc1 ZINC000100894347 569774593 /nfs/dbraw/zinc/77/45/93/569774593.db2.gz HUIYPMWXPZQSQU-ZRBLBEILSA-N 0 3 464.905 4.408 50 0 JIAAHN Cc1ccc(CN(C(=O)c2ccc(F)cc2F)c2cccc(CC(=O)NCCN(C)C)c2)cc1 ZINC000037600774 569797006 /nfs/dbraw/zinc/79/70/06/569797006.db2.gz YLONUBKTZYSWJY-UHFFFAOYSA-N 0 3 465.544 4.341 50 0 JIAAHN C[C@@H](NCC(=O)NCCNC(=O)CN[C@@H](C)c1ccc2ccccc2c1)c1ccc2ccccc2c1 ZINC000049580925 569848871 /nfs/dbraw/zinc/84/88/71/569848871.db2.gz LDMQBBSAWPBPGP-SZPZYZBQSA-N 0 3 482.628 4.227 50 0 JIAAHN C[C@@H](C(=O)NCCN1CCCC[C@@H]1C)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 ZINC000105868451 569853534 /nfs/dbraw/zinc/85/35/34/569853534.db2.gz YFVNZYNFFOSIJQ-ZWKOTPCHSA-N 0 3 459.034 4.300 50 0 JIAAHN O=C(NCc1cccnc1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCc3ccccc3)C[C@@H]12 ZINC000169679276 569869636 /nfs/dbraw/zinc/86/96/36/569869636.db2.gz RHMBWQDSBGBJGS-RSXGOPAZSA-N 0 3 494.561 4.322 50 0 JIAAHN Cc1nn(Cc2ccccc2)c2sc(C(=O)Nc3cccc(CN4CCC(C(N)=O)CC4)c3)cc12 ZINC000195682460 569873619 /nfs/dbraw/zinc/87/36/19/569873619.db2.gz QZVGZUANLBHEJW-UHFFFAOYSA-N 0 3 487.629 4.404 50 0 JIAAHN COCCN(C[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)C[C@H]1c1cccc(F)c1)C(=O)COC ZINC000245281409 570062228 /nfs/dbraw/zinc/06/22/28/570062228.db2.gz YMUBPHOVVWBRNV-REWPJTCUSA-N 0 3 482.518 4.182 50 0 JIAAHN CCCC(=O)OC[C@H](O)CN(CCCOC)Cc1c(-c2ccccc2)noc1N1CCCC[C@H]1C ZINC000245325966 570064448 /nfs/dbraw/zinc/06/44/48/570064448.db2.gz CEUSGVDIUWEPMM-FYYLOGMGSA-N 0 3 487.641 4.263 50 0 JIAAHN COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(C)C)N[C@]23C(=O)Nc2c3cc(Cl)cc2C)c1 ZINC000247887831 570070632 /nfs/dbraw/zinc/07/06/32/570070632.db2.gz FBHMUIYEZZZGEI-GSQWSPMESA-N 0 3 471.985 4.476 50 0 JIAAHN O=C(c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1 ZINC000000999548 194000664 /nfs/dbraw/zinc/00/06/64/194000664.db2.gz YSDCQNVXTAGNPT-OWCLPIDISA-N 0 3 498.347 4.226 50 0 JIAAHN Cc1ccc(CNC(=O)[C@H]2CCCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)C2)cc1 ZINC000002960544 194181586 /nfs/dbraw/zinc/18/15/86/194181586.db2.gz OXWJJWSYTHJQNV-DEOSSOPVSA-N 0 3 453.590 4.500 50 0 JIAAHN Cc1ccccc1CNC(=O)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000002960482 194181755 /nfs/dbraw/zinc/18/17/55/194181755.db2.gz ILZSVZGAAUYRSU-UHFFFAOYSA-N 0 3 453.590 4.500 50 0 JIAAHN O=C(CC1N=C2c3ccccc3N=C(SCc3ccccc3F)N2C1=O)NCc1cccs1 ZINC000002967716 194185280 /nfs/dbraw/zinc/18/52/80/194185280.db2.gz ZEAFEJVNNJVKCR-HXUWFJFHSA-N 0 3 478.574 4.486 50 0 JIAAHN CN(C)[C@H](CNC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)c1ccccc1 ZINC000003313029 194277325 /nfs/dbraw/zinc/27/73/25/194277325.db2.gz QKBHBJYTNOBGIU-XMMPIXPASA-N 0 3 486.037 4.193 50 0 JIAAHN CN(C)[C@@H](CNC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)c1ccccc1 ZINC000003313027 194277418 /nfs/dbraw/zinc/27/74/18/194277418.db2.gz QKBHBJYTNOBGIU-DEOSSOPVSA-N 