smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(CNC(=O)c2cc(=O)n(C)c3ccccc23)c1 ZINC000074715038 185011704 /nfs/dbraw/zinc/01/17/04/185011704.db2.gz VFNKDYONEJAHJL-UHFFFAOYSA-N 0 0 306.365 2.777 10 0 DFAERN Cn1c(=O)cc(C(=O)NCCc2cccs2)c2ccccc21 ZINC000074715052 185011768 /nfs/dbraw/zinc/01/17/68/185011768.db2.gz JZWCMVAQLKKLTH-UHFFFAOYSA-N 0 0 312.394 2.573 10 0 DFAERN CC(C)(C)OC(=O)NCc1cc(C=O)cc(Br)n1 ZINC000095766604 185384023 /nfs/dbraw/zinc/38/40/23/185384023.db2.gz JCZTYTXKAKAJPF-UHFFFAOYSA-N 0 0 315.167 2.681 10 0 DFAERN CC(C)(C)OC(=O)NCc1cc(Br)cc(C=O)n1 ZINC000095766766 185384114 /nfs/dbraw/zinc/38/41/14/185384114.db2.gz GNVMHRYJBZHCST-UHFFFAOYSA-N 0 0 315.167 2.681 10 0 DFAERN NC(=O)CC[S@@](=O)Cc1ccc2oc3ccccc3c2c1 ZINC000219973874 398347060 /nfs/dbraw/zinc/34/70/60/398347060.db2.gz KFHVZIHHWFKMKM-OAQYLSRUSA-N 0 0 301.367 2.710 10 0 DFAERN CCc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1C(F)(F)F ZINC000514281152 398357475 /nfs/dbraw/zinc/35/74/75/398357475.db2.gz TVMHPICPCGFLOK-UHFFFAOYSA-N 0 0 321.242 2.934 10 0 DFAERN Brc1noc(-c2ncccc2Br)n1 ZINC000231803979 398357511 /nfs/dbraw/zinc/35/75/11/398357511.db2.gz QMOWTOYLMLQFHN-UHFFFAOYSA-N 0 0 304.929 2.657 10 0 DFAERN O=c1ccc2cc(Cl)cc(I)c2[nH]1 ZINC000232223798 398358155 /nfs/dbraw/zinc/35/81/55/398358155.db2.gz RUDRHOJRIBZSNL-UHFFFAOYSA-N 0 0 305.502 2.786 10 0 DFAERN O=C(c1cn2c(n1)CCCC2)N1CCC[C@H](c2nccs2)C1 ZINC000328699951 231312307 /nfs/dbraw/zinc/31/23/07/231312307.db2.gz IKPAIFPEMYEWQW-LBPRGKRZSA-N 0 0 316.430 2.696 10 0 DFAERN CC[C@H]1C[C@@H]1NC(=O)c1ccccc1I ZINC000227009566 398352167 /nfs/dbraw/zinc/35/21/67/398352167.db2.gz OFDIOGPHQRDIPF-KWQFWETISA-N 0 0 315.154 2.820 10 0 DFAERN C[C@@H](c1nc(Cc2ccc(F)cc2)no1)N1CCC(=O)[C@@H](C)C1 ZINC000328719524 231320558 /nfs/dbraw/zinc/32/05/58/231320558.db2.gz VPAYIOGFGHWSBT-RYUDHWBXSA-N 0 0 317.364 2.771 10 0 DFAERN CCc1nnc([C@H]2CN(C[C@H]3CCCC(F)(F)C3)CCO2)o1 ZINC000328740251 231326587 /nfs/dbraw/zinc/32/65/87/231326587.db2.gz LRDIBVVAGMDSKW-NWDGAFQWSA-N 0 0 315.364 2.831 10 0 DFAERN NC(=O)CCC1CCN(C(=O)C[C@@H]2CCCCC(=O)N2)CC1 ZINC000328672899 231301607 /nfs/dbraw/zinc/30/16/07/231301607.db2.gz ORMWIBPONYIYJD-ZDUSSCGKSA-N 0 0 309.410 2.830 10 0 DFAERN Cc1cccc(-c2nc(I)ns2)n1 ZINC000230110261 398355693 /nfs/dbraw/zinc/35/56/93/398355693.db2.gz DFFSGNKSJFXYEK-UHFFFAOYSA-N 0 0 303.128 2.513 10 0 DFAERN COC1CC(Nc2ccc(I)cc2)C1 ZINC000234763553 398359635 /nfs/dbraw/zinc/35/96/35/398359635.db2.gz QGRRAUIEOBNFAT-UHFFFAOYSA-N 0 0 303.143 2.881 10 0 DFAERN COC[C@@H](O)c1ccc(Br)cc1Br ZINC000234702871 398360215 /nfs/dbraw/zinc/36/02/15/398360215.db2.gz JESZBERPSWFOBE-SECBINFHSA-N 0 0 309.985 2.891 10 0 DFAERN C[C@H]1CSCCN1c1ncnc(Cl)c1Br ZINC000235627416 398361465 /nfs/dbraw/zinc/36/14/65/398361465.db2.gz STUWYIGEYLNIDU-LURJTMIESA-N 0 0 308.632 2.834 10 0 DFAERN Clc1cccnc1-c1nsc(I)n1 ZINC000236040889 398361472 /nfs/dbraw/zinc/36/14/72/398361472.db2.gz WHVXHZPFCUYDJU-UHFFFAOYSA-N 0 0 323.546 2.858 10 0 DFAERN O=C(c1csc2cncn21)N1CCC[C@@H]1[C@@H]1CCCC[C@H]1O ZINC000328860957 231369252 /nfs/dbraw/zinc/36/92/52/231369252.db2.gz YTWOQPCQIKFDCW-OUCADQQQSA-N 0 0 319.430 2.552 10 0 DFAERN O=C(Nc1ccc(NC2CCOCC2)cc1)[C@@H]1CCCOC1 ZINC000328867558 231370429 /nfs/dbraw/zinc/37/04/29/231370429.db2.gz HAQIBANEVZOVMY-CYBMUJFWSA-N 0 0 304.390 2.643 10 0 DFAERN O=C(Nc1ccc(NC2CCOCC2)cc1)[C@H]1CCCOC1 ZINC000328867559 231371230 /nfs/dbraw/zinc/37/12/30/231371230.db2.gz HAQIBANEVZOVMY-ZDUSSCGKSA-N 0 0 304.390 2.643 10 0 DFAERN O=C(C[C@@H]1C[C@H]1c1ccccc1)N1CCC[C@@H](n2cncn2)C1 ZINC000328871114 231372851 /nfs/dbraw/zinc/37/28/51/231372851.db2.gz IHCJLWBLOVMSHR-BBWFWOEESA-N 0 0 310.401 2.635 10 0 DFAERN COc1cnc(I)c(OC(F)(F)F)c1 ZINC000238410192 398377495 /nfs/dbraw/zinc/37/74/95/398377495.db2.gz VTWQPZLSBIGXMC-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN COC(=O)Cc1cc(Cl)ccc1I ZINC000238387507 398377581 /nfs/dbraw/zinc/37/75/81/398377581.db2.gz RFSSETKFJBRQSQ-UHFFFAOYSA-N 0 0 310.518 2.660 10 0 DFAERN COc1ccnc(OC(F)(F)F)c1I ZINC000238385656 398377655 /nfs/dbraw/zinc/37/76/55/398377655.db2.gz AFVXWRDFDNJOMF-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN Fc1nc(OC(F)(F)F)ccc1I ZINC000238593558 398378219 /nfs/dbraw/zinc/37/82/19/398378219.db2.gz DNHMPUPRBAHXFS-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN Cc1nc(OC(F)(F)F)ccc1I ZINC000238563582 398378391 /nfs/dbraw/zinc/37/83/91/398378391.db2.gz YCFWANLSCGIDKB-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN COc1ccc(CN2C[C@@H](c3ccc(F)cc3)OCC2=O)cc1 ZINC000090547643 185302068 /nfs/dbraw/zinc/30/20/68/185302068.db2.gz GNUNBNQZELSGLZ-KRWDZBQOSA-N 0 0 315.344 2.934 10 0 DFAERN O=c1[nH]c2cc(-c3ccc(Br)cc3)sc2c(=O)o1 ZINC000090549421 185302517 /nfs/dbraw/zinc/30/25/17/185302517.db2.gz LOPKZWKLIQGTMY-UHFFFAOYSA-N 0 0 324.155 2.972 10 0 DFAERN COc1ccccc1-c1ncc(Br)c(N(C)C)n1 ZINC000090555231 185303143 /nfs/dbraw/zinc/30/31/43/185303143.db2.gz ULGKWDBKUVGGMY-UHFFFAOYSA-N 0 0 308.179 2.981 10 0 DFAERN CCc1nnc(C)cc1C(=O)N1CCC[C@H](c2nccs2)C1 ZINC000329802455 231627731 /nfs/dbraw/zinc/62/77/31/231627731.db2.gz ZCLYVEIZTFQXIB-LBPRGKRZSA-N 0 0 316.430 2.824 10 0 DFAERN Cc1ccc(S(=O)(=O)CCC(=O)N2CC[C@H]3CCC[C@H]32)cc1 ZINC000330319127 231787897 /nfs/dbraw/zinc/78/78/97/231787897.db2.gz RDUWMIIGQLEJHL-GDBMZVCRSA-N 0 0 321.442 2.560 10 0 DFAERN O=C(Nc1ccccc1SC(F)(F)F)[C@@H]1CSCN1 ZINC000037012187 190664467 /nfs/dbraw/zinc/66/44/67/190664467.db2.gz QIPGGFNZZZQUFZ-QMMMGPOBSA-N 0 0 308.350 2.900 10 0 DFAERN COc1cc(/C=C/C(N)=O)cc(Cl)c1OCc1cccnc1 ZINC000226337634 201776587 /nfs/dbraw/zinc/77/65/87/201776587.db2.gz QATUMFSNTBEGCS-SNAWJCMRSA-N 0 0 318.760 2.821 10 0 DFAERN CCc1ccc([C@@H]2CCCN2C(=O)NCc2cncn2C)o1 ZINC000291827400 398480223 /nfs/dbraw/zinc/48/02/23/398480223.db2.gz INOVDGSHPIEVOJ-AWEZNQCLSA-N 0 0 302.378 2.622 10 0 DFAERN C=CC(=O)OC[C@@H]1[C@@H]2C[C@@H]([C@@H]3CCC[C@H]23)[C@@H]1COC(=O)C=C ZINC000299803423 398493192 /nfs/dbraw/zinc/49/31/92/398493192.db2.gz PHBAKVPDAOWHDH-ZMLDCZPUSA-N 0 0 304.386 2.743 10 0 DFAERN Cc1nn(CC[C@@H]2CCOC2)c(C)c1I ZINC000306582809 398508759 /nfs/dbraw/zinc/50/87/59/398508759.db2.gz PJBHSQCMPCJXLO-SNVBAGLBSA-N 0 0 320.174 2.531 10 0 DFAERN CO[C@@H]1CCCC[C@@H]1n1ccc(I)n1 ZINC000306596632 398508883 /nfs/dbraw/zinc/50/88/83/398508883.db2.gz MYJZNIABAGLNNQ-DTWKUNHWSA-N 0 0 306.147 2.618 10 0 DFAERN O=C1C[C@@H](c2cc(Br)cc(Br)c2)N1 ZINC000307352180 398510865 /nfs/dbraw/zinc/51/08/65/398510865.db2.gz BUUXXXYKTWLBSB-QMMMGPOBSA-N 0 0 304.969 2.773 10 0 DFAERN COC(=O)c1cnc(OC(F)(F)F)cc1Br ZINC000309268758 398513593 /nfs/dbraw/zinc/51/35/93/398513593.db2.gz QRVRUVDZUOZDLQ-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN Nc1ccccc1S(=O)(=O)Nc1ccc(F)cc1Cl ZINC000034973230 398549650 /nfs/dbraw/zinc/54/96/50/398549650.db2.gz IMYIELNJVLZBHV-UHFFFAOYSA-N 0 0 300.742 2.862 10 0 DFAERN CCOC(=O)C(CCCc1ccc(OC)cc1)C(=O)OCC ZINC000036432895 398553118 /nfs/dbraw/zinc/55/31/18/398553118.db2.gz OXSJOCMYDMJIDT-UHFFFAOYSA-N 0 0 308.374 2.760 10 0 DFAERN Nc1ccc(SCN2C(=O)c3ccccc3C2=O)c(F)c1 ZINC000037194014 398555581 /nfs/dbraw/zinc/55/55/81/398555581.db2.gz LZVSPXNWBXVSAS-UHFFFAOYSA-N 0 0 302.330 2.754 10 0 DFAERN COC(=O)[C@@H](CC(C)C)N[C@H](C(C)C)P(=O)(OC)OC ZINC000038440572 398556514 /nfs/dbraw/zinc/55/65/14/398556514.db2.gz LOTNVWZGTABMQS-NEPJUHHUSA-N 0 0 309.343 2.632 10 0 DFAERN CN1C(=N)N[C@](C)(CCc2cccc(Br)c2)CC1=O ZINC000038266404 398556650 /nfs/dbraw/zinc/55/66/50/398556650.db2.gz ZVXRADNZMQKLRI-CQSZACIVSA-N 0 0 324.222 2.527 10 0 DFAERN CN(C)C(=O)C[S@](=O)Cc1ccc(-c2ccsc2)cc1 ZINC000038219734 398557060 /nfs/dbraw/zinc/55/70/60/398557060.db2.gz TXXHASCOQHYPQC-FQEVSTJZSA-N 0 0 307.440 2.752 10 0 DFAERN NC(=S)[C@H](C1CCCCC1)N1C(=O)c2ccccc2C1=O ZINC000040365659 398561458 /nfs/dbraw/zinc/56/14/58/398561458.db2.gz XHHGRKHUVJKMLN-ZDUSSCGKSA-N 0 0 302.399 2.518 10 0 DFAERN C[C@H](O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C ZINC000072187414 191073712 /nfs/dbraw/zinc/07/37/12/191073712.db2.gz IUANOFJWPRVYAC-XHDPSFHLSA-N 0 0 304.390 2.985 10 0 DFAERN CSc1ccc(NC(=O)c2nc(-c3cnccn3)no2)cc1 ZINC000044121420 398637072 /nfs/dbraw/zinc/63/70/72/398637072.db2.gz AFFBIEHXJORNHH-UHFFFAOYSA-N 0 0 313.342 2.501 10 0 DFAERN O=C(NCC1CCN(c2ccccn2)CC1)NC1CCCCC1 ZINC000043976399 398634356 /nfs/dbraw/zinc/63/43/56/398634356.db2.gz MSPMSJIDFKYHAR-UHFFFAOYSA-N 0 0 316.449 2.930 10 0 DFAERN CC[C@H](C)NC(=O)[C@H](C)n1nc(-c2ccc(F)cc2)ccc1=O ZINC000044392058 398642403 /nfs/dbraw/zinc/64/24/03/398642403.db2.gz IPAYPNFVMBGOOL-RYUDHWBXSA-N 0 0 317.364 2.525 10 0 DFAERN O=C(N[C@H]1CCCC[C@@H]1N1C(=O)CSC1=O)C1CCCCC1 ZINC000044449432 398644510 /nfs/dbraw/zinc/64/45/10/398644510.db2.gz QJJBQDAWTLUNSP-STQMWFEESA-N 0 0 324.446 2.690 10 0 DFAERN O=C(Nc1ccc2cc[nH]c2c1)N1CCC[C@@H](n2cncn2)C1 ZINC000194255345 186273037 /nfs/dbraw/zinc/27/30/37/186273037.db2.gz CVNIDWMWAJVCGH-CQSZACIVSA-N 0 0 310.361 2.628 10 0 DFAERN COC(=O)c1ccc(-c2ccc(Br)cc2)[nH]c1=O ZINC000072416826 191155961 /nfs/dbraw/zinc/15/59/61/191155961.db2.gz LIHZEWWLYDMJBD-UHFFFAOYSA-N 0 0 308.131 2.591 10 0 DFAERN Cc1ccc(-c2ccc(C(=O)NCCc3ccco3)c(=O)[nH]2)cc1 ZINC000072451003 191170103 /nfs/dbraw/zinc/17/01/03/191170103.db2.gz UGPLDTXESJOUJG-UHFFFAOYSA-N 0 0 322.364 2.916 10 0 DFAERN CC(=O)c1cnc(NCc2ccc3c(c2)OCCCO3)nc1C ZINC000072460088 191172514 /nfs/dbraw/zinc/17/25/14/191172514.db2.gz XSWJNSCLQBZSGY-UHFFFAOYSA-N 0 0 313.357 2.761 10 0 DFAERN CC1(C)Cc2nc(N3CCc4ccccc4C3)nc(N)c2C(=O)C1 ZINC000072467695 191174421 /nfs/dbraw/zinc/17/44/21/191174421.db2.gz IOGLQYZCELYBQA-UHFFFAOYSA-N 0 0 322.412 2.777 10 0 DFAERN CC1(C)Cc2nc(N3CCc4ccccc43)nc(N)c2C(=O)C1 ZINC000072467703 191174695 /nfs/dbraw/zinc/17/46/95/191174695.db2.gz HAABAPBYQYPAMX-UHFFFAOYSA-N 0 0 308.385 2.908 10 0 DFAERN CCOc1cc(I)c(OC)c(OC)c1 ZINC000396126923 398679510 /nfs/dbraw/zinc/67/95/10/398679510.db2.gz OEZORBFFZHLVLA-UHFFFAOYSA-N 0 0 308.115 2.707 10 0 DFAERN CCOC(=O)c1cc(I)cc(C#N)c1C ZINC000396166958 398680019 /nfs/dbraw/zinc/68/00/19/398680019.db2.gz UUJQVWNYUQFWEO-UHFFFAOYSA-N 0 0 315.110 2.648 10 0 DFAERN O=C(C=Cc1ccccc1)NC(=S)NCCc1ccccc1 ZINC000003106177 180982359 /nfs/dbraw/zinc/98/23/59/180982359.db2.gz TZAWKKGTYGSTGX-VAWYXSNFSA-N 0 0 310.422 2.933 10 0 DFAERN FC(F)(F)c1ccc(N2CC[NH2+]CC2)c(Br)c1 ZINC000113149965 398738402 /nfs/dbraw/zinc/73/84/02/398738402.db2.gz YVWZVMNBOWYGPV-UHFFFAOYSA-N 0 0 309.129 2.878 10 0 DFAERN Cc1ccc(NC(=O)CN2C[C@H](c3ccccc3)CC2=O)cc1 ZINC000004927598 181174640 /nfs/dbraw/zinc/17/46/40/181174640.db2.gz RYCDSSXHKLUNDE-MRXNPFEDSA-N 0 0 308.381 2.950 10 0 DFAERN O=c1[nH]nc2cc(-c3ccccc3)nc(-c3cccc(F)c3)n21 ZINC000073685869 191341075 /nfs/dbraw/zinc/34/10/75/191341075.db2.gz AZGKBCWPHWYXGZ-UHFFFAOYSA-N 0 0 306.300 2.891 10 0 DFAERN CC(C)(C)OC(=O)N1CCC2(CCC(OCCO)CC2)CC1 ZINC000113931359 398742157 /nfs/dbraw/zinc/74/21/57/398742157.db2.gz SXQYFTSFJYHGFL-UHFFFAOYSA-N 0 0 313.438 2.955 10 0 DFAERN CCC[C@H](C)Oc1nc2c(ncn2[C@H]2CCCCO2)c(N)n1 ZINC000114102888 398744168 /nfs/dbraw/zinc/74/41/68/398744168.db2.gz RFUJPKXEDLGQAK-WDEREUQCSA-N 0 0 305.382 2.675 10 0 DFAERN COc1ccc2nc(-c3ccc(F)cc3)c(=O)n(C3CC3)c2n1 ZINC000114860435 398748360 /nfs/dbraw/zinc/74/83/60/398748360.db2.gz VTSLROUSQVNANK-UHFFFAOYSA-N 0 0 311.316 2.941 10 0 DFAERN Cc1cc(C)cc(NC(=O)Cn2nc(-c3ccco3)ccc2=O)c1 ZINC000005375940 181235854 /nfs/dbraw/zinc/23/58/54/181235854.db2.gz PTOLOLQCKBDWDL-UHFFFAOYSA-N 0 0 323.352 2.759 10 0 DFAERN Cc1ccc(NS(=O)(=O)CC(C)C)cc1N1CCCC1=O ZINC000005329599 181230096 /nfs/dbraw/zinc/23/00/96/181230096.db2.gz ARCFILJHXNVQMU-UHFFFAOYSA-N 0 0 310.419 2.520 10 0 DFAERN CC[NH+]1CCC(c2cc(CCOCCC(=O)[O-])ccc2O)CC1 ZINC000116815600 398762454 /nfs/dbraw/zinc/76/24/54/398762454.db2.gz RXPAOQMVKBDGQF-UHFFFAOYSA-N 0 0 321.417 2.625 10 0 DFAERN COc1ccc(CC(=O)N[C@@H](C)c2ccncc2)cc1OC ZINC000005636111 181266668 /nfs/dbraw/zinc/26/66/68/181266668.db2.gz NLWHYUKKVCEYDU-LBPRGKRZSA-N 0 0 300.358 2.519 10 0 DFAERN COc1ccc(S(=O)(=O)Nc2ccc(N(C)C)cc2)cc1 ZINC000005681094 181271604 /nfs/dbraw/zinc/27/16/04/181271604.db2.gz AGEJGXPRZNBYNL-UHFFFAOYSA-N 0 0 306.387 2.562 10 0 DFAERN COC(=O)N[C@@H]1CN(c2c(Cl)cccc2C=O)CC[C@@H]1C ZINC000118873356 398773319 /nfs/dbraw/zinc/77/33/19/398773319.db2.gz KDCUMFPVKRDKEZ-GXFFZTMASA-N 0 0 310.781 2.723 10 0 DFAERN CCC[C@H]([NH3+])C(=O)Nc1cc(Cl)cc(Br)c1[O-] ZINC000236932916 202079275 /nfs/dbraw/zinc/07/92/75/202079275.db2.gz UCLSUUHSIKPWNP-QMMMGPOBSA-N 0 0 321.602 2.874 10 0 DFAERN COc1cc(OC)cc(C(=O)N2CCCc3c(N)cccc32)c1 ZINC000237345599 202239436 /nfs/dbraw/zinc/23/94/36/202239436.db2.gz PTAVRGAMCXGQKE-UHFFFAOYSA-N 0 0 312.369 2.879 10 0 DFAERN O=C(C[C@H]1Sc2ccccc2NC1=O)N[C@@H]1C=CCCC1 ZINC000134633470 398866368 /nfs/dbraw/zinc/86/63/68/398866368.db2.gz WGQSBFHSUMCNJQ-BXUZGUMPSA-N 0 0 302.399 2.714 10 0 DFAERN COc1cc2ncnc(Oc3ccc(O)c(N)c3)c2cc1OC ZINC000138949110 398880824 /nfs/dbraw/zinc/88/08/24/398880824.db2.gz DPPWBTNTUAPJDJ-UHFFFAOYSA-N 0 0 313.313 2.727 10 0 DFAERN O=C(NC[C@@H]1CCCCO1)N1CCC(Oc2ccccc2)CC1 ZINC000140415108 398889867 /nfs/dbraw/zinc/88/98/67/398889867.db2.gz KAAZWGWZBJRDBZ-KRWDZBQOSA-N 0 0 318.417 2.809 10 0 DFAERN CCN1CCN(C(=O)c2cc(=O)[nH]c(C3CC3)c2)c2ccccc21 ZINC000185592044 199868327 /nfs/dbraw/zinc/86/83/27/199868327.db2.gz VQZLULDZIFYDAT-UHFFFAOYSA-N 0 0 323.396 2.739 10 0 DFAERN COc1ccc(C(=O)N2CCCc3c(N)cccc32)c(OC)c1 ZINC000237428673 202262043 /nfs/dbraw/zinc/26/20/43/202262043.db2.gz AOXHRJABHNNSCJ-UHFFFAOYSA-N 0 0 312.369 2.879 10 0 DFAERN FC[C@@]1(c2cc(Br)ccc2F)COCC(=S)N1 ZINC000145463633 398908360 /nfs/dbraw/zinc/90/83/60/398908360.db2.gz SYQHQXQUHWGMID-NSHDSACASA-N 0 0 322.174 2.700 10 0 DFAERN CC(C)(C)OC(=O)C[C@@](C)(N[S@@](=O)C(C)(C)C)C1CC1 ZINC000146270641 398909847 /nfs/dbraw/zinc/90/98/47/398909847.db2.gz IALPVBZGCKNZDU-FOIQADDNSA-N 0 0 303.468 2.939 10 0 DFAERN CC(=O)c1ccc(O[C@@H]2CCCCO2)cc1N1CCN(C)CC1 ZINC000149646209 398918361 /nfs/dbraw/zinc/91/83/61/398918361.db2.gz JDXHRJQJEUHVJQ-GOSISDBHSA-N 0 0 318.417 2.546 10 0 DFAERN O=C(OCc1ccccc1)N1C[C@H]2CON[C@@]2(c2ccccc2)C1 ZINC000150076358 398919350 /nfs/dbraw/zinc/91/93/50/398919350.db2.gz OKGIKSGEKIAVMM-PKOBYXMFSA-N 0 0 324.380 2.685 10 0 DFAERN Brc1nc2ncnc(NCc3ccccc3)c2[nH]1 ZINC000149957710 398919359 /nfs/dbraw/zinc/91/93/59/398919359.db2.gz MDLGSVLPTQBEDA-UHFFFAOYSA-N 0 0 304.151 2.728 10 0 DFAERN OC1=C[C@H](c2ccccc2)NC(=Nc2nc3ccccc3o2)N1 ZINC000005947834 181299842 /nfs/dbraw/zinc/29/98/42/181299842.db2.gz OTPJGGIUNKIAIN-CYBMUJFWSA-N 0 0 306.325 2.857 10 0 DFAERN Cc1cc(-c2nc(I)no2)ccc1F ZINC000158617869 398958661 /nfs/dbraw/zinc/95/86/61/398958661.db2.gz JVJYRWCMPQAVMA-UHFFFAOYSA-N 0 0 304.062 2.789 10 0 DFAERN Cc1nc(NC(=O)CCc2ccccc2)sc1C(=O)N(C)C ZINC000006255011 181323353 /nfs/dbraw/zinc/32/33/53/181323353.db2.gz CRTCHPVOLUVTHD-UHFFFAOYSA-N 0 0 317.414 2.725 10 0 DFAERN C[C@]1(c2ccccc2)CCCN(C(=O)c2cnn3ccncc23)C1 ZINC000193260112 201015412 /nfs/dbraw/zinc/01/54/12/201015412.db2.gz HXFNAXBGKHGSNR-IBGZPJMESA-N 0 0 320.396 2.923 10 0 DFAERN CCOC(=O)c1cccn1S(=O)(=O)c1ccccc1Cl ZINC000006403777 181338584 /nfs/dbraw/zinc/33/85/84/181338584.db2.gz SLYHWYGJPHJCOK-UHFFFAOYSA-N 0 0 313.762 2.555 10 0 DFAERN Cc1nn(C)c(C)c1Oc1cc(Br)cnc1C#N ZINC000165729082 398991419 /nfs/dbraw/zinc/99/14/19/398991419.db2.gz JDJKURRQBGIWEU-UHFFFAOYSA-N 0 0 307.151 2.858 10 0 DFAERN O=C(Nc1ccc2cc[nH]c2c1)[C@@H]1CC(=O)N(C2CCCC2)C1 ZINC000194868754 201303708 /nfs/dbraw/zinc/30/37/08/201303708.db2.gz CNOLSUJTCRLRQT-CYBMUJFWSA-N 0 0 311.385 2.898 10 0 DFAERN C[C@H]1C(c2ccccc2)=[N+]([O-])[C@](C)(c2ccc(F)cc2)N1O ZINC000165307662 398992427 /nfs/dbraw/zinc/99/24/27/398992427.db2.gz WOUWSNZWXKYVOL-YVEFUNNKSA-N 0 0 301.341 2.983 10 0 DFAERN CC[NH+](CC)[C@@H](CC(=O)Nc1cc(Cl)ccc1C)C(=O)[O-] ZINC000006594102 181359537 /nfs/dbraw/zinc/35/95/37/181359537.db2.gz HDIQWCUUBVXIGR-ZDUSSCGKSA-N 0 0 312.797 2.772 10 0 DFAERN C[C@H]1Cc2ccccc2N1[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000006625917 181362092 /nfs/dbraw/zinc/36/20/92/181362092.db2.gz LRPPIQMCSWODTA-YVEFUNNKSA-N 0 0 324.355 2.909 10 0 DFAERN Cc1nn(C)c2ncc(C=Cc3nc4c(c(=O)[nH]3)CCCC4)cc12 ZINC000170656267 399014120 /nfs/dbraw/zinc/01/41/20/399014120.db2.gz VZNJEAFHPKOIBE-BQYQJAHWSA-N 0 0 321.384 2.822 10 0 DFAERN CN(C)C(=O)CC1(CC(=O)NCc2ccccc2)CCCC1 ZINC000006711656 181375723 /nfs/dbraw/zinc/37/57/23/181375723.db2.gz ASPBKMJZJJEDRE-UHFFFAOYSA-N 0 0 302.418 2.732 10 0 DFAERN CC(C)(C)OC(=O)N1Cc2cn(CC3CC3)nc2[C@H](CCO)C1 ZINC000091302921 193035330 /nfs/dbraw/zinc/03/53/30/193035330.db2.gz KMWMYHBQYCFGOC-CYBMUJFWSA-N 0 0 321.421 2.510 10 0 DFAERN Nc1cc(OC(F)(F)F)ccc1I ZINC000091692669 193092627 /nfs/dbraw/zinc/09/26/27/193092627.db2.gz SCFZBZGJXHIKEP-UHFFFAOYSA-N 0 0 303.021 2.772 10 0 DFAERN O=S(=O)(NCc1ccc(-c2ccsc2)o1)c1cccnc1 ZINC000618255469 399054126 /nfs/dbraw/zinc/05/41/26/399054126.db2.gz DAGCYAIRORFOID-UHFFFAOYSA-N 0 0 320.395 2.882 10 0 DFAERN CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 ZINC000618255471 399054185 /nfs/dbraw/zinc/05/41/85/399054185.db2.gz DBGUHFRIZBUGPY-UHFFFAOYSA-N 0 0 310.401 2.711 10 0 DFAERN CO[C@@H](CNC(=O)C1CCOCC1)c1cc2ccccc2o1 ZINC000618255806 399054492 /nfs/dbraw/zinc/05/44/92/399054492.db2.gz JFGLDPJFTWVTGH-INIZCTEOSA-N 0 0 303.358 2.663 10 0 DFAERN O=C(COc1ccc2ccccc2c1)NC[C@@]1(O)C=CCCC1 ZINC000606440481 399070182 /nfs/dbraw/zinc/07/01/82/399070182.db2.gz YLUATRUGUYJXFG-LJQANCHMSA-N 0 0 311.381 2.806 10 0 DFAERN Cc1cc(Cl)ccc1C(=O)N=c1ccnc2n(C)[nH]cc1-2 ZINC000606443917 399072279 /nfs/dbraw/zinc/07/22/79/399072279.db2.gz BZAMNSZFUQYTOL-UHFFFAOYSA-N 0 0 300.749 2.556 10 0 DFAERN Cc1nc2c(c(I)cn2C)c(Cl)n1 ZINC000261507741 203074066 /nfs/dbraw/zinc/07/40/66/203074066.db2.gz LUTVHBOBKKEWGM-UHFFFAOYSA-N 0 0 307.522 2.535 10 0 DFAERN NC(=S)Nc1cc(Br)cc(Br)c1 ZINC000059216576 399107406 /nfs/dbraw/zinc/10/74/06/399107406.db2.gz UJAONRGCZLGGSW-UHFFFAOYSA-N 0 0 310.014 2.867 10 0 DFAERN CC(C)(C)OC(=O)N1CCC([S@@](=O)Cc2cccnc2)CC1 ZINC000095083685 193419160 /nfs/dbraw/zinc/41/91/60/193419160.db2.gz MVTGWJRKDGWCCX-JOCHJYFZSA-N 0 0 324.446 2.730 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](CNc2cc(Cl)ncn2)C1 ZINC000095083888 193419202 /nfs/dbraw/zinc/41/92/02/193419202.db2.gz RQLCPGUNNIAQOT-JTQLQIEISA-N 0 0 312.801 2.799 10 0 DFAERN Cc1cc(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)nc(Cl)n1 ZINC000095089760 193421279 /nfs/dbraw/zinc/42/12/79/193421279.db2.gz WUOZUKMZJICYJI-SNVBAGLBSA-N 0 0 312.801 2.542 10 0 DFAERN CCOCCCNC(=O)c1cnn(-c2ccccc2)c1Cl ZINC000095117414 193424314 /nfs/dbraw/zinc/42/43/14/193424314.db2.gz BCBAFNVKAUEBFZ-UHFFFAOYSA-N 0 0 307.781 2.682 10 0 DFAERN Cc1cccc2c1N(CCc1ccccc1)C(=O)C21OCCO1 ZINC000008046972 181522515 /nfs/dbraw/zinc/52/25/15/181522515.db2.gz TYUIXSFDZFNLJX-UHFFFAOYSA-N 0 0 309.365 2.784 10 0 DFAERN CCOCCOc1ccc(NC(=S)NC(=O)C(C)(C)C)cc1 ZINC000009697896 181636205 /nfs/dbraw/zinc/63/62/05/181636205.db2.gz QTDXPVHXYDQORH-UHFFFAOYSA-N 0 0 324.446 2.961 10 0 DFAERN Cc1cc(C)cc(N2C[C@@H](C(=O)N3CCC(C)CC3)CC2=O)c1 ZINC000011355879 181689141 /nfs/dbraw/zinc/68/91/41/181689141.db2.gz CNPXSJJELCSNMR-INIZCTEOSA-N 0 0 314.429 2.915 10 0 DFAERN O=S1(=O)CCCN1c1cc(Br)ccc1Cl ZINC000061693140 399161618 /nfs/dbraw/zinc/16/16/18/399161618.db2.gz WMFVSZUZEAYRQH-UHFFFAOYSA-N 0 0 310.600 2.642 10 0 DFAERN CC(=O)Nc1ccc2c(c1)O[C@H](C)C(=O)N2Cc1ccccc1 ZINC000012295626 181745961 /nfs/dbraw/zinc/74/59/61/181745961.db2.gz CZBFSDOIQWFBSX-GFCCVEGCSA-N 0 0 310.353 2.959 10 0 DFAERN Cc1ccccc1N1CCN(C(=O)c2nc3ccccc3[nH]2)CC1 ZINC000013207607 181837687 /nfs/dbraw/zinc/83/76/87/181837687.db2.gz BQRWRASDMSFHMS-UHFFFAOYSA-N 0 0 320.396 2.834 10 0 DFAERN CCc1ccc(O[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1 ZINC000014039749 181922376 /nfs/dbraw/zinc/92/23/76/181922376.db2.gz CEBNLLQILXSMJW-GFCCVEGCSA-N 0 0 312.369 2.754 10 0 DFAERN CCOc1ccccc1C(=O)NC(=S)NCc1ccccc1 ZINC000014020140 181920285 /nfs/dbraw/zinc/92/02/85/181920285.db2.gz AOOYTKDCGNQVKG-UHFFFAOYSA-N 0 0 314.410 2.890 10 0 DFAERN Cc1cc2nc(COC(=O)c3ccc(Cl)cc3)cc(=O)n2o1 ZINC000015734195 182014512 /nfs/dbraw/zinc/01/45/12/182014512.db2.gz QHPBWGCMKYMQCG-UHFFFAOYSA-N 0 0 318.716 2.606 10 0 DFAERN O=C(Nc1onc2c1CCCC2)c1ccc2nsnc2c1 ZINC000015919761 182024607 /nfs/dbraw/zinc/02/46/07/182024607.db2.gz HKDRFRCWBHLRBB-UHFFFAOYSA-N 0 0 300.343 2.810 10 0 DFAERN Cn1nnnc1SCC(=O)c1cc(Cl)sc1Cl ZINC000016926575 182064484 /nfs/dbraw/zinc/06/44/84/182064484.db2.gz RKLOKOIHGZVTQV-UHFFFAOYSA-N 0 0 309.203 2.553 10 0 DFAERN CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(Cl)nc1 ZINC000018156090 182095071 /nfs/dbraw/zinc/09/50/71/182095071.db2.gz XQPSBCZODHEKGR-UHFFFAOYSA-N 0 0 304.733 2.736 10 0 DFAERN O=C(c1cnc(Cl)c(Cl)c1)N1CC(=O)Nc2ccccc21 ZINC000019230549 182109159 /nfs/dbraw/zinc/10/91/59/182109159.db2.gz MVTIXUWZYFKYTP-UHFFFAOYSA-N 0 0 322.151 2.987 10 0 DFAERN Nc1ccc2nc(NC(=O)CCOCC(F)(F)F)sc2c1 ZINC000019231029 182109701 /nfs/dbraw/zinc/10/97/01/182109701.db2.gz LGLKLYQMNMNJFC-UHFFFAOYSA-N 0 0 319.308 2.786 10 0 DFAERN CC(C)Oc1ccc(NS(=O)(=O)c2cccc(O)c2)cc1 ZINC000019733696 182139478 /nfs/dbraw/zinc/13/94/78/182139478.db2.gz QVRQNWLQCUQLNK-UHFFFAOYSA-N 0 0 307.371 2.980 10 0 DFAERN CC(=O)Nc1ccc(NC(=O)CNc2ccccc2F)cc1 ZINC000019774222 182145972 /nfs/dbraw/zinc/14/59/72/182145972.db2.gz YIFXNCGJAAKYNB-UHFFFAOYSA-N 0 0 301.321 2.835 10 0 DFAERN O=C(CNCC(F)(F)F)Nc1ccccc1Br ZINC000020070320 182184211 /nfs/dbraw/zinc/18/42/11/182184211.db2.gz YKEBPOYFCJRHMB-UHFFFAOYSA-N 0 0 311.101 2.540 10 0 DFAERN CCNC(=O)NC(=O)[C@@H](C)Nc1cccc(Cl)c1Cl ZINC000020301170 182204690 /nfs/dbraw/zinc/20/46/90/182204690.db2.gz WILDWIJBUYYULO-SSDOTTSWSA-N 0 0 304.177 2.640 10 0 DFAERN O=C(CNC(=O)c1ccccc1Cl)Nc1c(F)cccc1F ZINC000020402235 182215324 /nfs/dbraw/zinc/21/53/24/182215324.db2.gz UHJRDTZAWDKFHA-UHFFFAOYSA-N 0 0 324.714 2.987 10 0 DFAERN Nc1ccc2c(c1)N(C(=O)c1cncc(Br)c1)CC2 ZINC000020480832 182222325 /nfs/dbraw/zinc/22/23/25/182222325.db2.gz ONTFVJKZEGXYFU-UHFFFAOYSA-N 0 0 318.174 2.629 10 0 DFAERN OCc1cc(Br)ccc1OCc1cscn1 ZINC000020483070 182223204 /nfs/dbraw/zinc/22/32/04/182223204.db2.gz WQUVIPLEWIAZHG-UHFFFAOYSA-N 0 0 300.177 2.977 10 0 DFAERN C[C@@H](Nc1ccc(F)cc1Br)C(=O)NC1CC1 ZINC000020430756 182216517 /nfs/dbraw/zinc/21/65/17/182216517.db2.gz PTOGGLSPULLYBM-SSDOTTSWSA-N 0 0 301.159 2.667 10 0 DFAERN CCc1ccccc1NS(=O)(=O)c1ccccc1C(N)=S ZINC000020559620 182231357 /nfs/dbraw/zinc/23/13/57/182231357.db2.gz KWSPRZCTGGHYBT-UHFFFAOYSA-N 0 0 320.439 2.684 10 0 DFAERN Nc1cc(Br)ccc1NC(=O)c1ccccc1O ZINC000020520946 182226545 /nfs/dbraw/zinc/22/65/45/182226545.db2.gz AFLFRVDTZBUUOZ-UHFFFAOYSA-N 0 0 307.147 2.989 10 0 DFAERN CC(C)(C)c1ccc(NC(=S)NCCN2CCOCC2)cc1 ZINC000020834903 182248648 /nfs/dbraw/zinc/24/86/48/182248648.db2.gz YNKNBYFNVIIRME-UHFFFAOYSA-N 0 0 321.490 2.603 10 0 DFAERN C[C@@H](C(=O)Nc1c(Cl)cc(N)cc1Cl)N1CCCC1 ZINC000021010815 182259910 /nfs/dbraw/zinc/25/99/10/182259910.db2.gz DOJCYEFDNGBCNZ-QMMMGPOBSA-N 0 0 302.205 2.998 10 0 DFAERN CN(Cc1cccc(F)c1)S(=O)(=O)c1ccc(Cl)nc1 ZINC000021808557 182291807 /nfs/dbraw/zinc/29/18/07/182291807.db2.gz XNTIHDXYEFLGEE-UHFFFAOYSA-N 0 0 314.769 2.695 10 0 DFAERN O=C1C=C(Nc2cccc(F)c2)C(=O)N1CCc1ccccc1 ZINC000021945562 182299595 /nfs/dbraw/zinc/29/95/95/182299595.db2.gz YCBGOARFAATXCO-UHFFFAOYSA-N 0 0 310.328 2.733 10 0 DFAERN O=C1C=C(Nc2ccccc2F)C(=O)N1CCc1ccccc1 ZINC000021945543 182299833 /nfs/dbraw/zinc/29/98/33/182299833.db2.gz LZGKOZJOPXTCNL-UHFFFAOYSA-N 0 0 310.328 2.733 10 0 DFAERN CCOC(=O)C1=C(C)N(C)C(=O)N(C)[C@H]1c1c(F)cccc1F ZINC000025670340 182420044 /nfs/dbraw/zinc/42/00/44/182420044.db2.gz IVRLHCAYNKLHSY-CQSZACIVSA-N 0 0 324.327 2.840 10 0 DFAERN COC(=O)c1cc2cc(OC)c(OC)cc2c(OC(C)=O)c1 ZINC000034195324 182730797 /nfs/dbraw/zinc/73/07/97/182730797.db2.gz BOHLMRHKMTYVFH-UHFFFAOYSA-N 0 0 304.298 2.569 10 0 DFAERN O=S1(=O)CCC(Nc2c3ncsc3ccc2Cl)CC1 ZINC000036923496 182853071 /nfs/dbraw/zinc/85/30/71/182853071.db2.gz OXAOPRHKAJNQFT-UHFFFAOYSA-N 0 0 316.835 2.939 10 0 DFAERN CCCOc1ccc(N[C@H]2CCS(=O)(=O)C2)cc1Cl ZINC000037789383 182925900 /nfs/dbraw/zinc/92/59/00/182925900.db2.gz BDXVLDCPYFJZEI-NSHDSACASA-N 0 0 303.811 2.728 10 0 DFAERN O=C([O-])[C@H]([NH2+]C[C@@H]1CCCO1)c1ccc(Cl)c(Cl)c1 ZINC000037956734 182942933 /nfs/dbraw/zinc/94/29/33/182942933.db2.gz TZUSIMADJBVVQU-JOYOIKCWSA-N 0 0 304.173 2.888 10 0 DFAERN NC(=O)C1(NCC(F)(F)F)CCC(c2ccccc2)CC1 ZINC000037971329 182945646 /nfs/dbraw/zinc/94/56/46/182945646.db2.gz DVOSIWXXLSKTKV-UHFFFAOYSA-N 0 0 300.324 2.720 10 0 DFAERN CC[C@@H]1CCCN1S(=O)(=O)c1c(Cl)nc2sccn21 ZINC000037914933 182936466 /nfs/dbraw/zinc/93/64/66/182936466.db2.gz ZVEZQLKKLDYMKC-MRVPVSSYSA-N 0 0 319.839 2.612 10 0 DFAERN NC(=O)[C@H](Nc1ccc(Br)cc1)c1cccc(O)c1 ZINC000037944283 182941024 /nfs/dbraw/zinc/94/10/24/182941024.db2.gz WBCKFHSFTFHTNB-CYBMUJFWSA-N 0 0 321.174 2.793 10 0 DFAERN O=C(/C=C/c1ccc(Br)s1)NCc1cn[nH]c1 ZINC000038006844 182960378 /nfs/dbraw/zinc/96/03/78/182960378.db2.gz KVPBYQAZUUYGEW-DUXPYHPUSA-N 0 0 312.192 2.563 10 0 DFAERN O=S(=O)(NCCCc1ccccc1)c1ccnc(Cl)c1 ZINC000038008773 182961626 /nfs/dbraw/zinc/96/16/26/182961626.db2.gz XXVGKSCQJKSRRD-UHFFFAOYSA-N 0 0 310.806 2.646 10 0 DFAERN Cc1cc(S(=O)(=O)N2CCc3c(N)cccc3C2)c(C)s1 ZINC000038032766 182973932 /nfs/dbraw/zinc/97/39/32/182973932.db2.gz BDTQWEYCCBNRLJ-UHFFFAOYSA-N 0 0 322.455 2.694 10 0 DFAERN Cc1cccc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)c1 ZINC000038265744 182996472 /nfs/dbraw/zinc/99/64/72/182996472.db2.gz FIWIRWVDTHDPGF-UHFFFAOYSA-N 0 0 305.337 2.998 10 0 DFAERN [NH3+][C@@]1(c2ccnc3cc(Cl)ccc32)C=CC=C[C@@H]1C(=O)[O-] ZINC000038604937 183004520 /nfs/dbraw/zinc/00/45/20/183004520.db2.gz GDQUJVPBZRKRMC-CZUORRHYSA-N 0 0 300.745 2.869 10 0 DFAERN [NH3+][C@@]1(c2ccnc3cc(Cl)ccc32)C=CC=C[C@H]1C(=O)[O-] ZINC000038604943 183004525 /nfs/dbraw/zinc/00/45/25/183004525.db2.gz GDQUJVPBZRKRMC-XJKSGUPXSA-N 0 0 300.745 2.869 10 0 DFAERN COC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)OC(C)(C)C ZINC000038927949 183012591 /nfs/dbraw/zinc/01/25/91/183012591.db2.gz SJIKVTQQVPLJEA-AWEZNQCLSA-N 0 0 323.389 2.618 10 0 DFAERN CN(C[C@H](O)CNC(=O)c1ccccc1Cl)c1ccccc1 ZINC000039206297 183014992 /nfs/dbraw/zinc/01/49/92/183014992.db2.gz MOJAPVMKZBMFTP-CQSZACIVSA-N 0 0 318.804 2.567 10 0 DFAERN C[C@]1(NC(=O)Oc2ccc3ccccc3c2)CCS(=O)(=O)C1 ZINC000040169271 183043412 /nfs/dbraw/zinc/04/34/12/183043412.db2.gz GFKQSDFRLDZRMM-INIZCTEOSA-N 0 0 319.382 2.505 10 0 DFAERN CCCCCCn1c(CCNC(=O)COC)nc2ccccc21 ZINC000040197920 183045268 /nfs/dbraw/zinc/04/52/68/183045268.db2.gz ORVJJOOSYCPSCP-UHFFFAOYSA-N 0 0 317.433 2.922 10 0 DFAERN COCC(=O)NCc1nc2ccccc2n1CCc1ccccc1 ZINC000040275379 183050741 /nfs/dbraw/zinc/05/07/41/183050741.db2.gz PJPSCBCGFIQNRG-UHFFFAOYSA-N 0 0 323.396 2.542 10 0 DFAERN Cc1ccc(C)c(OCc2nc3ccccc3n2CC(N)=O)c1 ZINC000040301046 183053077 /nfs/dbraw/zinc/05/30/77/183053077.db2.gz QRBSIDALAHIIPD-UHFFFAOYSA-N 0 0 309.369 2.717 10 0 DFAERN CCOCC(=O)Nc1cc(C)nc2ccc(C(=O)OCC)cc21 ZINC000040308212 183053554 /nfs/dbraw/zinc/05/35/54/183053554.db2.gz BKMQQIUAAQZPHC-UHFFFAOYSA-N 0 0 316.357 2.695 10 0 DFAERN Cc1ccc(O[C@@H](C)C(=O)c2ccc3c(c2)OCCO3)c(N)c1 ZINC000040354671 183056006 /nfs/dbraw/zinc/05/60/06/183056006.db2.gz RGUKSNUXRLLXPI-LBPRGKRZSA-N 0 0 313.353 2.999 10 0 DFAERN Cc1cccc(Nc2ncnc(Nc3ncccc3C)c2N)n1 ZINC000040685468 183118005 /nfs/dbraw/zinc/11/80/05/183118005.db2.gz LBZWAUPZVKIPFE-UHFFFAOYSA-N 0 0 307.361 2.953 10 0 DFAERN Nc1c(Cl)ncnc1Nc1ccc(Br)cn1 ZINC000040571896 183104566 /nfs/dbraw/zinc/10/45/66/183104566.db2.gz UHQGONDJQPBBHJ-UHFFFAOYSA-N 0 0 300.547 2.613 10 0 DFAERN CCN1CCN(C(=O)c2cc3c(cccc3Cl)n2C)CC1 ZINC000040788766 183133850 /nfs/dbraw/zinc/13/38/50/183133850.db2.gz RQGSEJYZLGEFEX-UHFFFAOYSA-N 0 0 305.809 2.609 10 0 DFAERN CCCCC(=O)NC(=S)Nc1cccc(C(=O)OCC)c1 ZINC000040898136 183147332 /nfs/dbraw/zinc/14/73/32/183147332.db2.gz SHBXSYVEPQXHAI-UHFFFAOYSA-N 0 0 308.403 2.867 10 0 DFAERN COc1cccc(OCC(=O)Nc2nc(C)c(C(C)=O)s2)c1 ZINC000040946530 183149897 /nfs/dbraw/zinc/14/98/97/183149897.db2.gz IBVVGHFXMYBHOC-UHFFFAOYSA-N 0 0 320.370 2.680 10 0 DFAERN NC(=O)c1cc(N)ccc1Oc1cccc(Br)c1 ZINC000041080345 183164209 /nfs/dbraw/zinc/16/42/09/183164209.db2.gz VWMIMQBIDIDFAR-UHFFFAOYSA-N 0 0 307.147 2.923 10 0 DFAERN Nc1cccc(C(=O)NCc2ccccc2Br)c1 ZINC000042419150 183267923 /nfs/dbraw/zinc/26/79/23/183267923.db2.gz CQGXNDKRLFDKOB-UHFFFAOYSA-N 0 0 305.175 2.961 10 0 DFAERN CCN(C[C@H](C)C(N)=S)C(=O)c1ccc(Cl)cc1F ZINC000042443152 183270950 /nfs/dbraw/zinc/27/09/50/183270950.db2.gz FIKOKYNDKONDGC-QMMMGPOBSA-N 0 0 302.802 2.863 10 0 DFAERN C[C@@H]1CCC[C@@H](N(C)S(=O)(=O)c2cnc(Cl)s2)C1 ZINC000042494702 183277112 /nfs/dbraw/zinc/27/71/12/183277112.db2.gz HCMICDQFZAOKRT-RKDXNWHRSA-N 0 0 308.856 2.996 10 0 DFAERN Cc1nn([C@@H]2CCOc3ccccc32)c(N)c1Br ZINC000043668545 183378054 /nfs/dbraw/zinc/37/80/54/183378054.db2.gz DKGXEDZIBIKTOX-SNVBAGLBSA-N 0 0 308.179 2.908 10 0 DFAERN Cc1ccc(NC(=O)NCN2C(=O)c3ccccc3C2=O)c(C)c1 ZINC000047163087 183582683 /nfs/dbraw/zinc/58/26/83/183582683.db2.gz GYHRORGTRGWZRC-UHFFFAOYSA-N 0 0 323.352 2.679 10 0 DFAERN CCOc1cccc(CNc2nc(C(F)(F)F)cc(=O)[nH]2)c1 ZINC000057342761 184034093 /nfs/dbraw/zinc/03/40/93/184034093.db2.gz WHNKIHRQJLCMIJ-UHFFFAOYSA-N 0 0 313.279 2.800 10 0 DFAERN COC[C@H](C)N(C)c1ccc([C@@H](C)O)cc1Br ZINC000061696229 184183258 /nfs/dbraw/zinc/18/32/58/184183258.db2.gz KARNQTPNNAMPRY-VHSXEESVSA-N 0 0 302.212 2.974 10 0 DFAERN Brc1ccc(NCCN2CCn3ccnc3C2)cc1 ZINC000062326748 184231155 /nfs/dbraw/zinc/23/11/55/184231155.db2.gz JHPDMIVEJPQVMS-UHFFFAOYSA-N 0 0 321.222 2.573 10 0 DFAERN C[C@H]1CC(=O)N(C(=O)c2ccc(Br)c(F)c2)C1 ZINC000062817988 184253967 /nfs/dbraw/zinc/25/39/67/184253967.db2.gz OBXJTJJXKNTKMW-ZETCQYMHSA-N 0 0 300.127 2.597 10 0 DFAERN CCCOC(=O)c1c(N)c(OCC)ccc1Br ZINC000062996684 184264767 /nfs/dbraw/zinc/26/47/67/184264767.db2.gz NRLMHDWWZFAKGJ-UHFFFAOYSA-N 0 0 302.168 2.997 10 0 DFAERN CC1CCC(CNS(=O)(=O)c2ccnc(Cl)c2)CC1 ZINC000063146143 184273678 /nfs/dbraw/zinc/27/36/78/184273678.db2.gz FVVVDNDIGKOQCO-UHFFFAOYSA-N 0 0 302.827 2.840 10 0 DFAERN O=S(=O)(c1cccc(-c2ccc(F)c(O)c2)c1)N1CCCC1 ZINC000065341242 184325425 /nfs/dbraw/zinc/32/54/25/184325425.db2.gz DVOIQAVCFODBRO-UHFFFAOYSA-N 0 0 321.373 2.983 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@@H]1c1ccncn1 ZINC000616605482 399489502 /nfs/dbraw/zinc/48/95/02/399489502.db2.gz LOSNIOMLCWYVBT-MRXNPFEDSA-N 0 0 317.414 2.783 10 0 DFAERN COC(=O)N1CC[C@H](c2ccccc2C(N)=O)c2ccccc21 ZINC000616586446 399487167 /nfs/dbraw/zinc/48/71/67/399487167.db2.gz CFNRDMPDPXHGMK-CYBMUJFWSA-N 0 0 310.353 2.894 10 0 DFAERN OCCN1C[C@@H](c2cnnc3ccccc32)Cc2ccccc21 ZINC000616587929 399487223 /nfs/dbraw/zinc/48/72/23/399487223.db2.gz HVSCRRTTYZQPGA-HNNXBMFYSA-N 0 0 305.381 2.768 10 0 DFAERN CS(=O)(=O)N1c2ccccc2CC[C@@H]1c1cccc(CO)c1 ZINC000616593786 399487639 /nfs/dbraw/zinc/48/76/39/399487639.db2.gz LEJJMCYQVPBUOM-QGZVFWFLSA-N 0 0 317.410 2.632 10 0 DFAERN CS(=O)(=O)N1CCCC[C@@H](c2cccc3cccnc32)C1 ZINC000616605409 399489678 /nfs/dbraw/zinc/48/96/78/399489678.db2.gz OMOAPMCSGWLURX-CQSZACIVSA-N 0 0 304.415 2.764 10 0 DFAERN CC(=O)Nc1ccccc1[C@@H]1COCCN1C(=O)OC(C)(C)C ZINC000616602880 399488415 /nfs/dbraw/zinc/48/84/15/399488415.db2.gz WCCDOFNVAOBIBH-HNNXBMFYSA-N 0 0 320.389 2.953 10 0 DFAERN CC(C)(C)OC(=O)N1CCNC[C@@H]1c1cnnc2ccccc21 ZINC000616601501 399488720 /nfs/dbraw/zinc/48/87/20/399488720.db2.gz HDTHCBHWWISGQN-OAHLLOKOSA-N 0 0 314.389 2.511 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCC[C@@H](c2ccon2)CC1 ZINC000616600522 399488784 /nfs/dbraw/zinc/48/87/84/399488784.db2.gz CJDKEBKQBZPYRB-CYBMUJFWSA-N 0 0 306.387 2.633 10 0 DFAERN CS(=O)(=O)N1CCCCC[C@H]1c1cccc2nnccc21 ZINC000616633935 399493062 /nfs/dbraw/zinc/49/30/62/399493062.db2.gz UKULTIIBEZSPAL-HNNXBMFYSA-N 0 0 305.403 2.507 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCOC[C@H]1c1ccccc1F ZINC000616642280 399493484 /nfs/dbraw/zinc/49/34/84/399493484.db2.gz GWKHTNLSWJBOHM-INIZCTEOSA-N 0 0 321.373 2.588 10 0 DFAERN CC(C)(C)OC(=O)Nc1cccc([C@H]2C[NH2+]CCN2C(=O)[O-])c1 ZINC000616637028 399493750 /nfs/dbraw/zinc/49/37/50/399493750.db2.gz OJBBXWOQUWECCB-CYBMUJFWSA-N 0 0 321.377 2.658 10 0 DFAERN CCOC(=O)c1ccc([C@H]2CCOCCN2C(=O)OCC)cc1 ZINC000616659279 399495780 /nfs/dbraw/zinc/49/57/80/399495780.db2.gz OYETYFPCFNPSHD-OAHLLOKOSA-N 0 0 321.373 2.783 10 0 DFAERN CCOC(=O)N1CCOC[C@@H](c2ccc3ccccc3n2)C1 ZINC000616660404 399495930 /nfs/dbraw/zinc/49/59/30/399495930.db2.gz HUIFVKGWWPHDAQ-AWEZNQCLSA-N 0 0 300.358 2.807 10 0 DFAERN CS(=O)(=O)N1c2ccccc2CC[C@H]1c1ccc(N)cc1 ZINC000616668956 399496486 /nfs/dbraw/zinc/49/64/86/399496486.db2.gz JZUSXIYXGZSBCE-INIZCTEOSA-N 0 0 302.399 2.722 10 0 DFAERN CC(=O)N1C[C@H](CNC(=O)OC(C)(C)C)Cc2ccccc21 ZINC000616672681 399497077 /nfs/dbraw/zinc/49/70/77/399497077.db2.gz ISPCYDIFKLJJBB-ZDUSSCGKSA-N 0 0 304.390 2.737 10 0 DFAERN CCOC(=O)N1CCc2ccccc2[C@H]1c1ccccc1C(N)=O ZINC000616680468 399497652 /nfs/dbraw/zinc/49/76/52/399497652.db2.gz VOPUDPRMHHBMGF-KRWDZBQOSA-N 0 0 324.380 2.890 10 0 DFAERN CC(C)(C)OC(=O)N1c2ccccc2NC[C@H]1c1cn[nH]n1 ZINC000616682120 399498530 /nfs/dbraw/zinc/49/85/30/399498530.db2.gz AWWJLHSAIMLQAO-ZDUSSCGKSA-N 0 0 301.350 2.713 10 0 DFAERN CC(C)(C)OC(=O)N1CCCO[C@@H](c2ccc(CCO)cc2)C1 ZINC000616651015 399494516 /nfs/dbraw/zinc/49/45/16/399494516.db2.gz IGGAHAPCJZKWPO-MRXNPFEDSA-N 0 0 321.417 2.920 10 0 DFAERN CCOC(=O)c1ccc([C@@H]2COCCCN2C(=O)OCC)cc1 ZINC000616648194 399494520 /nfs/dbraw/zinc/49/45/20/399494520.db2.gz AJAOPGDZSRNJQB-HNNXBMFYSA-N 0 0 321.373 2.783 10 0 DFAERN CC(C)(C)OC(=O)N1CCCO[C@H](c2ccc(CCO)cc2)C1 ZINC000616652064 399494776 /nfs/dbraw/zinc/49/47/76/399494776.db2.gz IGGAHAPCJZKWPO-INIZCTEOSA-N 0 0 321.417 2.920 10 0 DFAERN NC(=O)N1C[C@H](c2cccc3ccnnc32)Nc2ccccc21 ZINC000616691570 399499663 /nfs/dbraw/zinc/49/96/63/399499663.db2.gz MAWHPLQJAZMHKC-CQSZACIVSA-N 0 0 305.341 2.682 10 0 DFAERN OCCN1C[C@H](c2cccc3ccnnc32)Nc2ccccc21 ZINC000616685672 399499009 /nfs/dbraw/zinc/49/90/09/399499009.db2.gz SDLWYHGDQVCKJM-MRXNPFEDSA-N 0 0 306.369 2.595 10 0 DFAERN NS(=O)(=O)N1C[C@@H](c2cccc(Cl)c2)Cc2ccccc21 ZINC000616689240 399499540 /nfs/dbraw/zinc/49/95/40/399499540.db2.gz CHHCIOMVMXBHTR-ZDUSSCGKSA-N 0 0 322.817 2.690 10 0 DFAERN CC(=O)[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1 ZINC000616691040 399499620 /nfs/dbraw/zinc/49/96/20/399499620.db2.gz CFZUWJWWRJBEMJ-KRWDZBQOSA-N 0 0 315.394 2.564 10 0 DFAERN Fc1cccnc1O[C@@H]1CC[C@@H]2[C@@H]1OCCN2Cc1ccco1 ZINC000247545343 257118784 /nfs/dbraw/zinc/11/87/84/257118784.db2.gz UJOWCVZRPZQNFK-OAGGEKHMSA-N 0 0 318.348 2.625 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CC(Br)=NO1 ZINC000209090829 257132615 /nfs/dbraw/zinc/13/26/15/257132615.db2.gz ZCCARVWVSPKSQM-BDAKNGLRSA-N 0 0 319.199 2.883 10 0 DFAERN COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H]1c1cccnc1 ZINC000396165532 257103224 /nfs/dbraw/zinc/10/32/24/257103224.db2.gz VYUMEEOXOUUJKK-OLZOCXBDSA-N 0 0 306.362 2.553 10 0 DFAERN C[C@]12CC[C@@H]3[C@@H]([C@H]1CCC2=O)[C@H](O)C=C1C[C@@H](O)CC[C@@]13C ZINC000256436501 257104882 /nfs/dbraw/zinc/10/48/82/257104882.db2.gz OLPSAOWBSPXZEA-WSWCPBFLSA-N 0 0 304.430 2.850 10 0 DFAERN Fc1cccnc1O[C@@H]1CN(Cc2ccco2)[C@@H]2CCCO[C@@H]12 ZINC000503716691 257209874 /nfs/dbraw/zinc/20/98/74/257209874.db2.gz NLYRETVMORCSJX-BZUAXINKSA-N 0 0 318.348 2.625 10 0 DFAERN Fc1cccnc1O[C@@H]1CC[C@H]2[C@@H]1OCCN2Cc1ccco1 ZINC000503717665 257209939 /nfs/dbraw/zinc/20/99/39/257209939.db2.gz UJOWCVZRPZQNFK-XHSDSOJGSA-N 0 0 318.348 2.625 10 0 DFAERN CCN1c2ccc(NC(=O)c3ccco3)cc2O[C@H](C)C1=O ZINC000012121431 134502029 /nfs/dbraw/zinc/50/20/29/134502029.db2.gz PBJAGMAHCHNIFF-SNVBAGLBSA-N 0 0 300.314 2.666 10 0 DFAERN Cc1cc(C(=O)N2CCC[C@@H](n3cncn3)C2)nc2ccccc12 ZINC000171580228 145271848 /nfs/dbraw/zinc/27/18/48/145271848.db2.gz AXGKHMDDHXUBEN-CQSZACIVSA-N 0 0 321.384 2.612 10 0 DFAERN Cc1cccn2c(=O)cc(CN3CCCc4c(N)cccc43)nc12 ZINC000261806297 146280188 /nfs/dbraw/zinc/28/01/88/146280188.db2.gz GBHCAWJASPEQIQ-UHFFFAOYSA-N 0 0 320.396 2.538 10 0 DFAERN CN(C(=O)CN1CCCc2c(N)cccc21)C1CCCCC1 ZINC000261837331 146286266 /nfs/dbraw/zinc/28/62/66/146286266.db2.gz CDZXZQGANUYXBT-UHFFFAOYSA-N 0 0 301.434 2.813 10 0 DFAERN CCO[C@@H](C)c1noc(CN2CCCc3c(N)cccc32)n1 ZINC000261886090 146294808 /nfs/dbraw/zinc/29/48/08/146294808.db2.gz RWUNTHGFXVJLEM-NSHDSACASA-N 0 0 302.378 2.702 10 0 DFAERN CC[C@@H]1CCCCN1C(=O)CN1CCCc2c(N)cccc21 ZINC000261982328 146315107 /nfs/dbraw/zinc/31/51/07/146315107.db2.gz RMTRPXNCHFNOET-CQSZACIVSA-N 0 0 301.434 2.813 10 0 DFAERN COc1ccc([C@@H](C)[N@H+](C)CCC(=O)[O-])c(Br)c1 ZINC000263422955 286354100 /nfs/dbraw/zinc/35/41/00/286354100.db2.gz PMMZQAJXUZXMMN-SECBINFHSA-N 0 0 316.195 2.925 10 0 DFAERN COC(=O)c1cc(CCc2cc(OC)ccc2OC)ccc1O ZINC000000005724 425530650 /nfs/dbraw/zinc/53/06/50/425530650.db2.gz GZOFTOHENYHNMS-UHFFFAOYSA-N 0 0 316.353 2.981 10 0 DFAERN CCCCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C ZINC000002465434 425592394 /nfs/dbraw/zinc/59/23/94/425592394.db2.gz TWMVFEMOWKOOAA-UHFFFAOYSA-N 0 0 311.385 2.560 10 0 DFAERN O=C(Cc1cccc(F)c1)Nc1ccccc1N1CCOCC1 ZINC000014870126 425775404 /nfs/dbraw/zinc/77/54/04/425775404.db2.gz ZOJXFSFGJFNQIR-UHFFFAOYSA-N 0 0 314.360 2.844 10 0 DFAERN C[C@]12CC[C@H]3[C@@H](CC[C@H]4[C@@H](O)[C@H](O)CC[C@@]43C)[C@@H]1CCC2=O ZINC000013674174 425759108 /nfs/dbraw/zinc/75/91/08/425759108.db2.gz RFMKWBMPDNCUNR-OIXWSJKVSA-N 0 0 306.446 2.930 10 0 DFAERN CCOc1c(CC)cc(Cc2cnc(N)nc2N)cc1CC ZINC000027108196 425814869 /nfs/dbraw/zinc/81/48/69/425814869.db2.gz SQJSOPAMKIMPBC-UHFFFAOYSA-N 0 0 300.406 2.755 10 0 DFAERN COc1c(OC(C)=O)c2ccc(F)cc2c(OC(C)=O)c1OC ZINC000029318689 425825253 /nfs/dbraw/zinc/82/52/53/425825253.db2.gz LXIDMOGRVVBYGW-UHFFFAOYSA-N 0 0 322.288 2.847 10 0 DFAERN O=C(OCCN1CCO[C@H](c2ccccc2)C1)N1CCCCC1 ZINC000033895709 425842405 /nfs/dbraw/zinc/84/24/05/425842405.db2.gz XDFHAXKJRHSYFZ-KRWDZBQOSA-N 0 0 318.417 2.682 10 0 DFAERN CC[C@@H](C)NC(=O)[C@H]1CCN(c2cccc(Cl)c2C)C1=O ZINC000037574367 425848556 /nfs/dbraw/zinc/84/85/56/425848556.db2.gz ZUXWSBKXCHCJGV-ZYHUDNBSSA-N 0 0 308.809 2.916 10 0 DFAERN CC[C@@H](C)NC(=O)[C@@H]1CCN(c2cccc(Cl)c2C)C1=O ZINC000037574363 425848729 /nfs/dbraw/zinc/84/87/29/425848729.db2.gz ZUXWSBKXCHCJGV-PWSUYJOCSA-N 0 0 308.809 2.916 10 0 DFAERN COC[C@H]1CCCN(c2nnc([C@@H]3CC[C@H](C)O3)n2C(C)C)C1 ZINC000333025055 268369746 /nfs/dbraw/zinc/36/97/46/268369746.db2.gz ABCAFFSFKMTLBB-KKUMJFAQSA-N 0 0 322.453 2.962 10 0 DFAERN C[C@H]1CCN(C(=O)c2ccncc2Oc2ccccc2)C[C@@H]1O ZINC000333033522 268370170 /nfs/dbraw/zinc/37/01/70/268370170.db2.gz CPIUSUGZAVDADL-BBRMVZONSA-N 0 0 312.369 2.717 10 0 DFAERN C[C@H]1CCCN(c2nnc([C@@H]3CCCO3)n2C[C@H]2CCCO2)C1 ZINC000333050737 268370963 /nfs/dbraw/zinc/37/09/63/268370963.db2.gz BZTIXXGEDBSNTN-ZNMIVQPWSA-N 0 0 320.437 2.545 10 0 DFAERN O=C(c1cc2c(cc1O)CCCC2)N1CCC[C@@H]1c1ncc[nH]1 ZINC000333063233 268372071 /nfs/dbraw/zinc/37/20/71/268372071.db2.gz NMCLLNDEJVAWSF-OAHLLOKOSA-N 0 0 311.385 2.971 10 0 DFAERN O=C([C@H]1CCCc2cccnc21)N1CC[C@H](Oc2ccncc2)C1 ZINC000333093494 268373957 /nfs/dbraw/zinc/37/39/57/268373957.db2.gz BSAYPAXABUTAAO-IRXDYDNUSA-N 0 0 323.396 2.576 10 0 DFAERN CCC[C@@H]1CN(c2nnc([C@@H]3CCCO3)n2C(C)C)CCO1 ZINC000333218319 268383893 /nfs/dbraw/zinc/38/38/93/268383893.db2.gz LQEVNCMHSYKEOR-KGLIPLIRSA-N 0 0 308.426 2.716 10 0 DFAERN C[C@@H]1CC[C@H](NC(=O)NCc2cccc(C(=O)NC3CC3)c2)C1 ZINC000333276551 268388578 /nfs/dbraw/zinc/38/85/78/268388578.db2.gz OMEQLUVUYNBCDN-WBMJQRKESA-N 0 0 315.417 2.567 10 0 DFAERN CC(C)n1c([C@@H]2COCCO2)nnc1N1CCC(C)(C)CC1 ZINC000333760623 268415873 /nfs/dbraw/zinc/41/58/73/268415873.db2.gz ZRNWNNFFIKAKJN-ZDUSSCGKSA-N 0 0 308.426 2.573 10 0 DFAERN CC(C)[C@@H]1N(C(=O)NCC[C@@H]2CCO[C@H](C)C2)C[C@@]12CCCO2 ZINC000333981172 268422836 /nfs/dbraw/zinc/42/28/36/268422836.db2.gz CFNJDCMIUVAFNN-CBZIJGRNSA-N 0 0 324.465 2.791 10 0 DFAERN CON(C)C(=O)c1n[nH]c2ccc(OCc3ccccc3)cc21 ZINC000148086588 426259794 /nfs/dbraw/zinc/25/97/94/426259794.db2.gz IZSRMHIDALJEPM-UHFFFAOYSA-N 0 0 311.341 2.775 10 0 DFAERN O=C(NC1CCCCCC1)N1CC[C@H](Oc2ccncc2)C1 ZINC000151588220 426302561 /nfs/dbraw/zinc/30/25/61/426302561.db2.gz NHCDFIIQKJUVKM-INIZCTEOSA-N 0 0 303.406 2.967 10 0 DFAERN CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(CC(=O)c2ccco2)C1 ZINC000095074583 426362301 /nfs/dbraw/zinc/36/23/01/426362301.db2.gz HLQHLNRLMSLHEH-CYBMUJFWSA-N 0 0 322.405 2.794 10 0 DFAERN OCc1nc2cccnc2n1Cc1ccc(Br)cc1 ZINC000095078413 426363238 /nfs/dbraw/zinc/36/32/38/426363238.db2.gz RPVBHDBOOBISIG-UHFFFAOYSA-N 0 0 318.174 2.734 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](CNc2nccc(Cl)n2)C1 ZINC000095083868 426363630 /nfs/dbraw/zinc/36/36/30/426363630.db2.gz KILVKCLULDHUNP-JTQLQIEISA-N 0 0 312.801 2.799 10 0 DFAERN CC(C)(C)OC(=O)NC[C@@H]1CCCN1c1ccnc(Cl)n1 ZINC000095087642 426364032 /nfs/dbraw/zinc/36/40/32/426364032.db2.gz FZZXAJSYSSUPFB-JTQLQIEISA-N 0 0 312.801 2.624 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](COc2nc3cccnc3[nH]2)C1 ZINC000095084123 426364276 /nfs/dbraw/zinc/36/42/76/426364276.db2.gz DWZKAYLQXPLUJB-LLVKDONJSA-N 0 0 318.377 2.594 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1C[S@](=O)c1ccccn1 ZINC000095086056 426364479 /nfs/dbraw/zinc/36/44/79/426364479.db2.gz DRPTZYAUQQOXOY-LAJNKCICSA-N 0 0 310.419 2.589 10 0 DFAERN CC(C)(C)OC(=O)NC[C@H]1CCCN(c2ncccc2O)C1 ZINC000095087494 426364517 /nfs/dbraw/zinc/36/45/17/426364517.db2.gz NOZHMUYQENNHOW-GFCCVEGCSA-N 0 0 307.394 2.528 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1C[S@](=O)Cc1cccnc1 ZINC000095086127 426364743 /nfs/dbraw/zinc/36/47/43/426364743.db2.gz HMQSLJNSDADLLJ-PEBXRYMYSA-N 0 0 324.446 2.730 10 0 DFAERN Cc1cnc(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)nc1Cl ZINC000095090429 426365589 /nfs/dbraw/zinc/36/55/89/426365589.db2.gz SHYKTEQTFKCYIP-SNVBAGLBSA-N 0 0 312.801 2.542 10 0 DFAERN C[C@H](c1cnccn1)N(C)C[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000095088797 426366004 /nfs/dbraw/zinc/36/60/04/426366004.db2.gz NSNDRDHPXCECJS-KGLIPLIRSA-N 0 0 320.437 2.869 10 0 DFAERN C/C=C\C=C/C(=O)Nc1ccc(C(=O)N(C)C)cc1OCC ZINC000098018724 426475667 /nfs/dbraw/zinc/47/56/67/426475667.db2.gz AMSUSXTVGCAROD-PJHABFGRSA-N 0 0 302.374 2.858 10 0 DFAERN CS(=O)(=O)c1ccc(C2=COC(=O)[C@@H]2c2ccccc2)cc1 ZINC000100048539 426480409 /nfs/dbraw/zinc/48/04/09/426480409.db2.gz XDUFMONSXYEEQD-MRXNPFEDSA-N 0 0 314.362 2.772 10 0 DFAERN COC(=O)C(=O)c1c[nH]c2ccc(NC(=O)OC(C)(C)C)cc21 ZINC000206371729 426546182 /nfs/dbraw/zinc/54/61/82/426546182.db2.gz ARTFREDKWUCZAV-UHFFFAOYSA-N 0 0 318.329 2.871 10 0 DFAERN NC(=O)C[S@](=O)Cc1ccc(-c2ccccc2Cl)cc1 ZINC000219725402 426574530 /nfs/dbraw/zinc/57/45/30/426574530.db2.gz CCAPXOBESAXWSE-HXUWFJFHSA-N 0 0 307.802 2.741 10 0 DFAERN O=C(CSCc1cccc(Oc2ccccc2)c1)NCCO ZINC000219648071 426574573 /nfs/dbraw/zinc/57/45/73/426574573.db2.gz LSJOECWWWABTSY-UHFFFAOYSA-N 0 0 317.410 2.821 10 0 DFAERN CN(C)C(=O)C[S@@](=O)Cc1cccc(Oc2ccccc2)c1 ZINC000219645572 426574619 /nfs/dbraw/zinc/57/46/19/426574619.db2.gz TYTGZFOQPOVOIW-QFIPXVFZSA-N 0 0 317.410 2.816 10 0 DFAERN COC(=O)c1c2c(sc1N(C)C(=O)C(F)(F)F)CCCC2 ZINC000226306911 426617344 /nfs/dbraw/zinc/61/73/44/426617344.db2.gz WZVAESVNPOAGTC-UHFFFAOYSA-N 0 0 321.320 2.939 10 0 DFAERN COCC1(CNC(=O)N2C[C@]3(CCCO3)[C@H]2C(C)C)CCCC1 ZINC000333839800 271393340 /nfs/dbraw/zinc/39/33/40/271393340.db2.gz NFKKBXCVGMCTCD-CRAIPNDOSA-N 0 0 324.465 2.792 10 0 DFAERN C[C@@H]1CCN(c2ncncc2I)C[C@H]1C ZINC000253074713 427194907 /nfs/dbraw/zinc/19/49/07/427194907.db2.gz PUWGMBRULMWRHZ-RKDXNWHRSA-N 0 0 317.174 2.564 10 0 DFAERN CN1CCC2(CC[NH+](Cc3cccc(O)c3)CC2)CCC1=O ZINC000257191001 427307794 /nfs/dbraw/zinc/30/77/94/427307794.db2.gz PGMITWOICUTSKP-UHFFFAOYSA-N 0 0 302.418 2.617 10 0 DFAERN C[C@@H]1CCc2c(sc(NC(=O)c3ccccn3)c2C(N)=O)C1 ZINC000027931796 287819262 /nfs/dbraw/zinc/81/92/62/287819262.db2.gz YWOIAELNEUUHEY-SECBINFHSA-N 0 0 315.398 2.619 10 0 DFAERN COc1cc(OC(F)F)c(I)cc1O ZINC000575661285 430088293 /nfs/dbraw/zinc/08/82/93/430088293.db2.gz DHFHJWOZSIJZRF-UHFFFAOYSA-N 0 0 316.041 2.607 10 0 DFAERN O=Cc1cc(OC(F)F)cc(F)c1I ZINC000575659512 430089280 /nfs/dbraw/zinc/08/92/80/430089280.db2.gz PBXPTCRNOVLODU-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN COc1cc(O)c(I)c(C(F)F)c1 ZINC000575669822 430091178 /nfs/dbraw/zinc/09/11/78/430091178.db2.gz PPOIGUHPGHDYJZ-UHFFFAOYSA-N 0 0 300.042 2.943 10 0 DFAERN NS(=O)(=O)c1c(Cl)ccc(Br)c1C(F)F ZINC000575675829 430091447 /nfs/dbraw/zinc/09/14/47/430091447.db2.gz JNCHFTURCAIGDN-UHFFFAOYSA-N 0 0 320.542 2.688 10 0 DFAERN NC(=O)c1cc(F)cc(OC(F)(F)F)c1Br ZINC000575689462 430093358 /nfs/dbraw/zinc/09/33/58/430093358.db2.gz LZORUBSMRCBGKA-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN CCOC(=O)c1c(Br)cc(O)cc1OC(F)F ZINC000575699535 430093790 /nfs/dbraw/zinc/09/37/90/430093790.db2.gz HFYCQKFXOICMLF-UHFFFAOYSA-N 0 0 311.078 2.933 10 0 DFAERN CCOC(=O)Cc1cc(OCC)c(Br)cc1O ZINC000575699214 430094184 /nfs/dbraw/zinc/09/41/84/430094184.db2.gz IDEIGUMTLOPSFD-UHFFFAOYSA-N 0 0 303.152 2.659 10 0 DFAERN CCOC(=O)c1cc(OC(F)F)cc(O)c1Br ZINC000575699001 430094563 /nfs/dbraw/zinc/09/45/63/430094563.db2.gz AKRFZGHEQJLJCA-UHFFFAOYSA-N 0 0 311.078 2.933 10 0 DFAERN CCOc1cc(CC)cc(I)c1CO ZINC000575697373 430094808 /nfs/dbraw/zinc/09/48/08/430094808.db2.gz WCYAVNXISPJYDS-UHFFFAOYSA-N 0 0 306.143 2.745 10 0 DFAERN CCOC(=O)c1c(C)cc(OC)cc1I ZINC000575704760 430095355 /nfs/dbraw/zinc/09/53/55/430095355.db2.gz BLKMYTKFXLZTQD-UHFFFAOYSA-N 0 0 320.126 2.785 10 0 DFAERN COC(=O)Cc1c(Br)c(F)ccc1OC(F)F ZINC000575710422 430095697 /nfs/dbraw/zinc/09/56/97/430095697.db2.gz GRCZKIVGPOJAOI-UHFFFAOYSA-N 0 0 313.069 2.905 10 0 DFAERN CCOC(=O)Cc1ccc(N)c(C(F)(F)F)c1OC(F)F ZINC000575724191 430096759 /nfs/dbraw/zinc/09/67/59/430096759.db2.gz YORPIIFMVUXWAS-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN CCOc1ccc(OCC)c(I)c1N ZINC000575721273 430096951 /nfs/dbraw/zinc/09/69/51/430096951.db2.gz HNWHIEPXUCICGX-UHFFFAOYSA-N 0 0 307.131 2.671 10 0 DFAERN COC(=O)c1cc(F)c(I)cc1Cl ZINC000575712601 430097064 /nfs/dbraw/zinc/09/70/64/430097064.db2.gz MFJRCFILYGFNOR-UHFFFAOYSA-N 0 0 314.481 2.870 10 0 DFAERN COC(=O)Cc1c(O)ccc(Br)c1C(F)(F)F ZINC000575712346 430097245 /nfs/dbraw/zinc/09/72/45/430097245.db2.gz JUTMEXBABSFBIA-UHFFFAOYSA-N 0 0 313.069 2.889 10 0 DFAERN CCOC(=O)Cc1c(N)cc(C(F)(F)F)cc1OC(F)F ZINC000575723918 430097303 /nfs/dbraw/zinc/09/73/03/430097303.db2.gz JCGRPONMHSYPCZ-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN Nc1cc(O)cc(C(F)(F)F)c1I ZINC000575727456 430097633 /nfs/dbraw/zinc/09/76/33/430097633.db2.gz FIFLMEHMMQNJKK-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN Nc1ccc(C(F)(F)F)c(I)c1O ZINC000575727923 430098773 /nfs/dbraw/zinc/09/87/73/430098773.db2.gz LEQUXZKKCJFXGL-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN CC(=O)N1CCC(C(=O)c2cc(Br)cs2)CC1 ZINC000575361394 430078530 /nfs/dbraw/zinc/07/85/30/430078530.db2.gz ZWQFXHPTAWQUMU-UHFFFAOYSA-N 0 0 316.220 2.952 10 0 DFAERN Cc1cnc(CCNC(=O)c2cccn2C)n1Cc1ccccc1 ZINC000575317226 430079104 /nfs/dbraw/zinc/07/91/04/430079104.db2.gz FGJAIIUPNOJBQD-UHFFFAOYSA-N 0 0 322.412 2.551 10 0 DFAERN COC(=O)c1c(OC(F)(F)F)ccc(N)c1Br ZINC000575381372 430079969 /nfs/dbraw/zinc/07/99/69/430079969.db2.gz QZYUDAREYPNMGS-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN COC(=O)c1cc(OC(F)(F)F)cc(N)c1Br ZINC000575381015 430080114 /nfs/dbraw/zinc/08/01/14/430080114.db2.gz LUCVLOFAFFTETF-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN COC(=O)Cc1cc(N)cc(Br)c1C(F)(F)F ZINC000575380122 430080403 /nfs/dbraw/zinc/08/04/03/430080403.db2.gz VKQSGRIOTDNSTO-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN CCOC(=O)c1cc(OC(F)(F)F)cnc1Br ZINC000575373714 430080468 /nfs/dbraw/zinc/08/04/68/430080468.db2.gz LPQOXLYXIFCDAO-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN COC(=O)c1ccc(OC(F)(F)F)c(Br)c1N ZINC000575380938 430080485 /nfs/dbraw/zinc/08/04/85/430080485.db2.gz KFZMSFHUDGXTEJ-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN FC(F)(F)COc1cc(I)ccn1 ZINC000575624558 430086216 /nfs/dbraw/zinc/08/62/16/430086216.db2.gz LAGMQDGIQBQOLF-UHFFFAOYSA-N 0 0 303.021 2.627 10 0 DFAERN COC(=O)c1c(OC(F)(F)F)cc(N)cc1C(F)(F)F ZINC000575637979 430087189 /nfs/dbraw/zinc/08/71/89/430087189.db2.gz LMSBIJKQFLDGLM-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN N#Cc1cc(I)c(C(F)F)cc1C=O ZINC000575642376 430087258 /nfs/dbraw/zinc/08/72/58/430087258.db2.gz ANAUWFNHBMZJNH-UHFFFAOYSA-N 0 0 307.037 2.913 10 0 DFAERN COC(=O)c1ccc(OC(F)(F)F)c(C(F)(F)F)c1N ZINC000575637576 430087441 /nfs/dbraw/zinc/08/74/41/430087441.db2.gz FXIASWOSMOKDFN-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](n2c(CO)nc3ccccc32)C1 ZINC000095083023 277193203 /nfs/dbraw/zinc/19/32/03/277193203.db2.gz ZGVWCZSJAWHSHQ-LBPRGKRZSA-N 0 0 317.389 2.711 10 0 DFAERN COc1cc2cc(I)cnc2cc1F ZINC000097758534 277395108 /nfs/dbraw/zinc/39/51/08/277395108.db2.gz GTSWXVAEDSREAC-UHFFFAOYSA-N 0 0 303.074 2.987 10 0 DFAERN COC(=O)n1ccc2c1cccc2I ZINC000196611154 277457823 /nfs/dbraw/zinc/45/78/23/277457823.db2.gz PGTDSYCKZNCYOB-UHFFFAOYSA-N 0 0 301.083 2.860 10 0 DFAERN NC(=O)CN1c2ccccc2S[C@@H](c2ccccc2)CC1=O ZINC000000253113 279561845 /nfs/dbraw/zinc/56/18/45/279561845.db2.gz BIDBOHKVBCSAHN-OAHLLOKOSA-N 0 0 312.394 2.742 10 0 DFAERN O=C([O-])C[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1 ZINC000299777831 280070715 /nfs/dbraw/zinc/07/07/15/280070715.db2.gz FOXBDIFASPJKFO-MRXNPFEDSA-N 0 0 301.317 2.846 10 0 DFAERN Cc1c(C(=O)NC2CC2)sc2ncnc(N3CCCCC3)c12 ZINC000011909710 280214253 /nfs/dbraw/zinc/21/42/53/280214253.db2.gz KVKFPCOTGBEMJC-UHFFFAOYSA-N 0 0 316.430 2.882 10 0 DFAERN CC[C@H](C)NC(=O)[C@H]1CC[C@H](c2ccccc2)N(C(C)=O)C1 ZINC000037546246 280748117 /nfs/dbraw/zinc/74/81/17/280748117.db2.gz KFIHFEFDHGMMAR-RRQGHBQHSA-N 0 0 302.418 2.901 10 0 DFAERN C[C@@H]1COC2(C1)CCN(c1nccc(C(F)(F)F)n1)CC2 ZINC000096072949 288330351 /nfs/dbraw/zinc/33/03/51/288330351.db2.gz ATSGIZLNMCYHFG-JTQLQIEISA-N 0 0 301.312 2.891 10 0 DFAERN FC(F)(F)C(F)(F)c1nccnc1I ZINC000096308629 294658107 /nfs/dbraw/zinc/65/81/07/294658107.db2.gz WDZHCWLDGATXKJ-UHFFFAOYSA-N 0 0 323.990 2.735 10 0 DFAERN CC[C@@H](C(=O)Oc1ccccc1)S(=O)(=O)Oc1ccccc1 ZINC000584600457 337370767 /nfs/dbraw/zinc/37/07/67/337370767.db2.gz CVQRDRZEQBWGCZ-HNNXBMFYSA-N 0 0 320.366 2.779 10 0 DFAERN COC(=O)[C@H](CC(c1ccccc1)c1ccccc1)NC(C)=O ZINC000584594563 337373848 /nfs/dbraw/zinc/37/38/48/337373848.db2.gz GNGCTBDGSVFPCA-SFHVURJKSA-N 0 0 311.381 2.886 10 0 DFAERN COc1ccc(S(=O)(=O)Oc2ccc(F)c(C(C)=O)c2)cc1 ZINC000584596968 337374414 /nfs/dbraw/zinc/37/44/14/337374414.db2.gz SQLIOUHQTNWILF-UHFFFAOYSA-N 0 0 324.329 2.805 10 0 DFAERN Cn1ccc2cc(-c3ccc([C@]4(C)CCNC4=O)c(=O)[nH]3)ccc21 ZINC000584621992 337374965 /nfs/dbraw/zinc/37/49/65/337374965.db2.gz KCJVCZQOVNFXDJ-IBGZPJMESA-N 0 0 321.380 2.724 10 0 DFAERN CCOC(=O)[C@](Br)(c1ncc(Cl)cn1)C1CC1 ZINC000584629086 337376405 /nfs/dbraw/zinc/37/64/05/337376405.db2.gz AQLKNIGLYPTUCO-LLVKDONJSA-N 0 0 319.586 2.693 10 0 DFAERN CC[C@H](C)CNC(=O)c1cc(Br)c(C)[nH]c1=O ZINC000584633058 337377387 /nfs/dbraw/zinc/37/73/87/337377387.db2.gz RUGBEOXXEOQWMI-ZETCQYMHSA-N 0 0 301.184 2.634 10 0 DFAERN COc1ccc(C(=O)c2oc3nc(C)ccc3c2N)c(OC)c1 ZINC000584655369 337377816 /nfs/dbraw/zinc/37/78/16/337377816.db2.gz NKQSMAPROKRAIE-UHFFFAOYSA-N 0 0 312.325 2.967 10 0 DFAERN CCCCN(C(N)=O)c1ccc(I)cc1 ZINC000584660936 337378233 /nfs/dbraw/zinc/37/82/33/337378233.db2.gz WWRVPOCNWRNLAY-UHFFFAOYSA-N 0 0 318.158 2.976 10 0 DFAERN CC(C)(C)OC(=O)C[C@H](O)c1cccnc1NC(=O)C(C)(C)C ZINC000584662091 337378430 /nfs/dbraw/zinc/37/84/30/337378430.db2.gz UHECQKUJUMUNPH-LBPRGKRZSA-N 0 0 322.405 2.831 10 0 DFAERN O=C(C[C@@H]1CCCCC(=O)N1)N(CCO)CC1CCCCC1 ZINC000328650099 534685763 /nfs/dbraw/zinc/68/57/63/534685763.db2.gz IWZOUAHSXNVPQP-HNNXBMFYSA-N 0 0 310.438 2.677 10 0 DFAERN O=C(C[C@@H]1CCCCNC1=O)N1CCO[C@H](c2ccccc2)C1 ZINC000328798130 534688619 /nfs/dbraw/zinc/68/86/19/534688619.db2.gz WKNLXZQGAFLFJN-HOTGVXAUSA-N 0 0 316.401 2.733 10 0 DFAERN COCCOCc1ccc(C[NH2+]C[C@H](CC(C)C)C(=O)[O-])cc1 ZINC000263098185 524027197 /nfs/dbraw/zinc/02/71/97/524027197.db2.gz WBJXMQGAWFKZGB-KRWDZBQOSA-N 0 0 323.433 2.686 10 0 DFAERN CCC[C@](C)([NH2+]CC(=O)Nc1ccc(C)c(Cl)c1)C(=O)[O-] ZINC000036808596 600152392 /nfs/dbraw/zinc/15/23/92/600152392.db2.gz UJKVETUMUYLMBA-HNNXBMFYSA-N 0 0 312.797 2.820 10 0 DFAERN C[C@@H]1C[N@H+](Cc2ccccc2)CCN1Cc1ccoc1C(=O)[O-] ZINC000382605977 600335778 /nfs/dbraw/zinc/33/57/78/600335778.db2.gz XCDOMVUUXPSSAL-CQSZACIVSA-N 0 0 314.385 2.684 10 0 DFAERN C[C@@H]1C[N@H+](Cc2ccccc2)CCN1Cc1occc1C(=O)[O-] ZINC000382578507 600336205 /nfs/dbraw/zinc/33/62/05/600336205.db2.gz CXUSLYTTXQRRKO-CQSZACIVSA-N 0 0 314.385 2.684 10 0 DFAERN Cc1nc(NC(=O)c2cc(=O)n(C)c3ccccc23)sc1C ZINC000074715147 185011512 /nfs/dbraw/zinc/01/15/12/185011512.db2.gz AWSOIYZDSQIFBH-UHFFFAOYSA-N 0 0 313.382 2.864 10 0 DFAERN CC(=O)N1N=C(c2cc(O)cc(O)c2)C[C@@H]1c1ccc(O)cc1 ZINC000095591821 185381966 /nfs/dbraw/zinc/38/19/66/185381966.db2.gz YNBWJTOQPZIDIS-QGZVFWFLSA-N 0 0 312.325 2.501 10 0 DFAERN CSc1cncc(I)c1OC1CC1 ZINC000095733306 185383635 /nfs/dbraw/zinc/38/36/35/185383635.db2.gz FNIBPKVTXQNICV-UHFFFAOYSA-N 0 0 307.156 2.949 10 0 DFAERN COC(=O)c1c(Cl)cccc1Oc1nc(OC)cc(OC)n1 ZINC000001495629 398346850 /nfs/dbraw/zinc/34/68/50/398346850.db2.gz PMVKZJPSMUPQTA-UHFFFAOYSA-N 0 0 324.720 2.726 10 0 DFAERN COCOCc1ccc(COCOC)c(Br)c1 ZINC000221787132 398347297 /nfs/dbraw/zinc/34/72/97/398347297.db2.gz UZDQIZFTHGCEAC-UHFFFAOYSA-N 0 0 305.168 2.690 10 0 DFAERN O=c1cc[nH]c2c(Cl)cc(I)cc12 ZINC000230279044 398356623 /nfs/dbraw/zinc/35/66/23/398356623.db2.gz LVROMGUCMSBGMM-UHFFFAOYSA-N 0 0 305.502 2.786 10 0 DFAERN Cc1ncccc1-c1nc(I)ns1 ZINC000230111851 398356668 /nfs/dbraw/zinc/35/66/68/398356668.db2.gz RNVKPJMZOLDLJV-UHFFFAOYSA-N 0 0 303.128 2.513 10 0 DFAERN Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)C[C@H]1CCCCC(=O)N1 ZINC000328684032 231307459 /nfs/dbraw/zinc/30/74/59/231307459.db2.gz WMTRIKNDVPBQMU-KGLIPLIRSA-N 0 0 318.421 2.979 10 0 DFAERN C[C@H](O)CNc1ccc(I)cc1Cl ZINC000232149723 398358086 /nfs/dbraw/zinc/35/80/86/398358086.db2.gz MOQXTQGTHOVCJE-LURJTMIESA-N 0 0 311.550 2.737 10 0 DFAERN CC(=O)[C@H](CC(=O)c1ccccc1[N+](=O)[O-])C(=O)OC(C)(C)C ZINC000226120797 398350963 /nfs/dbraw/zinc/35/09/63/398350963.db2.gz BWCIYVKRHYDQHE-LBPRGKRZSA-N 0 0 321.329 2.715 10 0 DFAERN Nc1c(F)cc(I)cc1Br ZINC000229699285 398354766 /nfs/dbraw/zinc/35/47/66/398354766.db2.gz CLHPASSIBCUHEN-UHFFFAOYSA-N 0 0 315.911 2.775 10 0 DFAERN Cc1nnc([C@H]2CCCCN2C(=O)c2ccnc(C3CC3)c2)[nH]1 ZINC000328740372 231326338 /nfs/dbraw/zinc/32/63/38/231326338.db2.gz NAAFRHHFLFOUDN-OAHLLOKOSA-N 0 0 311.389 2.753 10 0 DFAERN NC(=O)CCC1CCN(C(=O)C[C@H]2CCCCC(=O)N2)CC1 ZINC000328672898 231301023 /nfs/dbraw/zinc/30/10/23/231301023.db2.gz ORMWIBPONYIYJD-CYBMUJFWSA-N 0 0 309.410 2.830 10 0 DFAERN Cc1cccnc1-c1nc(I)ns1 ZINC000230111273 398355886 /nfs/dbraw/zinc/35/58/86/398355886.db2.gz KAJRIEJOGRFXLT-UHFFFAOYSA-N 0 0 303.128 2.513 10 0 DFAERN C[C@@H]1CSCCN1c1ncnc(Cl)c1Br ZINC000235321100 398360574 /nfs/dbraw/zinc/36/05/74/398360574.db2.gz STUWYIGEYLNIDU-ZCFIWIBFSA-N 0 0 308.632 2.834 10 0 DFAERN Nc1n[nH]c(-c2cc(Br)sc2Br)n1 ZINC000236381792 398361431 /nfs/dbraw/zinc/36/14/31/398361431.db2.gz ZQNOLSRIPDBCAB-UHFFFAOYSA-N 0 0 324.001 2.640 10 0 DFAERN Cc1noc(C(C)(C)NCc2cc(Cl)cc3c2OCOC3)n1 ZINC000328915480 231385071 /nfs/dbraw/zinc/38/50/71/231385071.db2.gz QUJSOPYOOFZIOW-UHFFFAOYSA-N 0 0 323.780 2.923 10 0 DFAERN Fc1cc(I)nc(OC(F)(F)F)c1 ZINC000238607572 398378229 /nfs/dbraw/zinc/37/82/29/398378229.db2.gz VESJMCAXAVYBST-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN Fc1c(I)ccnc1OC(F)(F)F ZINC000238565297 398378233 /nfs/dbraw/zinc/37/82/33/398378233.db2.gz DUONJEUDZBTAKN-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN Fc1cc(OC(F)(F)F)cc(I)n1 ZINC000238611873 398378314 /nfs/dbraw/zinc/37/83/14/398378314.db2.gz ANVMCVXEDHXQQP-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN Fc1cnc(I)cc1OC(F)(F)F ZINC000238583289 398378326 /nfs/dbraw/zinc/37/83/26/398378326.db2.gz GYHRYNLVVJUCMV-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN OCc1c(I)cccc1C(F)(F)F ZINC000238709864 398378330 /nfs/dbraw/zinc/37/83/30/398378330.db2.gz BRKOTFQOCRDEBL-UHFFFAOYSA-N 0 0 302.033 2.802 10 0 DFAERN COc1cc([C@@H](CO)NC(=O)OC(C)(C)C)cc(F)c1F ZINC000584643748 398396222 /nfs/dbraw/zinc/39/62/22/398396222.db2.gz MQKUWCCALFVJBW-SNVBAGLBSA-N 0 0 303.305 2.532 10 0 DFAERN CCC(CC)n1nccc1C(=O)N1CCC[C@@H]1c1ncc[nH]1 ZINC000329220429 282304404 /nfs/dbraw/zinc/30/44/04/282304404.db2.gz BIVYUUCQTXURPI-CYBMUJFWSA-N 0 0 301.394 2.945 10 0 DFAERN O=[N+]([O-])/C=C/c1cc(Br)c2c(c1)OCCCO2 ZINC000042905198 190672659 /nfs/dbraw/zinc/67/26/59/190672659.db2.gz NAUCFTRXEWOPTJ-NSCUHMNNSA-N 0 0 300.108 2.858 10 0 DFAERN CCc1ccc([C@H]2CCCN2C(=O)NCc2cncn2C)o1 ZINC000291827405 398480176 /nfs/dbraw/zinc/48/01/76/398480176.db2.gz INOVDGSHPIEVOJ-CQSZACIVSA-N 0 0 302.378 2.622 10 0 DFAERN O=C(N[C@@H]1CCCOCC1)N1CCC[C@@H](c2nccs2)C1 ZINC000181834118 199359210 /nfs/dbraw/zinc/35/92/10/199359210.db2.gz DTWRWJLZBXCKCF-CHWSQXEVSA-N 0 0 309.435 2.601 10 0 DFAERN O=C(Cc1ccsc1Br)[C@H]1CSCCO1 ZINC000306613550 398508432 /nfs/dbraw/zinc/50/84/32/398508432.db2.gz KRJNASGZUWMHIH-SECBINFHSA-N 0 0 307.234 2.754 10 0 DFAERN CCC[C@H]1C[C@H]1Nc1ncc(I)n1C ZINC000306542348 398508650 /nfs/dbraw/zinc/50/86/50/398508650.db2.gz QQRAFYNFBUNPHB-JGVFFNPUSA-N 0 0 305.163 2.625 10 0 DFAERN Brc1cncc(Br)c1N[C@H]1CCOC1 ZINC000307576475 398511967 /nfs/dbraw/zinc/51/19/67/398511967.db2.gz KIGZIZMJOVBRHK-LURJTMIESA-N 0 0 322.000 2.807 10 0 DFAERN FC1(F)CCC[C@H]1c1nc(I)no1 ZINC000307577034 398511983 /nfs/dbraw/zinc/51/19/83/398511983.db2.gz LGYMWDBSCCMFFB-BYPYZUCNSA-N 0 0 300.046 2.577 10 0 DFAERN Nc1nc2nc3c(nc2c(=O)[nH]1)CCCCCCCCCC3 ZINC000033839562 398545852 /nfs/dbraw/zinc/54/58/52/398545852.db2.gz QOEAHWHBTWIZBU-UHFFFAOYSA-N 0 0 301.394 2.515 10 0 DFAERN CCCn1c(=O)oc(=O)c2cc(Cl)cc(Br)c21 ZINC000033494417 398545401 /nfs/dbraw/zinc/54/54/01/398545401.db2.gz FACSBNLRLBZLDU-UHFFFAOYSA-N 0 0 318.554 2.781 10 0 DFAERN CC(C)Cn1c2cc3c(cc2cc(C=O)c1=O)OCCCO3 ZINC000039288614 398559180 /nfs/dbraw/zinc/55/91/80/398559180.db2.gz KBAHBVAYFTXXQL-UHFFFAOYSA-N 0 0 301.342 2.631 10 0 DFAERN CC[C@@H](C(=O)OC)c1ccc(I)cc1 ZINC000038982488 398558146 /nfs/dbraw/zinc/55/81/46/398558146.db2.gz ALKHJAWRBOREAX-SNVBAGLBSA-N 0 0 304.127 2.958 10 0 DFAERN O=C1c2cccc(Cl)c2N(CCOc2ccccc2)C1=O ZINC000039288020 398559406 /nfs/dbraw/zinc/55/94/06/398559406.db2.gz PCOXNZUSIRGLBC-UHFFFAOYSA-N 0 0 301.729 2.948 10 0 DFAERN CC(=O)c1ccc2nc3ccc(Br)cc3c(=O)n2c1 ZINC000039246986 398559415 /nfs/dbraw/zinc/55/94/15/398559415.db2.gz OLJVZFPCPZADDL-UHFFFAOYSA-N 0 0 317.142 2.813 10 0 DFAERN Clc1ccc(-c2nnc(I)s2)nc1 ZINC000070657775 398595189 /nfs/dbraw/zinc/59/51/89/398595189.db2.gz PZJNQXUEHLZZRO-UHFFFAOYSA-N 0 0 323.546 2.858 10 0 DFAERN CC[C@H]1CC[C@H](n2ncc(I)c2N)C1 ZINC000070763178 398598330 /nfs/dbraw/zinc/59/83/30/398598330.db2.gz JMPWNFZAHHVLLW-YUMQZZPRSA-N 0 0 305.163 2.821 10 0 DFAERN O=C(Cc1cccc(O)c1)Nc1ccncc1Br ZINC000147687658 186041482 /nfs/dbraw/zinc/04/14/82/186041482.db2.gz AGGMUISJLBACEK-UHFFFAOYSA-N 0 0 307.147 2.731 10 0 DFAERN Cc1nc(C(=O)N(C[C@H]2CCCO2)c2ccncc2)cs1 ZINC000072283811 191104037 /nfs/dbraw/zinc/10/40/37/191104037.db2.gz RUORMAJBAVRZIC-CYBMUJFWSA-N 0 0 303.387 2.672 10 0 DFAERN O=C(NCC1CCN(c2ccccn2)CC1)c1ccsc1 ZINC000043975362 398634035 /nfs/dbraw/zinc/63/40/35/398634035.db2.gz DDIZTURPJYXCMG-UHFFFAOYSA-N 0 0 301.415 2.790 10 0 DFAERN O=C(NCC1CCN(C(=O)Nc2ccc(F)cc2)CC1)C1CC1 ZINC000044005225 398635005 /nfs/dbraw/zinc/63/50/05/398635005.db2.gz RVXRWRUFRARFSE-UHFFFAOYSA-N 0 0 319.380 2.596 10 0 DFAERN CC(C)C(=O)NCC1CCN(C(=O)Nc2ccc(F)cc2)CC1 ZINC000044005231 398635214 /nfs/dbraw/zinc/63/52/14/398635214.db2.gz JBISSPOUMHCACM-UHFFFAOYSA-N 0 0 321.396 2.842 10 0 DFAERN COc1ccc([C@@H]([NH3+])CC(=O)[O-])cc1OCc1ccccc1 ZINC000044214864 398637602 /nfs/dbraw/zinc/63/76/02/398637602.db2.gz KQWGZZKVZHAPOR-AWEZNQCLSA-N 0 0 301.342 2.749 10 0 DFAERN CC[C@@H](C)NC(=O)[C@H](C)n1nc(-c2ccc(F)cc2)ccc1=O ZINC000044392056 398642388 /nfs/dbraw/zinc/64/23/88/398642388.db2.gz IPAYPNFVMBGOOL-NEPJUHHUSA-N 0 0 317.364 2.525 10 0 DFAERN O=C(CN1CCN(C/C=C/c2ccccc2)CC1)c1ccco1 ZINC000044440895 398643224 /nfs/dbraw/zinc/64/32/24/398643224.db2.gz ORBPMOIYLHPOFC-XBXARRHUSA-N 0 0 310.397 2.793 10 0 DFAERN COC(=O)c1cc(Br)cnc1OC(F)(F)F ZINC000381053245 398659928 /nfs/dbraw/zinc/65/99/28/398659928.db2.gz IMYDIBBZRIWDAI-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN COc1ccc(Cn2c3ccccc3nc2-c2nonc2N)cc1 ZINC000000139798 180705452 /nfs/dbraw/zinc/70/54/52/180705452.db2.gz ZFXIJHLHQLACMF-UHFFFAOYSA-N 0 0 321.340 2.725 10 0 DFAERN Cc1nc2nc(C)c3c(ccn(-c4ccc(C)c(C)c4)c3=O)n2n1 ZINC000072449467 191170382 /nfs/dbraw/zinc/17/03/82/191170382.db2.gz OUBOUIXHPZCPCC-UHFFFAOYSA-N 0 0 319.368 2.662 10 0 DFAERN Cc1nc2n(n1)CC(C(=O)Nc1cccc(Cl)c1)=C(C)N2 ZINC000072466244 191174370 /nfs/dbraw/zinc/17/43/70/191174370.db2.gz UECMYGBIJOBDKW-UHFFFAOYSA-N 0 0 303.753 2.578 10 0 DFAERN Cc1nc2ncnn2cc1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000072466320 191174643 /nfs/dbraw/zinc/17/46/43/191174643.db2.gz LGJATTRCAVEJDV-UHFFFAOYSA-N 0 0 321.262 2.704 10 0 DFAERN CCc1ccc(I)c(C#N)c1C(=O)OC ZINC000396160723 398679955 /nfs/dbraw/zinc/67/99/55/398679955.db2.gz NVSYELPKVJZMBV-UHFFFAOYSA-N 0 0 315.110 2.512 10 0 DFAERN Cc1ccc(NC(=O)c2ccc(=O)[nH]n2)c(Br)c1 ZINC000000543458 180817725 /nfs/dbraw/zinc/81/77/25/180817725.db2.gz SGXMFMZDCVBVFV-UHFFFAOYSA-N 0 0 308.135 2.505 10 0 DFAERN O=C(N[C@H]1CCC[C@@H](C(F)(F)F)C1)c1ccc2nccnc2n1 ZINC000329202710 295864200 /nfs/dbraw/zinc/86/42/00/295864200.db2.gz YFQDNGZJDFXZTD-ZJUUUORDSA-N 0 0 324.306 2.876 10 0 DFAERN CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)OC(C)(C)C ZINC000003965628 181059606 /nfs/dbraw/zinc/05/96/06/181059606.db2.gz DWJMWAQOTYASNM-AAEUAGOBSA-N 0 0 317.426 2.628 10 0 DFAERN CSc1nnc(CNC(=O)c2ccccc2)n1-c1ccccc1 ZINC000004059309 181068266 /nfs/dbraw/zinc/06/82/66/181068266.db2.gz PJWOQNDMQNXAAY-UHFFFAOYSA-N 0 0 324.409 2.919 10 0 DFAERN CC(C)[C@H]([NH3+])C(=O)Nc1cc(Cl)cc(Br)c1[O-] ZINC000236790052 202009830 /nfs/dbraw/zinc/00/98/30/202009830.db2.gz FWJQXFQKOJTIQE-VIFPVBQESA-N 0 0 321.602 2.730 10 0 DFAERN CCSc1nnc2ccc(-c3ccc(OC)c(OC)c3)nn21 ZINC000004376563 181104440 /nfs/dbraw/zinc/10/44/40/181104440.db2.gz XBGSFWAJQJOGEW-UHFFFAOYSA-N 0 0 316.386 2.921 10 0 DFAERN CCc1ccc(Cn2c(=O)[nH]c3ccc(Cl)cc3c2=O)cc1 ZINC000073658147 191337538 /nfs/dbraw/zinc/33/75/38/191337538.db2.gz GZSJIOCCNAAJGT-UHFFFAOYSA-N 0 0 314.772 2.954 10 0 DFAERN Cc1nc2cc(C)c(Cl)nn2c1I ZINC000113914406 398742133 /nfs/dbraw/zinc/74/21/33/398742133.db2.gz XHXSPLCKNUIVHU-UHFFFAOYSA-N 0 0 307.522 2.604 10 0 DFAERN CC(C)[C@H](CO)Nc1ccc2ncc(-c3ccc(C=O)cc3)n2n1 ZINC000115124903 398749889 /nfs/dbraw/zinc/74/98/89/398749889.db2.gz QMIBWGSSHDKJAL-HNNXBMFYSA-N 0 0 324.384 2.638 10 0 DFAERN C[C@@H]1CC(=O)NN=C1c1ccc2[nH]c(-c3ccc(O)cc3)nc2c1 ZINC000005115889 181205175 /nfs/dbraw/zinc/20/51/75/181205175.db2.gz QOAXSEARPHDXFC-SNVBAGLBSA-N 0 0 320.352 2.796 10 0 DFAERN COc1ccc2nc(N3CCN(C(=O)C(C)C)CC3)sc2c1 ZINC000005181113 181213913 /nfs/dbraw/zinc/21/39/13/181213913.db2.gz INHVMGQIMWLHFD-UHFFFAOYSA-N 0 0 319.430 2.610 10 0 DFAERN CC(C)Oc1ccc(Cn2c3ccccc3c(=O)oc2=O)cc1 ZINC000005234845 181219726 /nfs/dbraw/zinc/21/97/26/181219726.db2.gz WHNDPKPVMWHIMY-UHFFFAOYSA-N 0 0 311.337 2.790 10 0 DFAERN Cc1c(C(=O)Nc2ccccc2C)sc2ncn(C)c(=O)c12 ZINC000005237240 181219766 /nfs/dbraw/zinc/21/97/66/181219766.db2.gz YWSBIISDSNXFHZ-UHFFFAOYSA-N 0 0 313.382 2.864 10 0 DFAERN COc1c(Cl)ccc(Cl)c1C(=O)NC[C@H]1CCCO1 ZINC000005511934 181251820 /nfs/dbraw/zinc/25/18/20/181251820.db2.gz JTHXAQUEYHONSE-MRVPVSSYSA-N 0 0 304.173 2.911 10 0 DFAERN Nn1nc(-c2ccc(Br)cc2)c2ccccc2c1=O ZINC000117117695 398763317 /nfs/dbraw/zinc/76/33/17/398763317.db2.gz ASGFACVKSGRDDF-UHFFFAOYSA-N 0 0 316.158 2.540 10 0 DFAERN CCOc1cc(C(C)(C)CO)ccc1I ZINC000117754661 398767172 /nfs/dbraw/zinc/76/71/72/398767172.db2.gz OEDJQJPTJXCUGD-UHFFFAOYSA-N 0 0 320.170 2.960 10 0 DFAERN CC(=O)Nc1ccc(Nc2nc(Cl)nc3c2cnn3C)cc1 ZINC000118272393 398769110 /nfs/dbraw/zinc/76/91/10/398769110.db2.gz DTXNXYFICARJDW-UHFFFAOYSA-N 0 0 316.752 2.719 10 0 DFAERN CN(C)C(=O)C[S@@](=O)Cc1ccccc1-c1ccccc1 ZINC000118295441 398769274 /nfs/dbraw/zinc/76/92/74/398769274.db2.gz WTQBAJKELRPOCH-OAQYLSRUSA-N 0 0 301.411 2.691 10 0 DFAERN Nc1ccc(Oc2ncnc3c2cnn3[C@H]2CCCCO2)cc1 ZINC000118282492 398769418 /nfs/dbraw/zinc/76/94/18/398769418.db2.gz PZYVZLVSUWOROY-CQSZACIVSA-N 0 0 311.345 2.900 10 0 DFAERN COC(=O)c1ccc(OC2CC[NH+](C)CC2)c(C(F)(F)F)c1 ZINC000118616913 398770837 /nfs/dbraw/zinc/77/08/37/398770837.db2.gz MRZYPWRFGXGIKV-UHFFFAOYSA-N 0 0 317.307 2.965 10 0 DFAERN CCc1cc(NCc2cc(C)c(C)nc2OC)c(=O)[nH]c1C ZINC000005847432 181289115 /nfs/dbraw/zinc/28/91/15/181289115.db2.gz HMYOYYAKSLLNNF-UHFFFAOYSA-N 0 0 301.390 2.878 10 0 DFAERN CCOC(=O)c1cccc(Br)c1C(=O)OCC ZINC000005858313 181290404 /nfs/dbraw/zinc/29/04/04/181290404.db2.gz MNNWYBSNAIKTLH-UHFFFAOYSA-N 0 0 301.136 2.803 10 0 DFAERN Cc1nn(Cc2nnsc2Cl)c(C)c1Br ZINC000050593152 398811287 /nfs/dbraw/zinc/81/12/87/398811287.db2.gz AGYUHIKJXUZBHV-UHFFFAOYSA-N 0 0 307.604 2.816 10 0 DFAERN CC(C)(O)CNc1ncc(Br)cc1Br ZINC000127657161 398822130 /nfs/dbraw/zinc/82/21/30/398822130.db2.gz MRFMGYIALHZLHU-UHFFFAOYSA-N 0 0 324.016 2.789 10 0 DFAERN Brc1cc(Br)n(C[C@@H]2CCCCO2)n1 ZINC000129247277 398835044 /nfs/dbraw/zinc/83/50/44/398835044.db2.gz XOXIHULNDUMWMB-ZETCQYMHSA-N 0 0 324.016 2.977 10 0 DFAERN Brc1cc(Br)n(CCN2CCCC2)n1 ZINC000129274245 398835289 /nfs/dbraw/zinc/83/52/89/398835289.db2.gz ZHICZJVNFFIVMP-UHFFFAOYSA-N 0 0 323.032 2.504 10 0 DFAERN Brc1cnc([C@@H]2NCCS2)c(Br)c1 ZINC000130049908 398841748 /nfs/dbraw/zinc/84/17/48/398841748.db2.gz VRJNTWHNRYAQQO-MRVPVSSYSA-N 0 0 324.041 2.942 10 0 DFAERN O=C(Nc1ccccc1)c1cn2cc(-c3cc[nH]n3)ccc2n1 ZINC000141124963 398893441 /nfs/dbraw/zinc/89/34/41/398893441.db2.gz VCZQFXLGFIORDL-UHFFFAOYSA-N 0 0 303.325 2.977 10 0 DFAERN CCOC(=O)c1[nH]c2cc3c(cc2c1Br)OCO3 ZINC000141048654 398893179 /nfs/dbraw/zinc/89/31/79/398893179.db2.gz CKYUDJNDHNPDEG-UHFFFAOYSA-N 0 0 312.119 2.836 10 0 DFAERN O=C(C[C@@H]1C=CCCC1)Nc1ccc(N2CCOCC2)nc1 ZINC000186361496 199948438 /nfs/dbraw/zinc/94/84/38/199948438.db2.gz ZOXCAVFEUPLRJH-CQSZACIVSA-N 0 0 301.390 2.603 10 0 DFAERN O=C(C[C@H]1C=CCCC1)Nc1ccc(N2CCOCC2)nc1 ZINC000186361481 199948546 /nfs/dbraw/zinc/94/85/46/199948546.db2.gz ZOXCAVFEUPLRJH-AWEZNQCLSA-N 0 0 301.390 2.603 10 0 DFAERN NC(=O)[C@@H](Nc1cncc(Br)c1)c1ccccc1F ZINC000145110685 398907477 /nfs/dbraw/zinc/90/74/77/398907477.db2.gz WRJVYRMRGSGNOW-LBPRGKRZSA-N 0 0 324.153 2.622 10 0 DFAERN CCOC(=O)Cc1ccc(-c2n[nH]c(=O)c3ccccc32)cc1 ZINC000145617916 398908224 /nfs/dbraw/zinc/90/82/24/398908224.db2.gz GSIDEYSQTMLSTK-UHFFFAOYSA-N 0 0 308.337 2.696 10 0 DFAERN CC(C)(C)OC(=O)N=C1COC[C@@](C)(c2cc(N)ccc2F)N1 ZINC000145431950 398908286 /nfs/dbraw/zinc/90/82/86/398908286.db2.gz UPMMKCGAYUVFQZ-INIZCTEOSA-N 0 0 323.368 2.577 10 0 DFAERN COc1cc(OC)c2nnc3c(c(CC(C)C)nn3C)c2c1 ZINC000146626531 398910096 /nfs/dbraw/zinc/91/00/96/398910096.db2.gz DAIGQBNCMVUNIQ-UHFFFAOYSA-N 0 0 300.362 2.732 10 0 DFAERN COC(=O)CC(=O)C[C@@H](O)/C=C/c1ccc(Cl)cc1Cl ZINC000146115016 398908879 /nfs/dbraw/zinc/90/88/79/398908879.db2.gz TWQUUFOXADOPQY-TZNOJPMFSA-N 0 0 317.168 2.890 10 0 DFAERN COc1ccc(CCc2cc(=O)c3c(O)ccc(O)c3o2)cc1 ZINC000006018238 181306248 /nfs/dbraw/zinc/30/62/48/181306248.db2.gz PCLFEHAPITXKJL-UHFFFAOYSA-N 0 0 312.321 2.998 10 0 biogenic,in-vitro DFAERN Cc1sc2ccc(Cl)cc2[n+]1CC[C@H](C)S(=O)(=O)[O-] ZINC000006068569 181310470 /nfs/dbraw/zinc/31/04/70/181310470.db2.gz GYFXFESFXMVNFI-QMMMGPOBSA-O 0 0 320.843 2.817 10 0 DFAERN O[C@@](Cc1ccccc1Cl)(Cn1cncn1)C1(Cl)CC1 ZINC000006095349 181312797 /nfs/dbraw/zinc/31/27/97/181312797.db2.gz HHUQPWODPBDTLI-AWEZNQCLSA-N 0 0 312.200 2.677 10 0 in-vitro DFAERN Clc1cccc(Cc2nnc(I)o2)c1 ZINC000157891492 398956348 /nfs/dbraw/zinc/95/63/48/398956348.db2.gz BDPGPOKLZCGGTE-UHFFFAOYSA-N 0 0 320.517 2.918 10 0 DFAERN Cc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)o1 ZINC000006223758 181320927 /nfs/dbraw/zinc/32/09/27/181320927.db2.gz SWXFJGNXXQPGKQ-UHFFFAOYSA-N 0 0 301.730 2.901 10 0 DFAERN CC(C)Oc1ccccc1Cn1c2ccccc2c(=O)oc1=O ZINC000006256549 181323640 /nfs/dbraw/zinc/32/36/40/181323640.db2.gz FMQAKZRHJOPELW-UHFFFAOYSA-N 0 0 311.337 2.790 10 0 DFAERN CCCCNS(=O)(=O)c1ccc(NC(=O)[C@@H](C)CC)cc1 ZINC000006310621 181328386 /nfs/dbraw/zinc/32/83/86/181328386.db2.gz LEZJARHLDJEBIG-LBPRGKRZSA-N 0 0 312.435 2.750 10 0 DFAERN C[C@@H]1CN(C(=O)c2cnn3ccncc23)CC[C@@H]1c1ccccc1 ZINC000193358047 201036500 /nfs/dbraw/zinc/03/65/00/201036500.db2.gz DALVIZARGUWPQT-ZBFHGGJFSA-N 0 0 320.396 2.995 10 0 DFAERN OCCSc1ncc(Br)cc1Br ZINC000164018462 398987570 /nfs/dbraw/zinc/98/75/70/398987570.db2.gz IFPODWQKZHTCQZ-UHFFFAOYSA-N 0 0 313.014 2.691 10 0 DFAERN CCOC(=O)NC(NC(=O)OCC)c1cccc(OCC)c1 ZINC000006439824 181341534 /nfs/dbraw/zinc/34/15/34/181341534.db2.gz XCZICEFGEJUOPU-UHFFFAOYSA-N 0 0 310.350 2.576 10 0 DFAERN C[C@@H]1C(c2ccccc2)=[N+]([O-])[C@@](C)(c2ccc(F)cc2)N1O ZINC000165307290 398991676 /nfs/dbraw/zinc/99/16/76/398991676.db2.gz WOUWSNZWXKYVOL-PXAZEXFGSA-N 0 0 301.341 2.983 10 0 DFAERN CNc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1 ZINC000165800488 398992111 /nfs/dbraw/zinc/99/21/11/398992111.db2.gz LCPAGWBJEDZHDY-UHFFFAOYSA-N 0 0 309.385 2.925 10 0 DFAERN O=c1/c(=C/[C@@H]2CC=CCC2)sc2nc(-c3cccs3)nn12 ZINC000006528284 181349858 /nfs/dbraw/zinc/34/98/58/181349858.db2.gz SMKQAWPLBBNBSM-WJEYQPDNSA-N 0 0 315.423 2.735 10 0 DFAERN COC(=O)[C@H](NC(=O)OCc1ccccc1)c1ccc(C)o1 ZINC000091692080 193093250 /nfs/dbraw/zinc/09/32/50/193093250.db2.gz ZJYRIZIFLJODDV-CQSZACIVSA-N 0 0 303.314 2.729 10 0 DFAERN Cc1ccccc1[C@@H]1Cc2nc3c(cnn3C)c(N)c2C(=O)C1 ZINC000618256971 399054404 /nfs/dbraw/zinc/05/44/04/399054404.db2.gz PLVSQFHSLUOAPS-LLVKDONJSA-N 0 0 306.369 2.772 10 0 DFAERN O=C(COc1ccccc1F)NC1CCC(n2cccn2)CC1 ZINC000618255931 399054015 /nfs/dbraw/zinc/05/40/15/399054015.db2.gz AQXVAPBKPHVBQV-UHFFFAOYSA-N 0 0 317.364 2.701 10 0 DFAERN O=C(NC[C@@]1(O)C=CCCC1)c1cc(Br)cs1 ZINC000606440836 399070396 /nfs/dbraw/zinc/07/03/96/399070396.db2.gz VFQKFJUEMGEAJW-GFCCVEGCSA-N 0 0 316.220 2.712 10 0 DFAERN COc1cccc2cc(C(=O)NC[C@]3(O)C=CCCC3)oc21 ZINC000606440397 399070471 /nfs/dbraw/zinc/07/04/71/399070471.db2.gz LCHJJOYVIIAHNE-KRWDZBQOSA-N 0 0 301.342 2.642 10 0 DFAERN O=C(NCc1ccccn1)N1CC2(CCOCC2)c2ccccc21 ZINC000190247159 284009434 /nfs/dbraw/zinc/00/94/34/284009434.db2.gz YESQJXZVJDMQPU-UHFFFAOYSA-N 0 0 323.396 2.860 10 0 DFAERN CCO[C@]1(c2ccc(OC)cc2)Oc2ccccc2C[C@@H]1O ZINC000255991281 202917334 /nfs/dbraw/zinc/91/73/34/202917334.db2.gz NYRCEFAGAVYXRP-ZWKOTPCHSA-N 0 0 300.354 2.881 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1C[S@](=O)c1nccs1 ZINC000095086092 193419503 /nfs/dbraw/zinc/41/95/03/193419503.db2.gz NQIBUIDJRLLYMZ-WVDJIFEKSA-N 0 0 316.448 2.650 10 0 DFAERN CSc1ncccc1C(=O)Nc1ccnn1Cc1ccco1 ZINC000007778747 181494635 /nfs/dbraw/zinc/49/46/35/181494635.db2.gz UCLZCXQLRRKQJY-UHFFFAOYSA-N 0 0 314.370 2.894 10 0 DFAERN Cc1ccc(OC[C@H]2CCCCN2C(=O)OC(C)(C)C)nn1 ZINC000095090203 193422490 /nfs/dbraw/zinc/42/24/90/193422490.db2.gz MKSBNPJSHCUCRU-CYBMUJFWSA-N 0 0 307.394 2.953 10 0 DFAERN COC(=O)[C@@H]1CC2(CC2)CCN1C(=O)OCc1ccccc1 ZINC000095931835 193449758 /nfs/dbraw/zinc/44/97/58/193449758.db2.gz ORDLNQWZJBONFB-AWEZNQCLSA-N 0 0 303.358 2.741 10 0 DFAERN Fc1cccnc1N[C@@H]1CO[C@@]2(CCN(c3nccs3)C2)C1 ZINC000096219144 193587743 /nfs/dbraw/zinc/58/77/43/193587743.db2.gz MWAQUZYHSXYGCS-NHYWBVRUSA-N 0 0 320.393 2.527 10 0 DFAERN CNC(=S)NC(=O)c1ccc(OCCc2ccccc2)cc1 ZINC000008564974 181564601 /nfs/dbraw/zinc/56/46/01/181564601.db2.gz OOKDMIDBMSZPTD-UHFFFAOYSA-N 0 0 314.410 2.542 10 0 DFAERN CCOC(=O)NC[C@@H](c1ccc(OC)cc1)c1ccccn1 ZINC000009169706 181605494 /nfs/dbraw/zinc/60/54/94/181605494.db2.gz YIZIGVHVYPNQOB-HNNXBMFYSA-N 0 0 300.358 2.968 10 0 DFAERN CCCCNC(=S)NC(=O)c1ccc(OCCOCC)cc1 ZINC000010472184 181672033 /nfs/dbraw/zinc/67/20/33/181672033.db2.gz FIMWOQAXMMWMAT-UHFFFAOYSA-N 0 0 324.446 2.506 10 0 DFAERN CC(=O)Oc1c(C)s/c(=N\c2ccccc2F)n1C(C)=O ZINC000011638182 181696717 /nfs/dbraw/zinc/69/67/17/181696717.db2.gz UKYTWLBXZQRJLT-PEZBUJJGSA-N 0 0 308.334 2.815 10 0 DFAERN Cc1[nH]c(S(=O)(=O)Cc2ccncc2)nc1-c1ccccc1 ZINC000191081984 399168821 /nfs/dbraw/zinc/16/88/21/399168821.db2.gz DPAXARLKFPXJRQ-UHFFFAOYSA-N 0 0 313.382 2.754 10 0 DFAERN CCOc1ccc(C(=O)NC(=S)N2CCCCCC2)cc1 ZINC000014012442 181919775 /nfs/dbraw/zinc/91/97/75/181919775.db2.gz OYAVDLMGNCWXBP-UHFFFAOYSA-N 0 0 306.431 2.976 10 0 DFAERN Cn1nc(C(=O)NCc2ccco2)c2c1-c1ccccc1OC2 ZINC000015674115 182011823 /nfs/dbraw/zinc/01/18/23/182011823.db2.gz BVPOURHRBWCIEM-UHFFFAOYSA-N 0 0 309.325 2.503 10 0 DFAERN CCc1nc2cccnc2n1-c1ccc(C(=O)NC2CC2)cc1 ZINC000015681953 182012262 /nfs/dbraw/zinc/01/22/62/182012262.db2.gz HZUQYDMXHFKVGS-UHFFFAOYSA-N 0 0 306.369 2.875 10 0 DFAERN CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cccnc1O2 ZINC000204472600 399200639 /nfs/dbraw/zinc/20/06/39/399200639.db2.gz YRRKWYLDDRVLCE-UHFFFAOYSA-N 0 0 318.373 2.817 10 0 DFAERN CC[C@H](C(=O)Nc1ccccc1)N1c2ccccc2C(=O)C1=O ZINC000016891783 182062300 /nfs/dbraw/zinc/06/23/00/182062300.db2.gz YHEBXTPQTYZVCK-CQSZACIVSA-N 0 0 308.337 2.633 10 0 DFAERN CC[C@@H](C(=O)Nc1cccc(C)c1)N1c2ccccc2C(=O)C1=O ZINC000016896110 182062476 /nfs/dbraw/zinc/06/24/76/182062476.db2.gz FCRRKYIMQMTLCS-HNNXBMFYSA-N 0 0 322.364 2.942 10 0 DFAERN O=C1C[C@H](Nc2ccccc2Cl)C(=O)N1c1cccc(O)c1 ZINC000016901486 182063089 /nfs/dbraw/zinc/06/30/89/182063089.db2.gz NXKKEVSLXWIROX-AWEZNQCLSA-N 0 0 316.744 2.790 10 0 DFAERN COc1ccc(NS(=O)(=O)c2cccc(N)c2)cc1Cl ZINC000019232024 182110336 /nfs/dbraw/zinc/11/03/36/182110336.db2.gz OMUJDDKVVOINKT-UHFFFAOYSA-N 0 0 312.778 2.732 10 0 DFAERN O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1cccc(Br)c1 ZINC000019503521 182126769 /nfs/dbraw/zinc/12/67/69/182126769.db2.gz LDYKBHBRKUYFJF-VXGBXAGGSA-N 0 0 306.159 2.905 10 0 DFAERN C[C@H](Sc1nccn1C)C(=O)Nc1ccc(N)cc1Cl ZINC000019982078 182173255 /nfs/dbraw/zinc/17/32/55/182173255.db2.gz YMEVZFKWMDASMZ-QMMMGPOBSA-N 0 0 310.810 2.775 10 0 DFAERN Nc1ccc(Sc2nnnn2C2CC2)cc1C(F)(F)F ZINC000019989735 182174388 /nfs/dbraw/zinc/17/43/88/182174388.db2.gz VOWUNXVRKGWPDT-UHFFFAOYSA-N 0 0 301.297 2.760 10 0 DFAERN Nc1cc(NC(=O)CN2CCCCCCC2=O)ccc1Cl ZINC000019989145 182174513 /nfs/dbraw/zinc/17/45/13/182174513.db2.gz LCFMHVFFMPLHQB-UHFFFAOYSA-N 0 0 309.797 2.653 10 0 DFAERN Nc1ccccc1S(=O)(=O)Nc1cccc2c1CCCC2 ZINC000019989265 182174718 /nfs/dbraw/zinc/17/47/18/182174718.db2.gz VGCUJJCNUYTKGE-UHFFFAOYSA-N 0 0 302.399 2.948 10 0 DFAERN C[C@@H](Nc1ccc(S(N)(=O)=O)cc1)c1c(F)cccc1F ZINC000019991800 182174938 /nfs/dbraw/zinc/17/49/38/182174938.db2.gz OATKJXCWGCFIDN-SECBINFHSA-N 0 0 312.341 2.785 10 0 DFAERN C[C@H](Sc1nncs1)C(=O)Nc1ccc(Cl)c(N)c1 ZINC000020011226 182177797 /nfs/dbraw/zinc/17/77/97/182177797.db2.gz GXPGZZPJFSNZRF-LURJTMIESA-N 0 0 314.823 2.893 10 0 DFAERN Nc1ccc(Cl)cc1NC(=O)CCN1CCCCCC1=O ZINC000020009894 182177114 /nfs/dbraw/zinc/17/71/14/182177114.db2.gz UKXMJYKVQLJJQJ-UHFFFAOYSA-N 0 0 309.797 2.653 10 0 DFAERN Nc1ccccc1S(=O)(=O)Nc1ccc(F)c(Cl)c1 ZINC000020061398 182184848 /nfs/dbraw/zinc/18/48/48/182184848.db2.gz RPOMYLJQCSMSEF-UHFFFAOYSA-N 0 0 300.742 2.862 10 0 DFAERN CCNC(=O)NC(=O)[C@@H](C)Nc1cc(Cl)cc(Cl)c1 ZINC000020307884 182204975 /nfs/dbraw/zinc/20/49/75/182204975.db2.gz YFEYBZPTWGSWQF-SSDOTTSWSA-N 0 0 304.177 2.640 10 0 DFAERN CC[C@@H](CO)Nc1ccc(NC(=O)/C=C/c2ccccc2)cn1 ZINC000020382781 182213767 /nfs/dbraw/zinc/21/37/67/182213767.db2.gz TWTHTWBTHJGFGC-SHQCLWGWSA-N 0 0 311.385 2.916 10 0 DFAERN Cc1cccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)c1 ZINC000020412814 182214701 /nfs/dbraw/zinc/21/47/01/182214701.db2.gz BJWYPMSBIWROEG-UHFFFAOYSA-N 0 0 307.353 2.652 10 0 DFAERN CC[NH+](CC)CC(=O)Nc1sc2c(c1C(=O)[O-])CC[C@@H](C)C2 ZINC000020342308 182209035 /nfs/dbraw/zinc/20/90/35/182209035.db2.gz XKNKHJVLXSCCQM-SNVBAGLBSA-N 0 0 324.446 2.851 10 0 DFAERN COCCNC(=O)[C@H](C)Nc1ccc(Cl)cc1C(F)(F)F ZINC000020359696 182211060 /nfs/dbraw/zinc/21/10/60/182211060.db2.gz ISVGJPGMEDNMAJ-QMMMGPOBSA-N 0 0 324.730 2.922 10 0 DFAERN COCCNC(=O)[C@@H](C)Nc1ccc(Cl)cc1C(F)(F)F ZINC000020359694 182211114 /nfs/dbraw/zinc/21/11/14/182211114.db2.gz ISVGJPGMEDNMAJ-MRVPVSSYSA-N 0 0 324.730 2.922 10 0 DFAERN C[C@H](Nc1ccc(F)cc1Br)C(=O)NC1CC1 ZINC000020430757 182216394 /nfs/dbraw/zinc/21/63/94/182216394.db2.gz PTOGGLSPULLYBM-ZETCQYMHSA-N 0 0 301.159 2.667 10 0 DFAERN CC[C@@H](C)NC(=O)CNc1ccc(F)cc1Br ZINC000020430867 182217296 /nfs/dbraw/zinc/21/72/96/182217296.db2.gz OIAQBOHNVAJPAT-MRVPVSSYSA-N 0 0 303.175 2.915 10 0 DFAERN C[C@H](OC[C@H]1CCCCO1)C(=O)Nc1cc(Cl)ccc1N ZINC000020562068 182232799 /nfs/dbraw/zinc/23/27/99/182232799.db2.gz KDHJSSZXYRRPLL-CMPLNLGQSA-N 0 0 312.797 2.835 10 0 DFAERN Cc1cc(C(=O)N[C@H](C)Cn2cncn2)c(-c2ccccc2)o1 ZINC000020638010 182241560 /nfs/dbraw/zinc/24/15/60/182241560.db2.gz BEBLNSBIIKMIKQ-GFCCVEGCSA-N 0 0 310.357 2.665 10 0 DFAERN C[C@@H](O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1 ZINC000022001166 182303069 /nfs/dbraw/zinc/30/30/69/182303069.db2.gz XQILEIGQLCNNHX-GFCCVEGCSA-N 0 0 301.367 2.932 10 0 DFAERN Cc1cc(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)c(C)o1 ZINC000028225604 182513102 /nfs/dbraw/zinc/51/31/02/182513102.db2.gz YBOLFURQZIOLRA-UHFFFAOYSA-N 0 0 307.375 2.615 10 0 DFAERN c1ccc(-c2nnn(-c3cccc(Oc4cccnc4)c3)n2)nc1 ZINC000028384885 182522802 /nfs/dbraw/zinc/52/28/02/182522802.db2.gz SXOLJLOTQLZXOS-UHFFFAOYSA-N 0 0 316.324 2.912 10 0 DFAERN C[C@@H]1CCCC[C@H]1Nc1cc(S(N)(=O)=O)ccc1Cl ZINC000037138151 182869354 /nfs/dbraw/zinc/86/93/54/182869354.db2.gz SNMILRHLUIBANQ-BXKDBHETSA-N 0 0 302.827 2.978 10 0 DFAERN CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1c[nH]nc1C ZINC000037839959 182930856 /nfs/dbraw/zinc/93/08/56/182930856.db2.gz NJNWIIXGFDZRIJ-UHFFFAOYSA-N 0 0 319.839 2.644 10 0 DFAERN COC(=O)[C@@H](NCc1cccs1)c1ccc2c(c1)CCO2 ZINC000037966953 182944286 /nfs/dbraw/zinc/94/42/86/182944286.db2.gz TWCXMNSOEWEICX-HNNXBMFYSA-N 0 0 303.383 2.687 10 0 DFAERN NC(=O)[C@@H](NCC(F)(F)F)c1ccc(Cl)c(Cl)c1 ZINC000037971411 182945492 /nfs/dbraw/zinc/94/54/92/182945492.db2.gz PYSTZJUJWCDJDS-QMMMGPOBSA-N 0 0 301.095 2.672 10 0 DFAERN CCOC(=O)[C@](C)(NCC(F)(F)F)c1cccc(OC)c1 ZINC000037973750 182946986 /nfs/dbraw/zinc/94/69/86/182946986.db2.gz NWRSEMIUJWEFHV-CYBMUJFWSA-N 0 0 305.296 2.625 10 0 DFAERN CN(Cc1ccc(F)cc1)S(=O)(=O)c1cccnc1Cl ZINC000037980359 182950739 /nfs/dbraw/zinc/95/07/39/182950739.db2.gz YJJYGVHERNIZJE-UHFFFAOYSA-N 0 0 314.769 2.695 10 0 DFAERN CCS(=O)(=O)c1ccc(NC(=O)c2cccnc2Cl)cc1 ZINC000037979858 182950971 /nfs/dbraw/zinc/95/09/71/182950971.db2.gz DVGMGWKCDLUTAF-UHFFFAOYSA-N 0 0 324.789 2.781 10 0 DFAERN C[C@H](NS(=O)(=O)c1cc(Cl)ccc1N)c1ccco1 ZINC000037929592 182938567 /nfs/dbraw/zinc/93/85/67/182938567.db2.gz QWRJCOUTPHVDDM-QMMMGPOBSA-N 0 0 300.767 2.555 10 0 DFAERN C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccnc(Cl)c1 ZINC000038008459 182960804 /nfs/dbraw/zinc/96/08/04/182960804.db2.gz HFZANNZGUMNKRF-SNVBAGLBSA-N 0 0 308.790 2.875 10 0 DFAERN CCOC(=O)CN(CC)C(=O)c1ccc(CSC(F)F)o1 ZINC000038015707 182964051 /nfs/dbraw/zinc/96/40/51/182964051.db2.gz QRAAUZWBLSMYNQ-UHFFFAOYSA-N 0 0 321.345 2.761 10 0 DFAERN COc1cccc(NC(=O)c2cnc3ccc(OC)cc3c2O)c1 ZINC000039962775 183025419 /nfs/dbraw/zinc/02/54/19/183025419.db2.gz WKDVVASEAWDNPH-UHFFFAOYSA-N 0 0 324.336 2.798 10 0 DFAERN Cc1csc(NC(=O)Cn2ccc(=O)c3cccc(F)c32)n1 ZINC000039963477 183025997 /nfs/dbraw/zinc/02/59/97/183025997.db2.gz RAVIQKBOIXJEIL-UHFFFAOYSA-N 0 0 317.345 2.544 10 0 DFAERN CCOC(=O)C(CC(=O)c1ccc(Cl)cc1)C(=O)OCC ZINC000040176394 183044146 /nfs/dbraw/zinc/04/41/46/183044146.db2.gz DOUFAUXHTACXPG-UHFFFAOYSA-N 0 0 312.749 2.655 10 0 DFAERN CC(=O)NCCc1nc2ccccc2n1CC(=O)c1ccccc1 ZINC000040197613 183045002 /nfs/dbraw/zinc/04/50/02/183045002.db2.gz WBWJJOZKICNPOT-UHFFFAOYSA-N 0 0 321.380 2.598 10 0 DFAERN CCn1c(CCCNC(=O)c2ccccn2)nc2ccccc21 ZINC000040184415 183045021 /nfs/dbraw/zinc/04/50/21/183045021.db2.gz HCQZXCUZSAFFKT-UHFFFAOYSA-N 0 0 308.385 2.814 10 0 DFAERN COc1cccc(C(=O)NCCc2nc3ccccc3n2C)c1 ZINC000040201485 183045530 /nfs/dbraw/zinc/04/55/30/183045530.db2.gz FSSBKWHSWDBPJY-UHFFFAOYSA-N 0 0 309.369 2.554 10 0 DFAERN CCC(=O)NCc1nc2ccccc2n1CC(=O)c1ccccc1 ZINC000040274630 183050413 /nfs/dbraw/zinc/05/04/13/183050413.db2.gz DCGZQJPQXDSQIH-UHFFFAOYSA-N 0 0 321.380 2.945 10 0 DFAERN C[C@H]1CN(C(=O)c2cc(N)c(Cl)c(Cl)c2)C[C@H](C)O1 ZINC000040292419 183052036 /nfs/dbraw/zinc/05/20/36/183052036.db2.gz HTNXQQMSWWRTNJ-YUMQZZPRSA-N 0 0 303.189 2.825 10 0 DFAERN COCc1nc2ccccc2n1CC(=O)Nc1ccccc1F ZINC000040296004 183052788 /nfs/dbraw/zinc/05/27/88/183052788.db2.gz FUXVRNKLSWJYQL-UHFFFAOYSA-N 0 0 313.332 2.961 10 0 DFAERN CCCc1nc2ccccc2n1CC(=O)NCCCOCC ZINC000040295718 183052839 /nfs/dbraw/zinc/05/28/39/183052839.db2.gz FZFUXHZQUBPBTG-UHFFFAOYSA-N 0 0 303.406 2.532 10 0 DFAERN COCc1nc2ccccc2n1CC(=O)Nc1cccc(F)c1 ZINC000040296016 183052851 /nfs/dbraw/zinc/05/28/51/183052851.db2.gz NGLYNGAGDUILGZ-UHFFFAOYSA-N 0 0 313.332 2.961 10 0 DFAERN CCOCCCn1c2ccc(C(F)(F)F)cc2nc1CO ZINC000040403086 183061542 /nfs/dbraw/zinc/06/15/42/183061542.db2.gz BXWUHTSIKJANAK-UHFFFAOYSA-N 0 0 302.296 2.974 10 0 DFAERN COc1ccc(CNc2ncnc(NC(C)(C)C)c2N)cc1 ZINC000040680509 183117181 /nfs/dbraw/zinc/11/71/81/183117181.db2.gz GOKBVLRPXVTTQX-UHFFFAOYSA-N 0 0 301.394 2.890 10 0 DFAERN COc1cccc(Nc2ncnc(Nc3ccccn3)c2N)c1 ZINC000040688034 183117911 /nfs/dbraw/zinc/11/79/11/183117911.db2.gz BTAZHHIGKFAKOQ-UHFFFAOYSA-N 0 0 308.345 2.950 10 0 DFAERN CC[C@@H](C)NC(=O)c1ccc(CNC(=O)CC(F)(F)F)cc1 ZINC000040541495 183097670 /nfs/dbraw/zinc/09/76/70/183097670.db2.gz WVRXKVMTWRPHEY-SNVBAGLBSA-N 0 0 316.323 2.784 10 0 DFAERN CNc1ncnc(Nc2cc(Cl)c(OC)cc2OC)c1N ZINC000040707098 183121038 /nfs/dbraw/zinc/12/10/38/183121038.db2.gz SMMUZYOGQKUYTO-UHFFFAOYSA-N 0 0 309.757 2.515 10 0 DFAERN COc1ccccc1Oc1ncnc(Nc2ccccn2)c1N ZINC000040779275 183132938 /nfs/dbraw/zinc/13/29/38/183132938.db2.gz QRYZSXWZHWFUPU-UHFFFAOYSA-N 0 0 309.329 2.998 10 0 DFAERN Nc1c(NCc2ccc(Cl)cc2)ncnc1N1CCCC1 ZINC000040724426 183124725 /nfs/dbraw/zinc/12/47/25/183124725.db2.gz CJDCKCDZSUNJSA-UHFFFAOYSA-N 0 0 303.797 2.925 10 0 DFAERN O=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)C1CC1 ZINC000040948153 183150577 /nfs/dbraw/zinc/15/05/77/183150577.db2.gz ZPLXHZWTZMZYLO-UHFFFAOYSA-N 0 0 307.305 2.803 10 0 DFAERN CCOC(=O)c1cc2ccc(OC(=O)C(C)(C)C)cc2oc1=O ZINC000040883972 183146056 /nfs/dbraw/zinc/14/60/56/183146056.db2.gz ZBQOVTGJZDLSBC-UHFFFAOYSA-N 0 0 318.325 2.921 10 0 DFAERN Cc1cc(Br)ccc1N1CCCCS1(=O)=O ZINC000041528667 183197736 /nfs/dbraw/zinc/19/77/36/183197736.db2.gz ZUGDOVUQZOXOCO-UHFFFAOYSA-N 0 0 304.209 2.688 10 0 DFAERN Cc1cccc(OCCNC(=O)C(C)(C)Br)c1 ZINC000041688535 183217982 /nfs/dbraw/zinc/21/79/82/183217982.db2.gz INWOVALVOUBWEG-UHFFFAOYSA-N 0 0 300.196 2.664 10 0 DFAERN COCC[NH2+][C@@](C)(C(=O)[O-])c1cc(F)c(Cl)cc1Cl ZINC000041735534 183218589 /nfs/dbraw/zinc/21/85/89/183218589.db2.gz YUFQFNUDCJILQV-GFCCVEGCSA-N 0 0 310.152 2.668 10 0 DFAERN CC(C)N(CCCO)c1cc(Br)ccc1CO ZINC000042511079 183278863 /nfs/dbraw/zinc/27/88/63/183278863.db2.gz FAHDLJKMAPOPDS-UHFFFAOYSA-N 0 0 302.212 2.539 10 0 DFAERN CC(C)N(CCCO)c1cc(Br)ccc1C=O ZINC000042509997 183279040 /nfs/dbraw/zinc/27/90/40/183279040.db2.gz CFIDZFPNZYDLFN-UHFFFAOYSA-N 0 0 300.196 2.859 10 0 DFAERN Nc1cc(Br)cnc1NCCOc1ccccc1 ZINC000042895330 183317251 /nfs/dbraw/zinc/31/72/51/183317251.db2.gz FWQBMTKYHOPVSW-UHFFFAOYSA-N 0 0 308.179 2.917 10 0 DFAERN CCN(CC(F)(F)F)c1nc(Cl)c(C(=O)OC)s1 ZINC000042796164 183310103 /nfs/dbraw/zinc/31/01/03/183310103.db2.gz VJTHDHDUUQDCSU-UHFFFAOYSA-N 0 0 302.705 2.972 10 0 DFAERN COC(=O)CCC(=O)c1ccc(OC)c(Br)c1 ZINC000043368614 183357461 /nfs/dbraw/zinc/35/74/61/183357461.db2.gz LPQABFKCYRPPAE-UHFFFAOYSA-N 0 0 301.136 2.594 10 0 DFAERN O=C1Cc2c(C(F)(F)F)nc(=O)[nH]c2C(=Cc2ccccc2)C1 ZINC000043464273 183364906 /nfs/dbraw/zinc/36/49/06/183364906.db2.gz NSELANRBOJXVRB-UXBLZVDNSA-N 0 0 320.270 2.845 10 0 DFAERN O=C(c1ccc(F)c(C(F)(F)F)c1)N1CCCC[C@@H]1CO ZINC000043566805 183372156 /nfs/dbraw/zinc/37/21/56/183372156.db2.gz SFKKWORICUBKRH-SNVBAGLBSA-N 0 0 305.271 2.832 10 0 DFAERN CCOC(=O)[C@H](C)Oc1ccccc1I ZINC000043638214 183376583 /nfs/dbraw/zinc/37/65/83/183376583.db2.gz BKVZDVOZVJQXME-QMMMGPOBSA-N 0 0 320.126 2.622 10 0 DFAERN O=C([O-])C[C@@H]1CCC[N@@H+]1Cc1sccc1Br ZINC000043680902 183380087 /nfs/dbraw/zinc/38/00/87/183380087.db2.gz BJXSSIBVAVAMIK-QMMMGPOBSA-N 0 0 304.209 2.950 10 0 DFAERN C[C@@H]1C[C@H](Cc2ccccc2C[C@H]2C[C@H](C)OC2=O)C(=O)O1 ZINC000105231029 194086650 /nfs/dbraw/zinc/08/66/50/194086650.db2.gz SOAJBEJMQHFQQP-NOXHYTERSA-N 0 0 302.370 2.675 10 0 DFAERN COc1cc(C=O)cc(Br)c1OC[C@H]1CCOC1 ZINC000049688589 183754388 /nfs/dbraw/zinc/75/43/88/183754388.db2.gz DXLPFQGWPJCJCC-VIFPVBQESA-N 0 0 315.163 2.686 10 0 DFAERN C[C@@H]1[C@@H](C)CCCN1C(=O)c1cc(Br)cnc1N ZINC000050705219 183800819 /nfs/dbraw/zinc/80/08/19/183800819.db2.gz HKBQSTVALIWIPO-DTWKUNHWSA-N 0 0 312.211 2.687 10 0 DFAERN O=C(c1ncoc1[C@H]1CCCO1)N1CC2(CCC2)[C@@H]1C1CC1 ZINC000330309874 296307545 /nfs/dbraw/zinc/30/75/45/296307545.db2.gz NBKIOCUYUNMFMQ-DOMZBBRYSA-N 0 0 302.374 2.931 10 0 DFAERN Cn1c2ccc([C@@H](O)c3ccc(Cl)cc3)cc2n(C)c1=O ZINC000051392792 183826029 /nfs/dbraw/zinc/82/60/29/183826029.db2.gz FDBCWTIWCFUDRD-HNNXBMFYSA-N 0 0 302.761 2.612 10 0 DFAERN C[C@H]1CCC[C@](CO)(Nc2ncc(Br)cc2N)C1 ZINC000053115330 183888762 /nfs/dbraw/zinc/88/87/62/183888762.db2.gz VDCFMVWRUVTIKA-ZANVPECISA-N 0 0 314.227 2.779 10 0 DFAERN CC[N@@H+](Cc1ccccc1Br)C[C@H](C)C(=O)[O-] ZINC000061220631 184166133 /nfs/dbraw/zinc/16/61/33/184166133.db2.gz PACBYRAMZWDMPK-JTQLQIEISA-N 0 0 300.196 2.992 10 0 DFAERN C[C@@H](NS(=O)(=O)c1ccc(F)c(N)c1)c1ccsc1 ZINC000061360453 184169086 /nfs/dbraw/zinc/16/90/86/184169086.db2.gz NJJXVVQPJZAYSE-MRVPVSSYSA-N 0 0 300.380 2.509 10 0 DFAERN C[C@H](NC(=O)c1ccc(Br)cn1)c1ccccc1N ZINC000061860110 184189987 /nfs/dbraw/zinc/18/99/87/184189987.db2.gz QFDINQYEJUZENQ-VIFPVBQESA-N 0 0 320.190 2.917 10 0 DFAERN Cc1c(N)cccc1NC(=O)c1ccc(Br)cn1 ZINC000061860086 184189992 /nfs/dbraw/zinc/18/99/92/184189992.db2.gz DRRRBBKCAVHXGA-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN COc1ccc(Br)cc1[C@H](O)[C@@H]1CCCOC1 ZINC000062238849 184224424 /nfs/dbraw/zinc/22/44/24/184224424.db2.gz CJEHPTYVLQUVGU-NOZJJQNGSA-N 0 0 301.180 2.918 10 0 DFAERN C[C@@H]1CC(=O)N(C(=O)c2ccc(Br)c(F)c2)C1 ZINC000062817987 184254403 /nfs/dbraw/zinc/25/44/03/184254403.db2.gz OBXJTJJXKNTKMW-SSDOTTSWSA-N 0 0 300.127 2.597 10 0 DFAERN CC(C)C[C@@H]([NH2+]Cc1ccc(O)c(Br)c1)C(=O)[O-] ZINC000062702783 184248278 /nfs/dbraw/zinc/24/82/78/184248278.db2.gz CFBQCHITDWWGPX-LLVKDONJSA-N 0 0 316.195 2.744 10 0 DFAERN COc1ccc2oc(C)c(C(=O)N3CCN(C4CC4)CC3)c2c1 ZINC000065466416 184349966 /nfs/dbraw/zinc/34/99/66/184349966.db2.gz NTDBPOZNMUIZGM-UHFFFAOYSA-N 0 0 314.385 2.670 10 0 DFAERN COC(=O)Cc1ccc(OC(F)F)cc1OC(F)(F)F ZINC000616577175 399486624 /nfs/dbraw/zinc/48/66/24/399486624.db2.gz WMYYYGFBFWNDKU-UHFFFAOYSA-N 0 0 300.179 2.902 10 0 DFAERN NS(=O)(=O)N1CC[C@H](c2ccc(Cl)cc2)c2ccccc21 ZINC000616588196 399486937 /nfs/dbraw/zinc/48/69/37/399486937.db2.gz KPLSKHSNHSVEAX-CYBMUJFWSA-N 0 0 322.817 2.886 10 0 DFAERN CC(=O)N1CC[C@H](S(=O)(=O)c2ccccc2)c2ccccc21 ZINC000616587061 399487063 /nfs/dbraw/zinc/48/70/63/399487063.db2.gz DNCYZDUIKYTCBV-KRWDZBQOSA-N 0 0 315.394 2.958 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCC[C@H]1c1cccc(CO)c1 ZINC000616610345 399489660 /nfs/dbraw/zinc/48/96/60/399489660.db2.gz ZDJOIRJBTGFFTC-KRWDZBQOSA-N 0 0 317.410 2.705 10 0 DFAERN CCOC(=O)N1CCOC[C@@H](c2cccc3ncccc32)C1 ZINC000616598097 399487841 /nfs/dbraw/zinc/48/78/41/399487841.db2.gz OHVBICISEBFPJU-ZDUSSCGKSA-N 0 0 300.358 2.807 10 0 DFAERN COC(=O)N1CCC[C@H](CCNC(=O)OC(C)(C)C)CC1 ZINC000616629013 399491527 /nfs/dbraw/zinc/49/15/27/399491527.db2.gz KCVMPFSAFBUEHO-GFCCVEGCSA-N 0 0 300.399 2.770 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCC[C@H](c2cnoc2)CC1 ZINC000616629826 399491795 /nfs/dbraw/zinc/49/17/95/399491795.db2.gz GYLURIRFTRVCLT-ZDUSSCGKSA-N 0 0 306.387 2.633 10 0 DFAERN CNc1cccc([C@@H]2CCN(S(=O)(=O)c3ccccc3)C2)c1 ZINC000616613725 399490157 /nfs/dbraw/zinc/49/01/57/399490157.db2.gz YCSLPDVJGOUJLB-OAHLLOKOSA-N 0 0 316.426 2.907 10 0 DFAERN CNc1ccccc1[C@@H]1CCN(S(=O)(=O)c2ccccc2)C1 ZINC000616613167 399490233 /nfs/dbraw/zinc/49/02/33/399490233.db2.gz IWBKGIVVGZMECZ-CQSZACIVSA-N 0 0 316.426 2.907 10 0 DFAERN CCOC(=O)N1CCCOC[C@@H]1c1cc2ccccc2nn1 ZINC000616648862 399494085 /nfs/dbraw/zinc/49/40/85/399494085.db2.gz WLVVXJNZGKAWFK-OAHLLOKOSA-N 0 0 301.346 2.550 10 0 DFAERN CC(C)(C)OC(=O)N1CCCOC[C@@H]1c1cccc(CO)c1 ZINC000616644788 399494242 /nfs/dbraw/zinc/49/42/42/399494242.db2.gz BUVADAYJHXEUEO-OAHLLOKOSA-N 0 0 307.390 2.877 10 0 DFAERN CCOC(=O)N1CCOCC[C@@H]1c1cccc2nnccc21 ZINC000616656000 399495072 /nfs/dbraw/zinc/49/50/72/399495072.db2.gz PJHCXWVCKNFRKZ-OAHLLOKOSA-N 0 0 301.346 2.550 10 0 DFAERN CC(C)(C)OC(=O)N1CCOCC[C@H]1c1ccccc1CCO ZINC000616661042 399495823 /nfs/dbraw/zinc/49/58/23/399495823.db2.gz VTTWQTIVFWGYJC-INIZCTEOSA-N 0 0 321.417 2.920 10 0 DFAERN CC(=O)[C@H]1CCN(S(=O)(=O)c2ccccc2)c2ccccc21 ZINC000616674341 399496845 /nfs/dbraw/zinc/49/68/45/399496845.db2.gz CGEYSHNHBOCBKV-OAHLLOKOSA-N 0 0 315.394 2.958 10 0 DFAERN CC(C)(C)OC(=O)NCCN1C[C@H](CCO)Cc2ccccc21 ZINC000616672753 399496872 /nfs/dbraw/zinc/49/68/72/399496872.db2.gz MDPHUISPWHMIRC-CQSZACIVSA-N 0 0 320.433 2.572 10 0 DFAERN CS(=O)(=O)N1CC[C@H](c2ccccc2N)c2ccccc21 ZINC000616676897 399497605 /nfs/dbraw/zinc/49/76/05/399497605.db2.gz YULKHKXOLHDSBT-GFCCVEGCSA-N 0 0 302.399 2.570 10 0 DFAERN COc1ccccc1[C@@H]1CN(S(C)(=O)=O)c2ccccc2N1 ZINC000616680017 399497883 /nfs/dbraw/zinc/49/78/83/399497883.db2.gz JHZKKOHSYQSDBP-AWEZNQCLSA-N 0 0 318.398 2.628 10 0 DFAERN CCOC(=O)c1ccc([C@@H]2c3ccccc3CCN2C(N)=O)cc1 ZINC000616681200 399498144 /nfs/dbraw/zinc/49/81/44/399498144.db2.gz VQUPJKKGTDMYQE-QGZVFWFLSA-N 0 0 324.380 2.890 10 0 DFAERN CC(C)(C)OC(=O)N1c2ccccc2NC[C@H]1c1cnno1 ZINC000616683577 399498180 /nfs/dbraw/zinc/49/81/80/399498180.db2.gz PIRRVUUUUUDSON-LBPRGKRZSA-N 0 0 302.334 2.978 10 0 DFAERN CCOC(=O)N1CCO[C@H](c2ccc3ccnnc3c2)CC1 ZINC000616684158 399498421 /nfs/dbraw/zinc/49/84/21/399498421.db2.gz FAVLALPLNKQMMO-HNNXBMFYSA-N 0 0 301.346 2.550 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@H](c2ccccc2CCO)C1 ZINC000616642961 399494542 /nfs/dbraw/zinc/49/45/42/399494542.db2.gz PDRXQQLVTHRECK-HNNXBMFYSA-N 0 0 307.390 2.530 10 0 DFAERN NC(=O)N1C[C@H](c2cccc3nnccc32)Nc2ccccc21 ZINC000616692913 399499943 /nfs/dbraw/zinc/49/99/43/399499943.db2.gz WRXPIXYMYQZBDF-OAHLLOKOSA-N 0 0 305.341 2.682 10 0 DFAERN CCOC(=O)c1cccc(NC(=O)Nc2cnn(CC)c2)c1 ZINC000194296903 256592859 /nfs/dbraw/zinc/59/28/59/256592859.db2.gz SKEVNLUNYVDHBL-UHFFFAOYSA-N 0 0 302.334 2.724 10 0 DFAERN CCO[C@H]1CC[N@H+](Cc2ccc(F)cc2)[C@@H]1Cc1cnn(C)c1 ZINC000503719141 257208479 /nfs/dbraw/zinc/20/84/79/257208479.db2.gz ZFVSPCWWIOQHOI-MSOLQXFVSA-N 0 0 317.408 2.781 10 0 DFAERN O=C1c2ncccc2[C@@](O)(c2ccccc2)N1Cc1ccccc1 ZINC000196170614 296441385 /nfs/dbraw/zinc/44/13/85/296441385.db2.gz BSLWKYATOJNYTD-FQEVSTJZSA-N 0 0 316.360 2.931 10 0 DFAERN Cc1nc2c(nnn2Cc2ccccc2)c(N2CCCCC2)n1 ZINC000004966668 134466963 /nfs/dbraw/zinc/46/69/63/134466963.db2.gz JFLVAHVBYASDOW-UHFFFAOYSA-N 0 0 308.389 2.568 10 0 DFAERN Cc1ccccc1N1CCN(C(=O)c2cccs2)[C@@H](C)C1=O ZINC000037288356 134699383 /nfs/dbraw/zinc/69/93/83/134699383.db2.gz CZKJLIVVSSSFNL-ZDUSSCGKSA-N 0 0 314.410 2.934 10 0 DFAERN Nc1ccc(CC(=O)Nc2cccc(Br)c2)nc1 ZINC000229599005 146010513 /nfs/dbraw/zinc/01/05/13/146010513.db2.gz ZQZZTJQWVVOGSU-UHFFFAOYSA-N 0 0 306.163 2.608 10 0 DFAERN Cc1cccc(CNC(=O)CN2CCCc3c(N)cccc32)c1 ZINC000261767820 146272879 /nfs/dbraw/zinc/27/28/79/146272879.db2.gz MCYNXABUKCXRQL-UHFFFAOYSA-N 0 0 309.413 2.646 10 0 DFAERN CC(=O)c1ccc(CC(=O)N2CCCc3c(N)cccc32)cc1 ZINC000261912189 146300338 /nfs/dbraw/zinc/30/03/38/146300338.db2.gz YOQOPSUVFOAJIP-UHFFFAOYSA-N 0 0 308.381 2.993 10 0 DFAERN C[C@@H]1C[C@H](C)CN(C(=O)CN2CCCc3c(N)cccc32)C1 ZINC000261919563 146301349 /nfs/dbraw/zinc/30/13/49/146301349.db2.gz HSDQCQUTMOWVPT-OKILXGFUSA-N 0 0 301.434 2.526 10 0 DFAERN Cc1ccc(S(=O)(=O)N2CCCc3ccc(O)cc32)cc1 ZINC000049912352 292174987 /nfs/dbraw/zinc/17/49/87/292174987.db2.gz OOZIMCHFINASKU-UHFFFAOYSA-N 0 0 303.383 2.842 10 0 DFAERN CNC(=O)[C@@H]1CN(C(=O)c2cccs2)CC12CCCCC2 ZINC000065266301 425902663 /nfs/dbraw/zinc/90/26/63/425902663.db2.gz GBPVGAYBSHOAMN-LBPRGKRZSA-N 0 0 306.431 2.517 10 0 DFAERN COc1ccc([C@H](C)Cn2cc[nH]c2=O)cc1OCC1CC1 ZINC000000024222 425529487 /nfs/dbraw/zinc/52/94/87/425529487.db2.gz ACBYRQONKZKIIY-GFCCVEGCSA-N 0 0 302.374 2.778 10 0 in-man DFAERN O=C1CCCCN1c1ccccc1I ZINC000002524402 425594655 /nfs/dbraw/zinc/59/46/55/425594655.db2.gz ITKCLIUNHVRYOZ-UHFFFAOYSA-N 0 0 301.127 2.808 10 0 DFAERN O=C1C(=Cc2cccc(O)c2)NC(=S)N1Cc1ccco1 ZINC000002790915 425603517 /nfs/dbraw/zinc/60/35/17/425603517.db2.gz UTMAKGQXJYVUQN-MDWZMJQESA-N 0 0 300.339 2.654 10 0 DFAERN CCc1ccc(-n2cnc3cc(C(=O)NCCOC)ccc32)cc1 ZINC000003025496 425608111 /nfs/dbraw/zinc/60/81/11/425608111.db2.gz OECBUHZBCFGTLW-UHFFFAOYSA-N 0 0 323.396 2.964 10 0 DFAERN O=C([O-])[C@@H]1Cc2ccc(Cl)cc2CN1Cc1cccnc1 ZINC000008699752 425672213 /nfs/dbraw/zinc/67/22/13/425672213.db2.gz UYZFQOSNUUZIGF-HNNXBMFYSA-N 0 0 302.761 2.747 10 0 DFAERN CCN1CCSc2ccc(C(=O)NCc3cccnc3)cc21 ZINC000006802539 425629242 /nfs/dbraw/zinc/62/92/42/425629242.db2.gz FHNVAJHAIZNEIY-UHFFFAOYSA-N 0 0 313.426 2.944 10 0 DFAERN Cc1ccc(S(=O)(=O)N2CCCc3ccc(N)cc32)s1 ZINC000011847718 425714508 /nfs/dbraw/zinc/71/45/08/425714508.db2.gz LRJJNCJZILASQB-UHFFFAOYSA-N 0 0 308.428 2.780 10 0 DFAERN CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(F)cc1 ZINC000012020713 425716902 /nfs/dbraw/zinc/71/69/02/425716902.db2.gz LCFLWOIVEIDNFK-UHFFFAOYSA-N 0 0 310.328 2.939 10 0 DFAERN COc1ccc(C)cc1NC(=O)CNC(=O)c1ccc(C)cc1 ZINC000015614912 425783357 /nfs/dbraw/zinc/78/33/57/425783357.db2.gz TYPWCVCHMXTSEN-UHFFFAOYSA-N 0 0 312.369 2.681 10 0 DFAERN Nc1ncc(Cc2cccc(OCc3ccccc3)c2)c(N)n1 ZINC000013532872 425754557 /nfs/dbraw/zinc/75/45/57/425754557.db2.gz PUMGLGGVAIIWCB-UHFFFAOYSA-N 0 0 306.369 2.811 10 0 DFAERN COc1cc([C@@H](O)/C=C/c2ccncc2)cc(OC)c1OC ZINC000013602107 425756515 /nfs/dbraw/zinc/75/65/15/425756515.db2.gz SJGLLFHTIRAEEY-NNTXTVRGSA-N 0 0 301.342 2.854 10 0 DFAERN COC(=O)c1sccc1NC(=O)c1ccc2n[nH]cc2c1 ZINC000036816699 425846694 /nfs/dbraw/zinc/84/66/94/425846694.db2.gz NVLDGIFWUVPBKV-UHFFFAOYSA-N 0 0 301.327 2.663 10 0 DFAERN CC(C)(C)OC(=O)N1CCOc2cncc(Br)c21 ZINC000039961379 425851057 /nfs/dbraw/zinc/85/10/57/425851057.db2.gz YWLHNLVGCLSQOE-UHFFFAOYSA-N 0 0 315.167 2.978 10 0 DFAERN Cc1nc(C(C)C)oc1CSc1nnnn1C[C@@H]1CCCO1 ZINC000333020845 268369769 /nfs/dbraw/zinc/36/97/69/268369769.db2.gz DWHLFNKEWNPQEI-NSHDSACASA-N 0 0 323.422 2.564 10 0 DFAERN Cc1cc(F)cc(C)c1S(=O)(=O)N[C@H]1C[C@H](C)n2ccnc21 ZINC000333104003 268374891 /nfs/dbraw/zinc/37/48/91/268374891.db2.gz QMQYMNYATDFMKO-AAEUAGOBSA-N 0 0 323.393 2.623 10 0 DFAERN O=C(c1ccc2c(n1)CCCC2)N1CCC[C@@H](n2cccn2)C1 ZINC000333122716 268375987 /nfs/dbraw/zinc/37/59/87/268375987.db2.gz VFNDZWKXZQHTCQ-OAHLLOKOSA-N 0 0 310.401 2.634 10 0 DFAERN CCO[C@H]1C[C@H](N(C)C(=O)c2ccnc3[nH]c(C)nc32)C1(C)C ZINC000333190121 268381305 /nfs/dbraw/zinc/38/13/05/268381305.db2.gz VOTBNBBGKDOHPQ-STQMWFEESA-N 0 0 316.405 2.542 10 0 DFAERN Cc1nc2c(nccc2C(=O)N[C@@H]2CCO[C@H](CC(C)C)C2)[nH]1 ZINC000333221944 268383887 /nfs/dbraw/zinc/38/38/87/268383887.db2.gz DYCWNZNKHBYXPH-CHWSQXEVSA-N 0 0 316.405 2.590 10 0 DFAERN COC1(c2noc([C@H]3CCCN3C3CCOCC3)n2)CCCC1 ZINC000333239588 268385017 /nfs/dbraw/zinc/38/50/17/268385017.db2.gz WEOVRZMKOYYGGG-CQSZACIVSA-N 0 0 321.421 2.801 10 0 DFAERN CC(C)c1nn(C)cc1NC(=O)N1C[C@]2(CCCO2)[C@@H]1C(C)C ZINC000333239828 268385165 /nfs/dbraw/zinc/38/51/65/268385165.db2.gz ZOMJRZZATCWVSH-DOTOQJQBSA-N 0 0 320.437 2.965 10 0 DFAERN CCn1cc(C2CCN(C(=O)N[C@H]3CC[C@@H](C)C3)CC2)cn1 ZINC000333354013 268393125 /nfs/dbraw/zinc/39/31/25/268393125.db2.gz SDSPXAMYFSSSGF-CJNGLKHVSA-N 0 0 304.438 2.981 10 0 DFAERN CCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)N[C@H]1CC[C@@H](C)C1 ZINC000333356510 268393607 /nfs/dbraw/zinc/39/36/07/268393607.db2.gz SPHJQBMHWBYJLE-QPSCCSFWSA-N 0 0 320.437 2.611 10 0 DFAERN Cc1noc(C2CCN(c3ccc4c(n3)CCCC4=O)CC2)n1 ZINC000333611949 268407201 /nfs/dbraw/zinc/40/72/01/268407201.db2.gz WUWGPTNPUTYCSQ-UHFFFAOYSA-N 0 0 312.373 2.676 10 0 DFAERN O=C1C[C@H]2C[C@@H]1[C@H](c1nc([C@H]3OCCc4ccccc43)no1)C2 ZINC000333679446 268410999 /nfs/dbraw/zinc/41/09/99/268410999.db2.gz OOMKXGGCZFMKAY-YDEYXMKJSA-N 0 0 310.353 2.814 10 0 DFAERN CC[C@H]1CCCN(c2nnc([C@@H]3COCCO3)n2C(C)C)CC1 ZINC000333681404 268411449 /nfs/dbraw/zinc/41/14/49/268411449.db2.gz LJCRBZSSJFSYGW-GJZGRUSLSA-N 0 0 322.453 2.963 10 0 DFAERN C[C@@H]1CCCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1 ZINC000071319201 425986259 /nfs/dbraw/zinc/98/62/59/425986259.db2.gz XWODEDHTMYVLNJ-SNVBAGLBSA-N 0 0 323.404 2.563 10 0 DFAERN CCc1noc(C)c1CNC(=O)N1C[C@@]2(CCCO2)[C@H]1C(C)C ZINC000334084393 268427618 /nfs/dbraw/zinc/42/76/18/268427618.db2.gz LJGHUKBELGWOEW-WBVHZDCISA-N 0 0 321.421 2.644 10 0 DFAERN O=CN1CCN(C(=O)Nc2ccc(-c3ccccc3)cc2)CC1 ZINC000164535068 426114132 /nfs/dbraw/zinc/11/41/32/426114132.db2.gz NANMZBZEKMTVOF-UHFFFAOYSA-N 0 0 309.369 2.660 10 0 DFAERN CC(=O)Oc1cccc2ccc(I)nc21 ZINC000169125165 426136541 /nfs/dbraw/zinc/13/65/41/426136541.db2.gz QGUOHPDLNSTSHF-UHFFFAOYSA-N 0 0 313.094 2.765 10 0 DFAERN CN(Cc1cncs1)C[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000095075363 426362895 /nfs/dbraw/zinc/36/28/95/426362895.db2.gz LKRPIAZKRSOFRM-GFCCVEGCSA-N 0 0 311.451 2.974 10 0 DFAERN CN(C[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ncccc1O ZINC000095075292 426363002 /nfs/dbraw/zinc/36/30/02/426363002.db2.gz HCMSMBWIUHNTJP-LBPRGKRZSA-N 0 0 307.394 2.623 10 0 DFAERN CN(CC(=O)c1ccc[nH]1)C[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000095075332 426363154 /nfs/dbraw/zinc/36/31/54/426363154.db2.gz SFQLNUTZBBXHJC-ZDUSSCGKSA-N 0 0 321.421 2.529 10 0 DFAERN COc1ccc(Cn2c3ccccc3nc2N2CC[C@H](O)C2)cc1 ZINC000095076352 426363319 /nfs/dbraw/zinc/36/33/19/426363319.db2.gz NRRQILMDIBNJRQ-HNNXBMFYSA-N 0 0 323.396 2.664 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H](Nc2nc3cccnc3[nH]2)C1 ZINC000095084472 426364023 /nfs/dbraw/zinc/36/40/23/426364023.db2.gz FXOVLUCNGWDUQN-NSHDSACASA-N 0 0 317.393 2.769 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1C[S@](=O)c1ccncc1 ZINC000095086063 426364396 /nfs/dbraw/zinc/36/43/96/426364396.db2.gz RBXVSESKOQXPQG-XUSGNXJCSA-N 0 0 310.419 2.589 10 0 DFAERN CC(C)(C)OC(=O)N[C@@H]1CCCN(c2nccc(Cl)n2)C1 ZINC000095087081 426364417 /nfs/dbraw/zinc/36/44/17/426364417.db2.gz HPUZBJITWSEBFZ-SNVBAGLBSA-N 0 0 312.801 2.624 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1COc1cc(Cl)ncn1 ZINC000095085868 426364871 /nfs/dbraw/zinc/36/48/71/426364871.db2.gz AIKGOGUNFSRNFR-JTQLQIEISA-N 0 0 313.785 2.908 10 0 DFAERN CCN1Cc2nn(-c3ccc(Br)cc3)c(N)c2C1 ZINC000095091284 426365760 /nfs/dbraw/zinc/36/57/60/426365760.db2.gz DTCOLVVORDKLNC-UHFFFAOYSA-N 0 0 307.195 2.553 10 0 DFAERN Cc1nccnc1N1CCCC[C@@H]1CNC(=O)OC(C)(C)C ZINC000095090575 426365918 /nfs/dbraw/zinc/36/59/18/426365918.db2.gz GTPLWFUSNBFPMW-CYBMUJFWSA-N 0 0 306.410 2.669 10 0 DFAERN COc1ccnc2c1cc(C)n2S(=O)(=O)c1ccccc1 ZINC000095936980 426374714 /nfs/dbraw/zinc/37/47/14/426374714.db2.gz SJNWNXRGDDMFJK-UHFFFAOYSA-N 0 0 302.355 2.590 10 0 DFAERN CCOC(=O)c1cc(OC(C)=O)c2cc(OC)cc(OC)c2c1 ZINC000095937548 426375551 /nfs/dbraw/zinc/37/55/51/426375551.db2.gz YHQUAFBOTWPYTR-UHFFFAOYSA-N 0 0 318.325 2.959 10 0 DFAERN O=C1CO[C@@H]([C@H](Oc2ccc(Cl)cc2)c2ccccc2)CN1 ZINC000098180896 426480652 /nfs/dbraw/zinc/48/06/52/426480652.db2.gz KERCMRPWXBSJCZ-NVXWUHKLSA-N 0 0 317.772 2.975 10 0 DFAERN O=c1c2cccc(Br)c2ncn1CC(F)(F)F ZINC000224369715 426592945 /nfs/dbraw/zinc/59/29/45/426592945.db2.gz LZBNLSPDJMVUQP-UHFFFAOYSA-N 0 0 307.069 2.721 10 0 DFAERN Ic1cccc(O[C@H]2CCCOC2)c1 ZINC000224859683 426594657 /nfs/dbraw/zinc/59/46/57/426594657.db2.gz BHIAWYQGWPIZSU-NSHDSACASA-N 0 0 304.127 2.849 10 0 DFAERN COc1cc(I)c(C(C)=O)c(OC)c1 ZINC000224907696 426595594 /nfs/dbraw/zinc/59/55/94/426595594.db2.gz NJONOXSNVZVBBV-UHFFFAOYSA-N 0 0 306.099 2.511 10 0 DFAERN O=C(c1ccc(Cl)cc1)[C@]1(O)CC(=O)Nc2ccccc21 ZINC000226820155 426622030 /nfs/dbraw/zinc/62/20/30/426622030.db2.gz UJKRIXBJDJKBRV-INIZCTEOSA-N 0 0 301.729 2.753 10 0 DFAERN C[C@@H]1CN(C(=O)c2cc(N)c(Cl)cc2Cl)C[C@H](C)O1 ZINC000226300986 426618242 /nfs/dbraw/zinc/61/82/42/426618242.db2.gz RLECMLGFTSMHLM-OCAPTIKFSA-N 0 0 303.189 2.825 10 0 DFAERN C[C@H]1CN(C(=O)c2ccc(-c3ccc(N)cc3)o2)C[C@H](C)O1 ZINC000226301569 426618461 /nfs/dbraw/zinc/61/84/61/426618461.db2.gz OHDUQQHKKHPVHK-RYUDHWBXSA-N 0 0 300.358 2.778 10 0 DFAERN COc1cc(C(N)=O)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000226365600 426620202 /nfs/dbraw/zinc/62/02/02/426620202.db2.gz JQLABHYBQYTGKJ-UHFFFAOYSA-N 0 0 305.717 2.667 10 0 DFAERN Cc1cc(N)ccc1[C@@H]1CN=C2c3ccccc3NC(=O)N2C1 ZINC000216181103 426556500 /nfs/dbraw/zinc/55/65/00/426556500.db2.gz NYXYHDSMGWFENK-GFCCVEGCSA-N 0 0 306.369 2.969 10 0 DFAERN COC1CCC(NC(=O)N2C[C@@]3(CCCO3)[C@@H]2C(C)C)CC1 ZINC000333623044 271381022 /nfs/dbraw/zinc/38/10/22/271381022.db2.gz PWRPGZWLCGDTBH-NDTCATRNSA-N 0 0 310.438 2.543 10 0 DFAERN Cn1nc(-c2nc(COC3CCCC3)no2)c2c1CCCC2 ZINC000333835791 271392900 /nfs/dbraw/zinc/39/29/00/271392900.db2.gz MGCVMARSXBXFQZ-UHFFFAOYSA-N 0 0 302.378 2.808 10 0 DFAERN CC(C)[C@@H]1N(C(=O)NCc2cnc(C3CC3)o2)C[C@]12CCCO2 ZINC000333878364 271399522 /nfs/dbraw/zinc/39/95/22/271399522.db2.gz QYBAEWUPNCAMIY-WMLDXEAASA-N 0 0 319.405 2.651 10 0 DFAERN CCC[C@H]1c2nccn2CCCN1C(=O)Cc1c(C)noc1C ZINC000253410242 427206628 /nfs/dbraw/zinc/20/66/28/427206628.db2.gz NBDIJBDWVCSMFG-HNNXBMFYSA-N 0 0 316.405 2.804 10 0 DFAERN CCOc1cc(I)c(C#N)c(OC)c1 ZINC000575645013 430087725 /nfs/dbraw/zinc/08/77/25/430087725.db2.gz KKLHNYJYGKMLLE-UHFFFAOYSA-N 0 0 303.099 2.570 10 0 DFAERN OCc1c(F)ccc(OC(F)F)c1I ZINC000575659861 430088298 /nfs/dbraw/zinc/08/82/98/430088298.db2.gz SIQHPTCBMQLROJ-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN O=Cc1c(F)cc(OC(F)F)cc1I ZINC000575659336 430088889 /nfs/dbraw/zinc/08/88/89/430088889.db2.gz MWHTUVNNQWMHML-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN Oc1ccc(OC(F)F)c(I)c1F ZINC000575660710 430089286 /nfs/dbraw/zinc/08/92/86/430089286.db2.gz YQMBFNKKCMTOEB-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN OCc1c(I)cc(F)cc1OC(F)F ZINC000575658186 430089349 /nfs/dbraw/zinc/08/93/49/430089349.db2.gz CNDGOCUUTUVPMR-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN NC(=O)c1cc(OC(F)F)cc(Cl)c1Br ZINC000575678110 430091121 /nfs/dbraw/zinc/09/11/21/430091121.db2.gz SCHLNWLPEPXISB-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN CCOc1cc(CC)c(CO)cc1I ZINC000575694431 430092252 /nfs/dbraw/zinc/09/22/52/430092252.db2.gz FHTOUGZZYNCDKH-UHFFFAOYSA-N 0 0 306.143 2.745 10 0 DFAERN CCOc1cc(CO)cc(CC)c1I ZINC000575694362 430092541 /nfs/dbraw/zinc/09/25/41/430092541.db2.gz DJOGDVBPIUZAGH-UHFFFAOYSA-N 0 0 306.143 2.745 10 0 DFAERN CCOC(=O)c1cc(Br)c(O)c(OC(F)F)c1 ZINC000575699052 430094267 /nfs/dbraw/zinc/09/42/67/430094267.db2.gz BADSYEMBJLSQAZ-UHFFFAOYSA-N 0 0 311.078 2.933 10 0 DFAERN CCOC(=O)c1cc(O)cc(OC(F)F)c1Br ZINC000575700785 430096057 /nfs/dbraw/zinc/09/60/57/430096057.db2.gz WYOMJKKAKICSEW-UHFFFAOYSA-N 0 0 311.078 2.933 10 0 DFAERN COC(=O)Cc1cc(Cl)c(C)cc1I ZINC000575713571 430097267 /nfs/dbraw/zinc/09/72/67/430097267.db2.gz YDTHYCHEUVUBPA-UHFFFAOYSA-N 0 0 324.545 2.969 10 0 DFAERN COC(=O)c1c(F)cc(Cl)cc1I ZINC000575712545 430097308 /nfs/dbraw/zinc/09/73/08/430097308.db2.gz JNDAUEKVTNUJTP-UHFFFAOYSA-N 0 0 314.481 2.870 10 0 DFAERN Nc1cc(I)cc(O)c1C(F)(F)F ZINC000575729209 430098044 /nfs/dbraw/zinc/09/80/44/430098044.db2.gz XDACVNVGNLXWFP-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN COC(=O)c1c(OC(F)(F)F)ccc(N)c1OC(F)(F)F ZINC000575730806 430098202 /nfs/dbraw/zinc/09/82/02/430098202.db2.gz SPWRIIROHRUANP-UHFFFAOYSA-N 0 0 319.157 2.853 10 0 DFAERN Nc1cc(O)c(I)c(C(F)(F)F)c1 ZINC000575727927 430098536 /nfs/dbraw/zinc/09/85/36/430098536.db2.gz LGKYPKUFDNBSBA-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN Nc1cc(O)c(C(F)(F)F)cc1I ZINC000575727878 430098633 /nfs/dbraw/zinc/09/86/33/430098633.db2.gz IGOVYHFQSQZCMD-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN O=C(c1ccsc1)N1CC[C@H](Cc2noc(C3CC3)n2)C1 ZINC000575200981 430057191 /nfs/dbraw/zinc/05/71/91/430057191.db2.gz QQSLEZVODXVOHR-SNVBAGLBSA-N 0 0 303.387 2.713 10 0 DFAERN CCOC(=O)c1cnc(OC(F)(F)F)c(Br)c1 ZINC000575373770 430079862 /nfs/dbraw/zinc/07/98/62/430079862.db2.gz YWCCNOUOVVBZFD-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN COC(=O)c1cc(OC(F)(F)F)c(N)cc1Br ZINC000575380663 430080277 /nfs/dbraw/zinc/08/02/77/430080277.db2.gz DKMLQZTZMIQFPJ-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN COC(=O)Cc1c(OC(F)(F)F)ccc(N)c1C(F)(F)F ZINC000575637792 430086928 /nfs/dbraw/zinc/08/69/28/430086928.db2.gz KVNRZJAJBRQTEH-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN CCOc1ccc(I)c(C#N)c1OCC ZINC000575648521 430087079 /nfs/dbraw/zinc/08/70/79/430087079.db2.gz FFSJWJRJAKHYLX-UHFFFAOYSA-N 0 0 317.126 2.960 10 0 DFAERN COc1c2ccoc2c(OC)c2c1[C@@H](O)C[C@@H](C(F)F)O2 ZINC000043465003 277365793 /nfs/dbraw/zinc/36/57/93/277365793.db2.gz LIWZXHAOBJUATL-YUMQZZPRSA-N 0 0 300.257 2.900 10 0 DFAERN CC(C)[C@H]1N(C(=O)c2cc(=O)[nH]c(C3CC3)c2)C[C@]12CCCO2 ZINC000329334628 277971975 /nfs/dbraw/zinc/97/19/75/277971975.db2.gz OCZUBYXEPGPDQJ-SJLPKXTDSA-N 0 0 316.401 2.694 10 0 DFAERN Cc1cc(Br)cc2c1NC(=O)C21O[C@H](C)[C@@H](C)O1 ZINC000026464189 278626861 /nfs/dbraw/zinc/62/68/61/278626861.db2.gz XVBRTIVTCNXOGH-HTQZYQBOSA-N 0 0 312.163 2.686 10 0 DFAERN Cc1nnc(NC(=O)c2sc3nc(C)ccc3c2N)s1 ZINC000004140801 279229678 /nfs/dbraw/zinc/22/96/78/279229678.db2.gz FKFVWCSMEVSQQO-UHFFFAOYSA-N 0 0 305.388 2.599 10 0 DFAERN CC(C)Cn1cc(C[N@@H+]2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)[O-])cn1 ZINC000263494075 279258043 /nfs/dbraw/zinc/25/80/43/279258043.db2.gz JEBMSHWNTUSYCA-XHSDSOJGSA-N 0 0 305.422 2.757 10 0 DFAERN Cc1nc(F)cc(I)c1Br ZINC000008698083 293284958 /nfs/dbraw/zinc/28/49/58/293284958.db2.gz UPYIASKXXIPZSF-UHFFFAOYSA-N 0 0 315.911 2.896 10 0 DFAERN Cc1nnc([C@@H]2CCCCN2C(=O)CO[C@H]2CCCC[C@@H]2C)[nH]1 ZINC000328736469 293361354 /nfs/dbraw/zinc/36/13/54/293361354.db2.gz LECXLGDCEZCXDF-QEJZJMRPSA-N 0 0 320.437 2.762 10 0 DFAERN O=C1C[C@@H]2CC(=O)NC[C@@H]2N1C(c1ccccc1)c1ccccc1 ZINC000584619745 337370794 /nfs/dbraw/zinc/37/07/94/337370794.db2.gz AXTNQKDOGKZYPV-IRXDYDNUSA-N 0 0 320.392 2.513 10 0 DFAERN CCCCCN1c2ccc(NS(C)(=O)=O)cc2CC1=S ZINC000584605350 337371464 /nfs/dbraw/zinc/37/14/64/337371464.db2.gz KXSNGLFWHSKNPI-UHFFFAOYSA-N 0 0 312.460 2.938 10 0 DFAERN COC(=O)C[C@H]1CC(=O)c2cc(Br)cc(F)c21 ZINC000584618807 337373165 /nfs/dbraw/zinc/37/31/65/337373165.db2.gz VGCIEGCFELMVRO-ZCFIWIBFSA-N 0 0 301.111 2.821 10 0 DFAERN CCOC(=O)[C@@H](Cc1ccc(Cl)nc1)C(=O)C(F)(F)F ZINC000584633990 337377591 /nfs/dbraw/zinc/37/75/91/337377591.db2.gz VUKKBIMMGMIURO-QMMMGPOBSA-N 0 0 309.671 2.588 10 0 DFAERN COc1ccc(COc2ncccc2N2CCC(=O)CC2)cc1 ZINC000584636739 337379450 /nfs/dbraw/zinc/37/94/50/337379450.db2.gz QZPDMDDDDDTQQC-UHFFFAOYSA-N 0 0 312.369 2.839 10 0 DFAERN COC(=O)c1ccc(C(F)(F)F)c(=O)n1Cc1ccccc1 ZINC000584645452 337380308 /nfs/dbraw/zinc/38/03/08/337380308.db2.gz NKWSBSOLENUFJR-UHFFFAOYSA-N 0 0 311.259 2.702 10 0 DFAERN O=C1CS[C@@H](c2ccc(F)cc2)N1c1[nH]nc2ncccc21 ZINC000584653304 337381240 /nfs/dbraw/zinc/38/12/40/337381240.db2.gz XYPPRULCNHFHDD-HNNXBMFYSA-N 0 0 314.345 2.876 10 0 DFAERN COC(=O)N[C@@H]1CN(c2c(Cl)cccc2C=O)CC[C@H]1C ZINC000584653428 337381260 /nfs/dbraw/zinc/38/12/60/337381260.db2.gz KDCUMFPVKRDKEZ-ZWNOBZJWSA-N 0 0 310.781 2.723 10 0 DFAERN COc1ccc(C[C@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2O)cc1 ZINC000229631475 340528153 /nfs/dbraw/zinc/52/81/53/340528153.db2.gz WMLRVFWCEIPDCZ-GOEBONIOSA-N 0 0 321.417 2.856 10 0 DFAERN O=C(C[C@@H]1CCCCNC1=O)N1CCC[C@H](c2nccs2)C1 ZINC000328771050 534686465 /nfs/dbraw/zinc/68/64/65/534686465.db2.gz JGWPRLSKSMJBBJ-STQMWFEESA-N 0 0 321.446 2.996 10 0 DFAERN CC(C)[C@H]1C(=O)NCCN1C(=O)COc1ccsc1Cl ZINC000328871377 527758340 /nfs/dbraw/zinc/75/83/40/527758340.db2.gz DLNVDFBLZWVTDY-NSHDSACASA-N 0 0 316.810 2.604 10 0 DFAERN CC[C@H](c1ccncc1)N(C)C(=O)C[C@H](C)N1CCCCC1=O ZINC000328677586 529185210 /nfs/dbraw/zinc/18/52/10/529185210.db2.gz ARNJWTBPIIXJOZ-GOEBONIOSA-N 0 0 317.433 2.782 10 0 DFAERN CCCS(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)C(C)C ZINC000005329044 535302422 /nfs/dbraw/zinc/30/24/22/535302422.db2.gz QLOGQXDWSUOACM-UHFFFAOYSA-N 0 0 324.446 2.774 10 0 DFAERN COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(OC)c1)CC2=O ZINC000001561070 560182264 /nfs/dbraw/zinc/18/22/64/560182264.db2.gz QZJVBGCZOLNWHW-CQSZACIVSA-N 0 0 316.309 2.822 10 0 biogenic,in-vitro DFAERN CC(C)[C@@H]([NH2+]C1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1)C(=O)[O-] ZINC000390109469 598197317 /nfs/dbraw/zinc/19/73/17/598197317.db2.gz BTOBADLMSCNGCH-HQSKLWIPSA-N 0 0 316.445 2.881 10 0 DFAERN O=C([O-])c1sc2ccccc2c1C[NH+]1CCC(CO)CC1 ZINC000037337367 599936778 /nfs/dbraw/zinc/93/67/78/599936778.db2.gz WWGZIGGAEQPXDV-UHFFFAOYSA-N 0 0 305.399 2.804 10 0 DFAERN Cc1ccc(NC(=O)C[N@@H+](CCC(=O)[O-])C(C)C)c(Cl)c1 ZINC000037596185 600394667 /nfs/dbraw/zinc/39/46/67/600394667.db2.gz UHCOFSOGGSJDIB-UHFFFAOYSA-N 0 0 312.797 2.772 10 0 DFAERN C[C@@H](C[NH2+][C@H](C(=O)[O-])c1ccccc1)N(C)Cc1ccccc1 ZINC000390588057 600436195 /nfs/dbraw/zinc/43/61/95/600436195.db2.gz YQNWJXISJAMJDN-YJBOKZPZSA-N 0 0 312.413 2.922 10 0 DFAERN O=C([O-])[C@H]([NH2+]C[C@@H]1CCCO1)c1cc(Cl)cc(Cl)c1 ZINC000037956928 601970427 /nfs/dbraw/zinc/97/04/27/601970427.db2.gz XGZGRNOSPMIJCG-NWDGAFQWSA-N 0 0 304.173 2.888 10 0 DFAERN O=C([O-])[C@@H]([NH2+]C[C@H]1CCCO1)c1cc(Cl)cc(Cl)c1 ZINC000037956929 601970543 /nfs/dbraw/zinc/97/05/43/601970543.db2.gz XGZGRNOSPMIJCG-NEPJUHHUSA-N 0 0 304.173 2.888 10 0 DFAERN CCCCc1nc(Cl)c(CN[C@@H](C)C(=O)NC(C)(C)C)[nH]1 ZINC000181234625 199268624 /nfs/dbraw/zinc/26/86/24/199268624.db2.gz BEMNBNYVWYBTMS-JTQLQIEISA-N 0 0 314.861 2.799 10 0 DFAERN COC(=O)c1c(SC)c(C(F)(F)C(F)(F)F)nn1C ZINC000219097171 398346484 /nfs/dbraw/zinc/34/64/84/398346484.db2.gz JCZYZALTMYOPJV-UHFFFAOYSA-N 0 0 304.240 2.583 10 0 DFAERN C[S@@](=O)Cc1cc(Cl)cc(Nc2ncnc(Cl)n2)c1 ZINC000219091643 398346671 /nfs/dbraw/zinc/34/66/71/398346671.db2.gz NKBBVMGJURQILA-LJQANCHMSA-N 0 0 317.201 2.801 10 0 DFAERN Cc1cnn([C@@H]2CCCN(C(=O)C[C@H]3CCCCC(=O)N3)C2)c1 ZINC000328652106 231287578 /nfs/dbraw/zinc/28/75/78/231287578.db2.gz JXCZLDJUQKVTTP-HUUCEWRRSA-N 0 0 318.421 2.644 10 0 DFAERN O=C(C[C@H]1CCCCC(=O)N1)N1CCOc2cccc(F)c2C1 ZINC000328664864 231297440 /nfs/dbraw/zinc/29/74/40/231297440.db2.gz BYRNDCRHBOBDBX-GFCCVEGCSA-N 0 0 320.364 2.836 10 0 DFAERN O=C(C[C@H]1CCCCC(=O)N1)N1CCC[C@]2(CCCOC2)C1 ZINC000328676397 231303348 /nfs/dbraw/zinc/30/33/48/231303348.db2.gz RQVCQCPJVGFJHF-PBHICJAKSA-N 0 0 308.422 2.695 10 0 DFAERN COc1ccsc1-c1nc(I)ns1 ZINC000230112371 398356359 /nfs/dbraw/zinc/35/63/59/398356359.db2.gz OAORPNRJJRFSDB-UHFFFAOYSA-N 0 0 324.168 2.880 10 0 DFAERN Brc1nnc(-c2ncccc2Br)o1 ZINC000231808887 398357443 /nfs/dbraw/zinc/35/74/43/398357443.db2.gz UPDOIPYHUTWGSQ-UHFFFAOYSA-N 0 0 304.929 2.657 10 0 DFAERN CCc1cc(S(N)(=O)=O)c(C(F)(F)F)cc1C(F)(F)F ZINC000514281206 398357538 /nfs/dbraw/zinc/35/75/38/398357538.db2.gz DQOVTZCFXLHTKG-UHFFFAOYSA-N 0 0 321.242 2.934 10 0 DFAERN C[C@H]1CCN(c2ncncc2I)[C@@H](C)C1 ZINC000227463584 398352198 /nfs/dbraw/zinc/35/21/98/398352198.db2.gz PGWCPMVYBRZPEF-IUCAKERBSA-N 0 0 317.174 2.706 10 0 DFAERN C[C@H](c1nc(Cc2ccc(F)cc2)no1)N1CCC(=O)[C@@H](C)C1 ZINC000328719523 231319734 /nfs/dbraw/zinc/31/97/34/231319734.db2.gz VPAYIOGFGHWSBT-NWDGAFQWSA-N 0 0 317.364 2.771 10 0 DFAERN CCOC(=O)[C@H](C#N)c1ncc(Br)cc1Cl ZINC000233691601 398358901 /nfs/dbraw/zinc/35/89/01/398358901.db2.gz PVMUACIEQDNATK-SSDOTTSWSA-N 0 0 303.543 2.668 10 0 DFAERN CCc1cc(Cl)n2nc(C)c(I)c2n1 ZINC000229932810 398355911 /nfs/dbraw/zinc/35/59/11/398355911.db2.gz VMPKRSXTPUJATG-UHFFFAOYSA-N 0 0 321.549 2.858 10 0 DFAERN COc1ccc(Br)c(CNCc2ccnc(C)n2)c1 ZINC000087787661 185231869 /nfs/dbraw/zinc/23/18/69/185231869.db2.gz NEXDCKKJSOIDHV-UHFFFAOYSA-N 0 0 322.206 2.846 10 0 DFAERN O=S1(=O)CCCN1c1cccc(Cl)c1Br ZINC000236067662 398361356 /nfs/dbraw/zinc/36/13/56/398361356.db2.gz LGBNEHJBJCJXSW-UHFFFAOYSA-N 0 0 310.600 2.642 10 0 DFAERN Cc1cc([C@H]2CCCN(C(=O)C[C@@H]3CCCCC(=O)N3)C2)[nH]n1 ZINC000328780167 231342085 /nfs/dbraw/zinc/34/20/85/231342085.db2.gz JCJMVIACYFJIBY-KBPBESRZSA-N 0 0 318.421 2.713 10 0 DFAERN C[C@@H](c1cnn(C)c1)N(C)C(=O)[C@@H]1CCC(=O)c2ccccc21 ZINC000328815155 231355866 /nfs/dbraw/zinc/35/58/66/231355866.db2.gz OBUJHCFTPZRFHT-BLLLJJGKSA-N 0 0 311.385 2.700 10 0 DFAERN O=C1CN(Cc2nc3cccnc3s2)[C@H]2CCCC[C@H]2N1 ZINC000328848598 231366445 /nfs/dbraw/zinc/36/64/45/231366445.db2.gz AZXIZVCYGSLEFP-PWSUYJOCSA-N 0 0 302.403 2.775 10 0 DFAERN Cc1ccc(OC(F)(F)F)nc1I ZINC000238463872 398378357 /nfs/dbraw/zinc/37/83/57/398378357.db2.gz ODMHZKIPVRWDML-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN Fc1nccc(I)c1OC(F)(F)F ZINC000238600606 398378472 /nfs/dbraw/zinc/37/84/72/398378472.db2.gz BSSJWGOSUNFGNZ-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN COC(=O)[C@@H](Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C ZINC000090512746 185300078 /nfs/dbraw/zinc/30/00/78/185300078.db2.gz DARKPXOKYWMLBE-GFCCVEGCSA-N 0 0 315.316 2.574 10 0 DFAERN CCCn1nc2cc(C(=O)NCc3ccco3)ccc2c1OC ZINC000090448587 185296979 /nfs/dbraw/zinc/29/69/79/185296979.db2.gz ZYMBKQWJGURVPS-UHFFFAOYSA-N 0 0 313.357 2.978 10 0 DFAERN Nc1nc2nc(-c3ccco3)[nH]c2c(OCc2ccccc2)n1 ZINC000090602094 185306181 /nfs/dbraw/zinc/30/61/81/185306181.db2.gz QLTYWTMYIHGNLF-UHFFFAOYSA-N 0 0 307.313 2.774 10 0 DFAERN COc1ccc(/C=C/C(=O)N2NC(=O)C[C@@H]2c2ccccc2)cc1 ZINC000090547299 185302005 /nfs/dbraw/zinc/30/20/05/185302005.db2.gz HLPLGMOXUYKMJH-XLNAKTSKSA-N 0 0 322.364 2.713 10 0 DFAERN O=c1c2cc(Br)ccc2nnn1Cc1ccccc1 ZINC000090549848 185302277 /nfs/dbraw/zinc/30/22/77/185302277.db2.gz ZYNVLPXMDVHLBY-UHFFFAOYSA-N 0 0 316.158 2.602 10 0 DFAERN COc1ccccc1C(=O)c1cc(-c2ccc(C)cc2)n[nH]c1=O ZINC000090555068 185303257 /nfs/dbraw/zinc/30/32/57/185303257.db2.gz VAIGHWSLKXCICQ-UHFFFAOYSA-N 0 0 320.348 2.985 10 0 DFAERN O=Cc1cc(I)cn1Cc1ccccc1 ZINC000090668888 185308871 /nfs/dbraw/zinc/30/88/71/185308871.db2.gz KYIAHSXOZRJMQT-UHFFFAOYSA-N 0 0 311.122 2.954 10 0 DFAERN CN(Cc1ncccn1)C(=O)c1ccc(Br)cc1F ZINC000584592201 398395934 /nfs/dbraw/zinc/39/59/34/398395934.db2.gz MYORRSVBJQLDAL-UHFFFAOYSA-N 0 0 324.153 2.650 10 0 DFAERN O=C(Nc1ncc(Br)cn1)c1ccc(F)c(F)c1 ZINC000584644902 398396203 /nfs/dbraw/zinc/39/62/03/398396203.db2.gz WWWHFPRARULDLV-UHFFFAOYSA-N 0 0 314.089 2.770 10 0 DFAERN Clc1ncc(Br)c(OC[C@@H]2CCCCO2)n1 ZINC000085786361 398418263 /nfs/dbraw/zinc/41/82/63/398418263.db2.gz CJRIFDOTEMFKEM-ZETCQYMHSA-N 0 0 307.575 2.840 10 0 DFAERN CCOC(=O)c1nc(Br)c2ccc(Cl)cn21 ZINC000261067100 398428680 /nfs/dbraw/zinc/42/86/80/398428680.db2.gz QOPHTTRULJQDDO-UHFFFAOYSA-N 0 0 303.543 2.927 10 0 DFAERN CN(C)c1ncc(I)cc1C(F)(F)F ZINC000095933469 282321606 /nfs/dbraw/zinc/32/16/06/282321606.db2.gz QLKIDVINGWHLOP-UHFFFAOYSA-N 0 0 316.064 2.771 10 0 DFAERN O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCC[C@@H]1CO ZINC000035208697 190661467 /nfs/dbraw/zinc/66/14/67/190661467.db2.gz YINQQTIXZBVHIS-CYBMUJFWSA-N 0 0 301.308 2.621 10 0 DFAERN COc1ccc(-n2nnc(C(=O)OC(C)C)c2C)cc1Cl ZINC000036639117 190663580 /nfs/dbraw/zinc/66/35/80/190663580.db2.gz LWTLJUYKASGZTI-UHFFFAOYSA-N 0 0 309.753 2.803 10 0 DFAERN COC(=O)c1cc(CNc2cc(OC)ccc2OC)ccc1O ZINC000027407505 398463080 /nfs/dbraw/zinc/46/30/80/398463080.db2.gz MEHGYASAJFBRCV-UHFFFAOYSA-N 0 0 317.341 2.808 10 0 DFAERN COC(=O)C=CNc1cccc(F)c1I ZINC000300881208 398493915 /nfs/dbraw/zinc/49/39/15/398493915.db2.gz ADOCMQXBNNGJMN-AATRIKPKSA-N 0 0 321.089 2.529 10 0 DFAERN O[C@@H](CC1OCCO1)c1c(Cl)cccc1Br ZINC000304331234 398502429 /nfs/dbraw/zinc/50/24/29/398502429.db2.gz UISAYWGPRRFYQZ-VIFPVBQESA-N 0 0 307.571 2.899 10 0 DFAERN Fc1cc(Br)cc(I)n1 ZINC000306180309 398507176 /nfs/dbraw/zinc/50/71/76/398507176.db2.gz YFVRZYWACZZTDL-UHFFFAOYSA-N 0 0 301.884 2.588 10 0 DFAERN N[C@@H](c1csc(I)c1)c1cscn1 ZINC000306683090 398509375 /nfs/dbraw/zinc/50/93/75/398509375.db2.gz URMOZZYONYWPAJ-QMMMGPOBSA-N 0 0 322.196 2.857 10 0 DFAERN Nc1ccc(F)c(OC(F)(F)F)c1I ZINC000306670835 398509484 /nfs/dbraw/zinc/50/94/84/398509484.db2.gz DZRNMSBKNLNRTD-UHFFFAOYSA-N 0 0 321.011 2.911 10 0 DFAERN FC(F)(F)[C@H]1CCN(c2nnc(Br)s2)C1 ZINC000307006561 398510275 /nfs/dbraw/zinc/51/02/75/398510275.db2.gz KYIIJRCPSIOBML-BYPYZUCNSA-N 0 0 302.119 2.689 10 0 DFAERN Cc1cc(S(=O)(=O)Cl)cc([N+](=O)[O-])c1Br ZINC000308780695 398512499 /nfs/dbraw/zinc/51/24/99/398512499.db2.gz VQKQLLVRZRWGLH-UHFFFAOYSA-N 0 0 314.544 2.593 10 0 DFAERN COC(=O)c1nc(Br)ccc1OC(F)(F)F ZINC000309234314 398513706 /nfs/dbraw/zinc/51/37/06/398513706.db2.gz ZWUWEHWZKUCHMX-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(N)c2)cc1 ZINC000032228716 398527730 /nfs/dbraw/zinc/52/77/30/398527730.db2.gz CUCSPPDJJOQUOF-UHFFFAOYSA-N 0 0 312.778 2.732 10 0 DFAERN CCOC(=O)[C@H](O)Cc1ccc(OCc2ccccc2)cc1 ZINC000034494223 398548137 /nfs/dbraw/zinc/54/81/37/398548137.db2.gz PDLNMIOGVVWRJI-QGZVFWFLSA-N 0 0 300.354 2.732 10 0 DFAERN CCOC(=O)C[C@@]1(O)CCc2c1cc(F)cc2Br ZINC000034629269 398548279 /nfs/dbraw/zinc/54/82/79/398548279.db2.gz GTHFHJBFFQNXJV-ZDUSSCGKSA-N 0 0 317.154 2.675 10 0 DFAERN CCCCN1C(=O)C(=O)c2cc(Br)cc(F)c21 ZINC000033494328 398545336 /nfs/dbraw/zinc/54/53/36/398545336.db2.gz INBKOHRFQARUNO-UHFFFAOYSA-N 0 0 300.127 2.918 10 0 DFAERN Cc1cc(Br)c2c(c1)c(=O)oc(=O)n2CC(C)C ZINC000033494473 398545369 /nfs/dbraw/zinc/54/53/69/398545369.db2.gz YWWAJXXSTOUBGA-UHFFFAOYSA-N 0 0 312.163 2.682 10 0 DFAERN COc1ccc(-c2cnc(N)c(C(=O)c3ccccc3)n2)cc1 ZINC000036407884 398553181 /nfs/dbraw/zinc/55/31/81/398553181.db2.gz DKUGXCGGMQNDTD-UHFFFAOYSA-N 0 0 305.337 2.965 10 0 DFAERN C[C@@H](SCCS(C)(=O)=O)C(=O)c1ccc(Cl)cc1 ZINC000070073249 190855624 /nfs/dbraw/zinc/85/56/24/190855624.db2.gz LWYSOVFMUYEIIJ-SECBINFHSA-N 0 0 306.836 2.689 10 0 DFAERN O[C@@H](c1ccco1)c1ccc(I)cc1 ZINC000039046669 398558177 /nfs/dbraw/zinc/55/81/77/398558177.db2.gz MUZNIBCXIDPBAD-LLVKDONJSA-N 0 0 300.095 2.966 10 0 DFAERN COC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1 ZINC000039928054 398560166 /nfs/dbraw/zinc/56/01/66/398560166.db2.gz QTZUXFAAJYZBMX-JTQLQIEISA-N 0 0 307.337 2.878 10 0 DFAERN Cc1nn([C@H]2CC[C@@H](C)C2)c(N)c1I ZINC000070763214 398597941 /nfs/dbraw/zinc/59/79/41/398597941.db2.gz QVPAFWVZWPKRON-SVRRBLITSA-N 0 0 305.163 2.739 10 0 DFAERN Ic1nnc(CCc2ccco2)s1 ZINC000071052260 398609658 /nfs/dbraw/zinc/60/96/58/398609658.db2.gz CGESINNCRYQLFG-UHFFFAOYSA-N 0 0 306.128 2.521 10 0 DFAERN CC(C)(C)OC(=O)N1[C@H](Cc2ccccc2)[C@@H](CO)OC1(C)C ZINC000145128017 186036708 /nfs/dbraw/zinc/03/67/08/186036708.db2.gz MKXPZVPUICBDGD-HUUCEWRRSA-N 0 0 321.417 2.962 10 0 DFAERN CCOC(=O)c1cnc2cc(Cl)c(C)cc2c1NCCO ZINC000072237438 191080581 /nfs/dbraw/zinc/08/05/81/191080581.db2.gz GVPFMPFHMHHQLS-UHFFFAOYSA-N 0 0 308.765 2.778 10 0 DFAERN CCC(=O)NCC1CCN(C(=O)c2cc3ccccc3o2)CC1 ZINC000043989672 398634323 /nfs/dbraw/zinc/63/43/23/398634323.db2.gz RPJIKGXBPUPNQR-UHFFFAOYSA-N 0 0 314.385 2.811 10 0 DFAERN CCCC(=O)NCC1CCN(C(=O)Nc2ccc(F)cc2)CC1 ZINC000044005228 398635240 /nfs/dbraw/zinc/63/52/40/398635240.db2.gz LXCRIGRFXUZRRC-UHFFFAOYSA-N 0 0 321.396 2.986 10 0 DFAERN CSc1cccc(NC(=O)c2nc(-c3cnccn3)no2)c1 ZINC000044122184 398636827 /nfs/dbraw/zinc/63/68/27/398636827.db2.gz SWHVQQDYGWXVHG-UHFFFAOYSA-N 0 0 313.342 2.501 10 0 DFAERN O=C(Cc1csc(-n2cccc2)n1)NCc1ccsc1 ZINC000044440971 398643690 /nfs/dbraw/zinc/64/36/90/398643690.db2.gz IVLFHOUCXOOPHF-UHFFFAOYSA-N 0 0 303.412 2.854 10 0 DFAERN COc1ccc(CNC(=O)c2csc(-n3cccc3)n2)cc1 ZINC000044448441 398643779 /nfs/dbraw/zinc/64/37/79/398643779.db2.gz VCXQDSWWNPCESZ-UHFFFAOYSA-N 0 0 313.382 2.872 10 0 DFAERN CC(C)CCO[C@H]1CCN(C(=O)CCc2ccccc2N)C1 ZINC000262836523 186311022 /nfs/dbraw/zinc/31/10/22/186311022.db2.gz IKEYJHCHDQUTJK-INIZCTEOSA-N 0 0 304.434 2.865 10 0 DFAERN Clc1cncc(OC2CN(c3ccc4ccccc4n3)C2)n1 ZINC000095629424 398657253 /nfs/dbraw/zinc/65/72/53/398657253.db2.gz QYJVXBICNDGIRE-UHFFFAOYSA-N 0 0 312.760 2.946 10 0 DFAERN COC(=O)c1cc(Br)cc(OC(F)(F)F)n1 ZINC000380978501 398660103 /nfs/dbraw/zinc/66/01/03/398660103.db2.gz BYDYZGXCSMJQDK-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN O=C(NCc1cccnc1)c1ccc(-c2ccc(F)cc2)[nH]c1=O ZINC000072450988 191169839 /nfs/dbraw/zinc/16/98/39/191169839.db2.gz MXILSGMSQNWKFO-UHFFFAOYSA-N 0 0 323.327 2.506 10 0 DFAERN CC(C)=CC[NH+]1CCC(Oc2cccnc2C)(C(=O)[O-])CC1 ZINC000072458429 191172580 /nfs/dbraw/zinc/17/25/80/191172580.db2.gz CUPXNCPPCGIWLF-UHFFFAOYSA-N 0 0 304.390 2.654 10 0 DFAERN CCc1nc2n(n1)CC(C(=O)Nc1ccc(Cl)cc1)=C(C)N2 ZINC000072466267 191173797 /nfs/dbraw/zinc/17/37/97/191173797.db2.gz RWTOEHLDXXTZAJ-UHFFFAOYSA-N 0 0 317.780 2.832 10 0 DFAERN CCc1nc2n(n1)CC(C(=O)Nc1ccccc1Cl)=C(C)N2 ZINC000072466262 191173886 /nfs/dbraw/zinc/17/38/86/191173886.db2.gz LMIJANUMOORBFO-UHFFFAOYSA-N 0 0 317.780 2.832 10 0 DFAERN Cc1ccc(Cl)cc1NC(=O)C1=C(C)Nc2ncnn2C1 ZINC000072466229 191174437 /nfs/dbraw/zinc/17/44/37/191174437.db2.gz KUVDEKLNWZMEBH-UHFFFAOYSA-N 0 0 303.753 2.578 10 0 DFAERN Cc1nc(N2CCCCC2)ncc1C(=O)Nc1cccc(O)c1 ZINC000072464971 191174688 /nfs/dbraw/zinc/17/46/88/191174688.db2.gz VCZRLOXGVNUSOE-UHFFFAOYSA-N 0 0 312.373 2.733 10 0 DFAERN Ic1nc(C2CCSCC2)ns1 ZINC000401985873 398689200 /nfs/dbraw/zinc/68/92/00/398689200.db2.gz BOYHSIIXRAMMHV-UHFFFAOYSA-N 0 0 312.201 2.753 10 0 DFAERN COC(=O)c1ccc(NC(=O)OCc2ccccc2)cc1O ZINC000001690222 180888374 /nfs/dbraw/zinc/88/83/74/180888374.db2.gz FIRPMXJSWXPJRQ-UHFFFAOYSA-N 0 0 301.298 2.928 10 0 DFAERN CC(F)(F)C(C)(C)c1nc(I)no1 ZINC000406028519 398694758 /nfs/dbraw/zinc/69/47/58/398694758.db2.gz SLZBVULIRVDXKZ-UHFFFAOYSA-N 0 0 302.062 2.607 10 0 DFAERN CC(=O)OCC[C@H]1SC(=S)N(C2CCCCC2)[C@]1(C)O ZINC000003616259 181041688 /nfs/dbraw/zinc/04/16/88/181041688.db2.gz FCKYDENAUOZGHB-TZMCWYRMSA-N 0 0 317.476 2.683 10 0 DFAERN CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@H](C(=O)[O-])[C@@H]1C(=O)OCC[NH+](C)C ZINC000004025403 181063433 /nfs/dbraw/zinc/06/34/33/181063433.db2.gz AZDHNVVDNXRURH-XUWVNRHRSA-N 0 0 323.433 2.587 10 0 DFAERN CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)C(C)(C)C ZINC000003965629 181059538 /nfs/dbraw/zinc/05/95/38/181059538.db2.gz FADDUCSXLRXMSX-AAEUAGOBSA-N 0 0 301.427 2.902 10 0 DFAERN COc1ccc([C@H]2COc3cc(O)ccc3C2)c(OC)c1O