0 3 486.037 4.193 50 0 JIAAHN CCN(C[C@@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1)C[C@@H](O)c1cccc(O)c1 ZINC000003328701 194284555 /nfs/dbraw/zinc/28/45/55/194284555.db2.gz FBXDKYVJRDKXJZ-JWQCQUIFSA-N 0 3 457.517 4.193 50 0 JIAAHN CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2 ZINC000003813024 194361627 /nfs/dbraw/zinc/36/16/27/194361627.db2.gz JOMHSQGEWSNUKU-UHFFFAOYSA-N 0 3 475.680 4.024 50 0 world JIAAHN 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JIAAHN Cc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCN3CCC(C)CC3)C2=S)cc1 ZINC000020114945 555652626 /nfs/dbraw/zinc/65/26/26/555652626.db2.gz AWHHYYXITBADTN-QHCPKHFHSA-N 0 3 482.625 4.197 50 0 JIAAHN COc1ccc([C@H](CN[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)c2c[nH]c3ccccc32)cc1 ZINC000014164965 555718023 /nfs/dbraw/zinc/71/80/23/555718023.db2.gz FXJJJMDVESEAHR-GCJKJVERSA-N 0 3 468.557 4.272 50 0 JIAAHN O=C1CC[C@H](N2CCN([C@@H]3CCc4ccccc4C3)CC2)CCN1Cc1ccccc1Cl ZINC000020235235 555727321 /nfs/dbraw/zinc/72/73/21/555727321.db2.gz MDKYWBZZNZXBGM-LOSJGSFVSA-N 0 3 452.042 4.396 50 0 JIAAHN COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc3ccccc3c1)CC2 ZINC000014532005 555819658 /nfs/dbraw/zinc/81/96/58/555819658.db2.gz DKZLSSPPVZUUFO-UHFFFAOYSA-N 0 3 472.589 4.070 50 0 JIAAHN Cc1ccccc1-c1cccc(CN2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3C)c1 ZINC000014536559 555825698 /nfs/dbraw/zinc/82/56/98/555825698.db2.gz KPDQKBSTIZHVOM-UHFFFAOYSA-N 0 3 454.574 4.486 50 0 JIAAHN CN(CCCNC(=O)CCC(=O)N1Cc2ccccc2Oc2ncccc21)Cc1ccccc1 ZINC000020579316 555834004 /nfs/dbraw/zinc/83/40/04/555834004.db2.gz JNNRTNFLUHKGCW-UHFFFAOYSA-N 0 3 458.562 4.139 50 0 JIAAHN O=C1c2cccc3cccc(c32)C(=O)N1CC1CCN(C[C@H](O)COc2ccc(Cl)cc2)CC1 ZINC000011847311 555834850 /nfs/dbraw/zinc/83/48/50/555834850.db2.gz XYHMTVQUVLZAAP-NRFANRHFSA-N 0 3 478.976 4.241 50 0 JIAAHN CCOc1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)cc1 ZINC000011912904 555862323 /nfs/dbraw/zinc/86/23/23/555862323.db2.gz VKRROXXKKHERQE-UHFFFAOYSA-N 0 3 473.617 4.359 50 0 JIAAHN CN(Cc1ccc(OC[C@H]2CCCN(C(=O)Cn3cncn3)C2)cc1)Cc1cccc2ccccc21 ZINC000015068962 555868613 /nfs/dbraw/zinc/86/86/13/555868613.db2.gz YIDYZQVZCRJIOH-DEOSSOPVSA-N 0 3 483.616 4.381 50 0 JIAAHN COc1ccccc1CNC1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1 ZINC000015069454 555869126 /nfs/dbraw/zinc/86/91/26/555869126.db2.gz UKLIJIVSLSQQMT-UHFFFAOYSA-N 0 3 473.573 4.113 50 0 JIAAHN NS(=O)(=O)c1ccc(CCNCc2cc(Br)ccc2OCc2cccs2)cc1 ZINC000015356872 555900541 /nfs/dbraw/zinc/90/05/41/555900541.db2.gz 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COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccccc2)cc1OC ZINC000018128844 556291964 /nfs/dbraw/zinc/29/19/64/556291964.db2.gz CKVGSLAKNHETNL-SMIHKQSGSA-N 0 3 494.931 4.417 50 0 JIAAHN Cc1ccc([C@]2(O)NC(=O)N[C@@H](c3ccc(-c4ccc(F)cc4)o3)C2C(=O)C(F)(F)F)cc1 