ZINC000004098740 181072471 /nfs/dbraw/zinc/07/24/71/181072471.db2.gz NUNFZNIXYWTZMW-LLVKDONJSA-N 0 0 302.326 2.834 10 0 endogenous,in-man DFAERN C[NH+](C)C[C@H]1CO[C@]2(O1)c1ccccc1COc1ccccc12 ZINC000004626693 181130513 /nfs/dbraw/zinc/13/05/13/181130513.db2.gz CMEBTCWURHMCEE-KXBFYZLASA-N 0 0 311.381 2.757 10 0 in-man DFAERN CCc1c2n[nH]c(=O)n2c(-c2ccc(C(F)(F)F)cc2)nc1C ZINC000073694866 191341044 /nfs/dbraw/zinc/34/10/44/191341044.db2.gz XUZQIVVANANGKC-UHFFFAOYSA-N 0 0 322.290 2.974 10 0 DFAERN CCc1nc(-c2ccc(C(F)(F)F)cc2)n2c(=O)[nH]nc2c1C ZINC000073694868 191342161 /nfs/dbraw/zinc/34/21/61/191342161.db2.gz NMEPPENGAWGFMB-UHFFFAOYSA-N 0 0 322.290 2.974 10 0 DFAERN Cc1nc(Cc2ccccc2)nc(C)c1CC(=O)n1ccnc1 ZINC000073711677 191346400 /nfs/dbraw/zinc/34/64/00/191346400.db2.gz OXSZAUKOVSABET-UHFFFAOYSA-N 0 0 306.369 2.764 10 0 DFAERN CS(=O)(=O)N1CCC(c2coc(-c3ccc(F)cc3)n2)CC1 ZINC000115003065 398749151 /nfs/dbraw/zinc/74/91/51/398749151.db2.gz JBKSTBURVUYRHW-UHFFFAOYSA-N 0 0 324.377 2.620 10 0 DFAERN C[NH+]1CCC([C@@]2(O)c3ccccc3CCc3cccnc32)CC1 ZINC000005140803 181208512 /nfs/dbraw/zinc/20/85/12/181208512.db2.gz SREPUDDANOISMH-HXUWFJFHSA-N 0 0 308.425 2.758 10 0 DFAERN CC(=O)c1ccc2ncc([C@@H](C)c3ccc4c(cnn4C)c3)n2n1 ZINC000115369842 398752637 /nfs/dbraw/zinc/75/26/37/398752637.db2.gz GQLQSKYOCUYMAW-NSHDSACASA-N 0 0 319.368 2.970 10 0 DFAERN O=c1c2cn[nH]c2nc2scc(-c3ccc(Cl)cc3)n21 ZINC000005606288 181262861 /nfs/dbraw/zinc/26/28/61/181262861.db2.gz SZUOUFXDFQIXDE-UHFFFAOYSA-N 0 0 302.746 2.953 10 0 DFAERN Cc1cc(-c2ccccc2)nnc1OCCCN1CCOCC1 ZINC000117003588 398763328 /nfs/dbraw/zinc/76/33/28/398763328.db2.gz IRZKJMJOPFDAIF-UHFFFAOYSA-N 0 0 313.401 2.553 10 0 DFAERN COc1ccc(CCNC(=O)c2ccccc2NC(C)=O)cc1 ZINC000005631959 181266300 /nfs/dbraw/zinc/26/63/00/181266300.db2.gz QMTHBBYXACVCIG-UHFFFAOYSA-N 0 0 312.369 2.626 10 0 DFAERN Nc1nc2n(n1)CCC[C@@H]2c1ccc(C(F)(F)F)cc1F ZINC000118524400 398770980 /nfs/dbraw/zinc/77/09/80/398770980.db2.gz VROPUDHCFFPRML-SECBINFHSA-N 0 0 300.259 2.944 10 0 DFAERN CN(C)C(=O)c1cccc(C(=O)N2CCCc3c(N)cccc32)c1 ZINC000237072251 202142903 /nfs/dbraw/zinc/14/29/03/202142903.db2.gz OFMCOHCRYZBEOX-UHFFFAOYSA-N 0 0 323.396 2.564 10 0 DFAERN N[C@H](Cc1ccc(I)cc1)C(F)(F)F ZINC000128567175 398830133 /nfs/dbraw/zinc/83/01/33/398830133.db2.gz NOFFCRPALFCCRY-MRVPVSSYSA-N 0 0 315.076 2.723 10 0 DFAERN CC(=O)c1ccc(NC(=O)c2n[nH]cc2Br)cc1 ZINC000005900518 181294626 /nfs/dbraw/zinc/29/46/26/181294626.db2.gz HQKOIJYYWWUWPF-UHFFFAOYSA-N 0 0 308.135 2.627 10 0 DFAERN CCOC(=O)c1cccnc1NC(=O)c1ccc(OC)cc1 ZINC000005905007 181294979 /nfs/dbraw/zinc/29/49/79/181294979.db2.gz ZTNPCFDIHHVCER-UHFFFAOYSA-N 0 0 300.314 2.519 10 0 DFAERN C[C@H]1CN(c2ncncc2I)CC[C@@H]1C ZINC000130850385 398848154 /nfs/dbraw/zinc/84/81/54/398848154.db2.gz PUWGMBRULMWRHZ-IUCAKERBSA-N 0 0 317.174 2.564 10 0 DFAERN O=C1OCCCN1c1ccc(F)cc1I ZINC000133469095 398861583 /nfs/dbraw/zinc/86/15/83/398861583.db2.gz ADWOEGKWFUGBAY-UHFFFAOYSA-N 0 0 321.089 2.777 10 0 DFAERN CC1(C)COC(c2ccccc2I)=N1 ZINC000136234415 398873829 /nfs/dbraw/zinc/87/38/29/398873829.db2.gz KDSRELQBKSKBAR-UHFFFAOYSA-N 0 0 301.127 2.847 10 0 DFAERN OCC[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1 ZINC000139573286 398884498 /nfs/dbraw/zinc/88/44/98/398884498.db2.gz ZHZUBMCDANCCBT-MOPGFXCFSA-N 0 0 316.397 2.532 10 0 DFAERN CC(=O)Nc1cccc(-n2cc(-c3cnn(C)c3)c(C)cc2=O)c1 ZINC000139245380 398882493 /nfs/dbraw/zinc/88/24/93/398882493.db2.gz RECNVRSLPNYCFT-UHFFFAOYSA-N 0 0 322.368 2.505 10 0 DFAERN CCOC(=O)/C(=C/c1ccc(Br)cc1)[N+](=O)[O-] ZINC000142519957 398898532 /nfs/dbraw/zinc/89/85/32/398898532.db2.gz ZBQHHABAEMBGCT-YFHOEESVSA-N 0 0 300.108 2.630 10 0 DFAERN NC(=O)c1cnc2c(F)c(Br)ccc2c1Cl ZINC000143750616 398903338 /nfs/dbraw/zinc/90/33/38/398903338.db2.gz PJZJHNDTFJDHSI-UHFFFAOYSA-N 0 0 303.518 2.889 10 0 DFAERN O[C@]1(c2ccc(OC(F)(F)F)cc2)CCOc2cccnc21 ZINC000144747626 398907158 /nfs/dbraw/zinc/90/71/58/398907158.db2.gz IHVXAAHVLUJSRI-AWEZNQCLSA-N 0 0 311.259 2.999 10 0 DFAERN Cn1c(-c2ccc(C(=O)c3ccccc3)cc2)ccc(O)c1=O ZINC000147319821 398912818 /nfs/dbraw/zinc/91/28/18/398912818.db2.gz JKAWOEGGDBRAIH-UHFFFAOYSA-N 0 0 305.333 2.989 10 0 DFAERN CCOC(=O)c1nn(Cc2ccccc2F)c(OC)c1CC ZINC000147979286 398914271 /nfs/dbraw/zinc/91/42/71/398914271.db2.gz BSWURRXTDYDGAP-UHFFFAOYSA-N 0 0 306.337 2.818 10 0 DFAERN CC(=O)N1CC[C@@H](CN(C)C(=O)Nc2ccc3cc[nH]c3c2)C1 ZINC000194309724 201200873 /nfs/dbraw/zinc/20/08/73/201200873.db2.gz KDCMOPAOJGZYCE-ZDUSSCGKSA-N 0 0 314.389 2.500 10 0 DFAERN CCc1c(=O)[nH]c(=O)n(COC(C)C)c1Sc1ccccc1 ZINC000006424972 181339824 /nfs/dbraw/zinc/33/98/24/181339824.db2.gz GXUOHKNVGDGRDA-UHFFFAOYSA-N 0 0 320.414 2.633 10 0 DFAERN Brc1cnc(-c2ncc[nH]2)c(Br)c1 ZINC000163583202 398987577 /nfs/dbraw/zinc/98/75/77/398987577.db2.gz TXTJJIRMBKIALI-UHFFFAOYSA-N 0 0 302.957 2.997 10 0 DFAERN CC[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)CC)cc1 ZINC000006440035 181341267 /nfs/dbraw/zinc/34/12/67/181341267.db2.gz XTNSVVXSPLARQF-NEPJUHHUSA-N 0 0 312.435 2.748 10 0 DFAERN C[C@H]1C[C@@H]1CNc1ccc(N)cc1I ZINC000166727468 398993729 /nfs/dbraw/zinc/99/37/29/398993729.db2.gz IPFJDIZCUCXPSR-JGVFFNPUSA-N 0 0 302.159 2.941 10 0 DFAERN CCOc1ccc(NC(=O)c2csc(CN)n2)cc1Cl ZINC000090930771 192952549 /nfs/dbraw/zinc/95/25/49/192952549.db2.gz ZXNUSQQWCCIVRV-UHFFFAOYSA-N 0 0 311.794 2.906 10 0 DFAERN CC[NH+](CC)[C@H](CC(=O)Nc1ccc(C)c(Cl)c1)C(=O)[O-] ZINC000006594120 181359560 /nfs/dbraw/zinc/35/95/60/181359560.db2.gz RKDSQTSTCANHJZ-CYBMUJFWSA-N 0 0 312.797 2.772 10 0 DFAERN Cc1ccc2c(c1)NC(=O)[C@@H](CC(=O)Nc1ccc(F)cc1)O2 ZINC000006805744 181391685 /nfs/dbraw/zinc/39/16/85/181391685.db2.gz QIVACTCTBOPDCE-OAHLLOKOSA-N 0 0 314.316 2.862 10 0 DFAERN CN(CC1CC(O)C1)C(=O)Cc1ccc(Cl)cc1Cl ZINC000091499482 193064909 /nfs/dbraw/zinc/06/49/09/193064909.db2.gz NTYFADNLWANGSX-UHFFFAOYSA-N 0 0 302.201 2.765 10 0 DFAERN COc1ccc(Cl)cc1NC(=O)NC[C@@]1(O)C=CCCC1 ZINC000618257388 399054192 /nfs/dbraw/zinc/05/41/92/399054192.db2.gz WPEGXCDTJXKGMU-OAHLLOKOSA-N 0 0 310.781 2.941 10 0 DFAERN O=C(NC[C@]1(O)C=CCCC1)c1ccccc1Br ZINC000606440322 399070250 /nfs/dbraw/zinc/07/02/50/399070250.db2.gz CXAQCXCNKJQGEP-AWEZNQCLSA-N 0 0 310.191 2.650 10 0 DFAERN O=C(CN1CCC[C@H]1/C=C\c1ccccc1)NCc1cccnc1 ZINC000606441959 399072178 /nfs/dbraw/zinc/07/21/78/399072178.db2.gz RPOGXOUOPVLDBJ-GDWUOILNSA-N 0 0 321.424 2.876 10 0 DFAERN CCOC(=O)c1ccc(CCC[C@H](C(C)=O)C(=O)OCC)cc1 ZINC000060309270 399121671 /nfs/dbraw/zinc/12/16/71/399121671.db2.gz MHAJSYIZHUCEDT-MRXNPFEDSA-N 0 0 320.385 2.954 10 0 DFAERN OC1(C2CC2)CN(Cc2cc(F)cc(Br)c2)C1 ZINC000094001977 193337625 /nfs/dbraw/zinc/33/76/25/193337625.db2.gz KJRRXWHFPWEKNH-UHFFFAOYSA-N 0 0 300.171 2.545 10 0 DFAERN O=C(c1cc(C(F)(F)F)ccc1F)N1CCCC[C@H]1CO ZINC000094596751 193382467 /nfs/dbraw/zinc/38/24/67/193382467.db2.gz SGXYWKCEGDSEPQ-JTQLQIEISA-N 0 0 305.271 2.832 10 0 DFAERN FC(F)(F)NCc1cccc(I)c1 ZINC000095077043 193417303 /nfs/dbraw/zinc/41/73/03/193417303.db2.gz YYGVWVPGCRCFLV-UHFFFAOYSA-N 0 0 301.049 2.901 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1C[S@](=O)Cc1ccccn1 ZINC000095086124 193419573 /nfs/dbraw/zinc/41/95/73/193419573.db2.gz NLDOHEANMLBPIQ-FPTDNZKUSA-N 0 0 324.446 2.730 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1COCC(=O)c1ccco1 ZINC000095085930 193419931 /nfs/dbraw/zinc/41/99/31/193419931.db2.gz YYPLPANBGITTBY-LBPRGKRZSA-N 0 0 309.362 2.878 10 0 DFAERN Cc1ccc([S@@](=O)C[C@H]2CCCN2C(=O)OC(C)(C)C)nc1 ZINC000095090122 193421980 /nfs/dbraw/zinc/42/19/80/193421980.db2.gz LBPSNEGPIMLUSL-MCMMXHMISA-N 0 0 324.446 2.897 10 0 DFAERN CCOc1cccc(C(=O)NC(=S)NCc2cccs2)c1 ZINC000008159920 181531635 /nfs/dbraw/zinc/53/16/35/181531635.db2.gz ALTPTVNSSHPTAP-UHFFFAOYSA-N 0 0 320.439 2.951 10 0 DFAERN CCC(=O)Oc1ccc(C(=O)Nc2cccc(O)c2)cc1OC ZINC000008908732 181590838 /nfs/dbraw/zinc/59/08/38/181590838.db2.gz GERUJZLFCIBQKA-UHFFFAOYSA-N 0 0 315.325 2.969 10 0 DFAERN O=C(Cc1ccc(F)cc1)N1C(=O)OC[C@H]1Cc1ccccc1 ZINC000080545932 399156974 /nfs/dbraw/zinc/15/69/74/399156974.db2.gz RKQFDYXUAACCJJ-MRXNPFEDSA-N 0 0 313.328 2.958 10 0 DFAERN C[C@H]1CCc2c(sc(N)c2C(=O)NCc2ccncc2)C1 ZINC000009239761 181609892 /nfs/dbraw/zinc/60/98/92/181609892.db2.gz ILUVSKVSWGSUOB-JTQLQIEISA-N 0 0 301.415 2.780 10 0 DFAERN Nc1ncnc2nc3c(c(-c4ccc5c(c4)OCO5)c12)CCCC3 ZINC000009694685 181636788 /nfs/dbraw/zinc/63/67/88/181636788.db2.gz GWOXWSMNDSMAES-UHFFFAOYSA-N 0 0 320.352 2.882 10 0 DFAERN CSCCn1c2ccccc2s/c1=N\C(=O)c1ccno1 ZINC000009704480 181637642 /nfs/dbraw/zinc/63/76/42/181637642.db2.gz HHLCDCXLXWFWAX-PEZBUJJGSA-N 0 0 319.411 2.795 10 0 DFAERN CC[NH+](CC)CCOc1ccc(C(=O)[O-])cc1Br ZINC000011804274 181707681 /nfs/dbraw/zinc/70/76/81/181707681.db2.gz XZJVMYRCQMIEGB-UHFFFAOYSA-N 0 0 316.195 2.868 10 0 DFAERN COc1ccc(CNC(=S)NC(=O)c2ccc(F)cc2)cc1 ZINC000013622532 181869682 /nfs/dbraw/zinc/86/96/82/181869682.db2.gz QBJJOXSAWWZXLM-UHFFFAOYSA-N 0 0 318.373 2.639 10 0 DFAERN CCCOC(=O)CCC(=O)NC(=S)Nc1ccc(C)cc1C ZINC000013997022 181918436 /nfs/dbraw/zinc/91/84/36/181918436.db2.gz OVLJFAHWCGLZGV-UHFFFAOYSA-N 0 0 322.430 2.850 10 0 DFAERN CCOC(=O)CCC(=O)NC(=S)Nc1c(C)cccc1CC ZINC000014001561 181919342 /nfs/dbraw/zinc/91/93/42/181919342.db2.gz CERWVDXKUPTEIG-UHFFFAOYSA-N 0 0 322.430 2.714 10 0 DFAERN CCC(C)(C)NC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2C)C1 ZINC000015466304 182004209 /nfs/dbraw/zinc/00/42/09/182004209.db2.gz RCJPFJCYBMAVPR-AWEZNQCLSA-N 0 0 302.418 2.961 10 0 DFAERN O=C(c1ccc2c[nH]nc2c1)N1CCN(c2ccccc2)CC1 ZINC000015770042 182015240 /nfs/dbraw/zinc/01/52/40/182015240.db2.gz DQKMEGAIUARPAJ-UHFFFAOYSA-N 0 0 306.369 2.525 10 0 DFAERN C[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ccncc1 ZINC000016086469 182032156 /nfs/dbraw/zinc/03/21/56/182032156.db2.gz MAFDMZOLKCUIIH-QMMMGPOBSA-N 0 0 302.808 2.836 10 0 DFAERN CC[C@H](C(=O)Nc1ccccc1)N1c2ccc(C)cc2C(=O)C1=O ZINC000016891809 182062451 /nfs/dbraw/zinc/06/24/51/182062451.db2.gz ATTLIXOAXHHEIY-OAHLLOKOSA-N 0 0 322.364 2.942 10 0 DFAERN O=C1C[C@@H](Nc2cccc(Cl)c2)C(=O)N1c1ccc(O)cc1 ZINC000016901654 182063145 /nfs/dbraw/zinc/06/31/45/182063145.db2.gz LUHJPNSIMXDLJV-CQSZACIVSA-N 0 0 316.744 2.790 10 0 DFAERN Cc1cccc(N[C@@H]2CC(=O)N(c3ccc(O)cc3)C2=O)c1C ZINC000016901632 182063152 /nfs/dbraw/zinc/06/31/52/182063152.db2.gz WGWNMIDCUSCOLZ-MRXNPFEDSA-N 0 0 310.353 2.753 10 0 DFAERN CCC(=O)Oc1cccc(C(=O)Nc2ccc(OC)c(O)c2)c1 ZINC000018052058 182091442 /nfs/dbraw/zinc/09/14/42/182091442.db2.gz PKRZVGLFHCYDKU-UHFFFAOYSA-N 0 0 315.325 2.969 10 0 DFAERN COc1ccc(N)cc1OCC(=O)Nc1ccccc1Cl ZINC000019231076 182109549 /nfs/dbraw/zinc/10/95/49/182109549.db2.gz DHRLFWIPJFNWNA-UHFFFAOYSA-N 0 0 306.749 2.948 10 0 DFAERN CCCOc1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1 ZINC000019815241 182153430 /nfs/dbraw/zinc/15/34/30/182153430.db2.gz KWKIPXMYJVUBCD-UHFFFAOYSA-N 0 0 324.336 2.611 10 0 DFAERN COc1cc(OC)c(NCC(=O)NC(C)(C)C)cc1Cl ZINC000019978970 182173143 /nfs/dbraw/zinc/17/31/43/182173143.db2.gz DSJZITIWKUUSGO-UHFFFAOYSA-N 0 0 300.786 2.684 10 0 DFAERN Cc1cc(Br)cc(C)c1N[C@@H]1CCS(=O)(=O)C1 ZINC000020030698 182181337 /nfs/dbraw/zinc/18/13/37/182181337.db2.gz YGLYNJPWBOIGAH-LLVKDONJSA-N 0 0 318.236 2.665 10 0 DFAERN CCCC(=O)Nc1ccc(Cl)c(NC(=O)CC(=O)OC)c1 ZINC000020114098 182188693 /nfs/dbraw/zinc/18/86/93/182188693.db2.gz ZQGMSLFOGDTLBO-UHFFFAOYSA-N 0 0 312.753 2.580 10 0 DFAERN Cc1n[nH]c(=O)c2nn(-c3ccccc3Br)cc21 ZINC000020272376 182202457 /nfs/dbraw/zinc/20/24/57/182202457.db2.gz YEGKHMJQNAZHRI-UHFFFAOYSA-N 0 0 305.135 2.592 10 0 DFAERN Cc1ccc(C(=O)N[C@@H](C)C(=O)Nc2ccccc2F)cc1 ZINC000020398494 182214455 /nfs/dbraw/zinc/21/44/55/182214455.db2.gz ITUSTEPPPVNLEP-LBPRGKRZSA-N 0 0 300.333 2.891 10 0 DFAERN COCCNC(=O)[C@@H](C)Nc1cc(C(F)(F)F)ccc1Cl ZINC000020358884 182211018 /nfs/dbraw/zinc/21/10/18/182211018.db2.gz ZELKLVIXZDDSQY-MRVPVSSYSA-N 0 0 324.730 2.922 10 0 DFAERN Cc1cc2ncn(C(=O)[C@@H]3CC(=O)N(C(C)(C)C)C3)c2cc1C ZINC000020356924 182211185 /nfs/dbraw/zinc/21/11/85/182211185.db2.gz CKWYAQWGBBXIFX-CYBMUJFWSA-N 0 0 313.401 2.940 10 0 DFAERN CNC(=O)NC(=O)[C@@H](C)Nc1ccc(Cl)cc1C(F)(F)F ZINC000020359656 182211234 /nfs/dbraw/zinc/21/12/34/182211234.db2.gz XOCKLPBQPWBXLL-ZCFIWIBFSA-N 0 0 323.702 2.615 10 0 DFAERN Nc1cc(Cl)ccc1NC(=O)c1ccc2c(c1)OCCO2 ZINC000020429571 182216378 /nfs/dbraw/zinc/21/63/78/182216378.db2.gz JMDJQSPTGPFAMH-UHFFFAOYSA-N 0 0 304.733 2.946 10 0 DFAERN CC(C)(C)NC(=O)CNc1ccc(F)cc1Br ZINC000020430863 182217111 /nfs/dbraw/zinc/21/71/11/182217111.db2.gz YOUDOEYZQWEYRF-UHFFFAOYSA-N 0 0 303.175 2.915 10 0 DFAERN CC[C@@H](Nc1cccc(S(N)(=O)=O)c1)c1ccc(O)cc1 ZINC000020557963 182231462 /nfs/dbraw/zinc/23/14/62/182231462.db2.gz QUUDANFTTJHQRK-OAHLLOKOSA-N 0 0 306.387 2.603 10 0 DFAERN Cc1ccc(C)c(NS(=O)(=O)c2ccccc2C(N)=S)c1 ZINC000020561463 182232577 /nfs/dbraw/zinc/23/25/77/182232577.db2.gz XZEQNWNQNLEAKE-UHFFFAOYSA-N 0 0 320.439 2.738 10 0 DFAERN CN(CC(=O)Nc1cc(Cl)ccc1N)Cc1ccccc1 ZINC000020566616 182233451 /nfs/dbraw/zinc/23/34/51/182233451.db2.gz OOZAVOKBROXAQH-UHFFFAOYSA-N 0 0 303.793 2.993 10 0 DFAERN C[C@H](Sc1nccn1C)C(=O)Nc1cc(Cl)ccc1N ZINC000020549745 182230253 /nfs/dbraw/zinc/23/02/53/182230253.db2.gz XQROZRFYJOMXBG-QMMMGPOBSA-N 0 0 310.810 2.775 10 0 DFAERN S=C1N=NC(c2cccc(I)c2)O1 ZINC000020584074 182235134 /nfs/dbraw/zinc/23/51/34/182235134.db2.gz KFCCZCJJEFPHJW-UHFFFAOYSA-N 0 0 304.112 2.630 10 0 DFAERN Nc1ccc(Cl)cc1NC(=O)CN1CCCCCCC1=O ZINC000021010581 182259825 /nfs/dbraw/zinc/25/98/25/182259825.db2.gz KRTRQOZVMHBXDY-UHFFFAOYSA-N 0 0 309.797 2.653 10 0 DFAERN CCC(=O)Oc1ccc(C(=O)Nc2nccs2)cc1OC ZINC000021142382 182266712 /nfs/dbraw/zinc/26/67/12/182266712.db2.gz XVAXYHILXDDYOB-UHFFFAOYSA-N 0 0 306.343 2.719 10 0 DFAERN C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(N)cc1Cl ZINC000021505454 182276035 /nfs/dbraw/zinc/27/60/35/182276035.db2.gz NRZZBDVQOLPVPR-NXEZZACHSA-N 0 0 302.827 2.874 10 0 DFAERN Nc1cc(CN2CCN(c3ccccn3)CC2)ccc1Cl ZINC000021512169 182276880 /nfs/dbraw/zinc/27/68/80/182276880.db2.gz MBXYIZJYBMFGMG-UHFFFAOYSA-N 0 0 302.809 2.639 10 0 DFAERN COc1cccc(NC(=O)CCc2nc3ccccc3[nH]c2=O)c1 ZINC000021774729 182287530 /nfs/dbraw/zinc/28/75/30/182287530.db2.gz YYPSQAIVMIWGAM-UHFFFAOYSA-N 0 0 323.352 2.503 10 0 DFAERN OC1(c2ccc(Br)cc2)CCC2(CC1)OCCO2 ZINC000021984633 182301329 /nfs/dbraw/zinc/30/13/29/182301329.db2.gz QQRKZYWRDVOVKS-UHFFFAOYSA-N 0 0 313.191 2.954 10 0 DFAERN Cc1ccc(C(=O)[C@@](O)(Cn2cncn2)c2ccc(C)cc2)cc1 ZINC000026005356 182427682 /nfs/dbraw/zinc/42/76/82/182427682.db2.gz RXOZTHGZRQYJTA-LJQANCHMSA-N 0 0 321.380 2.666 10 0 DFAERN COc1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1 ZINC000028526607 182527419 /nfs/dbraw/zinc/52/74/19/182527419.db2.gz RTWNSRDCEWDSJW-UHFFFAOYSA-N 0 0 307.313 2.642 10 0 DFAERN CCS(=O)(=O)Nc1ccc(-n2nc(C)c(Cl)c2C)cc1 ZINC000032501795 182645743 /nfs/dbraw/zinc/64/57/43/182645743.db2.gz JWFKVBIBOLKEPY-UHFFFAOYSA-N 0 0 313.810 2.904 10 0 DFAERN O=C(c1ccc(I)cc1)c1cccnc1 ZINC000036941511 182853969 /nfs/dbraw/zinc/85/39/69/182853969.db2.gz CBTCFRGGVBFQFD-UHFFFAOYSA-N 0 0 309.106 2.917 10 0 DFAERN O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1c(F)cccc1Cl ZINC000036718376 182837244 /nfs/dbraw/zinc/83/72/44/182837244.db2.gz FMBJLNKRMGEKAK-UHFFFAOYSA-N 0 0 305.696 2.901 10 0 DFAERN Brc1ccc(CNc2ccc(-n3cncn3)nc2)o1 ZINC000036990478 182859338 /nfs/dbraw/zinc/85/93/38/182859338.db2.gz YUCNUGORDDGFOS-UHFFFAOYSA-N 0 0 320.150 2.630 10 0 DFAERN C[C@@H](NC(=O)c1cncc(Br)c1)c1ccc(N)cc1 ZINC000037177270 182871150 /nfs/dbraw/zinc/87/11/50/182871150.db2.gz BDAZBFIMKCBHDM-SECBINFHSA-N 0 0 320.190 2.917 10 0 DFAERN CC[C@@H](C)NC(=O)[C@@H]1CCN(c2cc(C)ccc2Cl)C1=O ZINC000037571430 182909114 /nfs/dbraw/zinc/90/91/14/182909114.db2.gz GQZQYQHASGWXJD-NEPJUHHUSA-N 0 0 308.809 2.916 10 0 DFAERN NC(=O)c1ccc(NC(=O)c2ccc(Cl)nc2)cc1Cl ZINC000037985524 182954591 /nfs/dbraw/zinc/95/45/91/182954591.db2.gz PIUBMZOLPVJVNB-UHFFFAOYSA-N 0 0 310.140 2.740 10 0 DFAERN CC[C@H](C)[C@@H](NC(=O)c1cnc(Cl)c(Cl)c1)C(=O)OC ZINC000037975875 182948193 /nfs/dbraw/zinc/94/81/93/182948193.db2.gz FGUMVKKQNURXBW-OIBJUYFYSA-N 0 0 319.188 2.706 10 0 DFAERN C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1N)c1ccco1 ZINC000037929593 182938542 /nfs/dbraw/zinc/93/85/42/182938542.db2.gz QWRJCOUTPHVDDM-MRVPVSSYSA-N 0 0 300.767 2.555 10 0 DFAERN NC(=O)c1cccnc1NCc1cc(F)ccc1Br ZINC000037999206 182957036 /nfs/dbraw/zinc/95/70/36/182957036.db2.gz BAQVBCQBTFUNLP-UHFFFAOYSA-N 0 0 324.153 2.694 10 0 DFAERN Cc1cc(N)ccc1NC(=O)[C@@H](C)n1cc(Br)cn1 ZINC000038054054 182983565 /nfs/dbraw/zinc/98/35/65/182983565.db2.gz DWWNLKABCGLKPL-SECBINFHSA-N 0 0 323.194 2.736 10 0 DFAERN CCCC[C@](N)(C(=O)OC)c1cccc(Br)c1 ZINC000039952004 183023934 /nfs/dbraw/zinc/02/39/34/183023934.db2.gz TWKJCVKXJNXQAT-CYBMUJFWSA-N 0 0 300.196 2.966 10 0 DFAERN COCc1c(C(=O)Nc2ccccc2)nnn1-c1ccccc1 ZINC000040179207 183044610 /nfs/dbraw/zinc/04/46/10/183044610.db2.gz KZFNLTJIXUKWNP-UHFFFAOYSA-N 0 0 308.341 2.666 10 0 DFAERN C[C@H](N(C)S(=O)(=O)c1cc(N)ccc1Cl)C(C)(C)C ZINC000040317584 183054074 /nfs/dbraw/zinc/05/40/74/183054074.db2.gz WZVXERFBXABGOH-VIFPVBQESA-N 0 0 304.843 2.977 10 0 DFAERN COc1ccc(Cn2c(CNC(C)=O)nc3ccccc32)cc1 ZINC000040274095 183049929 /nfs/dbraw/zinc/04/99/29/183049929.db2.gz WSOCMYVLKDQPET-UHFFFAOYSA-N 0 0 309.369 2.729 10 0 DFAERN COCCn1c(CNC(=O)c2cccc(C)c2)nc2ccccc21 ZINC000040277096 183050391 /nfs/dbraw/zinc/05/03/91/183050391.db2.gz QTOTVAFXDQKGIZ-UHFFFAOYSA-N 0 0 323.396 2.921 10 0 DFAERN COC(=O)c1ccc(Oc2ncnc(NC(C)(C)C)c2N)cc1 ZINC000040680382 183117325 /nfs/dbraw/zinc/11/73/25/183117325.db2.gz XXQJBZGDSDMKFS-UHFFFAOYSA-N 0 0 316.361 2.848 10 0 DFAERN Cc1cccc(Nc2ncnc(-n3cnc4ccccc43)c2N)n1 ZINC000040685859 183117862 /nfs/dbraw/zinc/11/78/62/183117862.db2.gz LBTWOTPJLONTER-UHFFFAOYSA-N 0 0 317.356 2.845 10 0 DFAERN Cc1cc(C)n(-c2ncnc(NC3CCCCCC3)c2N)n1 ZINC000040801001 183135056 /nfs/dbraw/zinc/13/50/56/183135056.db2.gz ZHRRNYMDNBNNTN-UHFFFAOYSA-N 0 0 300.410 2.996 10 0 DFAERN CN(c1ccccc1)c1ncnc(-n2nnc3ccccc32)c1N ZINC000040757964 183129403 /nfs/dbraw/zinc/12/94/03/183129403.db2.gz JGQLSJKBVWKULP-UHFFFAOYSA-N 0 0 317.356 2.561 10 0 DFAERN CCCCNC(=O)c1cc2ccc(OC(=O)CC)cc2oc1=O ZINC000040890576 183146554 /nfs/dbraw/zinc/14/65/54/183146554.db2.gz PVKNTEMTXCPRFE-UHFFFAOYSA-N 0 0 317.341 2.638 10 0 DFAERN CCCOC(=O)c1cccc(NC(=S)NC(=O)C(C)C)c1 ZINC000040897827 183146956 /nfs/dbraw/zinc/14/69/56/183146956.db2.gz OYFQODAGIUDREZ-UHFFFAOYSA-N 0 0 308.403 2.722 10 0 DFAERN COCc1nnc(NC(=O)/C=C/c2cccc(Cl)c2)s1 ZINC000040945459 183149697 /nfs/dbraw/zinc/14/96/97/183149697.db2.gz JDYNDSOUPLGKKX-AATRIKPKSA-N 0 0 309.778 2.990 10 0 DFAERN Cn1cc(C(=O)Nc2cccnc2)c(=O)c2cc(Cl)ccc21 ZINC000041056706 183160287 /nfs/dbraw/zinc/16/02/87/183160287.db2.gz AGZFXIWHCUZVQZ-UHFFFAOYSA-N 0 0 313.744 2.839 10 0 DFAERN COc1cccc2c(=O)c(C(=O)Nc3ncccc3C)cn(C)c12 ZINC000041056390 183160352 /nfs/dbraw/zinc/16/03/52/183160352.db2.gz VRWHURJGSZXCHK-UHFFFAOYSA-N 0 0 323.352 2.503 10 0 DFAERN CCCCC(=O)Oc1ccc2cc(C(=O)NCC)c(=O)oc2c1 ZINC000040891055 183146126 /nfs/dbraw/zinc/14/61/26/183146126.db2.gz ZHYCWFUYAJIINC-UHFFFAOYSA-N 0 0 317.341 2.638 10 0 DFAERN CN(CCOc1ccccc1)C(=O)C(C)(C)Br ZINC000041717285 183218238 /nfs/dbraw/zinc/21/82/38/183218238.db2.gz PYGBKQSXQMGZHM-UHFFFAOYSA-N 0 0 300.196 2.697 10 0 DFAERN COc1ccc(-n2nnnc2-c2ccc(N)cc2)cc1Cl ZINC000042013913 183229221 /nfs/dbraw/zinc/22/92/21/183229221.db2.gz MIQFZPYEHGHJKC-UHFFFAOYSA-N 0 0 301.737 2.574 10 0 DFAERN CC(C)[C@H](C)N(C)S(=O)(=O)c1cc(N)c(F)cc1Cl ZINC000042269532 183248682 /nfs/dbraw/zinc/24/86/82/183248682.db2.gz QSXMRXALNYFSPY-QMMMGPOBSA-N 0 0 308.806 2.726 10 0 DFAERN CCN(Cc1ccncc1)c1ncc(Br)cc1N ZINC000042515162 183278943 /nfs/dbraw/zinc/27/89/43/183278943.db2.gz XUNQWDTUOCMVFY-UHFFFAOYSA-N 0 0 307.195 2.848 10 0 DFAERN COC[C@H](C)N(C)CC(=O)c1ccc(Br)cc1 ZINC000042518875 183279439 /nfs/dbraw/zinc/27/94/39/183279439.db2.gz SCMKTFZSUBAXSA-JTQLQIEISA-N 0 0 300.196 2.599 10 0 DFAERN COc1cc(Cl)c(NC2CCS(=O)CC2)cc1OC ZINC000042336928 183255979 /nfs/dbraw/zinc/25/59/79/183255979.db2.gz IRRRSRQLLJFWND-UHFFFAOYSA-N 0 0 303.811 2.680 10 0 DFAERN NC(=S)CCN(C(=O)c1ccc(F)cc1Cl)C1CC1 ZINC000042531140 183282102 /nfs/dbraw/zinc/28/21/02/183282102.db2.gz POGAWBCKHVEQIA-UHFFFAOYSA-N 0 0 300.786 2.760 10 0 DFAERN CNC(=O)[C@H](C)Nc1nc2cc(Br)ccc2s1 ZINC000042572430 183285570 /nfs/dbraw/zinc/28/55/70/183285570.db2.gz YPQNBDCFRQMNCI-LURJTMIESA-N 0 0 314.208 2.605 10 0 DFAERN CNC(=O)[C@@H](C)n1c2ccc(Br)cc2[nH]c1=S ZINC000042572311 183285704 /nfs/dbraw/zinc/28/57/04/183285704.db2.gz ORONIWQNJPCCKL-ZCFIWIBFSA-N 0 0 314.208 2.768 10 0 DFAERN CCN(Cc1c(N)cccc1Br)[C@@H](C)COC ZINC000042737923 183303590 /nfs/dbraw/zinc/30/35/90/183303590.db2.gz KQWAXKDLDNJCQB-JTQLQIEISA-N 0 0 301.228 2.888 10 0 DFAERN [NH3+][C@@H](CCSCc1cc(Br)cs1)C(=O)[O-] ZINC000043687457 183381202 /nfs/dbraw/zinc/38/12/02/183381202.db2.gz MHUBAXSGIUFOGG-QMMMGPOBSA-N 0 0 310.238 2.546 10 0 DFAERN CCCCNC(=O)COc1c(Br)cccc1C=O ZINC000049280552 183723433 /nfs/dbraw/zinc/72/34/33/183723433.db2.gz GENHWQLYMJLGPO-UHFFFAOYSA-N 0 0 314.179 2.557 10 0 DFAERN CCOC(=O)CCNc1cc(Br)ccc1OC ZINC000049566821 183742586 /nfs/dbraw/zinc/74/25/86/183742586.db2.gz FCAASDWKBUUCCK-UHFFFAOYSA-N 0 0 302.168 2.823 10 0 DFAERN CC[C@H](C(=O)OC)[C@@](C)(O)c1ccccc1Br ZINC000052251344 183855807 /nfs/dbraw/zinc/85/58/07/183855807.db2.gz CYRNJQJHAGREOM-NOZJJQNGSA-N 0 0 301.180 2.856 10 0 DFAERN O=C1/C(=C\c2ccc(Br)cc2)N=C2SCCN12 ZINC000033984919 296312724 /nfs/dbraw/zinc/31/27/24/296312724.db2.gz POVSNMLHRUKQHN-JXMROGBWSA-N 0 0 309.188 2.735 10 0 DFAERN CCOC(=O)CC[C@H](O)c1cc(Br)ccc1F ZINC000055372451 183982835 /nfs/dbraw/zinc/98/28/35/183982835.db2.gz NFJSVGNOBVTAFZ-NSHDSACASA-N 0 0 305.143 2.965 10 0 DFAERN CCOC(=O)[C@H]1CCCCN1c1nc(Cl)c2c(n1)CCCC2 ZINC000057345781 184034208 /nfs/dbraw/zinc/03/42/08/184034208.db2.gz MGHGRNGEFMIDEU-CYBMUJFWSA-N 0 0 323.824 2.931 10 0 DFAERN NC(=S)C1CCN(C(=O)c2c(F)cccc2Cl)CC1 ZINC000057629835 184042793 /nfs/dbraw/zinc/04/27/93/184042793.db2.gz OWVXSRNYXBPLPR-UHFFFAOYSA-N 0 0 300.786 2.617 10 0 DFAERN CC(C)[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(N)=S ZINC000057632717 184042923 /nfs/dbraw/zinc/04/29/23/184042923.db2.gz KLDZFOUYSCTGRG-JTQLQIEISA-N 0 0 304.337 2.746 10 0 DFAERN CC(C)[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(N)=S ZINC000057632720 184043202 /nfs/dbraw/zinc/04/32/02/184043202.db2.gz KLDZFOUYSCTGRG-SNVBAGLBSA-N 0 0 304.337 2.746 10 0 DFAERN CCCNC(=O)[C@@H](C)Oc1ccc(C=O)cc1Br ZINC000058615363 184125207 /nfs/dbraw/zinc/12/52/07/184125207.db2.gz RXNSIJVYKSOWOL-SECBINFHSA-N 0 0 314.179 2.555 10 0 DFAERN C[NH2+]C(C)(C)C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)[O-] ZINC000061318072 184168091 /nfs/dbraw/zinc/16/80/91/184168091.db2.gz NAHYZGMGJKXMPI-UHFFFAOYSA-N 0 0 305.161 2.628 10 0 DFAERN CC[C@@H](C)N(CCOC)C(=O)c1ccc(Br)cn1 ZINC000061874453 184191522 /nfs/dbraw/zinc/19/15/22/184191522.db2.gz LZVROEQJFITOQD-SNVBAGLBSA-N 0 0 315.211 2.731 10 0 DFAERN CN(CCNc1ccc(Br)cc1)Cc1nccn1C ZINC000062327346 184230796 /nfs/dbraw/zinc/23/07/96/184230796.db2.gz CSJFCTSPJMNRMB-UHFFFAOYSA-N 0 0 323.238 2.727 10 0 DFAERN Nc1c(Br)cccc1-c1nc(-c2cnccn2)no1 ZINC000062826744 184254709 /nfs/dbraw/zinc/25/47/09/184254709.db2.gz LOECRSOSMUFLQU-UHFFFAOYSA-N 0 0 318.134 2.538 10 0 DFAERN Nc1ccc(NC(=O)C[S@@](=O)C2CCCC2)c(Cl)c1 ZINC000062830320 184255240 /nfs/dbraw/zinc/25/52/40/184255240.db2.gz WRENKEDLMHTRAZ-IBGZPJMESA-N 0 0 300.811 2.552 10 0 DFAERN CCOC(=O)CCN(C(=O)/C=C/c1cccc(OC)c1)C1CC1 ZINC000064382493 184296105 /nfs/dbraw/zinc/29/61/05/184296105.db2.gz XRLGSJRQUPWAAL-JXMROGBWSA-N 0 0 317.385 2.653 10 0 DFAERN CCNC(=O)[C@H]1CN(C(=O)c2cccs2)CC12CCCCC2 ZINC000065266246 184319276 /nfs/dbraw/zinc/31/92/76/184319276.db2.gz UKOYVSKKFDEXCI-CYBMUJFWSA-N 0 0 320.458 2.907 10 0 DFAERN O=S(=O)(c1ccc(-c2ccc(O)c(F)c2)cc1)N1CCCC1 ZINC000065341245 184325217 /nfs/dbraw/zinc/32/52/17/184325217.db2.gz BZQFHPHABYLKDP-UHFFFAOYSA-N 0 0 321.373 2.983 10 0 DFAERN O=S(=O)(c1ccc(-c2cncc(O)c2)cc1)N1CCCCC1 ZINC000065339716 184325570 /nfs/dbraw/zinc/32/55/70/184325570.db2.gz MKQNPFRQOMBDME-UHFFFAOYSA-N 0 0 318.398 2.629 10 0 DFAERN O=S(=O)(c1ccc(-c2cc(O)cc(F)c2)cc1)N1CCCC1 ZINC000065341248 184325715 /nfs/dbraw/zinc/32/57/15/184325715.db2.gz BIBDIPTUXSTYJP-UHFFFAOYSA-N 0 0 321.373 2.983 10 0 DFAERN CCOC(=O)N1CCCC[C@@H]1CCNC(=O)OC(C)(C)C ZINC000616611587 399489378 /nfs/dbraw/zinc/48/93/78/399489378.db2.gz FGRSCJDLSAAWBT-GFCCVEGCSA-N 0 0 300.399 2.912 10 0 DFAERN Nc1cc(I)ccc1OC(F)(F)F ZINC000616576612 399486616 /nfs/dbraw/zinc/48/66/16/399486616.db2.gz WDNXHLGFOPMJQH-UHFFFAOYSA-N 0 0 303.021 2.772 10 0 DFAERN O=S(=O)(c1ccccc1)N1CC[C@@H](CCO)c2ccccc21 ZINC000616589335 399487235 /nfs/dbraw/zinc/48/72/35/399487235.db2.gz YDEZZTFHCPQHPE-AWEZNQCLSA-N 0 0 317.410 2.752 10 0 DFAERN CCOC(=O)N1CCOC[C@@H](c2ccnc3ccccc32)C1 ZINC000616598903 399487637 /nfs/dbraw/zinc/48/76/37/399487637.db2.gz VCWXMVRKQXYTHU-ZDUSSCGKSA-N 0 0 300.358 2.807 10 0 DFAERN CS(=O)(=O)N1CCC[C@@H](c2ccc3cnccc3c2)CC1 ZINC000616629074 399491691 /nfs/dbraw/zinc/49/16/91/399491691.db2.gz PVOISCVXZSLQLL-CYBMUJFWSA-N 0 0 304.415 2.764 10 0 DFAERN CS(=O)(=O)N1CCCC[C@@H](c2ccc3ccncc3c2)C1 ZINC000616629374 399491902 /nfs/dbraw/zinc/49/19/02/399491902.db2.gz IYHZQTYAODSGOQ-OAHLLOKOSA-N 0 0 304.415 2.764 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCC[C@@H]1c1cccnc1N ZINC000616614424 399490128 /nfs/dbraw/zinc/49/01/28/399490128.db2.gz FKESXQQDEZYPCY-CQSZACIVSA-N 0 0 320.437 2.716 10 0 DFAERN CCOC(=O)N1CCCCC[C@@H]1CNC(=O)OC(C)(C)C ZINC000616622182 399490799 /nfs/dbraw/zinc/49/07/99/399490799.db2.gz LURVYLWJPNZYIW-GFCCVEGCSA-N 0 0 300.399 2.912 10 0 DFAERN CS(=O)(=O)N1CCC[C@@H](c2cccc3cccnc32)CC1 ZINC000616627755 399491394 /nfs/dbraw/zinc/49/13/94/399491394.db2.gz HDLWFPPBDHRXGH-CYBMUJFWSA-N 0 0 304.415 2.764 10 0 DFAERN CS(=O)(=O)N1CCC[C@@H](c2cnc3ccccc3c2)CC1 ZINC000616630472 399492930 /nfs/dbraw/zinc/49/29/30/399492930.db2.gz ZERVTKFJVNRHPS-CYBMUJFWSA-N 0 0 304.415 2.764 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@@H]1c1ccc(CCO)cc1 ZINC000616638971 399493696 /nfs/dbraw/zinc/49/36/96/399493696.db2.gz PIXBKRNSYHGFHC-OAHLLOKOSA-N 0 0 307.390 2.530 10 0 DFAERN CCOC(=O)N1CCOCC[C@H]1c1ccc2nnccc2c1 ZINC000616657966 399494920 /nfs/dbraw/zinc/49/49/20/399494920.db2.gz OIQZOBJGXIEPMV-HNNXBMFYSA-N 0 0 301.346 2.550 10 0 DFAERN CCOC(=O)c1cccc([C@H]2CN(C(=O)OCC)CCCO2)c1 ZINC000616651919 399495282 /nfs/dbraw/zinc/49/52/82/399495282.db2.gz LUPSWKHULALXLO-OAHLLOKOSA-N 0 0 321.373 2.783 10 0 DFAERN CCOC(=O)c1cccc([C@H]2CCN(C(=O)OCC)CCO2)c1 ZINC000616666345 399496223 /nfs/dbraw/zinc/49/62/23/399496223.db2.gz PBRIKCBMCGDLKU-OAHLLOKOSA-N 0 0 321.373 2.783 10 0 DFAERN CCOC(=O)c1ccc([C@H]2CCN(C(=O)OCC)CCO2)cc1 ZINC000616666450 399496556 /nfs/dbraw/zinc/49/65/56/399496556.db2.gz SJMYWARTDCNGBF-OAHLLOKOSA-N 0 0 321.373 2.783 10 0 DFAERN OCCN1CC[C@@H](c2cc3ccccc3nn2)c2ccccc21 ZINC000616674214 399496899 /nfs/dbraw/zinc/49/68/99/399496899.db2.gz GMAIBHVLDWKXMX-OAHLLOKOSA-N 0 0 305.381 2.964 10 0 DFAERN CNc1ccc([C@@H]2Cc3ccccc3N(S(C)(=O)=O)C2)cc1 ZINC000616674873 399496935 /nfs/dbraw/zinc/49/69/35/399496935.db2.gz YLVAQUBWXFBXEB-OAHLLOKOSA-N 0 0 316.426 2.834 10 0 DFAERN CC(=O)[C@@H]1Cc2ccccc2N(CCNC(=O)OC(C)(C)C)C1 ZINC000616672905 399496991 /nfs/dbraw/zinc/49/69/91/399496991.db2.gz PSIQGEJZKIWRLR-OAHLLOKOSA-N 0 0 318.417 2.779 10 0 DFAERN NC(=O)N1C[C@H](c2cc3ccccc3nn2)Cc2ccccc21 ZINC000616673771 399497160 /nfs/dbraw/zinc/49/71/60/399497160.db2.gz RZCGGXMPNBGWHS-CQSZACIVSA-N 0 0 304.353 2.855 10 0 DFAERN CC(C)(C)OC(=O)N1CCc2ccccc2[C@@H]1c1cnno1 ZINC000616676184 399497436 /nfs/dbraw/zinc/49/74/36/399497436.db2.gz JPPJOEAYEMKEHF-CQSZACIVSA-N 0 0 301.346 2.952 10 0 DFAERN COC(=O)N1CCc2ccccc2[C@H]1CNC(=O)OC(C)(C)C ZINC000616679956 399497483 /nfs/dbraw/zinc/49/74/83/399497483.db2.gz SZLJHKVKVUDWCL-CQSZACIVSA-N 0 0 320.389 2.877 10 0 DFAERN COc1cccc([C@@H]2CN(S(C)(=O)=O)c3ccccc3N2)c1 ZINC000616679263 399497890 /nfs/dbraw/zinc/49/78/90/399497890.db2.gz DOTWNDKAQBRGSJ-HNNXBMFYSA-N 0 0 318.398 2.628 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@@H](c2cc3ccccc3nn2)C1 ZINC000616645083 399494427 /nfs/dbraw/zinc/49/44/27/399494427.db2.gz XVDJSFWCVBODRD-OAHLLOKOSA-N 0 0 315.373 2.938 10 0 DFAERN CC(C)(C)OC(=O)N1CCCOC[C@H]1c1ccc(CCO)cc1 ZINC000616648638 399494574 /nfs/dbraw/zinc/49/45/74/399494574.db2.gz SYKPUJOXIKBHFM-INIZCTEOSA-N 0 0 321.417 2.920 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@H](c2ccc3ccnnc3c2)C1 ZINC000616643059 399494605 /nfs/dbraw/zinc/49/46/05/399494605.db2.gz RZKRSHCXXPEIAG-HNNXBMFYSA-N 0 0 315.373 2.938 10 0 DFAERN CC(=O)N1CCN[C@@H](c2ccc(NC(=O)OC(C)(C)C)cc2)C1 ZINC000616652282 399494842 /nfs/dbraw/zinc/49/48/42/399494842.db2.gz DCPQUFLPPYUCSM-OAHLLOKOSA-N 0 0 319.405 2.526 10 0 DFAERN CC(C)(C)OC(=O)N1CCCO[C@@H](c2ccccc2CO)C1 ZINC000616652194 399494877 /nfs/dbraw/zinc/49/48/77/399494877.db2.gz UMFNBGSKOCQNOJ-OAHLLOKOSA-N 0 0 307.390 2.877 10 0 DFAERN CC(=O)Nc1ccc([C@H]2Cc3ccccc3N(C(N)=O)C2)cc1 ZINC000616689736 399499680 /nfs/dbraw/zinc/49/96/80/399499680.db2.gz MESPCPFWHWASKX-HNNXBMFYSA-N 0 0 309.369 2.870 10 0 DFAERN COC(=O)N1c2ccccc2NC[C@@H]1c1ccc(C(N)=O)cc1 ZINC000616691877 399499958 /nfs/dbraw/zinc/49/99/58/399499958.db2.gz RDYVEWGQVWANQZ-OAHLLOKOSA-N 0 0 311.341 2.525 10 0 DFAERN CC(=O)N1CCc2ccccc2[C@@H]1S(=O)(=O)c1ccccc1 ZINC000616691747 399499988 /nfs/dbraw/zinc/49/99/88/399499988.db2.gz MXHQUZKRQKOMCJ-KRWDZBQOSA-N 0 0 315.394 2.564 10 0 DFAERN CCOC(=O)N1CCO[C@H](c2cnnc3ccccc32)CC1 ZINC000616686987 399498894 /nfs/dbraw/zinc/49/88/94/399498894.db2.gz OITMJXBDRYWBJV-HNNXBMFYSA-N 0 0 301.346 2.550 10 0 DFAERN NC(=O)N1C[C@@H](c2cc3ccccc3nn2)Cc2ccccc21 ZINC000616691103 399499645 /nfs/dbraw/zinc/49/96/45/399499645.db2.gz RZCGGXMPNBGWHS-AWEZNQCLSA-N 0 0 304.353 2.855 10 0 DFAERN CCOC(=O)CCc1oc(C(=O)CC)c(C)c1C(=O)OCC ZINC000504242507 257132204 /nfs/dbraw/zinc/13/22/04/257132204.db2.gz JYJCQPKLHPXHPJ-UHFFFAOYSA-N 0 0 310.346 2.853 10 0 DFAERN C[C@]12CC[C@@H]3[C@H](C=C[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@H]1[C@H]1C[C@H]1C2=O ZINC000256435672 257104297 /nfs/dbraw/zinc/10/42/97/257104297.db2.gz IYCDFUCBUZDDIU-WKHQLCNVSA-N 0 0 316.441 2.706 10 0 DFAERN CCO[C@@H]1CC[N@H+](Cc2ccc(F)cc2)[C@H]1Cc1cnn(C)c1 ZINC000503719143 257208725 /nfs/dbraw/zinc/20/87/25/257208725.db2.gz ZFVSPCWWIOQHOI-ZWKOTPCHSA-N 0 0 317.408 2.781 10 0 DFAERN Cc1sc(NC(=O)Cn2c(Cl)cncc2=O)c(C)c1C ZINC000408525008 257254373 /nfs/dbraw/zinc/25/43/73/257254373.db2.gz GYUZWBPOAKDIPM-UHFFFAOYSA-N 0 0 311.794 2.522 10 0 DFAERN CN(C[C@H]1CN(Cc2ccccc2)CCO1)C(=O)OC(C)(C)C ZINC000306376173 543063458 /nfs/dbraw/zinc/06/34/58/543063458.db2.gz VJOVZTLHPIJFNX-INIZCTEOSA-N 0 0 320.433 2.754 10 0 DFAERN Cc1ccc(F)cc1S(=O)(=O)N1CCCc2c(N)cccc21 ZINC000261956201 292123365 /nfs/dbraw/zinc/12/33/65/292123365.db2.gz NXOCSMVOCXLWPI-UHFFFAOYSA-N 0 0 320.389 2.858 10 0 DFAERN C[C@@H]1CCC[C@@H](NC(=O)CN2CCCc3c(N)cccc32)[C@@H]1C ZINC000261784365 146276335 /nfs/dbraw/zinc/27/63/35/146276335.db2.gz SKGZIYNEFXJLTG-CKEIUWERSA-N 0 0 315.461 2.962 10 0 DFAERN C[C@@H]1CCC[C@H](C)N1C(=O)CN1CCCc2c(N)cccc21 ZINC000261940180 146305644 /nfs/dbraw/zinc/30/56/44/146305644.db2.gz KZRVWUUQJRNIDJ-OKILXGFUSA-N 0 0 301.434 2.811 10 0 DFAERN Nc1cccc2c1CCCN2S(=O)(=O)Cc1ccc(F)cc1 ZINC000261964753 146311722 /nfs/dbraw/zinc/31/17/22/146311722.db2.gz PFAFLIUMDAANDC-UHFFFAOYSA-N 0 0 320.389 2.691 10 0 DFAERN COc1ccc([C@@H](C)[N@H+](C)CC(=O)[O-])c(Br)c1 ZINC000263395060 286354094 /nfs/dbraw/zinc/35/40/94/286354094.db2.gz GIEGCBNLZVFMRL-MRVPVSSYSA-N 0 0 302.168 2.535 10 0 DFAERN Cc1nc(CN(C)C(=O)N[C@@H]2CCO[C@@H](C3CC3)C2)cs1 ZINC000130555545 196090951 /nfs/dbraw/zinc/09/09/51/196090951.db2.gz LKQXUKMFUVOBBE-TZMCWYRMSA-N 0 0 309.435 2.551 10 0 DFAERN Cc1c(CNc2ccccc2Cl)cnc2nc(N)nc(N)c12 ZINC000000007637 425530123 /nfs/dbraw/zinc/53/01/23/425530123.db2.gz KJZRLZPNYSLYNT-UHFFFAOYSA-N 0 0 314.780 2.763 10 0 DFAERN CC1CCC(NS(=O)(=O)c2cccc3nsnc32)CC1 ZINC000000212974 425544721 /nfs/dbraw/zinc/54/47/21/425544721.db2.gz NSFBGLNFMWEKRS-UHFFFAOYSA-N 0 0 311.432 2.548 10 0 DFAERN COc1ccc([C@H]2Oc3cc(OC)cc(OC)c3C[C@@H]2O)cc1 ZINC000009186843 425682388 /nfs/dbraw/zinc/68/23/88/425682388.db2.gz NMLBREXWQRPOJH-MAUKXSAKSA-N 0 0 316.353 2.750 10 0 DFAERN Cc1cccc(NC(=O)CNC(=O)Cc2cccs2)c1C ZINC000015535232 425783977 /nfs/dbraw/zinc/78/39/77/425783977.db2.gz IDJOFUQJEZHDBJ-UHFFFAOYSA-N 0 0 302.399 2.662 10 0 DFAERN Cc1nn2c(nc(COc3ccc(Cl)cc3)cc2=O)s1 ZINC000013367564 425753660 /nfs/dbraw/zinc/75/36/60/425753660.db2.gz LNCDSKFUKAAWSW-UHFFFAOYSA-N 0 0 307.762 2.692 10 0 DFAERN C[C@]12CC[C@H]3[C@@H](CC=C4[C@H](O)CCC[C@@]43CO)[C@@H]1CCC2=O ZINC000013470369 425754909 /nfs/dbraw/zinc/75/49/09/425754909.db2.gz HGXZNIOSVPOXRE-ZEHJPDPISA-N 0 0 304.430 2.852 10 0 DFAERN CCCC(CCC)C(=O)OCc1ccc(S(N)(=O)=O)cc1 ZINC000013471991 425754997 /nfs/dbraw/zinc/75/49/97/425754997.db2.gz MSITXBOMUACCFV-UHFFFAOYSA-N 0 0 313.419 2.594 10 0 in-vivo DFAERN COc1cc(C(=O)CCc2ccncc2)cc(OC)c1OC ZINC000013602105 425757366 /nfs/dbraw/zinc/75/73/66/425757366.db2.gz FNCRXKQERXAIMC-UHFFFAOYSA-N 0 0 301.342 2.923 10 0 DFAERN CC(=O)Nc1ccc(Oc2ccc(CS(C)(=O)=O)cc2)cc1 ZINC000026175876 425810624 /nfs/dbraw/zinc/81/06/24/425810624.db2.gz SCKWOVSLAYXHQE-UHFFFAOYSA-N 0 0 319.382 2.982 10 0 DFAERN CC(C)N(C[C@@H](O)c1cc(O)cc(O)c1)c1ccc(O)cc1 ZINC000034187924 425842627 /nfs/dbraw/zinc/84/26/27/425842627.db2.gz OJVMEPTWKHZYNS-QGZVFWFLSA-N 0 0 303.358 2.752 10 0 DFAERN CC[C@@H](C)NC(=O)[C@@H]1CCN(c2ccc(F)c(Cl)c2)C1=O ZINC000037573564 425848648 /nfs/dbraw/zinc/84/86/48/425848648.db2.gz GFQXVHCALMBBLV-KOLCDFICSA-N 0 0 312.772 2.747 10 0 DFAERN Cc1nc(C(C)C)oc1CSc1nnnn1C[C@H]1CCCO1 ZINC000333020840 268369530 /nfs/dbraw/zinc/36/95/30/268369530.db2.gz DWHLFNKEWNPQEI-LLVKDONJSA-N 0 0 323.422 2.564 10 0 DFAERN CC1(C)CN(C(=O)c2cnn3ncccc23)C[C@H]1c1ccccc1 ZINC000333043912 268370449 /nfs/dbraw/zinc/37/04/49/268370449.db2.gz PBBYKAPJXCLANU-INIZCTEOSA-N 0 0 320.396 2.995 10 0 DFAERN CC(C)n1c([C@@H]2OCC[C@@H]2C)nnc1N1C[C@@H](C)O[C@@H](C)C1 ZINC000333059814 268372159 /nfs/dbraw/zinc/37/21/59/268372159.db2.gz DONVGIIPAKJCNW-IGQOVBAYSA-N 0 0 308.426 2.570 10 0 DFAERN Cc1csc(C(C)(C)NC(=O)c2ccnc3[nH]c(C)nc32)n1 ZINC000333114808 268375546 /nfs/dbraw/zinc/37/55/46/268375546.db2.gz GDKUCJMGYWYVNY-UHFFFAOYSA-N 0 0 315.402 2.696 10 0 DFAERN CCC[C@H]1CN(c2nnc([C@@H]3CCCO3)n2C(C)C)CCO1 ZINC000333218318 268383918 /nfs/dbraw/zinc/38/39/18/268383918.db2.gz LQEVNCMHSYKEOR-KBPBESRZSA-N 0 0 308.426 2.716 10 0 DFAERN Cc1nc2c(nccc2C(=O)NCCO[C@H]2CCCC[C@@H]2C)[nH]1 ZINC000333247880 268386057 /nfs/dbraw/zinc/38/60/57/268386057.db2.gz JRUFMTCASVZRII-FZMZJTMJSA-N 0 0 316.405 2.591 10 0 DFAERN CO[C@]1(C)C[C@@H](N(C)C(=O)c2ccnc3[nH]c(C)nc32)C1(C)C ZINC000333260844 268387075 /nfs/dbraw/zinc/38/70/75/268387075.db2.gz MBACFRKQDVVTKQ-SJKOYZFVSA-N 0 0 316.405 2.542 10 0 DFAERN Cc1c([C@H]2OCC[C@@H]2C(=O)Nc2ccc3cc[nH]c3c2)cnn1C ZINC000333354268 268393031 /nfs/dbraw/zinc/39/30/31/268393031.db2.gz WJKDYTNZXDRTON-YOEHRIQHSA-N 0 0 324.384 2.926 10 0 DFAERN COCC1CCC(NC(=O)N2C[C@@]3(CCCO3)[C@@H]2C(C)C)CC1 ZINC000334122375 268430191 /nfs/dbraw/zinc/43/01/91/268430191.db2.gz MJSOOULWVOYPNB-OBQMCRIKSA-N 0 0 324.465 2.791 10 0 DFAERN CN(C)c1nc2ccc(NC(=O)C[C@H]3CCCCO3)cc2o1 ZINC000158910461 425950387 /nfs/dbraw/zinc/95/03/87/425950387.db2.gz HRVVCHZQSYTLBE-GFCCVEGCSA-N 0 0 303.362 2.792 10 0 DFAERN COc1cc(I)nc(-c2ccccn2)c1 ZINC000035653906 277380744 /nfs/dbraw/zinc/38/07/44/277380744.db2.gz SBTZWWMXVLIIQU-UHFFFAOYSA-N 0 0 312.110 2.757 10 0 DFAERN O=C1c2ccccc2C(=O)N1Cc1ccc(Br)nc1 ZINC000146187128 426258623 /nfs/dbraw/zinc/25/86/23/426258623.db2.gz KZIXQYHLMWBJLR-UHFFFAOYSA-N 0 0 317.142 2.640 10 0 DFAERN COC(=O)c1cc(CN(C)C(=O)OC(C)(C)C)cc(OC)c1 ZINC000148415626 426259524 /nfs/dbraw/zinc/25/95/24/426259524.db2.gz DPPULDBCKFURFV-UHFFFAOYSA-N 0 0 309.362 2.849 10 0 DFAERN O=C(NC[C@H]1CC=CCC1)N1CC[C@H](Oc2ccncc2)C1 ZINC000152828703 426356085 /nfs/dbraw/zinc/35/60/85/426356085.db2.gz PTKFOJXSCPUVKI-HOCLYGCPSA-N 0 0 301.390 2.601 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(OCC(=O)c2ccc[nH]2)CC1 ZINC000095083587 426363797 /nfs/dbraw/zinc/36/37/97/426363797.db2.gz CQFKXHKSMJJWLU-UHFFFAOYSA-N 0 0 308.378 2.614 10 0 DFAERN CC(C)(C)OC(=O)NC[C@H]1CCCN(CC(=O)c2ccco2)C1 ZINC000095087593 426364145 /nfs/dbraw/zinc/36/41/45/426364145.db2.gz ILRUKRPSABJZQE-CYBMUJFWSA-N 0 0 322.405 2.699 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](C[S@](=O)c2nccs2)C1 ZINC000095084374 426364456 /nfs/dbraw/zinc/36/44/56/426364456.db2.gz QOCFGAUSCNOVRI-CFMSYZGJSA-N 0 0 316.448 2.508 10 0 DFAERN CC(C)(C)OC(=O)N1CCCC[C@@H]1C[S@](=O)c1ccccn1 ZINC000095086790 426364513 /nfs/dbraw/zinc/36/45/13/426364513.db2.gz ROBBPSZDNSHDBL-MCMMXHMISA-N 0 0 324.446 2.979 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](OCC(=O)c2ccccn2)C1 ZINC000095084593 426364729 /nfs/dbraw/zinc/36/47/29/426364729.db2.gz FVSQQPVHJHDKFG-CYBMUJFWSA-N 0 0 320.389 2.680 10 0 DFAERN Cc1ccc(Cn2c3ccccc3nc2N2CC[C@H](O)C2)cc1 ZINC000095090055 426365471 /nfs/dbraw/zinc/36/54/71/426365471.db2.gz DYLBAOKPMCEUIO-INIZCTEOSA-N 0 0 307.397 2.964 10 0 DFAERN CC(C)(C)OC(=O)NCC1CCN(c2ncccc2O)CC1 ZINC000095087864 426365933 /nfs/dbraw/zinc/36/59/33/426365933.db2.gz FDRIAODMSFYMLU-UHFFFAOYSA-N 0 0 307.394 2.528 10 0 DFAERN Cc1ccnc([S@@](=O)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1 ZINC000095090339 426365972 /nfs/dbraw/zinc/36/59/72/426365972.db2.gz QCNKDJUECRWACR-XUSGNXJCSA-N 0 0 310.419 2.507 10 0 DFAERN Cc1nccnc1N1CCCC[C@H]1CNC(=O)OC(C)(C)C ZINC000095090576 426366022 /nfs/dbraw/zinc/36/60/22/426366022.db2.gz GTPLWFUSNBFPMW-ZDUSSCGKSA-N 0 0 306.410 2.669 10 0 DFAERN CC(C)(C)OC(=O)N1CCC2(CNC(=O)[C@H]2CC2CC2)CC1 ZINC000096032344 426389937 /nfs/dbraw/zinc/38/99/37/426389937.db2.gz HJKTWRQXNLZLKK-CYBMUJFWSA-N 0 0 308.422 2.550 10 0 DFAERN CCOC(=O)C(O)=C(C)C(=O)c1cccc(C(F)(F)F)c1 ZINC000100026290 426480392 /nfs/dbraw/zinc/48/03/92/426480392.db2.gz PDKNURRLZQPCIO-QMMMGPOBSA-N 0 0 302.248 2.656 10 0 DFAERN CN(C)C(=O)C[S@](=O)Cc1ccc(-c2cccs2)cc1 ZINC000219750441 426573705 /nfs/dbraw/zinc/57/37/05/426573705.db2.gz VRYGQRWKVWIFOK-HXUWFJFHSA-N 0 0 307.440 2.752 10 0 DFAERN Cc1cc(NS(=O)(=O)c2ccccc2)cc2sc(N)nc21 ZINC000226314566 426620298 /nfs/dbraw/zinc/62/02/98/426620298.db2.gz WDDJVYJOECOMDJ-UHFFFAOYSA-N 0 0 319.411 2.988 10 0 DFAERN Cc1cc([C@@H]2CN=C3c4ccccc4NC(=O)N3C2)ccc1N ZINC000216180857 426558677 /nfs/dbraw/zinc/55/86/77/426558677.db2.gz FOZJFNWWJRNWLC-CYBMUJFWSA-N 0 0 306.369 2.969 10 0 DFAERN C[C@H]1CCc2nc(NC(=O)c3cnn4ncccc34)sc2C1 ZINC000333457269 271375471 /nfs/dbraw/zinc/37/54/71/271375471.db2.gz OUEUWEKGYKAIDO-VIFPVBQESA-N 0 0 313.386 2.563 10 0 DFAERN CC(C)n1c([C@@H]2COCCO2)nnc1N1CCCC[C@H](C)C1 ZINC000333694133 271385874 /nfs/dbraw/zinc/38/58/74/271385874.db2.gz MXOJUGBDYBBEMX-KBPBESRZSA-N 0 0 308.426 2.573 10 0 DFAERN FC(F)(F)C(F)(F)c1noc(-c2cnn3c2CCCC3)n1 ZINC000333694169 271385897 /nfs/dbraw/zinc/38/58/97/271385897.db2.gz MYPURUBDXRFHEX-UHFFFAOYSA-N 0 0 308.210 2.924 10 0 DFAERN CCOC(=O)N(CCNC(=O)OC(C)(C)C)Cc1ccco1 ZINC000253564871 427216200 /nfs/dbraw/zinc/21/62/00/427216200.db2.gz HAGYSESNVRCQQZ-UHFFFAOYSA-N 0 0 312.366 2.763 10 0 DFAERN COC1(CNC(=O)N2C[C@]3(CCCO3)[C@H]2C(C)C)CCCC1 ZINC000334095897 271424172 /nfs/dbraw/zinc/42/41/72/271424172.db2.gz RUYYREQQKVKKGV-RHSMWYFYSA-N 0 0 310.438 2.545 10 0 DFAERN COC1(CNC(=O)N2C[C@@]3(CCCO3)[C@@H]2C(C)C)CCCC1 ZINC000334095899 271424427 /nfs/dbraw/zinc/42/44/27/271424427.db2.gz RUYYREQQKVKKGV-YOEHRIQHSA-N 0 0 310.438 2.545 10 0 DFAERN c1cc(CN2CC(c3nc(Cc4cccnc4)no3)C2)cs1 ZINC000253409926 427204276 /nfs/dbraw/zinc/20/42/76/427204276.db2.gz MPNCUOFLKREBJD-UHFFFAOYSA-N 0 0 312.398 2.716 10 0 DFAERN Cc1ccnc(NC(=O)Nc2csc(-c3ccncc3)n2)n1 ZINC000255003987 427233500 /nfs/dbraw/zinc/23/35/00/427233500.db2.gz IBKFMDVTTQENLC-UHFFFAOYSA-N 0 0 312.358 2.948 10 0 DFAERN CC(C)CNC(=O)N1CCCCCCN(C)C(=O)[C@@H]2CCC[C@@H]21 ZINC000257184452 427305504 /nfs/dbraw/zinc/30/55/04/427305504.db2.gz UQCJTEDKIVLUAN-CVEARBPZSA-N 0 0 323.481 2.855 10 0 DFAERN CC[C@H](C)c1nnc(N2CCOC[C@@H]2C)n1C[C@@H]1CCCCO1 ZINC000329724019 287792756 /nfs/dbraw/zinc/79/27/56/287792756.db2.gz FTADFQFMDSFFQF-KKUMJFAQSA-N 0 0 322.453 2.586 10 0 DFAERN CCOC(=O)c1ccc(N2C(=O)[C@H]3CC[C@@H](C)C[C@@H]3C2=O)cc1 ZINC000100394363 276298948 /nfs/dbraw/zinc/29/89/48/276298948.db2.gz HATHUEWNBMABDW-UGFHNGPFSA-N 0 0 315.369 2.789 10 0 DFAERN COC(=O)Cc1ccc(OC(F)(F)F)c(N)c1C(F)(F)F ZINC000575638387 430087718 /nfs/dbraw/zinc/08/77/18/430087718.db2.gz SIUZQHAMSYDTLQ-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN O=Cc1cc(I)cc(OC(F)F)c1F ZINC000575660226 430088046 /nfs/dbraw/zinc/08/80/46/430088046.db2.gz VZRJQVVBECNYRZ-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN CCOc1cc(I)cc(OCC)c1C#N ZINC000575651456 430088095 /nfs/dbraw/zinc/08/80/95/430088095.db2.gz ZNMUFGBYNYMBAL-UHFFFAOYSA-N 0 0 317.126 2.960 10 0 DFAERN OCc1c(F)c(I)ccc1OC(F)F ZINC000575659080 430088104 /nfs/dbraw/zinc/08/81/04/430088104.db2.gz AULVOGQLDXVUQT-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN Oc1c(I)cc(F)cc1OC(F)F ZINC000575659689 430088636 /nfs/dbraw/zinc/08/86/36/430088636.db2.gz IVWVFVFIHFRXLT-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN COc1cc(OC(F)F)cc(O)c1I ZINC000575661422 430088747 /nfs/dbraw/zinc/08/87/47/430088747.db2.gz GDTMBPQZKZZJGJ-UHFFFAOYSA-N 0 0 316.041 2.607 10 0 DFAERN O=Cc1cc(F)c(OC(F)F)cc1I ZINC000575658721 430088990 /nfs/dbraw/zinc/08/89/90/430088990.db2.gz HZVVMMXSCYJPFP-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN Cc1cc(I)c(O)cc1OC(F)F ZINC000575663584 430089713 /nfs/dbraw/zinc/08/97/13/430089713.db2.gz BUAMLOJOWPGEKX-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN Cc1cc(O)cc(OC(F)F)c1I ZINC000575663764 430090012 /nfs/dbraw/zinc/09/00/12/430090012.db2.gz LITMZEWRLGDNIA-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN Cc1cc(OC(F)F)cc(I)c1O ZINC000575663818 430090550 /nfs/dbraw/zinc/09/05/50/430090550.db2.gz NONDIZOYSDDAOG-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN NC(=O)c1c(OC(F)F)ccc(Cl)c1Br ZINC000575676361 430091046 /nfs/dbraw/zinc/09/10/46/430091046.db2.gz HPIUHJIHSAOIQA-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN COc1c(CO)cc(I)cc1C(F)F ZINC000575670657 430091282 /nfs/dbraw/zinc/09/12/82/430091282.db2.gz ILDZYGCGIKBLPW-UHFFFAOYSA-N 0 0 314.069 2.730 10 0 DFAERN NS(=O)(=O)c1cc(Cl)c(Br)cc1C(F)F ZINC000575677090 430091566 /nfs/dbraw/zinc/09/15/66/430091566.db2.gz LBBRAXYMCMWZIL-UHFFFAOYSA-N 0 0 320.542 2.688 10 0 DFAERN NC(=O)c1cc(Br)cc(Cl)c1OC(F)F ZINC000575678224 430091894 /nfs/dbraw/zinc/09/18/94/430091894.db2.gz VIVHWMFQHQINRN-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN CCOC(=O)c1cc(OC(F)F)c(Br)cc1O ZINC000575699039 430094529 /nfs/dbraw/zinc/09/45/29/430094529.db2.gz AXLQHWRXTUVBDS-UHFFFAOYSA-N 0 0 311.078 2.933 10 0 DFAERN CCOC(=O)c1cc(O)cc(Br)c1OC(F)F ZINC000575700579 430095530 /nfs/dbraw/zinc/09/55/30/430095530.db2.gz UUCRXNHZILVOBU-UHFFFAOYSA-N 0 0 311.078 2.933 10 0 DFAERN Cc1c(N)cc(I)cc1Br ZINC000575720763 430096780 /nfs/dbraw/zinc/09/67/80/430096780.db2.gz SCKXFSDJGVZSMA-UHFFFAOYSA-N 0 0 311.948 2.944 10 0 DFAERN COC(=O)Cc1cc(Br)cc(O)c1C(F)(F)F ZINC000575712402 430096990 /nfs/dbraw/zinc/09/69/90/430096990.db2.gz KZTGRWQJCRDKQC-UHFFFAOYSA-N 0 0 313.069 2.889 10 0 DFAERN COC(=O)Cc1c(Br)c(O)ccc1C(F)(F)F ZINC000575712662 430097214 /nfs/dbraw/zinc/09/72/14/430097214.db2.gz MRLXNWHAPVJDOB-UHFFFAOYSA-N 0 0 313.069 2.889 10 0 DFAERN COC(=O)c1ccc(OC(F)F)c(OC(F)(F)F)c1N ZINC000575728737 430098079 /nfs/dbraw/zinc/09/80/79/430098079.db2.gz HALJSWLZIRYTQS-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN Nc1ccc(I)c(O)c1C(F)(F)F ZINC000575728293 430098525 /nfs/dbraw/zinc/09/85/25/430098525.db2.gz MQJAPBRQOPPQIN-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN COc1c(I)ccc(N)c1C(F)(F)F ZINC000575728506 430098582 /nfs/dbraw/zinc/09/85/82/430098582.db2.gz UANNPCDVNZCXNY-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN COC(=O)Cc1ccc(Br)c(N)c1C(F)(F)F ZINC000575379787 430079690 /nfs/dbraw/zinc/07/96/90/430079690.db2.gz DFXQBVCTCKKPGW-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN COC(=O)c1cc(N)cc(Br)c1OC(F)(F)F ZINC000575381097 430079941 /nfs/dbraw/zinc/07/99/41/430079941.db2.gz OHOMPKKXXMTQLT-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN COC(=O)Cc1c(Br)ccc(N)c1C(F)(F)F ZINC000575380284 430080130 /nfs/dbraw/zinc/08/01/30/430080130.db2.gz VZEPMCATQVGLRF-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN COC(=O)Cc1cc(N)c(Br)c(C(F)(F)F)c1 ZINC000575379831 430080357 /nfs/dbraw/zinc/08/03/57/430080357.db2.gz FFIWJDJRQKSJGX-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN COC(=O)Cc1cc(Br)c(N)c(C(F)(F)F)c1 ZINC000575379917 430080376 /nfs/dbraw/zinc/08/03/76/430080376.db2.gz LDWXBWMDIQOWJB-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN O=Cc1cnc(-c2sccc2I)o1 ZINC000575572399 430084927 /nfs/dbraw/zinc/08/49/27/430084927.db2.gz UUTFWZZQCKXFDT-UHFFFAOYSA-N 0 0 305.096 2.820 10 0 DFAERN CCOc1cc(C#N)cc(C(C)=O)c1I ZINC000575646182 430086890 /nfs/dbraw/zinc/08/68/90/430086890.db2.gz LWIXQJZLJOHLPY-UHFFFAOYSA-N 0 0 315.110 2.764 10 0 DFAERN N#Cc1cc(C(F)F)c(C=O)cc1I ZINC000575642458 430087088 /nfs/dbraw/zinc/08/70/88/430087088.db2.gz BSDLVNHVKXKKKV-UHFFFAOYSA-N 0 0 307.037 2.913 10 0 DFAERN CCOc1cc(C#N)c(I)cc1C(C)=O ZINC000575643853 430087223 /nfs/dbraw/zinc/08/72/23/430087223.db2.gz CNHPPSXSCGFACL-UHFFFAOYSA-N 0 0 315.110 2.764 10 0 DFAERN CCOc1cc(C(C)=O)cc(C#N)c1I ZINC000575644000 430087329 /nfs/dbraw/zinc/08/73/29/430087329.db2.gz FQOOWTQOWYWNLY-UHFFFAOYSA-N 0 0 315.110 2.764 10 0 DFAERN COC(=O)Cc1cc(N)c(C(F)(F)F)cc1OC(F)(F)F ZINC000575637754 430087604 /nfs/dbraw/zinc/08/76/04/430087604.db2.gz KCMOJVPVFIYPSR-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN COc1ccc(N2C(=O)[C@@H](OC(C)=O)[C@@H]2c2ccccc2)cc1 ZINC000005858209 277417364 /nfs/dbraw/zinc/41/73/64/277417364.db2.gz YWTCDTFWPNSBIU-IRXDYDNUSA-N 0 0 311.337 2.715 10 0 DFAERN CC1(C)c2ccc(C(=O)N3CCC[C@@H]3C(N)=O)cc2NC1=O ZINC000328792135 278452340 /nfs/dbraw/zinc/45/23/40/278452340.db2.gz ACWSNYQTVQTXBM-GFCCVEGCSA-N 0 0 301.346 2.706 10 0 DFAERN Cc1nc([C@@H]2CCCN2C(=O)c2cn3c(n2)CCCC3)cs1 ZINC000328698862 293370397 /nfs/dbraw/zinc/37/03/97/293370397.db2.gz HVJPZXNUCUGPLZ-AWEZNQCLSA-N 0 0 316.430 2.962 10 0 DFAERN Nc1cccc2c1CCCN2[C@@H]1CCN(c2ccccc2)C1=O ZINC000261769283 295364403 /nfs/dbraw/zinc/36/44/03/295364403.db2.gz MMQRZSBUHLCSOA-GOSISDBHSA-N 0 0 307.397 2.827 10 0 DFAERN Nc1cccc2c1CCCN2C(=O)c1ccc2c(c1)OCCO2 ZINC000238062479 303500622 /nfs/dbraw/zinc/50/06/22/303500622.db2.gz FGTRLUNGTCGTHC-UHFFFAOYSA-N 0 0 310.353 2.633 10 0 DFAERN O=c1[nH]c2ccccc2c(=O)n1-c1ccccc1C(F)(F)F ZINC000057353640 304814505 /nfs/dbraw/zinc/81/45/05/304814505.db2.gz VIRJUNWYUPFNKQ-UHFFFAOYSA-N 0 0 306.243 2.698 10 0 DFAERN FC(F)(F)c1cccn2c(I)cnc12 ZINC000306828503 331600175 /nfs/dbraw/zinc/60/01/75/331600175.db2.gz FZDBCPFYPNRSRL-UHFFFAOYSA-N 0 0 312.032 2.958 10 0 DFAERN Brc1cn2cc(I)ccc2n1 ZINC000238036750 332405401 /nfs/dbraw/zinc/40/54/01/332405401.db2.gz RWQPAEBFQLJUBG-UHFFFAOYSA-N 0 0 322.931 2.701 10 0 DFAERN CC[C@@H](C)CN1c2ccc(NS(C)(=O)=O)cc2CC1=S ZINC000584605344 337371399 /nfs/dbraw/zinc/37/13/99/337371399.db2.gz KPPUCUXWKCNOCV-SNVBAGLBSA-N 0 0 312.460 2.794 10 0 DFAERN O[C@]1(Br)C=Cc2cnn(-c3ccc(F)cc3)c2C1 ZINC000584617932 337373040 /nfs/dbraw/zinc/37/30/40/337373040.db2.gz UKCAUOBLXVFRRS-CYBMUJFWSA-N 0 0 309.138 2.571 10 0 DFAERN CS(=O)(=O)c1ccc2c(c1)[C@H](O)C[C@@H]2c1ccc(F)cc1 ZINC000584617997 337373103 /nfs/dbraw/zinc/37/31/03/337373103.db2.gz AUCWOYVOJWMCNO-GDBMZVCRSA-N 0 0 306.358 2.798 10 0 DFAERN COC(=O)C[C@H]1Cc2c(cc(Br)cc2F)C1=O ZINC000584618587 337373206 /nfs/dbraw/zinc/37/32/06/337373206.db2.gz OLDQZFDAZYJTRY-ZCFIWIBFSA-N 0 0 301.111 2.506 10 0 DFAERN COc1ccc2[nH]c3c(c2c1)CCNC(=O)[C@H]3c1ccccc1 ZINC000584591749 337373519 /nfs/dbraw/zinc/37/35/19/337373519.db2.gz HOGMIAIGDHXAGL-KRWDZBQOSA-N 0 0 306.365 2.981 10 0 DFAERN CN(C)c1nccc(Sc2ncc(Cl)nc2N)c1Cl ZINC000584628872 337376498 /nfs/dbraw/zinc/37/64/98/337376498.db2.gz XMSVAJJAMKLOHI-UHFFFAOYSA-N 0 0 316.217 2.978 10 0 DFAERN CCc1[nH]c(=O)c(C(=O)NC[C@@H](C)CC)cc1Br ZINC000584632660 337377204 /nfs/dbraw/zinc/37/72/04/337377204.db2.gz IUQGQGQOUKDTTD-QMMMGPOBSA-N 0 0 315.211 2.888 10 0 DFAERN CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]ccc3n2)CC1 ZINC000584644201 337380249 /nfs/dbraw/zinc/38/02/49/337380249.db2.gz YVEYZHUYLBUXKE-UHFFFAOYSA-N 0 0 302.378 2.620 10 0 DFAERN CCOc1ncc(Br)cc1[C@@]1(CF)CCOC1 ZINC000584648277 337380382 /nfs/dbraw/zinc/38/03/82/337380382.db2.gz BTPPUINZETVIDE-GFCCVEGCSA-N 0 0 304.159 2.870 10 0 DFAERN NC(=O)c1cnc2cncc(-c3ccc(Cl)c(F)c3)c2n1 ZINC000584649583 337380495 /nfs/dbraw/zinc/38/04/95/337380495.db2.gz CFKBOJFUAPBNKK-UHFFFAOYSA-N 0 0 302.696 2.583 10 0 DFAERN CC(C)(C)OC(=O)[C@H]1CCCN(C(=O)OCc2ccccc2)N1 ZINC000039407598 518854088 /nfs/dbraw/zinc/85/40/88/518854088.db2.gz DOUUPKDLDFXKDX-CQSZACIVSA-N 0 0 320.389 2.634 10 0 DFAERN Cc1noc(CN2CCC([C@@H]3c4ccccc4NC3=O)CC2)n1 ZINC000328677550 534407146 /nfs/dbraw/zinc/40/71/46/534407146.db2.gz APZMFUDRKFSWCN-MRXNPFEDSA-N 0 0 312.373 2.975 10 0 DFAERN Cc1nnc([C@@H]2CCCCN2C(=O)c2csc(C3CC3)n2)[nH]1 ZINC000328700818 534554904 /nfs/dbraw/zinc/55/49/04/534554904.db2.gz WJPIDGUBXVURQI-LBPRGKRZSA-N 0 0 317.418 2.814 10 0 DFAERN CCOC(=O)c1cnc2ccc(C(=O)OC(C)C)cc2c1N ZINC000026463017 521576941 /nfs/dbraw/zinc/57/69/41/521576941.db2.gz YLLTWHWCVAKDGB-UHFFFAOYSA-N 0 0 302.330 2.559 10 0 DFAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CCO[C@@H](c2ccsc2)C1 ZINC000328776912 534686793 /nfs/dbraw/zinc/68/67/93/534686793.db2.gz IHASIUXTCVEPJV-UONOGXRCSA-N 0 0 322.430 2.937 10 0 DFAERN O=C(C[C@@H]1CCCCNC1=O)N1CCC[C@@H]1c1ccncc1 ZINC000328750433 534686807 /nfs/dbraw/zinc/68/68/07/534686807.db2.gz BZDGWKRYZAOCTQ-LSDHHAIUSA-N 0 0 301.390 2.892 10 0 DFAERN O=C(NCCO)Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000045922195 526343014 /nfs/dbraw/zinc/34/30/14/526343014.db2.gz QZXZQIAVCRNLGS-UHFFFAOYSA-N 0 0 318.760 2.685 10 0 DFAERN CC(C)(C)C(=O)NCCc1nnc([C@H]2CCO[C@@H]2C(C)(C)C)o1 ZINC000299742024 527597700 /nfs/dbraw/zinc/59/77/00/527597700.db2.gz ARYKAXMBGCSBNU-AAEUAGOBSA-N 0 0 323.437 2.693 10 0 DFAERN CCCO[C@H]1CCCN(C(=O)C[C@@H]2CCCCNC2=O)CC1 ZINC000328798101 528607581 /nfs/dbraw/zinc/60/75/81/528607581.db2.gz WJEYYWJUPRRPOM-GJZGRUSLSA-N 0 0 310.438 2.941 10 0 DFAERN CCCn1nccc1C1CCN(C(=O)Cc2cccnc2)CC1 ZINC000328693795 528887075 /nfs/dbraw/zinc/88/70/75/528887075.db2.gz CPRRNQANDVNOGD-UHFFFAOYSA-N 0 0 312.417 2.637 10 0 DFAERN CCN1CCN(C(=O)C[C@H]2CCCC(=O)N2)c2ccccc21 ZINC000329352894 529125787 /nfs/dbraw/zinc/12/57/87/529125787.db2.gz XUZOEIJCOVPNIA-CYBMUJFWSA-N 0 0 301.390 2.759 10 0 DFAERN COc1ccc([C@H]2COc3cc(O)ccc3C2=O)c(OC)c1 ZINC000014811614 560099093 /nfs/dbraw/zinc/09/90/93/560099093.db2.gz JOVYBWHPTQRVNZ-CQSZACIVSA-N 0 0 300.310 2.768 10 0 endogenous,in-man DFAERN C/C=C1/CN(C)[C@@H]2Cc3c4ccccc4[nH]c3C(=O)C[C@H]1[C@H]2CO ZINC000000897949 560179210 /nfs/dbraw/zinc/17/92/10/560179210.db2.gz PXFBZOLANLWPMH-QJTKBDRBSA-N 0 0 324.424 2.782 10 0 in-vitro DFAERN COc1c(O)c2c3c(c1OC)CCc1cc(O)cc(c1-3)OC2 ZINC000000899118 560179338 /nfs/dbraw/zinc/17/93/38/560179338.db2.gz QLYYIQVXUQYKGV-UHFFFAOYSA-N 0 0 300.310 2.773 10 0 biogenic,in-vitro DFAERN COc1cc(OC)c2c(c1)OC[C@@H](c1ccc(O)cc1O)C2 ZINC000000899876 560179455 /nfs/dbraw/zinc/17/94/55/560179455.db2.gz ITRZCICEVGLQFO-JTQLQIEISA-N 0 0 302.326 2.834 10 0 in-vitro DFAERN O=C([O-])[C@@H]([NH2+]C[C@@H]1CCCO1)c1ccccc1C(F)(F)F ZINC000037956837 599791211 /nfs/dbraw/zinc/79/12/11/599791211.db2.gz VJHATSDZPXSKDG-CABZTGNLSA-N 0 0 303.280 2.600 10 0 DFAERN CC[NH+]1CCN(Cc2c3ccccc3sc2C(=O)[O-])CC1 ZINC000037337294 599935689 /nfs/dbraw/zinc/93/56/89/599935689.db2.gz IFOKYHXYKXEKDQ-UHFFFAOYSA-N 0 0 304.415 2.737 10 0 DFAERN Cc1ccc(Cl)cc1NC(=O)C[N@@H+](CCC(=O)[O-])C(C)C ZINC000037596069 600444773 /nfs/dbraw/zinc/44/47/73/600444773.db2.gz CVJXXRLSDQBELE-UHFFFAOYSA-N 0 0 312.797 2.772 10 0 DFAERN C/C(=C\C[N@@H+](C)C1CCN(Cc2ccccc2)CC1)C(=O)[O-] ZINC000390784232 601167602 /nfs/dbraw/zinc/16/76/02/601167602.db2.gz VAHAPIFITBBIKA-OVCLIPMQSA-N 0 0 302.418 2.614 10 0 DFAERN C[NH+](C)[C@H]1CCC[C@@H](Nc2nc(Cl)c(C(=O)[O-])s2)C1 ZINC000715512943 601252510 /nfs/dbraw/zinc/25/25/10/601252510.db2.gz QDVMIQPEOSXIOI-SFYZADRCSA-N 0 0 303.815 2.779 10 0 DFAERN Oc1ccc(Cl)cc1CNc1cccc(-c2nn[nH]n2)c1 ZINC000037102182 608869253 /nfs/dbraw/zinc/86/92/53/608869253.db2.gz JIAJJFRUWUMTFI-UHFFFAOYSA-N 0 0 301.737 2.838 10 0 DFAERN CSc1cncc(OC2CC2)c1I ZINC000095733356 185383713 /nfs/dbraw/zinc/38/37/13/185383713.db2.gz USOLRXYWGKZTRX-UHFFFAOYSA-N 0 0 307.156 2.949 10 0 DFAERN CC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncccc12 ZINC000079034114 185147694 /nfs/dbraw/zinc/14/76/94/185147694.db2.gz IZDJVKWDKOLGAV-UHFFFAOYSA-N 0 0 314.366 2.784 10 0 DFAERN O=C(CSCc1cccc2c1-c1ccccc1C2)NCCO ZINC000219966423 398347080 /nfs/dbraw/zinc/34/70/80/398347080.db2.gz WJRRTJFIRSXTKF-UHFFFAOYSA-N 0 0 313.422 2.600 10 0 DFAERN CN(C)C(=O)C[S@@](=O)Cc1ccc2c(c1)Cc1ccccc1-2 ZINC000219956580 398347081 /nfs/dbraw/zinc/34/70/81/398347081.db2.gz ACEXZUMWDCDBGA-QFIPXVFZSA-N 0 0 313.422 2.595 10 0 DFAERN Cc1nnc([C@H]2CCCCN2CCc2ccc3c(c2)CCO3)[nH]1 ZINC000328700157 231313354 /nfs/dbraw/zinc/31/33/54/231313354.db2.gz VZCQVDIGDSXSHB-MRXNPFEDSA-N 0 0 312.417 2.818 10 0 DFAERN Fc1cccc(Cn2cnc3ncc(Br)nc32)c1 ZINC000226116184 398350658 /nfs/dbraw/zinc/35/06/58/398350658.db2.gz HJCSIMSKIGTJJZ-UHFFFAOYSA-N 0 0 307.126 2.776 10 0 DFAERN C[C@H](CC(=O)N1CCC[C@H]1c1cccnc1)N1CCCCC1=O ZINC000328742833 231327028 /nfs/dbraw/zinc/32/70/28/231327028.db2.gz NAYXZUNVSGBAQZ-ZBFHGGJFSA-N 0 0 315.417 2.536 10 0 DFAERN Cc1cc([C@H]2CCCN(C(=O)CCc3cncc(F)c3)C2)[nH]n1 ZINC000328756430 231331454 /nfs/dbraw/zinc/33/14/54/231331454.db2.gz UFBRJPYAYKXKLC-AWEZNQCLSA-N 0 0 316.380 2.591 10 0 DFAERN C[C@@H](O)C1(Cc2ccc(I)cc2)CC1 ZINC000235253868 398360945 /nfs/dbraw/zinc/36/09/45/398360945.db2.gz DJJGFVFQEYRYJR-SECBINFHSA-N 0 0 302.155 2.995 10 0 DFAERN Cc1ccc(Br)cc1C(=O)Nc1ccc(N)nc1 ZINC000087744085 185231154 /nfs/dbraw/zinc/23/11/54/185231154.db2.gz LOIKZEYGQRYSOJ-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN CCOC(=O)Cc1cc(C)cc(I)c1 ZINC000238257638 398377472 /nfs/dbraw/zinc/37/74/72/398377472.db2.gz JAFYEAUQJNZDER-UHFFFAOYSA-N 0 0 304.127 2.705 10 0 DFAERN COc1ccc(OC(F)(F)F)nc1I ZINC000238384989 398377745 /nfs/dbraw/zinc/37/77/45/398377745.db2.gz HLIWTRAXWJSASW-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN C[C@@H]1C[C@@H](C(=O)N2CCC[C@H](c3nccs3)C2)CC(=O)N1 ZINC000329342708 231503985 /nfs/dbraw/zinc/50/39/85/231503985.db2.gz PTAQJKUROAKJCL-GRYCIOLGSA-N 0 0 307.419 2.604 10 0 DFAERN COC(=O)/C=C(/C(=O)OC)c1ccc(-c2ccc(OC)cc2)o1 ZINC000090512965 185300048 /nfs/dbraw/zinc/30/00/48/185300048.db2.gz JRCPROOIOSQBJI-JLHYYAGUSA-N 0 0 316.309 2.685 10 0 DFAERN COc1cc(OC)c2c(c1)oc(-c1cc(N)cc(N)c1)cc2=O ZINC000090527910 185300616 /nfs/dbraw/zinc/30/06/16/185300616.db2.gz QGGRHBLGMSGNKL-UHFFFAOYSA-N 0 0 312.325 2.642 10 0 DFAERN Cc1noc(C)c1CCC(=O)N1C[C@@]2(CCCO2)[C@@H]1C(C)C ZINC000329491445 231544524 /nfs/dbraw/zinc/54/45/24/231544524.db2.gz ZICBEGIPUKVCCE-IRXDYDNUSA-N 0 0 306.406 2.640 10 0 DFAERN COc1ccc(N2C(=O)[C@@H](O)[C@@H]2c2ccccc2Cl)cc1 ZINC000090547782 185302143 /nfs/dbraw/zinc/30/21/43/185302143.db2.gz VMTANJDSKLCZSR-GJZGRUSLSA-N 0 0 303.745 2.797 10 0 DFAERN NC(=O)[C@@]1(c2ccccc2)COc2c1cccc2Br ZINC000090550361 185302501 /nfs/dbraw/zinc/30/25/01/185302501.db2.gz WSLCUWYEVNUQHN-OAHLLOKOSA-N 0 0 318.170 2.613 10 0 DFAERN CN(C)S(=O)(=O)c1c2oc(C(C)(C)C)nc2ccc1F ZINC000090558514 185303239 /nfs/dbraw/zinc/30/32/39/185303239.db2.gz GYSIBUKMMHSHPJ-UHFFFAOYSA-N 0 0 300.355 2.515 10 0 DFAERN NC(=S)SC[C@H](O)CSc1nc2ccccc2s1 ZINC000090697110 185309958 /nfs/dbraw/zinc/30/99/58/185309958.db2.gz ULRAWGCAVDFZIJ-ZETCQYMHSA-N 0 0 316.498 2.726 10 0 DFAERN CC1=N[C@H]2CCN(C(=O)c3ccc(N)cc3)c3ccccc3C2=N1 ZINC000585656255 398440242 /nfs/dbraw/zinc/44/02/42/398440242.db2.gz DBVGQZDHSOALDW-INIZCTEOSA-N 0 0 318.380 2.909 10 0 DFAERN CCOCC(=O)N1Cc2c(ccc(Cl)c2Cl)N=C1N ZINC000585138886 398434897 /nfs/dbraw/zinc/43/48/97/398434897.db2.gz LRWCVVBYZCHEBJ-UHFFFAOYSA-N 0 0 302.161 2.719 10 0 DFAERN Nc1nc2n[nH]cc2c(NCc2cccc(Cl)c2Cl)n1 ZINC000032587373 190659242 /nfs/dbraw/zinc/65/92/42/190659242.db2.gz NLLJWSQPIGOHAS-UHFFFAOYSA-N 0 0 309.160 2.854 10 0 DFAERN Cc1n[nH]c(=O)c2nn(-c3ccc(Br)cc3)cc21 ZINC000020272370 282334971 /nfs/dbraw/zinc/33/49/71/282334971.db2.gz VKNZVNMLWBAAKN-UHFFFAOYSA-N 0 0 305.135 2.592 10 0 DFAERN C[C@H]1CCCC[C@H]1CNS(=O)(=O)c1ccnc(Cl)c1 ZINC000042867810 190672667 /nfs/dbraw/zinc/67/26/67/190672667.db2.gz YCMQCIIHVUVSKJ-QWRGUYRKSA-N 0 0 302.827 2.840 10 0 DFAERN O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)c1ccc2nccnc2n1 ZINC000329202709 295739677 /nfs/dbraw/zinc/73/96/77/295739677.db2.gz YFQDNGZJDFXZTD-VHSXEESVSA-N 0 0 324.306 2.876 10 0 DFAERN FC1(F)CC[C@@H](c2nnc(I)o2)C1 ZINC000301029394 398493727 /nfs/dbraw/zinc/49/37/27/398493727.db2.gz UDSWWYZTCQVAFT-SCSAIBSYSA-N 0 0 300.046 2.577 10 0 DFAERN COC(=O)C=CNc1cccc(I)c1C ZINC000300999019 398493982 /nfs/dbraw/zinc/49/39/82/398493982.db2.gz XGDFSFYPLLBBCT-VOTSOKGWSA-N 0 0 317.126 2.698 10 0 DFAERN Nc1c(I)cc(F)cc1OC(F)(F)F ZINC000306698647 398509493 /nfs/dbraw/zinc/50/94/93/398509493.db2.gz HRSCVTNXFWKXDT-UHFFFAOYSA-N 0 0 321.011 2.911 10 0 DFAERN COc1cc(I)c(N)cc1C(F)(F)F ZINC000307295383 398510984 /nfs/dbraw/zinc/51/09/84/398510984.db2.gz PRUOUJIXFBMRHJ-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN Cc1ccc(CCCC[NH2+]CCSS(=O)(=O)[O-])c(C)c1 ZINC000031570167 398518123 /nfs/dbraw/zinc/51/81/23/398518123.db2.gz HYYASGGZNYLTNO-UHFFFAOYSA-N 0 0 317.476 2.752 10 0 DFAERN COc1cc(OC)c(C(C)=O)cc1I ZINC000115586560 185696040 /nfs/dbraw/zinc/69/60/40/185696040.db2.gz KIYUUUWFWJLDNW-UHFFFAOYSA-N 0 0 306.099 2.511 10 0 DFAERN CCOC(=O)c1cnc2c(N)cccc2c1N[C@H](CC)COC ZINC000034092838 398546947 /nfs/dbraw/zinc/54/69/47/398546947.db2.gz CVLDUHXALDBGNL-LLVKDONJSA-N 0 0 317.389 2.831 10 0 DFAERN COc1ccc(-c2cccc(C=O)c2)c(=O)c(OC)c1OC ZINC000034530976 398548787 /nfs/dbraw/zinc/54/87/87/398548787.db2.gz JRUUGLCYZLQYJS-UHFFFAOYSA-N 0 0 300.310 2.552 10 0 DFAERN NC(=O)C[S@@](=O)Cc1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000035965174 398552146 /nfs/dbraw/zinc/55/21/46/398552146.db2.gz NBCSVPQAKPQVCV-OAQYLSRUSA-N 0 0 323.801 2.866 10 0 DFAERN COC(=O)Nc1c(N)cc(Br)cc1Br ZINC000036744096 398554443 /nfs/dbraw/zinc/55/44/43/398554443.db2.gz PAIBQSBAFHNWCC-UHFFFAOYSA-N 0 0 323.972 2.972 10 0 DFAERN CC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C ZINC000039641558 398560512 /nfs/dbraw/zinc/56/05/12/398560512.db2.gz YVTXGMUWKRUQFM-CZUORRHYSA-N 0 0 315.479 2.830 10 0 DFAERN COc1ccc(I)c(OC)c1C(C)=O ZINC000039351249 398559426 /nfs/dbraw/zinc/55/94/26/398559426.db2.gz ATNNNTKIFWSMFO-UHFFFAOYSA-N 0 0 306.099 2.511 10 0 DFAERN C[C@H]1CC(=O)NN=C1c1ccc(NCc2ccccc2)c(N)c1 ZINC000039405265 398559522 /nfs/dbraw/zinc/55/95/22/398559522.db2.gz WSSJEINFFUTORW-LBPRGKRZSA-N 0 0 308.385 2.741 10 0 DFAERN CC(=O)CC(=O)Nc1ccc(C)c(I)c1 ZINC000040801432 398562825 /nfs/dbraw/zinc/56/28/25/398562825.db2.gz VSPKQIHYVKKOHD-UHFFFAOYSA-N 0 0 317.126 2.517 10 0 DFAERN COc1ccc(NC(=O)C(C)(C)Br)c(OC)c1 ZINC000071656759 190997149 /nfs/dbraw/zinc/99/71/49/190997149.db2.gz KKQDHJRDUGFHDS-UHFFFAOYSA-N 0 0 302.168 2.816 10 0 DFAERN COc1ccc(-c2cc(C[C@H](C)O)ccc2O)cc1C[C@@H](C)O ZINC000072142319 398612776 /nfs/dbraw/zinc/61/27/76/398612776.db2.gz NUXDOJPLSMOYCM-QWHCGFSZSA-N 0 0 316.397 2.914 10 0 DFAERN CS(=O)(=O)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1 ZINC000141363690 186029966 /nfs/dbraw/zinc/02/99/66/186029966.db2.gz CLRWKPAQUGJFDD-UHFFFAOYSA-N 0 0 316.334 2.798 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(Nc2ccc(C(N)=O)cc2)CC1 ZINC000145710698 186038168 /nfs/dbraw/zinc/03/81/68/186038168.db2.gz KLDNBKUTOOVJMH-UHFFFAOYSA-N 0 0 319.405 2.597 10 0 DFAERN CCOC(=O)C=C(Nc1ccc(OC)cc1N)c1ccco1 ZINC000072236456 191080348 /nfs/dbraw/zinc/08/03/48/191080348.db2.gz PXVZTBZWXWJCCB-GXDHUFHOSA-N 0 0 302.330 2.887 10 0 DFAERN CCOc1ccc(C)cc1S(=O)(=O)N[C@H](C)Cc1ccco1 ZINC000044444042 398643653 /nfs/dbraw/zinc/64/36/53/398643653.db2.gz GXRUZVZVHPEPSN-CYBMUJFWSA-N 0 0 323.414 2.896 10 0 DFAERN CCc1ccc(NC(=O)C2CCN(C(=O)NC3CC3)CC2)cc1 ZINC000044457944 398644167 /nfs/dbraw/zinc/64/41/67/398644167.db2.gz PMDKGLZBCDQIKU-UHFFFAOYSA-N 0 0 315.417 2.772 10 0 DFAERN O=C(CC1CCCC1)N[C@H]1CCCC[C@@H]1N1C(=O)CSC1=O ZINC000044449452 398644327 /nfs/dbraw/zinc/64/43/27/398644327.db2.gz GCEJRNHLBLCOHK-STQMWFEESA-N 0 0 324.446 2.690 10 0 DFAERN CCC(CC)C(=O)N[C@H]1CCCC[C@@H]1N1C(=O)CSC1=O ZINC000044449424 398644339 /nfs/dbraw/zinc/64/43/39/398644339.db2.gz FMLXFXICORYURO-RYUDHWBXSA-N 0 0 312.435 2.545 10 0 DFAERN O=C(N[C@@H]1CCCC[C@@H]1N1C(=O)CSC1=O)C1CCCCC1 ZINC000044449431 398644470 /nfs/dbraw/zinc/64/44/70/398644470.db2.gz QJJBQDAWTLUNSP-OLZOCXBDSA-N 0 0 324.446 2.690 10 0 DFAERN O=C(N[C@@H]1CCCC[C@H]1N1C(=O)CSC1=O)C1CCCCC1 ZINC000044449433 398644543 /nfs/dbraw/zinc/64/45/43/398644543.db2.gz QJJBQDAWTLUNSP-CHWSQXEVSA-N 0 0 324.446 2.690 10 0 DFAERN CCC(=O)N[C@@H](c1nnc(N2CCCCC2)o1)c1ccccc1 ZINC000096101856 398659282 /nfs/dbraw/zinc/65/92/82/398659282.db2.gz RSXNTNJEJXNGPC-OAHLLOKOSA-N 0 0 314.389 2.676 10 0 DFAERN COC(=O)c1cc(I)cc2cc[nH]c21 ZINC000096321281 398659787 /nfs/dbraw/zinc/65/97/87/398659787.db2.gz RHUBBOICESAOCN-UHFFFAOYSA-N 0 0 301.083 2.559 10 0 DFAERN COC(=O)c1ccc(Br)nc1OC(F)(F)F ZINC000381578771 398660067 /nfs/dbraw/zinc/66/00/67/398660067.db2.gz ZMHDSNOOCIWMMX-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN CC1=C(C(=O)NCCc2ccccc2)SC2=NC(C)(C)CN12 ZINC000000002363 180668239 /nfs/dbraw/zinc/66/82/39/180668239.db2.gz RJPFPRVTDMWNTH-UHFFFAOYSA-N 0 0 315.442 2.774 10 0 DFAERN CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1 ZINC000000026832 180670585 /nfs/dbraw/zinc/67/05/85/180670585.db2.gz GUZKBNUSIOHJIR-UHFFFAOYSA-N 0 0 312.325 2.803 10 0 DFAERN O=C(Cc1ccccc1)N1CCCC[C@H]1c1nncn1CC1CC1 ZINC000097941484 398670166 /nfs/dbraw/zinc/67/01/66/398670166.db2.gz UFOWHYSEJIMLIQ-KRWDZBQOSA-N 0 0 324.428 2.984 10 0 DFAERN COCCc1nccc(-c2cn(-c3ccc(OC)cc3)nc2C)n1 ZINC000072461942 191173219 /nfs/dbraw/zinc/17/32/19/191173219.db2.gz ZUSIFNLKUKNLBD-UHFFFAOYSA-N 0 0 324.384 2.835 10 0 DFAERN Cc1[nH]nc2ncc3c(c12)C(=O)N(c1ccccc1Cl)C3=O ZINC000072469295 191176029 /nfs/dbraw/zinc/17/60/29/191176029.db2.gz VXNQYZNDETXDOZ-UHFFFAOYSA-N 0 0 312.716 2.720 10 0 DFAERN CCOc1cc(OC)cc(I)c1OC ZINC000396123569 398679363 /nfs/dbraw/zinc/67/93/63/398679363.db2.gz XBUHGJJVBBRPJY-UHFFFAOYSA-N 0 0 308.115 2.707 10 0 DFAERN CCOC(=O)C(CCc1ccc(OCC)cc1)C(=O)OCC ZINC000105431243 398692062 /nfs/dbraw/zinc/69/20/62/398692062.db2.gz QFGTWMIKZFLUGF-UHFFFAOYSA-N 0 0 308.374 2.760 10 0 DFAERN CS(=O)(=O)Oc1cccc(-c2cc(=O)c3ccccc3o2)c1 ZINC000001694967 180889053 /nfs/dbraw/zinc/88/90/53/180889053.db2.gz SQPVHYUANGPFFY-UHFFFAOYSA-N 0 0 316.334 2.798 10 0 DFAERN Cc1c(CNc2ccc(Cl)cc2)cnc2nc(N)nc(N)c12 ZINC000003814973 181046997 /nfs/dbraw/zinc/04/69/97/181046997.db2.gz SOEDHSVWTZWFIM-UHFFFAOYSA-N 0 0 314.780 2.763 10 0 DFAERN O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc(-c2cnco2)cc1 ZINC000004389526 181106165 /nfs/dbraw/zinc/10/61/65/181106165.db2.gz SWXIRUOEDICTEH-HMEQZMJYSA-N 0 0 306.321 2.653 10 0 DFAERN CCOC(=O)c1cc(C)nn1C(=O)c1c(F)cccc1Cl ZINC000004394383 181106898 /nfs/dbraw/zinc/10/68/98/181106898.db2.gz GZSKNCPOBNUSLN-UHFFFAOYSA-N 0 0 310.712 2.849 10 0 DFAERN O=C(c1ccccc1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000004719582 181141833 /nfs/dbraw/zinc/14/18/33/181141833.db2.gz FOXHUUMGHNNOEB-INIZCTEOSA-N 0 0 315.394 2.521 10 0 DFAERN COc1ccc(NC(=O)c2ccccc2OC(C)=O)c(OC)c1 ZINC000005379024 181236529 /nfs/dbraw/zinc/23/65/29/181236529.db2.gz LAILYXVQAOYWFK-UHFFFAOYSA-N 0 0 315.325 2.881 10 0 DFAERN C[C@@H](Sc1ncnc2sc3c(c21)CC[C@@H](C)C3)C(N)=O ZINC000005334337 181230686 /nfs/dbraw/zinc/23/06/86/181230686.db2.gz FSMZCQAMHRTIQM-HTQZYQBOSA-N 0 0 307.444 2.782 10 0 DFAERN COC(=O)Nc1nc2cc([C@@H](OC)c3ccccc3)ccc2[nH]1 ZINC000005424760 181242259 /nfs/dbraw/zinc/24/22/59/181242259.db2.gz RPVFSNFGYQGGPV-HNNXBMFYSA-N 0 0 311.341 2.899 10 0 DFAERN Cc1ccc(C[C@@H](C)NS(=O)(=O)c2ccc(O)cc2)s1 ZINC000080249188 192017316 /nfs/dbraw/zinc/01/73/16/192017316.db2.gz VPOBPQZIAOZJDD-SNVBAGLBSA-N 0 0 311.428 2.672 10 0 DFAERN N#Cc1cc(NCc2cnc3[nH]c(C(F)(F)F)cc3c2)ncn1 ZINC000116797589 398762926 /nfs/dbraw/zinc/76/29/26/398762926.db2.gz SOAQBBLXQCKMMI-UHFFFAOYSA-N 0 0 318.262 2.855 10 0 DFAERN O=C(Nc1nncs1)c1cn2cc(-c3ccoc3)ccc2n1 ZINC000116963615 398763323 /nfs/dbraw/zinc/76/33/23/398763323.db2.gz GUUVIEFUUOBXSA-UHFFFAOYSA-N 0 0 311.326 2.698 10 0 DFAERN COc1ccc(CC(=O)N[C@H](C)c2ccncc2)cc1OC ZINC000005636114 181266521 /nfs/dbraw/zinc/26/65/21/181266521.db2.gz NLWHYUKKVCEYDU-GFCCVEGCSA-N 0 0 300.358 2.519 10 0 DFAERN CCOC(=O)CN1CCC(c2ccccc2)(c2ccccc2)C1=O ZINC000118612883 398770974 /nfs/dbraw/zinc/77/09/74/398770974.db2.gz GOFLJCSUOXITIB-UHFFFAOYSA-N 0 0 323.392 2.768 10 0 DFAERN CCc1noc(CC)c1CC(=O)N1CCCc2c(N)cccc21 ZINC000237073116 202143559 /nfs/dbraw/zinc/14/35/59/202143559.db2.gz DNNCYJGFHRCMBP-UHFFFAOYSA-N 0 0 313.401 2.904 10 0 DFAERN Cc1cc(C)cc([S@](=O)c2c(C(C)C)nc(CO)n2C)c1 ZINC000005892147 181293635 /nfs/dbraw/zinc/29/36/35/181293635.db2.gz RMHQMSPIVDSWIM-OAQYLSRUSA-N 0 0 306.431 2.819 10 0 DFAERN CCC[C@H]1CCN(c2ncc(I)cn2)C1 ZINC000128030184 398825405 /nfs/dbraw/zinc/82/54/05/398825405.db2.gz JVTIEENPFFKVBD-VIFPVBQESA-N 0 0 317.174 2.708 10 0 DFAERN Brc1cc(Br)n(Cc2cscn2)n1 ZINC000129259319 398834982 /nfs/dbraw/zinc/83/49/82/398834982.db2.gz CNWJDZKQSHTCAU-UHFFFAOYSA-N 0 0 323.013 2.913 10 0 DFAERN CC(C)(C)[C@H](NN)c1cccc(I)c1 ZINC000132743942 398858323 /nfs/dbraw/zinc/85/83/23/398858323.db2.gz IQUWJHCHTYCWRP-SNVBAGLBSA-N 0 0 304.175 2.842 10 0 DFAERN CCn1ncc(NCc2ccccc2)c(Br)c1=O ZINC000133307378 398860796 /nfs/dbraw/zinc/86/07/96/398860796.db2.gz IHGKYJMBSRPZIW-UHFFFAOYSA-N 0 0 308.179 2.638 10 0 DFAERN CSC(=C1C(=O)OC(C)(C)OC1=O)N(C)c1ccccc1 ZINC000135894914 398872707 /nfs/dbraw/zinc/87/27/07/398872707.db2.gz FFRGOUGGNXSELN-UHFFFAOYSA-N 0 0 307.371 2.534 10 0 DFAERN CSC(Nc1ccc(F)cc1)=C1C(=O)OC(C)(C)OC1=O ZINC000138423446 398878425 /nfs/dbraw/zinc/87/84/25/398878425.db2.gz FTROAXZGXXAALJ-UHFFFAOYSA-N 0 0 311.334 2.648 10 0 DFAERN CCCCCOC(=O)[C@H](Br)CBr ZINC000138567689 398878775 /nfs/dbraw/zinc/87/87/75/398878775.db2.gz AUNZBTHVNYHFQL-SSDOTTSWSA-N 0 0 302.006 2.878 10 0 DFAERN CCOC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000005928323 181296991 /nfs/dbraw/zinc/29/69/91/181296991.db2.gz LHOLPLUWSJMPDE-UHFFFAOYSA-N 0 0 302.296 2.984 10 0 DFAERN O=C(c1ccccc1)N1CCc2c3ccccc3[nH]c(=O)c2C1 ZINC000139103664 398882002 /nfs/dbraw/zinc/88/20/02/398882002.db2.gz ZEGVHGXCSBJPSC-UHFFFAOYSA-N 0 0 304.349 2.727 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(Oc2ccc([N+](=O)[O-])nc2)CC1 ZINC000139411861 398883312 /nfs/dbraw/zinc/88/33/12/398883312.db2.gz NVPSQYBJXTVWDW-UHFFFAOYSA-N 0 0 323.349 2.768 10 0 DFAERN O=C(NCc1cc(Cl)ccc1F)c1cnc2[nH]cnc2c1 ZINC000089202930 192740986 /nfs/dbraw/zinc/74/09/86/192740986.db2.gz UKNHFJVANSTGLY-UHFFFAOYSA-N 0 0 304.712 2.680 10 0 DFAERN Cc1c(C(F)(F)F)ccc(S(N)(=O)=O)c1C(F)(F)F ZINC000142301687 398897688 /nfs/dbraw/zinc/89/76/88/398897688.db2.gz XQQGHUPKNYCORM-UHFFFAOYSA-N 0 0 307.215 2.680 10 0 DFAERN COc1cc(OC)c(F)c(I)c1F ZINC000144410393 398905172 /nfs/dbraw/zinc/90/51/72/398905172.db2.gz MRXAGNDYGTUXCM-UHFFFAOYSA-N 0 0 300.042 2.587 10 0 DFAERN Cc1ccc([C@@H](Nc2cncc(Br)c2)C(N)=O)cc1 ZINC000144996276 398907022 /nfs/dbraw/zinc/90/70/22/398907022.db2.gz ZMLXBHPXHMMHJE-CYBMUJFWSA-N 0 0 320.190 2.791 10 0 DFAERN OCc1ccc(O[C@H]2CCCCO2)c(O[C@@H]2CCCCO2)c1 ZINC000147538553 398913427 /nfs/dbraw/zinc/91/34/27/398913427.db2.gz OYQORYSBGLOFCL-DLBZAZTESA-N 0 0 308.374 2.990 10 0 DFAERN COC(=O)c1cc(N(C)c2ccc(OC)cc2)nc(Cl)n1 ZINC000149230187 398917730 /nfs/dbraw/zinc/91/77/30/398917730.db2.gz OTXCFJCWORSZLI-UHFFFAOYSA-N 0 0 307.737 2.693 10 0 DFAERN O=C(OCc1ccccc1)N1C[C@@H]2CON[C@]2(c2ccccc2)C1 ZINC000150075728 398919221 /nfs/dbraw/zinc/91/92/21/398919221.db2.gz OKGIKSGEKIAVMM-MJGOQNOKSA-N 0 0 324.380 2.685 10 0 DFAERN Cc1nn(CC(=O)N2CCCc3c(N)cccc32)c(C)c1Cl ZINC000237915750 202390550 /nfs/dbraw/zinc/39/05/50/202390550.db2.gz MUPBYCAGWIHGHF-UHFFFAOYSA-N 0 0 318.808 2.715 10 0 DFAERN COc1c(O)c2oc(-c3ccccc3)cc(=O)c2c(O)c1OC ZINC000005998599 181304427 /nfs/dbraw/zinc/30/44/27/181304427.db2.gz RXSYNUMMIWXLLC-UHFFFAOYSA-N 0 0 314.293 2.888 10 0 biogenic,in-vitro DFAERN COc1ccc(C(=O)C2=NCCc3cc(OC)c(O)cc32)cc1 ZINC000006018190 181306300 /nfs/dbraw/zinc/30/63/00/181306300.db2.gz ASTOIWBYEXCYLL-UHFFFAOYSA-N 0 0 311.337 2.638 10 0 DFAERN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@@H]2O ZINC000006067625 181310142 /nfs/dbraw/zinc/31/01/42/181310142.db2.gz GUGSXATYPSGVAY-KHOSGYARSA-N 0 0 306.446 2.642 10 0 DFAERN COc1ccc(OC)c(C=CC(=O)N=c2[nH]c3ccccc3[nH]2)c1 ZINC000006083004 181311671 /nfs/dbraw/zinc/31/16/71/181311671.db2.gz BYJZNCWTNAYPHC-JXMROGBWSA-N 0 0 323.352 2.654 10 0 DFAERN Cc1sc2ncn(Cc3ccc4c(c3)OCO4)c(=O)c2c1C ZINC000006111056 181313467 /nfs/dbraw/zinc/31/34/67/181313467.db2.gz QMTFFWIVHBCADA-UHFFFAOYSA-N 0 0 314.366 2.852 10 0 DFAERN Clc1ccccc1Cc1nc(I)no1 ZINC000158627170 398959373 /nfs/dbraw/zinc/95/93/73/398959373.db2.gz XCHFGMKAGGRQMB-UHFFFAOYSA-N 0 0 320.517 2.918 10 0 DFAERN Clc1ccc(-c2nc(I)no2)cc1 ZINC000158626507 398959376 /nfs/dbraw/zinc/95/93/76/398959376.db2.gz CPHQIHBSTACCOL-UHFFFAOYSA-N 0 0 306.490 2.995 10 0 DFAERN Fc1ccc(F)c(-c2nc(I)no2)c1 ZINC000158620178 398958519 /nfs/dbraw/zinc/95/85/19/398958519.db2.gz VXUAVWXEYGAPRX-UHFFFAOYSA-N 0 0 308.025 2.619 10 0 DFAERN Cc1ccc(Cc2nc(I)no2)cc1 ZINC000158608132 398958671 /nfs/dbraw/zinc/95/86/71/398958671.db2.gz CUKMDRBYLBYXEE-UHFFFAOYSA-N 0 0 300.099 2.573 10 0 DFAERN Cc1ccc(-c2nc(I)no2)c(C)c1 ZINC000158622566 398959754 /nfs/dbraw/zinc/95/97/54/398959754.db2.gz BKPNJYFNKDNFMV-UHFFFAOYSA-N 0 0 300.099 2.958 10 0 DFAERN CCCCNS(=O)(=O)c1ccc(NC(=O)[C@H](C)CC)cc1 ZINC000006310622 181328693 /nfs/dbraw/zinc/32/86/93/181328693.db2.gz LEZJARHLDJEBIG-GFCCVEGCSA-N 0 0 312.435 2.750 10 0 DFAERN C[C@H]1CCc2nc(NC(=O)NC[C@H]3CCCOC3)sc2C1 ZINC000056565453 398980663 /nfs/dbraw/zinc/98/06/63/398980663.db2.gz CXRAZAZWWZGASW-WDEREUQCSA-N 0 0 309.435 2.816 10 0 DFAERN Cc1c(NC(=O)c2cnn3ccncc23)cnn1C1CCCC1 ZINC000194352845 201209149 /nfs/dbraw/zinc/20/91/49/201209149.db2.gz VFASQTJAPNXRGR-UHFFFAOYSA-N 0 0 310.361 2.602 10 0 DFAERN Cc1ccncc1-c1nsc(I)n1 ZINC000166085751 398993369 /nfs/dbraw/zinc/99/33/69/398993369.db2.gz LSLODOSSFGJEQZ-UHFFFAOYSA-N 0 0 303.128 2.513 10 0 DFAERN CN1c2sccc2S(=O)(=O)N(Cc2ccccc2)C1=O ZINC000006481352 181344245 /nfs/dbraw/zinc/34/42/45/181344245.db2.gz ZZTXSLQZLFPTIY-UHFFFAOYSA-N 0 0 308.384 2.509 10 0 DFAERN CN1c2ccccc2C(=O)N2CC[C@@H]3c4ccccc4N[C@@H]3[C@H]12 ZINC000247961232 202701696 /nfs/dbraw/zinc/70/16/96/202701696.db2.gz DXBPINCMCBARIM-JEBQAFNWSA-N 0 0 305.381 2.886 10 0 DFAERN O=C(Nc1nn2c(nnc2-c2ccco2)s1)c1ccccc1 ZINC000006818055 181394056 /nfs/dbraw/zinc/39/40/56/181394056.db2.gz MDFHCGOSEVKGFJ-UHFFFAOYSA-N 0 0 311.326 2.698 10 0 DFAERN CCc1nnc(NC(=O)NCc2noc3ccccc23)s1 ZINC000006859931 181398773 /nfs/dbraw/zinc/39/87/73/181398773.db2.gz RAQDCUCOCIOYGU-UHFFFAOYSA-N 0 0 303.347 2.563 10 0 DFAERN CN(CC1CC(O)C1)C(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000091463162 193059393 /nfs/dbraw/zinc/05/93/93/193059393.db2.gz CTUMHPPYUOOSAI-UHFFFAOYSA-N 0 0 302.201 2.765 10 0 DFAERN Cc1ccc(Br)cc1C(=O)N(C)CC1CC(O)C1 ZINC000091451220 193058280 /nfs/dbraw/zinc/05/82/80/193058280.db2.gz JLHGVTKVCJTOQF-UHFFFAOYSA-N 0 0 312.207 2.600 10 0 DFAERN CC(C)(C)c1ccc(OCC(=O)NC[C@]2(O)C=CCCC2)cc1 ZINC000618257293 399054221 /nfs/dbraw/zinc/05/42/21/399054221.db2.gz UMRMQQKURMSKON-IBGZPJMESA-N 0 0 317.429 2.950 10 0 DFAERN Cc1ccn(CC(=O)N2CCC[C@@H]2/C=C\c2ccccc2)c(=O)c1 ZINC000606441600 399069672 /nfs/dbraw/zinc/06/96/72/399069672.db2.gz PUIWIMULUNPPBA-HJCTWCACSA-N 0 0 322.408 2.861 10 0 DFAERN O=C(c1cc2ccccc2s1)N1CC(Nc2ccncn2)C1 ZINC000606440685 399070945 /nfs/dbraw/zinc/07/09/45/399070945.db2.gz SCKDJSCUIGQMDY-UHFFFAOYSA-N 0 0 310.382 2.628 10 0 DFAERN CN(Cc1ccccn1)C(=O)c1ccc(Br)cc1N ZINC000094042586 193340895 /nfs/dbraw/zinc/34/08/95/193340895.db2.gz DKQPGGOQIQTEAO-UHFFFAOYSA-N 0 0 320.190 2.699 10 0 DFAERN C[C@@H](NC(=O)c1ccc(Br)cc1N)c1ccccn1 ZINC000094042520 193340932 /nfs/dbraw/zinc/34/09/32/193340932.db2.gz LWOOXRGIXPZVTM-SECBINFHSA-N 0 0 320.190 2.917 10 0 DFAERN CN(CC1CC(O)C1)C(=O)c1cccc(C(F)(F)F)c1F ZINC000094599835 193384105 /nfs/dbraw/zinc/38/41/05/193384105.db2.gz OABFJEQDEBXODM-UHFFFAOYSA-N 0 0 305.271 2.687 10 0 DFAERN Cc1ccc(N(C)C[C@H]2CCCN2C(=O)OC(C)(C)C)nn1 ZINC000095075250 193417050 /nfs/dbraw/zinc/41/70/50/193417050.db2.gz KYCCBDOSCHNQFJ-CYBMUJFWSA-N 0 0 306.410 2.621 10 0 DFAERN CN(C(=O)Cn1c2ccccc2nc1C(C)(C)O)c1ccccc1 ZINC000008785951 181586754 /nfs/dbraw/zinc/58/67/54/181586754.db2.gz PYCXIOMYJKAGOT-UHFFFAOYSA-N 0 0 323.396 2.927 10 0 DFAERN CCCS(=O)(=O)NC[C@H](c1ccc(C)cc1)c1ccccn1 ZINC000009194902 181607105 /nfs/dbraw/zinc/60/71/05/181607105.db2.gz CUJQFTVPFCYCBZ-MRXNPFEDSA-N 0 0 318.442 2.851 10 0 DFAERN Cc1ccc(N2C[C@H](CNC(=O)c3cccs3)OC2=O)cc1 ZINC000009069477 181600307 /nfs/dbraw/zinc/60/03/07/181600307.db2.gz ANCPXEBOQJMZDR-ZDUSSCGKSA-N 0 0 316.382 2.812 10 0 DFAERN O=C(Nc1ccccc1N1CCOCC1)c1ccc2[nH]cnc2c1 ZINC000013162941 181835009 /nfs/dbraw/zinc/83/50/09/181835009.db2.gz GPWPKTXJEBHTBB-UHFFFAOYSA-N 0 0 322.368 2.652 10 0 DFAERN CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(F)cc3)cc21 ZINC000013696014 181881195 /nfs/dbraw/zinc/88/11/95/181881195.db2.gz IQIOILBTMZTFHF-UHFFFAOYSA-N 0 0 312.344 2.916 10 0 DFAERN O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)C2CC2)CC1 ZINC000014429330 181952270 /nfs/dbraw/zinc/95/22/70/181952270.db2.gz WZOYYIOTLBFUFD-UHFFFAOYSA-N 0 0 306.793 2.927 10 0 DFAERN COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1occc1C ZINC000016363128 182041699 /nfs/dbraw/zinc/04/16/99/182041699.db2.gz CGCHAZKWPIARAB-UHFFFAOYSA-N 0 0 303.314 2.840 10 0 DFAERN CC(=O)c1ccc(NC(=O)[C@@H](C)n2nnc3ccccc32)cc1 ZINC000016898768 182062359 /nfs/dbraw/zinc/06/23/59/182062359.db2.gz OQYBQOUBAVEKPF-LLVKDONJSA-N 0 0 308.341 2.834 10 0 DFAERN COC(=O)c1sccc1NC(=O)c1cccnc1SC ZINC000018029971 182090711 /nfs/dbraw/zinc/09/07/11/182090711.db2.gz VDVPBPTZWXYWSK-UHFFFAOYSA-N 0 0 308.384 2.904 10 0 DFAERN COCCSc1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3 ZINC000018341516 182102041 /nfs/dbraw/zinc/10/20/41/182102041.db2.gz LFWSMHUFFKBVPJ-MRVPVSSYSA-N 0 0 310.444 2.848 10 0 DFAERN OCc1ccc(-c2noc(CN3Cc4ccccc4C3)n2)cc1 ZINC000019607834 182133743 /nfs/dbraw/zinc/13/37/43/182133743.db2.gz IRENZANJQNHIJV-UHFFFAOYSA-N 0 0 307.353 2.745 10 0 DFAERN COCCNc1ncnc2sc(C(=O)OC(C)C)c(C)c21 ZINC000019644447 182134030 /nfs/dbraw/zinc/13/40/30/182134030.db2.gz VWIHSIFAQLHCAC-UHFFFAOYSA-N 0 0 309.391 2.623 10 0 DFAERN Nc1ccc(NC(=O)CN2CCc3ccccc3C2)c(Cl)c1 ZINC000019775770 182147154 /nfs/dbraw/zinc/14/71/54/182147154.db2.gz KWYTWGRSPWXAJU-UHFFFAOYSA-N 0 0 315.804 2.919 10 0 DFAERN O=C1CCCC[C@@H]1S(=O)(=O)c1ccc(Br)cc1 ZINC000019822007 182154048 /nfs/dbraw/zinc/15/40/48/182154048.db2.gz WRXAABJOZPLSIU-LBPRGKRZSA-N 0 0 317.204 2.735 10 0 DFAERN NC(=S)c1ccc(F)c(COc2ccc3c(c2)OCO3)c1 ZINC000019984802 182173899 /nfs/dbraw/zinc/17/38/99/182173899.db2.gz GIQVUFRFKUGYFU-UHFFFAOYSA-N 0 0 305.330 2.768 10 0 DFAERN CCOC(=O)[C@@H](CC)n1c(C)nc2sc(C)c(C)c2c1=O ZINC000019990743 182174306 /nfs/dbraw/zinc/17/43/06/182174306.db2.gz SLZFFRAVJABYTC-LLVKDONJSA-N 0 0 308.403 2.897 10 0 DFAERN COC(=O)c1ccc(CN2c3ccccc3O[C@H](C)C2=O)cc1 ZINC000019991597 182174946 /nfs/dbraw/zinc/17/49/46/182174946.db2.gz KUDYFXWZZCGSSH-GFCCVEGCSA-N 0 0 311.337 2.787 10 0 DFAERN O=c1[nH]c2ccc(NCc3ccc(Br)o3)cc2[nH]1 ZINC000020094801 182185955 /nfs/dbraw/zinc/18/59/55/182185955.db2.gz VVBJTHZIRJIMOS-UHFFFAOYSA-N 0 0 308.135 2.824 10 0 DFAERN CC[C@@H](C(=O)OC)n1c(C)nc2sc3c(c2c1=O)CCCC3 ZINC000020156793 182193371 /nfs/dbraw/zinc/19/33/71/182193371.db2.gz KBJTYOSQNMUAFJ-NSHDSACASA-N 0 0 320.414 2.769 10 0 DFAERN CCCOC(=O)Cn1c(C)nc2sc3c(c2c1=O)CCCC3 ZINC000020156776 182193429 /nfs/dbraw/zinc/19/34/29/182193429.db2.gz KKQZHRDXTPMSDT-UHFFFAOYSA-N 0 0 320.414 2.598 10 0 DFAERN O=C1C(=O)N(Cc2cscn2)c2cc(Br)ccc21 ZINC000020254311 182200126 /nfs/dbraw/zinc/20/01/26/182200126.db2.gz VEKXLLAJYGOLHN-UHFFFAOYSA-N 0 0 323.171 2.635 10 0 DFAERN COc1ccccc1NC(=O)[C@@H](C)NC(=O)c1ccc(F)cc1 ZINC000020399240 182214118 /nfs/dbraw/zinc/21/41/18/182214118.db2.gz QVTRPOYSECUUSM-LLVKDONJSA-N 0 0 316.332 2.591 10 0 DFAERN CCc1ccc(OCC(=O)Nc2ccc(N)cc2OC)cc1 ZINC000020344520 182209743 /nfs/dbraw/zinc/20/97/43/182209743.db2.gz VHRQEYBTIWHXBQ-UHFFFAOYSA-N 0 0 300.358 2.857 10 0 DFAERN COc1ccc(NC(=O)COc2c(C)cccc2C)c(N)c1 ZINC000020344367 182209818 /nfs/dbraw/zinc/20/98/18/182209818.db2.gz CVSVVEIXKGOOTR-UHFFFAOYSA-N 0 0 300.358 2.912 10 0 DFAERN Cc1nn(C)c(Oc2ccc(Br)cc2F)c1CO ZINC000020474046 182221726 /nfs/dbraw/zinc/22/17/26/182221726.db2.gz QLPGGWIHNXBSBM-UHFFFAOYSA-N 0 0 315.142 2.915 10 0 DFAERN CN(C(=O)C1CCN(C(=O)C(C)(C)C)CC1)c1ccccc1 ZINC000020612723 182238599 /nfs/dbraw/zinc/23/85/99/182238599.db2.gz YALDOLXRNYOQAL-UHFFFAOYSA-N 0 0 302.418 2.934 10 0 DFAERN CN(Cc1ccccc1)C(=O)C1CCN(C(=O)C(C)(C)C)CC1 ZINC000020612735 182238785 /nfs/dbraw/zinc/23/87/85/182238785.db2.gz FRKDDEOMJMOLGF-UHFFFAOYSA-N 0 0 316.445 2.930 10 0 DFAERN CC(C)OCCOCCC(=O)Nc1ccc(Cl)cc1N ZINC000021009088 182259449 /nfs/dbraw/zinc/25/94/49/182259449.db2.gz PPIPJVLSEXYWAB-UHFFFAOYSA-N 0 0 300.786 2.692 10 0 DFAERN Nc1cc(S(=O)(=O)N2CCCCCCC2)ccc1Cl ZINC000021013718 182260800 /nfs/dbraw/zinc/26/08/00/182260800.db2.gz LEORPMHWWLSOGE-UHFFFAOYSA-N 0 0 302.827 2.877 10 0 DFAERN Nc1cc(Cl)c(NC(=O)CN2CCSCC2)c(Cl)c1 ZINC000021788985 182289140 /nfs/dbraw/zinc/28/91/40/182289140.db2.gz JGWYFTIFMAUMMP-UHFFFAOYSA-N 0 0 320.245 2.563 10 0 DFAERN COc1cc(N)ccc1NC(=O)[C@@H](C)Oc1ccccc1C ZINC000022051784 182306523 /nfs/dbraw/zinc/30/65/23/182306523.db2.gz HMQNQTDQHUFUJA-GFCCVEGCSA-N 0 0 300.358 2.992 10 0 DFAERN Cc1cnc(NC(=O)[C@H](C)n2cc(Br)cn2)s1 ZINC000028224457 182512342 /nfs/dbraw/zinc/51/23/42/182512342.db2.gz VBSDRHLOBIITGJ-ZETCQYMHSA-N 0 0 315.196 2.610 10 0 DFAERN O=C(Nc1ccc(F)cc1F)c1n[nH]cc1Br ZINC000028233782 182514732 /nfs/dbraw/zinc/51/47/32/182514732.db2.gz FPQNDPCEGDHQHX-UHFFFAOYSA-N 0 0 302.078 2.703 10 0 DFAERN COC(=O)c1c(I)[nH]c2ccccc21 ZINC000089203579 284513534 /nfs/dbraw/zinc/51/35/34/284513534.db2.gz KFAIYTCEZBDBTK-UHFFFAOYSA-N 0 0 301.083 2.559 10 0 DFAERN CCCn1nc(C)cc1NC(=O)c1ccc(OC)c(OC)c1 ZINC000032647751 182653073 /nfs/dbraw/zinc/65/30/73/182653073.db2.gz ALAJKQJTGWAZQZ-UHFFFAOYSA-N 0 0 303.362 2.871 10 0 DFAERN CCCCCN1C[C@H](C(=O)Nc2ccc(OC)cc2)CC1=O ZINC000034918984 182744363 /nfs/dbraw/zinc/74/43/63/182744363.db2.gz JLRIVUXSLXTXOE-CYBMUJFWSA-N 0 0 304.390 2.672 10 0 DFAERN Nc1cc2c(cc1NC(=O)Cc1ccc(Cl)cc1)OCO2 ZINC000036737095 182839507 /nfs/dbraw/zinc/83/95/07/182839507.db2.gz UMVRYVNTTWGSJD-UHFFFAOYSA-N 0 0 304.733 2.832 10 0 DFAERN O=C1NCCCC[C@@H]1Nc1cc(Br)ccc1F ZINC000036752054 182840786 /nfs/dbraw/zinc/84/07/86/182840786.db2.gz PXNBTMWMNUSAPG-JTQLQIEISA-N 0 0 301.159 2.669 10 0 DFAERN O=C([O-])[C@H]1C[N@H+](Cc2ccc(Cl)cc2)CC12CCOCC2 ZINC000008698648 304198123 /nfs/dbraw/zinc/19/81/23/304198123.db2.gz NPUCIYTVRYGBAR-CQSZACIVSA-N 0 0 309.793 2.653 10 0 DFAERN Cn1cc(Br)cc1C(=O)Nc1cccc2n[nH]cc21 ZINC000037791054 182925958 /nfs/dbraw/zinc/92/59/58/182925958.db2.gz SJLGJYGNWHZFEE-UHFFFAOYSA-N 0 0 319.162 2.916 10 0 DFAERN COC(=O)[C@@H](NCC(F)(F)F)c1ccc(OC(F)F)cc1 ZINC000037973565 182946393 /nfs/dbraw/zinc/94/63/93/182946393.db2.gz VBOZNPRCLDIWMA-VIFPVBQESA-N 0 0 313.222 2.654 10 0 DFAERN CCNC(=O)c1cccc(NC(=O)c2ccnc(Cl)c2)c1 ZINC000037978825 182949236 /nfs/dbraw/zinc/94/92/36/182949236.db2.gz UNTHROPJPIIVRN-UHFFFAOYSA-N 0 0 303.749 2.737 10 0 DFAERN CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)nn2)c1 ZINC000038102866 182989722 /nfs/dbraw/zinc/98/97/22/182989722.db2.gz IFAFTASMQRQGSE-UHFFFAOYSA-N 0 0 305.721 2.559 10 0 DFAERN O=C(Cn1ccc(=O)c2cc(Cl)ccc21)Nc1ccncc1 ZINC000039963243 183025412 /nfs/dbraw/zinc/02/54/12/183025412.db2.gz FQTOLTDFIZESHS-UHFFFAOYSA-N 0 0 313.744 2.689 10 0 DFAERN COc1cc(-c2nnc(N)s2)cc(Br)c1OC ZINC000040176272 183044497 /nfs/dbraw/zinc/04/44/97/183044497.db2.gz KRULZEKQESPIDV-UHFFFAOYSA-N 0 0 316.180 2.567 10 0 DFAERN CCn1c(CCCNC(=O)c2ccncc2)nc2ccccc21 ZINC000040184251 183044703 /nfs/dbraw/zinc/04/47/03/183044703.db2.gz BJQKCJCRRYQTBH-UHFFFAOYSA-N 0 0 308.385 2.814 10 0 DFAERN COCc1c(C(=O)Nc2ccccc2C)nnn1-c1ccccc1 ZINC000040179210 183044744 /nfs/dbraw/zinc/04/47/44/183044744.db2.gz OFCNMHIGAUYWFT-UHFFFAOYSA-N 0 0 322.368 2.974 10 0 DFAERN CCC(CC)C(=O)NCc1nc2ccccc2n1CCOC ZINC000040275236 183050802 /nfs/dbraw/zinc/05/08/02/183050802.db2.gz XVJYIYBORORPLD-UHFFFAOYSA-N 0 0 303.406 2.735 10 0 DFAERN NCc1noc(-c2nn(Cc3ccccc3)c3ccccc32)n1 ZINC000040395696 183060859 /nfs/dbraw/zinc/06/08/59/183060859.db2.gz VUXLKOATKUTQHW-UHFFFAOYSA-N 0 0 305.341 2.593 10 0 DFAERN CCN(C(=O)c1sc2ncn(C)c(=O)c2c1C)C1CCCC1 ZINC000040500842 183083612 /nfs/dbraw/zinc/08/36/12/183083612.db2.gz VTHGDTGDHDZKPJ-UHFFFAOYSA-N 0 0 319.430 2.708 10 0 DFAERN Nc1c(Nc2ccc3c(c2)OCO3)ncnc1Oc1cccnc1 ZINC000040685059 183117009 /nfs/dbraw/zinc/11/70/09/183117009.db2.gz QWJOHZALXUWJKE-UHFFFAOYSA-N 0 0 323.312 2.718 10 0 DFAERN Nc1c(Nc2cccnc2)ncnc1Nc1ccc2c(c1)OCO2 ZINC000040684809 183117440 /nfs/dbraw/zinc/11/74/40/183117440.db2.gz NXOWDNQRZUBRMX-UHFFFAOYSA-N 0 0 322.328 2.670 10 0 DFAERN Nc1c(NCc2ccco2)ncnc1N1CCc2ccccc21 ZINC000040687349 183117768 /nfs/dbraw/zinc/11/77/68/183117768.db2.gz DTTKRXBUFMGLFU-UHFFFAOYSA-N 0 0 307.357 2.958 10 0 DFAERN Nc1c(NCc2cccnc2)ncnc1N1CCc2ccccc21 ZINC000040686378 183118019 /nfs/dbraw/zinc/11/80/19/183118019.db2.gz OIVSESJFUBDDHA-UHFFFAOYSA-N 0 0 318.384 2.760 10 0 DFAERN CC(C)Nc1ncnc(Nc2ccc(Br)cn2)c1N ZINC000040708153 183121095 /nfs/dbraw/zinc/12/10/95/183121095.db2.gz LJDPXBCKEUYLFM-UHFFFAOYSA-N 0 0 323.198 2.780 10 0 DFAERN CCNc1ncnc(Nc2cccc(Br)c2)c1N ZINC000040707484 183121173 /nfs/dbraw/zinc/12/11/73/183121173.db2.gz ONERGDXUJNZWBI-UHFFFAOYSA-N 0 0 308.183 2.997 10 0 DFAERN Cc1cc(C)n(-c2ncnc(Nc3ccc(F)cc3F)c2N)n1 ZINC000040800311 183135279 /nfs/dbraw/zinc/13/52/79/183135279.db2.gz ZCIKOZOLKSVXEG-UHFFFAOYSA-N 0 0 316.315 2.883 10 0 DFAERN CC(=O)Nc1ccc(Nc2ncnc(OC(C)C)c2N)cc1 ZINC000040795880 183135395 /nfs/dbraw/zinc/13/53/95/183135395.db2.gz YFKOLYWDNWDMIR-UHFFFAOYSA-N 0 0 301.350 2.548 10 0 DFAERN CC(C)C[C@H](NC(=O)c1ccccc1)c1nnc2ncccn21 ZINC000040819092 183137391 /nfs/dbraw/zinc/13/73/91/183137391.db2.gz DUDGUMABTZSJSJ-AWEZNQCLSA-N 0 0 309.373 2.642 10 0 DFAERN Cc1cccc2sc(Nc3ncnc(N(C)C)c3N)nc21 ZINC000040723528 183124273 /nfs/dbraw/zinc/12/42/73/183124273.db2.gz LQGODVUGUBTRAE-UHFFFAOYSA-N 0 0 300.391 2.787 10 0 DFAERN Nc1c(Oc2cccc3cccnc32)ncnc1-n1ccnc1 ZINC000040752247 183129068 /nfs/dbraw/zinc/12/90/68/183129068.db2.gz SVIYJJYKSHAMMS-UHFFFAOYSA-N 0 0 304.313 2.585 10 0 DFAERN CCCC(=O)Oc1ccc2cc(C(=O)OCC)c(=O)oc2c1 ZINC000040889924 183146674 /nfs/dbraw/zinc/14/66/74/183146674.db2.gz HOVADLRRQRGMMG-UHFFFAOYSA-N 0 0 304.298 2.675 10 0 DFAERN COCCNC(=O)/C=C/c1ccc(OCCC(C)C)c(OC)c1 ZINC000040942242 183149782 /nfs/dbraw/zinc/14/97/82/183149782.db2.gz BNTJQXYSMRWTET-SOFGYWHQSA-N 0 0 321.417 2.896 10 0 DFAERN Cc1cc(C)nc(C(=O)Nc2sc3c(c2C(N)=O)CCC3)c1 ZINC000041005321 183155225 /nfs/dbraw/zinc/15/52/25/183155225.db2.gz ANBCCVSFUYUBDI-UHFFFAOYSA-N 0 0 315.398 2.600 10 0 DFAERN Cc1ccc(NC(=O)c2cn(C)c3ccc(F)cc3c2=O)nc1 ZINC000041056219 183159966 /nfs/dbraw/zinc/15/99/66/183159966.db2.gz CCEPVJMHBCXYSP-UHFFFAOYSA-N 0 0 311.316 2.633 10 0 DFAERN CCCC(=O)Oc1ccc2cc(C(=O)NC(C)C)c(=O)oc2c1 ZINC000040891013 183145979 /nfs/dbraw/zinc/14/59/79/183145979.db2.gz QNTOOLBEIGVJJT-UHFFFAOYSA-N 0 0 317.341 2.637 10 0 DFAERN CNC(=O)[C@H]1C[C@H]2C[C@H](C2(C)C)[C@]1(C)NC(=O)OC(C)(C)C ZINC000041701796 183217961 /nfs/dbraw/zinc/21/79/61/183217961.db2.gz YYIOUIMMZRRKRK-SHFDMQKMSA-N 0 0 310.438 2.698 10 0 DFAERN COC(=O)CCN(C)C(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000042265590 183247304 /nfs/dbraw/zinc/24/73/04/183247304.db2.gz PKASZIJPKYBEHP-UHFFFAOYSA-N 0 0 304.173 2.557 10 0 DFAERN CCN(C[C@@H](C)C(N)=S)C(=O)c1c(F)cccc1Cl ZINC000042443174 183271029 /nfs/dbraw/zinc/27/10/29/183271029.db2.gz GIBAPVVEDQBNBC-MRVPVSSYSA-N 0 0 302.802 2.863 10 0 DFAERN CCN(CCC(N)=S)C(=O)c1ccc(Br)cc1 ZINC000042451966 183271803 /nfs/dbraw/zinc/27/18/03/183271803.db2.gz QDYDHJPVXQDDAC-UHFFFAOYSA-N 0 0 315.236 2.587 10 0 DFAERN Cc1nn([C@H]2CCOc3ccccc32)c(N)c1Br ZINC000043668547 183378382 /nfs/dbraw/zinc/37/83/82/183378382.db2.gz DKGXEDZIBIKTOX-JTQLQIEISA-N 0 0 308.179 2.908 10 0 DFAERN COc1ccc(CCN/C=C2/C(=O)Nc3ccccc32)cc1OC ZINC000103775261 193958204 /nfs/dbraw/zinc/95/82/04/193958204.db2.gz SRTWRMZLLXXHGO-NTCAYCPXSA-N 0 0 324.380 2.829 10 0 DFAERN Cc1nc(CNC(=O)c2nc(Cl)ccc2Cl)oc1C ZINC000048821817 183689466 /nfs/dbraw/zinc/68/94/66/183689466.db2.gz OYPLYLRZNUZYPS-UHFFFAOYSA-N 0 0 300.145 2.923 10 0 DFAERN Nc1ccc(Br)cc1-c1nc(-c2ncccn2)no1 ZINC000050208620 183777665 /nfs/dbraw/zinc/77/76/65/183777665.db2.gz LZJQPFOMRMCRNL-UHFFFAOYSA-N 0 0 318.134 2.538 10 0 DFAERN O=S(=O)(c1ccccc1N[C@H]1CCCOC1)C(F)(F)F ZINC000109548131 194272648 /nfs/dbraw/zinc/27/26/48/194272648.db2.gz DXGPFQBHYXQAMK-VIFPVBQESA-N 0 0 309.309 2.571 10 0 DFAERN Cc1cc(C(=O)NC2CCCC2)nc2cc(-c3ccccn3)nn21 ZINC000065246118 291752690 /nfs/dbraw/zinc/75/26/90/291752690.db2.gz GPSWINZQAYBFAX-UHFFFAOYSA-N 0 0 321.384 2.772 10 0 DFAERN COc1ccc(-c2cc(=O)[nH]c(Nc3ccc(F)cn3)n2)cc1 ZINC000057341890 184034282 /nfs/dbraw/zinc/03/42/82/184034282.db2.gz GMDXCHQGVHLDLP-UHFFFAOYSA-N 0 0 312.304 2.723 10 0 DFAERN O=c1[nH]c(NCc2ccc(Br)cc2)nc2c1CCC2 ZINC000057342988 184034293 /nfs/dbraw/zinc/03/42/93/184034293.db2.gz BDCFRGBWCRLJGW-UHFFFAOYSA-N 0 0 320.190 2.633 10 0 DFAERN COCc1cc(=O)[nH]c(Nc2ccc(OC(F)(F)F)cc2)n1 ZINC000057343220 184034319 /nfs/dbraw/zinc/03/43/19/184034319.db2.gz UHTMLOCMPXJAOT-UHFFFAOYSA-N 0 0 315.251 2.559 10 0 DFAERN CCCNC(=O)[C@H](C)Oc1ccc(C=O)cc1Br ZINC000058615365 184125114 /nfs/dbraw/zinc/12/51/14/184125114.db2.gz RXNSIJVYKSOWOL-VIFPVBQESA-N 0 0 314.179 2.555 10 0 DFAERN C[C@H]1CN(C(=O)c2cc(N)c(Cl)c(Cl)c2)CCCO1 ZINC000061913718 184195341 /nfs/dbraw/zinc/19/53/41/184195341.db2.gz JHXRKKQGMAVORF-QMMMGPOBSA-N 0 0 303.189 2.827 10 0 DFAERN CCOc1cccc(OCCC[N@@H+]2CCCC[C@H]2C(=O)[O-])c1 ZINC000062455328 184237274 /nfs/dbraw/zinc/23/72/74/184237274.db2.gz RYLUMBNCWOEOPD-INIZCTEOSA-N 0 0 307.390 2.793 10 0 DFAERN C[C@H]1CC(=O)N(C(=O)c2cc(Br)cn2C2CC2)C1 ZINC000062817966 184253968 /nfs/dbraw/zinc/25/39/68/184253968.db2.gz ZNHILQAMORBSHH-QMMMGPOBSA-N 0 0 311.179 2.594 10 0 DFAERN CC[NH2+][C@H](CCSc1ccc(Br)cc1)C(=O)[O-] ZINC000062596943 184244943 /nfs/dbraw/zinc/24/49/43/184244943.db2.gz LNKCTNQBHYHHDA-LLVKDONJSA-N 0 0 318.236 2.994 10 0 DFAERN CC(C)CC(=O)N1CCC[C@@](C)(C(=O)NCc2ccccc2)C1 ZINC000065058519 184310010 /nfs/dbraw/zinc/31/00/10/184310010.db2.gz RGFDILWXRIPLQI-LJQANCHMSA-N 0 0 316.445 2.978 10 0 DFAERN CC(C)CC(=O)N1CCC[C@](C)(C(=O)NCc2ccccc2)C1 ZINC000065058520 184310025 /nfs/dbraw/zinc/31/00/25/184310025.db2.gz RGFDILWXRIPLQI-IBGZPJMESA-N 0 0 316.445 2.978 10 0 DFAERN Cc1ccn(-c2ccnc(NCc3cc(F)cc(F)c3)n2)n1 ZINC000065240331 184317033 /nfs/dbraw/zinc/31/70/33/184317033.db2.gz PIKSWBAPYOTDMS-UHFFFAOYSA-N 0 0 301.300 2.861 10 0 DFAERN C[C@H](c1nccs1)N(C)C(=O)c1nn(C)c2c1CCCC2 ZINC000065396120 184335042 /nfs/dbraw/zinc/33/50/42/184335042.db2.gz BNNNVZMWMNIMDZ-SNVBAGLBSA-N 0 0 304.419 2.589 10 0 DFAERN C[C@@H](C(=O)NCc1cnc2c(c1)CCC2)n1cnc2ccccc21 ZINC000065382879 184332707 /nfs/dbraw/zinc/33/27/07/184332707.db2.gz VJJPSJSCMDFLIB-ZDUSSCGKSA-N 0 0 320.396 2.797 10 0 DFAERN CCC(=O)Nc1cccc(OCC(=O)N2CC=C[C@@H]2C(C)C)c1 ZINC000065470006 184350947 /nfs/dbraw/zinc/35/09/47/184350947.db2.gz JLZCWUCCPSXXFZ-MRXNPFEDSA-N 0 0 316.401 2.837 10 0 DFAERN O=C(Nc1nccs1)c1nc(C2CC2)nn1-c1ccccc1 ZINC000065525562 184359800 /nfs/dbraw/zinc/35/98/00/184359800.db2.gz BALPDQWBNOSLIW-UHFFFAOYSA-N 0 0 311.370 2.854 10 0 DFAERN Cc1cc(C)c(C(=O)N2CCNC[C@@H]2c2cccc(F)c2)[nH]1 ZINC000261925473 291796906 /nfs/dbraw/zinc/79/69/06/291796906.db2.gz IZDGXAMSSWFGFJ-OAHLLOKOSA-N 0 0 301.365 2.557 10 0 DFAERN CC(=O)Nc1ccccc1[C@H]1CN(C(N)=O)c2ccccc2N1 ZINC000616584319 399486997 /nfs/dbraw/zinc/48/69/97/399486997.db2.gz JWFRZGQTVVQBLP-OAHLLOKOSA-N 0 0 310.357 2.697 10 0 DFAERN CS(=O)(=O)N1c2ccccc2CC[C@@H]1c1ccc(CO)cc1 ZINC000616596443 399487976 /nfs/dbraw/zinc/48/79/76/399487976.db2.gz ZHNVEFRRLNGKNU-QGZVFWFLSA-N 0 0 317.410 2.632 10 0 DFAERN CC(C)(C)OC(=O)N1CCNC[C@H]1c1cnnc2ccccc21 ZINC000616603847 399488775 /nfs/dbraw/zinc/48/87/75/399488775.db2.gz HDTHCBHWWISGQN-HNNXBMFYSA-N 0 0 314.389 2.511 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCC[C@@H](c2ncco2)CC1 ZINC000616628901 399491914 /nfs/dbraw/zinc/49/19/14/399491914.db2.gz NIJOZLUJZDGRQK-CYBMUJFWSA-N 0 0 306.387 2.633 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCC[C@H]1c1ccccc1CO ZINC000616630993 399492824 /nfs/dbraw/zinc/49/28/24/399492824.db2.gz FEIBHFSZTVRCQM-KRWDZBQOSA-N 0 0 317.410 2.705 10 0 DFAERN CC(C)(C)OC(=O)N1CCN[C@H](c2cccc3ccnnc32)C1 ZINC000616632809 399493094 /nfs/dbraw/zinc/49/30/94/399493094.db2.gz WUGYTBFMSWSGQX-AWEZNQCLSA-N 0 0 314.389 2.511 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCOC[C@@H]1c1ccccc1F ZINC000616639130 399493320 /nfs/dbraw/zinc/49/33/20/399493320.db2.gz LDNOOXATGMTGIW-OAHLLOKOSA-N 0 0 324.396 2.724 10 0 DFAERN CC(C)(C)OC(=O)Nc1cccc([C@@H]2C[NH2+]CCN2C(=O)[O-])c1 ZINC000616636112 399493523 /nfs/dbraw/zinc/49/35/23/399493523.db2.gz OJBBXWOQUWECCB-ZDUSSCGKSA-N 0 0 321.377 2.658 10 0 DFAERN CCOC(=O)N1CCOCC[C@@H]1c1ccccc1NC(C)=O ZINC000616657615 399494899 /nfs/dbraw/zinc/49/48/99/399494899.db2.gz CRFFCFCDKJUNGC-OAHLLOKOSA-N 0 0 306.362 2.565 10 0 DFAERN CCOC(=O)N1CCCO[C@@H](c2ccc3ccnnc3c2)C1 ZINC000616653598 399495120 /nfs/dbraw/zinc/49/51/20/399495120.db2.gz YMPYVNAQTKDTRS-OAHLLOKOSA-N 0 0 301.346 2.550 10 0 DFAERN CCOC(=O)N1CCOC[C@@H](c2cnc3ccccc3c2)C1 ZINC000616662198 399495807 /nfs/dbraw/zinc/49/58/07/399495807.db2.gz XVGXFCREAYZBNL-HNNXBMFYSA-N 0 0 300.358 2.807 10 0 DFAERN CCOC(=O)c1ccccc1[C@@H]1CCN(C(=O)OCC)CCO1 ZINC000616664649 399495880 /nfs/dbraw/zinc/49/58/80/399495880.db2.gz RDCPQWOZNNNZSS-HNNXBMFYSA-N 0 0 321.373 2.783 10 0 DFAERN COC(=O)N1C[C@@H](c2ccc(C(N)=O)cc2)Cc2ccccc21 ZINC000616670544 399496204 /nfs/dbraw/zinc/49/62/04/399496204.db2.gz IFJCOEKSZLPFDS-HNNXBMFYSA-N 0 0 310.353 2.698 10 0 DFAERN OCCN1CC[C@@H](c2ccc3ccnnc3c2)c2ccccc21 ZINC000616673375 399496938 /nfs/dbraw/zinc/49/69/38/399496938.db2.gz AOLQGFKVQYNLLL-INIZCTEOSA-N 0 0 305.381 2.964 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](S(C)(=O)=O)c2ccccc21 ZINC000616674046 399497140 /nfs/dbraw/zinc/49/71/40/399497140.db2.gz CIQWHPPNVYOSMZ-CYBMUJFWSA-N 0 0 311.403 2.918 10 0 DFAERN CC(C)(C)OC(=O)NCC[C@@H]1CCN(C(N)=O)c2ccccc21 ZINC000616675059 399497171 /nfs/dbraw/zinc/49/71/71/399497171.db2.gz NLFRTVRDOMFIQB-GFCCVEGCSA-N 0 0 319.405 2.974 10 0 DFAERN CS(=O)(=O)N1C[C@H](c2cccc(F)c2)Cc2ccccc21 ZINC000616672610 399497175 /nfs/dbraw/zinc/49/71/75/399497175.db2.gz HHDBJEZSWBXVRZ-CQSZACIVSA-N 0 0 305.374 2.932 10 0 DFAERN COC(=O)N1CCc2ccccc2[C@H]1c1ccccc1CCO ZINC000616680440 399497441 /nfs/dbraw/zinc/49/74/41/399497441.db2.gz UOMJBIRSLSRASK-SFHVURJKSA-N 0 0 311.381 2.935 10 0 DFAERN CC(C)(C)OC(=O)N1C[C@H](c2cnno2)Nc2ccccc21 ZINC000616683913 399498103 /nfs/dbraw/zinc/49/81/03/399498103.db2.gz IBRRNYHFWGVGHB-LLVKDONJSA-N 0 0 302.334 2.978 10 0 DFAERN O=S(=O)(c1ccccc1)N1c2ccccc2NC[C@@H]1C(F)F ZINC000616683154 399498156 /nfs/dbraw/zinc/49/81/56/399498156.db2.gz CQCVETBKXYCDTI-CQSZACIVSA-N 0 0 324.352 2.941 10 0 DFAERN CC(=O)N1CCO[C@H](c2ccccc2NC(=O)OC(C)(C)C)C1 ZINC000616647285 399494432 /nfs/dbraw/zinc/49/44/32/399494432.db2.gz GKGNLCMKDIGZKD-HNNXBMFYSA-N 0 0 320.389 2.953 10 0 DFAERN CC(C)(C)OC(=O)NCC[C@H]1c2ccccc2CCN1C(N)=O ZINC000616692349 399499883 /nfs/dbraw/zinc/49/98/83/399499883.db2.gz NZVIZXKIROHJIX-AWEZNQCLSA-N 0 0 319.405 2.579 10 0 DFAERN COC(=O)N1C[C@H](c2ccccc2C(N)=O)Nc2ccccc21 ZINC000616685789 399498968 /nfs/dbraw/zinc/49/89/68/399498968.db2.gz SVQQKISOERYJQZ-CQSZACIVSA-N 0 0 311.341 2.525 10 0 DFAERN CCCCc1ccc(N2C(=N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000033558757 257130070 /nfs/dbraw/zinc/13/00/70/257130070.db2.gz ZZAAUTBYEHHSEQ-KGLIPLIRSA-N 0 0 324.471 2.683 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@@]2(CNc3ccccc3C2)C1 ZINC000091303076 257137585 /nfs/dbraw/zinc/13/75/85/257137585.db2.gz VMSFECQMBFDIEN-KRWDZBQOSA-N 0 0 304.390 2.661 10 0 DFAERN CCCCCN1c2cc(NC(=O)COC)ccc2O[C@@H](C)C1=O ZINC000016890783 134529701 /nfs/dbraw/zinc/52/97/01/134529701.db2.gz PHXVNJHMZWYARK-LBPRGKRZSA-N 0 0 320.389 2.576 10 0 DFAERN O=C(NCc1ccccn1)N1CCC[C@H](c2nccs2)C1 ZINC000172219505 145295825 /nfs/dbraw/zinc/29/58/25/145295825.db2.gz CJIRUUFJCJQCTI-LBPRGKRZSA-N 0 0 302.403 2.627 10 0 DFAERN CC[C@H](C)c1ccc(S(=O)(=O)N2C[C@H](C)N[C@@H](C)C2)cc1 ZINC000225169418 146003416 /nfs/dbraw/zinc/00/34/16/146003416.db2.gz XMGOSWAWRZPPOY-IHRRRGAJSA-N 0 0 310.463 2.571 10 0 DFAERN C[C@H](C(=O)N1C[C@H](C)C[C@H](C)C1)N1CCCc2c(N)cccc21 ZINC000261734875 146267906 /nfs/dbraw/zinc/26/79/06/146267906.db2.gz HSIXLWSRRISXOX-QLFBSQMISA-N 0 0 315.461 2.914 10 0 DFAERN C[C@@H](C(=O)Nc1nccs1)N1CCCc2c(N)cccc21 ZINC000261882882 146294427 /nfs/dbraw/zinc/29/44/27/146294427.db2.gz RIKRIJJSDDBKHW-JTQLQIEISA-N 0 0 302.403 2.505 10 0 DFAERN Nc1cccc2c1CCCN2[C@@H]1CCc2ccccc2NC1=O ZINC000261964659 146311004 /nfs/dbraw/zinc/31/10/04/146311004.db2.gz YECVOKKEHMXAOQ-GOSISDBHSA-N 0 0 307.397 2.975 10 0 DFAERN C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)Cc1ccc(N)cn1 ZINC000262419920 146358185 /nfs/dbraw/zinc/35/81/85/146358185.db2.gz DXOZZFBUPTXMGP-JTQLQIEISA-N 0 0 305.328 2.704 10 0 DFAERN CCC[C@@H]([NH2+][C@H](C)CC(=O)Nc1cccc(C)c1C)C(=O)[O-] ZINC000263427106 146472710 /nfs/dbraw/zinc/47/27/10/146472710.db2.gz QYIZOFDSIFERLJ-IUODEOHRSA-N 0 0 306.406 2.863 10 0 DFAERN Cc1ccc(NC(=O)Nc2nnc3ccccn32)c(Cl)c1 ZINC000065314548 425902719 /nfs/dbraw/zinc/90/27/19/425902719.db2.gz LHARUHPPSUVBAX-UHFFFAOYSA-N 0 0 301.737 3.335 10 0 DFAERN COC(=O)CC[C@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000002577446 425597505 /nfs/dbraw/zinc/59/75/05/425597505.db2.gz BYUBOFUEUDJNCQ-CQSZACIVSA-N 0 0 305.374 2.988 10 0 DFAERN CCCCNS(=O)(=O)c1cnn(-c2ccccc2)c1Cl ZINC000003156922 425610000 /nfs/dbraw/zinc/61/00/00/425610000.db2.gz CCUOPIKDIRKBAI-UHFFFAOYSA-N 0 0 313.810 2.604 10 0 DFAERN CC(C)CCN1C[C@H](C(=O)NCc2ccccc2Cl)CC1=O ZINC000000219165 425547009 /nfs/dbraw/zinc/54/70/09/425547009.db2.gz TZXFETKILFQISW-CQSZACIVSA-N 0 0 322.836 2.851 10 0 DFAERN COc1ccc(OC)c(NC(=O)c2cn3c(cccc3C)n2)c1 ZINC000015083149 425779525 /nfs/dbraw/zinc/77/95/25/425779525.db2.gz RONRHIMYHVRMSF-UHFFFAOYSA-N 0 0 311.341 2.912 10 0 DFAERN Cc1n[nH]c(-n2cnnc2)c1NC(=O)c1ccc(C(C)(C)C)cc1 ZINC000013365453 425753331 /nfs/dbraw/zinc/75/33/31/425753331.db2.gz KORBDYLXQZSNRF-UHFFFAOYSA-N 0 0 324.388 2.849 10 0 DFAERN CS(=O)(=O)Cc1cc(Br)c2ncccc2c1 ZINC000034004193 425842612 /nfs/dbraw/zinc/84/26/12/425842612.db2.gz UCKPWNMYZBUNCK-UHFFFAOYSA-N 0 0 300.177 2.542 10 0 DFAERN O=C([C@@H]1CCCc2cccnc21)N1CC[C@H](Oc2ccncc2)C1 ZINC000333093492 268373821 /nfs/dbraw/zinc/37/38/21/268373821.db2.gz BSAYPAXABUTAAO-DLBZAZTESA-N 0 0 323.396 2.576 10 0 DFAERN CS[C@H]1CCC[C@@H](NC(=O)c2ccnc3[nH]c(C)nc32)C1 ZINC000333107728 268375047 /nfs/dbraw/zinc/37/50/47/268375047.db2.gz DVKZMYXSUMJBQD-MNOVXSKESA-N 0 0 304.419 2.670 10 0 DFAERN CC(C)n1c([C@@H]2CCCCO2)nnc1N1C[C@@H](C)O[C@H](C)C1 ZINC000333153375 268378517 /nfs/dbraw/zinc/37/85/17/268378517.db2.gz IDVBCEJIQWGHBZ-MCIONIFRSA-N 0 0 308.426 2.714 10 0 DFAERN Cc1nc2c(nccc2C(=O)NCCO[C@H]2CCCC[C@H]2C)[nH]1 ZINC000333247881 268386064 /nfs/dbraw/zinc/38/60/64/268386064.db2.gz JRUFMTCASVZRII-RISCZKNCSA-N 0 0 316.405 2.591 10 0 DFAERN CN(C)c1nc2ccc(NC(=O)NC[C@H]3CCSC3)cc2o1 ZINC000333272003 268388001 /nfs/dbraw/zinc/38/80/01/268388001.db2.gz HVSIQMXRRKWUFE-SNVBAGLBSA-N 0 0 320.418 2.768 10 0 DFAERN CC[C@@H]1CN(c2nnc([C@H]3CCCCO3)n2C(C)C)CCO1 ZINC000333277973 268388489 /nfs/dbraw/zinc/38/84/89/268388489.db2.gz XHKQYAZPXJWAOG-ZIAGYGMSSA-N 0 0 308.426 2.716 10 0 DFAERN Cc1csc([C@@H]2COCCN2C(=O)N[C@H]2CC[C@@H](C)C2)n1 ZINC000333297443 268389816 /nfs/dbraw/zinc/38/98/16/268389816.db2.gz GVIDOEMKTOQBLE-WXHSDQCUSA-N 0 0 309.435 2.723 10 0 DFAERN Cc1nc2c(nccc2C(=O)NCC2(C)Cc3ccccc3C2)[nH]1 ZINC000333329425 268392100 /nfs/dbraw/zinc/39/21/00/268392100.db2.gz YJBCZBJFAFDYLB-UHFFFAOYSA-N 0 0 320.396 2.801 10 0 DFAERN C[C@@H]1C[C@@H](C(=O)Nc2ccc(NC3CCOCC3)cc2)CO1 ZINC000333507512 268401384 /nfs/dbraw/zinc/40/13/84/268401384.db2.gz XAWFJLSUQPZITQ-CHWSQXEVSA-N 0 0 304.390 2.641 10 0 DFAERN O=C1CCCc2nc(N3CC[C@]4(O)CCCC[C@@H]4C3)ccc21 ZINC000333573961 268405071 /nfs/dbraw/zinc/40/50/71/268405071.db2.gz QFKDXVWNFWXVPU-FZKQIMNGSA-N 0 0 300.402 2.732 10 0 DFAERN Cc1cc(C(=O)N2CC3(CCCCC3)[C@H]2C(C)C)[nH]c(=O)n1 ZINC000333798585 268417872 /nfs/dbraw/zinc/41/78/72/268417872.db2.gz ZMZMJURDEBNYTH-CQSZACIVSA-N 0 0 303.406 2.922 10 0 DFAERN CC(C)(C)OC(=O)NC1CCN(CC(=O)c2cccs2)CC1 ZINC000070459687 425972898 /nfs/dbraw/zinc/97/28/98/425972898.db2.gz GCGWOXWZCWIQLF-UHFFFAOYSA-N 0 0 324.446 2.920 10 0 DFAERN O=C(Nc1cnccn1)c1cnc2[nH]cc(-c3ccoc3)c2c1 ZINC000136856888 426247292 /nfs/dbraw/zinc/24/72/92/426247292.db2.gz CYKJCSVGNQLDCM-UHFFFAOYSA-N 0 0 305.297 2.865 10 0 DFAERN CCCC[C@H]1C(=O)NCC12CCN(C(=O)OC(C)(C)C)CC2 ZINC000091353297 426341692 /nfs/dbraw/zinc/34/16/92/426341692.db2.gz GEXOXBXZZCLIAY-ZDUSSCGKSA-N 0 0 310.438 2.940 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](NCC(=O)c2cccs2)C1 ZINC000095083066 426363298 /nfs/dbraw/zinc/36/32/98/426363298.db2.gz WFNGVJCLKSNTDN-NSHDSACASA-N 0 0 310.419 2.530 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(Nc2nccc(Cl)n2)CC1 ZINC000095083501 426363719 /nfs/dbraw/zinc/36/37/19/426363719.db2.gz OHUSVIJEAZGDND-UHFFFAOYSA-N 0 0 312.801 2.941 10 0 DFAERN O=C(Nc1cncnc1)N1C(=O)Cc2cc(-c3ccco3)ccc21 ZINC000096190934 426405745 /nfs/dbraw/zinc/40/57/45/426405745.db2.gz IEMUJRIPCWGDTR-UHFFFAOYSA-N 0 0 320.308 2.858 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccnc(Cl)n1 ZINC000095085841 426364076 /nfs/dbraw/zinc/36/40/76/426364076.db2.gz AEGKKJMFKRWAHI-SNVBAGLBSA-N 0 0 313.785 2.908 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](C[S@@](=O)Cc2cccnc2)C1 ZINC000095084422 426364160 /nfs/dbraw/zinc/36/41/60/426364160.db2.gz FWTCKVXSQHHDND-JLCFBVMHSA-N 0 0 324.446 2.587 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1CNc1nc2cccnc2[nH]1 ZINC000095085770 426364308 /nfs/dbraw/zinc/36/43/08/426364308.db2.gz CFTHOWRXVJDBBT-NSHDSACASA-N 0 0 317.393 2.769 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(C[S@](=O)c2ccccn2)CC1 ZINC000095084322 426364372 /nfs/dbraw/zinc/36/43/72/426364372.db2.gz NCJDELXIRZKBJC-JOCHJYFZSA-N 0 0 324.446 2.836 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(COCC(=O)c2ccc[nH]2)CC1 ZINC000095084133 426364558 /nfs/dbraw/zinc/36/45/58/426364558.db2.gz FMHUJYDJRMCFPT-UHFFFAOYSA-N 0 0 322.405 2.861 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](COc2ncc(Cl)cn2)C1 ZINC000095084025 426364595 /nfs/dbraw/zinc/36/45/95/426364595.db2.gz JMBSNLNUPXUXHK-JTQLQIEISA-N 0 0 313.785 2.766 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H](Nc2nccc(Cl)n2)C1 ZINC000095084460 426364637 /nfs/dbraw/zinc/36/46/37/426364637.db2.gz IXZHFYGAWONORV-JTQLQIEISA-N 0 0 312.801 2.941 10 0 DFAERN C[C@H](OC1CCN(C(=O)OC(C)(C)C)CC1)c1cnccn1 ZINC000095089329 426365404 /nfs/dbraw/zinc/36/54/04/426365404.db2.gz WSDNBAVNQXEKMG-LBPRGKRZSA-N 0 0 307.394 2.954 10 0 DFAERN Cc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)nc(Cl)n1 ZINC000095089942 426365423 /nfs/dbraw/zinc/36/54/23/426365423.db2.gz JVDXLUWPPIZBPL-JTQLQIEISA-N 0 0 313.785 2.827 10 0 DFAERN COC(=O)c1cc(OC(C)=O)c2cc(OC)cc(OC)c2c1 ZINC000095937549 426374663 /nfs/dbraw/zinc/37/46/63/426374663.db2.gz HMJMLRHVMMUYOR-UHFFFAOYSA-N 0 0 304.298 2.569 10 0 DFAERN CC(C)(C)NC(=O)OC[C@H]1CN(c2cccc(F)c2)C(=O)O1 ZINC000095936491 426374827 /nfs/dbraw/zinc/37/48/27/426374827.db2.gz YEOAGLVHKBTCBH-GFCCVEGCSA-N 0 0 310.325 2.676 10 0 DFAERN O[C@H]1Cc2ccccc2[C@H]1Nc1nccc(-c2cccnc2)n1 ZINC000097785269 426474760 /nfs/dbraw/zinc/47/47/60/426474760.db2.gz RPVVWEANGJELTL-DLBZAZTESA-N 0 0 304.353 2.609 10 0 DFAERN CCOC(=O)[C@@H](Nc1ccc(OC)cc1)C(=O)c1ccccc1 ZINC000098179441 426480521 /nfs/dbraw/zinc/48/05/21/426480521.db2.gz DGWNBMFTIRTHNJ-INIZCTEOSA-N 0 0 313.353 2.922 10 0 DFAERN COc1ccc(-c2cc3[nH]c4c(c(=O)n3n2)CCC4)cc1OC ZINC000100255431 426481628 /nfs/dbraw/zinc/48/16/28/426481628.db2.gz HUMFVNNZMLXYJV-UHFFFAOYSA-N 0 0 311.341 2.608 10 0 DFAERN OCCNc1ccc(Sc2ccc(NCCO)cc2)cc1 ZINC000221543018 426579359 /nfs/dbraw/zinc/57/93/59/426579359.db2.gz GRMWMQWFHJDMKJ-UHFFFAOYSA-N 0 0 304.415 2.646 10 0 DFAERN Nc1nc(N)c2c(n1)nc(-c1ccccc1)nc2-c1ccccc1 ZINC000222466649 426582995 /nfs/dbraw/zinc/58/29/95/426582995.db2.gz XAVKWWXLBNVPGT-UHFFFAOYSA-N 0 0 314.352 2.918 10 0 DFAERN COc1cc2c(cc1C)[S@@](=O)C(C(=O)OC(C)C)=C2Cl ZINC000250932953 427156777 /nfs/dbraw/zinc/15/67/77/427156777.db2.gz ZFKNXKOIZWOFAN-HXUWFJFHSA-N 0 0 314.790 2.984 10 0 DFAERN CCN(C[C@@H]1CCCO1)C(=O)NC1CCC2(CCOCC2)CC1 ZINC000333346092 271371514 /nfs/dbraw/zinc/37/15/14/271371514.db2.gz URYHYSNWVHCTBL-INIZCTEOSA-N 0 0 324.465 2.936 10 0 DFAERN CC1(O)CCN(C(=O)c2ccncc2Oc2ccccc2)CC1 ZINC000333443731 271374588 /nfs/dbraw/zinc/37/45/88/271374588.db2.gz KHUHMLUMAJJZDK-UHFFFAOYSA-N 0 0 312.369 2.861 10 0 DFAERN CC(C)[C@H]1N(C(=O)N[C@@H]2CCO[C@H](C(C)C)C2)C[C@]12CCCO2 ZINC000333578164 271379902 /nfs/dbraw/zinc/37/99/02/271379902.db2.gz JRKWBVXOIPOJHS-KYHPRHEASA-N 0 0 324.465 2.789 10 0 DFAERN CC(C)[C@H]1N(C(=O)N[C@@H]2CCO[C@H](C(C)C)C2)C[C@@]12CCCO2 ZINC000333578159 271380228 /nfs/dbraw/zinc/38/02/28/271380228.db2.gz JRKWBVXOIPOJHS-HPFXQQBRSA-N 0 0 324.465 2.789 10 0 DFAERN CC(C)[C@@H]1N(C(=O)N[C@@H]2CCOC3(CCC3)C2)C[C@]12CCCO2 ZINC000333998496 271413420 /nfs/dbraw/zinc/41/34/20/271413420.db2.gz PQMWJTSLTBGFCB-RVKKMQEKSA-N 0 0 322.449 2.687 10 0 DFAERN O=C(NC[C@@H]1C[C@H]1C1CCCCC1)N1CCC[C@](F)(CO)C1 ZINC000334092722 271423505 /nfs/dbraw/zinc/42/35/05/271423505.db2.gz OVNRWENFBBSFNS-YQQAZPJKSA-N 0 0 312.429 2.709 10 0 DFAERN CC1(C)CC(=O)C=C(NNC(=O)COc2ccc(Cl)cc2)C1 ZINC000257353459 427334460 /nfs/dbraw/zinc/33/44/60/427334460.db2.gz RHPXRIHEHBGWBH-UHFFFAOYSA-N 0 0 322.792 2.970 10 0 DFAERN N#Cc1ccc(C=NNC(=O)CNc2ccccc2Cl)cc1 ZINC000257352722 427336195 /nfs/dbraw/zinc/33/61/95/427336195.db2.gz NAIJLMUJWKEYIJ-UHFFFAOYSA-N 0 0 312.760 2.774 10 0 DFAERN CCOC(=O)c1ccc(N2C(=O)[C@H]3CC[C@H](C)C[C@@H]3C2=O)cc1 ZINC000100394359 276444282 /nfs/dbraw/zinc/44/42/82/276444282.db2.gz HATHUEWNBMABDW-CQDKDKBSSA-N 0 0 315.369 2.789 10 0 DFAERN CCOc1cc(C(C)=O)cc(I)c1C#N ZINC000575649110 430087747 /nfs/dbraw/zinc/08/77/47/430087747.db2.gz XHVDLVVIGYVXNO-UHFFFAOYSA-N 0 0 315.110 2.764 10 0 DFAERN OCc1ccc(I)c(OC(F)F)c1F ZINC000575660429 430088654 /nfs/dbraw/zinc/08/86/54/430088654.db2.gz ZMLPMFPBOLEPTE-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN O=Cc1c(F)c(OC(F)F)ccc1I ZINC000575658218 430088691 /nfs/dbraw/zinc/08/86/91/430088691.db2.gz DLRBWPAPPYFWEN-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN OCc1cc(I)cc(F)c1OC(F)F ZINC000575658683 430088958 /nfs/dbraw/zinc/08/89/58/430088958.db2.gz HQONARKVZQVBBE-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN O=Cc1c(F)c(I)ccc1OC(F)F ZINC000575659915 430089007 /nfs/dbraw/zinc/08/90/07/430089007.db2.gz VQKUWGQBQMIIRR-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN COc1cc(O)c(I)c(OC(F)F)c1 ZINC000575662203 430089023 /nfs/dbraw/zinc/08/90/23/430089023.db2.gz TXICWNBTBALTRZ-UHFFFAOYSA-N 0 0 316.041 2.607 10 0 DFAERN Cc1c(I)cc(O)cc1OC(F)F ZINC000575664020 430090054 /nfs/dbraw/zinc/09/00/54/430090054.db2.gz SJLQGNMAOKOAAT-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN Cc1cc(O)c(I)c(OC(F)F)c1 ZINC000575663694 430090361 /nfs/dbraw/zinc/09/03/61/430090361.db2.gz IMXNZVCVOMPKSF-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN NS(=O)(=O)c1c(Br)c(Cl)ccc1C(F)F ZINC000575678002 430090832 /nfs/dbraw/zinc/09/08/32/430090832.db2.gz XCYRMFRBFNYDPT-UHFFFAOYSA-N 0 0 320.542 2.688 10 0 DFAERN NC(=O)c1cc(Cl)cc(OC(F)F)c1Br ZINC000575678941 430091092 /nfs/dbraw/zinc/09/10/92/430091092.db2.gz XSKKDAOBKKSTMT-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN COc1c(O)cc(I)cc1C(F)F ZINC000575669687 430091537 /nfs/dbraw/zinc/09/15/37/430091537.db2.gz JONDWMUGXKLRIL-UHFFFAOYSA-N 0 0 300.042 2.943 10 0 DFAERN NC(=O)c1cc(F)c(OC(F)(F)F)cc1Br ZINC000575689314 430093157 /nfs/dbraw/zinc/09/31/57/430093157.db2.gz BPDUONQREHQHDX-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN CCc1cc(Br)cc(C(N)=O)c1Br ZINC000575693740 430093444 /nfs/dbraw/zinc/09/34/44/430093444.db2.gz FTPODFCSJXHAEJ-UHFFFAOYSA-N 0 0 306.985 2.873 10 0 DFAERN NC(=O)c1cc(Br)cc(OC(F)(F)F)c1F ZINC000575689389 430093489 /nfs/dbraw/zinc/09/34/89/430093489.db2.gz HOCYOBGBNDZHKE-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN COC(=O)c1c(Br)cc(OC(F)F)cc1OC ZINC000575711054 430095759 /nfs/dbraw/zinc/09/57/59/430095759.db2.gz MVXGIGWGFQFARY-UHFFFAOYSA-N 0 0 311.078 2.846 10 0 DFAERN COC(=O)c1cc(N)c(OC(F)F)cc1OC(F)(F)F ZINC000575730591 430097969 /nfs/dbraw/zinc/09/79/69/430097969.db2.gz UPFNHEOLTHFTDP-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN Nc1cc(O)c(I)cc1C(F)(F)F ZINC000575728529 430098268 /nfs/dbraw/zinc/09/82/68/430098268.db2.gz RKFZVUDRJPAWJI-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN COc1c(N)c(I)ccc1C(F)(F)F ZINC000575728051 430098578 /nfs/dbraw/zinc/09/85/78/430098578.db2.gz MPILHIYWXWREQY-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN COC(=O)c1c(N)cc(OC(F)(F)F)cc1OC(F)F ZINC000575729616 430098932 /nfs/dbraw/zinc/09/89/32/430098932.db2.gz LACKTPVLQHXHJI-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN CNC(=O)c1ccc2cc([C@]3(O)CCn4cccc43)ccc2c1 ZINC000575319716 430078324 /nfs/dbraw/zinc/07/83/24/430078324.db2.gz ZPAHSSJLRJFTLZ-LJQANCHMSA-N 0 0 306.365 2.641 10 0 DFAERN CCN(CC)c1ccc(C(=O)C2CCN(C(C)=O)CC2)cc1 ZINC000575358324 430079114 /nfs/dbraw/zinc/07/91/14/430079114.db2.gz RVPBZPMIWZBBNP-UHFFFAOYSA-N 0 0 302.418 2.974 10 0 DFAERN CCOC(=O)c1ccc(Br)nc1OC(F)(F)F ZINC000575373729 430079811 /nfs/dbraw/zinc/07/98/11/430079811.db2.gz OGKKEHWZWQUGML-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN COC(=O)Cc1c(N)c(C(F)(F)F)ccc1Br ZINC000575379764 430080310 /nfs/dbraw/zinc/08/03/10/430080310.db2.gz BEIWOAUYIBUTJN-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN Cc1ccn(-c2cc(Cl)ccc2C(O)(O)C(F)(F)F)n1 ZINC000575441957 430084278 /nfs/dbraw/zinc/08/42/78/430084278.db2.gz KFDGSOMVVKUTIL-UHFFFAOYSA-N 0 0 306.671 2.534 10 0 DFAERN CC(C)(C)OC(=O)N1CC(O)(c2ncccc2C(F)(F)F)C1 ZINC000575447778 430084395 /nfs/dbraw/zinc/08/43/95/430084395.db2.gz UOEITXBWQSYZDN-UHFFFAOYSA-N 0 0 318.295 2.539 10 0 DFAERN COC(=O)[C@H]1C[C@H](C(F)(F)F)CN(C(=O)OC(C)(C)C)C1 ZINC000575441411 430084597 /nfs/dbraw/zinc/08/45/97/430084597.db2.gz NONJHXVASFECAD-IUCAKERBSA-N 0 0 311.300 2.595 10 0 DFAERN Nc1nnc(-c2scc(Br)c2Br)o1 ZINC000575594766 430084963 /nfs/dbraw/zinc/08/49/63/430084963.db2.gz MSSKCQQURVTEBJ-UHFFFAOYSA-N 0 0 324.985 2.905 10 0 DFAERN CCOc1ccc(C#N)c(I)c1OCC ZINC000575647166 430087384 /nfs/dbraw/zinc/08/73/84/430087384.db2.gz DMVXQEGEWMEYPX-UHFFFAOYSA-N 0 0 317.126 2.960 10 0 DFAERN CC(C)(C)[C@H]1CCc2onc(C(=O)NC[C@@H]3CCCO3)c2C1 ZINC000002803447 277259271 /nfs/dbraw/zinc/25/92/71/277259271.db2.gz PAJOGZHNSSUNFX-RYUDHWBXSA-N 0 0 306.406 2.734 10 0 DFAERN CC(C)(C)OC(=O)N1CCC2(CCN[C@@H]2C(F)(F)F)CC1 ZINC000091303043 278384101 /nfs/dbraw/zinc/38/41/01/278384101.db2.gz UXNQKSDMAUQSOE-JTQLQIEISA-N 0 0 308.344 2.928 10 0 DFAERN CCOc1ccc(-n2c(=O)c3c([nH]c2=S)CCS3)cc1 ZINC000100318934 279950491 /nfs/dbraw/zinc/95/04/91/279950491.db2.gz WMYMLNYFHPPZEN-UHFFFAOYSA-N 0 0 306.412 2.568 10 0 DFAERN N[C@@H](c1ccc(I)cc1)C(F)(F)F ZINC000072190911 295296051 /nfs/dbraw/zinc/29/60/51/295296051.db2.gz PUMZJABKRABMPH-ZETCQYMHSA-N 0 0 301.049 2.853 10 0 DFAERN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H]5O[C@@H]5C[C@@]43C)[C@@H]1CC(=O)[C@@H]2O ZINC000071973143 300874785 /nfs/dbraw/zinc/87/47/85/300874785.db2.gz QABCDBQAZBGBAC-XYNNSQQVSA-N 0 0 304.430 2.946 10 0 DFAERN Cc1[nH]nc2nc(C)cc(C(=O)N3CCCc4c(N)cccc43)c12 ZINC000261887271 302533137 /nfs/dbraw/zinc/53/31/37/302533137.db2.gz SGOHTGFIQAUARH-UHFFFAOYSA-N 0 0 321.384 2.750 10 0 DFAERN C[S@](=N)(=O)[C@H]1CCC[C@@H](n2cc(Br)cn2)C1 ZINC000584619736 337370719 /nfs/dbraw/zinc/37/07/19/337370719.db2.gz ZVPAKVPWUHHTHM-LSYCYVAJSA-N 0 0 306.229 2.806 10 0 DFAERN COCCCOc1cc(C[C@@H](NC=O)C2CCC2)ccc1OC ZINC000584604033 337371332 /nfs/dbraw/zinc/37/13/32/337371332.db2.gz GJJSRFKLIDXHAF-MRXNPFEDSA-N 0 0 321.417 2.568 10 0 DFAERN [NH3+][C@@H](Cc1ccc(Oc2ccc(O)cc2)c(Cl)c1)C(=O)[O-] ZINC000584591453 337373375 /nfs/dbraw/zinc/37/33/75/337373375.db2.gz CFRPTOPLURFXOM-ZDUSSCGKSA-N 0 0 307.733 2.792 10 0 DFAERN CON(C(=O)c1ccc(Br)cc1)[C@@H]1CCCO1 ZINC000584635599 337375303 /nfs/dbraw/zinc/37/53/03/337375303.db2.gz UKVRQWIYYJFTKY-NSHDSACASA-N 0 0 300.152 2.589 10 0 DFAERN Cc1nnn(Cc2cc(C(F)(F)F)ccc2Br)n1 ZINC000584625827 337375600 /nfs/dbraw/zinc/37/56/00/337375600.db2.gz VDGCFTQOYQKIFX-UHFFFAOYSA-N 0 0 321.100 2.811 10 0 DFAERN CCc1[nH]c(=O)c(C(=O)N(CC)CC)cc1Br ZINC000584633113 337377392 /nfs/dbraw/zinc/37/73/92/337377392.db2.gz TXDVREALMAERRC-UHFFFAOYSA-N 0 0 301.184 2.594 10 0 DFAERN COc1ccc(OC)c2c1CCC(=O)[C@@H]2C(=O)OC(C)(C)C ZINC000584662142 337378424 /nfs/dbraw/zinc/37/84/24/337378424.db2.gz PMLOULREANGGKE-HNNXBMFYSA-N 0 0 306.358 2.644 10 0 DFAERN CCOC(=O)[C@@H](CNC(=O)OC(C)(C)C)c1cccc(OC)c1 ZINC000309677297 337388223 /nfs/dbraw/zinc/38/82/23/337388223.db2.gz XOZJCMCSTKNHJJ-AWEZNQCLSA-N 0 0 323.389 2.867 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@](O)(C(F)(F)F)C(F)(F)C1 ZINC000504815838 337703503 /nfs/dbraw/zinc/70/35/03/337703503.db2.gz IXYHNGDUMGISFM-VIFPVBQESA-N 0 0 305.243 2.556 10 0 DFAERN CCOC(=O)[C@@H](CCOc1ccccc1)C(=O)C(F)(F)F ZINC000390823589 337977623 /nfs/dbraw/zinc/97/76/23/337977623.db2.gz CNEXKINNJCFTME-NSHDSACASA-N 0 0 304.264 2.766 10 0 DFAERN COc1ccc(C[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2O)cc1 ZINC000229631465 340528099 /nfs/dbraw/zinc/52/80/99/340528099.db2.gz WMLRVFWCEIPDCZ-GDBMZVCRSA-N 0 0 321.417 2.856 10 0 DFAERN Cc1oc2nc(CN3CCO[C@@H]4CCCC[C@@H]43)nc(N)c2c1C ZINC000328623236 534558188 /nfs/dbraw/zinc/55/81/88/534558188.db2.gz YRFHSIYNKURKNW-QWHCGFSZSA-N 0 0 316.405 2.565 10 0 DFAERN Cc1csc(-c2cccc(NC(=O)[C@]3(O)CCSC3)c2)n1 ZINC000305696155 534763850 /nfs/dbraw/zinc/76/38/50/534763850.db2.gz DOTJTPDFISIUKX-HNNXBMFYSA-N 0 0 320.439 2.925 10 0 DFAERN O=C(CC1(O)CCCC1)N[C@@H]1CCC[C@@H]1OCc1ccccc1 ZINC000157418613 526333081 /nfs/dbraw/zinc/33/30/81/526333081.db2.gz ARPPVILVBZEEBH-SJORKVTESA-N 0 0 317.429 2.936 10 0 DFAERN CC1(C)Cc2cccc(S(=O)(=O)N3CCCCCO3)c2O1 ZINC000328809873 527778855 /nfs/dbraw/zinc/77/88/55/527778855.db2.gz MOBJETAJIFRWTO-UHFFFAOYSA-N 0 0 311.403 2.506 10 0 DFAERN CCCO[C@@H]1CCCN(C(=O)C[C@@H]2CCCCNC2=O)CC1 ZINC000328798103 528602117 /nfs/dbraw/zinc/60/21/17/528602117.db2.gz WJEYYWJUPRRPOM-LSDHHAIUSA-N 0 0 310.438 2.941 10 0 DFAERN CC(C)[C@H](C(=O)N1CC[C@@H](c2cnn(C)c2)C1)c1ccncc1 ZINC000329307740 528913393 /nfs/dbraw/zinc/91/33/93/528913393.db2.gz ZGXGCIJFORMFGQ-WBVHZDCISA-N 0 0 312.417 2.571 10 0 DFAERN CC1(C)CN(C(=O)c2cnn3ccncc23)C[C@@H]1c1ccccc1 ZINC000329590060 529110030 /nfs/dbraw/zinc/11/00/30/529110030.db2.gz ZNZXFRWHGXNMOB-MRXNPFEDSA-N 0 0 320.396 2.995 10 0 DFAERN COc1ccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c2c1 ZINC000000346076 560178013 /nfs/dbraw/zinc/17/80/13/560178013.db2.gz GOMVNCXQVLUIGA-UHFFFAOYSA-N 0 0 309.321 2.943 10 0 in-vitro DFAERN CC[N@H+](CCC(=O)[O-])Cc1cc(F)ccc1Br ZINC000038024760 599780537 /nfs/dbraw/zinc/78/05/37/599780537.db2.gz MHJUSLTUTJDRID-UHFFFAOYSA-N 0 0 304.159 2.885 10 0 DFAERN O=C([O-])c1sc(N2CCC[C@H]([NH+]3CCCC3)C2)nc1Cl ZINC000394680971 600431027 /nfs/dbraw/zinc/43/10/27/600431027.db2.gz XZEQILDTUPLEJY-VIFPVBQESA-N 0 0 315.826 2.559 10 0 DFAERN C/C(=C/C[N@@H+](C)[C@@H]1CCCN(Cc2ccccc2)C1)C(=O)[O-] ZINC000388607217 601179921 /nfs/dbraw/zinc/17/99/21/601179921.db2.gz LJPSLPZWWWODTR-XBNGYDHASA-N 0 0 302.418 2.614 10 0 DFAERN O=C([O-])[C@H]([NH2+]C[C@H]1CCCO1)c1cc(Cl)cc(Cl)c1 ZINC000037956930 601970473 /nfs/dbraw/zinc/97/04/73/601970473.db2.gz XGZGRNOSPMIJCG-VXGBXAGGSA-N 0 0 304.173 2.888 10 0 DFAERN Cn1c(=O)cc(C(=O)NCc2ccccc2F)c2ccccc21 ZINC000074715043 185011771 /nfs/dbraw/zinc/01/17/71/185011771.db2.gz CWWMKIWAXUVFFO-UHFFFAOYSA-N 0 0 310.328 2.608 10 0 DFAERN CC(=O)N1N=C(c2cc(O)cc(O)c2)C[C@H]1c1ccc(O)cc1 ZINC000095591820 185382181 /nfs/dbraw/zinc/38/21/81/185382181.db2.gz YNBWJTOQPZIDIS-KRWDZBQOSA-N 0 0 312.325 2.501 10 0 DFAERN CSc1cc(I)c(OC2CC2)cn1 ZINC000095733573 185383699 /nfs/dbraw/zinc/38/36/99/185383699.db2.gz GMFKGAXDVWJWLN-UHFFFAOYSA-N 0 0 307.156 2.949 10 0 DFAERN C[Si](C)(C)C#Cc1nc(Br)c(Cl)nc1N ZINC000219353133 398346599 /nfs/dbraw/zinc/34/65/99/398346599.db2.gz FWKJVZYRJQREKF-UHFFFAOYSA-N 0 0 304.651 2.704 10 0 DFAERN Cc1cnn([C@@H]2CCCN(C(=O)C[C@@H]3CCCCC(=O)N3)C2)c1 ZINC000328652107 231286379 /nfs/dbraw/zinc/28/63/79/231286379.db2.gz JXCZLDJUQKVTTP-LSDHHAIUSA-N 0 0 318.421 2.644 10 0 DFAERN O=C(C[C@H]1CCCCC(=O)N1)N1CCOC2(CCCCC2)C1 ZINC000328642517 231278590 /nfs/dbraw/zinc/27/85/90/231278590.db2.gz FZDNXTIYUWJTFS-CQSZACIVSA-N 0 0 308.422 2.837 10 0 DFAERN Cc1ccc2c(n1)oc(C(=O)c1ccc(C)nc1C)c2NC(N)=O ZINC000000023188 398345413 /nfs/dbraw/zinc/34/54/13/398345413.db2.gz DYDPQWUETIDMJN-UHFFFAOYSA-N 0 0 324.340 2.870 10 0 DFAERN Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1S(N)(=O)=O ZINC000514280473 398357010 /nfs/dbraw/zinc/35/70/10/398357010.db2.gz JXEXLIFKDKYGSS-UHFFFAOYSA-N 0 0 307.215 2.680 10 0 DFAERN Nc1cnc(NC(=O)NCc2ccccc2)c(Br)c1 ZINC000232303017 398358142 /nfs/dbraw/zinc/35/81/42/398358142.db2.gz DUCZVIUHVSWCAA-UHFFFAOYSA-N 0 0 321.178 2.748 10 0 DFAERN CCCCOCCOCCOCCOCCOCCCC ZINC000005514178 398351650 /nfs/dbraw/zinc/35/16/50/398351650.db2.gz MQGIBEAIDUOVOH-UHFFFAOYSA-N 0 0 306.443 2.670 10 0 DFAERN O=C(c1cc(Br)c(Cl)s1)[C@H]1COCCO1 ZINC000227712283 398352953 /nfs/dbraw/zinc/35/29/53/398352953.db2.gz DNCMFPXSBPSXNG-ZCFIWIBFSA-N 0 0 311.584 2.762 10 0 DFAERN Cc1nnc([C@H]2CCCCN2C(=O)C[C@H](C)c2cccnc2)[nH]1 ZINC000328731094 231323692 /nfs/dbraw/zinc/32/36/92/231323692.db2.gz IIKPJTVXYZFREE-SWLSCSKDSA-N 0 0 313.405 2.756 10 0 DFAERN Cc1nnc([C@H]2CCCCN2C(=O)C[C@@H](C)c2cccnc2)[nH]1 ZINC000328731093 231323912 /nfs/dbraw/zinc/32/39/12/231323912.db2.gz IIKPJTVXYZFREE-IUODEOHRSA-N 0 0 313.405 2.756 10 0 DFAERN C[C@@H](Sc1ccc(N)cc1I)[C@H](C)O ZINC000235566004 398361329 /nfs/dbraw/zinc/36/13/29/398361329.db2.gz XQILVWXDMMHXSC-NKWVEPMBSA-N 0 0 323.199 2.735 10 0 DFAERN Cc1ncc(-c2nc(I)ns2)s1 ZINC000235962090 398361340 /nfs/dbraw/zinc/36/13/40/398361340.db2.gz PVUAEHBPWHMXRH-UHFFFAOYSA-N 0 0 309.157 2.575 10 0 DFAERN Clc1ncnc(Sc2ncccn2)c1Br ZINC000236075915 398361521 /nfs/dbraw/zinc/36/15/21/398361521.db2.gz SQHYAUTYOHUQOD-UHFFFAOYSA-N 0 0 303.572 2.834 10 0 DFAERN Cc1cc(-c2nc(I)ns2)ccn1 ZINC000235874321 398361543 /nfs/dbraw/zinc/36/15/43/398361543.db2.gz NDOKBXGPUBRYTD-UHFFFAOYSA-N 0 0 303.128 2.513 10 0 DFAERN NC(=S)c1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1 ZINC000236258959 398361752 /nfs/dbraw/zinc/36/17/52/398361752.db2.gz SNZCHJVBJZGXKG-UHFFFAOYSA-N 0 0 316.769 2.775 10 0 DFAERN C[C@]12CC[C@]3(C)[C@H]4CC[C@H](O)C[C@@]4(O)C=C[C@H]3[C@@H]1[C@@H]1C[C@@H]1C2=O ZINC000066345564 398370819 /nfs/dbraw/zinc/37/08/19/398370819.db2.gz GUQPDCKLQAUUSF-HHDLOUJISA-N 0 0 316.441 2.706 10 0 DFAERN COc1cc(OC(F)(F)F)cnc1I ZINC000238402180 398377367 /nfs/dbraw/zinc/37/73/67/398377367.db2.gz YLZOUVZGUKIDFJ-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN COc1ccc(I)nc1OC(F)(F)F ZINC000238358896 398377595 /nfs/dbraw/zinc/37/75/95/398377595.db2.gz GSMDWDNZKSZMLW-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN Cc1ccc(I)c(OC(F)(F)F)n1 ZINC000238500991 398378224 /nfs/dbraw/zinc/37/82/24/398378224.db2.gz FKNQXUNGMKQOFX-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN Cc1cncc(OC(F)(F)F)c1I ZINC000238542811 398378581 /nfs/dbraw/zinc/37/85/81/398378581.db2.gz FDIZPQMPXORWMK-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN O=C(NCc1ccncc1)c1cccc2[nH]c(-c3cc[nH]n3)cc21 ZINC000090624115 185307182 /nfs/dbraw/zinc/30/71/82/185307182.db2.gz JZKMVPGPZSQFQT-UHFFFAOYSA-N 0 0 317.352 2.883 10 0 DFAERN Nc1nsc([C@@H]2CCCN2C(=O)OCc2ccccc2)n1 ZINC000090635838 185307662 /nfs/dbraw/zinc/30/76/62/185307662.db2.gz XHOULUPLSDQXIR-NSHDSACASA-N 0 0 304.375 2.594 10 0 DFAERN O=C1Nc2ccc(Br)cc2[C@]12OCCCS2 ZINC000015042523 398391905 /nfs/dbraw/zinc/39/19/05/398391905.db2.gz WJJDNGXDTCTXFG-LLVKDONJSA-N 0 0 300.177 2.708 10 0 DFAERN CCn1nccc1CN(C)Cc1noc(C2CCCCC2)n1 ZINC000330242097 231757071 /nfs/dbraw/zinc/75/70/71/231757071.db2.gz BYDOSIQKQUUQLN-UHFFFAOYSA-N 0 0 303.410 2.966 10 0 DFAERN O=C(Cc1ccccc1)NN=Cc1cc([N+](=O)[O-])ccc1Cl ZINC000257354674 398427997 /nfs/dbraw/zinc/42/79/97/398427997.db2.gz ZDSNGTHOKBXJSP-UHFFFAOYSA-N 0 0 317.732 2.941 10 0 DFAERN CN(CCc1ccccc1O)C(=O)C[C@H]1CCCCC(=O)N1 ZINC000328641280 529934673 /nfs/dbraw/zinc/93/46/73/529934673.db2.gz FMNBRSIZEVQTBN-CQSZACIVSA-N 0 0 304.390 2.682 10 0 DFAERN O=C(c1csc(-c2cccs2)n1)N1CCCC[C@@H]1CO ZINC000035208777 190661637 /nfs/dbraw/zinc/66/16/37/190661637.db2.gz LWAOWWPCFZSJJJ-SNVBAGLBSA-N 0 0 308.428 2.859 10 0 DFAERN Cc1ccc(N[C@H](C)[C@@H](C)O)cc1I ZINC000300976807 398493530 /nfs/dbraw/zinc/49/35/30/398493530.db2.gz QYXZJVUAHGGAHD-RKDXNWHRSA-N 0 0 305.159 2.781 10 0 DFAERN C[C@H](O)CNc1cc(I)ccc1Cl ZINC000300929337 398493677 /nfs/dbraw/zinc/49/36/77/398493677.db2.gz IDPCBSJIGXISJI-LURJTMIESA-N 0 0 311.550 2.737 10 0 DFAERN Cc1ccc(NC[C@H](C)CO)cc1I ZINC000300913459 398493769 /nfs/dbraw/zinc/49/37/69/398493769.db2.gz FQRHYTHKCOOAOW-QMMMGPOBSA-N 0 0 305.159 2.640 10 0 DFAERN FC1(F)CC[C@H](c2nc(I)no2)C1 ZINC000301028374 398493839 /nfs/dbraw/zinc/49/38/39/398493839.db2.gz SZOFALLJNBDHCI-BYPYZUCNSA-N 0 0 300.046 2.577 10 0 DFAERN Cc1ncsc1CNC(=O)N1CCC[C@H](c2nccs2)C1 ZINC000114829543 185642558 /nfs/dbraw/zinc/64/25/58/185642558.db2.gz ONTKTHDLVPCOEI-NSHDSACASA-N 0 0 322.459 2.997 10 0 DFAERN O=C(C[C@H]1CCOC1)c1sccc1I ZINC000306591650 398508424 /nfs/dbraw/zinc/50/84/24/398508424.db2.gz VTEOTXDGURXKAA-SSDOTTSWSA-N 0 0 322.167 2.962 10 0 DFAERN O[C@H](c1ccns1)c1cccc(I)c1 ZINC000306593259 398508458 /nfs/dbraw/zinc/50/84/58/398508458.db2.gz WWAOPASMKVFARG-JTQLQIEISA-N 0 0 317.151 2.829 10 0 DFAERN CCNc1ccc(Cl)c(CN2C(=O)c3ccccc3C2=O)n1 ZINC000306571705 398508610 /nfs/dbraw/zinc/50/86/10/398508610.db2.gz GGFQQHRANLTPHB-UHFFFAOYSA-N 0 0 315.760 2.963 10 0 DFAERN COc1cc(C(F)(F)F)c(I)cn1 ZINC000306554106 398508982 /nfs/dbraw/zinc/50/89/82/398508982.db2.gz BWXAPXIOWCBXDQ-UHFFFAOYSA-N 0 0 303.021 2.714 10 0 DFAERN Clc1cc2c(I)[nH]nc2c(Cl)n1 ZINC000306660437 398509468 /nfs/dbraw/zinc/50/94/68/398509468.db2.gz QGTZDOPYMSODBC-UHFFFAOYSA-N 0 0 313.913 2.869 10 0 DFAERN Nc1scnc1-c1cccc(I)c1 ZINC000307355299 398510786 /nfs/dbraw/zinc/51/07/86/398510786.db2.gz ULTKFIVJARXRGW-UHFFFAOYSA-N 0 0 302.140 2.997 10 0 DFAERN O=C(c1cccc(Br)c1F)N1CCCC[C@H]1CO ZINC000236508190 201926163 /nfs/dbraw/zinc/92/61/63/201926163.db2.gz BUSFQGLEZDPPJP-VIFPVBQESA-N 0 0 316.170 2.575 10 0 DFAERN C[C@H](c1nnc(I)s1)C(C)(F)F ZINC000307006287 398510238 /nfs/dbraw/zinc/51/02/38/398510238.db2.gz FLGYQOXKZJIKSR-GSVOUGTGSA-N 0 0 304.103 2.901 10 0 DFAERN COC(=O)c1cnc(Br)c(OC(F)(F)F)c1 ZINC000309585428 398513586 /nfs/dbraw/zinc/51/35/86/398513586.db2.gz VJPNVHYHYKUOLS-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN CN(Cc1cn2c(cccc2F)n1)[C@@H]1CCOc2cccnc21 ZINC000035010469 398549320 /nfs/dbraw/zinc/54/93/20/398549320.db2.gz JFAZEGWUUDHIAI-CYBMUJFWSA-N 0 0 312.348 2.824 10 0 DFAERN NC(=O)C[S@@](=O)Cc1cccc(-c2cccc(Cl)c2)c1 ZINC000035787755 398552102 /nfs/dbraw/zinc/55/21/02/398552102.db2.gz XYPLLOQTBFDCBP-HXUWFJFHSA-N 0 0 307.802 2.741 10 0 DFAERN CS(=O)(=O)N1CCc2ccccc2[C@@H]1c1ccccc1F ZINC000036113818 398552258 /nfs/dbraw/zinc/55/22/58/398552258.db2.gz JHBJAZSMYBELAZ-MRXNPFEDSA-N 0 0 305.374 2.733 10 0 DFAERN CCOC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C ZINC000038853435 398557084 /nfs/dbraw/zinc/55/70/84/398557084.db2.gz KGQHQXHMFHBUGW-AWEZNQCLSA-N 0 0 305.374 2.912 10 0 DFAERN Cc1cccc(OCCn2c(=O)oc(=O)c3cccc(C)c32)c1 ZINC000039287822 398559173 /nfs/dbraw/zinc/55/91/73/398559173.db2.gz JCSFEWWMDPXHCN-UHFFFAOYSA-N 0 0 311.337 2.651 10 0 DFAERN OCCN(CCO)c1ccc(OCc2ccccc2)c(Cl)c1 ZINC000038960867 398558115 /nfs/dbraw/zinc/55/81/15/398558115.db2.gz NLXVQSHHOWXXQU-UHFFFAOYSA-N 0 0 321.804 2.710 10 0 DFAERN CSc1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1 ZINC000070460482 190898763 /nfs/dbraw/zinc/89/87/63/190898763.db2.gz YVBKYXWEGGZWFL-UHFFFAOYSA-N 0 0 304.396 2.522 10 0 DFAERN Clc1cccc(-n2cc(I)cn2)n1 ZINC000070678201 398595163 /nfs/dbraw/zinc/59/51/63/398595163.db2.gz KVVAMJCNCUMZQB-UHFFFAOYSA-N 0 0 305.506 2.525 10 0 DFAERN Fc1ccc(-c2nnc(I)s2)cc1 ZINC000071051933 398608926 /nfs/dbraw/zinc/60/89/26/398608926.db2.gz IPZQAQLTYUGQLX-UHFFFAOYSA-N 0 0 306.103 2.949 10 0 DFAERN CCOC(=O)c1cnc2c(Cl)ccc(NC(C)=O)c2c1O ZINC000072237402 191080093 /nfs/dbraw/zinc/08/00/93/191080093.db2.gz CNGMJAHTZDDTRS-UHFFFAOYSA-N 0 0 308.721 2.729 10 0 DFAERN O=C(NCC1CCN(c2ccccn2)CC1)c1ccc(F)cc1 ZINC000043975415 398633743 /nfs/dbraw/zinc/63/37/43/398633743.db2.gz QNUBOKMDIFYNOG-UHFFFAOYSA-N 0 0 313.376 2.867 10 0 DFAERN CCC(=O)NCC1CCN(C(=O)Nc2ccc(F)cc2)CC1 ZINC000044005221 398634999 /nfs/dbraw/zinc/63/49/99/398634999.db2.gz QBCHFBWEVALEFT-UHFFFAOYSA-N 0 0 307.369 2.596 10 0 DFAERN O=C(NCC1CCN(C(=O)c2ccccc2F)CC1)C1CCC1 ZINC000044006154 398635039 /nfs/dbraw/zinc/63/50/39/398635039.db2.gz DKJIHRDHPNMCGN-UHFFFAOYSA-N 0 0 318.392 2.594 10 0 DFAERN COc1cc2cccnc2c(NC(=O)c2cccnc2OC)c1 ZINC000044450739 398644258 /nfs/dbraw/zinc/64/42/58/398644258.db2.gz PBOJTWVMIFCDMQ-UHFFFAOYSA-N 0 0 309.325 2.899 10 0 DFAERN CCC(CC)C(=O)N[C@@H]1CCCC[C@H]1N1C(=O)CSC1=O ZINC000044449425 398644476 /nfs/dbraw/zinc/64/44/76/398644476.db2.gz FMLXFXICORYURO-VXGBXAGGSA-N 0 0 312.435 2.545 10 0 DFAERN Brc1c[nH]cc2cc(I)nc1-2 ZINC000095920115 398657226 /nfs/dbraw/zinc/65/72/26/398657226.db2.gz FUTFGSCDVNIFDV-UHFFFAOYSA-N 0 0 322.931 2.930 10 0 DFAERN O=C(c1cccc2[nH]ccc21)N1CC[C@H](Nc2cccnc2)C1 ZINC000097942272 398669810 /nfs/dbraw/zinc/66/98/10/398669810.db2.gz VJEBLDWQWKYAHP-AWEZNQCLSA-N 0 0 306.369 2.890 10 0 DFAERN O=c1[nH]c(NCc2ccco2)nc2nccc(-c3ccncc3)c12 