ZINC000027754289 556305977 /nfs/dbraw/zinc/30/59/77/556305977.db2.gz JYZXWPQFYDDGIJ-XQBPLPMBSA-N 0 3 462.399 4.341 50 0 JIAAHN CC(=O)Nc1ccc(NC(=O)CC2C(=O)N(Cc3cccc(C)c3)c3nc4ccccc4n32)cc1 ZINC000019819434 556388202 /nfs/dbraw/zinc/38/82/02/556388202.db2.gz NTYHGUNDGYAULB-XMMPIXPASA-N 0 3 467.529 4.420 50 0 JIAAHN Cc1ccc(CN2CCC(CNC(=O)[C@H](C)n3c4ccccc4nc(C(F)(F)F)c3=O)CC2)cc1 ZINC000032944860 556559013 /nfs/dbraw/zinc/55/90/13/556559013.db2.gz ICNAQCAHQQKPPY-SFHVURJKSA-N 0 3 486.538 4.313 50 0 JIAAHN Cc1cc(C(=O)NCc2nnc3n2CCN(Cc2ccc4c(c2)Cc2ccccc2-4)CC3)c(C)o1 ZINC000012047789 562958857 /nfs/dbraw/zinc/95/88/57/562958857.db2.gz IFCYBJHHFGKVOY-UHFFFAOYSA-N 0 3 467.573 4.047 50 0 JIAAHN Cc1ccc(C(=O)N2CCC(CC(=O)NCCN3CCC(Cc4ccccc4)CC3)CC2)cc1 ZINC000032974216 569605253 /nfs/dbraw/zinc/60/52/53/569605253.db2.gz QHNDMQILQPKGEZ-UHFFFAOYSA-N 0 3 461.650 4.308 50 0 JIAAHN O=C(CCCc1nnc(C(=O)Nc2cccc(F)c2)s1)NC1CCN(Cc2ccccc2)CC1 ZINC000032995430 569610222 /nfs/dbraw/zinc/61/02/22/569610222.db2.gz VCQPXJUBIXVMTR-UHFFFAOYSA-N 0 3 481.597 4.033 50 0 JIAAHN Cc1cc2nc(C)c(=O)n(Cc3ccc(C(=O)NCCN(C)Cc4ccccc4)cc3)c2cc1C ZINC000033006090 569614669 /nfs/dbraw/zinc/61/46/69/569614669.db2.gz QKZDSQDBDPSIPZ-UHFFFAOYSA-N 0 3 468.601 4.232 50 0 JIAAHN COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CC(C)C)N[C@@]23C(=O)Nc2c3cc(C)cc2Cl)c1 ZINC000064165586 569616393 /nfs/dbraw/zinc/61/63/93/569616393.db2.gz NQBXAZUVKPFFEI-NNSISHGFSA-N 0 3 471.985 4.476 50 0 JIAAHN O=C(NCCN1CCC(Cc2ccccc2)CC1)[C@H]1CCCN(c2nc3ncccc3n3cccc23)C1 ZINC000033019123 569618498 /nfs/dbraw/zinc/61/84/98/569618498.db2.gz MLLPUZDRIBRYDN-VWLOTQADSA-N 0 3 496.659 4.170 50 0 JIAAHN C[C@H]1CCCCN1CCNC(=O)CN(C)c1nn2c(nc(-c3ccccc3)c2NC2CCCC2)s1 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CC(C)Cc1ccc(CN2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 ZINC000014989980 555842315 /nfs/dbraw/zinc/84/23/15/555842315.db2.gz GBAPVEDTDCEJBL-JOCHJYFZSA-N 0 3 459.638 4.345 50 0 JIAAHN CN(CCc1ccccn1)Cc1ccc2c(c1)CN(C(=O)COc1ccccc1Cl)CCO2 ZINC000011909900 555857027 /nfs/dbraw/zinc/85/70/27/555857027.db2.gz FCPGGQTYIJIXEB-UHFFFAOYSA-N 0 3 465.981 4.210 50 0 JIAAHN COc1cc(C[C@@H]2CC(CNCCc3c[nH]c4ccc(Cl)cc34)=NO2)c(OC)c2c1OCO2 ZINC000015082625 555873692 /nfs/dbraw/zinc/87/36/92/555873692.db2.gz NSEMIDVGXGVHBZ-GOSISDBHSA-N 0 3 471.941 4.087 50 0 JIAAHN Cc1cnc(-n2ncc(C(=O)N3CC[C@H](N(C)C)C3)c2-c2cccs2)nc1-c1ccc(F)cc1 ZINC000011975325 555875492 /nfs/dbraw/zinc/87/54/92/555875492.db2.gz GSUVUOOWIVUPRR-IBGZPJMESA-N 0 3 476.581 4.281 50 0 JIAAHN COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CCN(C[C@H](C)CCC=C(C)C)CC2 ZINC000012034447 555887977 /nfs/dbraw/zinc/88/79/77/555887977.db2.gz WSLOCQSMNAYHER-OAQYLSRUSA-N 0 3 481.637 4.036 50 0 JIAAHN Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(Cc3ccc4c(c3)OCO4)CC2)n(C)n1 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