ZINC000072441020 191167626 /nfs/dbraw/zinc/16/76/26/191167626.db2.gz HRKJWDVFGUSQQI-UHFFFAOYSA-N 0 0 319.324 2.585 10 0 DFAERN Cc1nnsc1C(=O)NC(=O)Nc1ccc(F)c(Cl)c1 ZINC000000139637 180705467 /nfs/dbraw/zinc/70/54/67/180705467.db2.gz JTWOMRHHCDSHHR-UHFFFAOYSA-N 0 0 314.729 2.601 10 0 DFAERN Nc1cccc(Cc2nn(-c3cc(F)cc(F)c3)ccc2=O)c1 ZINC000098184620 398671810 /nfs/dbraw/zinc/67/18/10/398671810.db2.gz YYTIWBPKQFGLQI-UHFFFAOYSA-N 0 0 313.307 2.684 10 0 DFAERN CCc1ccc(N2CN(C3CC3)Cn3c(=O)c(C)c(C)nc32)cc1 ZINC000072441969 191167319 /nfs/dbraw/zinc/16/73/19/191167319.db2.gz JVOHRLLQDTWBQW-UHFFFAOYSA-N 0 0 324.428 2.954 10 0 DFAERN Cc1sc2[nH]c(Nc3nc(C)cc(C)n3)nc(=O)c2c1C ZINC000072461515 191173216 /nfs/dbraw/zinc/17/32/16/191173216.db2.gz HTZRSDRHGQWGFB-UHFFFAOYSA-N 0 0 301.375 2.752 10 0 DFAERN Cc1nc2nc(C)c(C(=O)Nc3ccccc3Cl)cn2n1 ZINC000072466340 191174193 /nfs/dbraw/zinc/17/41/93/191174193.db2.gz JTEDZXFLNUCEHU-UHFFFAOYSA-N 0 0 301.737 2.647 10 0 DFAERN Cc1nc(N2CCCCC2)ncc1C(=O)NC1CCCCC1 ZINC000072466446 191174345 /nfs/dbraw/zinc/17/43/45/191174345.db2.gz PGMZGTSIJIAYFS-UHFFFAOYSA-N 0 0 302.422 2.838 10 0 DFAERN Cc1nc2nc(C)c(C(=O)Nc3cccc(Cl)c3)cn2n1 ZINC000072466345 191174780 /nfs/dbraw/zinc/17/47/80/191174780.db2.gz RRXVUBUJSMRHGG-UHFFFAOYSA-N 0 0 301.737 2.647 10 0 DFAERN CCOc1cc(OC)c(I)c(OC)c1 ZINC000396128949 398679497 /nfs/dbraw/zinc/67/94/97/398679497.db2.gz WZLJCMZXZWNSRD-UHFFFAOYSA-N 0 0 308.115 2.707 10 0 DFAERN CCOC(=O)c1c(C)c(I)ccc1C#N ZINC000396161480 398680013 /nfs/dbraw/zinc/68/00/13/398680013.db2.gz OCOSLOQHNAJLLL-UHFFFAOYSA-N 0 0 315.110 2.648 10 0 DFAERN O=C(Nn1cnnc1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000000564159 180822543 /nfs/dbraw/zinc/82/25/43/180822543.db2.gz GWTBQPDLRGSHDK-UHFFFAOYSA-N 0 0 315.336 2.877 10 0 DFAERN Ic1nnc(C2CCSCC2)s1 ZINC000401534023 398687014 /nfs/dbraw/zinc/68/70/14/398687014.db2.gz JJZDOICNUHVOJR-UHFFFAOYSA-N 0 0 312.201 2.753 10 0 DFAERN Cc1ccn2c(c1)nnc2CCCc1nnc2cc(C)ccn21 ZINC000001565807 180873136 /nfs/dbraw/zinc/87/31/36/180873136.db2.gz IYIFKEFMKZQPIH-UHFFFAOYSA-N 0 0 306.373 2.564 10 0 DFAERN O=C(c1ccco1)N1CCC(F)(F)[C@H](COc2ccccn2)C1 ZINC000409421603 398696208 /nfs/dbraw/zinc/69/62/08/398696208.db2.gz RJNDZOWKJNJKDX-LBPRGKRZSA-N 0 0 322.311 2.851 10 0 DFAERN CN1C(=O)N(CC(=O)c2ccccc2F)C(=O)C12CCCCC2 ZINC000003476911 181024718 /nfs/dbraw/zinc/02/47/18/181024718.db2.gz OQCYHOLGMCASTD-UHFFFAOYSA-N 0 0 318.348 2.605 10 0 DFAERN CC(=O)OCC[C@H]1SC(=S)N(C2CCCCC2)[C@@]1(C)O ZINC000003616255 181041439 /nfs/dbraw/zinc/04/14/39/181041439.db2.gz FCKYDENAUOZGHB-OCCSQVGLSA-N 0 0 317.476 2.683 10 0 DFAERN CCCS(=O)(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1 ZINC000004249111 181087662 /nfs/dbraw/zinc/08/76/62/181087662.db2.gz KHQQDNIJMDNTQL-UHFFFAOYSA-N 0 0 323.443 2.808 10 0 DFAERN O=c1ncn(C(c2ccccc2)c2ccccc2)c2[nH]cnc21 ZINC000004876821 181166990 /nfs/dbraw/zinc/16/69/90/181166990.db2.gz GLJLTFQAYSAHFY-UHFFFAOYSA-N 0 0 302.337 2.757 10 0 DFAERN O=C(CSc1nnc2sc3ccccc3n12)n1ccnc1 ZINC000073711641 191345821 /nfs/dbraw/zinc/34/58/21/191345821.db2.gz ZZQIGUBQYJMQPA-UHFFFAOYSA-N 0 0 315.383 2.573 10 0 DFAERN COC(=O)C(C)(C)c1ccc(I)cc1 ZINC000113900808 398741645 /nfs/dbraw/zinc/74/16/45/398741645.db2.gz AMJDEFLNSBJNAT-UHFFFAOYSA-N 0 0 304.127 2.742 10 0 DFAERN CC(C)[C@H](CO)Nc1ccc2ncc(-c3ccc(F)cc3)n2n1 ZINC000115128472 398749833 /nfs/dbraw/zinc/74/98/33/398749833.db2.gz CASKVJFIBGKPRI-AWEZNQCLSA-N 0 0 314.364 2.964 10 0 DFAERN CC(=O)c1ccc2ncc([C@H](C)c3ccc4c(cnn4C)c3)n2n1 ZINC000115369839 398751937 /nfs/dbraw/zinc/75/19/37/398751937.db2.gz GQLQSKYOCUYMAW-LLVKDONJSA-N 0 0 319.368 2.970 10 0 DFAERN CCOc1ccc2nc(N3CCN(C(=O)CC)CC3)sc2c1 ZINC000005181187 181213786 /nfs/dbraw/zinc/21/37/86/181213786.db2.gz ULLXNYDWSBQWTR-UHFFFAOYSA-N 0 0 319.430 2.754 10 0 DFAERN CCNC(=O)c1c[nH]c2ncc(Oc3cccc4[nH]ccc43)nc12 ZINC000115994732 398757147 /nfs/dbraw/zinc/75/71/47/398757147.db2.gz MWBVZRXLHAVJLM-UHFFFAOYSA-N 0 0 321.340 2.981 10 0 DFAERN C[C@H](O)c1nc2ccccc2nc1C(=O)Nc1ccccc1N ZINC000005550647 181255850 /nfs/dbraw/zinc/25/58/50/181255850.db2.gz KZZFBNFDOWJIML-JTQLQIEISA-N 0 0 308.341 2.518 10 0 DFAERN O=C(NCc1ccc(F)c([N+](=O)[O-])c1)C1(C(F)(F)F)CC1 ZINC000116947008 398763909 /nfs/dbraw/zinc/76/39/09/398763909.db2.gz MFPHHOOQUAPNDE-UHFFFAOYSA-N 0 0 306.215 2.693 10 0 DFAERN CCOC(=O)c1c[nH]c2cc(-c3ccc(Cl)cc3)nn2c1=O ZINC000005686453 181271893 /nfs/dbraw/zinc/27/18/93/181271893.db2.gz IGWGXLHUJNBNQX-UHFFFAOYSA-N 0 0 317.732 2.932 10 0 DFAERN Nc1nc2n(n1)CCC[C@H]2c1ccc(C(F)(F)F)cc1F ZINC000118524402 398770940 /nfs/dbraw/zinc/77/09/40/398770940.db2.gz VROPUDHCFFPRML-VIFPVBQESA-N 0 0 300.259 2.944 10 0 DFAERN Cn1c(=O)c([O-])cnc1-c1ccc(OCc2ccccc2)cc1 ZINC000118900493 398773294 /nfs/dbraw/zinc/77/32/94/398773294.db2.gz VPJYTFXSFAFIHS-UHFFFAOYSA-N 0 0 308.337 2.732 10 0 DFAERN CS(=O)(=O)c1ccc(C(=O)Cc2ccc(F)cc2F)cc1 ZINC000122363215 398791666 /nfs/dbraw/zinc/79/16/66/398791666.db2.gz HYOFHJBNYYKPGV-UHFFFAOYSA-N 0 0 310.321 2.794 10 0 DFAERN COc1cc2[nH]c(=O)c3cc(OC)c(OC)cc3c2cc1OC ZINC000136333572 398873555 /nfs/dbraw/zinc/87/35/55/398873555.db2.gz YGNVRJGZQWFDAD-UHFFFAOYSA-N 0 0 315.325 2.716 10 0 DFAERN Cn1cnc(-c2cccc(N)c2)c1-c1cc2c(ncnc2N)s1 ZINC000140864975 398892819 /nfs/dbraw/zinc/89/28/19/398892819.db2.gz LWYADZIIOIERMM-UHFFFAOYSA-N 0 0 322.397 2.923 10 0 DFAERN c1ccc(C2=N[C@H](c3ccccn3)[C@@H](c3ccccn3)N2)nc1 ZINC000005940781 181299088 /nfs/dbraw/zinc/29/90/88/181299088.db2.gz GBUHFOFVRMLIKZ-IAGOWNOFSA-N 0 0 301.353 2.704 10 0 DFAERN CCOc1cc(C(=O)c2ccc3c(c2)nnn3C)ccc1OC ZINC000143641450 398903221 /nfs/dbraw/zinc/90/32/21/398903221.db2.gz SWPPVJINDIXTFP-UHFFFAOYSA-N 0 0 311.341 2.607 10 0 DFAERN Cc1cc(CCCOS(C)(=O)=O)cc(C)c1Br ZINC000145220904 398907710 /nfs/dbraw/zinc/90/77/10/398907710.db2.gz VRPQAVPUXFHBPM-UHFFFAOYSA-N 0 0 321.236 2.975 10 0 DFAERN CC(C)(C)OC(=O)NCCc1cccc(Br)n1 ZINC000146132989 398909527 /nfs/dbraw/zinc/90/95/27/398909527.db2.gz JFEPIGIIEBLJPG-UHFFFAOYSA-N 0 0 301.184 2.911 10 0 DFAERN CN1C(=O)C(C)(C)c2ccc(I)c(F)c21 ZINC000147016657 398911541 /nfs/dbraw/zinc/91/15/41/398911541.db2.gz UGHVNMUNLUXVGZ-UHFFFAOYSA-N 0 0 319.117 2.684 10 0 DFAERN Fc1cccc(Nc2nc3cnc(Br)cn3n2)c1 ZINC000146824623 398910774 /nfs/dbraw/zinc/91/07/74/398910774.db2.gz NAMXGBATULZEMG-UHFFFAOYSA-N 0 0 308.114 2.770 10 0 DFAERN Cc1nn(C)c(CN(C)C(=O)OC(C)(C)C)c1Br ZINC000147853677 398914190 /nfs/dbraw/zinc/91/41/90/398914190.db2.gz XJNDBZCRJIBPFG-UHFFFAOYSA-N 0 0 318.215 2.858 10 0 DFAERN COc1cccc(CC(=O)NC2C3CC4CC(C3)CC2C4)n1 ZINC000188116171 200196200 /nfs/dbraw/zinc/19/62/00/200196200.db2.gz UBKYFYJKIRUZQH-UHFFFAOYSA-N 0 0 300.402 2.574 10 0 DFAERN CCOC(=O)[C@H](CC(C)(C)F)NC(=O)OCc1ccccc1 ZINC000149001221 398916859 /nfs/dbraw/zinc/91/68/59/398916859.db2.gz KKIFBIXNZLONEW-ZDUSSCGKSA-N 0 0 311.353 2.983 10 0 DFAERN CN(C)c1nc2c3cc(Br)ccc3[nH]c2c(=O)[nH]1 ZINC000148805005 398916879 /nfs/dbraw/zinc/91/68/79/398916879.db2.gz IKGCQOZJNGQJSR-UHFFFAOYSA-N 0 0 307.151 2.645 10 0 DFAERN Nc1ccc(OCC2(NC(=O)OCc3ccccc3)CC2)nc1 ZINC000148953692 398916668 /nfs/dbraw/zinc/91/66/68/398916668.db2.gz CHHCAEOMXWVMPI-UHFFFAOYSA-N 0 0 313.357 2.502 10 0 DFAERN CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)c1cnn2ccncc12 ZINC000188731181 200296200 /nfs/dbraw/zinc/29/62/00/200296200.db2.gz PAJKBDLOALQACC-UMVBOHGHSA-N 0 0 300.406 2.920 10 0 DFAERN O[C@](Cc1ccccc1Cl)(Cn1cncn1)C1(Cl)CC1 ZINC000006095347 181312386 /nfs/dbraw/zinc/31/23/86/181312386.db2.gz HHUQPWODPBDTLI-CQSZACIVSA-N 0 0 312.200 2.677 10 0 in-vitro DFAERN Clc1ccccc1-c1nc(I)no1 ZINC000158620477 398959796 /nfs/dbraw/zinc/95/97/96/398959796.db2.gz NRFOYTYKJRMOGL-UHFFFAOYSA-N 0 0 306.490 2.995 10 0 DFAERN COC(=O)C(=O)c1cc(Br)ccc1Br ZINC000159213747 398963370 /nfs/dbraw/zinc/96/33/70/398963370.db2.gz IDTVWEDBALFPSU-UHFFFAOYSA-N 0 0 321.952 2.567 10 0 DFAERN O=c1oc(=O)n(CCOc2ccc(Cl)cc2)c2ccccc12 ZINC000006229820 181321510 /nfs/dbraw/zinc/32/15/10/181321510.db2.gz XBLDFIZLSYCLLG-UHFFFAOYSA-N 0 0 317.728 2.687 10 0 DFAERN CCC[C@H]1CCN(c2ncncc2I)C1 ZINC000161620167 398977200 /nfs/dbraw/zinc/97/72/00/398977200.db2.gz QTUSCSAQPRIUPK-VIFPVBQESA-N 0 0 317.174 2.708 10 0 DFAERN CC1(c2ccc(CCOc3ccc(C=O)cc3)nc2)OCCO1 ZINC000006386120 181336406 /nfs/dbraw/zinc/33/64/06/181336406.db2.gz ASYKXEVEIRRPCB-UHFFFAOYSA-N 0 0 313.353 2.735 10 0 in-vitro DFAERN O=C1CCSc2cc(F)c(I)cc2N1 ZINC000162408311 398981338 /nfs/dbraw/zinc/98/13/38/398981338.db2.gz HOCCHIKYXDXNKF-UHFFFAOYSA-N 0 0 323.130 2.865 10 0 DFAERN C[C@H]1Sc2ccc(I)cc2NC1=O ZINC000162418323 398981470 /nfs/dbraw/zinc/98/14/70/398981470.db2.gz MYAGBIOQNZHXBV-RXMQYKEDSA-N 0 0 305.140 2.724 10 0 DFAERN C[C@H]1Sc2cc(F)c(I)cc2NC1=O ZINC000162421686 398981586 /nfs/dbraw/zinc/98/15/86/398981586.db2.gz ZGVDWSDTPKLGOD-SCSAIBSYSA-N 0 0 323.130 2.863 10 0 DFAERN Cc1cc(NC=C2N=C(c3ccc(Cl)cc3)OC2=O)no1 ZINC000006425555 181339703 /nfs/dbraw/zinc/33/97/03/181339703.db2.gz CBILAILQGBMWOI-XFFZJAGNSA-N 0 0 303.705 2.893 10 0 DFAERN COC(=O)c1ccccc1COc1ccc(NC(C)=O)c(N)c1 ZINC000166036900 398991872 /nfs/dbraw/zinc/99/18/72/398991872.db2.gz JCINFQMJDHFJDZ-UHFFFAOYSA-N 0 0 314.341 2.593 10 0 DFAERN Cc1cnc(-c2nsc(I)n2)c(C)c1 ZINC000166082166 398993182 /nfs/dbraw/zinc/99/31/82/398993182.db2.gz RYWUJIWRSBSSPQ-UHFFFAOYSA-N 0 0 317.155 2.822 10 0 DFAERN Clc1csc(-n2cc(I)cn2)n1 ZINC000165241211 398992449 /nfs/dbraw/zinc/99/24/49/398992449.db2.gz XVSFUIVRWBLEKR-UHFFFAOYSA-N 0 0 311.535 2.587 10 0 DFAERN C[C@@H](O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1 ZINC000167491953 398995226 /nfs/dbraw/zinc/99/52/26/398995226.db2.gz YUWWLUUVEIQJEZ-GFCCVEGCSA-N 0 0 324.396 2.936 10 0 DFAERN Cc1ccnc(-c2nsc(I)n2)c1 ZINC000166062312 398994051 /nfs/dbraw/zinc/99/40/51/398994051.db2.gz QQMBQRCAJKBOJO-UHFFFAOYSA-N 0 0 303.128 2.513 10 0 DFAERN CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cccs1 ZINC000006875462 181399273 /nfs/dbraw/zinc/39/92/73/181399273.db2.gz KCDORLUSYZUNPF-HUUCEWRRSA-N 0 0 314.410 2.795 10 0 DFAERN COc1cccc(Sc2ccc(S(N)(=O)=O)s2)c1 ZINC000211819479 201442418 /nfs/dbraw/zinc/44/24/18/201442418.db2.gz QWYUTXNCTWPKBV-UHFFFAOYSA-N 0 0 301.414 2.555 10 0 DFAERN COC(=O)[C@@H](NC(=O)OCc1ccccc1)c1cccs1 ZINC000091692078 193093236 /nfs/dbraw/zinc/09/32/36/193093236.db2.gz JXKMMRQJLNUYPR-ZDUSSCGKSA-N 0 0 305.355 2.889 10 0 DFAERN Nc1ccc2c(c1)nc(-c1ccccc1)nc2N1CCOCC1 ZINC000606302047 399053761 /nfs/dbraw/zinc/05/37/61/399053761.db2.gz XMTDXDGMKJTAHN-UHFFFAOYSA-N 0 0 306.369 2.716 10 0 DFAERN COc1ccc(C(=O)N[C@H]2CC[N@H+](Cc3ccsc3)C2)cc1 ZINC000618257182 399054166 /nfs/dbraw/zinc/05/41/66/399054166.db2.gz QTKXGTIYUCPPDS-HNNXBMFYSA-N 0 0 316.426 2.761 10 0 DFAERN O=C(/C=C/c1ccco1)N[C@@H]1CC[N@H+](Cc2ccsc2)C1 ZINC000618255941 399054257 /nfs/dbraw/zinc/05/42/57/399054257.db2.gz ATBPJKKRIVLJGQ-RDFMZFSFSA-N 0 0 302.399 2.745 10 0 DFAERN O=C(NCc1ccccn1)[C@H]1CCCN1c1nc2ccccc2o1 ZINC000618255479 399054306 /nfs/dbraw/zinc/05/43/06/399054306.db2.gz QMHLVXCQWPCLAY-OAHLLOKOSA-N 0 0 322.368 2.508 10 0 DFAERN Cc1ccc(N(C)C[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nn1 ZINC000095075106 193417184 /nfs/dbraw/zinc/41/71/84/193417184.db2.gz JGDAEGUPGZOFAC-CQSZACIVSA-N 0 0 320.437 2.868 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](COc2nc3cccnc3[nH]2)C1 ZINC000095084122 193418892 /nfs/dbraw/zinc/41/88/92/193418892.db2.gz DWZKAYLQXPLUJB-NSHDSACASA-N 0 0 318.377 2.594 10 0 DFAERN CC(C)(C)OC(=O)NC[C@@H]1CCCCN1c1ncccc1O ZINC000095087342 193420981 /nfs/dbraw/zinc/42/09/81/193420981.db2.gz GJHBOWLHAOKKEP-LBPRGKRZSA-N 0 0 307.394 2.671 10 0 DFAERN COc1ccccc1CNC(=O)c1c(N)sc2c1CCC2 ZINC000009246172 181609921 /nfs/dbraw/zinc/60/99/21/181609921.db2.gz IJSBJQNIIBBMCL-UHFFFAOYSA-N 0 0 302.399 2.758 10 0 DFAERN O=C(Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C1CC1 ZINC000010109772 181656608 /nfs/dbraw/zinc/65/66/08/181656608.db2.gz HFVGDRUREDARDL-UHFFFAOYSA-N 0 0 312.369 2.964 10 0 DFAERN CCN[C@@](C)(C(=O)OC)c1ccc(F)c(Br)c1 ZINC000061689269 399161513 /nfs/dbraw/zinc/16/15/13/399161513.db2.gz JVMCZOOUIPTSBC-GFCCVEGCSA-N 0 0 304.159 2.586 10 0 DFAERN COc1cc(/C=C/C(=O)[O-])cc(Cl)c1OCCC[NH+](C)C ZINC000011803697 181707107 /nfs/dbraw/zinc/70/71/07/181707107.db2.gz HCKJSZPCLHSNLP-AATRIKPKSA-N 0 0 313.781 2.777 10 0 DFAERN Cc1cccc(C)c1O[C@@H](C)C(=O)Nc1cccc(C(N)=O)c1 ZINC000014558014 181959560 /nfs/dbraw/zinc/95/95/60/181959560.db2.gz FBSUXZRFYDHVAL-ZDUSSCGKSA-N 0 0 312.369 2.808 10 0 DFAERN Cc1ccc(C)c(N2C[C@H](C(=O)NCCC(C)C)CC2=O)c1 ZINC000015464551 182004219 /nfs/dbraw/zinc/00/42/19/182004219.db2.gz JAKSIRRSGDSJTB-OAHLLOKOSA-N 0 0 302.418 2.819 10 0 DFAERN Cc1ccc(N2C[C@H](C(=O)NC3CCCC3)CC2=O)c(C)c1 ZINC000015465453 182004270 /nfs/dbraw/zinc/00/42/70/182004270.db2.gz HRYNXXSSQYWFIX-CQSZACIVSA-N 0 0 300.402 2.715 10 0 DFAERN Cc1ccc(C)c(N2C[C@H](C(=O)N3CCC(C)CC3)CC2=O)c1 ZINC000015453434 182003116 /nfs/dbraw/zinc/00/31/16/182003116.db2.gz YNGPEBNCPOFYTG-MRXNPFEDSA-N 0 0 314.429 2.915 10 0 DFAERN CCCNC(=O)NCc1nc(-c2ccc(OC)cc2)oc1C ZINC000015774698 182016158 /nfs/dbraw/zinc/01/61/58/182016158.db2.gz AXWQBGUUFTYDRV-UHFFFAOYSA-N 0 0 303.362 2.868 10 0 DFAERN CNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(N)c1 ZINC000019232802 182110347 /nfs/dbraw/zinc/11/03/47/182110347.db2.gz BIJBRVSQVKMYJL-UHFFFAOYSA-N 0 0 303.749 2.534 10 0 DFAERN O=C(c1ccc(-c2cccc(-c3cc[nH]n3)c2)o1)N1CCOCC1 ZINC000019635342 182134331 /nfs/dbraw/zinc/13/43/31/182134331.db2.gz XVIIEUBSBOLFHE-UHFFFAOYSA-N 0 0 323.352 2.809 10 0 DFAERN C[C@H](C(=O)c1ccc2c(c1)CCCC2)[N@@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000019776592 182146929 /nfs/dbraw/zinc/14/69/29/182146929.db2.gz NMPKPAMWHFWJCU-CXAGYDPISA-N 0 0 315.413 2.933 10 0 DFAERN Cc1nc2sc3c(c2c(=O)n1CC(=O)OC(C)C)CCCC3 ZINC000020156777 182192987 /nfs/dbraw/zinc/19/29/87/182192987.db2.gz PSARHGQQBLMJQS-UHFFFAOYSA-N 0 0 320.414 2.597 10 0 DFAERN CCCn1cc(NC[C@]2(c3ccc(F)cc3)CCOC2)nn1 ZINC000020236146 182199669 /nfs/dbraw/zinc/19/96/69/182199669.db2.gz IYDHKDSCGSMCSD-MRXNPFEDSA-N 0 0 304.369 2.597 10 0 DFAERN COc1ccc(C(=O)Nc2ccc(Br)cn2)c(O)c1 ZINC000020304796 182204691 /nfs/dbraw/zinc/20/46/91/182204691.db2.gz DLJNFDUBIZDMIM-UHFFFAOYSA-N 0 0 323.146 2.811 10 0 DFAERN C[C@H]1CCCC[C@@H]1OCC(=O)Nc1ccc(C(N)=S)cc1 ZINC000020555483 182231401 /nfs/dbraw/zinc/23/14/01/182231401.db2.gz IHVQYEYYMVMSAG-FZMZJTMJSA-N 0 0 306.431 2.855 10 0 DFAERN C[C@H](OC[C@H]1CCCCO1)C(=O)Nc1ccc(Cl)cc1N ZINC000020553649 182231110 /nfs/dbraw/zinc/23/11/10/182231110.db2.gz YFJMYFOGGBKPNQ-CMPLNLGQSA-N 0 0 312.797 2.835 10 0 DFAERN Cc1ccn(C[C@H](C)NC(=O)c2cc3c(s2)CCCC3)n1 ZINC000020606750 182238017 /nfs/dbraw/zinc/23/80/17/182238017.db2.gz RHHRFCMFBGEPOH-LBPRGKRZSA-N 0 0 303.431 2.950 10 0 DFAERN COCc1nnc(SCc2ccc(Cl)c(Cl)c2)n1N ZINC000020843415 182248681 /nfs/dbraw/zinc/24/86/81/182248681.db2.gz AUXXEMDWPFWECO-UHFFFAOYSA-N 0 0 319.217 2.737 10 0 DFAERN CC[C@H](C)[C@H](Nc1nncc(-c2ccc(F)cc2)n1)C(=O)OC ZINC000020997543 182258226 /nfs/dbraw/zinc/25/82/26/182258226.db2.gz YFBSBEWSSJGIEN-HZMBPMFUSA-N 0 0 318.352 2.677 10 0 DFAERN CC(C)NC(=O)CCc1ccc(NC(=O)c2ccco2)cc1 ZINC000021002964 182258743 /nfs/dbraw/zinc/25/87/43/182258743.db2.gz ARMLMHOEUJPPED-UHFFFAOYSA-N 0 0 300.358 2.989 10 0 DFAERN CCC(=O)Oc1ccc(C(=O)Nc2cc(C)on2)cc1OC ZINC000021001639 182259127 /nfs/dbraw/zinc/25/91/27/182259127.db2.gz QYJCNCCOVKRIRH-UHFFFAOYSA-N 0 0 304.302 2.559 10 0 DFAERN NC(=S)c1cccnc1Nc1ccc2c(c1)OC(F)(F)O2 ZINC000021009412 182259585 /nfs/dbraw/zinc/25/95/85/182259585.db2.gz URGWVBFIEWCGCQ-UHFFFAOYSA-N 0 0 309.297 2.781 10 0 DFAERN O=S1(=O)CC[C@@H](Nc2cc(C(F)(F)F)ccc2Cl)C1 ZINC000021510644 182276805 /nfs/dbraw/zinc/27/68/05/182276805.db2.gz JQIZRLHNRMFQGQ-MRVPVSSYSA-N 0 0 313.728 2.958 10 0 DFAERN CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1N ZINC000021811576 182291965 /nfs/dbraw/zinc/29/19/65/182291965.db2.gz LVSLUYMIESFRHQ-UHFFFAOYSA-N 0 0 302.827 2.875 10 0 DFAERN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)cc2N)C1 ZINC000021809062 182291989 /nfs/dbraw/zinc/29/19/89/182291989.db2.gz FHRSCDFSHNMGRO-NXEZZACHSA-N 0 0 302.827 2.589 10 0 DFAERN O=C(CCNC(=O)c1ccc(F)cc1F)NC1CCCCCC1 ZINC000022595974 182327038 /nfs/dbraw/zinc/32/70/38/182327038.db2.gz PSOFMLDDJFJPGM-UHFFFAOYSA-N 0 0 324.371 2.924 10 0 DFAERN Cc1nnc(NC(=O)N(C)[C@H](C)Cc2ncccc2C)s1 ZINC000023339513 182357440 /nfs/dbraw/zinc/35/74/40/182357440.db2.gz WVQIILKHTGVZMS-SNVBAGLBSA-N 0 0 305.407 2.645 10 0 DFAERN O=C(Nc1cnn(Cc2ccccc2Cl)c1)[C@@H]1CCCO1 ZINC000027920815 182497984 /nfs/dbraw/zinc/49/79/84/182497984.db2.gz NGBCBCMDNMTWDI-AWEZNQCLSA-N 0 0 305.765 2.702 10 0 DFAERN Cc1n[nH]c(C)c1CN1C[C@H](c2cc(F)cc(F)c2F)CC1=O ZINC000098180217 193791316 /nfs/dbraw/zinc/79/13/16/193791316.db2.gz KPDSUGAHNBSNAC-SNVBAGLBSA-N 0 0 323.318 2.960 10 0 DFAERN Cc1ccc(OC[C@H]2CN(C(=O)c3ccco3)CCO2)cc1 ZINC000037545255 182906032 /nfs/dbraw/zinc/90/60/32/182906032.db2.gz HOWVDMYJKCHTFR-OAHLLOKOSA-N 0 0 301.342 2.508 10 0 DFAERN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cc(Cl)ccc2N)C1 ZINC000037928938 182938429 /nfs/dbraw/zinc/93/84/29/182938429.db2.gz VMXBDIPQUQHTFB-AOOOYVTPSA-N 0 0 302.827 2.589 10 0 DFAERN CC(C)N(CCCO)C(=O)c1ccc(Br)cc1 ZINC000038098394 182988737 /nfs/dbraw/zinc/98/87/37/182988737.db2.gz RSIINGHYFNIFHS-UHFFFAOYSA-N 0 0 300.196 2.682 10 0 DFAERN O=Cc1cn(S(=O)(=O)c2ccccc2)c2nccc(Cl)c12 ZINC000038927819 183012719 /nfs/dbraw/zinc/01/27/19/183012719.db2.gz KMDHAFREMPZKCM-UHFFFAOYSA-N 0 0 320.757 2.739 10 0 DFAERN Cn1cc(C(=O)N2CCc3ccccc32)c(=O)c2cccc(F)c21 ZINC000039963044 183025021 /nfs/dbraw/zinc/02/50/21/183025021.db2.gz YJIBGIUUZGYHMZ-UHFFFAOYSA-N 0 0 322.339 2.881 10 0 DFAERN O=C(Cn1ccc(=O)c2cc(Cl)ccc21)Nc1nccs1 ZINC000039963245 183025314 /nfs/dbraw/zinc/02/53/14/183025314.db2.gz XRMLOGABSGMSKB-UHFFFAOYSA-N 0 0 319.773 2.750 10 0 DFAERN O=C(Cn1ccc(=O)c2cccc(F)c21)N1CCc2ccccc21 ZINC000039963405 183025430 /nfs/dbraw/zinc/02/54/30/183025430.db2.gz MOWAUOAQZAMQEV-UHFFFAOYSA-N 0 0 322.339 2.730 10 0 DFAERN COCc1nc2ccccc2n1CC(=O)N1CCCCCC1 ZINC000040232136 183048722 /nfs/dbraw/zinc/04/87/22/183048722.db2.gz RHVYVVCCSOMCAU-UHFFFAOYSA-N 0 0 301.390 2.585 10 0 DFAERN CCNC(=O)Cn1c2ccccc2nc1-c1cccc(OC)c1 ZINC000040307000 183053587 /nfs/dbraw/zinc/05/35/87/183053587.db2.gz FXQGYGJMXLIPCB-UHFFFAOYSA-N 0 0 309.369 2.848 10 0 DFAERN Cc1nnc(NC(=O)Cc2cc(-c3ccccc3)no2)s1 ZINC000040325976 183053920 /nfs/dbraw/zinc/05/39/20/183053920.db2.gz GQTVHQCKOQCABJ-UHFFFAOYSA-N 0 0 300.343 2.683 10 0 DFAERN C[C@H](NS(=O)(=O)c1cccnc1Cl)c1ccc(F)cc1 ZINC000040429889 183066011 /nfs/dbraw/zinc/06/60/11/183066011.db2.gz LCJZKOAURSYHFQ-VIFPVBQESA-N 0 0 314.769 2.914 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(Oc2nccc(Cl)n2)CC1 ZINC000040434284 183066736 /nfs/dbraw/zinc/06/67/36/183066736.db2.gz WYVZTQHRDAFRJH-UHFFFAOYSA-N 0 0 313.785 2.908 10 0 DFAERN CC(C)(C)Nc1ncnc(NCc2ccc3c(c2)OCO3)c1N ZINC000040680359 183117249 /nfs/dbraw/zinc/11/72/49/183117249.db2.gz LSYBJSRJCJJSKZ-UHFFFAOYSA-N 0 0 315.377 2.610 10 0 DFAERN Nc1c(Nc2ccccn2)ncnc1N1CCc2ccccc21 ZINC000040687356 183117799 /nfs/dbraw/zinc/11/77/99/183117799.db2.gz UZHIMKHNUILUFJ-UHFFFAOYSA-N 0 0 304.357 2.892 10 0 DFAERN CCOC(=O)c1cccc(Nc2ncnc(NC(C)C)c2N)c1 ZINC000040708302 183121149 /nfs/dbraw/zinc/12/11/49/183121149.db2.gz JLSAUMKKRYPNFZ-UHFFFAOYSA-N 0 0 315.377 2.799 10 0 DFAERN CCN1CCN(C(=O)c2cc3ccc(Cl)cc3n2C)CC1 ZINC000040788959 183133803 /nfs/dbraw/zinc/13/38/03/183133803.db2.gz GVBFBHUSSSKIFC-UHFFFAOYSA-N 0 0 305.809 2.609 10 0 DFAERN Nc1c(Oc2cccnc2)ncnc1-n1cnc2ccccc21 ZINC000040798364 183135367 /nfs/dbraw/zinc/13/53/67/183135367.db2.gz MJNOJTXGWGJRMW-UHFFFAOYSA-N 0 0 304.313 2.585 10 0 DFAERN Cc1cccnc1Nc1ncnc(Nc2ncccc2C)c1N ZINC000040757970 183129270 /nfs/dbraw/zinc/12/92/70/183129270.db2.gz APTCQUIXRFEEJU-UHFFFAOYSA-N 0 0 307.361 2.953 10 0 DFAERN COCCCNc1ncnc(Nc2ccccc2Cl)c1N ZINC000040757153 183129799 /nfs/dbraw/zinc/12/97/99/183129799.db2.gz GBDPPMQOVIPFRE-UHFFFAOYSA-N 0 0 307.785 2.904 10 0 DFAERN CCOc1ccccc1/C=C/C(=O)Nc1nnc(COC)s1 ZINC000040950267 183150553 /nfs/dbraw/zinc/15/05/53/183150553.db2.gz PRDIZHLHPQZKLB-CMDGGOBGSA-N 0 0 319.386 2.735 10 0 DFAERN Cn1cc(C(=O)Nc2ccccn2)c(=O)c2cc(Cl)ccc21 ZINC000041056692 183160141 /nfs/dbraw/zinc/16/01/41/183160141.db2.gz QTQHUOZPONBORH-UHFFFAOYSA-N 0 0 313.744 2.839 10 0 DFAERN COc1ccc2c(c1)c(=O)c(C(=O)Nc1cccc(C)n1)cn2C ZINC000041056592 183160144 /nfs/dbraw/zinc/16/01/44/183160144.db2.gz IQBRKHLSXMRQLO-UHFFFAOYSA-N 0 0 323.352 2.503 10 0 DFAERN Cc1nnc(NC(=O)c2cnc3cc(Cl)ccc3c2O)s1 ZINC000041055961 183160464 /nfs/dbraw/zinc/16/04/64/183160464.db2.gz WSTJDAPCZAXLNB-UHFFFAOYSA-N 0 0 320.761 2.594 10 0 DFAERN NC(=O)c1cc(Oc2ccc(Br)cc2)ccc1N ZINC000041080209 183164256 /nfs/dbraw/zinc/16/42/56/183164256.db2.gz JFOPRELNNTXTGA-UHFFFAOYSA-N 0 0 307.147 2.923 10 0 DFAERN COc1ccc(CNC(=O)c2nnc(-c3ccccc3)o2)cc1 ZINC000041124400 183169096 /nfs/dbraw/zinc/16/90/96/183169096.db2.gz VGMRUXUUKDULLN-UHFFFAOYSA-N 0 0 309.325 2.675 10 0 DFAERN Nc1cccc(C(=O)NCc2cccc(Br)c2)c1 ZINC000042418735 183266619 /nfs/dbraw/zinc/26/66/19/183266619.db2.gz XWRJAYQDMUCLNB-UHFFFAOYSA-N 0 0 305.175 2.961 10 0 DFAERN C[C@H]1CCC[C@@H](N(C)S(=O)(=O)c2cnc(Cl)s2)C1 ZINC000042494704 183277129 /nfs/dbraw/zinc/27/71/29/183277129.db2.gz HCMICDQFZAOKRT-DTWKUNHWSA-N 0 0 308.856 2.996 10 0 DFAERN COCCN(CC(=O)c1ccc(Br)s1)C1CC1 ZINC000042519017 183279515 /nfs/dbraw/zinc/27/95/15/183279515.db2.gz DGNRKHJQGQHEHU-UHFFFAOYSA-N 0 0 318.236 2.804 10 0 DFAERN Cc1cc(Cl)c(CSc2nnc(N)n2C)c(Cl)n1 ZINC000042583946 183288134 /nfs/dbraw/zinc/28/81/34/183288134.db2.gz AYEZBUHDLGKONV-UHFFFAOYSA-N 0 0 304.206 2.700 10 0 DFAERN O=c1c2c(nnn1Cc1ccccc1)N(c1ccccc1)NC2 ZINC000105974061 194176003 /nfs/dbraw/zinc/17/60/03/194176003.db2.gz DJTNOFZBRSYANF-HOTGVXAUSA-N 0 0 305.341 2.844 10 0 DFAERN Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cn1 ZINC000050633810 183792407 /nfs/dbraw/zinc/79/24/07/183792407.db2.gz BODSFBPUFSAJPY-UHFFFAOYSA-N 0 0 318.185 2.771 10 0 DFAERN CCOc1cc2ncc3c(c2cc1OCC)OCCOC3=O ZINC000053994708 183919407 /nfs/dbraw/zinc/91/94/07/183919407.db2.gz JGWOPBXRRYRVAR-UHFFFAOYSA-N 0 0 303.314 2.581 10 0 DFAERN C[C@@H](O)c1cc(Br)ccc1OCc1ncccn1 ZINC000054460635 183940804 /nfs/dbraw/zinc/94/08/04/183940804.db2.gz BNGFJKDZYGUONE-SECBINFHSA-N 0 0 309.163 2.871 10 0 DFAERN O=c1[nH]c(NCc2cccc(Br)c2)nc2c1CCC2 ZINC000057342977 184034256 /nfs/dbraw/zinc/03/42/56/184034256.db2.gz WGWKSUVKXRURGI-UHFFFAOYSA-N 0 0 320.190 2.633 10 0 DFAERN CC(C)(C)c1ncc(CNCc2nnc3ccccn32)s1 ZINC000059180821 184135292 /nfs/dbraw/zinc/13/52/92/184135292.db2.gz FYVIXZKYJHAZRM-UHFFFAOYSA-N 0 0 301.419 2.773 10 0 DFAERN Nc1cc(C(=O)OC[C@@H]2CCCO2)c(Br)cc1F ZINC000061089484 184161420 /nfs/dbraw/zinc/16/14/20/184161420.db2.gz HKBGSQRYAFLBFQ-ZETCQYMHSA-N 0 0 318.142 2.506 10 0 DFAERN CC[N@@H+](Cc1ccccc1Br)C[C@@H](C)C(=O)[O-] ZINC000061220627 184166154 /nfs/dbraw/zinc/16/61/54/184166154.db2.gz PACBYRAMZWDMPK-SNVBAGLBSA-N 0 0 300.196 2.992 10 0 DFAERN CC[N@@H+](Cc1cccc(Br)c1)C[C@H](C)C(=O)[O-] ZINC000061220009 184166216 /nfs/dbraw/zinc/16/62/16/184166216.db2.gz WOUQVOYZKFRDTE-JTQLQIEISA-N 0 0 300.196 2.992 10 0 DFAERN Cc1cnc(CNCc2ccc(F)c(Br)c2)cn1 ZINC000061320121 184168107 /nfs/dbraw/zinc/16/81/07/184168107.db2.gz LRTCXQGVHRCJOA-UHFFFAOYSA-N 0 0 310.170 2.976 10 0 DFAERN CCN(CCOC)c1ccc([C@@H](C)O)cc1Br ZINC000061696165 184183246 /nfs/dbraw/zinc/18/32/46/184183246.db2.gz SCECWCWDZIPTOR-SNVBAGLBSA-N 0 0 302.212 2.975 10 0 DFAERN Nc1ccc(Cl)c(NC(=O)C[S@@](=O)C2CCCC2)c1 ZINC000062830296 184255052 /nfs/dbraw/zinc/25/50/52/184255052.db2.gz PUMZVFJQHRKSHM-IBGZPJMESA-N 0 0 300.811 2.552 10 0 DFAERN NC(=O)c1ccc(NCc2ccc(O)c(Br)c2)cc1 ZINC000062701002 184247645 /nfs/dbraw/zinc/24/76/45/184247645.db2.gz KKKVYKRVYWKDQD-UHFFFAOYSA-N 0 0 321.174 2.866 10 0 DFAERN CC(C)NC(=O)c1ccc2oc(=O)n(Cc3ccccc3)c2c1 ZINC000064893971 184305585 /nfs/dbraw/zinc/30/55/85/184305585.db2.gz FLELQPVBVOOLCQ-UHFFFAOYSA-N 0 0 310.353 2.781 10 0 DFAERN O=C(Cn1cc(-c2ccc(F)cc2)oc1=O)NC1CCCCC1 ZINC000065255658 184318573 /nfs/dbraw/zinc/31/85/73/184318573.db2.gz FNWSDBXAVKZBQO-UHFFFAOYSA-N 0 0 318.348 2.696 10 0 DFAERN Cn1cnnc1[C@@H]1CCCN(Cc2c(F)cccc2Cl)C1 ZINC000065287762 184322392 /nfs/dbraw/zinc/32/23/92/184322392.db2.gz STOJSOXIUQYBNQ-LLVKDONJSA-N 0 0 308.788 2.987 10 0 DFAERN O=C(NC1CC1)c1ccn2c(c1)nnc2-c1ccccc1Cl ZINC000065296359 184323627 /nfs/dbraw/zinc/32/36/27/184323627.db2.gz DARWQGDFTMVQFZ-UHFFFAOYSA-N 0 0 312.760 2.942 10 0 DFAERN Nc1cccc([C@@H]2CCCN2S(=O)(=O)c2ccccc2)c1 ZINC000616609555 399489493 /nfs/dbraw/zinc/48/94/93/399489493.db2.gz FDGSNTCMNJXFCL-INIZCTEOSA-N 0 0 302.399 2.795 10 0 DFAERN CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](Sc2ccc(F)cc2)C1 ZINC000616581309 399486640 /nfs/dbraw/zinc/48/66/40/399486640.db2.gz NBTSNXHYIABWJD-CHWSQXEVSA-N 0 0 313.394 2.898 10 0 DFAERN OCCN1c2ccccc2NC[C@H]1c1cccc2nnccc21 ZINC000616584633 399487053 /nfs/dbraw/zinc/48/70/53/399487053.db2.gz KTHBSHGRWMBBLP-SFHVURJKSA-N 0 0 306.369 2.595 10 0 DFAERN OCCN1C[C@H](c2cccc3nnccc32)Cc2ccccc21 ZINC000616593652 399487629 /nfs/dbraw/zinc/48/76/29/399487629.db2.gz PSPQSISCPJCVFD-OAHLLOKOSA-N 0 0 305.381 2.768 10 0 DFAERN CC(=O)Nc1ccccc1[C@@H]1CN(C(=O)OC(C)(C)C)CCN1 ZINC000616604145 399488597 /nfs/dbraw/zinc/48/85/97/399488597.db2.gz VGHZCMYLMONFMI-HNNXBMFYSA-N 0 0 319.405 2.526 10 0 DFAERN CS(=O)(=O)N1CCCC[C@H](c2cnc3ccccc3c2)C1 ZINC000616603752 399488676 /nfs/dbraw/zinc/48/86/76/399488676.db2.gz WEIMSQCZUPVOLM-AWEZNQCLSA-N 0 0 304.415 2.764 10 0 DFAERN CS(=O)(=O)N1CCC[C@@H](c2ccc3ccncc3c2)CC1 ZINC000616627886 399491705 /nfs/dbraw/zinc/49/17/05/399491705.db2.gz KJAHTRMLEIFWDK-CYBMUJFWSA-N 0 0 304.415 2.764 10 0 DFAERN CS(=O)(=O)N1CCCC[C@@H](c2cc3ccccc3cn2)C1 ZINC000616629574 399491708 /nfs/dbraw/zinc/49/17/08/399491708.db2.gz MVRMXIYCGWACDK-OAHLLOKOSA-N 0 0 304.415 2.764 10 0 DFAERN CS(=O)(=O)N1CCC[C@@H](c2ccc3ncccc3c2)CC1 ZINC000616627842 399491976 /nfs/dbraw/zinc/49/19/76/399491976.db2.gz IYPVBPXMBVOZIZ-CYBMUJFWSA-N 0 0 304.415 2.764 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCC[C@H](OC(F)(F)F)CC1 ZINC000616629973 399491891 /nfs/dbraw/zinc/49/18/91/399491891.db2.gz IYEPDRKKPITPIA-NSHDSACASA-N 0 0 323.336 2.766 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCC[C@@H](c2cnco2)C1 ZINC000616629344 399491897 /nfs/dbraw/zinc/49/18/97/399491897.db2.gz IDQQKUVULPOLTE-CYBMUJFWSA-N 0 0 306.387 2.633 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCC[C@@H]1OC(F)(F)F ZINC000616615100 399490312 /nfs/dbraw/zinc/49/03/12/399490312.db2.gz GATCKKVDQOBTNJ-NSHDSACASA-N 0 0 309.309 2.724 10 0 DFAERN CC(=O)Nc1cccc([C@@H]2CCCCCN2S(C)(=O)=O)c1 ZINC000616623920 399490856 /nfs/dbraw/zinc/49/08/56/399490856.db2.gz OFIQPNAKBIYYTN-HNNXBMFYSA-N 0 0 310.419 2.522 10 0 DFAERN CS(=O)(=O)N1CCCCC[C@@H]1c1ccc2ccnnc2c1 ZINC000616624232 399491013 /nfs/dbraw/zinc/49/10/13/399491013.db2.gz AAPDNWGETBBBSP-OAHLLOKOSA-N 0 0 305.403 2.507 10 0 DFAERN CS(=O)(=O)N1CCC[C@H](c2cnc3ccccc3c2)CC1 ZINC000616631371 399492407 /nfs/dbraw/zinc/49/24/07/399492407.db2.gz ZERVTKFJVNRHPS-ZDUSSCGKSA-N 0 0 304.415 2.764 10 0 DFAERN CC(C)(C)OC(=O)N1CCN[C@@H](c2cnnc3ccccc32)C1 ZINC000616633528 399492436 /nfs/dbraw/zinc/49/24/36/399492436.db2.gz ZZEVXMOOYNZBBI-OAHLLOKOSA-N 0 0 314.389 2.511 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@H]1c1cc[nH]n1 ZINC000616632307 399492453 /nfs/dbraw/zinc/49/24/53/399492453.db2.gz PZYOQKWMRCVCKY-HNNXBMFYSA-N 0 0 305.403 2.716 10 0 DFAERN CC(=O)Nc1ccccc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1 ZINC000616631269 399492931 /nfs/dbraw/zinc/49/29/31/399492931.db2.gz VGHZCMYLMONFMI-OAHLLOKOSA-N 0 0 319.405 2.526 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCC[C@@H](c2ccno2)C1 ZINC000616631460 399493091 /nfs/dbraw/zinc/49/30/91/399493091.db2.gz ZNFDFJWCBDPDSJ-CYBMUJFWSA-N 0 0 306.387 2.633 10 0 DFAERN CC(=O)N1CCNC[C@@H]1c1ccccc1NC(=O)OC(C)(C)C ZINC000616636079 399493505 /nfs/dbraw/zinc/49/35/05/399493505.db2.gz JTFDBYIWSIFVSF-OAHLLOKOSA-N 0 0 319.405 2.526 10 0 DFAERN CCOC(=O)N1CCCOC[C@H]1c1cc2ccccc2nn1 ZINC000616650087 399494192 /nfs/dbraw/zinc/49/41/92/399494192.db2.gz WLVVXJNZGKAWFK-HNNXBMFYSA-N 0 0 301.346 2.550 10 0 DFAERN CCOC(=O)c1ccc([C@@H]2CN(C(=O)OCC)CCCO2)cc1 ZINC000616652607 399494890 /nfs/dbraw/zinc/49/48/90/399494890.db2.gz SERBVPUEAVGCGY-HNNXBMFYSA-N 0 0 321.373 2.783 10 0 DFAERN CCOC(=O)N1CCOCC[C@@H]1c1ccc2ccnnc2c1 ZINC000616656288 399495047 /nfs/dbraw/zinc/49/50/47/399495047.db2.gz RQTHFGNWVURSGC-OAHLLOKOSA-N 0 0 301.346 2.550 10 0 DFAERN CCOC(=O)N1CCCC[C@@H](N(C)C(=O)OC(C)(C)C)C1 ZINC000616652845 399495115 /nfs/dbraw/zinc/49/51/15/399495115.db2.gz HJRYCOVYEOSPDK-GFCCVEGCSA-N 0 0 300.399 2.864 10 0 DFAERN CCOC(=O)N1CCOCC[C@@H]1c1cccc(NC(C)=O)c1 ZINC000616660175 399495917 /nfs/dbraw/zinc/49/59/17/399495917.db2.gz SOPRPLUMOWUMIN-OAHLLOKOSA-N 0 0 306.362 2.565 10 0 DFAERN CC(=O)N1c2ccccc2CC[C@H]1CNC(=O)OC(C)(C)C ZINC000616668581 399496289 /nfs/dbraw/zinc/49/62/89/399496289.db2.gz AFOVLPYWDOYADR-AWEZNQCLSA-N 0 0 304.390 2.879 10 0 DFAERN CS(=O)(=O)[C@@H]1Cc2ccccc2N(Cc2ccccc2)C1 ZINC000616668675 399496475 /nfs/dbraw/zinc/49/64/75/399496475.db2.gz FAZOOXITAKKQEK-MRXNPFEDSA-N 0 0 301.411 2.663 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@H](c2ccccc2CO)CC1 ZINC000616664653 399496479 /nfs/dbraw/zinc/49/64/79/399496479.db2.gz RHNLSBIGDYIPRE-HNNXBMFYSA-N 0 0 307.390 2.877 10 0 DFAERN CC(C)(C)OC(=O)NCC[C@H]1CCc2ccccc2N1C(N)=O ZINC000616669580 399496491 /nfs/dbraw/zinc/49/64/91/399496491.db2.gz TUWDACCZSZRPJB-CYBMUJFWSA-N 0 0 319.405 2.801 10 0 DFAERN CCOC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(N)=O)cc1 ZINC000616679905 399497742 /nfs/dbraw/zinc/49/77/42/399497742.db2.gz RRUUBKSLZRZMQI-QGZVFWFLSA-N 0 0 324.380 2.890 10 0 DFAERN OCCN1c2ccccc2NC[C@@H]1c1cccc2ccnnc21 ZINC000616681930 399498215 /nfs/dbraw/zinc/49/82/15/399498215.db2.gz AZBPPFLHCDNIRX-QGZVFWFLSA-N 0 0 306.369 2.595 10 0 DFAERN OCCN1C[C@@H](c2ccc3ccnnc3c2)Nc2ccccc21 ZINC000616680761 399498354 /nfs/dbraw/zinc/49/83/54/399498354.db2.gz GVOJHJHOYBOMPS-KRWDZBQOSA-N 0 0 306.369 2.595 10 0 DFAERN CS(=O)(=O)N1c2ccccc2NC[C@H]1c1cccc(F)c1 ZINC000616682833 399498516 /nfs/dbraw/zinc/49/85/16/399498516.db2.gz CUJHIVBCPOKXSG-HNNXBMFYSA-N 0 0 306.362 2.759 10 0 DFAERN COC(=O)N1c2ccccc2NC[C@H]1c1cccc(CCO)c1 ZINC000616686766 399498815 /nfs/dbraw/zinc/49/88/15/399498815.db2.gz SCKBGBGCTRLQGZ-KRWDZBQOSA-N 0 0 312.369 2.961 10 0 DFAERN OCCN1C[C@H](c2cc3ccccc3nn2)Nc2ccccc21 ZINC000616684658 399498914 /nfs/dbraw/zinc/49/89/14/399498914.db2.gz MCOQHJPYTBVRGT-QGZVFWFLSA-N 0 0 306.369 2.595 10 0 DFAERN CS(=O)(=O)N1C[C@@H](c2cccc(F)c2)Cc2ccccc21 ZINC000616689623 399499488 /nfs/dbraw/zinc/49/94/88/399499488.db2.gz HHDBJEZSWBXVRZ-AWEZNQCLSA-N 0 0 305.374 2.932 10 0 DFAERN NC(=O)N1C[C@@H](c2cccc3ccnnc32)Cc2ccccc21 ZINC000616691183 399499587 /nfs/dbraw/zinc/49/95/87/399499587.db2.gz WNEWREOOCPBQFO-AWEZNQCLSA-N 0 0 304.353 2.855 10 0 DFAERN O=C1c2cc(Br)cnc2N(Cc2ccccc2)C1=O ZINC000089221187 285014566 /nfs/dbraw/zinc/01/45/66/285014566.db2.gz IWTIBMKFTQEMNF-UHFFFAOYSA-N 0 0 317.142 2.574 10 0 DFAERN O=C(NC1CC1)c1csc(NC(=O)c2c(F)cccc2F)n1 ZINC000008875463 542419101 /nfs/dbraw/zinc/41/91/01/542419101.db2.gz YNAXEUSHKUFEFT-UHFFFAOYSA-N 0 0 323.324 2.566 10 0 DFAERN O=Cc1c2c(cc3c1=Nc1c-3cccc1O)=Nc1ccc(O)cc1-2 ZINC000504773838 257138958 /nfs/dbraw/zinc/13/89/58/257138958.db2.gz DXFNZXUEAUJUTB-UHFFFAOYSA-N 0 0 314.300 2.774 10 0 DFAERN Cc1noc([C@@H]2C[C@@H]3CCN(Cc4ccc(F)cc4)C[C@@H]3O2)n1 ZINC000503717369 257210062 /nfs/dbraw/zinc/21/00/62/257210062.db2.gz MUQRMMGRZNXJGN-BPUTZDHNSA-N 0 0 317.364 2.869 10 0 DFAERN O=C(Nc1nncs1)N1CCC[C@@H](OCc2ccccc2)C1 ZINC000023192261 257269146 /nfs/dbraw/zinc/26/91/46/257269146.db2.gz IWISBLIEZHWORM-CYBMUJFWSA-N 0 0 318.402 2.751 10 0 DFAERN COCCN(C(=O)C[C@@H]1CCCCNC1=O)[C@H]1CC[C@H](C)C1 ZINC000329515411 533306266 /nfs/dbraw/zinc/30/62/66/533306266.db2.gz OLCLEDYYJLIGOG-KKUMJFAQSA-N 0 0 310.438 2.797 10 0 DFAERN O=C(c1cccs1)N1CCN(c2cccc3[nH]cnc32)CC1 ZINC000033886356 134688713 /nfs/dbraw/zinc/68/87/13/134688713.db2.gz IELOFCWWYVVUTE-UHFFFAOYSA-N 0 0 312.398 2.587 10 0 DFAERN O=C(NCc1ccncc1)N1CCC[C@@H](c2nccs2)C1 ZINC000172219624 145296071 /nfs/dbraw/zinc/29/60/71/145296071.db2.gz UAVUZRWZIMIPKR-CYBMUJFWSA-N 0 0 302.403 2.627 10 0 DFAERN Cc1ccccc1CN(C)C(=O)CN1CCCc2c(N)cccc21 ZINC000261614588 146247016 /nfs/dbraw/zinc/24/70/16/146247016.db2.gz BLKIDOBWBRAWGD-UHFFFAOYSA-N 0 0 323.440 2.988 10 0 DFAERN C[C@H]1CCC[C@H](C)N1C(=O)CN1CCCc2c(N)cccc21 ZINC000261940179 146305708 /nfs/dbraw/zinc/30/57/08/146305708.db2.gz KZRVWUUQJRNIDJ-KBPBESRZSA-N 0 0 301.434 2.811 10 0 DFAERN Nc1cccc2c1CCCN2S(=O)(=O)CCc1ccccc1 ZINC000261985211 146314792 /nfs/dbraw/zinc/31/47/92/146314792.db2.gz RZAGLCWLCACRAQ-UHFFFAOYSA-N 0 0 316.426 2.594 10 0 DFAERN CC[C@@H]1CCCCN1S(=O)(=O)c1cccc(NC(C)=O)c1 ZINC000055216250 287016963 /nfs/dbraw/zinc/01/69/63/287016963.db2.gz ZVBNGOBRMFHDBA-CQSZACIVSA-N 0 0 310.419 2.598 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@]2(C1)C(=O)Nc1cccc(F)c12 ZINC000299889246 262516541 /nfs/dbraw/zinc/51/65/41/262516541.db2.gz GLSUJABFOFRRPT-INIZCTEOSA-N 0 0 306.337 2.656 10 0 DFAERN O=C([O-])[C@@H]1C[N@H+](Cc2cccc(Cl)c2)CC12CCOCC2 ZINC000008698651 425671765 /nfs/dbraw/zinc/67/17/65/425671765.db2.gz BENMALFDCXEHDS-AWEZNQCLSA-N 0 0 309.793 2.653 10 0 DFAERN Cc1[nH]c2ccc(C(=O)[O-])cc2c(=O)c1C[NH+]1CCCCC1 ZINC000008713941 425674169 /nfs/dbraw/zinc/67/41/69/425674169.db2.gz KPHMKEFQBKOWQL-UHFFFAOYSA-N 0 0 300.358 2.933 10 0 DFAERN CCCCCCNC(=O)CCN1C(=O)COc2cc(C)ccc21 ZINC000004717033 425620938 /nfs/dbraw/zinc/62/09/38/425620938.db2.gz BJLCBPFLUYFSQM-UHFFFAOYSA-N 0 0 318.417 2.807 10 0 DFAERN CCc1nc(SC)ncc1C(=O)NCc1ccc(F)cc1 ZINC000009211443 425683530 /nfs/dbraw/zinc/68/35/30/425683530.db2.gz ZXBXGPODRPDALN-UHFFFAOYSA-N 0 0 305.378 2.830 10 0 DFAERN COc1ccc(NCC(=O)Nc2ccccc2OC)c(OC)c1 ZINC000015124076 425779423 /nfs/dbraw/zinc/77/94/23/425779423.db2.gz LRGJSYYKETUPTH-UHFFFAOYSA-N 0 0 316.357 2.763 10 0 DFAERN O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(F)c1 ZINC000028391124 425821801 /nfs/dbraw/zinc/82/18/01/425821801.db2.gz QLMGZEUCKMMUCT-UHFFFAOYSA-N 0 0 321.311 2.787 10 0 DFAERN O=C(Nc1cc(F)ccc1OCC1CC1)N1CC(O)(C2CC2)C1 ZINC000332987452 268369021 /nfs/dbraw/zinc/36/90/21/268369021.db2.gz AGHUAZMGHWEGIX-UHFFFAOYSA-N 0 0 320.364 2.603 10 0 DFAERN C[C@@H]1CCN(C(=O)c2ccncc2Oc2ccccc2)C[C@H]1O ZINC000333033524 268370154 /nfs/dbraw/zinc/37/01/54/268370154.db2.gz CPIUSUGZAVDADL-CZUORRHYSA-N 0 0 312.369 2.717 10 0 DFAERN CC(C)c1nnc2n1CCN(C(=O)[C@@H]1CC13CCCC3)[C@@H]2C ZINC000333041870 268370536 /nfs/dbraw/zinc/37/05/36/268370536.db2.gz JPLMBRDTHIFXCC-OLZOCXBDSA-N 0 0 302.422 2.885 10 0 DFAERN CC(C)[C@@H]1CN(c2nnc(-c3ccccn3)n2C(C)C)CCO1 ZINC000333061104 268371943 /nfs/dbraw/zinc/37/19/43/268371943.db2.gz DUGGTWOHCCLTPQ-HNNXBMFYSA-N 0 0 315.421 2.782 10 0 DFAERN Cc1nc(C(C)C)oc1CSc1nnnn1C1CCOCC1 ZINC000333069754 268372910 /nfs/dbraw/zinc/37/29/10/268372910.db2.gz OPERKTVZNNACJE-UHFFFAOYSA-N 0 0 323.422 2.737 10 0 DFAERN Cc1ccc(NC(=O)N2CC(O)(C3CC3)C2)cc1-c1ncco1 ZINC000333140271 268377579 /nfs/dbraw/zinc/37/75/79/268377579.db2.gz KFAOXUVSLLQVKO-UHFFFAOYSA-N 0 0 313.357 2.639 10 0 DFAERN COc1cnc(NC(=O)N2C[C@@]3(CCCO3)[C@H]2C(C)C)s1 ZINC000333222984 268383535 /nfs/dbraw/zinc/38/35/35/268383535.db2.gz WLHIZIOQCLSSTI-RISCZKNCSA-N 0 0 311.407 2.573 10 0 DFAERN COc1cnc(NC(=O)N2C[C@]3(CCCO3)[C@@H]2C(C)C)s1 ZINC000333222987 268383636 /nfs/dbraw/zinc/38/36/36/268383636.db2.gz WLHIZIOQCLSSTI-SMDDNHRTSA-N 0 0 311.407 2.573 10 0 DFAERN CC(C)n1c(C2CC2)nnc1N1CCC(O[C@@H]2CCOC2)CC1 ZINC000333259635 268387236 /nfs/dbraw/zinc/38/72/36/268387236.db2.gz UIKUVFGJGRESOK-OAHLLOKOSA-N 0 0 320.437 2.511 10 0 DFAERN Clc1cc(CN2CCCc3n[nH]cc32)c2c(c1)COCO2 ZINC000333362112 268393711 /nfs/dbraw/zinc/39/37/11/268393711.db2.gz HKYVXTZUKYOKDH-UHFFFAOYSA-N 0 0 305.765 2.882 10 0 DFAERN CO[C@H]1C[C@H]2C[C@@]3(C[C@H]2C1)Nc1cc(C)c(F)cc1C(=O)N3 ZINC000333357063 268393827 /nfs/dbraw/zinc/39/38/27/268393827.db2.gz CGLOTRYPDPNWBK-OZVPPSBFSA-N 0 0 304.365 2.821 10 0 DFAERN CCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)N[C@H]1CC[C@H](C)C1 ZINC000333356506 268394001 /nfs/dbraw/zinc/39/40/01/268394001.db2.gz SPHJQBMHWBYJLE-AJNGGQMLSA-N 0 0 320.437 2.611 10 0 DFAERN CO[C@@](C)([C@H](C)NC(=O)N1C[C@]2(CCCO2)[C@H]1C(C)C)C1CC1 ZINC000334115621 268429682 /nfs/dbraw/zinc/42/96/82/268429682.db2.gz GWJLQFPTFJNMKH-UNQWWWNPSA-N 0 0 324.465 2.789 10 0 DFAERN CC(C)(C)OC(=O)NC(C)(C)c1nc(Br)c[nH]1 ZINC000071973230 426007547 /nfs/dbraw/zinc/00/75/47/426007547.db2.gz HMTRXPWNTIVKGD-UHFFFAOYSA-N 0 0 304.188 2.932 10 0 DFAERN FC(F)Oc1ccc2[nH]nc(I)c2c1 ZINC000089195881 426282299 /nfs/dbraw/zinc/28/22/99/426282299.db2.gz NVTBARTYWVVKEL-UHFFFAOYSA-N 0 0 310.041 2.769 10 0 DFAERN O=[S@@](CCOc1ccccc1)c1nc2ncccc2s1 ZINC000089229661 426283650 /nfs/dbraw/zinc/28/36/50/426283650.db2.gz BOLZLKMYIFLZPW-HXUWFJFHSA-N 0 0 304.396 2.878 10 0 DFAERN CC(C)CCC(=O)N1CC[C@H](c2nc3ccncc3n2C)C1 ZINC000096125121 426400090 /nfs/dbraw/zinc/40/00/90/426400090.db2.gz XXOZSJVIQFWSEP-ZDUSSCGKSA-N 0 0 300.406 2.720 10 0 DFAERN O=C(N[C@H]1CCc2ccccc21)N1CC[C@H](Oc2ccncc2)C1 ZINC000153739884 426403354 /nfs/dbraw/zinc/40/33/54/426403354.db2.gz VFGVAVJOPRJENC-WMZOPIPTSA-N 0 0 323.396 2.932 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](OCc2ccnc(Cl)n2)C1 ZINC000095083359 426363009 /nfs/dbraw/zinc/36/30/09/426363009.db2.gz TZSBRYMLXBGCOM-LLVKDONJSA-N 0 0 313.785 2.656 10 0 DFAERN O=C(NC1CCN(C(F)(F)F)CC1)OCc1ccccc1 ZINC000095076971 426363475 /nfs/dbraw/zinc/36/34/75/426363475.db2.gz BTMBYZIPLZMKBD-UHFFFAOYSA-N 0 0 302.296 2.897 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H](COCC(=O)c2ccc[nH]2)C1 ZINC000095085452 426364355 /nfs/dbraw/zinc/36/43/55/426364355.db2.gz PIXVGXJXRNGWCW-ZDUSSCGKSA-N 0 0 322.405 2.861 10 0 DFAERN CC(C)(C)OC(=O)N[C@H]1CCCN(CC(=O)c2cccs2)C1 ZINC000095087186 426364546 /nfs/dbraw/zinc/36/45/46/426364546.db2.gz OONHAJGLWKDXPR-LBPRGKRZSA-N 0 0 324.446 2.920 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H](C[S@@](=O)c2ccncc2)C1 ZINC000095085586 426364580 /nfs/dbraw/zinc/36/45/80/426364580.db2.gz QSIFMGLHMQMCTB-XMHCIUCPSA-N 0 0 324.446 2.836 10 0 DFAERN C[C@H](c1cnccn1)N1CCC[C@@H]1CNC(=O)OC(C)(C)C ZINC000095089090 426365416 /nfs/dbraw/zinc/36/54/16/426365416.db2.gz YNBDLNUKYCPELV-CHWSQXEVSA-N 0 0 306.410 2.527 10 0 DFAERN Cc1ccccc1Cn1c2ccccc2nc1N1CC[C@@H](O)C1 ZINC000095090299 426365514 /nfs/dbraw/zinc/36/55/14/426365514.db2.gz LWQJKDUDIMBABG-MRXNPFEDSA-N 0 0 307.397 2.964 10 0 DFAERN C[C@H](c1cnccn1)N1CCCC[C@@H]1CNC(=O)OC(C)(C)C ZINC000095089110 426365653 /nfs/dbraw/zinc/36/56/53/426365653.db2.gz ZOOGJTPRCKHIEP-ZIAGYGMSSA-N 0 0 320.437 2.917 10 0 DFAERN CCCC1(O)CCN(c2cc(N3CCC[C@H](C)C3)ncn2)CC1 ZINC000340984972 269033336 /nfs/dbraw/zinc/03/33/36/269033336.db2.gz XZUBBWIBTCUFDW-HNNXBMFYSA-N 0 0 318.465 2.844 10 0 DFAERN CCOC(=O)C1CCN(c2cnnc(Cl)c2Cl)CC1 ZINC000098213331 426480609 /nfs/dbraw/zinc/48/06/09/426480609.db2.gz RGQXABUXRGRKOY-UHFFFAOYSA-N 0 0 304.177 2.563 10 0 DFAERN Nc1cc(=O)n2c(-c3ccc(Br)cc3)csc2n1 ZINC000196288531 426542745 /nfs/dbraw/zinc/54/27/45/426542745.db2.gz MAEUNKHMZZEMPL-UHFFFAOYSA-N 0 0 322.187 2.768 10 0 DFAERN O=C1c2ncccc2[C@](O)(c2ccccc2)N1Cc1ccccc1 ZINC000196170609 426542967 /nfs/dbraw/zinc/54/29/67/426542967.db2.gz BSLWKYATOJNYTD-HXUWFJFHSA-N 0 0 316.360 2.931 10 0 DFAERN Cc1cc(C)cc(-c2ccccc2C[S@@](=O)CC(N)=O)c1 ZINC000219740009 426574088 /nfs/dbraw/zinc/57/40/88/426574088.db2.gz PDOCNNLZJFIGDL-OAQYLSRUSA-N 0 0 301.411 2.704 10 0 DFAERN C[C@H]1CCCN(c2ncncc2I)[C@H]1C ZINC000251617585 427161625 /nfs/dbraw/zinc/16/16/25/427161625.db2.gz CJLSVTDFIBWMKY-IUCAKERBSA-N 0 0 317.174 2.706 10 0 DFAERN CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)[C@H]1CCc2cccnc21 ZINC000333527180 271376364 /nfs/dbraw/zinc/37/63/64/271376364.db2.gz XJRPMPZPLWJXQP-AWEZNQCLSA-N 0 0 312.417 2.791 10 0 DFAERN CC(C)[C@@H]1N(C(=O)N[C@@H]2CCO[C@H](C(C)C)C2)C[C@@]12CCCO2 ZINC000333578157 271380215 /nfs/dbraw/zinc/38/02/15/271380215.db2.gz JRKWBVXOIPOJHS-CVYDXHPNSA-N 0 0 324.465 2.789 10 0 DFAERN C[C@@H](Nc1cnc2c(n1)CCCC2)C(=O)N1CCCC[C@H]1C ZINC000333622893 271381181 /nfs/dbraw/zinc/38/11/81/271381181.db2.gz ZTHAQQWFKNKWRT-CHWSQXEVSA-N 0 0 302.422 2.557 10 0 DFAERN CC(C)n1c([C@@H]2COCCO2)nnc1N1CC[C@@H](C)C[C@H]1C ZINC000333641343 271382122 /nfs/dbraw/zinc/38/21/22/271382122.db2.gz XIQFVBNRTSPOLM-MCIONIFRSA-N 0 0 308.426 2.572 10 0 DFAERN CC(C)O[C@H]1C[C@@H](NC(=O)N2C[C@]3(CCCO3)[C@@H]2C(C)C)C1 ZINC000333626469 271382133 /nfs/dbraw/zinc/38/21/33/271382133.db2.gz QIQQIIOKFDHRJO-QSJFSLAZSA-N 0 0 310.438 2.541 10 0 DFAERN CC(C)[C@H]1CCCN1c1nnc([C@H]2COCCO2)n1C(C)C ZINC000333669152 271384042 /nfs/dbraw/zinc/38/40/42/271384042.db2.gz IMLOUSAGOHSRBZ-ZIAGYGMSSA-N 0 0 308.426 2.572 10 0 DFAERN CC(C)[C@@H]1CCCN1c1nnc([C@@H]2COCCO2)n1C(C)C ZINC000333669144 271384203 /nfs/dbraw/zinc/38/42/03/271384203.db2.gz IMLOUSAGOHSRBZ-KBPBESRZSA-N 0 0 308.426 2.572 10 0 DFAERN CC(C)(CC(F)F)c1nc([C@H]2CN3CCC[C@@H]3CO2)no1 ZINC000333740930 271387638 /nfs/dbraw/zinc/38/76/38/271387638.db2.gz XPJCQWPKCVRKAZ-NXEZZACHSA-N 0 0 301.337 2.538 10 0 DFAERN CC1(c2nc(-c3ccc4c(c3)NC(=O)C4)no2)CCC(=O)CC1 ZINC000333782472 271389381 /nfs/dbraw/zinc/38/93/81/271389381.db2.gz BWUZETVFALKDBK-UHFFFAOYSA-N 0 0 311.341 2.632 10 0 DFAERN CC(C)(C)C(=O)N1CCC(C(=O)N[C@H]2CCC[C@H]3C[C@H]32)CC1 ZINC000253393341 427201304 /nfs/dbraw/zinc/20/13/04/427201304.db2.gz WRVPHWMYZLEHNT-ZNMIVQPWSA-N 0 0 306.450 2.576 10 0 DFAERN Cn1cccc1CN1CC(F)(F)C[C@H]1c1nnc(C2CC2)o1 ZINC000253402979 427201841 /nfs/dbraw/zinc/20/18/41/427201841.db2.gz GVFMWXFSSAVEPD-LBPRGKRZSA-N 0 0 308.332 2.868 10 0 DFAERN COc1cccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2CO)c1 ZINC000254793339 427224058 /nfs/dbraw/zinc/22/40/58/427224058.db2.gz PCLPAHXXKYMSHU-HIFRSBDPSA-N 0 0 307.390 2.638 10 0 DFAERN CCCCN1CC(F)(F)C[C@H]1c1nnc(-c2cnccn2)o1 ZINC000257191715 427306261 /nfs/dbraw/zinc/30/62/61/427306261.db2.gz RBBCZABRJONDAK-NSHDSACASA-N 0 0 309.320 2.709 10 0 DFAERN CCc1ccc([C@H](C)Cc2nc([C@H]3C[NH2+]CCN3C)no2)cc1 ZINC000263270653 427449657 /nfs/dbraw/zinc/44/96/57/427449657.db2.gz SCRCLBDAXPQTKE-CZUORRHYSA-N 0 0 314.433 2.554 10 0 DFAERN CCc1ccc(C(C)(C)c2nc([C@H]3C[NH2+]CCN3C)no2)cc1 ZINC000263275919 427451782 /nfs/dbraw/zinc/45/17/82/427451782.db2.gz SURRBEMAJYUVDA-OAHLLOKOSA-N 0 0 314.433 2.534 10 0 DFAERN Cc1c2cc(F)ccc2oc1-c1nc([C@@H]2C[NH2+]CCN2C)no1 ZINC000263238855 427445279 /nfs/dbraw/zinc/44/52/79/427445279.db2.gz OIHRGWJGDGCURN-LBPRGKRZSA-N 0 0 316.336 2.506 10 0 DFAERN CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)OC1=S ZINC000100198292 276145545 /nfs/dbraw/zinc/14/55/45/276145545.db2.gz JNOADJJNFHPXOI-QBFSEMIESA-N 0 0 306.412 2.951 10 0 DFAERN CCOC(=O)[C@@H]1Cc2ccc(Br)cc2NC(=O)C1 ZINC000051943549 276289513 /nfs/dbraw/zinc/28/95/13/276289513.db2.gz YXUVEIBYKFEPBR-SECBINFHSA-N 0 0 312.163 2.513 10 0 DFAERN COc1cc(I)c(OC(F)F)cc1O ZINC000575661207 430088528 /nfs/dbraw/zinc/08/85/28/430088528.db2.gz AURQRPFNPRCEAZ-UHFFFAOYSA-N 0 0 316.041 2.607 10 0 DFAERN O=Cc1cc(I)c(F)cc1OC(F)F ZINC000575658595 430088686 /nfs/dbraw/zinc/08/86/86/430088686.db2.gz HJPJYYVGICUZKH-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN COc1cc(C(F)F)c(I)cc1CO ZINC000575670625 430090920 /nfs/dbraw/zinc/09/09/20/430090920.db2.gz GYQFCZMUCQRRAW-UHFFFAOYSA-N 0 0 314.069 2.730 10 0 DFAERN COc1cc(I)c(C(F)F)c(CO)c1 ZINC000575671599 430091597 /nfs/dbraw/zinc/09/15/97/430091597.db2.gz SDWLGKCNPUYZGD-UHFFFAOYSA-N 0 0 314.069 2.730 10 0 DFAERN NC(=O)c1c(F)ccc(Br)c1OC(F)(F)F ZINC000575689524 430092321 /nfs/dbraw/zinc/09/23/21/430092321.db2.gz QLQNRKLNBSRESE-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN COC(=O)c1cc(OC)cc(OC(F)F)c1Br ZINC000575711135 430095175 /nfs/dbraw/zinc/09/51/75/430095175.db2.gz PGAULTLQLBTAGA-UHFFFAOYSA-N 0 0 311.078 2.846 10 0 DFAERN CCc1cc(SC)c(C(N)=O)cc1I ZINC000575704912 430095341 /nfs/dbraw/zinc/09/53/41/430095341.db2.gz CPNYAUXKULMKMM-UHFFFAOYSA-N 0 0 321.183 2.674 10 0 DFAERN COC(=O)Cc1cc(F)c(OC(F)F)cc1Br ZINC000575711617 430095903 /nfs/dbraw/zinc/09/59/03/430095903.db2.gz XWCPDDMWQKQLGH-UHFFFAOYSA-N 0 0 313.069 2.905 10 0 DFAERN COC(=O)c1cc(Br)c(OC)c(OC(F)F)c1 ZINC000575710381 430095951 /nfs/dbraw/zinc/09/59/51/430095951.db2.gz GGZBNUIQIHNOHV-UHFFFAOYSA-N 0 0 311.078 2.846 10 0 DFAERN CCOC(=O)c1ccc(OC)c(C)c1I ZINC000575706533 430095962 /nfs/dbraw/zinc/09/59/62/430095962.db2.gz TWJXFLBIADWZKS-UHFFFAOYSA-N 0 0 320.126 2.785 10 0 DFAERN CCOC(=O)Cc1c(OC(F)F)ccc(N)c1C(F)(F)F ZINC000575724088 430096735 /nfs/dbraw/zinc/09/67/35/430096735.db2.gz SFHRDYLOTUNLPZ-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN COC(=O)Cc1cc(C)cc(I)c1Cl ZINC000575713556 430097053 /nfs/dbraw/zinc/09/70/53/430097053.db2.gz XSWGMKRRLJYOEB-UHFFFAOYSA-N 0 0 324.545 2.969 10 0 DFAERN CCOC(=O)Cc1c(N)c(OC(F)F)ccc1C(F)(F)F ZINC000575724050 430097101 /nfs/dbraw/zinc/09/71/01/430097101.db2.gz QOVCUNCXBSLJAS-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN Nc1c(O)cc(C(F)(F)F)cc1I ZINC000575727320 430097143 /nfs/dbraw/zinc/09/71/43/430097143.db2.gz CRLVEAFYPXIGAX-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN CCOC(=O)c1cc(CC)c(I)cc1N ZINC000575724094 430097258 /nfs/dbraw/zinc/09/72/58/430097258.db2.gz SQSWATVRZABDAE-UHFFFAOYSA-N 0 0 319.142 2.613 10 0 DFAERN CCOC(=O)Cc1cc(C(F)(F)F)cc(N)c1OC(F)F ZINC000575724022 430097295 /nfs/dbraw/zinc/09/72/95/430097295.db2.gz PHFSRYGHSWHACJ-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN COC(=O)Cc1c(Br)cc(O)cc1C(F)(F)F ZINC000575712275 430097323 /nfs/dbraw/zinc/09/73/23/430097323.db2.gz GNMZVPPGIVZTNL-UHFFFAOYSA-N 0 0 313.069 2.889 10 0 DFAERN CCOC(=O)Cc1ccc(OC(F)F)c(N)c1C(F)(F)F ZINC000575723936 430097487 /nfs/dbraw/zinc/09/74/87/430097487.db2.gz KMGNANJDDPXSNG-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN COc1c(I)c(N)ccc1C(F)(F)F ZINC000575727660 430098093 /nfs/dbraw/zinc/09/80/93/430098093.db2.gz HZMKTFOKAJOIJS-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN COc1cc(C(F)(F)F)c(N)cc1I ZINC000575729112 430098557 /nfs/dbraw/zinc/09/85/57/430098557.db2.gz YYFBNXCDVKDSKH-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN COC(=O)c1c(N)ccc(OC(F)(F)F)c1OC(F)(F)F ZINC000575730507 430098661 /nfs/dbraw/zinc/09/86/61/430098661.db2.gz PLWNGEQYHFBDQB-UHFFFAOYSA-N 0 0 319.157 2.853 10 0 DFAERN COC(=O)Cc1ccc(Br)c(Br)c1N ZINC000575729693 430098789 /nfs/dbraw/zinc/09/87/89/430098789.db2.gz LFQWQOGGOUKRNU-UHFFFAOYSA-N 0 0 322.984 2.509 10 0 DFAERN O=C(CC1=C2CCCC[C@@H]2NC1=O)NCc1ccc(Cl)cc1 ZINC000575314701 430078389 /nfs/dbraw/zinc/07/83/89/430078389.db2.gz DZTQPEVEOLLSLD-HNNXBMFYSA-N 0 0 318.804 2.715 10 0 DFAERN CC(C)n1cnnc1CC1CCN(C(=O)c2ccoc2)CC1 ZINC000575313463 430078617 /nfs/dbraw/zinc/07/86/17/430078617.db2.gz CBOBZHXKEAFBKG-UHFFFAOYSA-N 0 0 302.378 2.547 10 0 DFAERN CCCNC(=O)N1CCC(OCCOc2ccc(F)cc2)CC1 ZINC000575313896 430078805 /nfs/dbraw/zinc/07/88/05/430078805.db2.gz QXAPVOAWVAPDEJ-UHFFFAOYSA-N 0 0 324.396 2.805 10 0 DFAERN COC(=O)C(=O)c1ccc(Br)c(C(F)(F)F)c1 ZINC000575362649 430078946 /nfs/dbraw/zinc/07/89/46/430078946.db2.gz QNYSPFIMFZGTBS-UHFFFAOYSA-N 0 0 311.053 2.824 10 0 DFAERN COC(=O)Cc1cc(C(F)(F)F)c(OC(F)(F)F)cc1N ZINC000575638495 430087021 /nfs/dbraw/zinc/08/70/21/430087021.db2.gz UJDXTSNYNJDKKZ-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN N#Cc1cc(C=O)cc(C(F)F)c1I ZINC000575642557 430087176 /nfs/dbraw/zinc/08/71/76/430087176.db2.gz DBZCQRINMNNRSK-UHFFFAOYSA-N 0 0 307.037 2.913 10 0 DFAERN CCOc1cc(C#N)c(I)c(OC)c1 ZINC000575643994 430087641 /nfs/dbraw/zinc/08/76/41/430087641.db2.gz FPAJKHHLUVTZOM-UHFFFAOYSA-N 0 0 303.099 2.570 10 0 DFAERN COC(=O)Cc1c(Br)cccc1Br ZINC000261149979 277331178 /nfs/dbraw/zinc/33/11/78/277331178.db2.gz ROHBEBZYLHLOKS-UHFFFAOYSA-N 0 0 307.969 2.927 10 0 DFAERN CC(C)[C@@H]1N(C(=O)c2noc3c2CCCC3)C[C@]12CCCO2 ZINC000329466181 280063278 /nfs/dbraw/zinc/06/32/78/280063278.db2.gz RTZRUYHPFNCSBO-DOTOQJQBSA-N 0 0 304.390 2.583 10 0 DFAERN Cc1cccc(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3C2)n1 ZINC000011663657 281191775 /nfs/dbraw/zinc/19/17/75/281191775.db2.gz PTDNGIXIBGFTQM-UHFFFAOYSA-N 0 0 318.380 2.979 10 0 DFAERN Cc1cc(F)ccc1S(=O)(=O)N1CCCc2c(N)cccc21 ZINC000261999600 301315699 /nfs/dbraw/zinc/31/56/99/301315699.db2.gz UYMQVYJROCUDQM-UHFFFAOYSA-N 0 0 320.389 2.858 10 0 DFAERN CCCC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 ZINC000584600193 337370697 /nfs/dbraw/zinc/37/06/97/337370697.db2.gz SMSWPBCBFJXYIQ-UHFFFAOYSA-N 0 0 318.398 2.840 10 0 DFAERN CCOP(=O)(OCC)[C@]1(O)C(=O)Nc2ccc(Cl)cc21 ZINC000584602083 337371013 /nfs/dbraw/zinc/37/10/13/337371013.db2.gz MCIPZGOXMHIUML-LBPRGKRZSA-N 0 0 319.681 2.703 10 0 DFAERN O=Cc1cc2c(ccnc2Cl)n1S(=O)(=O)c1ccccc1 ZINC000584619902 337371492 /nfs/dbraw/zinc/37/14/92/337371492.db2.gz HGOTWFYRXQRVJF-UHFFFAOYSA-N 0 0 320.757 2.739 10 0 DFAERN NC(=O)c1cnc2cncc(-c3cc(F)c(F)c(F)c3)c2c1 ZINC000584616060 337372914 /nfs/dbraw/zinc/37/29/14/337372914.db2.gz XVOXUWOLUQKDKO-UHFFFAOYSA-N 0 0 303.243 2.813 10 0 DFAERN O[C@@]1(Br)C=Cc2cnn(-c3ccc(F)cc3)c2C1 ZINC000584617933 337373155 /nfs/dbraw/zinc/37/31/55/337373155.db2.gz UKCAUOBLXVFRRS-ZDUSSCGKSA-N 0 0 309.138 2.571 10 0 DFAERN CCOC(=O)c1cnn(-c2cccc(Br)n2)c1CC ZINC000584619561 337374083 /nfs/dbraw/zinc/37/40/83/337374083.db2.gz VNZPXEMLXFCTOV-UHFFFAOYSA-N 0 0 324.178 2.769 10 0 DFAERN CCOC(=O)[C@@](Br)(c1ncc(Cl)cn1)C1CC1 ZINC000584629087 337376480 /nfs/dbraw/zinc/37/64/80/337376480.db2.gz AQLKNIGLYPTUCO-NSHDSACASA-N 0 0 319.586 2.693 10 0 DFAERN CCc1[nH]c(=O)c(C(=O)N[C@H](C)C(C)C)cc1Br ZINC000584632891 337377301 /nfs/dbraw/zinc/37/73/01/337377301.db2.gz NUFYIXGSCGNNKW-MRVPVSSYSA-N 0 0 315.211 2.886 10 0 DFAERN O=S(=O)(NCC(Cl)(Cl)Cl)c1ccc(Cl)cc1 ZINC000584635954 337377314 /nfs/dbraw/zinc/37/73/14/337377314.db2.gz UNYLDCMLLBFYQH-UHFFFAOYSA-N 0 0 323.028 2.989 10 0 DFAERN CCSC(=O)c1cc(I)ccc1N ZINC000584645547 337380315 /nfs/dbraw/zinc/38/03/15/337380315.db2.gz ZQQZWEMDNIPCKY-UHFFFAOYSA-N 0 0 307.156 2.767 10 0 DFAERN CCNC(=O)c1nn2cccnc2c1-c1ccc(Cl)cc1 ZINC000584648686 337380356 /nfs/dbraw/zinc/38/03/56/337380356.db2.gz LGUJHCKMEMIBLR-UHFFFAOYSA-N 0 0 300.749 2.799 10 0 DFAERN c1csc(CN2CCn3nnnc3[C@H]2C2CCCCC2)c1 ZINC000584649894 337380581 /nfs/dbraw/zinc/38/05/81/337380581.db2.gz VZAOUYARPDCHMJ-CQSZACIVSA-N 0 0 303.435 2.872 10 0 DFAERN Brc1ccccc1[C@@H]1N=C(CN2CCCCC2)ON1 ZINC000584651724 337380974 /nfs/dbraw/zinc/38/09/74/337380974.db2.gz YLRBHVUMAXWOFD-CQSZACIVSA-N 0 0 324.222 2.867 10 0 DFAERN C[C@H]1C[C@@H](CNC(=O)c2nc(C3CC3)n3ccccc23)CCO1 ZINC000329180228 534083846 /nfs/dbraw/zinc/08/38/46/534083846.db2.gz OEMPNPUTQLLNSN-STQMWFEESA-N 0 0 313.401 2.757 10 0 DFAERN O=C(C[C@@H]1CCCCNC1=O)N1CCC[C@@H](OCC2CC2)C1 ZINC000329376573 534686157 /nfs/dbraw/zinc/68/61/57/534686157.db2.gz LMOIWGBJRVIPKL-LSDHHAIUSA-N 0 0 308.422 2.551 10 0 DFAERN O=C(C[C@@H]1CCCCNC1=O)N1CCn2c3ccccc3nc21 ZINC000328747855 534689043 /nfs/dbraw/zinc/68/90/43/534689043.db2.gz BFDLQRYPOZPNNH-LBPRGKRZSA-N 0 0 312.373 2.530 10 0 DFAERN O=C(c1coc(C2CCCCC2)n1)N1CCC[C@](F)(CO)C1 ZINC000329228527 534771871 /nfs/dbraw/zinc/77/18/71/534771871.db2.gz IRTGONWUXVDXMA-MRXNPFEDSA-N 0 0 310.369 2.659 10 0 DFAERN O=C(c1cnn2ccncc12)N1CCCC[C@H]1c1nccs1 ZINC000189150418 526893440 /nfs/dbraw/zinc/89/34/40/526893440.db2.gz UYOILLFAMHGZCT-LBPRGKRZSA-N 0 0 313.386 2.553 10 0 DFAERN COc1ccc(N2C=Nc3cc(OC)ccc3S2(=O)=O)cc1 ZINC000008015499 536666255 /nfs/dbraw/zinc/66/62/55/536666255.db2.gz QQBRQTAFUFFADU-UHFFFAOYSA-N 0 0 318.354 2.573 10 0 DFAERN CCC[C@@](C)([NH2+]CC(=O)Nc1cccc(Cl)c1C)C(=O)[O-] ZINC000036808547 600154496 /nfs/dbraw/zinc/15/44/96/600154496.db2.gz ODBDMWKNHMJLKK-OAHLLOKOSA-N 0 0 312.797 2.820 10 0 DFAERN C/C(=C\CN1CC[N@H+](Cc2ccccc2)C(C)(C)C1)C(=O)[O-] ZINC000382556290 601162871 /nfs/dbraw/zinc/16/28/71/601162871.db2.gz KFTKRJGWUVUOSP-OQLLNIDSSA-N 0 0 302.418 2.614 10 0 DFAERN C[C@H]1C[C@H]([NH2+]Cc2ccoc2C(=O)[O-])CN1Cc1ccccc1 ZINC000398061532 605116861 /nfs/dbraw/zinc/11/68/61/605116861.db2.gz WSLGZOHVUQPQFW-BBRMVZONSA-N 0 0 314.385 2.730 10 0 DFAERN CC(=O)c1ccc(NC(=O)c2cc(=O)n(C)c3ccccc23)cc1 ZINC000074715132 185011703 /nfs/dbraw/zinc/01/17/03/185011703.db2.gz QVECBCCXMRVDJC-UHFFFAOYSA-N 0 0 320.348 2.993 10 0 DFAERN CNC(=O)[C@H]1CN(C(=O)c2cccs2)CC12CCCCC2 ZINC000065266302 290617550 /nfs/dbraw/zinc/61/75/50/290617550.db2.gz GBPVGAYBSHOAMN-GFCCVEGCSA-N 0 0 306.431 2.517 10 0 DFAERN COC(=O)c1ccc2c(c1OC)CCN(C(=O)OC(C)(C)C)C2 ZINC000223350735 398347688 /nfs/dbraw/zinc/34/76/88/398347688.db2.gz VTTPPYIUHQRRHT-UHFFFAOYSA-N 0 0 321.373 2.775 10 0 DFAERN COC(=O)c1ccc(Br)c(Br)c1N ZINC000514277820 398356958 /nfs/dbraw/zinc/35/69/58/398356958.db2.gz UTOJYUJLOVKLES-UHFFFAOYSA-N 0 0 308.957 2.580 10 0 DFAERN CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1S(N)(=O)=O ZINC000514280470 398357056 /nfs/dbraw/zinc/35/70/56/398357056.db2.gz IOJNNWOUTFXQGE-UHFFFAOYSA-N 0 0 321.242 2.934 10 0 DFAERN Cc1cc(C(F)(F)F)cc(S(N)(=O)=O)c1C(F)(F)F ZINC000514281101 398357623 /nfs/dbraw/zinc/35/76/23/398357623.db2.gz IDOVNJCSWMAYAO-UHFFFAOYSA-N 0 0 307.215 2.680 10 0 DFAERN Clc1ccc(NC2COC2)c(I)c1 ZINC000232232753 398358176 /nfs/dbraw/zinc/35/81/76/398358176.db2.gz JXMUZLWZTKLIAO-UHFFFAOYSA-N 0 0 309.534 2.755 10 0 DFAERN CC[C@H]1C[C@@H]1NC(=O)c1csc(I)c1 ZINC000227005938 398352164 /nfs/dbraw/zinc/35/21/64/398352164.db2.gz RAQVORIYWCZGLK-XPUUQOCRSA-N 0 0 321.183 2.881 10 0 DFAERN CN(C)NCc1ccc(Br)c(Br)c1 ZINC000229615802 398354840 /nfs/dbraw/zinc/35/48/40/398354840.db2.gz YIJADAPVRMZRGL-UHFFFAOYSA-N 0 0 308.017 2.778 10 0 DFAERN COCC[C@@H]1CCCCN(C(=O)C[C@@H]2CCCCC(=O)N2)C1 ZINC000328672528 231302285 /nfs/dbraw/zinc/30/22/85/231302285.db2.gz OHYDDKMRBISPNO-GJZGRUSLSA-N 0 0 310.438 2.941 10 0 DFAERN CCOC(=O)[C@@H](C#N)c1ncc(Br)cc1Cl ZINC000233969333 398359299 /nfs/dbraw/zinc/35/92/99/398359299.db2.gz PVMUACIEQDNATK-ZETCQYMHSA-N 0 0 303.543 2.668 10 0 DFAERN CCc1ccc2occ(I)c(=O)c2c1 ZINC000238294233 398377510 /nfs/dbraw/zinc/37/75/10/398377510.db2.gz KUZFEYLWSIHNBY-UHFFFAOYSA-N 0 0 300.095 2.960 10 0 DFAERN COc1cc(OC(F)(F)F)ncc1I ZINC000238402732 398377607 /nfs/dbraw/zinc/37/76/07/398377607.db2.gz USYKBCANSBJESZ-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN Cc1cc(I)cc(OC(F)(F)F)n1 ZINC000238545136 398378235 /nfs/dbraw/zinc/37/82/35/398378235.db2.gz FLBNBLOLHXNBBP-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN Nc1nc2ccc(-c3ccc(Cl)c(Cl)c3)nc2c(=O)[nH]1 ZINC000090487968 185298760 /nfs/dbraw/zinc/29/87/60/185298760.db2.gz QFPAGISVWSDFBT-UHFFFAOYSA-N 0 0 307.140 2.874 10 0 DFAERN NC(=O)c1cccc(-c2cncc(NCc3cccnc3)c2)c1 ZINC000090585603 185305071 /nfs/dbraw/zinc/30/50/71/185305071.db2.gz AVQNDKQSGPZEON-UHFFFAOYSA-N 0 0 304.353 2.855 10 0 DFAERN COc1cc(/C(C)=C\I)oc(=O)c1C ZINC000090560529 185303458 /nfs/dbraw/zinc/30/34/58/185303458.db2.gz RXMBYBCUZRESIW-WAYWQWQTSA-N 0 0 306.099 2.753 10 0 DFAERN COc1cc(C2(CO)SCCCS2)cc(OC)c1OC ZINC000090726964 185311401 /nfs/dbraw/zinc/31/14/01/185311401.db2.gz DGKFSOPQRWRZGO-UHFFFAOYSA-N 0 0 316.444 2.728 10 0 DFAERN Nc1nsc([C@H]2CCCN2C(=O)OCc2ccccc2)n1 ZINC000090635837 185307639 /nfs/dbraw/zinc/30/76/39/185307639.db2.gz XHOULUPLSDQXIR-LLVKDONJSA-N 0 0 304.375 2.594 10 0 DFAERN CS(=O)(=O)c1ccc(C2=C(C3CCCCC3)C(=O)OC2)cc1 ZINC000090663225 185308738 /nfs/dbraw/zinc/30/87/38/185308738.db2.gz PHPIKJYNOHJNOJ-UHFFFAOYSA-N 0 0 320.410 2.981 10 0 DFAERN Cc1cc(C(=O)N2CC[C@H]2Cc2ccccc2)c2cnn(C)c2n1 ZINC000329933411 231663909 /nfs/dbraw/zinc/66/39/09/231663909.db2.gz JFDCNKYWOKBNTA-HNNXBMFYSA-N 0 0 320.396 2.734 10 0 DFAERN O=C([O-])CCCC[NH+]1CCN(Cc2ccc(Cl)s2)CC1 ZINC000181578901 199321199 /nfs/dbraw/zinc/32/11/99/199321199.db2.gz LIPMBHXBHQESGL-UHFFFAOYSA-N 0 0 316.854 2.774 10 0 DFAERN O=C(c1cn2ccccc2n1)N1CCC[C@H](c2nccs2)C1 ZINC000067047070 398414683 /nfs/dbraw/zinc/41/46/83/398414683.db2.gz AJJTWDQBOLMPGU-LBPRGKRZSA-N 0 0 312.398 2.811 10 0 DFAERN CN(CC1(O)CCCCCC1)C(=O)c1ncoc1[C@H]1CCCO1 ZINC000330306033 529857425 /nfs/dbraw/zinc/85/74/25/529857425.db2.gz LDKOIGNFBXCNNO-CYBMUJFWSA-N 0 0 322.405 2.683 10 0 DFAERN CSc1nnc(Sc2ncc(Br)cn2)s1 ZINC000067347462 398429564 /nfs/dbraw/zinc/42/95/64/398429564.db2.gz XQHKVICGFDKTOJ-UHFFFAOYSA-N 0 0 321.250 2.964 10 0 DFAERN CN1CCN(C(=O)C[C@H]2CCCCC(=O)N2)Cc2ccccc21 ZINC000328646480 530068475 /nfs/dbraw/zinc/06/84/75/530068475.db2.gz HHOZVKDGDVVANU-OAHLLOKOSA-N 0 0 315.417 2.754 10 0 DFAERN C[C@@H]1CN(C(=O)c2ccc(-c3ccc(N)cc3)o2)C[C@@H](C)O1 ZINC000226301552 201774145 /nfs/dbraw/zinc/77/41/45/201774145.db2.gz OHDUQQHKKHPVHK-VXGBXAGGSA-N 0 0 300.358 2.778 10 0 DFAERN Cn1cncc1CNC(=O)N1CCC[C@@]1(C)Cc1ccccc1 ZINC000292298576 398482906 /nfs/dbraw/zinc/48/29/06/398482906.db2.gz LCXYHGHPMLKIPB-SFHVURJKSA-N 0 0 312.417 2.727 10 0 DFAERN CS[C@H]1CC[C@@H]1Nc1ncccc1I ZINC000306542744 398508413 /nfs/dbraw/zinc/50/84/13/398508413.db2.gz RFMLYFQURYMWQP-IUCAKERBSA-N 0 0 320.199 2.992 10 0 DFAERN COc1ccc(OC)c(C(C)=O)c1I ZINC000306521922 398508580 /nfs/dbraw/zinc/50/85/80/398508580.db2.gz ODEQIGSQVVFMHL-UHFFFAOYSA-N 0 0 306.099 2.511 10 0 DFAERN Ic1ccc(NCc2cnns2)cc1 ZINC000306560241 398508828 /nfs/dbraw/zinc/50/88/28/398508828.db2.gz MCLOKCWXTDMOKU-UHFFFAOYSA-N 0 0 317.155 2.755 10 0 DFAERN O=S(=O)([O-])SCC[NH2+]CCCCCCc1ccccc1 ZINC000031391466 398515840 /nfs/dbraw/zinc/51/58/40/398515840.db2.gz CHDCOQRRIRGECX-UHFFFAOYSA-N 0 0 317.476 2.915 10 0 DFAERN COc1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000032191145 398527423 /nfs/dbraw/zinc/52/74/23/398527423.db2.gz OYIMHHHTFVJGDS-UHFFFAOYSA-N 0 0 306.383 2.986 10 0 DFAERN Nc1cc(Cl)ccc1NC(=O)COCC(F)(F)C(F)F ZINC000034958339 398549928 /nfs/dbraw/zinc/54/99/28/398549928.db2.gz XFCHIEAPZORTLT-UHFFFAOYSA-N 0 0 314.666 2.778 10 0 DFAERN NC(=O)C[S@@](=O)Cc1ccc2sc3ccccc3c2c1 ZINC000034619968 398548737 /nfs/dbraw/zinc/54/87/37/398548737.db2.gz GZLBNDGPKINGHN-HXUWFJFHSA-N 0 0 303.408 2.789 10 0 DFAERN COC(=O)/C=C/c1ccnc(-c2cc(/C=C/C(=O)OC)ccn2)c1 ZINC000035654007 398550887 /nfs/dbraw/zinc/55/08/87/398550887.db2.gz SDNZFZNYAOIXFH-GGWOSOGESA-N 0 0 324.336 2.516 10 0 DFAERN COC(=O)[C@H](CC(C)C)N[C@H](C(C)C)P(=O)(OC)OC ZINC000038440571 398557134 /nfs/dbraw/zinc/55/71/34/398557134.db2.gz LOTNVWZGTABMQS-RYUDHWBXSA-N 0 0 309.343 2.632 10 0 DFAERN Nc1ccc(-c2nccc3[nH]c(=O)c(Br)cc32)cc1 ZINC000038482343 398557206 /nfs/dbraw/zinc/55/72/06/398557206.db2.gz OLKJLVQKLQEIJQ-UHFFFAOYSA-N 0 0 316.158 2.935 10 0 DFAERN CCCCOc1ccccc1-c1ncc(C(=O)OCC)c(=O)[nH]1 ZINC000039243748 398559309 /nfs/dbraw/zinc/55/93/09/398559309.db2.gz QCQYODARJSKOCU-UHFFFAOYSA-N 0 0 316.357 2.793 10 0 DFAERN Ic1ccccc1Oc1nncs1 ZINC000069965546 398591171 /nfs/dbraw/zinc/59/11/71/398591171.db2.gz DFVURWWEIGGORM-UHFFFAOYSA-N 0 0 304.112 2.935 10 0 DFAERN COc1ccc(OC)c(Nc2ncc(Br)cn2)c1 ZINC000071666530 191001202 /nfs/dbraw/zinc/00/12/02/191001202.db2.gz UCJGKNUQFHIOIW-UHFFFAOYSA-N 0 0 310.151 3.000 10 0 DFAERN Cc1cccc([C@@H](O)CN2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000070459578 398595115 /nfs/dbraw/zinc/59/51/15/398595115.db2.gz KEZPLGAIWKUPGL-INIZCTEOSA-N 0 0 320.433 2.581 10 0 DFAERN Nc1ccc(Br)cc1C(=O)Nc1ccccc1O ZINC000071697742 191008107 /nfs/dbraw/zinc/00/81/07/191008107.db2.gz IHVMHFIBVZWLLU-UHFFFAOYSA-N 0 0 307.147 2.989 10 0 DFAERN Ic1nnc(Cc2ccsc2)s1 ZINC000071052265 398610031 /nfs/dbraw/zinc/61/00/31/398610031.db2.gz WNDPWYLKNLBYCK-UHFFFAOYSA-N 0 0 308.169 2.795 10 0 DFAERN CCOC(=O)Cn1cc(C)c(=O)c2cc(C(F)(F)F)ccc21 ZINC000072236982 191080782 /nfs/dbraw/zinc/08/07/82/191080782.db2.gz YOHVONCANGJPDS-UHFFFAOYSA-N 0 0 313.275 2.892 10 0 DFAERN COC(=O)Cn1ccc(=O)c2cc(Cl)c(C(F)(F)F)cc21 ZINC000072237311 191080814 /nfs/dbraw/zinc/08/08/14/191080814.db2.gz LJEPWFPTXNMOMR-UHFFFAOYSA-N 0 0 319.666 2.847 10 0 DFAERN Cc1cc(C)n(CCNS(=O)(=O)c2ccc(C(C)C)cc2)n1 ZINC000044159202 398636702 /nfs/dbraw/zinc/63/67/02/398636702.db2.gz PMLRTJSRDULQJU-UHFFFAOYSA-N 0 0 321.446 2.602 10 0 DFAERN CCCCNC(=O)[C@@H](C)n1nc(-c2ccc(F)cc2)ccc1=O ZINC000044392060 398642421 /nfs/dbraw/zinc/64/24/21/398642421.db2.gz WUIBSDKKODOIOH-GFCCVEGCSA-N 0 0 317.364 2.527 10 0 DFAERN CC[C@@H](C)NC(=O)[C@H](C)n1nc(-c2ccc(C)cc2)ccc1=O ZINC000044390980 398642458 /nfs/dbraw/zinc/64/24/58/398642458.db2.gz PNRRFXHLNSEASR-KGLIPLIRSA-N 0 0 313.401 2.694 10 0 DFAERN O=C(CC1CCCC1)N[C@@H]1CCCC[C@@H]1N1C(=O)CSC1=O ZINC000044449451 398644147 /nfs/dbraw/zinc/64/41/47/398644147.db2.gz GCEJRNHLBLCOHK-OLZOCXBDSA-N 0 0 324.446 2.690 10 0 DFAERN C[C@@H](NC(=O)Nc1ccc2cc[nH]c2c1)c1nnc2n1CCCC2 ZINC000194240783 186271767 /nfs/dbraw/zinc/27/17/67/186271767.db2.gz DHQWBOIUERCMQC-LLVKDONJSA-N 0 0 324.388 2.978 10 0 DFAERN O=C(Nc1ccc2cc[nH]c2c1)N1CCC[C@H](n2cncn2)C1 ZINC000194255334 186273374 /nfs/dbraw/zinc/27/33/74/186273374.db2.gz CVNIDWMWAJVCGH-AWEZNQCLSA-N 0 0 310.361 2.628 10 0 DFAERN Brc1cc(I)c2cc[nH]c2n1 ZINC000044713355 398652610 /nfs/dbraw/zinc/65/26/10/398652610.db2.gz AQWBBVKZYHPPET-UHFFFAOYSA-N 0 0 322.931 2.930 10 0 DFAERN O=C1Nc2cccc(Br)c2[C@]1(O)c1ccccc1 ZINC000044713076 398653035 /nfs/dbraw/zinc/65/30/35/398653035.db2.gz VLYWSOILLYMIQM-CQSZACIVSA-N 0 0 304.143 2.637 10 0 DFAERN Cc1csc(-c2ccc(CNC(=O)[C@@H]3CCOC3)cc2)n1 ZINC000097938050 398668856 /nfs/dbraw/zinc/66/88/56/398668856.db2.gz GATDOLPFBACFHA-CQSZACIVSA-N 0 0 302.399 2.771 10 0 DFAERN Nc1cccc(Cc2nn(-c3ccc(F)c(F)c3)ccc2=O)c1 ZINC000098184380 398671683 /nfs/dbraw/zinc/67/16/83/398671683.db2.gz JMZNZJCJINDINY-UHFFFAOYSA-N 0 0 313.307 2.684 10 0 DFAERN COCCc1nccc(-c2cn(-c3ccc(F)cc3)nc2C)n1 ZINC000072462054 191173393 /nfs/dbraw/zinc/17/33/93/191173393.db2.gz FFQZSPMYFQMMIU-UHFFFAOYSA-N 0 0 312.348 2.966 10 0 DFAERN Cc1nc2n(n1)CC(C(=O)Nc1ccc(Cl)cc1)=C(C)N2 ZINC000072466288 191173757 /nfs/dbraw/zinc/17/37/57/191173757.db2.gz DANCZJCEBFQKCG-UHFFFAOYSA-N 0 0 303.753 2.578 10 0 DFAERN O=C(CSc1ccccn1)N1CCn2c3ccccc3nc21 ZINC000072466223 191173889 /nfs/dbraw/zinc/17/38/89/191173889.db2.gz SPBODIKQPGKVKN-UHFFFAOYSA-N 0 0 310.382 2.570 10 0 DFAERN COc1ccc(-c2nc3ncc4c(n3n2)CC(C)(C)CC4=O)cc1 ZINC000072466851 191174107 /nfs/dbraw/zinc/17/41/07/191174107.db2.gz NUCSHYWUFZDASZ-UHFFFAOYSA-N 0 0 322.368 2.955 10 0 DFAERN Cc1[nH]nc2ncc3c(c12)C(=O)N(c1ccc(Cl)cc1)C3=O ZINC000072469276 191176044 /nfs/dbraw/zinc/17/60/44/191176044.db2.gz RTARQEIVSJIKKD-UHFFFAOYSA-N 0 0 312.716 2.720 10 0 DFAERN COC(=O)c1cnn2c1nc(C)c(Cc1ccccc1F)c2C ZINC000000260718 180740665 /nfs/dbraw/zinc/74/06/65/180740665.db2.gz FUYQVDPSYSHEGN-UHFFFAOYSA-N 0 0 313.332 2.863 10 0 DFAERN O=C([C@@H]1CCc2n[nH]nc2C1)N1CCC[C@H]1/C=C\c1ccccc1 ZINC000427845193 398701982 /nfs/dbraw/zinc/70/19/82/398701982.db2.gz WQCLTWZOGAGVOP-GPPWAPFKSA-N 0 0 322.412 2.614 10 0 DFAERN CCNC(=O)NC(=O)[C@@H](C)Oc1cc(Cl)ccc1Cl ZINC000003522057 181029821 /nfs/dbraw/zinc/02/98/21/181029821.db2.gz RDLUFRACBOBPIW-SSDOTTSWSA-N 0 0 305.161 2.606 10 0 DFAERN Cn1nnc2ccc([C@H](c3ccc(Cl)cc3)n3cncn3)cc21 ZINC000003791538 181045872 /nfs/dbraw/zinc/04/58/72/181045872.db2.gz XLMPPFTZALNBFS-INIZCTEOSA-N 0 0 324.775 2.851 10 0 in-man DFAERN CCOC(=O)c1c2c(sc1NC(=O)CC)CN(CC)CC2 ZINC000004223414 181086402 /nfs/dbraw/zinc/08/64/02/181086402.db2.gz LOKUJLSZZYBVIS-UHFFFAOYSA-N 0 0 310.419 2.651 10 0 DFAERN COc1ccc(NC[C@@H](O)COc2ccc(OC)cc2)cc1 ZINC000004331439 181098798 /nfs/dbraw/zinc/09/87/98/181098798.db2.gz NJVDBXADJFYVEG-CQSZACIVSA-N 0 0 303.358 2.556 10 0 DFAERN O=c1[nH]nc2cc(-c3ccccc3)nc(-c3ccccc3F)n21 ZINC000073685896 191342145 /nfs/dbraw/zinc/34/21/45/191342145.db2.gz ZMINOJNPEUBEJM-UHFFFAOYSA-N 0 0 306.300 2.891 10 0 DFAERN CC(C)NC(=O)N1CCC([C@@H]2c3ccccc3NC2=O)CC1 ZINC000074902191 191382467 /nfs/dbraw/zinc/38/24/67/191382467.db2.gz RHHOGJGXVMXSQZ-OAHLLOKOSA-N 0 0 301.390 2.552 10 0 DFAERN CS(=O)(=O)c1ccc(-c2coc(-c3ccc(F)cc3)n2)cn1 ZINC000115005446 398748822 /nfs/dbraw/zinc/74/88/22/398748822.db2.gz MREPYBAZMIGRMR-UHFFFAOYSA-N 0 0 318.329 2.946 10 0 DFAERN COc1ccc(NC(=O)c2ccc(OC(C)=O)cc2)cc1O ZINC000005378866 181236508 /nfs/dbraw/zinc/23/65/08/181236508.db2.gz DZZRTTIKKSFXRZ-UHFFFAOYSA-N 0 0 301.298 2.578 10 0 DFAERN Cc1c(Br)cnc(N)c1NCC1CCOCC1 ZINC000116530402 398761254 /nfs/dbraw/zinc/76/12/54/398761254.db2.gz AIOLJGHZTNSWIL-UHFFFAOYSA-N 0 0 300.200 2.573 10 0 DFAERN O=C(/C=C/c1cccc(F)c1)NC[C@@H]1COc2ccccc2O1 ZINC000005631636 181265957 /nfs/dbraw/zinc/26/59/57/181265957.db2.gz WSXXBOOSXGJGCE-XVJNWHFHSA-N 0 0 313.328 2.795 10 0 DFAERN Nc1nc2n(n1)CCC[C@H]2c1ccc(F)c(C(F)(F)F)c1 ZINC000118512642 398771032 /nfs/dbraw/zinc/77/10/32/398771032.db2.gz ZZEPCHQFLMSNJT-QMMMGPOBSA-N 0 0 300.259 2.944 10 0 DFAERN Cn1nc(Nc2cc(Cl)cn3ccnc23)cc1C(C)(C)O ZINC000118868053 398773216 /nfs/dbraw/zinc/77/32/16/398773216.db2.gz QTZFFZDPZAXIDY-UHFFFAOYSA-N 0 0 305.769 2.692 10 0 DFAERN CN(CC(=O)N1CCCc2c(N)cccc21)Cc1ccccc1 ZINC000237044019 202132972 /nfs/dbraw/zinc/13/29/72/202132972.db2.gz MHCOARKXWMKVKL-UHFFFAOYSA-N 0 0 309.413 2.680 10 0 DFAERN C[C@H](c1ccsc1)n1ncc(I)c1N ZINC000050345106 398807894 /nfs/dbraw/zinc/80/78/94/398807894.db2.gz AMHMNHFJTBUMNR-ZCFIWIBFSA-N 0 0 319.171 2.741 10 0 DFAERN Cn1ccnc1Oc1cccc(I)c1 ZINC000050605509 398811244 /nfs/dbraw/zinc/81/12/44/398811244.db2.gz FTPANZQXJZEJPN-UHFFFAOYSA-N 0 0 300.099 2.817 10 0 DFAERN C[C@@H]1C[C@@H](C)CCN1c1ncc(I)cn1 ZINC000128010572 398824765 /nfs/dbraw/zinc/82/47/65/398824765.db2.gz NDJFSFPJXTZFNE-DTWKUNHWSA-N 0 0 317.174 2.706 10 0 DFAERN CCC[C@@H]1CCN(c2ncc(I)cn2)C1 ZINC000128029967 398825259 /nfs/dbraw/zinc/82/52/59/398825259.db2.gz JVTIEENPFFKVBD-SECBINFHSA-N 0 0 317.174 2.708 10 0 DFAERN CCc1nsc(Sc2ncc(Br)cn2)n1 ZINC000130286531 398843927 /nfs/dbraw/zinc/84/39/27/398843927.db2.gz WVAOGVFJIBBEPR-UHFFFAOYSA-N 0 0 303.210 2.804 10 0 DFAERN COC1(c2ncc(I)c(Cl)n2)CCC1 ZINC000131567461 398852046 /nfs/dbraw/zinc/85/20/46/398852046.db2.gz WKOZBVZWVNECHS-UHFFFAOYSA-N 0 0 324.549 2.760 10 0 DFAERN Cc1cnc(Cl)cc1-n1cc(I)cn1 ZINC000133734098 398862602 /nfs/dbraw/zinc/86/26/02/398862602.db2.gz XVJAGLJDBDNZNH-UHFFFAOYSA-N 0 0 319.533 2.834 10 0 DFAERN C[C@H](c1cnn(C)c1)N(C)C(=O)NCc1nc(C2CC2)cs1 ZINC000180830661 199215109 /nfs/dbraw/zinc/21/51/09/199215109.db2.gz GVCVFBPZAMANKL-SNVBAGLBSA-N 0 0 319.434 2.657 10 0 DFAERN Cc1cccc(C)c1-c1ccc2ncn(C(=O)CCO)c(=O)c2c1 ZINC000139709324 398885124 /nfs/dbraw/zinc/88/51/24/398885124.db2.gz IYSVZYAWTULUCN-UHFFFAOYSA-N 0 0 322.364 2.703 10 0 DFAERN CCOC(=O)c1cnc2ccc(N3CCOCC3)cc2c1Cl ZINC000140278419 398889046 /nfs/dbraw/zinc/88/90/46/398889046.db2.gz UKRIZFWYKNVOSS-UHFFFAOYSA-N 0 0 320.776 2.902 10 0 DFAERN C[C@@H](C1CCCC1)n1ncc(I)c1N ZINC000054081631 398889893 /nfs/dbraw/zinc/88/98/93/398889893.db2.gz ITSZBGPGMMJZBU-ZETCQYMHSA-N 0 0 305.163 2.821 10 0 DFAERN CC(C)(C)OC(=O)Nc1nn2cccnc2c1Br ZINC000141084206 398893038 /nfs/dbraw/zinc/89/30/38/398893038.db2.gz QFVVVBYKAQBSSG-UHFFFAOYSA-N 0 0 313.155 2.839 10 0 DFAERN O=C(Nc1ccccc1)c1cn2cc(C3OCCO3)ccc2n1 ZINC000141124548 398893437 /nfs/dbraw/zinc/89/34/37/398893437.db2.gz NGFSMKRZVOBJFQ-UHFFFAOYSA-N 0 0 309.325 2.632 10 0 DFAERN COC(=O)CSc1nc2ncc(C(F)(F)F)cc2s1 ZINC000089229682 192745622 /nfs/dbraw/zinc/74/56/22/192745622.db2.gz UELLKGKOGKLESX-UHFFFAOYSA-N 0 0 308.306 2.975 10 0 DFAERN CCO[C@@H]1C[C@H]1C(=O)Nc1cc(Br)cc(C)c1N ZINC000186519021 199968111 /nfs/dbraw/zinc/96/81/11/199968111.db2.gz OJJHOPJJOBNVJS-MWLCHTKSSA-N 0 0 313.195 2.703 10 0 DFAERN CCOC(=O)Cc1ccc(I)cc1F ZINC000142399286 398898967 /nfs/dbraw/zinc/89/89/67/398898967.db2.gz ZINVXYJYHMFSCJ-UHFFFAOYSA-N 0 0 308.090 2.536 10 0 DFAERN CCOC(=O)C1CC[NH+](Cc2ccc3cc(O)ccc3n2)CC1 ZINC000146071879 398908919 /nfs/dbraw/zinc/90/89/19/398908919.db2.gz NDNNTCUUXKHTAC-UHFFFAOYSA-N 0 0 314.385 2.716 10 0 DFAERN COC(=O)[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000147636529 398913229 /nfs/dbraw/zinc/91/32/29/398913229.db2.gz MDKXYOBXGMDVNT-MRVPVSSYSA-N 0 0 302.170 2.931 10 0 DFAERN N#Cc1ccc2[nH]c([C@H]3CCN(c4nccnc4Cl)C3)nc2c1 ZINC000148168419 398914577 /nfs/dbraw/zinc/91/45/77/398914577.db2.gz HPNXUKWGTVCTAO-NSHDSACASA-N 0 0 324.775 2.872 10 0 DFAERN CS(=O)(=O)c1ccc(C2=C(c3ccccc3)COC2=O)cc1 ZINC000148849087 398916509 /nfs/dbraw/zinc/91/65/09/398916509.db2.gz ODTIIAUSLBGRGV-UHFFFAOYSA-N 0 0 314.362 2.558 10 0 DFAERN CCN([C@@H](C)c1cncc(Br)c1)S(=O)(=O)CC ZINC000150136192 398920196 /nfs/dbraw/zinc/92/01/96/398920196.db2.gz KZDGWFIZTGSKBB-VIFPVBQESA-N 0 0 321.240 2.577 10 0 DFAERN COc1cc(/C=C/C(=O)n2nc(C)cc2C)cc(OC)c1OC ZINC000005960759 181301599 /nfs/dbraw/zinc/30/15/99/181301599.db2.gz UFCCKVKQWYINBH-VOTSOKGWSA-N 0 0 316.357 2.879 10 0 DFAERN CC1CCC(n2ncc(I)cc2=O)CC1 ZINC000158584695 398958102 /nfs/dbraw/zinc/95/81/02/398958102.db2.gz NTRAIRDOSLIBSO-UHFFFAOYSA-N 0 0 318.158 2.599 10 0 DFAERN Fc1cccc(-c2nc(I)no2)c1F ZINC000158611533 398958256 /nfs/dbraw/zinc/95/82/56/398958256.db2.gz SCLVGPYEQKRGEM-UHFFFAOYSA-N 0 0 308.025 2.619 10 0 DFAERN NN[C@H](c1ccc(I)cc1)C1CCC1 ZINC000161884872 398978849 /nfs/dbraw/zinc/97/88/49/398978849.db2.gz DTJHDQVEXUFVPI-NSHDSACASA-N 0 0 302.159 2.596 10 0 DFAERN C[C@H]1CCc2nc(NC(=O)NC[C@@H]3CCCOC3)sc2C1 ZINC000056565451 398980352 /nfs/dbraw/zinc/98/03/52/398980352.db2.gz CXRAZAZWWZGASW-QWRGUYRKSA-N 0 0 309.435 2.816 10 0 DFAERN CCN(CC)C(=S)NC(=O)COc1ccc(Cl)cc1C ZINC000006416130 181339344 /nfs/dbraw/zinc/33/93/44/181339344.db2.gz YRCHRRQQBIVPKH-UHFFFAOYSA-N 0 0 314.838 2.770 10 0 DFAERN O=C([O-])[C@H](c1ccccc1)[NH+]1CCC(O)(c2ccccc2)CC1 ZINC000167372569 398995146 /nfs/dbraw/zinc/99/51/46/398995146.db2.gz GTKDBOZODTZEDK-KRWDZBQOSA-N 0 0 311.381 2.796 10 0 DFAERN Cc1cc(I)c(Br)cc1N ZINC000169562422 398997155 /nfs/dbraw/zinc/99/71/55/398997155.db2.gz RVOPFZVEVULAEL-UHFFFAOYSA-N 0 0 311.948 2.944 10 0 DFAERN O=c1/c(=C/[C@@H]2CC=CCC2)sc2nc(-c3ccccc3)nn12 ZINC000006535702 181351296 /nfs/dbraw/zinc/35/12/96/181351296.db2.gz SMJMOBVLDVUZKR-POKNLVKOSA-N 0 0 309.394 2.674 10 0 DFAERN CCN(Cc1nccn1Cc1ccc(F)c(F)c1)C(=O)C1CC1 ZINC000006690791 181371044 /nfs/dbraw/zinc/37/10/44/181371044.db2.gz FGDMBFKKAXXHDU-UHFFFAOYSA-N 0 0 319.355 2.968 10 0 DFAERN CC(C)Oc1ccccc1CN1c2ccccc2C(=O)NCC1=O ZINC000006762755 181384709 /nfs/dbraw/zinc/38/47/09/181384709.db2.gz RKJXVVPGJWWWIK-UHFFFAOYSA-N 0 0 324.380 2.750 10 0 DFAERN CC(C)N(C(C)C)S(=O)(=O)c1cncc(Br)c1 ZINC000211566312 201440892 /nfs/dbraw/zinc/44/08/92/201440892.db2.gz FVCRDCQMEBRFOH-UHFFFAOYSA-N 0 0 321.240 2.652 10 0 DFAERN CN(C)c1cccc(C(=O)NC[C@@](C)(O)Cc2ccsc2)c1 ZINC000618257512 399053822 /nfs/dbraw/zinc/05/38/22/399053822.db2.gz YTSACLOEJXTKQE-KRWDZBQOSA-N 0 0 318.442 2.538 10 0 DFAERN Cc1ccccc1OCC(=O)NC[C@@](C)(O)Cc1ccsc1 ZINC000618257494 399054076 /nfs/dbraw/zinc/05/40/76/399054076.db2.gz XTTSFTOIXHITKG-KRWDZBQOSA-N 0 0 319.426 2.545 10 0 DFAERN COC(=O)/C=C1\CCN(C(=O)OCc2ccccc2)[C@@H](C)C1 ZINC000215926123 201473702 /nfs/dbraw/zinc/47/37/02/201473702.db2.gz SHRIRNMZBUURSF-JMRXEAOASA-N 0 0 303.358 2.907 10 0 DFAERN COc1cnc(C=Cc2ccc(N(C)C(C)C)nc2)[nH]c1=O ZINC000606442474 399072545 /nfs/dbraw/zinc/07/25/45/399072545.db2.gz XXCCMILLSVGLNY-ALCCZGGFSA-N 0 0 300.362 2.601 10 0 DFAERN COC(=O)Nc1nc2cc([S@@](=O)c3cccs3)ccc2[nH]1 ZINC000255994339 202917874 /nfs/dbraw/zinc/91/78/74/202917874.db2.gz PHTUVTVAYPXKCI-OAQYLSRUSA-N 0 0 321.383 2.969 10 0 DFAERN CCOC(=O)C(C(=O)OCC)[C@@H]1SCCc2ccccc21 ZINC000256007875 202919719 /nfs/dbraw/zinc/91/97/19/202919719.db2.gz VWIFYAOJOPLTGL-CQSZACIVSA-N 0 0 308.399 2.759 10 0 DFAERN COC(=O)c1cc2cc(I)ccc2[nH]1 ZINC000059730972 399111659 /nfs/dbraw/zinc/11/16/59/399111659.db2.gz XIUIDGGCFASYDP-UHFFFAOYSA-N 0 0 301.083 2.559 10 0 DFAERN CCOC(=O)c1cc(-c2ccccn2)n(-c2ccc(C)nc2)n1 ZINC000059756518 399113830 /nfs/dbraw/zinc/11/38/30/399113830.db2.gz OIOWHIKPLUNZJM-UHFFFAOYSA-N 0 0 308.341 2.814 10 0 DFAERN CN(Cc1ccncc1)C(=O)c1ccc(Br)cc1N ZINC000094042583 193340764 /nfs/dbraw/zinc/34/07/64/193340764.db2.gz XCJBFKXSGDLYEI-UHFFFAOYSA-N 0 0 320.190 2.699 10 0 DFAERN C[C@H](NC(=O)c1ccc(Br)cc1N)c1cccnc1 ZINC000094042515 193341015 /nfs/dbraw/zinc/34/10/15/193341015.db2.gz MEXJUGDICXHQLR-VIFPVBQESA-N 0 0 320.190 2.917 10 0 DFAERN Cc1ccc(CNC(=O)c2ccc(Br)cc2N)cn1 ZINC000094045977 193341610 /nfs/dbraw/zinc/34/16/10/193341610.db2.gz CYUWQFWNUBEUOF-UHFFFAOYSA-N 0 0 320.190 2.665 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](OCC(=O)c2ccco2)C1 ZINC000095084591 193418830 /nfs/dbraw/zinc/41/88/30/193418830.db2.gz DEILCIILRSZDEV-GFCCVEGCSA-N 0 0 309.362 2.878 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1COc1cc(Cl)ncn1 ZINC000095085867 193419472 /nfs/dbraw/zinc/41/94/72/193419472.db2.gz AIKGOGUNFSRNFR-SNVBAGLBSA-N 0 0 313.785 2.908 10 0 DFAERN Cc1cc(C)nc(OC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)n1 ZINC000095089857 193421198 /nfs/dbraw/zinc/42/11/98/193421198.db2.gz LKIOAXZWQBXZGV-CYBMUJFWSA-N 0 0 307.394 2.729 10 0 DFAERN C[C@@H](O[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1cnccn1 ZINC000095089282 193421311 /nfs/dbraw/zinc/42/13/11/193421311.db2.gz APBQHJDXRUTPFQ-CHWSQXEVSA-N 0 0 307.394 2.954 10 0 DFAERN COc1cnc2c(cc(C)n2S(=O)(=O)c2ccc(C)cc2)c1 ZINC000095937029 193450868 /nfs/dbraw/zinc/45/08/68/193450868.db2.gz KZZWLIHKSKMHOQ-UHFFFAOYSA-N 0 0 316.382 2.899 10 0 DFAERN Cc1cc(C(=O)/N=c2/sc3cccc(Cl)c3n2C)no1 ZINC000009205153 181607648 /nfs/dbraw/zinc/60/76/48/181607648.db2.gz QRGGZQBPAGMAKT-FYWRMAATSA-N 0 0 307.762 2.931 10 0 DFAERN CCOc1ccccc1NC(=O)Cc1csc(NC(C)=O)n1 ZINC000009814695 181641427 /nfs/dbraw/zinc/64/14/27/181641427.db2.gz WJKGQPBNIXEWBK-UHFFFAOYSA-N 0 0 319.386 2.681 10 0 DFAERN Cc1ccc(N2C[C@H](C(=O)Nc3ccccn3)CC2=O)c(C)c1 ZINC000010342521 181668015 /nfs/dbraw/zinc/66/80/15/181668015.db2.gz ZRMMEPTYHUQANI-CQSZACIVSA-N 0 0 309.369 2.690 10 0 DFAERN Cc1ccc(NC(=O)C2CCN(C(=O)C3CC3)CC2)cc1C ZINC000016031886 182030584 /nfs/dbraw/zinc/03/05/84/182030584.db2.gz LCVXUJSXKPYQIM-UHFFFAOYSA-N 0 0 300.402 2.891 10 0 DFAERN C[C@@H](NS(=O)(=O)c1ccc(Cl)s1)c1ccncc1 ZINC000016086468 182031547 /nfs/dbraw/zinc/03/15/47/182031547.db2.gz MAFDMZOLKCUIIH-MRVPVSSYSA-N 0 0 302.808 2.836 10 0 DFAERN CC[C@H](C(=O)Nc1cccc(C)c1)N1c2ccccc2C(=O)C1=O ZINC000016896111 182062184 /nfs/dbraw/zinc/06/21/84/182062184.db2.gz FCRRKYIMQMTLCS-OAHLLOKOSA-N 0 0 322.364 2.942 10 0 DFAERN Cc1ccc(C)c(N[C@@H]2CC(=O)N(c3cccc(O)c3)C2=O)c1 ZINC000016901464 182062969 /nfs/dbraw/zinc/06/29/69/182062969.db2.gz ASTUMEWNKBTMAL-MRXNPFEDSA-N 0 0 310.353 2.753 10 0 DFAERN Cc1cc(O)ccc1N1C(=O)C[C@@H](Nc2ccc(F)cc2)C1=O ZINC000016901774 182063715 /nfs/dbraw/zinc/06/37/15/182063715.db2.gz WPXYTFAQMMHPOJ-CQSZACIVSA-N 0 0 314.316 2.584 10 0 DFAERN Cc1ccc(NC(=O)[C@@H](C)Sc2nccc(=O)[nH]2)c(C)c1 ZINC000017946360 182088441 /nfs/dbraw/zinc/08/84/41/182088441.db2.gz KDKVZASOSVJZFY-LLVKDONJSA-N 0 0 303.387 2.506 10 0 DFAERN COCCSc1nc(=O)c2c3c(sc2[nH]1)C[C@@H](C)CC3 ZINC000018341514 182101818 /nfs/dbraw/zinc/10/18/18/182101818.db2.gz LFWSMHUFFKBVPJ-QMMMGPOBSA-N 0 0 310.444 2.848 10 0 DFAERN COc1cccc(OCC(=O)Nc2ccc(Cl)cc2N)c1 ZINC000019231101 182109512 /nfs/dbraw/zinc/10/95/12/182109512.db2.gz SYSJKEDFFFBKJT-UHFFFAOYSA-N 0 0 306.749 2.948 10 0 DFAERN COc1ccc(OCC(=O)Nc2ccc(N)cc2Cl)cc1 ZINC000019231362 182109543 /nfs/dbraw/zinc/10/95/43/182109543.db2.gz RHHURQLUINCAGV-UHFFFAOYSA-N 0 0 306.749 2.948 10 0 DFAERN CCc1ccc(S(=O)(=O)Nc2ccc(CCO)cc2)cc1 ZINC000019781519 182147728 /nfs/dbraw/zinc/14/77/28/182147728.db2.gz ZREWGZPURDBGJQ-UHFFFAOYSA-N 0 0 305.399 2.585 10 0 DFAERN C[C@@H](Nc1ccc(S(N)(=O)=O)cc1)c1cc(F)ccc1F ZINC000019979088 182173129 /nfs/dbraw/zinc/17/31/29/182173129.db2.gz AQRAOXFMRNGKRE-SECBINFHSA-N 0 0 312.341 2.785 10 0 DFAERN CCCCN(C)C(=O)Cn1c(C)nc2sc(C)c(C)c2c1=O ZINC000019989704 182174276 /nfs/dbraw/zinc/17/42/76/182174276.db2.gz BEDHXRGJZBFPBM-UHFFFAOYSA-N 0 0 321.446 2.642 10 0 DFAERN Nc1cc(NC(=O)CCSc2ncccn2)ccc1Cl ZINC000019987394 182174597 /nfs/dbraw/zinc/17/45/97/182174597.db2.gz NPEARWCNBJCMPK-UHFFFAOYSA-N 0 0 308.794 2.833 10 0 DFAERN COC(=O)c1ccc(CN2c3ccccc3O[C@@H](C)C2=O)cc1 ZINC000019991600 182174932 /nfs/dbraw/zinc/17/49/32/182174932.db2.gz KUDYFXWZZCGSSH-LBPRGKRZSA-N 0 0 311.337 2.787 10 0 DFAERN Cc1cc(Br)cc(C)c1NC(=O)[C@@H]1CSCN1 ZINC000020032962 182182201 /nfs/dbraw/zinc/18/22/01/182182201.db2.gz DYZHOLZBNGSNDT-JTQLQIEISA-N 0 0 315.236 2.667 10 0 DFAERN O=S1(=O)CC[C@H](Nc2ccc(Cl)cc2C(F)(F)F)C1 ZINC000020007309 182176960 /nfs/dbraw/zinc/17/69/60/182176960.db2.gz KMOHAMRMXZNLSN-QMMMGPOBSA-N 0 0 313.728 2.958 10 0 DFAERN CCNC(=O)NC(=O)[C@H](C)Nc1ccc(Cl)c(Cl)c1 ZINC000020307582 182205099 /nfs/dbraw/zinc/20/50/99/182205099.db2.gz RSORWRJPXXIPOI-ZETCQYMHSA-N 0 0 304.177 2.640 10 0 DFAERN CCCCC(=O)Nc1sc2c(c1C(=O)[O-])CC[N@@H+](CC)C2 ZINC000020335500 182209064 /nfs/dbraw/zinc/20/90/64/182209064.db2.gz UTDKFBOWQGLGPQ-UHFFFAOYSA-N 0 0 310.419 2.953 10 0 DFAERN COc1cc(N)ccc1NC(=O)COc1ccc(Cl)cc1 ZINC000020343788 182209667 /nfs/dbraw/zinc/20/96/67/182209667.db2.gz UVGPKIUDSWNQPT-UHFFFAOYSA-N 0 0 306.749 2.948 10 0 DFAERN CNC(=O)NC(=O)[C@@H](C)Nc1cc(C(F)(F)F)ccc1Cl ZINC000020358858 182211109 /nfs/dbraw/zinc/21/11/09/182211109.db2.gz CWXCTGHKGZSSBI-ZCFIWIBFSA-N 0 0 323.702 2.615 10 0 DFAERN O=C(Nc1ccc(NCCCO)nc1)c1ccccc1Cl ZINC000020381055 182213018 /nfs/dbraw/zinc/21/30/18/182213018.db2.gz JXOJIAMKJMBENK-UHFFFAOYSA-N 0 0 305.765 2.782 10 0 DFAERN CCCNC(=O)[C@H](C)Nc1ccc(F)cc1Br ZINC000020430777 182216522 /nfs/dbraw/zinc/21/65/22/182216522.db2.gz ZNJZIIYSPYOXMQ-QMMMGPOBSA-N 0 0 303.175 2.915 10 0 DFAERN O=C(Nc1ccc(F)cc1Br)c1ccc(=O)[nH]c1 ZINC000020433294 182217106 /nfs/dbraw/zinc/21/71/06/182217106.db2.gz RRHAVUYSQSMALV-UHFFFAOYSA-N 0 0 311.110 2.529 10 0 DFAERN C[C@H]1CCCC[C@H]1OCC(=O)Nc1ccc(C(N)=S)cc1 ZINC000020555487 182231779 /nfs/dbraw/zinc/23/17/79/182231779.db2.gz IHVQYEYYMVMSAG-SMDDNHRTSA-N 0 0 306.431 2.855 10 0 DFAERN C[C@H](C(=O)Nc1nc2ccc(N)cc2s1)N1CCCCC1 ZINC000020561114 182232117 /nfs/dbraw/zinc/23/21/17/182232117.db2.gz HOFARKWNVQGOBI-SNVBAGLBSA-N 0 0 304.419 2.691 10 0 DFAERN CC(C)(C)NC(=O)[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1 ZINC000020613522 182238856 /nfs/dbraw/zinc/23/88/56/182238856.db2.gz JDNYUAUHQXUHRH-VIFPVBQESA-N 0 0 312.772 2.747 10 0 DFAERN Cc1c(CN2CCO[C@H](Cc3ccccc3Cl)C2)cnn1C ZINC000020775540 182246775 /nfs/dbraw/zinc/24/67/75/182246775.db2.gz PJNHPRGYBOONRC-MRXNPFEDSA-N 0 0 319.836 2.825 10 0 DFAERN COC[C@@H](C)NC(=S)Nc1cc(C)c(Cl)cc1OC ZINC000020835306 182248641 /nfs/dbraw/zinc/24/86/41/182248641.db2.gz YFXDXXNQMPHHEZ-SECBINFHSA-N 0 0 302.827 2.978 10 0 DFAERN OCC(CO)Cc1cc(C(F)(F)F)ccc1Br ZINC000097758110 193754783 /nfs/dbraw/zinc/75/47/83/193754783.db2.gz GZNGPZAGLPFCAE-UHFFFAOYSA-N 0 0 313.113 2.611 10 0 DFAERN Nc1cc(NC(=O)CSc2nncs2)ccc1Cl ZINC000021012230 182260011 /nfs/dbraw/zinc/26/00/11/182260011.db2.gz RAVZGIFEEPKRFE-UHFFFAOYSA-N 0 0 300.796 2.505 10 0 DFAERN COc1ccc(C(=O)Nc2ncccn2)cc1Br ZINC000021211379 182269038 /nfs/dbraw/zinc/26/90/38/182269038.db2.gz QTXJDDBXFNSKBU-UHFFFAOYSA-N 0 0 308.135 2.500 10 0 DFAERN Cc1nn(-c2cc(N)c(Cl)cc2Cl)c(=O)n1C(F)F ZINC000022013092 182303712 /nfs/dbraw/zinc/30/37/12/182303712.db2.gz FSLSBGAOONZXNQ-UHFFFAOYSA-N 0 0 309.103 2.627 10 0 DFAERN O=S(=O)(Nc1c(F)cccc1F)c1cccnc1Cl ZINC000022756851 182333436 /nfs/dbraw/zinc/33/34/36/182333436.db2.gz HZCVBQJFRVJKQT-UHFFFAOYSA-N 0 0 304.705 2.814 10 0 DFAERN COc1ccc([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2CO)cc1 ZINC000098089125 193784107 /nfs/dbraw/zinc/78/41/07/193784107.db2.gz JGBZZPRNSPAPFF-UKRRQHHQSA-N 0 0 307.390 2.638 10 0 DFAERN Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1ncccn1 ZINC000027977114 182501427 /nfs/dbraw/zinc/50/14/27/182501427.db2.gz GLALAWPGQRAYLC-UHFFFAOYSA-N 0 0 321.384 2.850 10 0 DFAERN c1ccc(-c2nnn(-c3cccc(-c4cccnc4)c3)n2)nc1 ZINC000028397757 182522284 /nfs/dbraw/zinc/52/22/84/182522284.db2.gz WXYKFMCIKBZGRS-UHFFFAOYSA-N 0 0 300.325 2.786 10 0 DFAERN [NH3+][C@@H](CCSCc1cc(F)ccc1Br)C(=O)[O-] ZINC000037736781 182921987 /nfs/dbraw/zinc/92/19/87/182921987.db2.gz BRSURMUKKAGBSP-JTQLQIEISA-N 0 0 322.199 2.623 10 0 DFAERN C[C@@H]1CCCN1S(=O)(=O)c1c(Cl)cc(N)cc1Cl ZINC000037909905 182935661 /nfs/dbraw/zinc/93/56/61/182935661.db2.gz YEJKWKJTROAIIT-SSDOTTSWSA-N 0 0 309.218 2.749 10 0 DFAERN CCCN(CC(=O)OCC)C(=O)CSCc1ccccc1 ZINC000038019921 182966556 /nfs/dbraw/zinc/96/65/56/182966556.db2.gz MNEYYCDKOAWOOA-UHFFFAOYSA-N 0 0 309.431 2.722 10 0 DFAERN CCCN(CC(=O)OCC)C(=O)CSc1ccccc1F ZINC000038020850 182967368 /nfs/dbraw/zinc/96/73/68/182967368.db2.gz VWCBMMXREWPHNQ-UHFFFAOYSA-N 0 0 313.394 2.720 10 0 DFAERN CN(CC1CCCCC1)S(=O)(=O)c1ccnc(Cl)c1 ZINC000038108864 182992150 /nfs/dbraw/zinc/99/21/50/182992150.db2.gz VWJRGZMKCJNFKH-UHFFFAOYSA-N 0 0 302.827 2.936 10 0 DFAERN CC[C@@H](C)[NH2+][C@H](C(=O)[O-])c1cc(Br)ccc1OC ZINC000038066470 182984935 /nfs/dbraw/zinc/98/49/35/182984935.db2.gz DYHBFVIJJLRKJC-PELKAZGASA-N 0 0 316.195 2.972 10 0 DFAERN O=C(Cc1noc2ccccc21)Nc1onc2c1CSC2 ZINC000038679835 183006568 /nfs/dbraw/zinc/00/65/68/183006568.db2.gz JMLZDWUGIZJVKT-UHFFFAOYSA-N 0 0 301.327 2.744 10 0 DFAERN CCN(C(=O)COc1cc(C)ccc1C(N)=O)C1=CCCCC1 ZINC000040071089 183030519 /nfs/dbraw/zinc/03/05/19/183030519.db2.gz TUXMJOKRNWLLRA-UHFFFAOYSA-N 0 0 316.401 2.779 10 0 DFAERN Cc1ncccc1C(=O)N1CCO[C@@H](Cc2ccc(F)cc2)C1 ZINC000039500664 183019540 /nfs/dbraw/zinc/01/95/40/183019540.db2.gz SBWYGGGJRXZSRG-INIZCTEOSA-N 0 0 314.360 2.613 10 0 DFAERN Cn1cc(C(=O)Nc2ccccn2)c(=O)c2cccc(Cl)c21 ZINC000039962936 183025417 /nfs/dbraw/zinc/02/54/17/183025417.db2.gz WDEOBBOWTQTJDO-UHFFFAOYSA-N 0 0 313.744 2.839 10 0 DFAERN COc1ccc(Cn2c(CCNC(C)=O)nc3ccccc32)cc1 ZINC000040197518 183044971 /nfs/dbraw/zinc/04/49/71/183044971.db2.gz WRYBYLUFABRFCY-UHFFFAOYSA-N 0 0 323.396 2.772 10 0 DFAERN C=CC(=O)NCCc1nc2ccccc2n1Cc1ccccc1 ZINC000040203623 183045637 /nfs/dbraw/zinc/04/56/37/183045637.db2.gz QBFZPXXRWALSLS-UHFFFAOYSA-N 0 0 305.381 2.929 10 0 DFAERN CCOCCn1c(CCCNC(=O)CC)nc2ccccc21 ZINC000040204087 183045680 /nfs/dbraw/zinc/04/56/80/183045680.db2.gz UWMQKUFANABKKX-UHFFFAOYSA-N 0 0 303.406 2.532 10 0 DFAERN COCc1nc2ccccc2n1CCC(=O)N1CCCCCC1 ZINC000040232151 183048742 /nfs/dbraw/zinc/04/87/42/183048742.db2.gz PXAFPQSJPUEJOK-UHFFFAOYSA-N 0 0 315.417 2.975 10 0 DFAERN Cc1cc2nc(CO)n(CC(=O)N(C(C)C)C(C)C)c2cc1C ZINC000040308862 183053263 /nfs/dbraw/zinc/05/32/63/183053263.db2.gz KVCZPNWDCMZXRA-UHFFFAOYSA-N 0 0 317.433 2.791 10 0 DFAERN CCOC(=O)CNc1cccc(Br)c1COC ZINC000040491677 183079698 /nfs/dbraw/zinc/07/96/98/183079698.db2.gz MMORESCGJNWJJV-UHFFFAOYSA-N 0 0 302.168 2.571 10 0 DFAERN CCN(c1ccccc1)c1ncnc(NCCCOC)c1N ZINC000040679564 183116265 /nfs/dbraw/zinc/11/62/65/183116265.db2.gz VHTNNPMLYCQFRU-UHFFFAOYSA-N 0 0 301.394 2.665 10 0 DFAERN CC(C)(C)Nc1ncnc(Nc2ccc3c(c2)OCCO3)c1N ZINC000040680564 183117131 /nfs/dbraw/zinc/11/71/31/183117131.db2.gz DBAKDUAIYNZMEQ-UHFFFAOYSA-N 0 0 315.377 2.784 10 0 DFAERN Cc1cc(Nc2ncnc(Nc3ccccc3F)c2N)no1 ZINC000040680955 183117161 /nfs/dbraw/zinc/11/71/61/183117161.db2.gz UQHJXMSIEBGQBM-UHFFFAOYSA-N 0 0 300.297 2.982 10 0 DFAERN COc1ccc(Nc2ncnc(-n3nc(C)cc3C)c2N)cc1 ZINC000040782651 183133586 /nfs/dbraw/zinc/13/35/86/183133586.db2.gz DCDXKPOXQWNXAI-UHFFFAOYSA-N 0 0 310.361 2.614 10 0 DFAERN Nc1c(Oc2ccccc2)ncnc1-n1nnc2ccccc21 ZINC000040796201 183135263 /nfs/dbraw/zinc/13/52/63/183135263.db2.gz DVRZIXIUPFGIQH-UHFFFAOYSA-N 0 0 304.313 2.585 10 0 DFAERN COc1ccccc1Oc1ncnc(-n2nc(C)cc2C)c1N ZINC000040802222 183135827 /nfs/dbraw/zinc/13/58/27/183135827.db2.gz QDGACVCUJYGSEU-UHFFFAOYSA-N 0 0 311.345 2.662 10 0 DFAERN O=C(Cc1ccc(O)cc1)Nc1ccncc1Br ZINC000040816383 183137484 /nfs/dbraw/zinc/13/74/84/183137484.db2.gz KZHDYZSWRHKIRH-UHFFFAOYSA-N 0 0 307.147 2.731 10 0 DFAERN Nc1c(Nc2cccc3cccnc32)ncnc1N1CCCC1 ZINC000040724318 183124256 /nfs/dbraw/zinc/12/42/56/183124256.db2.gz VBMFBFRHIMHKKI-UHFFFAOYSA-N 0 0 306.373 2.951 10 0 DFAERN CN(C)c1ncnc(Nc2ccc(OC(F)(F)F)cc2)c1N ZINC000040723612 183124838 /nfs/dbraw/zinc/12/48/38/183124838.db2.gz FAJSJAKEDZWXDF-UHFFFAOYSA-N 0 0 313.283 2.767 10 0 DFAERN COCCCNc1ncnc(N(CC(C)C)CC(C)C)c1N ZINC000040735567 183126049 /nfs/dbraw/zinc/12/60/49/183126049.db2.gz XFXXMCWFHHBKBU-UHFFFAOYSA-N 0 0 309.458 2.626 10 0 DFAERN COc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(C)cn1)cn2C ZINC000041056606 183160231 /nfs/dbraw/zinc/16/02/31/183160231.db2.gz HAJCWKHCHPCSAU-UHFFFAOYSA-N 0 0 323.352 2.503 10 0 DFAERN CCOc1ccccc1[C@H](N)CS(=O)(=O)c1ccccc1 ZINC000041533105 183199254 /nfs/dbraw/zinc/19/92/54/183199254.db2.gz MFACZSAGDFQELC-OAHLLOKOSA-N 0 0 305.399 2.559 10 0 DFAERN C[C@H]1CCC[C@H](N(C)S(=O)(=O)c2cnc(Cl)s2)C1 ZINC000042494700 183277136 /nfs/dbraw/zinc/27/71/36/183277136.db2.gz HCMICDQFZAOKRT-IUCAKERBSA-N 0 0 308.856 2.996 10 0 DFAERN Cc1nn(Cc2c(F)cccc2F)c(N)c1Br ZINC000043668082 183378635 /nfs/dbraw/zinc/37/86/35/183378635.db2.gz ZBCYTDCBACFWBT-UHFFFAOYSA-N 0 0 302.122 2.863 10 0 DFAERN CCOc1ccc(OCc2nc(CC(=O)OC)cs2)cc1 ZINC000049917313 183762285 /nfs/dbraw/zinc/76/22/85/183762285.db2.gz OTDLHJBICRYMDS-UHFFFAOYSA-N 0 0 307.371 2.836 10 0 DFAERN CC(=O)c1ccc(Sc2nncn2C)c(Br)c1 ZINC000061696582 184183994 /nfs/dbraw/zinc/18/39/94/184183994.db2.gz XAZHMEXZOYGZSM-UHFFFAOYSA-N 0 0 312.192 2.931 10 0 DFAERN COc1ccc(Br)cc1[C@@H](O)[C@H]1CCCOC1 ZINC000062238859 184224575 /nfs/dbraw/zinc/22/45/75/184224575.db2.gz CJEHPTYVLQUVGU-ZANVPECISA-N 0 0 301.180 2.918 10 0 DFAERN OCc1ccc(OCCc2ccncc2)c(Br)c1 ZINC000062703291 184248260 /nfs/dbraw/zinc/24/82/60/184248260.db2.gz JDGQPTFTFQHCOX-UHFFFAOYSA-N 0 0 308.175 2.958 10 0 DFAERN Nc1cc(Br)cnc1N[C@H](CO)c1ccccc1 ZINC000063000838 184265350 /nfs/dbraw/zinc/26/53/50/184265350.db2.gz XSUMQAVQHPTVPS-GFCCVEGCSA-N 0 0 308.179 2.572 10 0 DFAERN CS(=O)(=O)CCC[C@@H](O)Cc1ccc(Cl)c(Cl)c1 ZINC000063016637 184266875 /nfs/dbraw/zinc/26/68/75/184266875.db2.gz PSFSMOCIRKYDTB-SNVBAGLBSA-N 0 0 311.230 2.722 10 0 DFAERN O=C(c1ccco1)N1CCC[C@H](c2nncn2-c2ccccc2)C1 ZINC000065288081 184322647 /nfs/dbraw/zinc/32/26/47/184322647.db2.gz XNICFZGBEAMPKF-AWEZNQCLSA-N 0 0 322.368 2.880 10 0 DFAERN CCN(Cc1cn(C)nc1C)C(=O)c1nc(C(C)C)oc1C ZINC000065293497 184323960 /nfs/dbraw/zinc/32/39/60/184323960.db2.gz ZONVXHLKESPNPG-UHFFFAOYSA-N 0 0 304.394 2.811 10 0 DFAERN NC(=O)CCn1cnc(-c2ccccc2)c1-c1ccc(O)cc1 ZINC000065404376 184337591 /nfs/dbraw/zinc/33/75/91/184337591.db2.gz BRERHPBNJBVVST-UHFFFAOYSA-N 0 0 307.353 2.798 10 0 DFAERN CCOC(=O)C1=NNC(c2ccc(Br)cc2)C1=O ZINC000066054661 184385472 /nfs/dbraw/zinc/38/54/72/184385472.db2.gz KSWMPKXLOQKTKI-UHFFFAOYSA-N 0 0 311.135 2.722 10 0 DFAERN CC(=O)Nc1ccc([C@H]2CNc3ccccc3N2C(N)=O)cc1 ZINC000616586484 399487207 /nfs/dbraw/zinc/48/72/07/399487207.db2.gz WQKQQJURRFXIGK-MRXNPFEDSA-N 0 0 310.357 2.697 10 0 DFAERN NS(=O)(=O)N1c2ccccc2CC[C@H]1c1cccc(F)c1 ZINC000616596702 399488029 /nfs/dbraw/zinc/48/80/29/399488029.db2.gz XYOSYBWKQXISHV-HNNXBMFYSA-N 0 0 306.362 2.523 10 0 DFAERN CS(=O)(=O)N1CCC[C@@H](c2nccc3ccccc32)CC1 ZINC000616600481 399488377 /nfs/dbraw/zinc/48/83/77/399488377.db2.gz AYAFRAIYRRUHRT-CQSZACIVSA-N 0 0 304.415 2.764 10 0 DFAERN CS(=O)(=O)N1CCCC[C@@H](c2ccnc3ccccc32)C1 ZINC000616605620 399489228 /nfs/dbraw/zinc/48/92/28/399489228.db2.gz QXMVTRBGFIDAJW-CYBMUJFWSA-N 0 0 304.415 2.764 10 0 DFAERN CCOC(=O)N1CCC[C@H](CNC(=O)OC(C)(C)C)CC1 ZINC000616630082 399491935 /nfs/dbraw/zinc/49/19/35/399491935.db2.gz OQGDWLSECRKEEF-LBPRGKRZSA-N 0 0 300.399 2.770 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCC[C@H]1c1cncnc1 ZINC000616616116 399489844 /nfs/dbraw/zinc/48/98/44/399489844.db2.gz HTMWBEFHVALLRN-AWEZNQCLSA-N 0 0 306.410 2.528 10 0 DFAERN Nc1cccc([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c1 ZINC000616617804 399490394 /nfs/dbraw/zinc/49/03/94/399490394.db2.gz LIRKMAGZGGWZJS-HNNXBMFYSA-N 0 0 316.426 2.837 10 0 DFAERN CS(=O)(=O)N1CCCCC[C@H]1c1cc2ccccc2nn1 ZINC000616623245 399490655 /nfs/dbraw/zinc/49/06/55/399490655.db2.gz KAHHCWKIWCUXMO-HNNXBMFYSA-N 0 0 305.403 2.507 10 0 DFAERN CS(=O)(=O)N1CCCCC[C@H]1c1ccc2ccnnc2c1 ZINC000616622202 399491026 /nfs/dbraw/zinc/49/10/26/399491026.db2.gz AAPDNWGETBBBSP-HNNXBMFYSA-N 0 0 305.403 2.507 10 0 DFAERN CC(=O)N1CCNC[C@H]1c1ccccc1NC(=O)OC(C)(C)C ZINC000616638779 399493446 /nfs/dbraw/zinc/49/34/46/399493446.db2.gz JTFDBYIWSIFVSF-HNNXBMFYSA-N 0 0 319.405 2.526 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@@H]1c1ccc2nnccc2c1 ZINC000616639310 399493708 /nfs/dbraw/zinc/49/37/08/399493708.db2.gz KRTMPNFGAZILKO-OAHLLOKOSA-N 0 0 315.373 2.938 10 0 DFAERN CCOC(=O)c1ccc([C@@H]2CCOCCN2C(=O)OCC)cc1 ZINC000616658052 399495216 /nfs/dbraw/zinc/49/52/16/399495216.db2.gz OYETYFPCFNPSHD-HNNXBMFYSA-N 0 0 321.373 2.783 10 0 DFAERN CCOC(=O)N1CCCO[C@H](c2ccc3nnccc3c2)C1 ZINC000616653039 399495285 /nfs/dbraw/zinc/49/52/85/399495285.db2.gz XAAMQTXPQZLSOU-HNNXBMFYSA-N 0 0 301.346 2.550 10 0 DFAERN CC(C)(C)OC(=O)N1CCOCC[C@H]1c1ccc(CCO)cc1 ZINC000616658792 399495695 /nfs/dbraw/zinc/49/56/95/399495695.db2.gz MHTGGTQQHSXABT-INIZCTEOSA-N 0 0 321.417 2.920 10 0 DFAERN CCOC(=O)N1CCOC[C@H](c2ccc3cnccc3c2)C1 ZINC000616661001 399496033 /nfs/dbraw/zinc/49/60/33/399496033.db2.gz YZKZCTJHCORNOZ-MRXNPFEDSA-N 0 0 300.358 2.807 10 0 DFAERN CCOC(=O)N1CCOCC[C@H]1c1cccc2ccnnc21 ZINC000616660384 399496037 /nfs/dbraw/zinc/49/60/37/399496037.db2.gz YSBMIECTYVZJTM-AWEZNQCLSA-N 0 0 301.346 2.550 10 0 DFAERN CO[C@H]1CCc2ccccc2N1CCNC(=O)OC(C)(C)C ZINC000616668145 399496312 /nfs/dbraw/zinc/49/63/12/399496312.db2.gz HNXMVRRLCGLUDA-HNNXBMFYSA-N 0 0 306.406 2.936 10 0 DFAERN CC(=O)[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccccc1 ZINC000616670104 399496379 /nfs/dbraw/zinc/49/63/79/399496379.db2.gz YVXQZLLZMZOCDV-MRXNPFEDSA-N 0 0 315.394 2.786 10 0 DFAERN COC(=O)N1C[C@H](c2ccccc2C(N)=O)Cc2ccccc21 ZINC000616668595 399496453 /nfs/dbraw/zinc/49/64/53/399496453.db2.gz CYUSIPXBILCFGY-CYBMUJFWSA-N 0 0 310.353 2.698 10 0 DFAERN CO[C@@H]1CCc2ccccc2N1CCNC(=O)OC(C)(C)C ZINC000616669395 399496611 /nfs/dbraw/zinc/49/66/11/399496611.db2.gz HNXMVRRLCGLUDA-OAHLLOKOSA-N 0 0 306.406 2.936 10 0 DFAERN CC(=O)Nc1ccc([C@@H]2Cc3ccccc3N(C(N)=O)C2)cc1 ZINC000616672879 399497025 /nfs/dbraw/zinc/49/70/25/399497025.db2.gz MESPCPFWHWASKX-OAHLLOKOSA-N 0 0 309.369 2.870 10 0 DFAERN CCOC(=O)N1CCc2ccccc2[C@@H]1c1cccc(C(N)=O)c1 ZINC000616677814 399497706 /nfs/dbraw/zinc/49/77/06/399497706.db2.gz XDCRVZSYABSQCA-KRWDZBQOSA-N 0 0 324.380 2.890 10 0 DFAERN NC(=O)N1CCc2ccccc2[C@H]1c1cnnc2ccccc21 ZINC000616679999 399497907 /nfs/dbraw/zinc/49/79/07/399497907.db2.gz JVJNRTREDLDJHU-KRWDZBQOSA-N 0 0 304.353 2.656 10 0 DFAERN CC(=O)N1CCc2ccccc2[C@H]1S(=O)(=O)c1ccccc1 ZINC000616680572 399498174 /nfs/dbraw/zinc/49/81/74/399498174.db2.gz MXHQUZKRQKOMCJ-QGZVFWFLSA-N 0 0 315.394 2.564 10 0 DFAERN OCCN1C[C@@H](c2cccc3nnccc32)Nc2ccccc21 ZINC000616681706 399498255 /nfs/dbraw/zinc/49/82/55/399498255.db2.gz TXSVKISIZUIGBK-KRWDZBQOSA-N 0 0 306.369 2.595 10 0 DFAERN OCCN1c2ccccc2NC[C@@H]1c1cnnc2ccccc21 ZINC000616682081 399498349 /nfs/dbraw/zinc/49/83/49/399498349.db2.gz FJINUHSODKYSML-GOSISDBHSA-N 0 0 306.369 2.595 10 0 DFAERN COc1ccc([C@@H]2CN(S(C)(=O)=O)c3ccccc3N2)cc1 ZINC000616681177 399498360 /nfs/dbraw/zinc/49/83/60/399498360.db2.gz SVCKAZXCAYPOJL-HNNXBMFYSA-N 0 0 318.398 2.628 10 0 DFAERN CC(C)(C)OC(=O)N1CCCOC[C@H]1c1ccccc1CO ZINC000616646913 399494435 /nfs/dbraw/zinc/49/44/35/399494435.db2.gz GBLAHOWGHQYJOB-HNNXBMFYSA-N 0 0 307.390 2.877 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc3nnccc3c2)C1 ZINC000616645047 399494491 /nfs/dbraw/zinc/49/44/91/399494491.db2.gz UWZXGOPKYKKCNQ-OAHLLOKOSA-N 0 0 315.373 2.938 10 0 DFAERN NS(=O)(=O)N1C[C@@H](c2ccc(Cl)cc2)Cc2ccccc21 ZINC000616689214 399499562 /nfs/dbraw/zinc/49/95/62/399499562.db2.gz AYELOMQHHXSPNG-ZDUSSCGKSA-N 0 0 322.817 2.690 10 0 DFAERN CCOC(=O)[C@@H]1C[C@@H]2C(=O)CCCC[C@H]2N1Cc1ccccc1 ZINC000248240535 257107334 /nfs/dbraw/zinc/10/73/34/257107334.db2.gz BHSQQNRNUQVUSQ-BBWFWOEESA-N 0 0 315.413 2.952 10 0 DFAERN CCCCc1ccc(N2C(=N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000033558758 257129569 /nfs/dbraw/zinc/12/95/69/257129569.db2.gz ZZAAUTBYEHHSEQ-KBPBESRZSA-N 0 0 324.471 2.683 10 0 DFAERN COCCOCOc1cccc([C@H]2CO2)c1Br ZINC000504458029 257146314 /nfs/dbraw/zinc/14/63/14/257146314.db2.gz WBGXMMDPWXVEEK-LLVKDONJSA-N 0 0 303.152 2.520 10 0 DFAERN CO[C@H]1Cc2ccccc2N(C(=O)C[C@H]2CCCCNC2=O)C1 ZINC000328736992 533307286 /nfs/dbraw/zinc/30/72/86/533307286.db2.gz ZTZCDQASEIQRCC-CABCVRRESA-N 0 0 316.401 2.737 10 0 DFAERN [NH3+]Cc1cc(C(=O)Nc2ccc(F)c(Br)c2)ccn1 ZINC000164035076 132128807 /nfs/dbraw/zinc/12/88/07/132128807.db2.gz CQJNYXJHYXUXGP-UHFFFAOYSA-N 0 0 324.153 2.694 10 0 DFAERN Cc1ccc2c(c1)N(CC(=O)Nc1ccccc1)C(=O)[C@H](C)O2 ZINC000019981999 134641691 /nfs/dbraw/zinc/64/16/91/134641691.db2.gz LLSVAOOHVQTDBE-ZDUSSCGKSA-N 0 0 310.353 2.748 10 0 DFAERN CCCN(CCC)C(=O)CN1c2cc(C)ccc2O[C@H](C)C1=O ZINC000019989632 134642051 /nfs/dbraw/zinc/64/20/51/134642051.db2.gz BOGCZYJABZFHGA-CQSZACIVSA-N 0 0 318.417 2.758 10 0 DFAERN O=C(CN1CCOCC1)N1c2ccccc2Oc2ccccc21 ZINC000026997791 134667044 /nfs/dbraw/zinc/66/70/44/134667044.db2.gz HIKMTYYDTVQQTI-UHFFFAOYSA-N 0 0 310.353 2.789 10 0 DFAERN C[C@H](NC(=O)CN1CCCc2c(N)cccc21)c1cccs1 ZINC000261860212 146290942 /nfs/dbraw/zinc/29/09/42/146290942.db2.gz FWPMOWDLFGZTFW-LBPRGKRZSA-N 0 0 315.442 2.960 10 0 DFAERN CCC1=NS(=O)(=O)c2cccnc2N1c1ccc(OC)cc1 ZINC000065255361 425902668 /nfs/dbraw/zinc/90/26/68/425902668.db2.gz FNTGWBAVWIWNQF-UHFFFAOYSA-N 0 0 317.370 2.739 10 0 DFAERN Cc1c(C(=O)[O-])cc(C(C)(C)C)n1CCC[NH+]1CCOCC1 ZINC000000113744 425537155 /nfs/dbraw/zinc/53/71/55/425537155.db2.gz CZNIFSBECUXHHB-UHFFFAOYSA-N 0 0 308.422 2.515 10 0 DFAERN O=C([O-])[C@H]1Cc2ccc(Cl)cc2CN1Cc1cccnc1 ZINC000008699751 425672775 /nfs/dbraw/zinc/67/27/75/425672775.db2.gz UYZFQOSNUUZIGF-OAHLLOKOSA-N 0 0 302.761 2.747 10 0 DFAERN CC(C)CC(=O)N1[C@H](C(=O)NC(C)C)CO[C@]12CCC[C@@H](C)C2 ZINC000006776782 425628887 /nfs/dbraw/zinc/62/88/87/425628887.db2.gz CTFGFLNTAYZQOA-VKJFTORMSA-N 0 0 324.465 2.691 10 0 DFAERN COc1cc(O)cc(OC)c1CCC(=O)c1ccc(O)cc1 ZINC000014505475 425773182 /nfs/dbraw/zinc/77/31/82/425773182.db2.gz WRSUVSOOJHAIRI-UHFFFAOYSA-N 0 0 302.326 2.931 10 0 biogenic,in-vitro DFAERN CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1cc(F)cc(F)c1 ZINC000013473536 425754526 /nfs/dbraw/zinc/75/45/26/425754526.db2.gz AFCVMGIKVHHDRF-ZIAGYGMSSA-N 0 0 303.374 2.929 10 0 DFAERN CCCNC(=S)Nc1ccc(I)cc1 ZINC000013786686 425762535 /nfs/dbraw/zinc/76/25/35/425762535.db2.gz GAHLBTZMSPZLIF-UHFFFAOYSA-N 0 0 320.199 2.988 10 0 DFAERN CN1CCN(C2=Nc3cc(Cl)ccc3Cn3cccc32)CC1 ZINC000027523973 425817536 /nfs/dbraw/zinc/81/75/36/425817536.db2.gz BVHLGMWLCGQTJM-UHFFFAOYSA-N 0 0 314.820 2.829 10 0 DFAERN Cc1nc(CC2CC2)oc1C(=O)N(C)[C@@H](C)c1cnn(C)c1 ZINC000330022267 268352319 /nfs/dbraw/zinc/35/23/19/268352319.db2.gz ZGQJXIYEZBOXHZ-NSHDSACASA-N 0 0 302.378 2.502 10 0 DFAERN Cc1nc(CC2CC2)oc1C(=O)N(C)[C@H](C)c1cnn(C)c1 ZINC000330022266 268352780 /nfs/dbraw/zinc/35/27/80/268352780.db2.gz ZGQJXIYEZBOXHZ-LLVKDONJSA-N 0 0 302.378 2.502 10 0 DFAERN C[C@H](c1cnn(C)c1)N(C)C(=O)Nc1cccc2c1CCO2 ZINC000332991266 268369191 /nfs/dbraw/zinc/36/91/91/268369191.db2.gz BFFGAGGWPKBFMT-LLVKDONJSA-N 0 0 300.362 2.580 10 0 DFAERN CCC[C@@]1(COC)CCCN1C(=O)c1ccnc2[nH]c(C)nc21 ZINC000333026609 268369461 /nfs/dbraw/zinc/36/94/61/268369461.db2.gz GNYSMSUSRYJUPZ-KRWDZBQOSA-N 0 0 316.405 2.688 10 0 DFAERN CCO[C@H]1C[C@@H](N(C)C(=O)c2ccnc3[nH]c(C)nc32)C1(C)C ZINC000333190119 268381216 /nfs/dbraw/zinc/38/12/16/268381216.db2.gz VOTBNBBGKDOHPQ-OLZOCXBDSA-N 0 0 316.405 2.542 10 0 DFAERN CC(C)n1c(C2CC2)nnc1N1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000333223428 268384063 /nfs/dbraw/zinc/38/40/63/268384063.db2.gz MQZMSAMKXBRPAW-PBHICJAKSA-N 0 0 304.438 2.868 10 0 DFAERN CC(C)(c1noc([C@@H]2CCS(=O)(=O)C2)n1)C1CCCCC1 ZINC000333250782 268386119 /nfs/dbraw/zinc/38/61/19/268386119.db2.gz YHWDFTFDSMHRAI-LLVKDONJSA-N 0 0 312.435 2.830 10 0 DFAERN Cc1nc2c(nccc2C(=O)NCCO[C@@H]2CCCC[C@@H]2C)[nH]1 ZINC000333247882 268386267 /nfs/dbraw/zinc/38/62/67/268386267.db2.gz JRUFMTCASVZRII-SMDDNHRTSA-N 0 0 316.405 2.591 10 0 DFAERN O=C(c1noc2c1CCCCC2)N1CCC[C@@H]1c1ncc[nH]1 ZINC000333389747 268395040 /nfs/dbraw/zinc/39/50/40/268395040.db2.gz YZQIHILGIXGFDJ-GFCCVEGCSA-N 0 0 300.362 2.644 10 0 DFAERN O=C(c1noc2c1CCCCC2)N1CCC[C@H]1c1ncc[nH]1 ZINC000333389748 268395061 /nfs/dbraw/zinc/39/50/61/268395061.db2.gz YZQIHILGIXGFDJ-LBPRGKRZSA-N 0 0 300.362 2.644 10 0 DFAERN Cc1noc([C@@H]2CC[C@H](CNC(=O)[C@@H]3CC[C@H](C)[C@H](C)C3)O2)n1 ZINC000333403785 268396420 /nfs/dbraw/zinc/39/64/20/268396420.db2.gz IZRAFGRBPMSNEX-JHOKLZQASA-N 0 0 321.421 2.787 10 0 DFAERN c1csc([C@@H]2CCCN(c3nccc(-c4cnccn4)n3)C2)n1 ZINC000333520875 268402476 /nfs/dbraw/zinc/40/24/76/268402476.db2.gz GXNZJHVQUMBAMX-GFCCVEGCSA-N 0 0 324.413 2.774 10 0 DFAERN CC(C)[C@H]1N(C(=O)N[C@@H](C)c2cncc(F)c2)C[C@@]12CCCO2 ZINC000333617625 268407554 /nfs/dbraw/zinc/40/75/54/268407554.db2.gz PCGIASUBFFUBOR-MJEQTWJJSA-N 0 0 321.396 2.881 10 0 DFAERN COCC1CCC(NC(=O)N2C[C@]3(CCCO3)[C@H]2C(C)C)CC1 ZINC000334122373 268429961 /nfs/dbraw/zinc/42/99/61/268429961.db2.gz MJSOOULWVOYPNB-AJTLQJAISA-N 0 0 324.465 2.791 10 0 DFAERN COc1cc(N2CCC(NC(=O)OC(C)(C)C)CC2)ccc1N ZINC000114003436 426125102 /nfs/dbraw/zinc/12/51/02/426125102.db2.gz ZZGVFYRZUYTWHJ-UHFFFAOYSA-N 0 0 321.421 2.771 10 0 DFAERN CCOC(=O)[C@@H]1c2ccc(O)cc2CCN1C(=O)OC(C)(C)C ZINC000117975760 426227943 /nfs/dbraw/zinc/22/79/43/426227943.db2.gz HOPREPHTFMBXEI-AWEZNQCLSA-N 0 0 321.373 2.790 10 0 DFAERN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H]5O[C@@H]5C[C@@]43C)[C@@H]1CC(=O)[C@@H]2O ZINC000118913540 426250455 /nfs/dbraw/zinc/25/04/55/426250455.db2.gz QABCDBQAZBGBAC-LCONVDRDSA-N 0 0 304.430 2.946 10 0 DFAERN COc1cc(N)ccc1O[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000149257818 426259183 /nfs/dbraw/zinc/25/91/83/426259183.db2.gz JLWKZCMTAAEEHO-LBPRGKRZSA-N 0 0 308.378 2.666 10 0 DFAERN Oc1ccc(F)cc1-c1nnc(I)s1 ZINC000150004255 426259715 /nfs/dbraw/zinc/25/97/15/426259715.db2.gz XYMWUHCFPWFALK-UHFFFAOYSA-N 0 0 322.102 2.654 10 0 DFAERN Fc1ccc(Cn2ccc(I)n2)cc1F ZINC000150005826 426259872 /nfs/dbraw/zinc/25/98/72/426259872.db2.gz DJOYQSXKWVOZSB-UHFFFAOYSA-N 0 0 320.080 2.814 10 0 DFAERN Cc1nc(CN(C)C(=O)N[C@@H]2CCC[C@@H]3OCC[C@@H]32)cs1 ZINC000151779149 426312180 /nfs/dbraw/zinc/31/21/80/426312180.db2.gz ZUGBGLOBIPXQJT-MCIONIFRSA-N 0 0 309.435 2.551 10 0 DFAERN CN(c1ccnc(Cl)n1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000095074108 426362630 /nfs/dbraw/zinc/36/26/30/426362630.db2.gz KCORFBVKPRLOFF-SNVBAGLBSA-N 0 0 312.801 2.576 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](OCc2nccnc2Cl)C1 ZINC000095083361 426362938 /nfs/dbraw/zinc/36/29/38/426362938.db2.gz SYCZTUBTCXPEDM-SNVBAGLBSA-N 0 0 313.785 2.656 10 0 DFAERN O=C(NC[C@H]1CCCN1C(F)(F)F)OCc1ccccc1 ZINC000095077002 426363421 /nfs/dbraw/zinc/36/34/21/426363421.db2.gz PQAXJCWKBZIRFR-GFCCVEGCSA-N 0 0 302.296 2.897 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H](OCC(=O)c2ccc[nH]2)C1 ZINC000095084508 426364047 /nfs/dbraw/zinc/36/40/47/426364047.db2.gz YETBEUSVQRBKLH-LBPRGKRZSA-N 0 0 308.378 2.614 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1C[S@@](=O)Cc1ccccn1 ZINC000095086121 426364361 /nfs/dbraw/zinc/36/43/61/426364361.db2.gz NLDOHEANMLBPIQ-JLCFBVMHSA-N 0 0 324.446 2.730 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]([S@@](=O)c2ccccn2)C1 ZINC000095084915 426364683 /nfs/dbraw/zinc/36/46/83/426364683.db2.gz OCKTYXYDMPIQIM-GTJPDFRWSA-N 0 0 310.419 2.589 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]([S@@](=O)Cc2cccnc2)C1 ZINC000095084987 426364765 /nfs/dbraw/zinc/36/47/65/426364765.db2.gz WTTJNESTZHSGFN-JLCFBVMHSA-N 0 0 324.446 2.730 10 0 DFAERN C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1CC(=O)c1cccs1 ZINC000095090930 426365488 /nfs/dbraw/zinc/36/54/88/426365488.db2.gz BXWRPTHWOIYDMG-GFCCVEGCSA-N 0 0 324.446 2.872 10 0 DFAERN Cc1cc(O[C@@H]2CCN(C(=O)OC(C)(C)C)C2)nc(Cl)n1 ZINC000095089940 426365742 /nfs/dbraw/zinc/36/57/42/426365742.db2.gz JVDXLUWPPIZBPL-SNVBAGLBSA-N 0 0 313.785 2.827 10 0 DFAERN CCOC(=O)c1nc2[nH]cccc-2c1NC(=O)c1ccccc1 ZINC000095937121 426375355 /nfs/dbraw/zinc/37/53/55/426375355.db2.gz MHRFKVOTGTUUNV-UHFFFAOYSA-N 0 0 309.325 2.992 10 0 DFAERN CC(C)(C)OC(=O)Nc1ccc([C@@H](N)C(=O)OC(C)(C)C)nc1 ZINC000096028474 426389762 /nfs/dbraw/zinc/38/97/62/426389762.db2.gz OBRKWOZDXSUDGK-GFCCVEGCSA-N 0 0 323.393 2.770 10 0 DFAERN CCc1ccc(-c2ccccc2C[S@@](=O)CC(N)=O)cc1 ZINC000219728681 426573770 /nfs/dbraw/zinc/57/37/70/426573770.db2.gz DWAFKQAEYVQYCM-OAQYLSRUSA-N 0 0 301.411 2.650 10 0 DFAERN CSc1ccccc1-c1ccccc1C[S@](=O)CC(N)=O ZINC000219711919 426574343 /nfs/dbraw/zinc/57/43/43/426574343.db2.gz CTMCWKCFVKXISX-NRFANRHFSA-N 0 0 319.451 2.810 10 0 DFAERN COC1CCC(NC(=O)N2C[C@@]3(CCCO3)[C@H]2C(C)C)CC1 ZINC000333623043 271380841 /nfs/dbraw/zinc/38/08/41/271380841.db2.gz PWRPGZWLCGDTBH-BOXZVXIZSA-N 0 0 310.438 2.543 10 0 DFAERN CCOC(=O)C(=NNc1ccc(C(F)(F)F)cc1)C(C)=O ZINC000254566455 427222375 /nfs/dbraw/zinc/22/23/75/427222375.db2.gz HVNADQSNVOBGGL-UHFFFAOYSA-N 0 0 302.252 2.625 10 0 DFAERN COC[C@@H]1CN(C(=O)c2ccc3[nH]ccc3c2)CCC1(F)F ZINC000257192142 427307487 /nfs/dbraw/zinc/30/74/87/427307487.db2.gz SOSFXDYKADMINW-ZDUSSCGKSA-N 0 0 308.328 2.912 10 0 DFAERN C=CC(=O)OC[C@@H]1[C@@H]2C[C@@H]([C@@H]3CCC[C@@H]23)[C@@H]1COC(=O)C=C ZINC000299803422 427771150 /nfs/dbraw/zinc/77/11/50/427771150.db2.gz PHBAKVPDAOWHDH-FWXGHANASA-N 0 0 304.386 2.743 10 0 DFAERN O=c1[nH]c(-c2ccccc2)nc2c1CCN(Cc1ccccc1)C2 ZINC000095933075 275042294 /nfs/dbraw/zinc/04/22/94/275042294.db2.gz FJKHLUACTPOPNA-UHFFFAOYSA-N 0 0 317.392 2.995 10 0 DFAERN c1cc(C2=N[C@@H](c3ccncc3)[C@H](c3ccncc3)N2)ccn1 ZINC000098064745 275064070 /nfs/dbraw/zinc/06/40/70/275064070.db2.gz ATGSPSOGIXJNPS-IRXDYDNUSA-N 0 0 301.353 2.704 10 0 DFAERN CC1(O)CC(c2nc(Br)c3c(Cl)nccn23)C1 ZINC000095803661 275899710 /nfs/dbraw/zinc/89/97/10/275899710.db2.gz BHANQQWNLCKMCA-UHFFFAOYSA-N 0 0 316.586 2.774 10 0 DFAERN CCn1nc(C)c2c1NC(=O)CS[C@@H]2c1cccc(OC)c1 ZINC000002733695 276718449 /nfs/dbraw/zinc/71/84/49/276718449.db2.gz KXCOQKSIXCNCOY-OAHLLOKOSA-N 0 0 317.414 2.995 10 0 DFAERN Oc1cc(OC(F)F)c(F)cc1I ZINC000575659944 430088461 /nfs/dbraw/zinc/08/84/61/430088461.db2.gz LVQNEGPGTDLZAX-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN O=Cc1cc(OC(F)F)c(I)cc1F ZINC000575659877 430088822 /nfs/dbraw/zinc/08/88/22/430088822.db2.gz TWKWZRABAOVWEX-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN CCOc1cc(I)c(OCC)c(C#N)c1 ZINC000575650113 430088865 /nfs/dbraw/zinc/08/88/65/430088865.db2.gz LRYHYJBSHOFWTJ-UHFFFAOYSA-N 0 0 317.126 2.960 10 0 DFAERN OCc1ccc(F)c(OC(F)F)c1I ZINC000575658717 430089131 /nfs/dbraw/zinc/08/91/31/430089131.db2.gz HYHLEXJXOFSHGH-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN Oc1ccc(F)c(I)c1OC(F)F ZINC000575660280 430089194 /nfs/dbraw/zinc/08/91/94/430089194.db2.gz QZXIZJGXAQZUON-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN COc1cc(I)cc(C(F)F)c1CO ZINC000575671556 430091053 /nfs/dbraw/zinc/09/10/53/430091053.db2.gz RPLWPVNBVSRIDP-UHFFFAOYSA-N 0 0 314.069 2.730 10 0 DFAERN COc1cc(C(F)F)cc(I)c1O ZINC000575669563 430091110 /nfs/dbraw/zinc/09/11/10/430091110.db2.gz CGQAAQFQPSZKRW-UHFFFAOYSA-N 0 0 300.042 2.943 10 0 DFAERN COc1cc(C(F)F)c(CO)cc1I ZINC000575671217 430091382 /nfs/dbraw/zinc/09/13/82/430091382.db2.gz PWMYOYWCAAHBKD-UHFFFAOYSA-N 0 0 314.069 2.730 10 0 DFAERN NC(=O)c1cc(Br)c(F)c(OC(F)(F)F)c1 ZINC000575685982 430091434 /nfs/dbraw/zinc/09/14/34/430091434.db2.gz BEBKKDRWYZSZFG-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN NC(=O)c1c(Cl)cc(OC(F)F)cc1Br ZINC000575677459 430091440 /nfs/dbraw/zinc/09/14/40/430091440.db2.gz PBMWFPXFPFIPDY-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN NC(=O)c1c(Cl)ccc(Cl)c1I ZINC000575694853 430092232 /nfs/dbraw/zinc/09/22/32/430092232.db2.gz MRXBZOPZKKIBNL-UHFFFAOYSA-N 0 0 315.925 2.697 10 0 DFAERN CCOC(=O)c1cc(Br)c(OC(F)F)cc1O ZINC000575700040 430094552 /nfs/dbraw/zinc/09/45/52/430094552.db2.gz NKPNQPWAJQFANA-UHFFFAOYSA-N 0 0 311.078 2.933 10 0 DFAERN CCOC(=O)Cc1cc(Br)c(O)c(OCC)c1 ZINC000575700128 430094593 /nfs/dbraw/zinc/09/45/93/430094593.db2.gz QMFIVEGUYFELDL-UHFFFAOYSA-N 0 0 303.152 2.659 10 0 DFAERN CCOC(=O)Cc1cc(OC)c(Br)cc1OCC ZINC000575700960 430095369 /nfs/dbraw/zinc/09/53/69/430095369.db2.gz ZNMDPACKXZYNBU-UHFFFAOYSA-N 0 0 317.179 2.962 10 0 DFAERN CCOC(=O)Cc1c(Br)cc(OC)cc1OCC ZINC000575700736 430095808 /nfs/dbraw/zinc/09/58/08/430095808.db2.gz UTULOLZGDIQRHF-UHFFFAOYSA-N 0 0 317.179 2.962 10 0 DFAERN COC(=O)c1cc(OC(F)F)c(Br)cc1OC ZINC000575711687 430096031 /nfs/dbraw/zinc/09/60/31/430096031.db2.gz ZNUALLNQMIAOOU-UHFFFAOYSA-N 0 0 311.078 2.846 10 0 DFAERN Nc1cc(F)c(I)c(Br)c1 ZINC000575722972 430096650 /nfs/dbraw/zinc/09/66/50/430096650.db2.gz QBZSDQPAVVBXBH-UHFFFAOYSA-N 0 0 315.911 2.775 10 0 DFAERN COC(=O)c1c(Cl)ccc(I)c1F ZINC000575713408 430096700 /nfs/dbraw/zinc/09/67/00/430096700.db2.gz ZSNXMKYEEBTCDP-UHFFFAOYSA-N 0 0 314.481 2.870 10 0 DFAERN COc1cc(N)cc(I)c1C(F)(F)F ZINC000575727171 430097287 /nfs/dbraw/zinc/09/72/87/430097287.db2.gz COIALBLKAMOYEL-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN Cc1ccc(I)c(N)c1Br ZINC000575719811 430097433 /nfs/dbraw/zinc/09/74/33/430097433.db2.gz ABENSQHTXPYTQQ-UHFFFAOYSA-N 0 0 311.948 2.944 10 0 DFAERN Nc1cc(I)c(C(F)(F)F)cc1O ZINC000575727879 430097942 /nfs/dbraw/zinc/09/79/42/430097942.db2.gz IHKTVJIMKHMELN-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN Nc1ccc(O)c(C(F)(F)F)c1I ZINC000575728285 430098051 /nfs/dbraw/zinc/09/80/51/430098051.db2.gz MLYCZYZJBZVXAC-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN COC(=O)Cc1cc(N)c(Br)c(Br)c1 ZINC000575728716 430098162 /nfs/dbraw/zinc/09/81/62/430098162.db2.gz FOOADMHDANGXOO-UHFFFAOYSA-N 0 0 322.984 2.509 10 0 DFAERN COc1ccc(C(F)(F)F)c(I)c1N ZINC000575729133 430098649 /nfs/dbraw/zinc/09/86/49/430098649.db2.gz ZCYXKMXDQSEEHA-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN COC(=O)c1cc(N)cc(OC(F)(F)F)c1OC(F)(F)F ZINC000575730279 430098894 /nfs/dbraw/zinc/09/88/94/430098894.db2.gz MAWXMVYIWIXLLD-UHFFFAOYSA-N 0 0 319.157 2.853 10 0 DFAERN O=C(c1ccoc1)N1CCCC[C@@H]1c1nnc(-c2ccncc2)[nH]1 ZINC000575313062 430078631 /nfs/dbraw/zinc/07/86/31/430078631.db2.gz YNYZVTSHJIGRIJ-CQSZACIVSA-N 0 0 323.356 2.827 10 0 DFAERN CCN1C(=O)CC[C@@]2(C(=O)NCc3ccc(C)o3)CCCC=C12 ZINC000575317056 430078847 /nfs/dbraw/zinc/07/88/47/430078847.db2.gz QSZODSSONMTLDT-SFHVURJKSA-N 0 0 316.401 2.901 10 0 DFAERN COC(=O)c1cc(Cl)ccc1C(=O)C1CCN(C(C)=O)CC1 ZINC000575362006 430079082 /nfs/dbraw/zinc/07/90/82/430079082.db2.gz UGLOVSPRNOMAOC-UHFFFAOYSA-N 0 0 323.776 2.568 10 0 DFAERN COC(=O)Cc1c(Br)c(N)ccc1C(F)(F)F ZINC000575380309 430079739 /nfs/dbraw/zinc/07/97/39/430079739.db2.gz WPSQIUPZWGNHLP-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN COC(=O)Cc1cc(N)c(C(F)(F)F)c(Br)c1 ZINC000575380299 430079768 /nfs/dbraw/zinc/07/97/68/430079768.db2.gz WFOVNBJCWYNJRP-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN COC(=O)c1ccc(Br)c(N)c1OC(F)(F)F ZINC000575380482 430080162 /nfs/dbraw/zinc/08/01/62/430080162.db2.gz AKYDBABAHIEROT-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN COC(=O)c1ccc(N)c(OC(F)(F)F)c1Br ZINC000575381049 430080581 /nfs/dbraw/zinc/08/05/81/430080581.db2.gz MKIRZJOQLSCWHO-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN COC(=O)c1cc(N)cc(C(F)(F)F)c1OC(F)(F)F ZINC000575639018 430087104 /nfs/dbraw/zinc/08/71/04/430087104.db2.gz YZZRTPBQPPDGHD-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN COC(=O)c1cc(N)c(C(F)(F)F)cc1OC(F)(F)F ZINC000575638468 430087262 /nfs/dbraw/zinc/08/72/62/430087262.db2.gz TZABCMMHDYLCHK-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN N#Cc1c(I)cc(C=O)cc1C(F)F ZINC000575642350 430087293 /nfs/dbraw/zinc/08/72/93/430087293.db2.gz ACEGNWQPTNDISZ-UHFFFAOYSA-N 0 0 307.037 2.913 10 0 DFAERN COC(=O)c1c(=O)[nH]c2cccc3c2c1-c1ccccc1C3=O ZINC000006088454 277147719 /nfs/dbraw/zinc/14/77/19/277147719.db2.gz AJWWFAREORYIOL-UHFFFAOYSA-N 0 0 305.289 2.526 10 0 DFAERN COc1cccc(-c2nnc3n2NC(C(F)(F)F)=CS3)c1 ZINC000032604244 278006277 /nfs/dbraw/zinc/00/62/77/278006277.db2.gz FKDLOBBCROMGOH-UHFFFAOYSA-N 0 0 314.292 2.826 10 0 DFAERN Cc1noc2ncc(C(=O)N3C[C@@]4(CCCO4)[C@@H]3C(C)C)cc12 ZINC000329345133 293989539 /nfs/dbraw/zinc/98/95/39/293989539.db2.gz UOJJPXIGDKCBQB-YOEHRIQHSA-N 0 0 315.373 2.561 10 0 DFAERN COc1ccc([C@@H](C)[N@H+](C)[C@@H](C)C(=O)[O-])c(Br)c1 ZINC000263402300 295204862 /nfs/dbraw/zinc/20/48/62/295204862.db2.gz INGWKGMSMWIDCY-BDAKNGLRSA-N 0 0 316.195 2.924 10 0 DFAERN COc1cccc([C@H]2CNCCN2C(=O)OC(C)(C)C)c1OC ZINC000095752225 295327882 /nfs/dbraw/zinc/32/78/82/295327882.db2.gz MDYSNLCINXRXEJ-CYBMUJFWSA-N 0 0 322.405 2.585 10 0 DFAERN N[C@H](c1ccc(F)cc1I)C(F)(F)F ZINC000072196112 295332518 /nfs/dbraw/zinc/33/25/18/295332518.db2.gz DUOHMZASLWJVEP-SSDOTTSWSA-N 0 0 319.039 2.992 10 0 DFAERN N[C@H](c1cccc(I)c1)C(F)(F)F ZINC000072195993 295332613 /nfs/dbraw/zinc/33/26/13/295332613.db2.gz BEGKEUVSRWPYRT-SSDOTTSWSA-N 0 0 301.049 2.853 10 0 DFAERN Nc1cccc2c1CCCN2C(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000238062348 295363951 /nfs/dbraw/zinc/36/39/51/295363951.db2.gz YPNFXGHGUNWDML-UHFFFAOYSA-N 0 0 321.380 2.747 10 0 DFAERN Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1C[C@]2(CCCO2)[C@@H]1C(C)C ZINC000329357531 302521374 /nfs/dbraw/zinc/52/13/74/302521374.db2.gz ZWZRXIASTJXOKN-OCBCSQNSSA-N 0 0 319.449 2.936 10 0 DFAERN Cc1noc(C)c1C(C)(C)C(=O)N1C[C@]2(CCCO2)[C@H]1C(C)C ZINC000329465897 302838363 /nfs/dbraw/zinc/83/83/63/302838363.db2.gz RPSHUJVGGQCDAJ-CRAIPNDOSA-N 0 0 320.433 2.985 10 0 DFAERN C[C@H](C[C@@H]1CCCO1)NC(=O)N[C@H]1CCO[C@@H]1c1ccccc1 ZINC000332951415 316292229 /nfs/dbraw/zinc/29/22/29/316292229.db2.gz ZFJQQBNZFKAEMX-BSWAZPDLSA-N 0 0 318.417 2.773 10 0 DFAERN Cc1ccc2c(c1)[C@]1(CCN(C(=O)OC(C)(C)C)C1)C(=O)N2 ZINC000299888923 334258614 /nfs/dbraw/zinc/25/86/14/334258614.db2.gz APYOIITVTMBMET-QGZVFWFLSA-N 0 0 302.374 2.826 10 0 DFAERN CC(C)(CO)[C@H](O)C(=O)NCCCCCCCc1ccccc1 ZINC000584600064 337370676 /nfs/dbraw/zinc/37/06/76/337370676.db2.gz ISEPXGDSZHODRY-QGZVFWFLSA-N 0 0 321.461 2.675 10 0 DFAERN O=C1C[C@H]2CC(=O)NC[C@@H]2N1C(c1ccccc1)c1ccccc1 ZINC000584619746 337370824 /nfs/dbraw/zinc/37/08/24/337370824.db2.gz AXTNQKDOGKZYPV-SJORKVTESA-N 0 0 320.392 2.513 10 0 DFAERN O=C(NC(=O)Oc1ccccc1)NC(=S)c1ccccc1 ZINC000584600884 337370829 /nfs/dbraw/zinc/37/08/29/337370829.db2.gz LRMSRUSLPJAKIO-UHFFFAOYSA-N 0 0 300.339 2.860 10 0 DFAERN CC[C@H](C)CN1c2ccc(NS(C)(=O)=O)cc2CC1=S ZINC000584605334 337371431 /nfs/dbraw/zinc/37/14/31/337371431.db2.gz KPPUCUXWKCNOCV-JTQLQIEISA-N 0 0 312.460 2.794 10 0 DFAERN O=C(c1nn2cccnc2c1-c1cccc(Cl)c1)N1CCC1 ZINC000584606104 337371740 /nfs/dbraw/zinc/37/17/40/337371740.db2.gz NUECAWJGEHDJHX-UHFFFAOYSA-N 0 0 312.760 2.896 10 0 DFAERN O=Cc1cnc2[nH]cc(I)c2c1Cl ZINC000584620053 337371806 /nfs/dbraw/zinc/37/18/06/337371806.db2.gz APRAJPDJGQITTL-UHFFFAOYSA-N 0 0 306.490 2.633 10 0 DFAERN COC(=O)C(=C(C)O)c1ccc(Cl)cc1Br ZINC000584606868 337371833 /nfs/dbraw/zinc/37/18/33/337371833.db2.gz HKQVWRWZGWEKHI-SNVBAGLBSA-N 0 0 305.555 2.948 10 0 DFAERN NC(=O)c1ccc(Br)c2cc(C3=CCOCC3)[nH]c21 ZINC000584619040 337373271 /nfs/dbraw/zinc/37/32/71/337373271.db2.gz BIGUVSYVNVSXSN-UHFFFAOYSA-N 0 0 321.174 2.833 10 0 DFAERN COc1ncc(-c2cc(N)ccc2C)cc1C1(CF)COC1 ZINC000584592625 337373569 /nfs/dbraw/zinc/37/35/69/337373569.db2.gz SZNNVLWWHNODBC-UHFFFAOYSA-N 0 0 302.349 2.885 10 0 DFAERN OCc1c(F)cc(OCCCO[C@H]2CCCCO2)cc1F ZINC000584595707 337374039 /nfs/dbraw/zinc/37/40/39/337374039.db2.gz DCMWBHOYWHWPDN-HNNXBMFYSA-N 0 0 302.317 2.769 10 0 DFAERN Cn1ccc2cc(-c3ccc([C@@]4(C)CCNC4=O)c(=O)[nH]3)ccc21 ZINC000584621994 337374970 /nfs/dbraw/zinc/37/49/70/337374970.db2.gz KCJVCZQOVNFXDJ-LJQANCHMSA-N 0 0 321.380 2.724 10 0 DFAERN CCCCN1c2ccc(N(C)S(=O)(=O)C(C)C)cc2CC1=O ZINC000584627451 337376163 /nfs/dbraw/zinc/37/61/63/337376163.db2.gz PTAVVNQQHKWUCQ-UHFFFAOYSA-N 0 0 324.446 2.550 10 0 DFAERN CC(C)(C)OC(=O)N[C@H]1CC[C@H](Oc2ncccc2N)CC1 ZINC000584651731 337380971 /nfs/dbraw/zinc/38/09/71/337380971.db2.gz UAUWJIROGSFAGQ-HAQNSBGRSA-N 0 0 307.394 2.879 10 0 DFAERN O=C1Nc2nccnc2C(=O)C1c1ccccc1OC(F)F ZINC000584652948 337381101 /nfs/dbraw/zinc/38/11/01/337381101.db2.gz XKHJKNIFMJDRND-UHFFFAOYSA-N 0 0 305.240 2.704 10 0 DFAERN CC(C)(C(=O)Oc1ccccc1)S(=O)(=O)Oc1ccccc1 ZINC000584652246 337381148 /nfs/dbraw/zinc/38/11/48/337381148.db2.gz BKWYDEARBIXCNA-UHFFFAOYSA-N 0 0 320.366 2.779 10 0 DFAERN CSCC[C@H](CO)NC(=O)c1cc(C)nc2ccc(F)cc21 ZINC000504359570 340145711 /nfs/dbraw/zinc/14/57/11/340145711.db2.gz NBUKXSJPQKARKZ-GFCCVEGCSA-N 0 0 322.405 2.526 10 0 DFAERN Cc1noc([C@@H]2CCN(C(=O)[C@H](c3ccncc3)C(C)C)C2)n1 ZINC000329200982 534457454 /nfs/dbraw/zinc/45/74/54/534457454.db2.gz VMDJWCMULVYPLJ-CABCVRRESA-N 0 0 314.389 2.529 10 0 DFAERN Cc1noc2ncc(C(=O)N3C[C@]4(CCCO4)[C@@H]3C(C)C)cc12 ZINC000329345131 534490119 /nfs/dbraw/zinc/49/01/19/534490119.db2.gz UOJJPXIGDKCBQB-WMLDXEAASA-N 0 0 315.373 2.561 10 0 DFAERN CCOc1cc(C2N=NC(=S)N2)cc(OCC)c1OCC ZINC000026473668 520613082 /nfs/dbraw/zinc/61/30/82/520613082.db2.gz DTYYWOFPURKEMQ-UHFFFAOYSA-N 0 0 309.391 2.957 10 0 DFAERN O=C(NCc1nc2c(s1)CCCC2)c1ccc2cc[nH]c2n1 ZINC000329284268 534701669 /nfs/dbraw/zinc/70/16/69/534701669.db2.gz NTJXKRUURMTEBV-UHFFFAOYSA-N 0 0 312.398 2.828 10 0 DFAERN C[C@@H](CC(=O)Nc1cnc(C(C)(C)C)nc1)N1CCCCC1=O ZINC000189247528 524388120 /nfs/dbraw/zinc/38/81/20/524388120.db2.gz BDVNDMAINDEIJP-LBPRGKRZSA-N 0 0 318.421 2.504 10 0 DFAERN COc1cc(O)c2c(c1)O[C@@H](c1ccc(OC)c(O)c1)CC2=O ZINC000001559232 560124699 /nfs/dbraw/zinc/12/46/99/560124699.db2.gz LWBHKKLWSUFUNZ-OAHLLOKOSA-N 0 0 316.309 2.822 10 0 endogenous,in-man DFAERN COc1cc(OC)c2c(c1)OC[C@H](c1ccc(O)cc1O)C2 ZINC000000899875 560179398 /nfs/dbraw/zinc/17/93/98/560179398.db2.gz ITRZCICEVGLQFO-SNVBAGLBSA-N 0 0 302.326 2.834 10 0 in-vitro DFAERN COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)CC2=O ZINC000002030111 560185951 /nfs/dbraw/zinc/18/59/51/560185951.db2.gz QZJVBGCZOLNWHW-AWEZNQCLSA-N 0 0 316.309 2.822 10 0 biogenic,in-vitro DFAERN COc1ccc([C@H](C)[NH2+]CCCC(=O)[O-])cc1Br ZINC000037417774 597245302 /nfs/dbraw/zinc/24/53/02/597245302.db2.gz PPCGLZIPQVKJRW-VIFPVBQESA-N 0 0 316.195 2.973 10 0 DFAERN O=C([O-])[C@H]([NH2+]C[C@@H]1CCCO1)c1ccccc1C(F)(F)F ZINC000037956838 599791249 /nfs/dbraw/zinc/79/12/49/599791249.db2.gz VJHATSDZPXSKDG-JOYOIKCWSA-N 0 0 303.280 2.600 10 0 DFAERN CC(C)C[NH2+][C@@](C)(C(=O)[O-])c1cccc(Br)c1 ZINC000037965344 600079503 /nfs/dbraw/zinc/07/95/03/600079503.db2.gz UFWLMQKHQBBFJO-CYBMUJFWSA-N 0 0 300.196 2.995 10 0 DFAERN CC(C)C[NH2+][C@](C)(C(=O)[O-])c1cccc(Br)c1 ZINC000037965343 600079718 /nfs/dbraw/zinc/07/97/18/600079718.db2.gz UFWLMQKHQBBFJO-ZDUSSCGKSA-N 0 0 300.196 2.995 10 0 DFAERN Cc1ccccc1CNC(=O)c1cc(=O)n(C)c2ccccc12 ZINC000074715037 185011626 /nfs/dbraw/zinc/01/16/26/185011626.db2.gz FAXIMIFYGOBEIC-UHFFFAOYSA-N 0 0 306.365 2.777 10 0 DFAERN CN1CCN(C(=O)[C@@H](Cc2ccccc2)c2ccccc2)CC1 ZINC000095553163 185379559 /nfs/dbraw/zinc/37/95/59/185379559.db2.gz AMEZAJPSLZEMQP-IBGZPJMESA-N 0 0 308.425 2.787 10 0 DFAERN O=C(NCc1ncc(C(F)(F)F)cn1)OCc1ccccc1 ZINC000095642571 185382894 /nfs/dbraw/zinc/38/28/94/185382894.db2.gz HVIMXAUIBQNOCN-UHFFFAOYSA-N 0 0 311.263 2.922 10 0 DFAERN CC(C)(C)OC(=O)NCc1cc(C=O)nc(C(F)(F)F)c1 ZINC000095767007 185384016 /nfs/dbraw/zinc/38/40/16/185384016.db2.gz HVBVGYXUHWEHSZ-UHFFFAOYSA-N 0 0 304.268 2.938 10 0 DFAERN CCOc1oc(C(=O)N[C@H]2CCOC3(CCCCC3)C2)nc1C ZINC000330205983 231744741 /nfs/dbraw/zinc/74/47/41/231744741.db2.gz CVDUJIDVGBYKSZ-ZDUSSCGKSA-N 0 0 322.405 2.993 10 0 DFAERN Cc1noc(C)c1-c1cc(N)c(=O)n(Cc2ccsc2)c1 ZINC000219296229 398346524 /nfs/dbraw/zinc/34/65/24/398346524.db2.gz JBKWLVDNRFQXTN-UHFFFAOYSA-N 0 0 301.371 2.812 10 0 DFAERN NC1=NC(=O)N(Cc2ccccc2)[C@H]1c1ncc(Cl)s1 ZINC000223346185 398347681 /nfs/dbraw/zinc/34/76/81/398347681.db2.gz SWBDSEMFLHXNHM-SNVBAGLBSA-N 0 0 306.778 2.831 10 0 DFAERN COc1ccc([C@]2(C)N(O)[C@H](C)C(c3ccccc3)=[N+]2[O-])cc1 ZINC000225403043 398348296 /nfs/dbraw/zinc/34/82/96/398348296.db2.gz VGNXZUJVFSLWTM-FZKQIMNGSA-N 0 0 313.377 2.852 10 0 DFAERN CCC1=[N+]([O-])[C@](C)(C(C)N=Nc2ccccc2)N(O)C1(C)C ZINC000225385835 398348327 /nfs/dbraw/zinc/34/83/27/398348327.db2.gz MALYTAZHTKHNMD-BQGMYUGNSA-N 0 0 305.402 2.927 10 0 DFAERN O=C(C[C@H]1CCCCNC1=O)N1CCOc2cccc(F)c2C1 ZINC000328674200 231300414 /nfs/dbraw/zinc/30/04/14/231300414.db2.gz JRDXHSNJVZDODK-GFCCVEGCSA-N 0 0 320.364 2.693 10 0 DFAERN Cc1cc(C(F)(F)F)c(S(N)(=O)=O)c(C(F)(F)F)c1 ZINC000514280338 398356806 /nfs/dbraw/zinc/35/68/06/398356806.db2.gz IGUMAXKTCQHBQC-UHFFFAOYSA-N 0 0 307.215 2.680 10 0 DFAERN NNc1ccnc2c(I)cc(Cl)cc12 ZINC000232223124 398358126 /nfs/dbraw/zinc/35/81/26/398358126.db2.gz OIFZCGVTURQLQL-UHFFFAOYSA-N 0 0 319.533 2.778 10 0 DFAERN C[C@@H](O)CNc1ccc(Cl)cc1I ZINC000232244346 398358292 /nfs/dbraw/zinc/35/82/92/398358292.db2.gz IVBWMWUKNSPSFR-ZCFIWIBFSA-N 0 0 311.550 2.737 10 0 DFAERN Cc1nnc([C@H]2CCCCN2C(=O)c2cc(C)cc3cn[nH]c32)[nH]1 ZINC000328695156 231311071 /nfs/dbraw/zinc/31/10/71/231311071.db2.gz SYRRFUXMDBTSRY-CQSZACIVSA-N 0 0 324.388 2.665 10 0 DFAERN CC1(NC(=O)c2ccc(F)cc2I)CC1 ZINC000227597404 398352893 /nfs/dbraw/zinc/35/28/93/398352893.db2.gz JURCODYAAQQDJJ-UHFFFAOYSA-N 0 0 319.117 2.713 10 0 DFAERN Cc1cc([C@@H]2CCCN2C(=O)C[C@H]2CCCCNC2=O)on1 ZINC000329263947 231484681 /nfs/dbraw/zinc/48/46/81/231484681.db2.gz ZYRINFWGUFUNFZ-OLZOCXBDSA-N 0 0 305.378 2.793 10 0 DFAERN COc1ncc(I)cc1OC(F)(F)F ZINC000238416392 398377408 /nfs/dbraw/zinc/37/74/08/398377408.db2.gz QOCDAIHMZMOCLI-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN COc1cnc(OC(F)(F)F)cc1I ZINC000238342438 398377444 /nfs/dbraw/zinc/37/74/44/398377444.db2.gz NQCSFOHSFHAYPV-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN CCOC(=O)Cc1ccc(C)c(I)c1 ZINC000238259208 398377775 /nfs/dbraw/zinc/37/77/75/398377775.db2.gz ZSIVWRHLEIRKGF-UHFFFAOYSA-N 0 0 304.127 2.705 10 0 DFAERN Fc1cnc(OC(F)(F)F)cc1I ZINC000238584404 398378370 /nfs/dbraw/zinc/37/83/70/398378370.db2.gz MBSIACSOHNJAHD-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN CCOC(=O)c1c(CO)csc1NC(=O)OC(C)(C)C ZINC000090464036 185298004 /nfs/dbraw/zinc/29/80/04/185298004.db2.gz RXTQNEAXBKTRJY-UHFFFAOYSA-N 0 0 301.364 2.764 10 0 DFAERN CN(CCCN(C)C(=O)c1cccc(N)c1)C(=O)OC(C)(C)C ZINC000584643729 398396207 /nfs/dbraw/zinc/39/62/07/398396207.db2.gz HSDBGKWAFMQVJK-UHFFFAOYSA-N 0 0 321.421 2.598 10 0 DFAERN Cc1cc(I)c(O[C@@H]2CCCCO2)cn1 ZINC000585681294 398440124 /nfs/dbraw/zinc/44/01/24/398440124.db2.gz RDCPVFTYYHIQKM-LLVKDONJSA-N 0 0 319.142 2.900 10 0 DFAERN O=S(=O)(CCCC(F)(F)F)Nc1cccnc1Cl ZINC000226508748 201782034 /nfs/dbraw/zinc/78/20/34/201782034.db2.gz RNHQVEZJVKGKSI-UHFFFAOYSA-N 0 0 302.705 2.819 10 0 DFAERN COC(=O)[C@H](C)Nc1cccc(I)c1C ZINC000300764687 398493544 /nfs/dbraw/zinc/49/35/44/398493544.db2.gz BVROOYSLMWPEGA-QMMMGPOBSA-N 0 0 319.142 2.573 10 0 DFAERN CC(C)[C@@H](O)CNc1cccc(I)c1 ZINC000300878045 398493581 /nfs/dbraw/zinc/49/35/81/398493581.db2.gz MGZZUPZGUSMCFI-NSHDSACASA-N 0 0 305.159 2.720 10 0 DFAERN C[C@@H]1CC[C@H]1NS(=O)(=O)c1cc(Br)cs1 ZINC000307255231 398510945 /nfs/dbraw/zinc/51/09/45/398510945.db2.gz ZEYVJAQJYJVHJI-HTRCEHHLSA-N 0 0 310.238 2.587 10 0 DFAERN NC(=O)c1c(Cl)cc(I)cc1Cl ZINC000307482274 398511695 /nfs/dbraw/zinc/51/16/95/398511695.db2.gz LXCUEUXKUFCZAW-UHFFFAOYSA-N 0 0 315.925 2.697 10 0 DFAERN COC(=O)/C=C\c1ncc(Br)cc1Br ZINC000308385439 398512786 /nfs/dbraw/zinc/51/27/86/398512786.db2.gz HIHDBAHHVHVLQJ-IHWYPQMZSA-N 0 0 320.968 2.793 10 0 DFAERN COC(=O)c1c(Br)cncc1OC(F)(F)F ZINC000309515904 398513538 /nfs/dbraw/zinc/51/35/38/398513538.db2.gz USPGXHFXGDKWIW-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN CCN(CCc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000033634524 398545924 /nfs/dbraw/zinc/54/59/24/398545924.db2.gz BWNNWJCTSHDCDW-UHFFFAOYSA-N 0 0 324.833 2.988 10 0 DFAERN CCOC(=O)CCc1ccc(I)cc1 ZINC000034623131 398548385 /nfs/dbraw/zinc/54/83/85/398548385.db2.gz DFCMAJHJFMODLG-UHFFFAOYSA-N 0 0 304.127 2.787 10 0 DFAERN CCC[C@H](CO)Nc1nc(C)nc(Nc2ccc(C)cc2)n1 ZINC000034422115 398548086 /nfs/dbraw/zinc/54/80/86/398548086.db2.gz JQNNPLWWUZUSGS-CQSZACIVSA-N 0 0 301.394 2.805 10 0 DFAERN CN(C)C(=O)C[S@](=O)Cc1ccc(-c2ccccc2)cc1 ZINC000034639805 398548249 /nfs/dbraw/zinc/54/82/49/398548249.db2.gz MPNYACFMSMENCK-NRFANRHFSA-N 0 0 301.411 2.691 10 0 DFAERN CCCCn1c(=O)oc(=O)c2cc(Br)cc(C)c21 ZINC000033494463 398545208 /nfs/dbraw/zinc/54/52/08/398545208.db2.gz YGLGPABSQHHJJX-UHFFFAOYSA-N 0 0 312.163 2.826 10 0 DFAERN CS(=O)(=O)OCCCNc1ccnc2cc(Cl)ccc21 ZINC000035034062 398549521 /nfs/dbraw/zinc/54/95/21/398549521.db2.gz YMVQMNLQQOZBLF-UHFFFAOYSA-N 0 0 314.794 2.666 10 0 DFAERN NC(=O)C[S@](=O)Cc1ccc(Oc2ccccc2Cl)cc1 ZINC000034640192 398548756 /nfs/dbraw/zinc/54/87/56/398548756.db2.gz UXYIKXIZKXRBKQ-NRFANRHFSA-N 0 0 323.801 2.866 10 0 DFAERN CCOC(=O)/C=C/c1cccc(I)c1 ZINC000034574308 398548793 /nfs/dbraw/zinc/54/87/93/398548793.db2.gz YCISVIBSKPOXRF-VOTSOKGWSA-N 0 0 302.111 2.868 10 0 DFAERN CCOC(=O)C(C(=O)OCC)[C@H](C)c1ccc(F)c(F)c1 ZINC000036430688 398553214 /nfs/dbraw/zinc/55/32/14/398553214.db2.gz XPGQLHZBADCDKP-SECBINFHSA-N 0 0 300.301 2.811 10 0 DFAERN CC1=C(C(=O)OCC(C)C)CC(C(=O)OCC(C)C)=C(C)N1 ZINC000039189160 398558074 /nfs/dbraw/zinc/55/80/74/398558074.db2.gz NPOFKBXTKACSQY-UHFFFAOYSA-N 0 0 309.406 2.926 10 0 DFAERN NC(=S)[C@@H](C1CCCCC1)N1C(=O)c2ccccc2C1=O ZINC000040365660 398561659 /nfs/dbraw/zinc/56/16/59/398561659.db2.gz XHHGRKHUVJKMLN-CYBMUJFWSA-N 0 0 302.399 2.518 10 0 DFAERN O[C@H]1CCN(c2nccn3nc(-c4cccc(Cl)c4)cc23)C1 ZINC000070459352 190898127 /nfs/dbraw/zinc/89/81/27/190898127.db2.gz QMWLMZDFBHMESL-ZDUSSCGKSA-N 0 0 314.776 2.621 10 0 DFAERN CC[C@@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(N)=S ZINC000070579224 190907433 /nfs/dbraw/zinc/90/74/33/190907433.db2.gz YQFYXISVJFYOAG-SNVBAGLBSA-N 0 0 305.230 2.717 10 0 DFAERN Clc1cccnc1-n1cc(I)cn1 ZINC000070679758 398595192 /nfs/dbraw/zinc/59/51/92/398595192.db2.gz DXZMYTRZZWOLAM-UHFFFAOYSA-N 0 0 305.506 2.525 10 0 DFAERN O=C(Cn1ccsc1=O)c1ccc(Br)s1 ZINC000070914695 398602908 /nfs/dbraw/zinc/60/29/08/398602908.db2.gz FCVCZXIFZABHNI-UHFFFAOYSA-N 0 0 304.190 2.617 10 0 DFAERN CC(C)(C)NC(=O)N1CCC(CNC(=O)CC2CCCC2)CC1 ZINC000043978101 398633962 /nfs/dbraw/zinc/63/39/62/398633962.db2.gz YIXNPXMAZHDMOA-UHFFFAOYSA-N 0 0 323.481 2.903 10 0 DFAERN CC(C)(C)CC(=O)N[C@H]1CCCC[C@@H]1N1C(=O)CSC1=O ZINC000044449420 398644570 /nfs/dbraw/zinc/64/45/70/398644570.db2.gz GRAFPRCUYTYWAG-QWRGUYRKSA-N 0 0 312.435 2.545 10 0 DFAERN COc1ccc(OC)c(C(=O)c2cc(OC)cc(OC)c2)c1 ZINC000095916704 398657481 /nfs/dbraw/zinc/65/74/81/398657481.db2.gz VDJYAXMBVPZQPP-UHFFFAOYSA-N 0 0 302.326 2.952 10 0 DFAERN N#Cc1cc(Cl)nc2c1ccn2S(=O)(=O)c1ccccc1 ZINC000096321146 398659355 /nfs/dbraw/zinc/65/93/55/398659355.db2.gz DJVBRCCBOQUWSB-UHFFFAOYSA-N 0 0 317.757 2.798 10 0 DFAERN COc1cc2[nH]cc(I)c2nc1Cl ZINC000096320731 398659401 /nfs/dbraw/zinc/65/94/01/398659401.db2.gz AJULFRBZVCPHBC-UHFFFAOYSA-N 0 0 308.506 2.830 10 0 DFAERN COC(=O)c1ccc(OC(F)(F)F)c(Br)n1 ZINC000381575580 398660268 /nfs/dbraw/zinc/66/02/68/398660268.db2.gz YGGREQAXQVJRJP-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN CCOc1ccc2nc(C(=O)NCc3cc(C)ccc3C)cn2n1 ZINC000097938858 398669732 /nfs/dbraw/zinc/66/97/32/398669732.db2.gz IYJCXRZXUISUHB-UHFFFAOYSA-N 0 0 324.384 2.675 10 0 DFAERN O=C(c1c[nH]c2ccccc12)N1CC[C@H](Nc2cccnc2)C1 ZINC000097942274 398669785 /nfs/dbraw/zinc/66/97/85/398669785.db2.gz KEVXEYHDPCKRPP-AWEZNQCLSA-N 0 0 306.369 2.890 10 0 DFAERN O=c1[nH]c(NCc2ccco2)nc2nccc(-c3cccnc3)c12 ZINC000072440997 191168016 /nfs/dbraw/zinc/16/80/16/191168016.db2.gz IECBHACXKFZQIX-UHFFFAOYSA-N 0 0 319.324 2.585 10 0 DFAERN Cc1nc(N2CC=CCC2)ncc1C(=O)NC1CCCCC1 ZINC000072466548 191174762 /nfs/dbraw/zinc/17/47/62/191174762.db2.gz LRVOORXKPZNEIA-UHFFFAOYSA-N 0 0 300.406 2.614 10 0 DFAERN CCc1cc(I)cc(C#N)c1C(=O)OC ZINC000396159062 398680006 /nfs/dbraw/zinc/68/00/06/398680006.db2.gz LUXSKVAFKOZPBN-UHFFFAOYSA-N 0 0 315.110 2.512 10 0 DFAERN Cc1ccc(N2C(=O)C[C@H](n3cnc4ccccc43)C2=O)cc1 ZINC000105432105 398692477 /nfs/dbraw/zinc/69/24/77/398692477.db2.gz MCAIZDHDPSPCCY-INIZCTEOSA-N 0 0 305.337 2.849 10 0 DFAERN CCOc1ccc(NC(=O)[C@@H]2NC(=O)C[C@@H]2c2ccccc2)cc1 ZINC000004928705 181174210 /nfs/dbraw/zinc/17/42/10/181174210.db2.gz UWVPSGODTUAAKQ-SJLPKXTDSA-N 0 0 324.380 2.696 10 0 DFAERN Ic1cc(OCc2ccccc2)ncn1 ZINC000113410470 398740322 /nfs/dbraw/zinc/74/03/22/398740322.db2.gz PDQGLTCEJSEULD-UHFFFAOYSA-N 0 0 312.110 2.660 10 0 DFAERN O=c1[nH]c2ccc(Cl)cc2c(=O)n1[C@@H]1CCc2ccccc21 ZINC000073658285 191338340 /nfs/dbraw/zinc/33/83/40/191338340.db2.gz SZZLIXAMQZXIIT-OAHLLOKOSA-N 0 0 312.756 2.879 10 0 DFAERN CSc1nc2[nH]c(=O)n(-c3cccc(C)c3C)c(=O)c2s1 ZINC000073666473 191339743 /nfs/dbraw/zinc/33/97/43/191339743.db2.gz UWHOGGVDNYHUAL-UHFFFAOYSA-N 0 0 319.411 2.887 10 0 DFAERN COc1ccc(-c2nc(-c3ccccc3)cc3n[nH]c(=O)n32)cc1 ZINC000073685916 191341034 /nfs/dbraw/zinc/34/10/34/191341034.db2.gz OMWDHSZILKCCIJ-UHFFFAOYSA-N 0 0 318.336 2.760 10 0 DFAERN Cc1ccc(CS(=O)(=O)N2CCN(C)c3ccccc32)cc1 ZINC000074793329 191361829 /nfs/dbraw/zinc/36/18/29/191361829.db2.gz HVFJDQVAIOUXGI-UHFFFAOYSA-N 0 0 316.426 2.781 10 0 DFAERN CCc1nnc(SCC(=O)OC)c2cc3sccc3n21 ZINC000005131649 181208189 /nfs/dbraw/zinc/20/81/89/181208189.db2.gz ZNPRDOQEPANGBE-UHFFFAOYSA-N 0 0 307.400 2.772 10 0 DFAERN COc1ccc(OC)c(NC(=O)c2ccc(OC(C)=O)cc2)c1 ZINC000005378863 181236616 /nfs/dbraw/zinc/23/66/16/181236616.db2.gz RDVIYMANJPZBBQ-UHFFFAOYSA-N 0 0 315.325 2.881 10 0 DFAERN CC(C)(C)[C@@](O)(COc1ccc(Cl)cc1)Cn1cncn1 ZINC000005354882 181233726 /nfs/dbraw/zinc/23/37/26/181233726.db2.gz OCQPZTCGZAFWSG-HNNXBMFYSA-N 0 0 309.797 2.788 10 0 in-man DFAERN CC[C@@H](CO)Nc1nc(C(F)(F)F)nc2cc(OC)ccc21 ZINC000005610467 181263359 /nfs/dbraw/zinc/26/33/59/181263359.db2.gz OHBIUNDKYOINSZ-QMMMGPOBSA-N 0 0 315.295 2.840 10 0 DFAERN Cc1ccc(OCC(=O)OC(C)(C)C)c(Br)n1 ZINC000128494212 398829440 /nfs/dbraw/zinc/82/94/40/398829440.db2.gz ZNMHLVJHDPKIRH-UHFFFAOYSA-N 0 0 302.168 2.873 10 0 DFAERN Brc1cnc(N[C@H]2CCOC2)c(Br)c1 ZINC000132526482 398857122 /nfs/dbraw/zinc/85/71/22/398857122.db2.gz NGPPKLPJRWCVCX-ZETCQYMHSA-N 0 0 322.000 2.807 10 0 DFAERN C[C@@]12C[C@@H](O)CC(C)(C)[C@]1(/C=C/I)O2 ZINC000138342674 398877826 /nfs/dbraw/zinc/87/78/26/398877826.db2.gz KHCZIWDDSWRCJO-NYIKTPFZSA-N 0 0 308.159 2.644 10 0 DFAERN NC(=O)Nc1sc2c(c1C(N)=O)CCc1c(Cl)cccc1-2 ZINC000137059852 398875751 /nfs/dbraw/zinc/87/57/51/398875751.db2.gz HLSRNWPOGWOPRX-UHFFFAOYSA-N 0 0 321.789 2.757 10 0 DFAERN COc1ccc(Cn2cc(Br)c(C)c(N)c2=O)cc1 ZINC000139612387 398884548 /nfs/dbraw/zinc/88/45/48/398884548.db2.gz XMJRENJKGWWBFN-UHFFFAOYSA-N 0 0 323.190 2.558 10 0 DFAERN O=C(NC[C@H]1CCCCO1)N1CCC(Oc2ccccc2)CC1 ZINC000140415302 398890648 /nfs/dbraw/zinc/89/06/48/398890648.db2.gz KAAZWGWZBJRDBZ-QGZVFWFLSA-N 0 0 318.417 2.809 10 0 DFAERN O=C([O-])c1ccc(C[NH2+]C[C@H]2COC3(CCCCCC3)O2)cc1 ZINC000263408410 295990135 /nfs/dbraw/zinc/99/01/35/295990135.db2.gz KONXCUSYTPRTTF-INIZCTEOSA-N 0 0 319.401 2.940 10 0 DFAERN Cc1c(I)cnn1Cc1ccccc1O ZINC000144501377 398906399 /nfs/dbraw/zinc/90/63/99/398906399.db2.gz SLIURCCXSHJVHR-UHFFFAOYSA-N 0 0 314.126 2.550 10 0 DFAERN Clc1nccnc1NC1CN(c2ccc3ccccc3n2)C1 ZINC000146323226 398909660 /nfs/dbraw/zinc/90/96/60/398909660.db2.gz OTGZYWRLRUCWJT-UHFFFAOYSA-N 0 0 311.776 2.979 10 0 DFAERN Cn1ncc(I)c1Oc1ccccc1 ZINC000146660405 398910053 /nfs/dbraw/zinc/91/00/53/398910053.db2.gz YQRKWRYXMMDZBW-UHFFFAOYSA-N 0 0 300.099 2.817 10 0 DFAERN COc1cccc2c1CCc1c-2sc(NC(C)=O)c1C(N)=O ZINC000146078676 398909054 /nfs/dbraw/zinc/90/90/54/398909054.db2.gz VSPSKBAHZPOFCR-UHFFFAOYSA-N 0 0 316.382 2.580 10 0 DFAERN COC(=O)c1cncc(Oc2ncc(Cl)cc2[N+](=O)[O-])c1 ZINC000146839222 398910759 /nfs/dbraw/zinc/91/07/59/398910759.db2.gz QGQRTQMGXHZQFH-UHFFFAOYSA-N 0 0 309.665 2.617 10 0 DFAERN Nc1ccc(Oc2ccnc3[nH]c(=O)cnc23)c(Cl)c1Cl ZINC000148241878 398915404 /nfs/dbraw/zinc/91/54/04/398915404.db2.gz IISZPWSPJQKVAX-UHFFFAOYSA-N 0 0 323.139 2.999 10 0 DFAERN COc1ccc([C@H](O)c2ccc3c(c2)OCCO3)cc1OC ZINC000148974012 398916644 /nfs/dbraw/zinc/91/66/44/398916644.db2.gz NZPSARSHZJRBBA-KRWDZBQOSA-N 0 0 302.326 2.557 10 0 DFAERN CCOC(=O)Nc1c(C(=O)OCC)cnn1-c1ccccc1 ZINC000006047620 181307901 /nfs/dbraw/zinc/30/79/01/181307901.db2.gz PRWQLJVNUJDHNS-UHFFFAOYSA-N 0 0 303.318 2.617 10 0 DFAERN O=[S@@](Cc1cccs1)c1ncc(Br)cn1 ZINC000006093609 181312090 /nfs/dbraw/zinc/31/20/90/181312090.db2.gz YFCSMQKDQMKSCX-OAHLLOKOSA-N 0 0 303.206 2.608 10 0 DFAERN Fc1cccc(F)c1Cc1nnc(I)o1 ZINC000157909880 398956373 /nfs/dbraw/zinc/95/63/73/398956373.db2.gz ILDMUDODMYIRGR-UHFFFAOYSA-N 0 0 322.052 2.543 10 0 DFAERN C[C@H]1CCC[C@H](n2ncc(I)cc2=O)C1 ZINC000158586172 398958178 /nfs/dbraw/zinc/95/81/78/398958178.db2.gz BBWMXNXBQRKGDE-WPRPVWTQSA-N 0 0 318.158 2.599 10 0 DFAERN Cc1cc(C)cc([C@@H]2CCN(C(=O)c3cnn4ccncc34)C2)c1 ZINC000193802304 201126959 /nfs/dbraw/zinc/12/69/59/201126959.db2.gz JEYGRZJTWVQRPC-OAHLLOKOSA-N 0 0 320.396 2.976 10 0 DFAERN NN[C@@H](c1ccc(I)cc1)C1CCC1 ZINC000161884748 398978158 /nfs/dbraw/zinc/97/81/58/398978158.db2.gz DTJHDQVEXUFVPI-LLVKDONJSA-N 0 0 302.159 2.596 10 0 DFAERN O=C(Nc1ccc2cc[nH]c2c1)[C@@H]1COCCN1CC1CCC1 ZINC000194858174 201302177 /nfs/dbraw/zinc/30/21/77/201302177.db2.gz NBKCOWJPRLQSJH-KRWDZBQOSA-N 0 0 313.401 2.607 10 0 DFAERN Cc1cc(C)nc(NC(=O)c2cccc(NC(=O)C(C)C)c2)n1 ZINC000006477812 181344350 /nfs/dbraw/zinc/34/43/50/181344350.db2.gz JFKWTWJTMWYBMB-UHFFFAOYSA-N 0 0 312.373 2.940 10 0 DFAERN COC(=O)[C@H]1Cc2ccccc2N1C(=O)OCc1ccccc1 ZINC000165340718 398992657 /nfs/dbraw/zinc/99/26/57/398992657.db2.gz PPAIJTZASZNZRG-MRXNPFEDSA-N 0 0 311.337 2.928 10 0 DFAERN Ic1nc(N2CCCCCC2)ns1 ZINC000166065144 398994131 /nfs/dbraw/zinc/99/41/31/398994131.db2.gz YBSHDQDYBIINPJ-UHFFFAOYSA-N 0 0 309.176 2.523 10 0 DFAERN CCOC(=O)NN1C(=O)c2ccccc2N[C@H]1c1ccoc1 ZINC000006517757 181348912 /nfs/dbraw/zinc/34/89/12/181348912.db2.gz BQCIRBDZLWCFQD-CYBMUJFWSA-N 0 0 301.302 2.507 10 0 DFAERN CC(=O)Nc1ccc(C2=Nn3c(nnc3C(C)C)SC2)cc1 ZINC000006559848 181354866 /nfs/dbraw/zinc/35/48/66/181354866.db2.gz AAMWONADOITKPX-UHFFFAOYSA-N 0 0 315.402 2.718 10 0 DFAERN CCCCc1ccc(NC(=O)C[C@@H]([NH2+]CCC)C(=O)[O-])cc1 ZINC000006592983 181358388 /nfs/dbraw/zinc/35/83/88/181358388.db2.gz ZMHFKJPFRIAHCX-OAHLLOKOSA-N 0 0 306.406 2.811 10 0 DFAERN CCCN1C(=O)c2ccc(C(=O)NCc3ccccc3)cc2C1=O ZINC000006783386 181387823 /nfs/dbraw/zinc/38/78/23/181387823.db2.gz QCQYOBYKRGTODF-UHFFFAOYSA-N 0 0 322.364 2.623 10 0 DFAERN CC(C)CCNC(=O)CN1c2ccccc2SCCC1=O ZINC000006805630 181391712 /nfs/dbraw/zinc/39/17/12/181391712.db2.gz ZQHHGPAHRFOTOH-UHFFFAOYSA-N 0 0 306.431 2.678 10 0 DFAERN CCOC(=O)C(=O)Nc1ccc(OCc2ccccc2)c(F)c1 ZINC000091301945 193035892 /nfs/dbraw/zinc/03/58/92/193035892.db2.gz HSHJZHPHBXBKRO-UHFFFAOYSA-N 0 0 317.316 2.906 10 0 DFAERN CN(CC1CC(O)C1)C(=O)Cc1c(Cl)cccc1Cl ZINC000091490578 193063781 /nfs/dbraw/zinc/06/37/81/193063781.db2.gz SKQJKNBCCRHFAL-UHFFFAOYSA-N 0 0 302.201 2.765 10 0 DFAERN O=C(Cc1ccc(F)cc1)NC1CCC(n2cccn2)CC1 ZINC000618256197 399054128 /nfs/dbraw/zinc/05/41/28/399054128.db2.gz FDTWJAHUBJEQAR-UHFFFAOYSA-N 0 0 301.365 2.865 10 0 DFAERN Cn1[nH]cc2c(=NC(=O)N[C@H]3CCCc4ccccc43)ccnc1-2 ZINC000606442790 399071607 /nfs/dbraw/zinc/07/16/07/399071607.db2.gz BPBCJISKGSIJHL-HNNXBMFYSA-N 0 0 321.384 2.541 10 0 DFAERN O=C(/C=C\c1cccc(O)c1)NC[C@H](O)c1ccccc1Cl ZINC000606444550 399072066 /nfs/dbraw/zinc/07/20/66/399072066.db2.gz VNAABMWNAYVCOA-QWGSZXSUSA-N 0 0 317.772 2.909 10 0 DFAERN O=C(/C=C\c1cccc(O)c1)NC[C@@H](O)c1ccccc1Cl ZINC000606444547 399072210 /nfs/dbraw/zinc/07/22/10/399072210.db2.gz VNAABMWNAYVCOA-HLRDLLSLSA-N 0 0 317.772 2.909 10 0 DFAERN CCO[C@@]1(c2ccc(OC)cc2)Oc2ccccc2C[C@@H]1O ZINC000255991280 202917699 /nfs/dbraw/zinc/91/76/99/202917699.db2.gz NYRCEFAGAVYXRP-ROUUACIJSA-N 0 0 300.354 2.881 10 0 DFAERN CCN(C(=O)CN1C(=O)c2ccccc2C1=O)C1=CCCCC1 ZINC000007339399 181455682 /nfs/dbraw/zinc/45/56/82/181455682.db2.gz WAEZDAZVIGLNPS-UHFFFAOYSA-N 0 0 312.369 2.589 10 0 DFAERN CCN(C(=O)Cn1c(=O)oc2ccccc21)c1ccc(F)cc1 ZINC000007392044 181461295 /nfs/dbraw/zinc/46/12/95/181461295.db2.gz GHCBLBASXDKQMI-UHFFFAOYSA-N 0 0 314.316 2.787 10 0 DFAERN CN(Cc1ccco1)C(=O)c1ccc(Br)cc1N ZINC000094042521 193340818 /nfs/dbraw/zinc/34/08/18/193340818.db2.gz TWPIQKQUZKJHCQ-UHFFFAOYSA-N 0 0 309.163 2.897 10 0 DFAERN Cc1ccncc1NC(=O)c1ccc(Br)cc1N ZINC000094046136 193341734 /nfs/dbraw/zinc/34/17/34/193341734.db2.gz KBRXLDNTGXSICO-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN Cc1cc(C)nc(N(C)C[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1 ZINC000095075404 193417088 /nfs/dbraw/zinc/41/70/88/193417088.db2.gz OJYDCBNAIVZYCR-CQSZACIVSA-N 0 0 320.437 2.787 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](C[S@@](=O)Cc2ccncc2)C1 ZINC000095084428 193419026 /nfs/dbraw/zinc/41/90/26/193419026.db2.gz LXMXGOWRIVLWSA-JLCFBVMHSA-N 0 0 324.446 2.587 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](C[S@](=O)Cc2cccnc2)C1 ZINC000095084424 193419051 /nfs/dbraw/zinc/41/90/51/193419051.db2.gz FWTCKVXSQHHDND-PEBXRYMYSA-N 0 0 324.446 2.587 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](OCC(=O)c2cccs2)C1 ZINC000095083132 193419155 /nfs/dbraw/zinc/41/91/55/193419155.db2.gz LBMYONPTWVBCMI-NSHDSACASA-N 0 0 311.403 2.957 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]([S@@](=O)c2nccs2)C1 ZINC000095084950 193419784 /nfs/dbraw/zinc/41/97/84/193419784.db2.gz MFRNJWYWRHBSCJ-FVINQWEUSA-N 0 0 316.448 2.650 10 0 DFAERN C[C@H](OC[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1cnccn1 ZINC000095089421 193421452 /nfs/dbraw/zinc/42/14/52/193421452.db2.gz OAHXXYFOEBHBMW-QWHCGFSZSA-N 0 0 307.394 2.811 10 0 DFAERN Cc1ccc([S@](=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1 ZINC000095090107 193422434 /nfs/dbraw/zinc/42/24/34/193422434.db2.gz GRTIHEXKOHWASJ-DMZKTXOQSA-N 0 0 324.446 2.897 10 0 DFAERN CCOC(=O)[C@H]1N(C)C(Cl)=C2C=CN=C2N1c1ccccc1 ZINC000095936120 193450626 /nfs/dbraw/zinc/45/06/26/193450626.db2.gz HIFLQJSFBLYGEQ-HNNXBMFYSA-N 0 0 317.776 2.704 10 0 DFAERN Cc1ccc(S(=O)(=O)[C@H](O)c2c[nH]c3ccccc32)cc1 ZINC000095938024 193451094 /nfs/dbraw/zinc/45/10/94/193451094.db2.gz ARXCMBKGZLGFGA-INIZCTEOSA-N 0 0 301.367 2.941 10 0 DFAERN CCOc1c2ccc(C(=O)NCc3ccco3)cc2nn1CC ZINC000008762980 181584048 /nfs/dbraw/zinc/58/40/48/181584048.db2.gz WNIBSLPPWDJKLF-UHFFFAOYSA-N 0 0 313.357 2.978 10 0 DFAERN CCOCCOc1ccc(C(=O)NC(=S)N[C@H](C)CC)cc1 ZINC000010120714 181657704 /nfs/dbraw/zinc/65/77/04/181657704.db2.gz SBRGGUIXFPEGMJ-GFCCVEGCSA-N 0 0 324.446 2.505 10 0 DFAERN CCC(=O)Oc1cs/c(=N\c2cccc(O)c2)n1C(=O)CC ZINC000011638084 181696609 /nfs/dbraw/zinc/69/66/09/181696609.db2.gz MIYXRBRCHLBHJH-NXVVXOECSA-N 0 0 320.370 2.853 10 0 DFAERN COc1ccc(CCNC(=S)Nc2ccccn2)cc1OC ZINC000013837035 181905770 /nfs/dbraw/zinc/90/57/70/181905770.db2.gz BRUPHTXTSJXHMQ-UHFFFAOYSA-N 0 0 317.414 2.628 10 0 DFAERN Cc1ccc(NC(=O)Cn2cnc(-c3ccccc3)cc2=O)cc1 ZINC000013806474 181899512 /nfs/dbraw/zinc/89/95/12/181899512.db2.gz VMHWEJKDONZSPW-UHFFFAOYSA-N 0 0 319.364 2.857 10 0 DFAERN CCOC(=O)CNC(=S)Nc1cccc(Cl)c1Cl ZINC000013819837 181901523 /nfs/dbraw/zinc/90/15/23/181901523.db2.gz UEANPMSXEOLWIB-UHFFFAOYSA-N 0 0 307.202 2.843 10 0 DFAERN CCOc1ccc(C(=O)NC(=S)Nc2nccs2)cc1 ZINC000014012421 181919870 /nfs/dbraw/zinc/91/98/70/181919870.db2.gz GIKRRDMUYLIPFO-UHFFFAOYSA-N 0 0 307.400 2.669 10 0 DFAERN Cc1c(C(=O)N(C)c2ccccc2)sc2ncn(C)c(=O)c12 ZINC000014877568 181973624 /nfs/dbraw/zinc/97/36/24/181973624.db2.gz RPQCUBNHYRYWQP-UHFFFAOYSA-N 0 0 313.382 2.580 10 0 DFAERN O=C(CNC(=O)c1ccco1)Nc1cccc(Cl)c1Cl ZINC000015587891 182008310 /nfs/dbraw/zinc/00/83/10/182008310.db2.gz FPFNLQFTHKGCMK-UHFFFAOYSA-N 0 0 313.140 2.955 10 0 DFAERN COc1cc(OC)c(OC)c(C)c1I ZINC000198517602 399195381 /nfs/dbraw/zinc/19/53/81/399195381.db2.gz RSFLVGCIMHZROF-UHFFFAOYSA-N 0 0 308.115 2.625 10 0 DFAERN CCc1nn2c(nc(CSc3ccccc3N)cc2=O)s1 ZINC000015731838 182014458 /nfs/dbraw/zinc/01/44/58/182014458.db2.gz ILFXTASYJOCDBV-UHFFFAOYSA-N 0 0 318.427 2.588 10 0 DFAERN Cc1cc(C)cc(Oc2nc3ccccc3n3c(=O)[nH]nc23)c1 ZINC000015829495 182019048 /nfs/dbraw/zinc/01/90/48/182019048.db2.gz MXIDDKXOYRAWLP-UHFFFAOYSA-N 0 0 306.325 2.980 10 0 DFAERN CC(=O)Nc1ccc(NC(=O)[C@H](C)n2nnc3ccccc32)cc1 ZINC000016895570 182062423 /nfs/dbraw/zinc/06/24/23/182062423.db2.gz CQMPPRXYGKKLOT-NSHDSACASA-N 0 0 323.356 2.589 10 0 DFAERN Cc1nc(C)c(-c2nc3c[nH]n(Cc4cccnc4)c-3n2)nc1C ZINC000019220677 182108275 /nfs/dbraw/zinc/10/82/75/182108275.db2.gz FSEDRDQOIIAESJ-UHFFFAOYSA-N 0 0 319.372 2.585 10 0 DFAERN O=C(C[C@H](c1ccco1)c1ccccc1)NCc1ccncn1 ZINC000019782198 182148339 /nfs/dbraw/zinc/14/83/39/182148339.db2.gz SNQKQFUEKSDCLM-INIZCTEOSA-N 0 0 307.353 2.908 10 0 DFAERN O=S(=O)(Cc1ccccc1)Nc1cccc2c1CCCN2 ZINC000019984715 182173701 /nfs/dbraw/zinc/17/37/01/182173701.db2.gz KNVAYMOHKWEZOO-UHFFFAOYSA-N 0 0 302.399 2.987 10 0 DFAERN Nc1cc(Cl)ccc1NC(=O)CN1CCc2ccccc21 ZINC000020010973 182177841 /nfs/dbraw/zinc/17/78/41/182177841.db2.gz RTPOXQIYFGPCOP-UHFFFAOYSA-N 0 0 301.777 2.923 10 0 DFAERN Cc1cc(Br)cc(C)c1NC(=O)[C@H]1CSCN1 ZINC000020032965 182182253 /nfs/dbraw/zinc/18/22/53/182182253.db2.gz DYZHOLZBNGSNDT-SNVBAGLBSA-N 0 0 315.236 2.667 10 0 DFAERN Cc1cc(Br)cc(C)c1NCCN1CCNC1=O ZINC000020071170 182185549 /nfs/dbraw/zinc/18/55/49/182185549.db2.gz RUAROAVYWXHHOI-UHFFFAOYSA-N 0 0 312.211 2.503 10 0 DFAERN CCc1ccc(S(=O)(=O)N2CCc3cc(N)ccc32)s1 ZINC000020182734 182195058 /nfs/dbraw/zinc/19/50/58/182195058.db2.gz OLNFUIXNOYIUOM-UHFFFAOYSA-N 0 0 308.428 2.644 10 0 DFAERN CCNC(=O)NC(=O)[C@H](C)Nc1cc(Cl)cc(Cl)c1 ZINC000020307885 182205105 /nfs/dbraw/zinc/20/51/05/182205105.db2.gz YFEYBZPTWGSWQF-ZETCQYMHSA-N 0 0 304.177 2.640 10 0 DFAERN Cc1c(C(=O)OC(C)C)sc2nc(C)nc(NC[C@@H](C)O)c12 ZINC000020325943 182208040 /nfs/dbraw/zinc/20/80/40/182208040.db2.gz OAZPCDKJSHDWTG-MRVPVSSYSA-N 0 0 323.418 2.666 10 0 DFAERN CCNC(=O)NC(=O)[C@@H](C)Nc1ccccc1SC(F)F ZINC000020360581 182211035 /nfs/dbraw/zinc/21/10/35/182211035.db2.gz KOLISAXQUYNFEO-MRVPVSSYSA-N 0 0 317.361 2.647 10 0 DFAERN CNC(=O)NC(=O)[C@H](C)Nc1ccc(Cl)cc1C(F)(F)F ZINC000020359659 182211228 /nfs/dbraw/zinc/21/12/28/182211228.db2.gz XOCKLPBQPWBXLL-LURJTMIESA-N 0 0 323.702 2.615 10 0 DFAERN NC(=S)c1ccccc1NC(=O)COc1cccc(Cl)c1 ZINC000020556523 182231413 /nfs/dbraw/zinc/23/14/13/182231413.db2.gz CLJPTMOSAIIYAN-UHFFFAOYSA-N 0 0 320.801 2.992 10 0 DFAERN COc1ccc(NC(=O)Nc2cccc(C(N)=S)c2)cc1 ZINC000020544407 182229237 /nfs/dbraw/zinc/22/92/37/182229237.db2.gz HSAONCHPWAMYBC-UHFFFAOYSA-N 0 0 301.371 2.973 10 0 DFAERN COc1ccc(Br)cc1[C@@H]([NH3+])CCCC(=O)[O-] ZINC000020586983 182235803 /nfs/dbraw/zinc/23/58/03/182235803.db2.gz IHUNGVJCOFTNBQ-JTQLQIEISA-N 0 0 302.168 2.712 10 0 DFAERN Cc1nc(N2CCCC2)ncc1C(=O)Nc1cccc(F)c1 ZINC000021035062 182262421 /nfs/dbraw/zinc/26/24/21/182262421.db2.gz QCZZFQALXIFKGA-UHFFFAOYSA-N 0 0 300.337 2.777 10 0 DFAERN COc1c(Cl)cc(C(=O)NC[C@@H]2CCCO2)cc1Cl ZINC000021145176 182266464 /nfs/dbraw/zinc/26/64/64/182266464.db2.gz AIPVTEANTWIZQU-VIFPVBQESA-N 0 0 304.173 2.911 10 0 DFAERN Cc1ccccc1C(=O)[C@](O)(Cn1cncn1)c1ccccc1C ZINC000026007395 182428746 /nfs/dbraw/zinc/42/87/46/182428746.db2.gz PIKNGUXIZKFPKE-IBGZPJMESA-N 0 0 321.380 2.666 10 0 DFAERN COc1cccc2c(=O)n3c(nc12)-c1nc2ccccc2cc1C3 ZINC000026162810 182431727 /nfs/dbraw/zinc/43/17/27/182431727.db2.gz WKZGVVMYERFXBC-UHFFFAOYSA-N 0 0 315.332 2.982 10 0 DFAERN O=C(NCN1CCOCC1)Nc1cccc(-c2ccccc2)c1 ZINC000031629170 182618277 /nfs/dbraw/zinc/61/82/77/182618277.db2.gz YWINZURSASPRLS-UHFFFAOYSA-N 0 0 311.385 2.765 10 0 DFAERN CCn1ncc(Br)c1C(=O)N1CCCCCC1 ZINC000032648590 182653308 /nfs/dbraw/zinc/65/33/08/182653308.db2.gz AJKDZLWAKRHHHB-UHFFFAOYSA-N 0 0 300.200 2.682 10 0 DFAERN CCC[C@@](C)(NC(=O)c1cc(Cl)c(Cl)[nH]1)C(=O)OC ZINC000036817137 182845045 /nfs/dbraw/zinc/84/50/45/182845045.db2.gz DYCZBTMVTROTFO-GFCCVEGCSA-N 0 0 307.177 2.783 10 0 DFAERN C[C@@H](Nc1ccccc1CO)c1ccc(S(C)(=O)=O)cc1 ZINC000037133739 182868501 /nfs/dbraw/zinc/86/85/01/182868501.db2.gz RINAJZWQQAVUGY-GFCCVEGCSA-N 0 0 305.399 2.756 10 0 DFAERN [NH3+][C@@H](CCSCCCOc1ccc(Cl)cc1)C(=O)[O-] ZINC000037736067 182921671 /nfs/dbraw/zinc/92/16/71/182921671.db2.gz FAKCBISGUOVMPO-LBPRGKRZSA-N 0 0 303.811 2.644 10 0 DFAERN CCOc1ccc(NC2CCS(=O)(=O)CC2)cc1Cl ZINC000037773425 182925071 /nfs/dbraw/zinc/92/50/71/182925071.db2.gz GBIJQVMCWUWYID-UHFFFAOYSA-N 0 0 303.811 2.728 10 0 DFAERN CCc1ccc([C@H](C)NS(=O)(=O)c2c(C)n[nH]c2C)cc1 ZINC000037979329 182950240 /nfs/dbraw/zinc/95/02/40/182950240.db2.gz FMVUFXBEBLCEMO-JTQLQIEISA-N 0 0 307.419 2.628 10 0 DFAERN NC(=O)Cc1ccccc1NC(=O)c1cnc(Cl)c(Cl)c1 ZINC000037985419 182954235 /nfs/dbraw/zinc/95/42/35/182954235.db2.gz CUCROLCXPLKTSW-UHFFFAOYSA-N 0 0 324.167 2.669 10 0 DFAERN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)Nc2cc(N)ccc2Cl)C1 ZINC000038033786 182973964 /nfs/dbraw/zinc/97/39/64/182973964.db2.gz XAFDIWVWOUJPMR-NXEZZACHSA-N 0 0 317.842 2.557 10 0 DFAERN CCCN(CC(F)(F)F)S(=O)(=O)c1cccnc1Cl ZINC000038109889 182992092 /nfs/dbraw/zinc/99/20/92/182992092.db2.gz AIUKRYZSALBUSU-UHFFFAOYSA-N 0 0 316.732 2.698 10 0 DFAERN NS(=O)(=O)Nc1cc(-c2ccccc2)ccc1C(F)(F)F ZINC000039121632 183014059 /nfs/dbraw/zinc/01/40/59/183014059.db2.gz OWJWLBGBLABZMD-UHFFFAOYSA-N 0 0 316.304 2.988 10 0 DFAERN O=Cc1cccc(OCCCN2C(=O)c3ccccc3C2=O)c1 ZINC000039298583 183016241 /nfs/dbraw/zinc/01/62/41/183016241.db2.gz LFYQBVBOGZASFX-UHFFFAOYSA-N 0 0 309.321 2.564 10 0 DFAERN Nc1cc(NS(=O)(=O)c2cccc(F)c2)ccc1Cl ZINC000040162421 183041642 /nfs/dbraw/zinc/04/16/42/183041642.db2.gz XVHYKGPTPPJOPD-UHFFFAOYSA-N 0 0 300.742 2.862 10 0 DFAERN Nc1cc(Cl)ccc1NS(=O)(=O)c1ccc(F)cc1 ZINC000040162534 183041945 /nfs/dbraw/zinc/04/19/45/183041945.db2.gz WXYJENYOFWRDJA-UHFFFAOYSA-N 0 0 300.742 2.862 10 0 DFAERN COCc1c(C(=O)Nc2ccccc2)nnn1-c1cccc(C)c1 ZINC000040179617 183044908 /nfs/dbraw/zinc/04/49/08/183044908.db2.gz DRXPYZAQZQWAHB-UHFFFAOYSA-N 0 0 322.368 2.974 10 0 DFAERN COC(=O)Cn1c(Cc2ccc(OC)cc2)nc2ccccc21 ZINC000040226223 183047953 /nfs/dbraw/zinc/04/79/53/183047953.db2.gz IYVCVVXPIVHKIP-UHFFFAOYSA-N 0 0 310.353 2.809 10 0 DFAERN NCc1noc(-c2c3ccccc3nn2Cc2ccccc2)n1 ZINC000040394793 183060540 /nfs/dbraw/zinc/06/05/40/183060540.db2.gz WAKOOJIYVSJBBE-UHFFFAOYSA-N 0 0 305.341 2.593 10 0 DFAERN CC(=O)NCc1nc2ccccc2n1CCOc1ccccc1 ZINC000040274119 183049996 /nfs/dbraw/zinc/04/99/96/183049996.db2.gz YBLLZIIGIYDWMQ-UHFFFAOYSA-N 0 0 309.369 2.751 10 0 DFAERN Cc1ccc(Nc2ncnc(Nc3cccc(C)n3)c2N)nc1 ZINC000040685740 183117835 /nfs/dbraw/zinc/11/78/35/183117835.db2.gz LOIAMWBGJJUTNQ-UHFFFAOYSA-N 0 0 307.361 2.953 10 0 DFAERN COCCNc1ncnc(Nc2ccc(C)c(Cl)c2)c1N ZINC000040703755 183119701 /nfs/dbraw/zinc/11/97/01/183119701.db2.gz HBOWAKDVPDNOPI-UHFFFAOYSA-N 0 0 307.785 2.823 10 0 DFAERN Cc1ccccc1Nc1ncnc(-n2nnc3ccccc32)c1N ZINC000040781269 183132985 /nfs/dbraw/zinc/13/29/85/183132985.db2.gz WAHWLSWAPANMKR-UHFFFAOYSA-N 0 0 317.356 2.845 10 0 DFAERN Nc1c(Nc2ccccc2)ncnc1-n1nnc2ccccc21 ZINC000040781152 183133282 /nfs/dbraw/zinc/13/32/82/183133282.db2.gz TZOBWHFBXJWAPC-UHFFFAOYSA-N 0 0 303.329 2.536 10 0 DFAERN Nc1c(Sc2ccccc2)ncnc1-n1nnc2ccccc21 ZINC000040783263 183134015 /nfs/dbraw/zinc/13/40/15/183134015.db2.gz ONERKVYNHYKJNH-UHFFFAOYSA-N 0 0 320.381 2.944 10 0 DFAERN CCN(CC)c1ncnc(NCc2ccc(OC)cc2)c1N ZINC000040723183 183124278 /nfs/dbraw/zinc/12/42/78/183124278.db2.gz QJNXRBUARUYYQK-UHFFFAOYSA-N 0 0 301.394 2.526 10 0 DFAERN CN(C)c1ncnc(Nc2ccccc2Br)c1N ZINC000040723499 183124938 /nfs/dbraw/zinc/12/49/38/183124938.db2.gz DMYJNHRSGDPFTE-UHFFFAOYSA-N 0 0 308.183 2.631 10 0 DFAERN CN(C)c1ncnc(Oc2ccc(Br)cc2)c1N ZINC000040723685 183125153 /nfs/dbraw/zinc/12/51/53/183125153.db2.gz BKBONHDLPJSQLA-UHFFFAOYSA-N 0 0 309.167 2.680 10 0 DFAERN Cc1cc(C)n(-c2ncnc(N(CC(C)C)CC(C)C)c2N)n1 ZINC000040735990 183126566 /nfs/dbraw/zinc/12/65/66/183126566.db2.gz TWKPTOUVCWZMBL-UHFFFAOYSA-N 0 0 316.453 2.980 10 0 DFAERN Cc1ccc(Nc2[nH]cnc(=NNc3ccccc3)c2N)nc1 ZINC000040757591 183129788 /nfs/dbraw/zinc/12/97/88/183129788.db2.gz DSDWUOGDCOPPGO-UHFFFAOYSA-N 0 0 307.361 2.945 10 0 DFAERN Nc1c(Nc2nc3ccccc3s2)ncnc1-n1ccnc1 ZINC000040761231 183130576 /nfs/dbraw/zinc/13/05/76/183130576.db2.gz NZWBNAPIBKLGSV-UHFFFAOYSA-N 0 0 309.358 2.598 10 0 DFAERN Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccncc1 ZINC000040924976 183149402 /nfs/dbraw/zinc/14/94/02/183149402.db2.gz QUBPRUNVRWDAOE-UHFFFAOYSA-N 0 0 317.805 3.000 10 0 DFAERN Cn1cc(C(=O)N2CCc3ccccc32)c(=O)c2cc(F)ccc21 ZINC000041056199 183159905 /nfs/dbraw/zinc/15/99/05/183159905.db2.gz IGZLAVCWHPODEK-UHFFFAOYSA-N 0 0 322.339 2.881 10 0 DFAERN COC(=O)CCN(C)C(=O)Cc1c(Cl)cccc1Cl ZINC000042265675 183247629 /nfs/dbraw/zinc/24/76/29/183247629.db2.gz AVOAWPHQLDCMCF-UHFFFAOYSA-N 0 0 304.173 2.557 10 0 DFAERN C[C@@H](CN(C)C(=O)c1ccc(Cl)c(Cl)c1)C(N)=S ZINC000042456388 183272880 /nfs/dbraw/zinc/27/28/80/183272880.db2.gz VLHJPVBXJOYJDX-ZETCQYMHSA-N 0 0 305.230 2.988 10 0 DFAERN CCN(CCOC)[C@H](C)C(=O)c1ccc(Br)cc1 ZINC000042493866 183277221 /nfs/dbraw/zinc/27/72/21/183277221.db2.gz XKUCFKFXXSSQML-LLVKDONJSA-N 0 0 314.223 2.989 10 0 DFAERN CC(C)N(CC1CC1)S(=O)(=O)c1cc(N)ccc1Cl ZINC000042563318 183285469 /nfs/dbraw/zinc/28/54/69/183285469.db2.gz ZPRMTHXTJANKKH-UHFFFAOYSA-N 0 0 302.827 2.731 10 0 DFAERN Nc1cc(C(=O)NC[C@@H]2CCCCO2)cc(Cl)c1Cl ZINC000042811491 183311631 /nfs/dbraw/zinc/31/16/31/183311631.db2.gz LGMJNUSURVFCMU-VIFPVBQESA-N 0 0 303.189 2.875 10 0 DFAERN O=C([O-])CC[N@H+](Cc1sccc1Br)C1CC1 ZINC000043676727 183378928 /nfs/dbraw/zinc/37/89/28/183378928.db2.gz RKNKDCMGXUPQGY-UHFFFAOYSA-N 0 0 304.209 2.950 10 0 DFAERN CC(C)OC(=O)CN(C)Cc1ccccc1Br ZINC000049801004 183759410 /nfs/dbraw/zinc/75/94/10/183759410.db2.gz FFXADXCTOSQVFJ-UHFFFAOYSA-N 0 0 300.196 2.833 10 0 DFAERN O=C(CC1CC1)c1cc2c(cc1Br)NC(=O)CO2 ZINC000049729151 183756657 /nfs/dbraw/zinc/75/66/57/183756657.db2.gz JSGTYOLDIMJMHD-UHFFFAOYSA-N 0 0 310.147 2.763 10 0 DFAERN CN(C(=O)c1cc(Br)cnc1N)c1cccc(F)c1 ZINC000050709163 183801367 /nfs/dbraw/zinc/80/13/67/183801367.db2.gz MEDJKHMLLMNVNP-UHFFFAOYSA-N 0 0 324.153 2.842 10 0 DFAERN CCC(CC)(CO)NC(=O)Cc1cccc(Br)c1 ZINC000053071957 183886304 /nfs/dbraw/zinc/88/63/04/183886304.db2.gz XDDKCHDOGWUNLA-UHFFFAOYSA-N 0 0 314.223 2.659 10 0 DFAERN CCN(CCC(=O)OC)C(=O)c1cc(Cl)cn1C(C)C ZINC000038023726 284872188 /nfs/dbraw/zinc/87/21/88/284872188.db2.gz LQVMVYFCWPURTF-UHFFFAOYSA-N 0 0 300.786 2.748 10 0 DFAERN O=c1[nH]c(Nc2ccc(F)cc2Br)nc2c1CCC2 ZINC000057342991 184034456 /nfs/dbraw/zinc/03/44/56/184034456.db2.gz BMLQGQRLCIMBRE-UHFFFAOYSA-N 0 0 324.153 2.904 10 0 DFAERN Cc1cc(NC(=O)c2ccc(Br)cn2)ccc1N ZINC000061860192 184189977 /nfs/dbraw/zinc/18/99/77/184189977.db2.gz LBTJAVGEFRABEQ-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN CCN(CC)c1nc(Cl)nc(Sc2nnc(C)s2)n1 ZINC000061544118 184174243 /nfs/dbraw/zinc/17/42/43/184174243.db2.gz WNKPPEOEIINREE-UHFFFAOYSA-N 0 0 316.843 2.682 10 0 DFAERN C[C@@]([NH2+]CC1CC1)(C(=O)[O-])c1ccc(F)c(Br)c1 ZINC000061689480 184182717 /nfs/dbraw/zinc/18/27/17/184182717.db2.gz LCBQPTDVCPLDFN-ZDUSSCGKSA-N 0 0 316.170 2.888 10 0 DFAERN C[C@@H](CCNS(=O)(=O)c1ccc(O)cc1)c1ccccc1 ZINC000061911556 184195449 /nfs/dbraw/zinc/19/54/49/184195449.db2.gz GTDYOQNAIKHRCP-ZDUSSCGKSA-N 0 0 305.399 2.864 10 0 DFAERN Cn1nc(-c2cn[nH]c2)c(-c2ccccc2Br)c1N ZINC000062777839 184253039 /nfs/dbraw/zinc/25/30/39/184253039.db2.gz BGOKXXWZLUXFLB-UHFFFAOYSA-N 0 0 318.178 2.822 10 0 DFAERN O=S(=O)(c1cccc(Cl)c1)N1CCNCc2ccccc21 ZINC000062818654 184253993 /nfs/dbraw/zinc/25/39/93/184253993.db2.gz XDFSLKIDVYWEOZ-UHFFFAOYSA-N 0 0 322.817 2.639 10 0 DFAERN O=C([O-])[C@]1(Cc2ccc(F)c(Br)c2)CCC[NH2+]C1 ZINC000062851540 184256786 /nfs/dbraw/zinc/25/67/86/184256786.db2.gz ZFJIWBYOZDYKNR-ZDUSSCGKSA-N 0 0 316.170 2.585 10 0 DFAERN OCc1ccc(OC[C@@H]2CCCCO2)c(Br)c1 ZINC000062703193 184248375 /nfs/dbraw/zinc/24/83/75/184248375.db2.gz KWHQOEQNUYRZFK-NSHDSACASA-N 0 0 301.180 2.889 10 0 DFAERN CN(CC1(C)COC1)c1ncc2c(n1)CCN2c1ccccc1 ZINC000065434611 184345063 /nfs/dbraw/zinc/34/50/63/184345063.db2.gz RROLMVAUWIQIHZ-UHFFFAOYSA-N 0 0 310.401 2.644 10 0 DFAERN c1cnc2c(c1)cccc2-n1nc(C2CC2)nc1[C@@H]1COCCO1 ZINC000065461627 184349032 /nfs/dbraw/zinc/34/90/32/184349032.db2.gz PEWMKEGIFLHVNO-HNNXBMFYSA-N 0 0 322.368 2.781 10 0 DFAERN CN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCN(C(N)=O)C2)cc1 ZINC000616611926 399489411 /nfs/dbraw/zinc/48/94/11/399489411.db2.gz XCKZOHYAFZIYPV-ZDUSSCGKSA-N 0 0 319.405 2.926 10 0 DFAERN CC(=O)Nc1ccccc1[C@H]1CN(CCO)c2ccccc2N1 ZINC000616586872 399487312 /nfs/dbraw/zinc/48/73/12/399487312.db2.gz YBTHIIWMFILLNY-QGZVFWFLSA-N 0 0 311.385 2.611 10 0 DFAERN CCOC(=O)N1CCO[C@H](c2cccc(NC(C)=O)c2)CC1 ZINC000616594055 399487717 /nfs/dbraw/zinc/48/77/17/399487717.db2.gz NAQHSGCEWYSBOL-HNNXBMFYSA-N 0 0 306.362 2.565 10 0 DFAERN CCOC(=O)N1CCOC[C@@H](c2ccc3cccnc3c2)C1 ZINC000616596836 399487731 /nfs/dbraw/zinc/48/77/31/399487731.db2.gz CLVQZIJZYYZXTC-HNNXBMFYSA-N 0 0 300.358 2.807 10 0 DFAERN COC(=O)N1CC[C@H](c2cccc(C(N)=O)c2)c2ccccc21 ZINC000616590118 399487812 /nfs/dbraw/zinc/48/78/12/399487812.db2.gz VABSFJPWJKIWJQ-CQSZACIVSA-N 0 0 310.353 2.894 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@@H](c2cccc(CCO)c2)C1 ZINC000616596769 399487829 /nfs/dbraw/zinc/48/78/29/399487829.db2.gz BQVDTWBJPZOLLY-INIZCTEOSA-N 0 0 321.417 2.572 10 0 DFAERN CS(=O)(=O)N1CCC[C@H](c2cccc3ncccc32)CC1 ZINC000616600809 399488540 /nfs/dbraw/zinc/48/85/40/399488540.db2.gz MEZQCMQYHHKLSF-ZDUSSCGKSA-N 0 0 304.415 2.764 10 0 DFAERN CC(C)(C)OC(=O)N1CCN[C@H](c2cnnc3ccccc32)C1 ZINC000616604790 399488614 /nfs/dbraw/zinc/48/86/14/399488614.db2.gz ZZEVXMOOYNZBBI-HNNXBMFYSA-N 0 0 314.389 2.511 10 0 DFAERN CS(=O)(=O)N1CCC[C@H](c2cccc3cccnc32)CC1 ZINC000616600316 399488689 /nfs/dbraw/zinc/48/86/89/399488689.db2.gz HDLWFPPBDHRXGH-ZDUSSCGKSA-N 0 0 304.415 2.764 10 0 DFAERN CS(=O)(=O)N1CCCC[C@H](c2ccc3ccccc3n2)C1 ZINC000616628489 399491717 /nfs/dbraw/zinc/49/17/17/399491717.db2.gz NXVGVSPFKXPMBV-AWEZNQCLSA-N 0 0 304.415 2.764 10 0 DFAERN COC(=O)N1CCCC[C@H](CCNC(=O)OC(C)(C)C)C1 ZINC000616628000 399491865 /nfs/dbraw/zinc/49/18/65/399491865.db2.gz IUXOVPKHDQOSFE-GFCCVEGCSA-N 0 0 300.399 2.770 10 0 DFAERN COc1cccc([C@H]2CCN(S(=O)(=O)c3ccccc3)C2)c1 ZINC000616623124 399490932 /nfs/dbraw/zinc/49/09/32/399490932.db2.gz BZEALMQPOZVACG-HNNXBMFYSA-N 0 0 317.410 2.873 10 0 DFAERN CC(=O)Nc1ccc([C@H]2CN(C(=O)OC(C)(C)C)CCN2)cc1 ZINC000616631123 399492468 /nfs/dbraw/zinc/49/24/68/399492468.db2.gz RRLJEXLOIORYAO-OAHLLOKOSA-N 0 0 319.405 2.526 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@H]1c1c[nH]cn1 ZINC000616634008 399493065 /nfs/dbraw/zinc/49/30/65/399493065.db2.gz VCWWNRFMXIZXDM-HNNXBMFYSA-N 0 0 305.403 2.716 10 0 DFAERN CC(C)(C)OC(=O)N1CCN[C@@H](c2ccc3nnccc3c2)C1 ZINC000616633439 399493105 /nfs/dbraw/zinc/49/31/05/399493105.db2.gz WSQPTWWLOZPMDT-OAHLLOKOSA-N 0 0 314.389 2.511 10 0 DFAERN CC(=O)N1CCOC[C@H]1c1cccc(NC(=O)OC(C)(C)C)c1 ZINC000616642140 399493575 /nfs/dbraw/zinc/49/35/75/399493575.db2.gz FOQUDXBGQVWGQM-HNNXBMFYSA-N 0 0 320.389 2.953 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@@H]1c1cccc(CCO)c1 ZINC000616639656 399493724 /nfs/dbraw/zinc/49/37/24/399493724.db2.gz XOVSADYLRBFTOD-OAHLLOKOSA-N 0 0 307.390 2.530 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(CO)cc2)CC1 ZINC000616662330 399496023 /nfs/dbraw/zinc/49/60/23/399496023.db2.gz GXIUFQDFNLDGCP-OAHLLOKOSA-N 0 0 307.390 2.877 10 0 DFAERN CC(=O)Nc1ccc([C@H]2Cc3ccccc3N(CCO)C2)cc1 ZINC000616670088 399496369 /nfs/dbraw/zinc/49/63/69/399496369.db2.gz AFQPLERVYHAUHB-KRWDZBQOSA-N 0 0 310.397 2.784 10 0 DFAERN OCCN1CC[C@@H](c2cccc3ccnnc32)c2ccccc21 ZINC000616673807 399496801 /nfs/dbraw/zinc/49/68/01/399496801.db2.gz FEEMJSFGHRMECD-OAHLLOKOSA-N 0 0 305.381 2.964 10 0 DFAERN CC(C)(C)OC(=O)NC[C@H]1CCN(C(N)=O)c2ccccc21 ZINC000616674470 399496977 /nfs/dbraw/zinc/49/69/77/399496977.db2.gz DCJSCBBHZIALRF-LLVKDONJSA-N 0 0 305.378 2.584 10 0 DFAERN COC(=O)N1CC[C@@H](c2ccc(C(N)=O)cc2)c2ccccc21 ZINC000616677128 399497452 /nfs/dbraw/zinc/49/74/52/399497452.db2.gz ZUXXLZLJYDAJSM-AWEZNQCLSA-N 0 0 310.353 2.894 10 0 DFAERN CNc1cccc([C@@H]2CN(S(C)(=O)=O)c3ccccc3N2)c1 ZINC000616679001 399497469 /nfs/dbraw/zinc/49/74/69/399497469.db2.gz AKAYQSWYTBNLID-HNNXBMFYSA-N 0 0 317.414 2.661 10 0 DFAERN CC(C)(C)OC(=O)NCC[C@H]1CCN(CCO)c2ccccc21 ZINC000616675679 399497859 /nfs/dbraw/zinc/49/78/59/399497859.db2.gz OHVMOAAWIWAFTK-AWEZNQCLSA-N 0 0 320.433 2.887 10 0 DFAERN NS(=O)(=O)N1c2ccccc2NC[C@@H]1c1ccc(Cl)cc1 ZINC000616683177 399498099 /nfs/dbraw/zinc/49/80/99/399498099.db2.gz CXQIPADVABTMAP-CQSZACIVSA-N 0 0 323.805 2.517 10 0 DFAERN COC(=O)N1c2ccccc2NC[C@H]1CNC(=O)OC(C)(C)C ZINC000616683565 399498108 /nfs/dbraw/zinc/49/81/08/399498108.db2.gz HSALAYZIUVLEHW-NSHDSACASA-N 0 0 321.377 2.578 10 0 DFAERN CC(C)(C)OC(=O)N1CCc2ccccc2[C@H]1c1cn[nH]n1 ZINC000616681353 399498229 /nfs/dbraw/zinc/49/82/29/399498229.db2.gz YVDYPFXXQNNFOC-AWEZNQCLSA-N 0 0 300.362 2.687 10 0 DFAERN CC(C)(C)OC(=O)N1CCCOC[C@H]1c1ccccc1CCO ZINC000616648696 399494547 /nfs/dbraw/zinc/49/45/47/399494547.db2.gz VOQQQIJYYXWHSN-INIZCTEOSA-N 0 0 321.417 2.920 10 0 DFAERN CCOC(=O)N1CCCO[C@H](c2ccc3ccnnc3c2)C1 ZINC000616653181 399494863 /nfs/dbraw/zinc/49/48/63/399494863.db2.gz YMPYVNAQTKDTRS-HNNXBMFYSA-N 0 0 301.346 2.550 10 0 DFAERN NS(=O)(=O)N1C[C@H](c2cccc(Cl)c2)Nc2ccccc21 ZINC000616690857 399499684 /nfs/dbraw/zinc/49/96/84/399499684.db2.gz ITBKLKNSRUALFZ-CYBMUJFWSA-N 0 0 323.805 2.517 10 0 DFAERN NC(=O)N1C[C@H](c2ccc3nnccc3c2)Nc2ccccc21 ZINC000616692980 399500286 /nfs/dbraw/zinc/50/02/86/399500286.db2.gz ZGHRZNXOXSISGQ-OAHLLOKOSA-N 0 0 305.341 2.682 10 0 DFAERN NC(=O)N1C[C@H](c2ccc3ccnnc3c2)Nc2ccccc21 ZINC000616690924 399499499 /nfs/dbraw/zinc/49/94/99/399499499.db2.gz KLJKDHZHLMJZQD-OAHLLOKOSA-N 0 0 305.341 2.682 10 0 DFAERN COc1cccc([C@H]2Cc3ccccc3N(S(C)(=O)=O)C2)c1 ZINC000616689263 399499571 /nfs/dbraw/zinc/49/95/71/399499571.db2.gz DGNMYQZKGWFERO-HNNXBMFYSA-N 0 0 317.410 2.801 10 0 DFAERN NS(=O)(=O)N1C[C@H](c2ccc(Cl)cc2)Nc2ccccc21 ZINC000616690748 399499584 /nfs/dbraw/zinc/49/95/84/399499584.db2.gz GJUWCUMMPZSPBB-CYBMUJFWSA-N 0 0 323.805 2.517 10 0 DFAERN CCOC(=O)[C@H]1c2ccc(O)cc2CCN1C(=O)OC(C)(C)C ZINC000117975758 194861413 /nfs/dbraw/zinc/86/14/13/194861413.db2.gz HOPREPHTFMBXEI-CQSZACIVSA-N 0 0 321.373 2.790 10 0 DFAERN O=S(=O)(c1ccccc1)n1ccc2cc(-c3cn[nH]c3)cnc21 ZINC000095936868 285048944 /nfs/dbraw/zinc/04/89/44/285048944.db2.gz YYROKLNSUHPITQ-UHFFFAOYSA-N 0 0 324.365 2.663 10 0 DFAERN Cc1nc(CN2CCO[C@@H]3C[C@H](COCC4CC4)C[C@H]32)cs1 ZINC000096094410 257134867 /nfs/dbraw/zinc/13/48/67/257134867.db2.gz IFHHSKOACWGIAO-DJIMGWMZSA-N 0 0 322.474 2.858 10 0 DFAERN O=Cc1c2c(cc3c1=Nc1ccc(O)cc1-3)=Nc1c-2cccc1O ZINC000504261910 257148912 /nfs/dbraw/zinc/14/89/12/257148912.db2.gz QDHLBZNEHCVUFD-UHFFFAOYSA-N 0 0 314.300 2.774 10 0 DFAERN Fc1cccnc1O[C@@H]1CN(Cc2ccoc2)[C@H]2CCCO[C@H]12 ZINC000503717621 257210097 /nfs/dbraw/zinc/21/00/97/257210097.db2.gz SREZYDXVQIGGHI-XHSDSOJGSA-N 0 0 318.348 2.625 10 0 DFAERN CC/C(C)=C/C(=O)NCc1cccc(CN2CCCC2=O)c1 ZINC000408519375 257255434 /nfs/dbraw/zinc/25/54/34/257255434.db2.gz LSKXHYASZGQGDX-GXDHUFHOSA-N 0 0 300.402 2.782 10 0 DFAERN CCc1ccc(C2=Nc3ccccc3N(CC(N)=O)C(=O)C2)cc1 ZINC000102530941 542559596 /nfs/dbraw/zinc/55/95/96/542559596.db2.gz OGMRUTILTUUCMS-UHFFFAOYSA-N 0 0 321.380 2.592 10 0 DFAERN CCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O ZINC000065240180 134819483 /nfs/dbraw/zinc/81/94/83/134819483.db2.gz AYPGTCNCWPNYOM-UHFFFAOYSA-N 0 0 303.387 2.510 10 0 DFAERN CC(C)NC(=O)N1CCC([C@H]2c3ccccc3NC2=O)CC1 ZINC000170062750 145245867 /nfs/dbraw/zinc/24/58/67/145245867.db2.gz RHHOGJGXVMXSQZ-HNNXBMFYSA-N 0 0 301.390 2.552 10 0 DFAERN Nc1ncc(C[N@@H+]2CCC[C@@H]2COc2ccc(F)cc2)s1 ZINC000261696326 146260996 /nfs/dbraw/zinc/26/09/96/146260996.db2.gz SLCYCMHQRFMGJT-GFCCVEGCSA-N 0 0 307.394 2.908 10 0 DFAERN C[C@@H]1CCC[C@H](NC(=O)CN2CCCc3c(N)cccc32)[C@H]1C ZINC000261784374 146276329 /nfs/dbraw/zinc/27/63/29/146276329.db2.gz SKGZIYNEFXJLTG-KEYYUXOJSA-N 0 0 315.461 2.962 10 0 DFAERN CC(=O)c1cccc(NC(=O)CN2CCCc3c(N)cccc32)c1 ZINC000261872425 146293650 /nfs/dbraw/zinc/29/36/50/146293650.db2.gz LMMKUKDFRUPQGC-UHFFFAOYSA-N 0 0 323.396 2.863 10 0 DFAERN COC(=O)c1cc(CN2CCCc3c(N)cccc32)oc1C ZINC000261991766 146317099 /nfs/dbraw/zinc/31/70/99/146317099.db2.gz TWOKRYRPDABVNW-UHFFFAOYSA-N 0 0 300.358 2.910 10 0 DFAERN COc1ccc(N2C(=O)[C@H](OC(C)=O)[C@@H]2c2ccccc2)cc1 ZINC000005857662 286324858 /nfs/dbraw/zinc/32/48/58/286324858.db2.gz YWTCDTFWPNSBIU-DLBZAZTESA-N 0 0 311.337 2.715 10 0 DFAERN Cn1cc(/C=C/c2nnc([C@H]3CCO[C@@H]3C(C)(C)C)o2)cn1 ZINC000299753750 229399259 /nfs/dbraw/zinc/39/92/59/229399259.db2.gz ZFKHJHQSLGNDKH-GSKXSAQWSA-N 0 0 302.378 2.892 10 0 DFAERN O=c1c(Cl)c[nH]c2c(I)cc(F)cc12 ZINC000156983588 425936581 /nfs/dbraw/zinc/93/65/81/425936581.db2.gz YUSMOEBZLHFRPH-UHFFFAOYSA-N 0 0 323.492 2.925 10 0 DFAERN [O-][n+]1onc2cc(-c3nc(-c4ccc(Cl)cc4)no3)ccc21 ZINC000002142599 425589948 /nfs/dbraw/zinc/58/99/48/425589948.db2.gz ARYSJIVXNUAATC-UHFFFAOYSA-N 0 0 314.688 2.832 10 0 DFAERN CCOC(=O)c1cnc(OCC)nc1-c1ccccc1OC ZINC000008700161 425672017 /nfs/dbraw/zinc/67/20/17/425672017.db2.gz HCJYCZKCUJBESW-UHFFFAOYSA-N 0 0 302.330 2.728 10 0 DFAERN CN(Cc1cnn(C)c1)c1nncc(-c2ccc(Cl)cc2)n1 ZINC000012714052 425734702 /nfs/dbraw/zinc/73/47/02/425734702.db2.gz QSVKLOWUSBJCPE-UHFFFAOYSA-N 0 0 314.780 2.562 10 0 DFAERN COc1ccc([C@@H]2Oc3cc(OC)cc(OC)c3C[C@@H]2O)cc1 ZINC000009186841 425682115 /nfs/dbraw/zinc/68/21/15/425682115.db2.gz NMLBREXWQRPOJH-YJBOKZPZSA-N 0 0 316.353 2.750 10 0 DFAERN O=C(NCCC1=CCCCC1)c1cnc(N2CCCC2)nc1 ZINC000013366492 425752795 /nfs/dbraw/zinc/75/27/95/425752795.db2.gz YTXGFSOCECBPGP-UHFFFAOYSA-N 0 0 300.406 2.697 10 0 DFAERN CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C)c(C)c21 ZINC000026491448 425812077 /nfs/dbraw/zinc/81/20/77/425812077.db2.gz RHBHHAJRAODTML-UHFFFAOYSA-N 0 0 323.400 2.790 10 0 DFAERN NS(=O)(=O)c1cc(Cc2ccccc2)c(O)c2ccccc21 ZINC000027195172 425814566 /nfs/dbraw/zinc/81/45/66/425814566.db2.gz GPAGLTJYUATJGO-UHFFFAOYSA-N 0 0 313.378 2.784 10 0 DFAERN CC(=O)N[C@H]1CCCN(C(=O)Nc2ccc(F)c(C3CC3)c2)C1 ZINC000333024085 268369631 /nfs/dbraw/zinc/36/96/31/268369631.db2.gz FYOUVZSJCNVUGB-AWEZNQCLSA-N 0 0 319.380 2.836 10 0 DFAERN O=C(c1cccnc1)N1CC[C@H](c2nc3cc(F)ccc3[nH]2)C1 ZINC000049168717 425878894 /nfs/dbraw/zinc/87/88/94/425878894.db2.gz YQMYNIZUVYZFKK-LBPRGKRZSA-N 0 0 310.332 2.727 10 0 DFAERN Cc1ccc(-c2ncco2)cc1NC(=O)N1CC(O)(C2CC2)C1 ZINC000333187474 268380922 /nfs/dbraw/zinc/38/09/22/268380922.db2.gz URNOJKAIEVJUFN-UHFFFAOYSA-N 0 0 313.357 2.639 10 0 DFAERN Cc1cc([C@H]2CCCN2C(=O)c2ccnc3[nH]c(C)nc32)on1 ZINC000333205448 268382212 /nfs/dbraw/zinc/38/22/12/268382212.db2.gz ANHHPLPOULUWQH-GFCCVEGCSA-N 0 0 311.345 2.540 10 0 DFAERN C[C@@H]1CC[C@@H](NC(=O)NCCc2nn(C)c3ccccc23)C1 ZINC000333208799 268382786 /nfs/dbraw/zinc/38/27/86/268382786.db2.gz BDGGASOHSIYKNN-CHWSQXEVSA-N 0 0 300.406 2.604 10 0 DFAERN O=C([C@H]1CCCO[C@@H]1c1ccccc1)N1CCCc2n[nH]cc21 ZINC000333257339 268386686 /nfs/dbraw/zinc/38/66/86/268386686.db2.gz FOKKULMGFZVOIF-WMLDXEAASA-N 0 0 311.385 2.857 10 0 DFAERN COC1(CNC(=O)c2ccnc3[nH]c(C)nc32)CCC(C)CC1 ZINC000333259185 268387088 /nfs/dbraw/zinc/38/70/88/268387088.db2.gz LXCVXTMIXATNFJ-UHFFFAOYSA-N 0 0 316.405 2.591 10 0 DFAERN CCC1(CC)[C@H](NC(=O)c2ccnc3[nH]c(C)nc32)C[C@@H]1OC ZINC000333337107 268392726 /nfs/dbraw/zinc/39/27/26/268392726.db2.gz ZMVYILJUIRGHGX-OLZOCXBDSA-N 0 0 316.405 2.590 10 0 DFAERN CCc1cnc(CNC(=O)N2C[C@]3(CCCO3)[C@H]2C(C)C)s1 ZINC000333552243 268403886 /nfs/dbraw/zinc/40/38/86/268403886.db2.gz FTZUPNHOIPMQCH-GDBMZVCRSA-N 0 0 323.462 2.805 10 0 DFAERN NN1CC[C@@H](C(=O)OCC2c3ccccc3-c3ccccc32)C1 ZINC000071186605 425982973 /nfs/dbraw/zinc/98/29/73/425982973.db2.gz ACPOJNLODHRUAC-CYBMUJFWSA-N 0 0 308.381 2.538 10 0 DFAERN O=C(Cc1csc(-c2cnccn2)n1)N1CCC2(CCC2)C1 ZINC000158786771 425947128 /nfs/dbraw/zinc/94/71/28/425947128.db2.gz JSMXPGSERCILHH-UHFFFAOYSA-N 0 0 314.414 2.545 10 0 DFAERN CCOC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1 ZINC000071973243 426007454 /nfs/dbraw/zinc/00/74/54/426007454.db2.gz MDCROZGYVRSHIJ-JYJNAYRXSA-N 0 0 317.385 2.987 10 0 DFAERN O=Cc1ccc(Cl)cc1N1CCC(C(=O)N2CCCC2)CC1 ZINC000145782440 426258330 /nfs/dbraw/zinc/25/83/30/426258330.db2.gz IULSEDBZVKUQGT-UHFFFAOYSA-N 0 0 320.820 2.991 10 0 DFAERN CN1CCn2cccc2C12CCN(C(=O)OC(C)(C)C)CC2 ZINC000144422296 426258340 /nfs/dbraw/zinc/25/83/40/426258340.db2.gz UBWDGDFKIOTELV-UHFFFAOYSA-N 0 0 305.422 2.660 10 0 DFAERN CCOc1c(OC)cc(I)cc1OC ZINC000145473432 426258810 /nfs/dbraw/zinc/25/88/10/426258810.db2.gz HBEMAZRRPZVTOJ-UHFFFAOYSA-N 0 0 308.115 2.707 10 0 DFAERN Cc1nc(CN(C)C(=O)N[C@@H]2CCC[C@H]3OCC[C@@H]32)cs1 ZINC000151779017 426311973 /nfs/dbraw/zinc/31/19/73/426311973.db2.gz ZUGBGLOBIPXQJT-MGPQQGTHSA-N 0 0 309.435 2.551 10 0 DFAERN Cc1cnc2nc(S(=O)(=O)Cc3ccccc3)sc2c1 ZINC000089229653 426284022 /nfs/dbraw/zinc/28/40/22/426284022.db2.gz PXLPLBSMOZQLFA-UHFFFAOYSA-N 0 0 304.396 2.974 10 0 DFAERN CSc1nccc(NC[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1 ZINC000095076717 426363138 /nfs/dbraw/zinc/36/31/38/426363138.db2.gz TYVWUVIDTRNWAW-LLVKDONJSA-N 0 0 324.450 2.867 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]([S@](=O)Cc2cccnc2)C1 ZINC000095084988 426364279 /nfs/dbraw/zinc/36/42/79/426364279.db2.gz WTTJNESTZHSGFN-FPTDNZKUSA-N 0 0 324.446 2.730 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1COCC(=O)c1ccc[nH]1 ZINC000095085928 426364774 /nfs/dbraw/zinc/36/47/74/426364774.db2.gz WGBOXEFPZBYNFE-LBPRGKRZSA-N 0 0 308.378 2.614 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1COCC(=O)c1ccccn1 ZINC000095085934 426364849 /nfs/dbraw/zinc/36/48/49/426364849.db2.gz QPCUFTCZRQGRAE-ZDUSSCGKSA-N 0 0 320.389 2.680 10 0 DFAERN C[C@H]1CN(c2cc(Cl)ncn2)CCN1C(=O)OC(C)(C)C ZINC000095090735 426365057 /nfs/dbraw/zinc/36/50/57/426365057.db2.gz IFRUSJWLORGMAS-JTQLQIEISA-N 0 0 312.801 2.576 10 0 DFAERN CCCC1(O)CCN(c2cc(N3CCC[C@@H](C)C3)ncn2)CC1 ZINC000340984977 269033216 /nfs/dbraw/zinc/03/32/16/269033216.db2.gz XZUBBWIBTCUFDW-OAHLLOKOSA-N 0 0 318.465 2.844 10 0 DFAERN CSc1ccc(-c2ccccc2C[S@](=O)CC(N)=O)cc1 ZINC000219747836 426573427 /nfs/dbraw/zinc/57/34/27/426573427.db2.gz QOLMUHHRIQHNCE-NRFANRHFSA-N 0 0 319.451 2.810 10 0 DFAERN CN(C)C(=O)C[S@](=O)Cc1cccc(Oc2ccccc2)c1 ZINC000219645651 426573868 /nfs/dbraw/zinc/57/38/68/426573868.db2.gz TYTGZFOQPOVOIW-JOCHJYFZSA-N 0 0 317.410 2.816 10 0 DFAERN COCCCNC(=O)c1ccc(-c2ccc(Cl)cc2N)o1 ZINC000226350057 426620851 /nfs/dbraw/zinc/62/08/51/426620851.db2.gz GFWSSVRUYFEEHI-UHFFFAOYSA-N 0 0 308.765 2.949 10 0 DFAERN CCOC(=O)C(N=Nc1cc(Cl)ccc1Cl)C(C)=O ZINC000223009578 426585877 /nfs/dbraw/zinc/58/58/77/426585877.db2.gz INRPKAVXIHOGSP-LFIBNONCSA-N 0 0 303.145 2.913 10 0 DFAERN CC(C)[C@H]1N(C(=O)NCc2cnc(C3CC3)o2)C[C@]12CCCO2 ZINC000333878362 271399741 /nfs/dbraw/zinc/39/97/41/271399741.db2.gz QYBAEWUPNCAMIY-RHSMWYFYSA-N 0 0 319.405 2.651 10 0 DFAERN COC1(CNC(=O)N2C[C@@]3(CCCO3)[C@@H]2C(C)C)CCCCC1 ZINC000333998271 271413308 /nfs/dbraw/zinc/41/33/08/271413308.db2.gz PNTTVHXKZWJHIJ-YJBOKZPZSA-N 0 0 324.465 2.935 10 0 DFAERN CC(C)(C)C(=O)N1CCC(C(=O)N[C@@H]2CCC[C@H]3C[C@H]32)CC1 ZINC000253393340 427203160 /nfs/dbraw/zinc/20/31/60/427203160.db2.gz WRVPHWMYZLEHNT-RRFJBIMHSA-N 0 0 306.450 2.576 10 0 DFAERN COc1ccc(C=NNC(=O)CNc2ccccc2Cl)cc1 ZINC000257354501 427336462 /nfs/dbraw/zinc/33/64/62/427336462.db2.gz YDZXBSLFAZMEHR-UHFFFAOYSA-N 0 0 317.776 2.911 10 0 DFAERN CCOc1ccc(C#N)c(OCC)c1I ZINC000575648679 430087682 /nfs/dbraw/zinc/08/76/82/430087682.db2.gz IAXPTZKJGATVDG-UHFFFAOYSA-N 0 0 317.126 2.960 10 0 DFAERN OCc1cc(OC(F)F)cc(F)c1I ZINC000575659070 430088534 /nfs/dbraw/zinc/08/85/34/430088534.db2.gz AMTPMYSXLSFPBB-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN Cc1cc(OC(F)F)cc(CO)c1I ZINC000575663948 430089905 /nfs/dbraw/zinc/08/99/05/430089905.db2.gz PUPSOQQDSYXYKS-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN NC(=O)c1c(Cl)ccc(Br)c1OC(F)F ZINC000575678122 430091143 /nfs/dbraw/zinc/09/11/43/430091143.db2.gz SLLNTRHXMXOXBB-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN NC(=O)c1cc(Cl)c(OC(F)F)c(Br)c1 ZINC000575677322 430091468 /nfs/dbraw/zinc/09/14/68/430091468.db2.gz NVKWNEVAQAJWAL-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN NC(=O)c1c(Cl)cc(Cl)cc1I ZINC000575693719 430092356 /nfs/dbraw/zinc/09/23/56/430092356.db2.gz BRLSKIPMGBNMJY-UHFFFAOYSA-N 0 0 315.925 2.697 10 0 DFAERN NC(=O)c1c(Br)c(F)ccc1OC(F)(F)F ZINC000575689344 430092416 /nfs/dbraw/zinc/09/24/16/430092416.db2.gz DQCBIYSXXVNPPJ-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN NC(=O)c1c(F)cc(Br)cc1OC(F)(F)F ZINC000575688694 430093231 /nfs/dbraw/zinc/09/32/31/430093231.db2.gz ZEAXDEVJQPJZJT-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN CCc1c(I)ccc(C(N)=O)c1SC ZINC000575705874 430095392 /nfs/dbraw/zinc/09/53/92/430095392.db2.gz KKJZPGSPUJKNAE-UHFFFAOYSA-N 0 0 321.183 2.674 10 0 DFAERN COC(=O)Cc1c(F)cc(Br)cc1OC(F)F ZINC000575710961 430095400 /nfs/dbraw/zinc/09/54/00/430095400.db2.gz LSPVTDMHSJTRJH-UHFFFAOYSA-N 0 0 313.069 2.905 10 0 DFAERN CCOC(=O)c1cc(I)c(C)c(OC)c1 ZINC000575706362 430096091 /nfs/dbraw/zinc/09/60/91/430096091.db2.gz QEYYGUOYJYMNDG-UHFFFAOYSA-N 0 0 320.126 2.785 10 0 DFAERN COc1c(N)c(C(F)(F)F)ccc1I ZINC000575726997 430096608 /nfs/dbraw/zinc/09/66/08/430096608.db2.gz AOZASOVUNDCARQ-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN CCOC(=O)c1cc(CC)cc(N)c1I ZINC000575724049 430097139 /nfs/dbraw/zinc/09/71/39/430097139.db2.gz QONVKTJOOVPDLW-UHFFFAOYSA-N 0 0 319.142 2.613 10 0 DFAERN COC(=O)Cc1cc(C(F)(F)F)cc(O)c1Br ZINC000575712659 430097332 /nfs/dbraw/zinc/09/73/32/430097332.db2.gz MLSUXHNNZXXEFJ-UHFFFAOYSA-N 0 0 313.069 2.889 10 0 DFAERN COC(=O)c1cc(N)c(Br)cc1Br ZINC000575728776 430098066 /nfs/dbraw/zinc/09/80/66/430098066.db2.gz INBLVFDRBBNAIN-UHFFFAOYSA-N 0 0 308.957 2.580 10 0 DFAERN COC(=O)c1cc(OC(F)(F)F)cc(OC(F)F)c1N ZINC000575730856 430098178 /nfs/dbraw/zinc/09/81/78/430098178.db2.gz WINCGYTXKGWKOO-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN COC(=O)c1cc(Br)c(N)cc1Br ZINC000575730508 430098767 /nfs/dbraw/zinc/09/87/67/430098767.db2.gz STRIUXJJKOTOFI-UHFFFAOYSA-N 0 0 308.957 2.580 10 0 DFAERN O=C(c1ccoc1)N1CCCC[C@H]1c1nnc(-c2ccncc2)[nH]1 ZINC000575313061 430079144 /nfs/dbraw/zinc/07/91/44/430079144.db2.gz YNYZVTSHJIGRIJ-AWEZNQCLSA-N 0 0 323.356 2.827 10 0 DFAERN COC(=O)Cc1cc(N)cc(C(F)(F)F)c1Br ZINC000575379964 430079695 /nfs/dbraw/zinc/07/96/95/430079695.db2.gz OIVDONGOCYOXCT-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN COC(=O)c1cc(Br)cc(N)c1OC(F)(F)F ZINC000575381093 430080204 /nfs/dbraw/zinc/08/02/04/430080204.db2.gz NZMZAYFNRPDXLD-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN COC(=O)Cc1c(N)cc(Br)cc1C(F)(F)F ZINC000575379772 430080209 /nfs/dbraw/zinc/08/02/09/430080209.db2.gz BXWYEMGYWNQKGV-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN COC(=O)Cc1cc(Br)cc(C(F)(F)F)c1N ZINC000575379938 430080255 /nfs/dbraw/zinc/08/02/55/430080255.db2.gz MHYQOYZOSDLFHO-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN CCc1c(S(N)(=O)=O)ccc(C(F)(F)F)c1C(F)(F)F ZINC000575381187 430080534 /nfs/dbraw/zinc/08/05/34/430080534.db2.gz WJRKIRZOCFNBER-UHFFFAOYSA-N 0 0 321.242 2.934 10 0 DFAERN COC(=O)Cc1cc(OC(F)(F)F)c(N)cc1C(F)(F)F ZINC000575637488 430087058 /nfs/dbraw/zinc/08/70/58/430087058.db2.gz AFWXGFGYSBBHEI-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN COC(=O)c1ccc(C(F)(F)F)c(N)c1OC(F)(F)F ZINC000575638121 430087114 /nfs/dbraw/zinc/08/71/14/430087114.db2.gz OLHCPFCPSAFWDT-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN COC(=O)Cc1c(N)c(C(F)(F)F)ccc1OC(F)(F)F ZINC000575638951 430087204 /nfs/dbraw/zinc/08/72/04/430087204.db2.gz YADBBEGZLQZBGJ-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN CCOc1cc(C(C)=O)c(C#N)cc1I ZINC000575646258 430087321 /nfs/dbraw/zinc/08/73/21/430087321.db2.gz MPXWDPVWWQISFW-UHFFFAOYSA-N 0 0 315.110 2.764 10 0 DFAERN COC(=O)Cc1cc(N)c(OC(F)(F)F)cc1C(F)(F)F ZINC000575638318 430087399 /nfs/dbraw/zinc/08/73/99/430087399.db2.gz RLBCWCKDBGETNR-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN CCOc1cc(I)c(C#N)c(C(C)=O)c1 ZINC000575646681 430087579 /nfs/dbraw/zinc/08/75/79/430087579.db2.gz OJOKYLGVZIAFLN-UHFFFAOYSA-N 0 0 315.110 2.764 10 0 DFAERN COC(=O)Cc1c(N)ccc(OC(F)(F)F)c1C(F)(F)F ZINC000575637650 430087652 /nfs/dbraw/zinc/08/76/52/430087652.db2.gz GZOATSMBWQIJAU-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN COC(=O)c1cc2ccc(I)cc2o1 ZINC000095626857 277425171 /nfs/dbraw/zinc/42/51/71/277425171.db2.gz MKTDRIIDTXTGBH-UHFFFAOYSA-N 0 0 302.067 2.824 10 0 DFAERN COc1ccnc2c1ccn2S(=O)(=O)c1ccc(C)cc1 ZINC000079034100 277475315 /nfs/dbraw/zinc/47/53/15/277475315.db2.gz QSMZBAXXKPHQDQ-UHFFFAOYSA-N 0 0 302.355 2.590 10 0 DFAERN C[C@@H](CC(=O)Nc1nc(C2CC2)cs1)N1CCCCC1=O ZINC000189040016 278222740 /nfs/dbraw/zinc/22/27/40/278222740.db2.gz OLBANMQDQPYJET-JTQLQIEISA-N 0 0 307.419 2.750 10 0 DFAERN CC1(C)CN(C(=O)[C@H]2CC(F)(F)CN2)C[C@H]1c1ccccc1 ZINC000263055763 278316101 /nfs/dbraw/zinc/31/61/01/278316101.db2.gz UYMQGMMKNSDXOY-UONOGXRCSA-N 0 0 308.372 2.636 10 0 DFAERN Cc1cc(=O)c(N)nn1-c1cc(C(F)(F)F)ccc1Cl ZINC000000013294 278624599 /nfs/dbraw/zinc/62/45/99/278624599.db2.gz FJNVSIKLUXZAPL-UHFFFAOYSA-N 0 0 303.671 2.795 10 0 DFAERN Cc1nc2c(cnn2C)c(N2CC(C)(C)[C@H]2c2ccncc2)n1 ZINC000330313592 279113758 /nfs/dbraw/zinc/11/37/58/279113758.db2.gz XHUVTNKRIFCQPJ-CQSZACIVSA-N 0 0 308.389 2.654 10 0 DFAERN O=C(N[C@H]1CCCc2c(O)cccc21)c1cnn2c1CCCC2 ZINC000190243458 279961381 /nfs/dbraw/zinc/96/13/81/279961381.db2.gz UTFVBVAYGJPQGX-HNNXBMFYSA-N 0 0 311.385 2.732 10 0 DFAERN CC(C)[C@H]1N(C(=O)N[C@@H](C)c2cccnc2)C[C@]12CCCO2 ZINC000297903011 280455977 /nfs/dbraw/zinc/45/59/77/280455977.db2.gz SKOFJLBHDZMYIZ-YSVLISHTSA-N 0 0 303.406 2.742 10 0 DFAERN N[C@H](c1ccc(F)c(I)c1)C(F)(F)F ZINC000072196106 295332536 /nfs/dbraw/zinc/33/25/36/295332536.db2.gz OATLJONCXRBFIR-SSDOTTSWSA-N 0 0 319.039 2.992 10 0 DFAERN Nc1nc(-c2ccc3c(c2)OCCO3)c(Br)s1 ZINC000057657819 295366388 /nfs/dbraw/zinc/36/63/88/295366388.db2.gz DGWWYSMALZXXMI-UHFFFAOYSA-N 0 0 313.176 2.926 10 0 DFAERN C[C@H](C[C@@H]1CCCO1)NC(=O)N[C@H]1CCO[C@H]1c1ccccc1 ZINC000332951417 316292152 /nfs/dbraw/zinc/29/21/52/316292152.db2.gz ZFJQQBNZFKAEMX-IWCQGFGOSA-N 0 0 318.417 2.773 10 0 DFAERN Cc1noc([C@@H]2CC[C@H](CNC(=O)C3C[C@@H](C)C[C@H](C)C3)O2)n1 ZINC000332976184 316294632 /nfs/dbraw/zinc/29/46/32/316294632.db2.gz GZSMQJYAKVJSJS-AZHAFVHUSA-N 0 0 321.421 2.787 10 0 DFAERN CCc1cc(C(F)(F)F)nc(I)n1 ZINC000238317422 331747454 /nfs/dbraw/zinc/74/74/54/331747454.db2.gz SQFUUYKOZVLKIN-UHFFFAOYSA-N 0 0 302.037 2.662 10 0 DFAERN CC[C@H](C(=O)Oc1ccccc1)S(=O)(=O)Oc1ccccc1 ZINC000584600458 337370666 /nfs/dbraw/zinc/37/06/66/337370666.db2.gz CVQRDRZEQBWGCZ-OAHLLOKOSA-N 0 0 320.366 2.779 10 0 DFAERN CCOC(=O)[C@H](Oc1cccc(Cl)c1)C(=O)C(F)(F)F ZINC000584600781 337370855 /nfs/dbraw/zinc/37/08/55/337370855.db2.gz SXSCCWSRMDLPKJ-SECBINFHSA-N 0 0 310.655 2.782 10 0 DFAERN CC(C)CNC(=O)c1ccc(-c2cnccc2Cl)[nH]c1=O ZINC000584613139 337372603 /nfs/dbraw/zinc/37/26/03/337372603.db2.gz FMBLABXZKQPZMO-UHFFFAOYSA-N 0 0 305.765 2.888 10 0 DFAERN COC(=O)C(CCCC(N)=O)(c1ccccc1)c1ccccc1 ZINC000584595242 337373967 /nfs/dbraw/zinc/37/39/67/337373967.db2.gz BWALMIQSLGASDK-UHFFFAOYSA-N 0 0 311.381 2.801 10 0 DFAERN OCc1cc(Br)cc(NC[C@H]2CCCO2)c1F ZINC000584596189 337374169 /nfs/dbraw/zinc/37/41/69/337374169.db2.gz ZODKWOPXEGMQHU-SNVBAGLBSA-N 0 0 304.159 2.671 10 0 DFAERN CCOC(=O)[C@H](Cc1ccccc1)c1cc(OC)c(N)cn1 ZINC000584628829 337376417 /nfs/dbraw/zinc/37/64/17/337376417.db2.gz UFSKUPGPQDOXDY-CYBMUJFWSA-N 0 0 300.358 2.562 10 0 DFAERN CC[C@]1(c2ccccc2)C(=O)N=C(Cc2ccccc2)NC1=O ZINC000584656022 337377979 /nfs/dbraw/zinc/37/79/79/337377979.db2.gz VLBLXHWQPRROPM-UHFFFAOYSA-N 0 0 306.365 2.632 10 0 DFAERN CCCC[C@H]1CC[C@@H](C(C(=O)OCC)C(=O)OCC)CC1=O ZINC000584650651 337380834 /nfs/dbraw/zinc/38/08/34/337380834.db2.gz ATAGCNVDORBVBY-QWHCGFSZSA-N 0 0 312.406 2.904 10 0 DFAERN CCOC(=O)[C@H](CNC(=O)OC(C)(C)C)c1cccc(OC)c1 ZINC000309677298 337388234 /nfs/dbraw/zinc/38/82/34/337388234.db2.gz XOZJCMCSTKNHJJ-CQSZACIVSA-N 0 0 323.389 2.867 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@](O)(C(F)(F)F)C(F)(F)C1 ZINC000504815837 337703542 /nfs/dbraw/zinc/70/35/42/337703542.db2.gz IXYHNGDUMGISFM-SECBINFHSA-N 0 0 305.243 2.556 10 0 DFAERN COc1ccc(C[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2O)cc1 ZINC000229631451 340528097 /nfs/dbraw/zinc/52/80/97/340528097.db2.gz WMLRVFWCEIPDCZ-ZBFHGGJFSA-N 0 0 321.417 2.856 10 0 DFAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CCOC2(CCCCC2)C1 ZINC000328642515 534687097 /nfs/dbraw/zinc/68/70/97/534687097.db2.gz FZDNXTIYUWJTFS-AWEZNQCLSA-N 0 0 308.422 2.837 10 0 DFAERN Cc1n[nH]c(C)c1[C@@H]1COCCN1Cc1nc(C2CC2)cs1 ZINC000329660016 534841299 /nfs/dbraw/zinc/84/12/99/534841299.db2.gz OICKCDQQSWCYDA-AWEZNQCLSA-N 0 0 318.446 2.934 10 0 DFAERN CC(=O)N1CSC[C@@H]1c1nc([C@@H](C)c2cccs2)no1 ZINC000329685772 526678909 /nfs/dbraw/zinc/67/89/09/526678909.db2.gz FPPBYMTYLARVFV-WCBMZHEXSA-N 0 0 309.416 2.877 10 0 DFAERN CCO[C@@H]1C[C@H](N(C)C(=O)C[C@H]2CCCCNC2=O)C12CCC2 ZINC000329575944 527895935 /nfs/dbraw/zinc/89/59/35/527895935.db2.gz VRNHNZMFBGAABD-QLFBSQMISA-N 0 0 322.449 2.939 10 0 DFAERN CCCN(C[C@H]1CCCCO1)C(=O)C[C@@H]1CCCCNC1=O ZINC000329270398 528126013 /nfs/dbraw/zinc/12/60/13/528126013.db2.gz HMHFGOFZLQQTFE-LSDHHAIUSA-N 0 0 310.438 2.941 10 0 DFAERN CC(C)N1CCO[C@@H](c2noc([C@@H](C)N3CCCCCC3)n2)C1 ZINC000328601104 529051066 /nfs/dbraw/zinc/05/10/66/529051066.db2.gz DYGWPGMFEIIYIC-HUUCEWRRSA-N 0 0 322.453 2.788 10 0 DFAERN O=C([O-])CC[NH2+][C@@H]1CCCOc2cc(Br)ccc21 ZINC000037252590 597241092 /nfs/dbraw/zinc/24/10/92/597241092.db2.gz CDQSFYVNCACMQU-LLVKDONJSA-N 0 0 314.179 2.727 10 0 DFAERN CC(C)[C@H]([NH2+][C@H]1CCN(Cc2ccccc2)[C@H](C)C1)C(=O)[O-] ZINC000379616652 598196864 /nfs/dbraw/zinc/19/68/64/598196864.db2.gz MCDQHNZPQYOOJX-PVAVHDDUSA-N 0 0 304.434 2.738 10 0 DFAERN CCC[C@](C)([NH2+]CC(=O)Nc1cccc(Cl)c1C)C(=O)[O-] ZINC000036808546 600154479 /nfs/dbraw/zinc/15/44/79/600154479.db2.gz ODBDMWKNHMJLKK-HNNXBMFYSA-N 0 0 312.797 2.820 10 0 DFAERN CC(C)[N@H+](CCC(=O)[O-])CCC(=O)Nc1cccc(Cl)c1 ZINC000037596316 600223043 /nfs/dbraw/zinc/22/30/43/600223043.db2.gz LZPBCYYAGGFSBL-UHFFFAOYSA-N 0 0 312.797 2.854 10 0 DFAERN C[C@H](C[NH2+][C@@H](C(=O)[O-])c1ccccc1)N(C)Cc1ccccc1 ZINC000390588052 600436518 /nfs/dbraw/zinc/43/65/18/600436518.db2.gz YQNWJXISJAMJDN-CRAIPNDOSA-N 0 0 312.413 2.922 10 0 DFAERN C[C@H]1CN(Cc2ccccc2)C[C@@H]1[NH2+]C1CCC(C(=O)[O-])CC1 ZINC000389784461 601559906 /nfs/dbraw/zinc/55/99/06/601559906.db2.gz KQRZAKJWGDTLLC-KUQKPQIMSA-N 0 0 316.445 2.740 10 0 DFAERN C[C@@H]1C[C@@H]([NH2+]Cc2ccoc2C(=O)[O-])CN1Cc1ccccc1 ZINC000398061536 605116341 /nfs/dbraw/zinc/11/63/41/605116341.db2.gz WSLGZOHVUQPQFW-CZUORRHYSA-N 0 0 314.385 2.730 10 0 DFAERN CC(C)(C)OC(=O)NCCc1cc(C=O)nc(C(F)(F)F)c1 ZINC000095768063 185384037 /nfs/dbraw/zinc/38/40/37/185384037.db2.gz ONDBNDIVRQNXPZ-UHFFFAOYSA-N 0 0 318.295 2.980 10 0 DFAERN COc1cc(I)c(C(C)=O)cc1OC ZINC000220035277 398347084 /nfs/dbraw/zinc/34/70/84/398347084.db2.gz CSVRFDSTSANBER-UHFFFAOYSA-N 0 0 306.099 2.511 10 0 DFAERN O=C(C[C@H]1CCCCC(=O)N1)N1CCCC2(CCOCC2)C1 ZINC000328652065 231285678 /nfs/dbraw/zinc/28/56/78/231285678.db2.gz JWENUWFVHWDCDF-CQSZACIVSA-N 0 0 308.422 2.695 10 0 DFAERN O=C(C[C@H]1CCCCC(=O)N1)N1CC[C@H](Nc2ccccc2)C1 ZINC000328677464 231302440 /nfs/dbraw/zinc/30/24/40/231302440.db2.gz SEIAXVIGYGYILK-CVEARBPZSA-N 0 0 315.417 2.989 10 0 DFAERN Ic1nsc(CC[C@@H]2CCCCO2)n1 ZINC000230112310 398356414 /nfs/dbraw/zinc/35/64/14/398356414.db2.gz URKXWAUFXJZSGT-ZETCQYMHSA-N 0 0 324.187 2.644 10 0 DFAERN Ic1nsc(Cc2ccsc2)n1 ZINC000230111533 398356684 /nfs/dbraw/zinc/35/66/84/398356684.db2.gz QAFHYSGKCUSAQN-UHFFFAOYSA-N 0 0 308.169 2.795 10 0 DFAERN O=C(CN1CCC[C@@H](n2cccn2)C1)Nc1ccc2c(c1)CCC2 ZINC000328683774 231306883 /nfs/dbraw/zinc/30/68/83/231306883.db2.gz DPZJJBZVVRZEEQ-GOSISDBHSA-N 0 0 324.428 2.647 10 0 DFAERN C[C@@H]1CC[C@H](C)[C@@H](CCCC[NH2+]CCOS(=O)([O-])=S)C1 ZINC000005763650 398352836 /nfs/dbraw/zinc/35/28/36/398352836.db2.gz VMFXVPAUHSYJHT-RDBSUJKOSA-N 0 0 323.524 2.970 10 0 DFAERN CCc1ocnc1C(=O)N1CCN[C@H](c2cccc(Cl)c2)C1 ZINC000328674905 231301868 /nfs/dbraw/zinc/30/18/68/231301868.db2.gz KFXUOXNSCGZRGO-ZDUSSCGKSA-N 0 0 319.792 2.677 10 0 DFAERN COc1cccc(-c2nc(I)ns2)c1 ZINC000230111222 398355927 /nfs/dbraw/zinc/35/59/27/398355927.db2.gz IBWIUPUNTMRNEF-UHFFFAOYSA-N 0 0 318.139 2.818 10 0 DFAERN Cc1cc([C@@H]2CCCN(C(=O)CCc3cncc(F)c3)C2)[nH]n1 ZINC000328756432 231330750 /nfs/dbraw/zinc/33/07/50/231330750.db2.gz UFBRJPYAYKXKLC-CQSZACIVSA-N 0 0 316.380 2.591 10 0 DFAERN C[C@H](O)[C@H](C)Sc1ccc(N)cc1I ZINC000235606629 398361449 /nfs/dbraw/zinc/36/14/49/398361449.db2.gz XQILVWXDMMHXSC-BQBZGAKWSA-N 0 0 323.199 2.735 10 0 DFAERN c1csc([C@H]2CN(Cc3nc4cccnc4s3)CCO2)n1 ZINC000328898628 231380447 /nfs/dbraw/zinc/38/04/47/231380447.db2.gz WTEFBKPOULECNW-LLVKDONJSA-N 0 0 318.427 2.721 10 0 DFAERN CC[C@H](C(=O)OC)c1ccccc1I ZINC000238301763 398377390 /nfs/dbraw/zinc/37/73/90/398377390.db2.gz BQISYIIIAZDCDO-QMMMGPOBSA-N 0 0 304.127 2.958 10 0 DFAERN O=C(Nc1ccc2c(c1)CCO2)c1ncoc1[C@H]1CCCO1 ZINC000329305157 231494251 /nfs/dbraw/zinc/49/42/51/231494251.db2.gz OOMNSXIBBBNAND-CYBMUJFWSA-N 0 0 300.314 2.713 10 0 DFAERN COc1nc(I)ccc1OC(F)(F)F ZINC000238388974 398377659 /nfs/dbraw/zinc/37/76/59/398377659.db2.gz KUJAPZRSLMLMFF-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN Fc1c(I)cncc1OC(F)(F)F ZINC000238565371 398378231 /nfs/dbraw/zinc/37/82/31/398378231.db2.gz MNNNDBGUWLDDEI-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN Cc1cc(I)ncc1OC(F)(F)F ZINC000238550619 398378526 /nfs/dbraw/zinc/37/85/26/398378526.db2.gz VVUFUNNLTGOROU-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN OCc1cccc(Br)c1I ZINC000238726923 398378552 /nfs/dbraw/zinc/37/85/52/398378552.db2.gz LXHZFEXYXUTRTJ-UHFFFAOYSA-N 0 0 312.932 2.546 10 0 DFAERN Cc1cnc(I)c(OC(F)(F)F)c1 ZINC000238528068 398378575 /nfs/dbraw/zinc/37/85/75/398378575.db2.gz RJZCBKRAZFWXSJ-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN O=C1CCOc2c(I)cc(Cl)cc21 ZINC000082021060 398378753 /nfs/dbraw/zinc/37/87/53/398378753.db2.gz QSKVESLFHBQCEV-UHFFFAOYSA-N 0 0 308.502 2.910 10 0 DFAERN FC(F)n1ccnc1CN1CCC(c2noc(C3CC3)n2)CC1 ZINC000329574755 231563866 /nfs/dbraw/zinc/56/38/66/231563866.db2.gz AWKLIRDHWGZIIP-UHFFFAOYSA-N 0 0 323.347 2.918 10 0 DFAERN C[C@H](c1cnn(C)c1)N(C)C(=O)NC[C@H]1[C@@H]2c3ccccc3C[C@H]12 ZINC000245730117 398387250 /nfs/dbraw/zinc/38/72/50/398387250.db2.gz IASKZMQDPIHCFA-BDQAWRDZSA-N 0 0 324.428 2.708 10 0 DFAERN CCn1c(=O)ccc2cnc(Nc3ccc(N(C)C)cc3)nc21 ZINC000013835415 398388649 /nfs/dbraw/zinc/38/86/49/398388649.db2.gz DCPZNPCJNAXVMT-UHFFFAOYSA-N 0 0 309.373 2.621 10 0 DFAERN COc1ccccc1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000017160241 398402940 /nfs/dbraw/zinc/40/29/40/398402940.db2.gz YWSBQMCOYBSYCS-UHFFFAOYSA-N 0 0 316.273 2.958 10 0 DFAERN C[C@@H](c1cnccn1)N1CCC[C@H]1CNC(=O)OC(C)(C)C ZINC000257354570 398427785 /nfs/dbraw/zinc/42/77/85/398427785.db2.gz YNBDLNUKYCPELV-STQMWFEESA-N 0 0 306.410 2.527 10 0 DFAERN C[C@@H]1CN(C(=O)c2ccc(-c3ccccc3N)o2)C[C@H](C)O1 ZINC000226301225 201773171 /nfs/dbraw/zinc/77/31/71/201773171.db2.gz POCVCQDTEDEQMO-TXEJJXNPSA-N 0 0 300.358 2.778 10 0 DFAERN COc1cc(/C=C/C(N)=O)ccc1OCc1cccc(F)c1 ZINC000226335824 201776768 /nfs/dbraw/zinc/77/67/68/201776768.db2.gz UINISCSNENETLU-SOFGYWHQSA-N 0 0 301.317 2.912 10 0 DFAERN CC(C)(Br)C(=O)Nc1cncc(Br)c1 ZINC000300970570 398493780 /nfs/dbraw/zinc/49/37/80/398493780.db2.gz QPOBNZARWFWGFU-UHFFFAOYSA-N 0 0 322.000 2.956 10 0 DFAERN OCCCNc1cc(I)ccc1Cl ZINC000300756354 398493900 /nfs/dbraw/zinc/49/39/00/398493900.db2.gz CKMDJJBTVWNNIE-UHFFFAOYSA-N 0 0 311.550 2.739 10 0 DFAERN Brc1nc(Br)n(Cc2cccs2)n1 ZINC000306153356 398507563 /nfs/dbraw/zinc/50/75/63/398507563.db2.gz ASYQSDLUPMUSBJ-UHFFFAOYSA-N 0 0 323.013 2.913 10 0 DFAERN CNc1nc(CN2C(=O)c3ccccc3C2=O)nc2sccc21 ZINC000306281137 398507923 /nfs/dbraw/zinc/50/79/23/398507923.db2.gz HLJWHQOPXIYOAF-UHFFFAOYSA-N 0 0 324.365 2.529 10 0 DFAERN O[C@@H](c1ccc[nH]1)c1sccc1I ZINC000306559366 398508666 /nfs/dbraw/zinc/50/86/66/398508666.db2.gz LHHWPSMIQVJINI-QMMMGPOBSA-N 0 0 305.140 2.763 10 0 DFAERN Cc1nn(CC[C@H]2CCOC2)c(C)c1I ZINC000306582808 398508671 /nfs/dbraw/zinc/50/86/71/398508671.db2.gz PJBHSQCMPCJXLO-JTQLQIEISA-N 0 0 320.174 2.531 10 0 DFAERN N[C@H](c1csc(I)c1)c1cscn1 ZINC000306683089 398509424 /nfs/dbraw/zinc/50/94/24/398509424.db2.gz URMOZZYONYWPAJ-MRVPVSSYSA-N 0 0 322.196 2.857 10 0 DFAERN OCc1c(Br)cc(Br)c(F)c1F ZINC000307290573 398510722 /nfs/dbraw/zinc/51/07/22/398510722.db2.gz IVUJQQDBFBQJTC-UHFFFAOYSA-N 0 0 301.912 2.982 10 0 DFAERN CC(C)NC(=O)c1cc(Br)c(Br)[nH]1 ZINC000307283956 398510763 /nfs/dbraw/zinc/51/07/63/398510763.db2.gz KJYXKCSMOYFNCX-UHFFFAOYSA-N 0 0 309.989 2.678 10 0 DFAERN CC1(C)CN(C(=O)c2sccc2I)C1 ZINC000307482611 398511660 /nfs/dbraw/zinc/51/16/60/398511660.db2.gz ZBXBIEZWLGHNQL-UHFFFAOYSA-N 0 0 321.183 2.835 10 0 DFAERN CCc1ccc(CCCC[NH2+]CCSS(=O)(=O)[O-])cc1 ZINC000031570164 398518414 /nfs/dbraw/zinc/51/84/14/398518414.db2.gz YJIRACDAEDFLAI-UHFFFAOYSA-N 0 0 317.476 2.697 10 0 DFAERN CCCCCn1c(=O)oc(=O)c2cc(Br)ccc21 ZINC000033494491 398545405 /nfs/dbraw/zinc/54/54/05/398545405.db2.gz FTAXHJAAJIDOOS-UHFFFAOYSA-N 0 0 312.163 2.907 10 0 DFAERN Nc1cc(F)ccc1NS(=O)(=O)c1cccc(Cl)c1 ZINC000034955813 398549274 /nfs/dbraw/zinc/54/92/74/398549274.db2.gz YSZHDIZYNDOMHE-UHFFFAOYSA-N 0 0 300.742 2.862 10 0 DFAERN COc1ccc(S(=O)(=O)Nc2ccc(N)cc2Cl)cc1 ZINC000034955748 398549782 /nfs/dbraw/zinc/54/97/82/398549782.db2.gz FOPNKEYOMSLHEW-UHFFFAOYSA-N 0 0 312.778 2.732 10 0 DFAERN NC(=O)C[S@@](=O)Cc1ccc(Oc2ccccc2Cl)cc1 ZINC000034640193 398548761 /nfs/dbraw/zinc/54/87/61/398548761.db2.gz UXYIKXIZKXRBKQ-OAQYLSRUSA-N 0 0 323.801 2.866 10 0 DFAERN CCOC(=O)c1ccc(OCCC[C@@H](C#N)C(=O)OCC)cc1 ZINC000034385385 398548766 /nfs/dbraw/zinc/54/87/66/398548766.db2.gz UNRPMUXGSCHRNF-AWEZNQCLSA-N 0 0 319.357 2.725 10 0 DFAERN CN(C)C(=O)C[S@@](=O)Cc1cccc(-c2ccccc2)c1 ZINC000035823755 398551758 /nfs/dbraw/zinc/55/17/58/398551758.db2.gz FRUDFBYRKFOOQS-OAQYLSRUSA-N 0 0 301.411 2.691 10 0 DFAERN CCOC(=O)[C@H](Cc1ccccc1)Oc1ccc(CO)cc1 ZINC000038316551 398556718 /nfs/dbraw/zinc/55/67/18/398556718.db2.gz YFZLLZBKAHJIRY-KRWDZBQOSA-N 0 0 300.354 2.732 10 0 DFAERN O=S1(=O)N=C(c2cccc(Br)c2)c2ccccc21 ZINC000039350865 398559477 /nfs/dbraw/zinc/55/94/77/398559477.db2.gz NSDGKYBVORYVBP-UHFFFAOYSA-N 0 0 322.183 2.989 10 0 DFAERN C[C@H](CNC(=O)Cc1ccc(Cl)c(Cl)c1)C(N)=S ZINC000070579250 190907400 /nfs/dbraw/zinc/90/74/00/190907400.db2.gz DFVJSVWQCDIMEP-SSDOTTSWSA-N 0 0 305.230 2.574 10 0 DFAERN CC(C)(C)OC(=O)NOC1CCN(C(=O)OC(C)(C)C)CC1 ZINC000071257528 190949382 /nfs/dbraw/zinc/94/93/82/190949382.db2.gz KDYOXHDWIHAPTN-UHFFFAOYSA-N 0 0 316.398 2.842 10 0 DFAERN CC(C)(C)OC(=O)N1CCN(CC(=O)c2cccc(F)c2)CC1 ZINC000070459538 398594923 /nfs/dbraw/zinc/59/49/23/398594923.db2.gz QUGOSUAKRQGMDT-UHFFFAOYSA-N 0 0 322.380 2.561 10 0 DFAERN Cc1cccc(C(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000070459539 398595138 /nfs/dbraw/zinc/59/51/38/398595138.db2.gz RPXNNLKFFKNKFY-UHFFFAOYSA-N 0 0 318.417 2.730 10 0 DFAERN CO[C@@H]1CCC[C@@H](n2cc(I)cn2)C1 ZINC000070679647 398595143 /nfs/dbraw/zinc/59/51/43/398595143.db2.gz ALUURPPSJAQZLV-NXEZZACHSA-N 0 0 306.147 2.618 10 0 DFAERN Cc1ccccc1C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1 ZINC000070459537 398595317 /nfs/dbraw/zinc/59/53/17/398595317.db2.gz SFGFBVVQXSYLQG-UHFFFAOYSA-N 0 0 318.417 2.730 10 0 DFAERN Cc1nn([C@H]2CC[C@H](C)C2)c(N)c1I ZINC000070763210 398598216 /nfs/dbraw/zinc/59/82/16/398598216.db2.gz QVPAFWVZWPKRON-XPUUQOCRSA-N 0 0 305.163 2.739 10 0 DFAERN Fc1cccc(-c2nnc(I)s2)c1 ZINC000071051978 398609076 /nfs/dbraw/zinc/60/90/76/398609076.db2.gz ZYFSMVVLCVPBHC-UHFFFAOYSA-N 0 0 306.103 2.949 10 0 DFAERN Ic1nnc(CCc2ccccc2)s1 ZINC000071052189 398609724 /nfs/dbraw/zinc/60/97/24/398609724.db2.gz AHBVEQVMUMYVSE-UHFFFAOYSA-N 0 0 316.167 2.928 10 0 DFAERN COc1ccc(-c2cc(C[C@@H](C)O)ccc2O)cc1C[C@@H](C)O ZINC000072142320 398612597 /nfs/dbraw/zinc/61/25/97/398612597.db2.gz NUXDOJPLSMOYCM-CHWSQXEVSA-N 0 0 316.397 2.914 10 0 DFAERN CCOC(=O)c1cnn(-c2cccc(F)c2)c1Br ZINC000072190374 191073179 /nfs/dbraw/zinc/07/31/79/191073179.db2.gz JHGLYRLEMXLTRC-UHFFFAOYSA-N 0 0 313.126 2.951 10 0 DFAERN CC(=O)OCc1cccc(CCCCO)c1Br ZINC000072191296 191073697 /nfs/dbraw/zinc/07/36/97/191073697.db2.gz VKWGQNOMJNYBCY-UHFFFAOYSA-N 0 0 301.180 2.827 10 0 DFAERN COc1ccc([C@H]([NH3+])CC(=O)[O-])cc1OCc1ccccc1 ZINC000044214861 398637858 /nfs/dbraw/zinc/63/78/58/398637858.db2.gz KQWGZZKVZHAPOR-CQSZACIVSA-N 0 0 301.342 2.749 10 0 DFAERN COCCNC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1 ZINC000044441876 398643289 /nfs/dbraw/zinc/64/32/89/398643289.db2.gz IKBGVVJDFOBFOY-UHFFFAOYSA-N 0 0 310.357 2.998 10 0 DFAERN O=C(COc1ccccc1)NCCOc1cccc2cccnc21 ZINC000044455719 398644207 /nfs/dbraw/zinc/64/42/07/398644207.db2.gz NHKJICCBZBEZDV-UHFFFAOYSA-N 0 0 322.364 2.809 10 0 DFAERN O=C(N[C@H]1CCCC[C@H]1N1C(=O)CSC1=O)C1CCCCC1 ZINC000044449434 398644564 /nfs/dbraw/zinc/64/45/64/398644564.db2.gz QJJBQDAWTLUNSP-QWHCGFSZSA-N 0 0 324.446 2.690 10 0 DFAERN C=Cc1cncc2c1cc1n(c2=O)CCc2cc(OC)c(O)cc2-1 ZINC000000898380 290907342 /nfs/dbraw/zinc/90/73/42/290907342.db2.gz JWOCTFIJQXTYOK-UHFFFAOYSA-N 0 0 320.348 2.977 10 0 biogenic,in-vitro DFAERN COCc1nc([C@H]2CCCCCN2C(=O)c2ccccc2)no1 ZINC000096001264 398658464 /nfs/dbraw/zinc/65/84/64/398658464.db2.gz IDYAPXHYUHUQMN-CQSZACIVSA-N 0 0 315.373 2.974 10 0 DFAERN Cc1ccc(-c2ccc(C(=O)NCc3ccncc3)c(=O)[nH]2)cc1 ZINC000072451110 191169678 /nfs/dbraw/zinc/16/96/78/191169678.db2.gz VZGXTXIVOPOEMI-UHFFFAOYSA-N 0 0 319.364 2.675 10 0 DFAERN CCc1ccc(-n2ccc3c(c(C)nc4nc(C)nn43)c2=O)cc1 ZINC000072449473 191169851 /nfs/dbraw/zinc/16/98/51/191169851.db2.gz PVLSBJFHTZSMOL-UHFFFAOYSA-N 0 0 319.368 2.608 10 0 DFAERN O=c1[nH]c(NC2CCCC2)nc2nccc(-c3ccncc3)c21 ZINC000072441021 191167119 /nfs/dbraw/zinc/16/71/19/191167119.db2.gz HJZAQYZVAYTGGO-UHFFFAOYSA-N 0 0 307.357 2.735 10 0 DFAERN O=c1[nH]c(NCc2ccco2)nc2nccc(-c3ccccn3)c12 ZINC000072440971 191167288 /nfs/dbraw/zinc/16/72/88/191167288.db2.gz ZIDDCNFAZDKTEH-UHFFFAOYSA-N 0 0 319.324 2.585 10 0 DFAERN CCCN1CN(c2cccc(C)c2)c2nc(C)c(C)c(=O)n2C1 ZINC000072442632 191167316 /nfs/dbraw/zinc/16/73/16/191167316.db2.gz SYOQNVSJSVAEEK-UHFFFAOYSA-N 0 0 312.417 2.947 10 0 DFAERN CCc1nc2n(n1)CC(C(=O)Nc1cccc(Cl)c1)=C(C)N2 ZINC000072466260 191173809 /nfs/dbraw/zinc/17/38/09/191173809.db2.gz FQQAZJAFZYBKAE-UHFFFAOYSA-N 0 0 317.780 2.832 10 0 DFAERN O=C1CCCc2c1cnc1nc(SCc3ccccc3)nn12 ZINC000072466757 191174220 /nfs/dbraw/zinc/17/42/20/191174220.db2.gz ZNCGUAFKHWXDAA-UHFFFAOYSA-N 0 0 310.382 2.936 10 0 DFAERN NC(=S)Cc1cc(Cl)ccc1I ZINC000404893806 398693803 /nfs/dbraw/zinc/69/38/03/398693803.db2.gz DUMJEXHNVNIFHY-UHFFFAOYSA-N 0 0 311.575 2.773 10 0 DFAERN CCc1cc2c(ncn([C@H](C)C(=O)OCC(C)C)c2=O)s1 ZINC000001945050 180903180 /nfs/dbraw/zinc/90/31/80/180903180.db2.gz RMUATYQWBXEWGM-SNVBAGLBSA-N 0 0 308.403 2.781 10 0 DFAERN COC(CNC(=S)Nc1ccc(Cl)cc1Cl)OC ZINC000003171074 180988408 /nfs/dbraw/zinc/98/84/08/180988408.db2.gz IWHSBQIMCXYRRY-UHFFFAOYSA-N 0 0 309.218 2.899 10 0 DFAERN Oc1c(Br)cc(Br)c2c1OCCO2 ZINC000004280441 181092244 /nfs/dbraw/zinc/09/22/44/181092244.db2.gz PEAOKNRZIICYDK-UHFFFAOYSA-N 0 0 309.941 2.688 10 0 DFAERN O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1ccc(-c2cnco2)cc1 ZINC000004389527 181105651 /nfs/dbraw/zinc/10/56/51/181105651.db2.gz SWXIRUOEDICTEH-VZAMPYOESA-N 0 0 306.321 2.653 10 0 DFAERN COc1cc2[nH]c(=O)n(C3CCCCCC3)c(=O)c2cc1OC ZINC000073657879 191337517 /nfs/dbraw/zinc/33/75/17/191337517.db2.gz ARESUTHVKYPCTP-UHFFFAOYSA-N 0 0 318.373 2.602 10 0 DFAERN CCOc1ccncc1-c1ccc(NS(C)(=O)=O)cc1C ZINC000114028829 398743105 /nfs/dbraw/zinc/74/31/05/398743105.db2.gz LOXKIZAQIWSDHX-UHFFFAOYSA-N 0 0 306.387 2.827 10 0 DFAERN O=c1ccc(C2CCC3(CC2)OCCO3)cn1CC(F)(F)F ZINC000114266016 398744204 /nfs/dbraw/zinc/74/42/04/398744204.db2.gz FYSMEEKNZBUGJM-UHFFFAOYSA-N 0 0 317.307 2.811 10 0 DFAERN CCOc1cc(C=O)cc(OCC)c1I ZINC000115283845 398751078 /nfs/dbraw/zinc/75/10/78/398751078.db2.gz MRNFSCMXRMZCBA-UHFFFAOYSA-N 0 0 320.126 2.901 10 0 DFAERN CCCC(=O)N1CCN(c2nc3c(cccc3F)s2)CC1 ZINC000005182029 181213843 /nfs/dbraw/zinc/21/38/43/181213843.db2.gz KITXHWWPMJFRKO-UHFFFAOYSA-N 0 0 307.394 2.884 10 0 DFAERN C[C@@H](Sc1nccc(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1 ZINC000005237951 181219532 /nfs/dbraw/zinc/21/95/32/181219532.db2.gz AEGBCLGXIKRLQF-MRVPVSSYSA-N 0 0 309.778 2.543 10 0 DFAERN COc1ccc(NC(=O)c2ccc(OC(C)=O)cc2)c(OC)c1 ZINC000005378879 181236623 /nfs/dbraw/zinc/23/66/23/181236623.db2.gz CMAJBQGIHNJFRO-UHFFFAOYSA-N 0 0 315.325 2.881 10 0 DFAERN Cc1cccc(Cn2cccc(C(=O)Nc3ccncc3)c2=O)c1 ZINC000005269754 181225181 /nfs/dbraw/zinc/22/51/81/181225181.db2.gz OLCONKIYACEOPW-UHFFFAOYSA-N 0 0 319.364 2.852 10 0 DFAERN Cc1cc(NS(=O)(=O)CC(C)C)ccc1N1CCCC1=O ZINC000005329328 181230370 /nfs/dbraw/zinc/23/03/70/181230370.db2.gz KXSUXCOUEDVBGQ-UHFFFAOYSA-N 0 0 310.419 2.520 10 0 DFAERN COC(=O)Nc1cn2cc([S@](=O)c3ccccc3)ccc2n1 ZINC000005424708 181242132 /nfs/dbraw/zinc/24/21/32/181242132.db2.gz IILMIZOAZZNMIV-QFIPXVFZSA-N 0 0 315.354 2.679 10 0 DFAERN CC(=O)N[C@H](c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000116741813 398762824 /nfs/dbraw/zinc/76/28/24/398762824.db2.gz ANANEWVZGRNJNN-INIZCTEOSA-N 0 0 321.373 2.743 10 0 DFAERN CCOC(=O)CCc1ccc(O)c(C(=O)Nc2cccnc2)c1 ZINC000116767224 398762834 /nfs/dbraw/zinc/76/28/34/398762834.db2.gz VMWGMUQWKLSYDV-UHFFFAOYSA-N 0 0 314.341 2.535 10 0 DFAERN C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cc1ccccc1 ZINC000116915803 398763649 /nfs/dbraw/zinc/76/36/49/398763649.db2.gz IMUVQMPLHMVUDM-AWEZNQCLSA-N 0 0 318.417 2.697 10 0 DFAERN Nc1ncnc2c(Br)cc(Br)cc12 ZINC000005659937 181268863 /nfs/dbraw/zinc/26/88/63/181268863.db2.gz VLJBWEXZJLZBQJ-UHFFFAOYSA-N 0 0 302.957 2.737 10 0 DFAERN COC(=O)c1coc(-c2ccnc(NC(=O)OC(C)(C)C)c2)n1 ZINC000117972854 398767726 /nfs/dbraw/zinc/76/77/26/398767726.db2.gz ZXETVHARXRWJBR-UHFFFAOYSA-N 0 0 319.317 2.870 10 0 DFAERN COC(=O)c1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1 ZINC000118446439 398770248 /nfs/dbraw/zinc/77/02/48/398770248.db2.gz CKSHXYXABZKYKS-UHFFFAOYSA-N 0 0 315.350 2.665 10 0 DFAERN CC(=O)Nc1cccc(Cc2nn(-c3ccccc3)ccc2=O)c1 ZINC000118334010 398770037 /nfs/dbraw/zinc/77/00/37/398770037.db2.gz XQCSERDNULOYNT-UHFFFAOYSA-N 0 0 319.364 2.782 10 0 DFAERN CCc1cc(CNc2cc(CC)c(C)[nH]c2=O)c(=O)[nH]c1C ZINC000005887091 181293204 /nfs/dbraw/zinc/29/32/04/181293204.db2.gz RJIANGMHHUPYLI-UHFFFAOYSA-N 0 0 301.390 2.829 10 0 DFAERN Brc1cc(Br)n(Cc2cncs2)n1 ZINC000129274051 398835408 /nfs/dbraw/zinc/83/54/08/398835408.db2.gz FIFSYTVPWAMKJO-UHFFFAOYSA-N 0 0 323.013 2.913 10 0 DFAERN CCOc1cc(CCNC(=O)Cc2ccccc2)ccc1OC ZINC000137530352 398876483 /nfs/dbraw/zinc/87/64/83/398876483.db2.gz COYVWZSJOJTFAO-UHFFFAOYSA-N 0 0 313.397 2.995 10 0 DFAERN CC(C)(C)OC(=O)N1CCN(c2cc(F)c(N)cc2F)CC1 ZINC000141503749 398895773 /nfs/dbraw/zinc/89/57/73/398895773.db2.gz VLNVQZBFJDRSQX-UHFFFAOYSA-N 0 0 313.348 2.604 10 0 DFAERN Nc1c([N+](=O)[O-])cc(Br)c(F)c1[C@H]1CCCO1 ZINC000143012840 398900859 /nfs/dbraw/zinc/90/08/59/398900859.db2.gz XKKAUGJSYBOLGO-SSDOTTSWSA-N 0 0 305.103 2.930 10 0 DFAERN CCOC(=O)[C@H](C)c1ccc(I)cc1 ZINC000143794972 398903919 /nfs/dbraw/zinc/90/39/19/398903919.db2.gz HRVASSPVJDKKMN-MRVPVSSYSA-N 0 0 304.127 2.958 10 0 DFAERN CCOC(=O)c1cc(-c2cc3c(c(Cl)c2)OCC3)ncn1 ZINC000145269149 398907698 /nfs/dbraw/zinc/90/76/98/398907698.db2.gz JHVWHDROVVYYEO-UHFFFAOYSA-N 0 0 304.733 2.909 10 0 DFAERN COC(=O)Cc1cc(OC)c(OCc2ccccc2)c(OC)c1 ZINC000145414733 398908386 /nfs/dbraw/zinc/90/83/86/398908386.db2.gz IWVUWUPTEYMQMX-UHFFFAOYSA-N 0 0 316.353 2.998 10 0 DFAERN CN(CC(=O)OCc1ccccc1)[C@H]1CCOc2cccnc21 ZINC000145602000 398908392 /nfs/dbraw/zinc/90/83/92/398908392.db2.gz ZYTKEPYTVAFPOK-HNNXBMFYSA-N 0 0 312.369 2.580 10 0 DFAERN CN(CC(=O)OCc1ccccc1)[C@@H]1CCOc2cccnc21 ZINC000145601818 398908480 /nfs/dbraw/zinc/90/84/80/398908480.db2.gz ZYTKEPYTVAFPOK-OAHLLOKOSA-N 0 0 312.369 2.580 10 0 DFAERN COc1cccc2[nH]c(CCN(C)C(=O)OC(C)(C)C)nc21 ZINC000147199986 398911861 /nfs/dbraw/zinc/91/18/61/398911861.db2.gz MIKXLMARXQYOPV-UHFFFAOYSA-N 0 0 305.378 2.981 10 0 DFAERN COc1cc(OC)cc([C@@H](O)c2cccc(OC)c2OC)c1 ZINC000149043927 398916699 /nfs/dbraw/zinc/91/66/99/398916699.db2.gz UXUPJPDAIUUNEL-MRXNPFEDSA-N 0 0 304.342 2.803 10 0 DFAERN O=c1ccn(-c2ccc3cnn(-c4ccccc4)c3c2)cc1O ZINC000149642074 398918336 /nfs/dbraw/zinc/91/83/36/398918336.db2.gz GSWCNXMXAXQCSM-UHFFFAOYSA-N 0 0 303.321 2.882 10 0 DFAERN COC(=O)/C(NC(=O)OCc1ccccc1)=C1\CCO[C@H](C)C1 ZINC000149813235 398919025 /nfs/dbraw/zinc/91/90/25/398919025.db2.gz GZXQRTLCBVQYHH-DKASORFFSA-N 0 0 319.357 2.539 10 0 DFAERN Cc1nc(CC2CC2)sc1C(=O)N(C)[C@H](C)c1cnn(C)c1 ZINC000188678852 200286044 /nfs/dbraw/zinc/28/60/44/200286044.db2.gz SURUCXSKOBJKRQ-LLVKDONJSA-N 0 0 318.446 2.971 10 0 DFAERN COc1ccc2c(c1)[C@]13CCN(C#N)[C@H](C2)[C@@H]1C[C@H](C)C(=O)C3 ZINC000078410731 398954538 /nfs/dbraw/zinc/95/45/38/398954538.db2.gz DXQXXVJZJFXSQB-SPVIKVHDSA-N 0 0 310.397 2.660 10 0 DFAERN CCc1ccc(-c2nnc(I)o2)s1 ZINC000157881295 398956398 /nfs/dbraw/zinc/95/63/98/398956398.db2.gz TYRQOXZIVGJESZ-UHFFFAOYSA-N 0 0 306.128 2.965 10 0 DFAERN COC(=O)c1cc(Cl)c(NC(=O)C(F)(F)F)cc1OC ZINC000006180540 181317979 /nfs/dbraw/zinc/31/79/79/181317979.db2.gz HEXVTXQYKCOVAT-UHFFFAOYSA-N 0 0 311.643 2.636 10 0 in-vitro DFAERN CCCN1c2ccccc2S(=O)(=O)c2ccccc2C1=O ZINC000006380381 181335858 /nfs/dbraw/zinc/33/58/58/181335858.db2.gz NZWVRMQAAMOLTK-UHFFFAOYSA-N 0 0 301.367 2.890 10 0 DFAERN COC(=O)c1cc(Br)cc(N)c1Br ZINC000164504095 398988479 /nfs/dbraw/zinc/98/84/79/398988479.db2.gz LHDOSPCMLOHBSS-UHFFFAOYSA-N 0 0 308.957 2.580 10 0 DFAERN Cc1cc([N+](=O)[O-])c(OS(=O)(=O)C(F)(F)F)cc1Cl ZINC000165620545 398991497 /nfs/dbraw/zinc/99/14/97/398991497.db2.gz LRKMNDGAFKIDCB-UHFFFAOYSA-N 0 0 319.644 2.785 10 0 DFAERN Cc1nn(C)c2ncc(I)c(Cl)c12 ZINC000165887162 398992395 /nfs/dbraw/zinc/99/23/95/398992395.db2.gz UDUXTZAYNGRZPQ-UHFFFAOYSA-N 0 0 307.522 2.535 10 0 DFAERN CC[C@H](C)NC(=O)c1ccc2c(c1)NC(=O)[C@H](CC(C)C)N2 ZINC000006785383 181388460 /nfs/dbraw/zinc/38/84/60/181388460.db2.gz UAAXMCOLJZHMHR-NHYWBVRUSA-N 0 0 303.406 2.994 10 0 DFAERN COc1ccc(CCC(=O)N(C)CC2CC(O)C2)cc1Cl ZINC000091490950 193064446 /nfs/dbraw/zinc/06/44/46/193064446.db2.gz PJDJWOWGPISSJI-UHFFFAOYSA-N 0 0 311.809 2.511 10 0 DFAERN CN(CC1CC(O)C1)C(=O)CSCc1cccc(Cl)c1 ZINC000091499048 193065400 /nfs/dbraw/zinc/06/54/00/193065400.db2.gz LTYYZZWGYMWOCW-UHFFFAOYSA-N 0 0 313.850 2.803 10 0 DFAERN C[C@@](O)(CNC(=O)NCc1cccs1)Cc1ccsc1 ZINC000618255174 399054022 /nfs/dbraw/zinc/05/40/22/399054022.db2.gz MZGWITBTALZWCP-AWEZNQCLSA-N 0 0 310.444 2.603 10 0 DFAERN COc1ccc(C(=O)NC[C@@](C)(O)Cc2ccsc2)cc1F ZINC000618257348 399054059 /nfs/dbraw/zinc/05/40/59/399054059.db2.gz UMZXNUQBXJFDJW-INIZCTEOSA-N 0 0 323.389 2.619 10 0 DFAERN Cc1cc(C)c(C)c(S(=O)(=O)NC[C@]2(O)C=CCCC2)c1C ZINC000606440424 399069595 /nfs/dbraw/zinc/06/95/95/399069595.db2.gz RRFAYBKKXSCWPA-KRWDZBQOSA-N 0 0 323.458 2.670 10 0 DFAERN O=C(CC1OCCCO1)N1CCC[C@@H]1/C=C\c1ccccc1 ZINC000606441003 399070210 /nfs/dbraw/zinc/07/02/10/399070210.db2.gz BICMKFODRJLVDR-ZBTGYSDGSA-N 0 0 301.386 2.844 10 0 DFAERN O=C(NC[C@@]1(O)C=CCCC1)c1ccccc1Br ZINC000606440325 399070844 /nfs/dbraw/zinc/07/08/44/399070844.db2.gz CXAQCXCNKJQGEP-CQSZACIVSA-N 0 0 310.191 2.650 10 0 DFAERN C[C@H](C1CC1)n1[nH]ccc1=NC(=O)CN1c2ccccc2C[C@@H]1C ZINC000606444135 399072353 /nfs/dbraw/zinc/07/23/53/399072353.db2.gz SHYCBPRQOBAZDO-UONOGXRCSA-N 0 0 324.428 2.666 10 0 DFAERN O=S(=O)(Cc1ccccc1)Nc1ccc2c(c1)OCCCO2 ZINC000007423018 181465386 /nfs/dbraw/zinc/46/53/86/181465386.db2.gz YFLSCMXGALFMPE-UHFFFAOYSA-N 0 0 319.382 2.790 10 0 DFAERN Cc1ccc(NC(=S)N2CCC(C(N)=O)CC2)cc1Cl ZINC000007571655 181475579 /nfs/dbraw/zinc/47/55/79/181475579.db2.gz APOHSIWSGSLKOA-UHFFFAOYSA-N 0 0 311.838 2.543 10 0 DFAERN CN[C@@H](C(=O)N[C@H](C)c1ccc2ccccc2c1)c1cnn(C)c1 ZINC000262055154 203186624 /nfs/dbraw/zinc/18/66/24/203186624.db2.gz HWEXQPDGKWGOFY-FZKQIMNGSA-N 0 0 322.412 2.711 10 0 DFAERN Nc1cc(Br)ccc1C(=O)Nc1cccc(O)c1 ZINC000094045028 193341076 /nfs/dbraw/zinc/34/10/76/193341076.db2.gz YIGNOOCKCZMWJN-UHFFFAOYSA-N 0 0 307.147 2.989 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(COCc2cnccn2)CC1 ZINC000095084180 193419240 /nfs/dbraw/zinc/41/92/40/193419240.db2.gz HGRUENKJZDZJGH-UHFFFAOYSA-N 0 0 307.394 2.640 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]([S@@](=O)c2ccncc2)C1 ZINC000095084923 193419788 /nfs/dbraw/zinc/41/97/88/193419788.db2.gz DPEZMCFMHKHKFQ-LRTDBIEQSA-N 0 0 310.419 2.589 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1C[S@@](=O)c1nccs1 ZINC000095086090 193419938 /nfs/dbraw/zinc/41/99/38/193419938.db2.gz NQIBUIDJRLLYMZ-FVINQWEUSA-N 0 0 316.448 2.650 10 0 DFAERN CCn1nnc2cc(C(=O)Nc3ccc(NC(C)=O)cc3)ccc21 ZINC000008484964 181558834 /nfs/dbraw/zinc/55/88/34/181558834.db2.gz USAIDHULSXBMQY-UHFFFAOYSA-N 0 0 323.356 2.662 10 0 DFAERN Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)no1 ZINC000009204599 181606730 /nfs/dbraw/zinc/60/67/30/181606730.db2.gz HPBSAQZOKIVIBN-UHFFFAOYSA-N 0 0 304.693 2.939 10 0 DFAERN Cc1cc(NC(=O)[C@H](NC(=O)c2ccc(F)cc2)C(C)C)no1 ZINC000009995256 181651858 /nfs/dbraw/zinc/65/18/58/181651858.db2.gz CTMDMFBPZDWIHP-CQSZACIVSA-N 0 0 319.336 2.515 10 0 DFAERN CNC(=O)c1ccc(NC(=O)CNc2cc(C)ccc2C)cc1 ZINC000010826382 181679356 /nfs/dbraw/zinc/67/93/56/181679356.db2.gz NWSIXIXMDGHPOS-UHFFFAOYSA-N 0 0 311.385 2.714 10 0 DFAERN CCN1C(=O)c2ccc(C(=O)Nc3cccc(OC)c3)cc2C1=O ZINC000010149092 181658211 /nfs/dbraw/zinc/65/82/11/181658211.db2.gz IIYYFRSDOYPZRM-UHFFFAOYSA-N 0 0 324.336 2.563 10 0 DFAERN O=C([C@H]1CCCO1)N1CCc2cc3cccc(Cl)c3nc21 ZINC000012032250 181725248 /nfs/dbraw/zinc/72/52/48/181725248.db2.gz INKYDPQYAQAXPQ-CYBMUJFWSA-N 0 0 302.761 2.956 10 0 DFAERN Nc1nc(N)c2nc(Sc3cccc4ccccc43)cnc2n1 ZINC000013207345 181837672 /nfs/dbraw/zinc/83/76/72/181837672.db2.gz XEQPDASMRAAIFW-UHFFFAOYSA-N 0 0 320.381 2.889 10 0 DFAERN COC(=O)c1ccc(C(=O)Nc2cc(C)nn2C(C)C)cc1 ZINC000013656913 181874828 /nfs/dbraw/zinc/87/48/28/181874828.db2.gz COAMPJDGGKYIGM-UHFFFAOYSA-N 0 0 301.346 2.811 10 0 DFAERN CCOC(=O)c1ccc(NC(=S)Nc2cc(C)on2)cc1 ZINC000013839783 181906199 /nfs/dbraw/zinc/90/61/99/181906199.db2.gz GENQWKDAYOJNML-UHFFFAOYSA-N 0 0 305.359 2.969 10 0 DFAERN COc1ccc(NC(=S)N2C[C@H](C)O[C@@H](C)C2)c(OC)c1 ZINC000013828313 181904220 /nfs/dbraw/zinc/90/42/20/181904220.db2.gz ULWMCILMEVJELC-QWRGUYRKSA-N 0 0 310.419 2.510 10 0 DFAERN Cc1cccc(C)c1O[C@H](C)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000014042535 181922485 /nfs/dbraw/zinc/92/24/85/181922485.db2.gz YXJAVMGMDHPDNL-CYBMUJFWSA-N 0 0 312.369 2.808 10 0 DFAERN O=C(CCc1ccccc1)NC(=S)NCc1cccs1 ZINC000014018472 181920221 /nfs/dbraw/zinc/92/02/21/181920221.db2.gz MBKBNIFTPBENDM-UHFFFAOYSA-N 0 0 304.440 2.872 10 0 DFAERN C[C@@H](Sc1nccc(=O)[nH]1)C(=O)Nc1ccccc1Cl ZINC000017946349 182088327 /nfs/dbraw/zinc/08/83/27/182088327.db2.gz NGNISGKEVYFSME-MRVPVSSYSA-N 0 0 309.778 2.543 10 0 DFAERN CCOCCO[C@H](C)C(=O)Nc1c(Cl)cc(N)cc1Cl ZINC000019230462 182108768 /nfs/dbraw/zinc/10/87/68/182108768.db2.gz HQLUOKGBPKQELS-MRVPVSSYSA-N 0 0 321.204 2.956 10 0 DFAERN COC(=O)c1sc2ncnc(NCc3ccco3)c2c1C ZINC000019644249 182134262 /nfs/dbraw/zinc/13/42/62/182134262.db2.gz KFDNUMZHRJCRQL-UHFFFAOYSA-N 0 0 303.343 2.991 10 0 DFAERN C[C@@H](C(=O)c1ccc2c(c1)CCCC2)[N@@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000019776593 182146809 /nfs/dbraw/zinc/14/68/09/182146809.db2.gz NMPKPAMWHFWJCU-SUMWQHHRSA-N 0 0 315.413 2.933 10 0 DFAERN C[C@@H](Sc1nccn1C)C(=O)Nc1ccc(N)cc1Cl ZINC000019982074 182173134 /nfs/dbraw/zinc/17/31/34/182173134.db2.gz YMEVZFKWMDASMZ-MRVPVSSYSA-N 0 0 310.810 2.775 10 0 DFAERN Nc1ccc(NC(=O)CCN2CCCCCC2=O)c(Cl)c1 ZINC000020010160 182176945 /nfs/dbraw/zinc/17/69/45/182176945.db2.gz ZHMFWDMLDNZHNU-UHFFFAOYSA-N 0 0 309.797 2.653 10 0 DFAERN Nc1cccc2c1C(=O)N(c1ccc(Br)cc1)C2=O ZINC000020244473 182199972 /nfs/dbraw/zinc/19/99/72/182199972.db2.gz HESXRLNVRCURBD-UHFFFAOYSA-N 0 0 317.142 2.832 10 0 DFAERN CC[C@H](CO)Nc1ccc(NC(=O)c2ccc(OC)cc2)cn1 ZINC000020382439 182213316 /nfs/dbraw/zinc/21/33/16/182213316.db2.gz GROVDVHTWIDNOX-CYBMUJFWSA-N 0 0 315.373 2.525 10 0 DFAERN COc1ccc(C(=O)N[C@H](C)C(=O)Nc2ccccc2F)cc1 ZINC000020397548 182214292 /nfs/dbraw/zinc/21/42/92/182214292.db2.gz NRCXZPUSNLJNDM-LLVKDONJSA-N 0 0 316.332 2.591 10 0 DFAERN CC[N@@H+]1CCc2c(sc(NC(=O)CC(C)C)c2C(=O)[O-])C1 ZINC000020335514 182209125 /nfs/dbraw/zinc/20/91/25/182209125.db2.gz NFTILFDBZHKABL-UHFFFAOYSA-N 0 0 310.419 2.809 10 0 DFAERN C[C@@H](Nc1ccc(Br)cc1F)C(=O)NC1CC1 ZINC000020359329 182211123 /nfs/dbraw/zinc/21/11/23/182211123.db2.gz QCMZUWDJZXYBQV-SSDOTTSWSA-N 0 0 301.159 2.667 10 0 DFAERN CCN(c1ccccc1)S(=O)(=O)c1cccc(C(N)=S)c1 ZINC000020563710 182232265 /nfs/dbraw/zinc/23/22/65/182232265.db2.gz XVDZMTDTHXBRRS-UHFFFAOYSA-N 0 0 320.439 2.536 10 0 DFAERN Cc1ccc2[nH]c(CSc3nnc(C(C)(C)C)n3N)nc2c1 ZINC000020841994 182248607 /nfs/dbraw/zinc/24/86/07/182248607.db2.gz KRMKSCMXHMXXDS-UHFFFAOYSA-N 0 0 316.434 2.766 10 0 DFAERN Nc1ccc(NC(=O)CCSc2nncs2)c(Cl)c1 ZINC000021033353 182262411 /nfs/dbraw/zinc/26/24/11/182262411.db2.gz ROSSEHTVBVCEAD-UHFFFAOYSA-N 0 0 314.823 2.895 10 0 DFAERN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)cc2N)C1 ZINC000021809064 182292183 /nfs/dbraw/zinc/29/21/83/182292183.db2.gz FHRSCDFSHNMGRO-AOOOYVTPSA-N 0 0 302.827 2.589 10 0 DFAERN C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)C[C@@H]1C[C@@H](O)CC[C@@]13C ZINC000022000168 182303143 /nfs/dbraw/zinc/30/31/43/182303143.db2.gz VFPMCLQMAUVEHD-TVGHHNFTSA-N 0 0 306.446 2.930 10 0 DFAERN COc1cc(N)ccc1NC(=O)[C@@H](C)Oc1cccc(C)c1 ZINC000022051762 182306311 /nfs/dbraw/zinc/30/63/11/182306311.db2.gz MHNPJIGXFCBGKS-GFCCVEGCSA-N 0 0 300.358 2.992 10 0 DFAERN COc1ccc(OC)c(NC(=O)c2cnn(-c3ccccc3)n2)c1 ZINC000023132347 182350155 /nfs/dbraw/zinc/35/01/55/182350155.db2.gz WWMWXGQFEYAGSA-UHFFFAOYSA-N 0 0 324.340 2.537 10 0 DFAERN CC(C)CNC(=O)c1ccc(COc2ccc3c(c2)OCO3)o1 ZINC000028233910 182515218 /nfs/dbraw/zinc/51/52/18/182515218.db2.gz MNZMZGHZMDEKNI-UHFFFAOYSA-N 0 0 317.341 2.973 10 0 DFAERN CCOC(=O)c1nc(I)ccc1Cl ZINC000098180470 193791047 /nfs/dbraw/zinc/79/10/47/193791047.db2.gz DGVQCQIFCCGIQR-UHFFFAOYSA-N 0 0 311.506 2.516 10 0 DFAERN COC(=O)[C@H](NC(=O)c1ccccc1C(F)(F)F)C(C)C ZINC000032179356 182636751 /nfs/dbraw/zinc/63/67/51/182636751.db2.gz REAFSGAZPGLZFK-LLVKDONJSA-N 0 0 303.280 2.633 10 0 DFAERN COc1ccc(Br)cc1[C@H]([NH2+]CC(C)C)C(=O)[O-] ZINC000037965587 182943896 /nfs/dbraw/zinc/94/38/96/182943896.db2.gz BJVLVMAGUFQYEH-LBPRGKRZSA-N 0 0 316.195 2.829 10 0 DFAERN NC(=O)[C@@H](NCC(F)(F)F)c1c(Cl)cccc1Cl ZINC000037971521 182945719 /nfs/dbraw/zinc/94/57/19/182945719.db2.gz SHMLYCNJLVSKBB-QMMMGPOBSA-N 0 0 301.095 2.672 10 0 DFAERN COc1ncccc1CNC(=O)c1cnc(Cl)c(Cl)c1 ZINC000037983353 182953102 /nfs/dbraw/zinc/95/31/02/182953102.db2.gz HWFRHQJQGYOYML-UHFFFAOYSA-N 0 0 312.156 2.722 10 0 DFAERN NC(=O)[C@@H](Nc1ccccc1Br)c1cccc(O)c1 ZINC000037944080 182941140 /nfs/dbraw/zinc/94/11/40/182941140.db2.gz VWHQQJBWWBIOBR-ZDUSSCGKSA-N 0 0 321.174 2.793 10 0 DFAERN NC(=O)[C@@H](Nc1cccc(Br)c1)c1cccc(O)c1 ZINC000037944485 182941864 /nfs/dbraw/zinc/94/18/64/182941864.db2.gz LOHRDOFORGOVKN-ZDUSSCGKSA-N 0 0 321.174 2.793 10 0 DFAERN CCOC(=O)CN(C(=O)CSCc1ccccc1)C(C)C ZINC000038013130 182963739 /nfs/dbraw/zinc/96/37/39/182963739.db2.gz OIXCSMZGWYDGSD-UHFFFAOYSA-N 0 0 309.431 2.720 10 0 DFAERN CCCN(CC(=O)OCC)C(=O)c1cc(Cl)cn1CCC ZINC000038021256 182967248 /nfs/dbraw/zinc/96/72/48/182967248.db2.gz BJCRDZBVFMCWKY-UHFFFAOYSA-N 0 0 314.813 2.967 10 0 DFAERN CSc1nc(C)nc(C)c1C(=O)Nc1cccc(CO)c1 ZINC000038003690 182959327 /nfs/dbraw/zinc/95/93/27/182959327.db2.gz KICLWXNYZQNALY-UHFFFAOYSA-N 0 0 303.387 2.560 10 0 DFAERN [NH3+][C@]1(c2ccnc3cc(Cl)ccc32)C=CC=C[C@H]1C(=O)[O-] ZINC000038604945 183004875 /nfs/dbraw/zinc/00/48/75/183004875.db2.gz GDQUJVPBZRKRMC-BBRMVZONSA-N 0 0 300.745 2.869 10 0 DFAERN Ic1ccc(OCc2ccccc2)nn1 ZINC000039320584 183016365 /nfs/dbraw/zinc/01/63/65/183016365.db2.gz DHUUNUVUONBLGN-UHFFFAOYSA-N 0 0 312.110 2.660 10 0 DFAERN COc1ccc2ncc(C(=O)Nc3ccccc3F)c(O)c2c1 ZINC000039962772 183025292 /nfs/dbraw/zinc/02/52/92/183025292.db2.gz FZUPVNLNWCPSEK-UHFFFAOYSA-N 0 0 312.300 2.928 10 0 DFAERN CC(=O)c1ccccc1NC(=O)c1cnc2ccccc2c1O ZINC000040176890 183044015 /nfs/dbraw/zinc/04/40/15/183044015.db2.gz KXLUYRLXMJRSDC-UHFFFAOYSA-N 0 0 306.321 2.983 10 0 DFAERN CCC(CC)C(=O)NCCc1nc2ccccc2n1CCOC ZINC000040198196 183045813 /nfs/dbraw/zinc/04/58/13/183045813.db2.gz FFKXTUJDYXBQEK-UHFFFAOYSA-N 0 0 317.433 2.778 10 0 DFAERN CC(=O)NCc1nc2ccccc2n1CC(=O)c1ccccc1 ZINC000040274340 183049807 /nfs/dbraw/zinc/04/98/07/183049807.db2.gz GVZFBPRSZGXDAU-UHFFFAOYSA-N 0 0 307.353 2.555 10 0 DFAERN Cc1cc(Nc2ncnc(Nc3cccnc3Cl)c2N)no1 ZINC000040681176 183117304 /nfs/dbraw/zinc/11/73/04/183117304.db2.gz KKXUACLQRGARNO-UHFFFAOYSA-N 0 0 317.740 2.891 10 0 DFAERN COc1ccccc1Nc1ncnc(Nc2cc(C)on2)c1N ZINC000040680996 183117355 /nfs/dbraw/zinc/11/73/55/183117355.db2.gz FKMAKGJAGQWXIX-UHFFFAOYSA-N 0 0 312.333 2.851 10 0 DFAERN Cc1cccc(Nc2[nH]cnc(=NNc3ccccc3)c2N)n1 ZINC000040685462 183118146 /nfs/dbraw/zinc/11/81/46/183118146.db2.gz FYIOIEKJLQXFID-UHFFFAOYSA-N 0 0 307.361 2.945 10 0 DFAERN COc1ccc(Cl)cc1Nc1ncnc(-n2ccnc2)c1N ZINC000040702649 183119999 /nfs/dbraw/zinc/11/99/99/183119999.db2.gz PRGYWYJGAXNHKP-UHFFFAOYSA-N 0 0 316.752 2.650 10 0 DFAERN COc1ccc(Nc2ncnc(Nc3ccccn3)c2N)cc1 ZINC000040778964 183132495 /nfs/dbraw/zinc/13/24/95/183132495.db2.gz QBFNPGBJJVWIBC-UHFFFAOYSA-N 0 0 308.345 2.950 10 0 DFAERN Cc1cc(C)n(-c2ncnc(Nc3ccc(F)c(F)c3)c2N)n1 ZINC000040800414 183135344 /nfs/dbraw/zinc/13/53/44/183135344.db2.gz AKIPGGKUEPQHQR-UHFFFAOYSA-N 0 0 316.315 2.883 10 0 DFAERN COCCNc1ncnc(Nc2cccc3ccc(C)nc32)c1N ZINC000040758642 183129598 /nfs/dbraw/zinc/12/95/98/183129598.db2.gz ORELKAZKTXUQCG-UHFFFAOYSA-N 0 0 324.388 2.717 10 0 DFAERN Cc1csc(NC(=O)c2cn(C)c3ccc(F)cc3c2=O)n1 ZINC000041056223 183160162 /nfs/dbraw/zinc/16/01/62/183160162.db2.gz IFUNYFRCKYSMQW-UHFFFAOYSA-N 0 0 317.345 2.695 10 0 DFAERN O=C(c1cnc2c(F)cccc2c1O)N1CCc2ccccc21 ZINC000041055654 183160170 /nfs/dbraw/zinc/16/01/70/183160170.db2.gz WOPUAKNLJHFQNC-UHFFFAOYSA-N 0 0 308.312 2.870 10 0 DFAERN COc1cccc2c(=O)c(C(=O)Nc3ccccc3)cn(C)c12 ZINC000041056303 183160492 /nfs/dbraw/zinc/16/04/92/183160492.db2.gz OTOBDNLFZJEELX-UHFFFAOYSA-N 0 0 308.337 2.799 10 0 DFAERN CC(=O)c1sc(NC(=O)COc2ccc(C)cc2)nc1C ZINC000040870246 183145411 /nfs/dbraw/zinc/14/54/11/183145411.db2.gz JLODPZVJCQPYFY-UHFFFAOYSA-N 0 0 304.371 2.980 10 0 DFAERN NC(=S)c1ccc(NC(=O)c2ccc(F)c(F)c2F)cc1 ZINC000041544900 183201779 /nfs/dbraw/zinc/20/17/79/183201779.db2.gz MMVNCIWYWTXEHW-UHFFFAOYSA-N 0 0 310.300 2.990 10 0 DFAERN NC(=S)CCN(C(=O)c1c(F)cccc1Cl)C1CC1 ZINC000041625778 183211580 /nfs/dbraw/zinc/21/15/80/183211580.db2.gz NZUOJRNOWWIVLE-UHFFFAOYSA-N 0 0 300.786 2.760 10 0 DFAERN O=C(c1cc(Cl)nc(Cl)c1)N1CCO[C@H]2CCC[C@H]21 ZINC000042295689 183250965 /nfs/dbraw/zinc/25/09/65/183250965.db2.gz JXLALRIFVYXSAQ-ZJUUUORDSA-N 0 0 301.173 2.782 10 0 DFAERN CCN(CCC(N)=S)C(=O)Cc1c(F)cccc1Cl ZINC000042452042 183272050 /nfs/dbraw/zinc/27/20/50/183272050.db2.gz AKJXHOUFBKRAKC-UHFFFAOYSA-N 0 0 302.802 2.546 10 0 DFAERN CCC(CC)N(CCO)c1cc(Br)ccc1CO ZINC000042511257 183278883 /nfs/dbraw/zinc/27/88/83/183278883.db2.gz IWZWKPGIIARNDZ-UHFFFAOYSA-N 0 0 316.239 2.929 10 0 DFAERN CC(C)N(CC1CC1)S(=O)(=O)c1ccc(N)cc1Cl ZINC000042563310 183285014 /nfs/dbraw/zinc/28/50/14/183285014.db2.gz JKTFZBJHPUUKIS-UHFFFAOYSA-N 0 0 302.827 2.731 10 0 DFAERN C[C@@H]1CCCC[C@@H]1NC(=O)c1cc(Br)cnc1N ZINC000050699298 183800838 /nfs/dbraw/zinc/80/08/38/183800838.db2.gz FLHZBQSDNWEYBQ-KCJUWKMLSA-N 0 0 312.211 2.735 10 0 DFAERN Nc1ncc(Br)cc1C(=O)NCCC1CCCC1 ZINC000050705115 183800882 /nfs/dbraw/zinc/80/08/82/183800882.db2.gz QKOQKWUKGZXZDD-UHFFFAOYSA-N 0 0 312.211 2.736 10 0 DFAERN Nc1ccnc(C(=O)Nc2ccc(F)cc2Br)c1 ZINC000050700277 183800951 /nfs/dbraw/zinc/80/09/51/183800951.db2.gz SOQVBTMRBXLHQU-UHFFFAOYSA-N 0 0 310.126 2.818 10 0 DFAERN Nc1ccc(C(=O)Nc2ccc(Br)cn2)cc1F ZINC000054405349 183939375 /nfs/dbraw/zinc/93/93/75/183939375.db2.gz GQSDRELYHPQGFF-UHFFFAOYSA-N 0 0 310.126 2.818 10 0 DFAERN CCOC(=O)c1cccc(Cn2c(CO)nc3ccccc32)c1 ZINC000058004169 184066186 /nfs/dbraw/zinc/06/61/86/184066186.db2.gz UYZKLNXJJINVFC-UHFFFAOYSA-N 0 0 310.353 2.754 10 0 DFAERN O=c1[nH]c(-c2cccs2)nc2c1nnn2Cc1ccccc1 ZINC000059086982 184134487 /nfs/dbraw/zinc/13/44/87/184134487.db2.gz CHVZHARQIJTTNC-UHFFFAOYSA-N 0 0 309.354 2.704 10 0 DFAERN CN(C(=O)c1ccc(Br)cn1)c1cccc(N)c1 ZINC000061860188 184189966 /nfs/dbraw/zinc/18/99/66/184189966.db2.gz UIHIVEKIUMGOPR-UHFFFAOYSA-N 0 0 306.163 2.703 10 0 DFAERN C[C@@H](c1nccs1)N(C)C(=O)c1nn(C)c2c1CCCC2 ZINC000065396119 184335201 /nfs/dbraw/zinc/33/52/01/184335201.db2.gz BNNNVZMWMNIMDZ-JTQLQIEISA-N 0 0 304.419 2.589 10 0 DFAERN CN(C)C(=O)[C@@H]1CN(C(=O)c2cccs2)CC12CCCCC2 ZINC000065266237 184319013 /nfs/dbraw/zinc/31/90/13/184319013.db2.gz VXBVPAIPRJFQBI-ZDUSSCGKSA-N 0 0 320.458 2.859 10 0 DFAERN CCOc1ccc(CN2CCn3cccc3[C@@H]2C)cc1CO ZINC000065395088 184335423 /nfs/dbraw/zinc/33/54/23/184335423.db2.gz FDIOWGLCVHKONN-AWEZNQCLSA-N 0 0 300.402 2.956 10 0 DFAERN Nc1c(I)cccc1OC(F)(F)F ZINC000616576671 399486627 /nfs/dbraw/zinc/48/66/27/399486627.db2.gz XKGQALQYLQGXBS-UHFFFAOYSA-N 0 0 303.021 2.772 10 0 DFAERN CCOC(=O)c1ccc([C@@H]2CCN(C(=O)OCC)CCO2)cc1 ZINC000616594750 399487673 /nfs/dbraw/zinc/48/76/73/399487673.db2.gz SJMYWARTDCNGBF-HNNXBMFYSA-N 0 0 321.373 2.783 10 0 DFAERN CS(=O)(=O)N1CCCC[C@@H](c2cccc3ccncc32)C1 ZINC000616605005 399488262 /nfs/dbraw/zinc/48/82/62/399488262.db2.gz JTMFPIQTQBGYQT-CQSZACIVSA-N 0 0 304.415 2.764 10 0 DFAERN CC(=O)Nc1cccc([C@H]2COCCN2C(=O)OC(C)(C)C)c1 ZINC000616602416 399488432 /nfs/dbraw/zinc/48/84/32/399488432.db2.gz RKBCZABNCLFGEV-OAHLLOKOSA-N 0 0 320.389 2.953 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@H]1c1cocn1 ZINC000616629405 399491521 /nfs/dbraw/zinc/49/15/21/399491521.db2.gz IOEIXFRXGHVNSQ-HNNXBMFYSA-N 0 0 306.387 2.981 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCC[C@H]1OC(F)(F)F ZINC000616616151 399490203 /nfs/dbraw/zinc/49/02/03/399490203.db2.gz JXUPMLCXUKVFPV-SNVBAGLBSA-N 0 0 312.332 2.860 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCCC[C@H]1c1cncnc1 ZINC000616623368 399490996 /nfs/dbraw/zinc/49/09/96/399490996.db2.gz KQCCNCLEPQSXKQ-HNNXBMFYSA-N 0 0 320.437 2.918 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCC[C@@H](c2cnoc2)C1 ZINC000616631237 399492404 /nfs/dbraw/zinc/49/24/04/399492404.db2.gz UBEYJSBVGMSRKX-CYBMUJFWSA-N 0 0 306.387 2.633 10 0 DFAERN CS(=O)(=O)N1CCC[C@H](c2ccc3cnccc3c2)CC1 ZINC000616631038 399492687 /nfs/dbraw/zinc/49/26/87/399492687.db2.gz PVOISCVXZSLQLL-ZDUSSCGKSA-N 0 0 304.415 2.764 10 0 DFAERN CCOC(=O)N1CCC[C@@H](CNC(=O)OC(C)(C)C)CC1 ZINC000616631032 399492837 /nfs/dbraw/zinc/49/28/37/399492837.db2.gz OQGDWLSECRKEEF-GFCCVEGCSA-N 0 0 300.399 2.770 10 0 DFAERN CCOC(=O)N1CCCOC[C@@H]1c1ccc2ccnnc2c1 ZINC000616648435 399494096 /nfs/dbraw/zinc/49/40/96/399494096.db2.gz VFTOMJHGAVZODJ-OAHLLOKOSA-N 0 0 301.346 2.550 10 0 DFAERN CCOC(=O)c1ccccc1[C@@H]1COCCCN1C(=O)OCC ZINC000616648245 399494124 /nfs/dbraw/zinc/49/41/24/399494124.db2.gz CEIMZYBDVHUUJM-HNNXBMFYSA-N 0 0 321.373 2.783 10 0 DFAERN CC(C)(C)OC(=O)N1CCCO[C@@H](c2cccc(CO)c2)C1 ZINC000616651773 399494207 /nfs/dbraw/zinc/49/42/07/399494207.db2.gz RPGXOZLPGSTBLQ-OAHLLOKOSA-N 0 0 307.390 2.877 10 0 DFAERN CS(=O)(=O)N1c2ccccc2CC[C@H]1c1cccc(CO)c1 ZINC000616669005 399496213 /nfs/dbraw/zinc/49/62/13/399496213.db2.gz LEJJMCYQVPBUOM-KRWDZBQOSA-N 0 0 317.410 2.632 10 0 DFAERN NS(=O)(=O)N1c2ccccc2CC[C@H]1c1ccc(F)cc1 ZINC000616669618 399496525 /nfs/dbraw/zinc/49/65/25/399496525.db2.gz QTNKULPJPULREL-HNNXBMFYSA-N 0 0 306.362 2.523 10 0 DFAERN CC(=O)Nc1ccccc1[C@@H]1Cc2ccccc2N(CCO)C1 ZINC000616670850 399496561 /nfs/dbraw/zinc/49/65/61/399496561.db2.gz AGHDILSHVMRCDJ-MRXNPFEDSA-N 0 0 310.397 2.784 10 0 DFAERN CC(C)(C)OC(=O)NCC[C@H]1CCc2ccccc2N1CCO ZINC000616668528 399496574 /nfs/dbraw/zinc/49/65/74/399496574.db2.gz LIXKFYFPGAGCQS-OAHLLOKOSA-N 0 0 320.433 2.715 10 0 DFAERN OCCN1C[C@@H](c2cc3ccccc3nn2)Cc2ccccc21 ZINC000616672499 399497167 /nfs/dbraw/zinc/49/71/67/399497167.db2.gz PPBIQXMMTFXFTN-INIZCTEOSA-N 0 0 305.381 2.768 10 0 DFAERN NC(=O)N1c2ccccc2NC[C@@H]1c1ccc2ccnnc2c1 ZINC000616682532 399498543 /nfs/dbraw/zinc/49/85/43/399498543.db2.gz JOUAAOBBFKOJTF-MRXNPFEDSA-N 0 0 305.341 2.682 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@H](c2ccc3nnccc3c2)C1 ZINC000616643105 399494606 /nfs/dbraw/zinc/49/46/06/399494606.db2.gz UWZXGOPKYKKCNQ-HNNXBMFYSA-N 0 0 315.373 2.938 10 0 DFAERN CCOC(=O)N1CCO[C@H](c2cc3ccccc3nn2)CC1 ZINC000616687286 399498846 /nfs/dbraw/zinc/49/88/46/399498846.db2.gz RWGAIKXTCKDLOL-HNNXBMFYSA-N 0 0 301.346 2.550 10 0 DFAERN CS(=O)(=O)N1C[C@@H](c2ccc(F)cc2)Cc2ccccc21 ZINC000616690408 399499574 /nfs/dbraw/zinc/49/95/74/399499574.db2.gz PWEANIRWNQNFRC-AWEZNQCLSA-N 0 0 305.374 2.932 10 0 DFAERN CO[C@@H]1Cc2ccccc2N(C(=O)C[C@H]2CCCCNC2=O)C1 ZINC000328736994 532971650 /nfs/dbraw/zinc/97/16/50/532971650.db2.gz ZTZCDQASEIQRCC-HUUCEWRRSA-N 0 0 316.401 2.737 10 0 DFAERN Cc1cncc(CNC(=O)N2CCC[C@H](c3nccs3)C2)c1 ZINC000119651919 195009471 /nfs/dbraw/zinc/00/94/71/195009471.db2.gz PNGMKVZTAKCPAD-AWEZNQCLSA-N 0 0 316.430 2.936 10 0 DFAERN O=c1c2c3c(c[nH]c-2nn1-c1ccc(Cl)cc1)C(=O)CCC3 ZINC000009280613 285207815 /nfs/dbraw/zinc/20/78/15/285207815.db2.gz SJMDOXSYUMXTHP-UHFFFAOYSA-N 0 0 313.744 2.886 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1CC(Br)=NO1 ZINC000209090865 257132608 /nfs/dbraw/zinc/13/26/08/257132608.db2.gz ZCCARVWVSPKSQM-RKDXNWHRSA-N 0 0 319.199 2.883 10 0 DFAERN COC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1cccnc1 ZINC000396158797 257103193 /nfs/dbraw/zinc/10/31/93/257103193.db2.gz VYUMEEOXOUUJKK-QWHCGFSZSA-N 0 0 306.362 2.553 10 0 DFAERN C[C@@]12CC[C@@H]3[C@@H]([C@H]1CCC2=O)[C@H](O)C=C1C[C@@H](O)CC[C@@]13C ZINC000256436489 257104673 /nfs/dbraw/zinc/10/46/73/257104673.db2.gz OLPSAOWBSPXZEA-DXNUVPBBSA-N 0 0 304.430 2.850 10 0 DFAERN Brc1cccc2ncc(I)n21 ZINC000095836476 257136615 /nfs/dbraw/zinc/13/66/15/257136615.db2.gz HFOYQYSQYCGGBV-UHFFFAOYSA-N 0 0 322.931 2.701 10 0 DFAERN Cc1noc([C@@H]2C[C@H]3OCC[C@@H]3[N@H+](Cc3ccc(F)cc3)C2)n1 ZINC000503718401 257208048 /nfs/dbraw/zinc/20/80/48/257208048.db2.gz TWXYQCLCDMFJEB-VNQPRFMTSA-N 0 0 317.364 2.664 10 0 DFAERN Fc1cccnc1O[C@@H]1CN(Cc2ccco2)[C@H]2CCCO[C@H]12 ZINC000503716692 257210163 /nfs/dbraw/zinc/21/01/63/257210163.db2.gz NLYRETVMORCSJX-XHSDSOJGSA-N 0 0 318.348 2.625 10 0 DFAERN O=C(c1ccc2cc[nH]c2c1)N1CC[C@@H](Nc2cccnc2)C1 ZINC000097942278 542558498 /nfs/dbraw/zinc/55/84/98/542558498.db2.gz DLPKHRYBEGPVDO-MRXNPFEDSA-N 0 0 306.369 2.890 10 0 DFAERN C[C@@H](CC(=O)N1CCC[C@@H]1c1ccncc1)N1CCCCC1=O ZINC000329927028 533414752 /nfs/dbraw/zinc/41/47/52/533414752.db2.gz LEXHJAJXDXZJDS-GOEBONIOSA-N 0 0 315.417 2.536 10 0 DFAERN C[C@H]1Oc2ccc(Cl)cc2N(CC(=O)NC2CCCC2)C1=O ZINC000019990587 134642256 /nfs/dbraw/zinc/64/22/56/134642256.db2.gz LYKRYXZUPPWSDP-SNVBAGLBSA-N 0 0 322.792 2.513 10 0 DFAERN Cc1ccc(CS(=O)(=O)Nc2ccc3c(c2)N(C)CC3)cc1 ZINC000074838946 145193724 /nfs/dbraw/zinc/19/37/24/145193724.db2.gz PYZVPYKAPBWYCU-UHFFFAOYSA-N 0 0 316.426 2.929 10 0 DFAERN O=C([C@@H]1CCCO[C@@H]1c1ccccc1)N1CCc2cncnc2C1 ZINC000329404216 304339567 /nfs/dbraw/zinc/33/95/67/304339567.db2.gz BJUBQXDNPRMFHB-SJLPKXTDSA-N 0 0 323.396 2.529 10 0 DFAERN C[C@@H]1CCC[C@H](NC(=O)CN2CCCc3c(N)cccc32)[C@@H]1C ZINC000261784367 146276301 /nfs/dbraw/zinc/27/63/01/146276301.db2.gz SKGZIYNEFXJLTG-CPUCHLNUSA-N 0 0 315.461 2.962 10 0 DFAERN C[C@H](c1nnnn1-c1ccccc1)N1CCCc2c(N)cccc21 ZINC000261888406 146294525 /nfs/dbraw/zinc/29/45/25/146294525.db2.gz SKSUVNUFUMGQFL-CYBMUJFWSA-N 0 0 320.400 2.758 10 0 DFAERN C[C@H](C(=O)Nc1nccs1)N1CCCc2c(N)cccc21 ZINC000261882884 146295148 /nfs/dbraw/zinc/29/51/48/146295148.db2.gz RIKRIJJSDDBKHW-SNVBAGLBSA-N 0 0 302.403 2.505 10 0 DFAERN Cn1ncc(Br)c1CN1CCCc2c(N)cccc21 ZINC000261992920 146319892 /nfs/dbraw/zinc/31/98/92/146319892.db2.gz KLQGZJUERVTQFI-UHFFFAOYSA-N 0 0 321.222 2.718 10 0 DFAERN C[C@H]1CCCC[C@H]1NC(=O)CN1CCCc2c(N)cccc21 ZINC000262009171 146321252 /nfs/dbraw/zinc/32/12/52/146321252.db2.gz WFVLDUVERPZPSS-XJKSGUPXSA-N 0 0 301.434 2.716 10 0 DFAERN COc1cc(N)c(C)cc1NS(=O)(=O)c1ccc(C)cc1 ZINC000098089994 286227530 /nfs/dbraw/zinc/22/75/30/286227530.db2.gz CGYSECDGLSGHNT-UHFFFAOYSA-N 0 0 306.387 2.695 10 0 DFAERN Cc1ccc([C@H]2NC(=O)N3[C@@H](c4ccc(C)cc4)NC(=O)N23)cc1 ZINC000000343794 292278284 /nfs/dbraw/zinc/27/82/84/292278284.db2.gz RJUKEWAIFVMZFE-HOTGVXAUSA-N 0 0 322.368 2.966 10 0 DFAERN Cc1ccc(C(=O)N2CCCC[C@H]2CO)cc1Br ZINC000129694363 196068652 /nfs/dbraw/zinc/06/86/52/196068652.db2.gz WGDXHYLMCKHBDI-LBPRGKRZSA-N 0 0 312.207 2.745 10 0 DFAERN O=C1CN(C2CCCC2)C(=O)N1Cc1nc2cc(F)ccc2o1 ZINC000155612285 425922443 /nfs/dbraw/zinc/92/24/43/425922443.db2.gz NHMBXXWJFWAVJF-UHFFFAOYSA-N 0 0 317.320 2.674 10 0 DFAERN c1cc(O[C@H]2CCN(Cc3nc(C4CCCC4)no3)C2)ccn1 ZINC000155929735 425930366 /nfs/dbraw/zinc/93/03/66/425930366.db2.gz QRGHCGQPQDCVKS-HNNXBMFYSA-N 0 0 314.389 2.776 10 0 DFAERN CCOC(=O)c1cc(C(=O)OCC)c(C(F)(F)F)nc1C ZINC000000160171 425540437 /nfs/dbraw/zinc/54/04/37/425540437.db2.gz MDLBOTPMVPJSPL-UHFFFAOYSA-N 0 0 305.252 2.762 10 0 DFAERN CSc1nc(NC(=O)NC(Cl)=C(Cl)Cl)nn1C ZINC000002577751 425597261 /nfs/dbraw/zinc/59/72/61/425597261.db2.gz KUYSPWZTXHTIRY-UHFFFAOYSA-N 0 0 316.601 2.502 10 0 DFAERN Cc1ccc2oc(=O)n(C(=O)COc3ccc(F)cc3)c2c1 ZINC000009528526 425691966 /nfs/dbraw/zinc/69/19/66/425691966.db2.gz SZZXKLBCUGTSMS-UHFFFAOYSA-N 0 0 301.273 2.761 10 0 DFAERN Cc1ccc(S(=O)(=O)N2CCCc3cc(N)ccc32)s1 ZINC000011847704 425713032 /nfs/dbraw/zinc/71/30/32/425713032.db2.gz ILAMPPBRNXTTBS-UHFFFAOYSA-N 0 0 308.428 2.780 10 0 DFAERN CCOC(=O)c1cnc(SC)nc1Oc1ccc(C=O)cc1 ZINC000011849627 425713200 /nfs/dbraw/zinc/71/32/00/425713200.db2.gz GMPNDZCUIXTOKN-UHFFFAOYSA-N 0 0 318.354 2.980 10 0 DFAERN CC(=O)c1ccc(NC(=O)CNC(=O)c2ccc(C)cc2)cc1 ZINC000015541812 425783573 /nfs/dbraw/zinc/78/35/73/425783573.db2.gz LEHOPDTUCUZABF-UHFFFAOYSA-N 0 0 310.353 2.566 10 0 DFAERN COc1ccc(Cc2cc(OC)c(OC)c(OC)c2)cc1N ZINC000013561224 425757589 /nfs/dbraw/zinc/75/75/89/425757589.db2.gz PRBCAMAUFLIEOZ-UHFFFAOYSA-N 0 0 303.358 2.894 10 0 DFAERN C[C@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1F ZINC000013991809 425764371 /nfs/dbraw/zinc/76/43/71/425764371.db2.gz MLYNIKCCZGQJBV-ZDUSSCGKSA-N 0 0 317.360 2.937 10 0 DFAERN Cc1ccc(NC2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc1 ZINC000028391119 425821483 /nfs/dbraw/zinc/82/14/83/425821483.db2.gz DCSBXOVVLXDJFF-UHFFFAOYSA-N 0 0 317.348 2.956 10 0 DFAERN CCCN1CCN(C(=O)c2cc(Cl)nc(Cl)c2)CC1 ZINC000036960976 425846974 /nfs/dbraw/zinc/84/69/74/425846974.db2.gz IFZNCNHNPCRXRP-UHFFFAOYSA-N 0 0 302.205 2.556 10 0 DFAERN c1csc(-c2cnc(CN3CCC[C@H](c4nnc[nH]4)C3)o2)c1 ZINC000333098844 268374494 /nfs/dbraw/zinc/37/44/94/268374494.db2.gz UYCGFMHLMOMMHR-NSHDSACASA-N 0 0 315.402 2.901 10 0 DFAERN COCCN(C(=O)c1ccnc2[nH]c(C)nc21)[C@@H]1CCC[C@@H]1C ZINC000333237538 268385058 /nfs/dbraw/zinc/38/50/58/268385058.db2.gz HXQGSYWJOXUZJZ-SMDDNHRTSA-N 0 0 316.405 2.544 10 0 DFAERN COC1(c2noc([C@@H]3CCCN3C3CCOCC3)n2)CCCC1 ZINC000333239586 268385215 /nfs/dbraw/zinc/38/52/15/268385215.db2.gz WEOVRZMKOYYGGG-AWEZNQCLSA-N 0 0 321.421 2.801 10 0 DFAERN CO[C@@]1(C)C[C@H](N(C)C(=O)c2ccnc3[nH]c(C)nc32)C1(C)C ZINC000333260840 268387154 /nfs/dbraw/zinc/38/71/54/268387154.db2.gz MBACFRKQDVVTKQ-SJCJKPOMSA-N 0 0 316.405 2.542 10 0 DFAERN C[C@@H]1CC[C@@H](NC(=O)NCc2cccc(C(=O)NC3CC3)c2)C1 ZINC000333276548 268388455 /nfs/dbraw/zinc/38/84/55/268388455.db2.gz OMEQLUVUYNBCDN-MLGOLLRUSA-N 0 0 315.417 2.567 10 0 DFAERN Cc1c(C(=O)Nc2cnn(C(F)F)c2)nnn1CC1CCCC1 ZINC000333329106 268392461 /nfs/dbraw/zinc/39/24/61/268392461.db2.gz QQJAYBANDPITLN-UHFFFAOYSA-N 0 0 324.335 2.621 10 0 DFAERN CCS[C@@H]1CCC[C@@H]1NC(=O)c1ccnc2[nH]c(C)nc21 ZINC000333339927 268392863 /nfs/dbraw/zinc/39/28/63/268392863.db2.gz ZWDHLMPYPCJIQW-NWDGAFQWSA-N 0 0 304.419 2.670 10 0 DFAERN CC(C)n1c(-c2ncccn2)nnc1N1CCCC(C)(C)C1 ZINC000333394530 268395135 /nfs/dbraw/zinc/39/51/35/268395135.db2.gz PFOLEMUNKNALFA-UHFFFAOYSA-N 0 0 300.410 2.942 10 0 DFAERN O=C([C@H]1CCc2cccnc21)N(CCO)CC1CCCCC1 ZINC000333406136 268396230 /nfs/dbraw/zinc/39/62/30/268396230.db2.gz GLXPZWNRNHVZDZ-INIZCTEOSA-N 0 0 302.418 2.513 10 0 DFAERN Cc1cc(C(=O)N(C)CC2CC(O)C2)nn1C1CCCCC1 ZINC000333410965 268396713 /nfs/dbraw/zinc/39/67/13/268396713.db2.gz DEPLWQSHYMINTC-UHFFFAOYSA-N 0 0 305.422 2.540 10 0 DFAERN O=C(NCCc1cscn1)N1CCC[C@H](c2nccs2)C1 ZINC000159303153 425958080 /nfs/dbraw/zinc/95/80/80/425958080.db2.gz DZAGDPBEEMDMBN-NSHDSACASA-N 0 0 322.459 2.731 10 0 DFAERN Cc1ccc(CNS(=O)(=O)c2cccc3c(N)cccc32)o1 ZINC000169044847 426136381 /nfs/dbraw/zinc/13/63/81/426136381.db2.gz WIYVMPMHVVUDLW-UHFFFAOYSA-N 0 0 316.382 2.802 10 0 DFAERN Cc1ccc(-c2cc(C(=O)NCc3nc(C)ccc3C)ncn2)o1 ZINC000114863418 426148386 /nfs/dbraw/zinc/14/83/86/426148386.db2.gz QSGFVEQKMCHBPN-UHFFFAOYSA-N 0 0 322.368 2.987 10 0 DFAERN O=C(C[C@@H]1Sc2ccccc2NC1=O)N[C@@H]1C=CCCC1 ZINC000134633449 426190560 /nfs/dbraw/zinc/19/05/60/426190560.db2.gz WGQSBFHSUMCNJQ-RISCZKNCSA-N 0 0 302.399 2.714 10 0 DFAERN CC(C)(C)OC(=O)NC[C@@H](O)c1ccc2c(c1)COC(C)(C)O2 ZINC000137711361 426256541 /nfs/dbraw/zinc/25/65/41/426256541.db2.gz XBKHRWZUBFHWJU-CYBMUJFWSA-N 0 0 323.389 2.890 10 0 DFAERN CC(C)(C)OC(=O)CC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000145199064 426258814 /nfs/dbraw/zinc/25/88/14/426258814.db2.gz KWMIEDDHKOJESK-NSHDSACASA-N 0 0 313.394 2.687 10 0 DFAERN CN(C[C@H]1CCCN(C(=O)OC(C)(C)C)C1)c1cnccn1 ZINC000095075151 426363513 /nfs/dbraw/zinc/36/35/13/426363513.db2.gz PILHZMUVISDSFQ-CYBMUJFWSA-N 0 0 306.410 2.560 10 0 DFAERN CN(C[C@H]1CCCCN1C(=O)OC(C)(C)C)c1ncc(F)cn1 ZINC000095074985 426363613 /nfs/dbraw/zinc/36/36/13/426363613.db2.gz DBSFHWYQMDJTFT-CYBMUJFWSA-N 0 0 324.400 2.842 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]([S@](=O)c2nccs2)C1 ZINC000095084953 426364244 /nfs/dbraw/zinc/36/42/44/426364244.db2.gz MFRNJWYWRHBSCJ-CFMSYZGJSA-N 0 0 316.448 2.650 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H](OCC(=O)c2ccco2)C1 ZINC000095084509 426364322 /nfs/dbraw/zinc/36/43/22/426364322.db2.gz DEILCIILRSZDEV-LBPRGKRZSA-N 0 0 309.362 2.878 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](Oc2ccnc(Cl)n2)C1 ZINC000095084571 426364413 /nfs/dbraw/zinc/36/44/13/426364413.db2.gz MWXGBSNJULXWJU-SNVBAGLBSA-N 0 0 313.785 2.908 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1C[S@](=O)c1ccccn1 ZINC000095086055 426364863 /nfs/dbraw/zinc/36/48/63/426364863.db2.gz DRPTZYAUQQOXOY-XUSGNXJCSA-N 0 0 310.419 2.589 10 0 DFAERN CC(C)Oc1ccnc2[nH]cc(I)c21 ZINC000095936915 426374547 /nfs/dbraw/zinc/37/45/47/426374547.db2.gz GVMNNCFBBHBMQA-UHFFFAOYSA-N 0 0 302.115 2.955 10 0 DFAERN Fc1cccnc1Cn1nc(-c2ncccn2)cc1-c1ccon1 ZINC000207854768 426547141 /nfs/dbraw/zinc/54/71/41/426547141.db2.gz GVWRDFWMASFNSI-UHFFFAOYSA-N 0 0 322.303 2.578 10 0 DFAERN NC(=O)C[S@@](=O)Cc1ccc(-c2cccc(Cl)c2)cc1 ZINC000219725886 426574295 /nfs/dbraw/zinc/57/42/95/426574295.db2.gz FWNRFRUKCNEWRR-FQEVSTJZSA-N 0 0 307.802 2.741 10 0 DFAERN COCCCNC(=O)c1ccc(-c2ccc(N)cc2Cl)o1 ZINC000226350233 426620871 /nfs/dbraw/zinc/62/08/71/426620871.db2.gz SDKSAQWUXREXRT-UHFFFAOYSA-N 0 0 308.765 2.949 10 0 DFAERN CC(C)(C)N1Cc2cc(Br)ccc2S1(=O)=O ZINC000222409568 426584171 /nfs/dbraw/zinc/58/41/71/426584171.db2.gz RBIGKGIHKXIDMF-UHFFFAOYSA-N 0 0 304.209 2.752 10 0 DFAERN CON(C)C(=O)C12CCC(NC(=O)OC(C)(C)C)(CC1)CC2 ZINC000222572561 426584372 /nfs/dbraw/zinc/58/43/72/426584372.db2.gz GNPGUIFQSPOWQV-UHFFFAOYSA-N 0 0 312.410 2.624 10 0 DFAERN O=C(N[C@@H]1[C@@H]2CCc3ccccc3[C@@H]21)c1ncoc1[C@@H]1CCCO1 ZINC000121151001 271024195 /nfs/dbraw/zinc/02/41/95/271024195.db2.gz RQBDIOCBCKNKHY-FXUDXRNXSA-N 0 0 324.380 2.984 10 0 DFAERN O=C(N[C@@H]1CCCC[C@H]1n1cccn1)[C@H]1CCc2cccnc21 ZINC000333524608 271375763 /nfs/dbraw/zinc/37/57/63/271375763.db2.gz WUVYZXCUUJPQAZ-ARFHVFGLSA-N 0 0 310.401 2.608 10 0 DFAERN C[C@@H](Nc1cnc2c(n1)CCCC2)C(=O)N1CCCC[C@@H]1C ZINC000333622899 271381209 /nfs/dbraw/zinc/38/12/09/271381209.db2.gz ZTHAQQWFKNKWRT-QWHCGFSZSA-N 0 0 302.422 2.557 10 0 DFAERN CC(C)O[C@H]1C[C@@H](NC(=O)N2C[C@@]3(CCCO3)[C@@H]2C(C)C)C1 ZINC000333626464 271382001 /nfs/dbraw/zinc/38/20/01/271382001.db2.gz QIQQIIOKFDHRJO-IVSAIRAKSA-N 0 0 310.438 2.541 10 0 DFAERN CC[C@H]1c2nccn2CCCN1C(=O)c1nn(C)c2ccccc21 ZINC000253413325 427206355 /nfs/dbraw/zinc/20/63/55/427206355.db2.gz UMRXSVULWCFXGQ-AWEZNQCLSA-N 0 0 323.400 2.767 10 0 DFAERN COC(=O)C(=O)c1ccc(Br)cc1C(F)(F)F ZINC000260997135 427336410 /nfs/dbraw/zinc/33/64/10/427336410.db2.gz FPFATKQEJDTSET-UHFFFAOYSA-N 0 0 311.053 2.824 10 0 DFAERN O=C(c1ccc(Br)nc1)N1CCC(F)(F)CC1 ZINC000404861880 428573319 /nfs/dbraw/zinc/57/33/19/428573319.db2.gz VCJIKKCHUCDMTE-UHFFFAOYSA-N 0 0 305.122 2.715 10 0 DFAERN O=Cc1cc(F)cc(OC(F)F)c1I ZINC000575658548 430088824 /nfs/dbraw/zinc/08/88/24/430088824.db2.gz GYZYSZHKBVGPHC-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN COc1cc(I)c(O)c(OC(F)F)c1 ZINC000575662365 430088875 /nfs/dbraw/zinc/08/88/75/430088875.db2.gz XQNSCAAKXNNHTR-UHFFFAOYSA-N 0 0 316.041 2.607 10 0 DFAERN O=Cc1c(I)ccc(F)c1OC(F)F ZINC000575658688 430088924 /nfs/dbraw/zinc/08/89/24/430088924.db2.gz HSGWUFUIGSDCKE-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN Cc1c(O)cc(I)cc1OC(F)F ZINC000575663574 430089339 /nfs/dbraw/zinc/08/93/39/430089339.db2.gz BLYXOBSWPJXKGM-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN Cc1cc(O)c(I)cc1OC(F)F ZINC000575663964 430089980 /nfs/dbraw/zinc/08/99/80/430089980.db2.gz QLGUDOIXRVNMPD-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN Cc1c(I)c(CO)ccc1OC(F)F ZINC000575664276 430090197 /nfs/dbraw/zinc/09/01/97/430090197.db2.gz WFNVGMHEKPDDDW-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN COc1cc(C(F)F)cc(O)c1I ZINC000575669758 430090886 /nfs/dbraw/zinc/09/08/86/430090886.db2.gz MVQKSKLXQGITNK-UHFFFAOYSA-N 0 0 300.042 2.943 10 0 DFAERN COc1cc(I)c(O)cc1C(F)F ZINC000575669622 430090985 /nfs/dbraw/zinc/09/09/85/430090985.db2.gz GMBJMRAGSOHWCJ-UHFFFAOYSA-N 0 0 300.042 2.943 10 0 DFAERN NC(=O)c1c(Br)cc(F)cc1OC(F)(F)F ZINC000575689616 430093316 /nfs/dbraw/zinc/09/33/16/430093316.db2.gz VWJCEGACNQCJLQ-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN CCOC(=O)c1cc(O)c(OC(F)F)cc1Br ZINC000575698981 430093827 /nfs/dbraw/zinc/09/38/27/430093827.db2.gz AESRPMMGDNNIHK-UHFFFAOYSA-N 0 0 311.078 2.933 10 0 DFAERN CCOC(=O)c1c(OC(F)F)ccc(O)c1Br ZINC000575700437 430093916 /nfs/dbraw/zinc/09/39/16/430093916.db2.gz SNCLTUXBLZWBMV-UHFFFAOYSA-N 0 0 311.078 2.933 10 0 DFAERN CCOc1cc(I)cc(CC)c1CO ZINC000575697491 430094632 /nfs/dbraw/zinc/09/46/32/430094632.db2.gz ZJGXCRALQLMDCE-UHFFFAOYSA-N 0 0 306.143 2.745 10 0 DFAERN CCOC(=O)Cc1c(Br)cc(O)cc1OCC ZINC000575698955 430094647 /nfs/dbraw/zinc/09/46/47/430094647.db2.gz FNTOCOYKNWKCPF-UHFFFAOYSA-N 0 0 303.152 2.659 10 0 DFAERN CCOC(=O)Cc1cc(Br)cc(OCC)c1OC ZINC000575698941 430094677 /nfs/dbraw/zinc/09/46/77/430094677.db2.gz FFCRJJBGHIPRJY-UHFFFAOYSA-N 0 0 317.179 2.962 10 0 DFAERN COC(=O)Cc1c(Br)cc(F)cc1OC(F)F ZINC000575711043 430095479 /nfs/dbraw/zinc/09/54/79/430095479.db2.gz MNCVAQUAWVXVRE-UHFFFAOYSA-N 0 0 313.069 2.905 10 0 DFAERN COC(=O)Cc1cc(Br)c(OC(F)F)cc1F ZINC000575710000 430095798 /nfs/dbraw/zinc/09/57/98/430095798.db2.gz FSQTWXGQNNHHOP-UHFFFAOYSA-N 0 0 313.069 2.905 10 0 DFAERN Cc1cc(N)cc(I)c1Br ZINC000575721228 430096753 /nfs/dbraw/zinc/09/67/53/430096753.db2.gz ZUGHABBYAUSHEQ-UHFFFAOYSA-N 0 0 311.948 2.944 10 0 DFAERN CCOC(=O)Cc1cc(OC(F)F)cc(C(F)(F)F)c1N ZINC000575723963 430096773 /nfs/dbraw/zinc/09/67/73/430096773.db2.gz LXUBXYXARMLKDB-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN COC(=O)Cc1cc(C)cc(I)c1C ZINC000575714756 430096813 /nfs/dbraw/zinc/09/68/13/430096813.db2.gz YAZJOZGXLIJGQI-UHFFFAOYSA-N 0 0 304.127 2.624 10 0 DFAERN Cc1ccc(I)c(Br)c1N ZINC000575720269 430097206 /nfs/dbraw/zinc/09/72/06/430097206.db2.gz JWQUPRKZZMXOQR-UHFFFAOYSA-N 0 0 311.948 2.944 10 0 DFAERN CCOC(=O)Cc1cc(C(F)(F)F)c(OC(F)F)cc1N ZINC000575724037 430097502 /nfs/dbraw/zinc/09/75/02/430097502.db2.gz QDZUASDQCHBXPL-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN Cc1c(N)ccc(Br)c1I ZINC000575720034 430097587 /nfs/dbraw/zinc/09/75/87/430097587.db2.gz CQSAVCDLBBQLKL-UHFFFAOYSA-N 0 0 311.948 2.944 10 0 DFAERN CCOC(=O)c1cc(N)cc(I)c1CC ZINC000575723891 430097642 /nfs/dbraw/zinc/09/76/42/430097642.db2.gz HPGZJIKHPPXNJE-UHFFFAOYSA-N 0 0 319.142 2.613 10 0 DFAERN COc1c(I)cc(N)cc1C(F)(F)F ZINC000575728028 430098420 /nfs/dbraw/zinc/09/84/20/430098420.db2.gz LOGNUFYGUWWTKQ-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN COC(=O)c1c(N)cc(OC(F)F)cc1OC(F)(F)F ZINC000575730401 430098627 /nfs/dbraw/zinc/09/86/27/430098627.db2.gz RUIIEHXICUDCBE-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN Nc1cc(C(F)(F)F)c(O)cc1I ZINC000575728312 430098628 /nfs/dbraw/zinc/09/86/28/430098628.db2.gz MTVKZXMDNBUWTB-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN COC(=O)c1cc(N)cc(OC(F)F)c1OC(F)(F)F ZINC000575729800 430098917 /nfs/dbraw/zinc/09/89/17/430098917.db2.gz NAIAVAILFWCAJH-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN COC(=O)c1cc(OC(F)(F)F)c(Br)cc1N ZINC000575380719 430079763 /nfs/dbraw/zinc/07/97/63/430079763.db2.gz GIRGCHWIXGSNAI-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN COC(=O)c1cc(Br)c(N)cc1OC(F)(F)F ZINC000575381577 430079876 /nfs/dbraw/zinc/07/98/76/430079876.db2.gz ZYEQJZOJRBWIHH-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN CCOC(=O)c1cc(OC(F)(F)F)ncc1Br ZINC000575373724 430080379 /nfs/dbraw/zinc/08/03/79/430080379.db2.gz NALWOAMULOSHCG-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN COC(=O)c1c(N)c(Br)ccc1OC(F)(F)F ZINC000575381014 430080546 /nfs/dbraw/zinc/08/05/46/430080546.db2.gz LSEVZTFPAZDKKL-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN C[C@@H](NN)c1scc(Br)c1Br ZINC000575577119 430084996 /nfs/dbraw/zinc/08/49/96/430084996.db2.gz GFNSPZLYHRUREQ-GSVOUGTGSA-N 0 0 300.019 2.797 10 0 DFAERN C[C@@H]1Cn2c(Br)ncc2CN1C(=O)OC(C)(C)C ZINC000575624444 430086538 /nfs/dbraw/zinc/08/65/38/430086538.db2.gz ASOSXHXOCKLEBT-MRVPVSSYSA-N 0 0 316.199 2.785 10 0 DFAERN COC(=O)Cc1cc(C(F)(F)F)c(N)cc1OC(F)(F)F ZINC000575638910 430087134 /nfs/dbraw/zinc/08/71/34/430087134.db2.gz XVDYQVTXMDQFMR-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN CCOc1c(I)cc(C(C)=O)cc1C#N ZINC000575644740 430087254 /nfs/dbraw/zinc/08/72/54/430087254.db2.gz IJRKVWNCJRHVOA-UHFFFAOYSA-N 0 0 315.110 2.764 10 0 DFAERN N#Cc1cc(C(F)F)cc(C=O)c1I ZINC000575642598 430087342 /nfs/dbraw/zinc/08/73/42/430087342.db2.gz FDXADFQUIZRCSF-UHFFFAOYSA-N 0 0 307.037 2.913 10 0 DFAERN COC(=O)c1sc2ncccc2c1I ZINC000238324165 277174918 /nfs/dbraw/zinc/17/49/18/277174918.db2.gz XFGQGROHJWJCMT-UHFFFAOYSA-N 0 0 319.123 2.688 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@]2(C1)C(=O)NC[C@@H]2c1ccccc1 ZINC000091302981 277194092 /nfs/dbraw/zinc/19/40/92/277194092.db2.gz GNEASONALBKLGH-RDTXWAMCSA-N 0 0 316.401 2.527 10 0 DFAERN COc1cc2[nH]nc(I)c2c(Cl)c1 ZINC000014983211 277389928 /nfs/dbraw/zinc/38/99/28/277389928.db2.gz GNFVJTZVQDMLOY-UHFFFAOYSA-N 0 0 308.506 2.830 10 0 DFAERN COc1cc2c(I)cn(C)c2cc1OC ZINC000089203765 277389957 /nfs/dbraw/zinc/38/99/57/277389957.db2.gz QYNSIMQTDYFLEP-UHFFFAOYSA-N 0 0 317.126 2.800 10 0 DFAERN CC(C)c1ccc(S(C)(=O)=O)cc1I ZINC000115986399 278043772 /nfs/dbraw/zinc/04/37/72/278043772.db2.gz UGWRTKGAMGVIGV-UHFFFAOYSA-N 0 0 324.183 2.818 10 0 DFAERN C[C@@H]1CN(C(=O)c2cc(N)c(Cl)c(Cl)c2)C[C@H](C)O1 ZINC000040292418 288019449 /nfs/dbraw/zinc/01/94/49/288019449.db2.gz HTNXQQMSWWRTNJ-OCAPTIKFSA-N 0 0 303.189 2.825 10 0 DFAERN Cc1ccc([C@@H]2CCN(C(=O)c3cnn4ccncc34)C2)c(C)c1 ZINC000329497332 278849137 /nfs/dbraw/zinc/84/91/37/278849137.db2.gz JGSWOVNOJQDUEU-OAHLLOKOSA-N 0 0 320.396 2.976 10 0 DFAERN CC(C)[C@@H]1N(C(=O)c2noc3c2CCCCC3)C[C@@]12CCCO2 ZINC000329356464 280063227 /nfs/dbraw/zinc/06/32/27/280063227.db2.gz ZKKIJIRUSBVWOA-WMZOPIPTSA-N 0 0 318.417 2.973 10 0 DFAERN O=S(=O)(c1ccc(O)cc1)N1CCCc2ccccc2C1 ZINC000062946232 280340670 /nfs/dbraw/zinc/34/06/70/280340670.db2.gz PHZQABISNOPYAZ-UHFFFAOYSA-N 0 0 303.383 2.529 10 0 DFAERN CC1(C)CC[C@@](NCC(F)(F)F)(C(N)=O)c2ccccc21 ZINC000037971536 281116307 /nfs/dbraw/zinc/11/63/07/281116307.db2.gz WAVWXIPKKPDJFS-AWEZNQCLSA-N 0 0 300.324 2.591 10 0 DFAERN Fc1cc(I)ncc1Br ZINC000095762498 294737450 /nfs/dbraw/zinc/73/74/50/294737450.db2.gz NZCFBARDJVIUGQ-UHFFFAOYSA-N 0 0 301.884 2.588 10 0 DFAERN C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](O)C=C1C[C@@H](O)CC[C@@]13C ZINC000033967857 300874731 /nfs/dbraw/zinc/87/47/31/300874731.db2.gz OEVZKEVBDIDVOI-YSZCXEEOSA-N 0 0 306.446 2.642 10 0 DFAERN Cc1ccc2c(c1)NC(=O)[C@@]21CCN(C(=O)OC(C)(C)C)C1 ZINC000299888915 334258579 /nfs/dbraw/zinc/25/85/79/334258579.db2.gz AMKMFKIWFKIJIG-QGZVFWFLSA-N 0 0 302.374 2.826 10 0 DFAERN CCOC(=O)[C@@H](Oc1cccc(Cl)c1)C(=O)C(F)(F)F ZINC000584600782 337370825 /nfs/dbraw/zinc/37/08/25/337370825.db2.gz SXSCCWSRMDLPKJ-VIFPVBQESA-N 0 0 310.655 2.782 10 0 DFAERN O=C(c1ccc(-c2cnccc2Cl)[nH]c1=O)N1CCCC1 ZINC000584613276 337372545 /nfs/dbraw/zinc/37/25/45/337372545.db2.gz YYETXHWFBSJMBB-UHFFFAOYSA-N 0 0 303.749 2.739 10 0 DFAERN CC(=O)OC[C@H](OC(C)=O)c1ccccc1Br ZINC000584613015 337372554 /nfs/dbraw/zinc/37/25/54/337372554.db2.gz IUMUWMGUJKNBPL-LBPRGKRZSA-N 0 0 301.136 2.616 10 0 DFAERN CO[C@@](C)(CNC(=O)C1=C(C)OCCS1)c1ccccc1 ZINC000584615820 337372809 /nfs/dbraw/zinc/37/28/09/337372809.db2.gz HWDLXZNDWKFHOA-INIZCTEOSA-N 0 0 307.415 2.659 10 0 DFAERN Cc1ccccc1OCC(=O)COC(=O)COc1ccccc1 ZINC000584591470 337373431 /nfs/dbraw/zinc/37/34/31/337373431.db2.gz GRSNQYXKMOCFMY-UHFFFAOYSA-N 0 0 314.337 2.565 10 0 DFAERN CN(C)c1ccc(-c2ccc(C(=O)N3CCCC3)c(=O)[nH]2)cc1 ZINC000584622126 337375054 /nfs/dbraw/zinc/37/50/54/337375054.db2.gz UPNXFOFJDBDFMU-UHFFFAOYSA-N 0 0 311.385 2.756 10 0 DFAERN Nc1ncc(Br)cc1-c1cnn(CC(F)(F)F)c1 ZINC000584628823 337376431 /nfs/dbraw/zinc/37/64/31/337376431.db2.gz XBKZQHCFSOAULH-UHFFFAOYSA-N 0 0 321.100 2.852 10 0 DFAERN CO[C@H]1OC(=O)C(Br)=C1Nc1ccc(Cl)cc1 ZINC000584631073 337376957 /nfs/dbraw/zinc/37/69/57/337376957.db2.gz RCCAZKNVSYVHRW-NSHDSACASA-N 0 0 318.554 2.888 10 0 DFAERN CCCc1[nH]c(=O)c(C(=O)N(CC)CC)cc1Br ZINC000584632649 337377250 /nfs/dbraw/zinc/37/72/50/337377250.db2.gz IRIDPKUXFNBLFZ-UHFFFAOYSA-N 0 0 315.211 2.984 10 0 DFAERN CCCCNC(=O)c1cc(Br)c(CC)[nH]c1=O ZINC000584632877 337377350 /nfs/dbraw/zinc/37/73/50/337377350.db2.gz MSABLZYSXNSVLM-UHFFFAOYSA-N 0 0 301.184 2.642 10 0 DFAERN CCc1[nH]c(=O)c(C(=O)NC(C)(C)C)cc1Br ZINC000584633112 337377391 /nfs/dbraw/zinc/37/73/91/337377391.db2.gz SXBDDJIJJFMZFR-UHFFFAOYSA-N 0 0 301.184 2.640 10 0 DFAERN CCOC(=O)CC[C@@H](O)c1cnc(-c2ccccc2)c(N)c1 ZINC000584633360 337377408 /nfs/dbraw/zinc/37/74/08/337377408.db2.gz GEKTZOPWJHJHIH-OAHLLOKOSA-N 0 0 300.358 2.708 10 0 DFAERN c1ccc2c(c1)=Nc1cnc3c(nc4ccc5c(n43)=CCC=C5)c1=2 ZINC000584638806 337379674 /nfs/dbraw/zinc/37/96/74/337379674.db2.gz JKNATWGDURORJD-UHFFFAOYSA-N 0 0 308.344 2.632 10 0 DFAERN CC(C)(C)OC(=O)N1CCCC2=C1[NH2+][C@@H](CCC(=O)[O-])C=C2 ZINC000584641361 337380031 /nfs/dbraw/zinc/38/00/31/337380031.db2.gz XDHHQYVWMJLYIN-GFCCVEGCSA-N 0 0 308.378 2.622 10 0 DFAERN Oc1ccc(N2CCc3nc(-c4ccccn4)ncc3C2)cc1F ZINC000584648407 337380419 /nfs/dbraw/zinc/38/04/19/337380419.db2.gz IUOWQONCWHNRFE-UHFFFAOYSA-N 0 0 322.343 2.946 10 0 DFAERN C[C@H]1COCCN(Cc2nc3c4ccccc4oc3c(=O)[nH]2)C1 ZINC000328698788 534022420 /nfs/dbraw/zinc/02/24/20/534022420.db2.gz VFZQOBKFISBYEA-LLVKDONJSA-N 0 0 313.357 2.550 10 0 DFAERN C[C@@H](CS(=O)(=O)N1CCC[C@@H]1c1ncc[nH]1)c1ccccc1 ZINC000329465548 534173541 /nfs/dbraw/zinc/17/35/41/534173541.db2.gz RKQQVNFLFVBJGF-DZGCQCFKSA-N 0 0 319.430 2.680 10 0 DFAERN O=C(CN1CCC[C@H](n2cccn2)C1)Nc1ccc2c(c1)CCC2 ZINC000328683775 534534207 /nfs/dbraw/zinc/53/42/07/534534207.db2.gz DPZJJBZVVRZEEQ-SFHVURJKSA-N 0 0 324.428 2.647 10 0 DFAERN Cc1nnc([C@@H]2CCCCN2C(=O)c2ccnc(C3CC3)c2)[nH]1 ZINC000328740371 534555898 /nfs/dbraw/zinc/55/58/98/534555898.db2.gz NAAFRHHFLFOUDN-HNNXBMFYSA-N 0 0 311.389 2.753 10 0 DFAERN CCOC(=O)c1cnc(-c2cccnc2)nc1N1CCCCC1 ZINC000090470877 521567375 /nfs/dbraw/zinc/56/73/75/521567375.db2.gz WKIVELICLISXDW-UHFFFAOYSA-N 0 0 312.373 2.706 10 0 DFAERN O=C(C[C@@H]1CCCCNC1=O)N1CCO[C@@H](c2cccs2)C1 ZINC000329564297 534686561 /nfs/dbraw/zinc/68/65/61/534686561.db2.gz SGLKXIUSOGZZFC-QWHCGFSZSA-N 0 0 322.430 2.795 10 0 DFAERN Cc1nc(C)c([C@@H](C)N(C)C(=O)c2cnn3ccncc23)s1 ZINC000188947226 526740395 /nfs/dbraw/zinc/74/03/95/526740395.db2.gz BWADPOICIQYLNQ-SNVBAGLBSA-N 0 0 315.402 2.636 10 0 DFAERN CC[C@H](c1ccncc1)N(C)C(=O)C[C@@H](C)N1CCCCC1=O ZINC000328677585 529185505 /nfs/dbraw/zinc/18/55/05/529185505.db2.gz ARNJWTBPIIXJOZ-GDBMZVCRSA-N 0 0 317.433 2.782 10 0 DFAERN CC(C)N1C(=O)COc2ccc(NC(=O)c3ccco3)cc21 ZINC000012121531 535129061 /nfs/dbraw/zinc/12/90/61/535129061.db2.gz OBRIWOFGTFKIHB-UHFFFAOYSA-N 0 0 300.314 2.666 10 0 DFAERN O=C([O-])C[N@H+](CCC(=O)Nc1ccccc1)Cc1ccccc1 ZINC000692429194 599752432 /nfs/dbraw/zinc/75/24/32/599752432.db2.gz RNERXKDZRQPXSF-UHFFFAOYSA-N 0 0 312.369 2.602 10 0 DFAERN C[C@H](C[NH2+][C@H](C(=O)[O-])c1ccccc1)N(C)Cc1ccccc1 ZINC000390588055 600436331 /nfs/dbraw/zinc/43/63/31/600436331.db2.gz YQNWJXISJAMJDN-QAPCUYQASA-N 0 0 312.413 2.922 10 0 DFAERN C[C@@H]1CN(Cc2ccccc2)C[C@@H]1[NH2+]C1CCC(C(=O)[O-])CC1 ZINC000389784464 601559737 /nfs/dbraw/zinc/55/97/37/601559737.db2.gz KQRZAKJWGDTLLC-LTDKPHRXSA-N 0 0 316.445 2.740 10 0 DFAERN O=C([O-])c1sccc1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000390757562 601804403 /nfs/dbraw/zinc/80/44/03/601804403.db2.gz JGFQAJJNAACFFL-UHFFFAOYSA-N 0 0 316.426 2.764 10 0 DFAERN CC(C)(C)OC(=O)n1c(=O)[nH]c2cc(Br)ccc21 ZINC000095629330 185382988 /nfs/dbraw/zinc/38/29/88/185382988.db2.gz NFMLPYJNKOCRBD-UHFFFAOYSA-N 0 0 313.151 2.875 10 0 DFAERN CSc1c(I)nccc1OC1CC1 ZINC000095732556 185383594 /nfs/dbraw/zinc/38/35/94/185383594.db2.gz BJFHTXAPXYWKGL-UHFFFAOYSA-N 0 0 307.156 2.949 10 0 DFAERN CSc1cc(OC2CC2)c(I)cn1 ZINC000095733513 185383596 /nfs/dbraw/zinc/38/35/96/185383596.db2.gz VAJHXHCCROYJLT-UHFFFAOYSA-N 0 0 307.156 2.949 10 0 DFAERN O=S1(=O)CCC(Nc2ccc(F)c(Br)c2)CC1 ZINC000163722942 197646821 /nfs/dbraw/zinc/64/68/21/197646821.db2.gz GNHMOPGIMDJJPN-UHFFFAOYSA-N 0 0 322.199 2.577 10 0 DFAERN C=CCOc1c(OC)cc(Br)cc1C(=O)OC ZINC000223133553 398347686 /nfs/dbraw/zinc/34/76/86/398347686.db2.gz UOOGXWMOZCYMIL-UHFFFAOYSA-N 0 0 301.136 2.809 10 0 DFAERN CCOc1cc([C@@H]([NH3+])C(=O)[O-])ccc1OCc1ccccc1 ZINC000004227594 398348760 /nfs/dbraw/zinc/34/87/60/398348760.db2.gz DQEFIYSDALCJRN-MRXNPFEDSA-N 0 0 301.342 2.749 10 0 DFAERN CCCOc1ccc(C(=O)C(=O)OCC)cc1Br ZINC000083229471 185221124 /nfs/dbraw/zinc/22/11/24/185221124.db2.gz PXHULZCKONFWIZ-UHFFFAOYSA-N 0 0 315.163 2.984 10 0 DFAERN O=C1CCN(c2ccc(I)cc2Cl)C1 ZINC000232151015 398358242 /nfs/dbraw/zinc/35/82/42/398358242.db2.gz ANIDEYSERIBALS-UHFFFAOYSA-N 0 0 321.545 2.724 10 0 DFAERN Cc1cc(C)c(C(=O)NC[C@@H]2C[C@]23CCc2ccccc23)c(=O)[nH]1 ZINC000087412677 185224218 /nfs/dbraw/zinc/22/42/18/185224218.db2.gz YISKONGOFOTCMD-MGPUTAFESA-N 0 0 322.408 2.626 10 0 DFAERN CC[C@H]1C[C@H]1NC(=O)c1ccccc1I ZINC000227009580 398352183 /nfs/dbraw/zinc/35/21/83/398352183.db2.gz OFDIOGPHQRDIPF-GZMMTYOYSA-N 0 0 315.154 2.820 10 0 DFAERN C[C@@H](c1nc(Cc2ccc(F)cc2)no1)N1CCC(=O)[C@H](C)C1 ZINC000328719522 231319858 /nfs/dbraw/zinc/31/98/58/231319858.db2.gz VPAYIOGFGHWSBT-NEPJUHHUSA-N 0 0 317.364 2.771 10 0 DFAERN C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O ZINC000006067902 398353271 /nfs/dbraw/zinc/35/32/71/398353271.db2.gz OFAZPSYXUKIJIK-JGRZZSDMSA-N 0 0 308.462 2.722 10 0 in-vitro DFAERN CCc1occc1-c1nnc(I)s1 ZINC000234304995 398360019 /nfs/dbraw/zinc/36/00/19/398360019.db2.gz FSORGVVJWUUDIW-UHFFFAOYSA-N 0 0 306.128 2.965 10 0 DFAERN C[C@@H](O)[C@@H](C)Sc1ccc(I)cc1N ZINC000235330125 398360655 /nfs/dbraw/zinc/36/06/55/398360655.db2.gz WHALGYGHIDMXGI-RNFRBKRXSA-N 0 0 323.199 2.735 10 0 DFAERN C[C@H](NN)c1cc(Br)sc1Br ZINC000235508642 398361479 /nfs/dbraw/zinc/36/14/79/398361479.db2.gz ZDICTFLUFMFQQY-VKHMYHEASA-N 0 0 300.019 2.797 10 0 DFAERN Cc1cc(-c2nnc(I)s2)ccn1 ZINC000235880854 398361958 /nfs/dbraw/zinc/36/19/58/398361958.db2.gz ZEUWUNPKYIIUKO-UHFFFAOYSA-N 0 0 303.128 2.513 10 0 DFAERN O=C(C[C@H]1CCCCC(=O)N1)N1CCO[C@H](c2cccs2)C1 ZINC000328844801 231365384 /nfs/dbraw/zinc/36/53/84/231365384.db2.gz VFPQMXCFNOYSDK-OLZOCXBDSA-N 0 0 322.430 2.937 10 0 DFAERN Cc1c(Br)cccc1C(=O)N1CCCC[C@H]1CO ZINC000088441786 185250838 /nfs/dbraw/zinc/25/08/38/185250838.db2.gz PQJKFNNTBWRWDY-NSHDSACASA-N 0 0 312.207 2.745 10 0 DFAERN COc1cc(I)cc(OC(F)(F)F)n1 ZINC000238363824 398377347 /nfs/dbraw/zinc/37/73/47/398377347.db2.gz NTFRXLZQMZKWDZ-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN COc1ccc(OC(F)(F)F)c(I)n1 ZINC000238384556 398377681 /nfs/dbraw/zinc/37/76/81/398377681.db2.gz OQQDXKJIHNFXNL-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN OCc1cccc(C(F)(F)F)c1I ZINC000238726975 398378303 /nfs/dbraw/zinc/37/83/03/398378303.db2.gz BJDHHLKZNGHXDY-UHFFFAOYSA-N 0 0 302.033 2.802 10 0 DFAERN Cc1cc(OC(F)(F)F)c(I)cn1 ZINC000238493086 398378436 /nfs/dbraw/zinc/37/84/36/398378436.db2.gz QZQIKMIDKRLMJK-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN CCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1 ZINC000013471955 398388296 /nfs/dbraw/zinc/38/82/96/398388296.db2.gz QADNSFBOAKKJRW-UHFFFAOYSA-N 0 0 316.405 2.809 10 0 DFAERN Cc1nn(-c2ccccc2)cc1C[N@H+]1CCC[C@@H](C(=O)[O-])[C@H]1C ZINC000263088339 282244340 /nfs/dbraw/zinc/24/43/40/282244340.db2.gz TVRGDQAJTUPRSD-RHSMWYFYSA-N 0 0 313.401 2.866 10 0 DFAERN C[C@H](c1cnccn1)N1CCCC[C@H]1CNC(=O)OC(C)(C)C ZINC000257354749 398427983 /nfs/dbraw/zinc/42/79/83/398427983.db2.gz ZOOGJTPRCKHIEP-KGLIPLIRSA-N 0 0 320.437 2.917 10 0 DFAERN COc1cccc(C=NNC(=O)c2ccccc2Cl)c1O ZINC000254571820 398423047 /nfs/dbraw/zinc/42/30/47/398423047.db2.gz GQBOCWLGDDOZLP-UHFFFAOYSA-N 0 0 304.733 2.818 10 0 DFAERN CSc1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1 ZINC000088369262 398434852 /nfs/dbraw/zinc/43/48/52/398434852.db2.gz BGGSICXOTGWBQN-UHFFFAOYSA-N 0 0 315.402 2.615 10 0 DFAERN O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCC[C@H]1CO ZINC000035208698 190661822 /nfs/dbraw/zinc/66/18/22/190661822.db2.gz YINQQTIXZBVHIS-ZDUSSCGKSA-N 0 0 301.308 2.621 10 0 DFAERN CN(CC(=O)c1ccco1)C[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000095075333 282361794 /nfs/dbraw/zinc/36/17/94/282361794.db2.gz JMQRZBNMDUROAD-CYBMUJFWSA-N 0 0 322.405 2.794 10 0 DFAERN COc1cc(OC)cc(C(=O)c2cc(OC)cc(OC)c2)c1 ZINC000090525715 398488444 /nfs/dbraw/zinc/48/84/44/398488444.db2.gz ICBRWQKLAOCTLD-UHFFFAOYSA-N 0 0 302.326 2.952 10 0 DFAERN Cc1ccc(I)cc1N1CCCC1=O ZINC000300933668 398493757 /nfs/dbraw/zinc/49/37/57/398493757.db2.gz IXCIYNOBHKMOQG-UHFFFAOYSA-N 0 0 301.127 2.726 10 0 DFAERN N[C@H](c1csc(I)c1)c1ccns1 ZINC000306614848 398508444 /nfs/dbraw/zinc/50/84/44/398508444.db2.gz OYLPLSYAYAFBDC-MRVPVSSYSA-N 0 0 322.196 2.857 10 0 DFAERN CCC[C@H]1C[C@@H]1Nc1ncc(I)n1C ZINC000306542350 398508549 /nfs/dbraw/zinc/50/85/49/398508549.db2.gz QQRAFYNFBUNPHB-YUMQZZPRSA-N 0 0 305.163 2.625 10 0 DFAERN Clc1cnccc1-c1nsc(I)n1 ZINC000306638956 398508577 /nfs/dbraw/zinc/50/85/77/398508577.db2.gz NRGPVTPJFWJWPA-UHFFFAOYSA-N 0 0 323.546 2.858 10 0 DFAERN COc1cc(C(C)=O)cc(OC)c1I ZINC000306524559 398508601 /nfs/dbraw/zinc/50/86/01/398508601.db2.gz YTWAPCWKURHGEC-UHFFFAOYSA-N 0 0 306.099 2.511 10 0 DFAERN O[C@@H](c1ccns1)c1ccccc1I ZINC000306587719 398508628 /nfs/dbraw/zinc/50/86/28/398508628.db2.gz SPEQWDUUWOOCNK-SNVBAGLBSA-N 0 0 317.151 2.829 10 0 DFAERN CCC(=O)Nc1ncc(Cl)cc1I ZINC000306685716 398509505 /nfs/dbraw/zinc/50/95/05/398509505.db2.gz CURQDLXRPMLPBD-UHFFFAOYSA-N 0 0 310.522 2.688 10 0 DFAERN Cc1csc(-c2onc(N)c2I)c1 ZINC000307477653 398511582 /nfs/dbraw/zinc/51/15/82/398511582.db2.gz IDSMXFZJLJZNNX-UHFFFAOYSA-N 0 0 306.128 2.898 10 0 DFAERN Brc1cnn(-c2cccc(Br)n2)c1 ZINC000069018709 398543840 /nfs/dbraw/zinc/54/38/40/398543840.db2.gz VHCBAYVKICJZGT-UHFFFAOYSA-N 0 0 302.957 2.792 10 0 DFAERN CCOC(=O)[C@@H](N)Cc1c[nH]c2cc(Cl)cc(Cl)c12 ZINC000034526018 398548404 /nfs/dbraw/zinc/54/84/04/398548404.db2.gz OOFPWURXVMZTBX-JTQLQIEISA-N 0 0 301.173 2.908 10 0 DFAERN NC(=O)C[S@](=O)Cc1ccc2sc3ccccc3c2c1 ZINC000034619966 398548172 /nfs/dbraw/zinc/54/81/72/398548172.db2.gz GZLBNDGPKINGHN-FQEVSTJZSA-N 0 0 303.408 2.789 10 0 DFAERN CCCCn1c(=O)oc(=O)c2cc(Br)cc(F)c21 ZINC000033494459 398545275 /nfs/dbraw/zinc/54/52/75/398545275.db2.gz UBDVCOIZYVEVNT-UHFFFAOYSA-N 0 0 316.126 2.656 10 0 DFAERN CC(C)n1c(=O)oc(=O)c2cc(Cl)cc(Br)c21 ZINC000033494435 398545375 /nfs/dbraw/zinc/54/53/75/398545375.db2.gz IFDJLSGCZCQKKG-UHFFFAOYSA-N 0 0 318.554 2.952 10 0 DFAERN CCCCn1c(=O)oc(=O)c2cc(C)cc(Br)c21 ZINC000033494453 398545383 /nfs/dbraw/zinc/54/53/83/398545383.db2.gz NABNWWIXODUCJU-UHFFFAOYSA-N 0 0 312.163 2.826 10 0 DFAERN Nc1cccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c1 ZINC000034940554 398549898 /nfs/dbraw/zinc/54/98/98/398549898.db2.gz ZOLFIVSAWGODTA-UHFFFAOYSA-N 0 0 300.742 2.862 10 0 DFAERN COc1ccc([C@H]2c3ccccc3CCN2S(C)(=O)=O)cc1 ZINC000036113944 398552126 /nfs/dbraw/zinc/55/21/26/398552126.db2.gz AMIQMXXTEFEIPV-KRWDZBQOSA-N 0 0 317.410 2.602 10 0 DFAERN C[C@@H]1CC(=O)NN=C1c1ccc(NCc2ccccc2)c(N)c1 ZINC000039405262 398559231 /nfs/dbraw/zinc/55/92/31/398559231.db2.gz WSSJEINFFUTORW-GFCCVEGCSA-N 0 0 308.385 2.741 10 0 DFAERN O[C@H](c1ccco1)c1ccc(I)cc1 ZINC000039046670 398558083 /nfs/dbraw/zinc/55/80/83/398558083.db2.gz MUZNIBCXIDPBAD-NSHDSACASA-N 0 0 300.095 2.966 10 0 DFAERN CCOC(=O)C(=Cc1ccco1)c1nc(-c2ccncc2)n[nH]1 ZINC000040165775 398560372 /nfs/dbraw/zinc/56/03/72/398560372.db2.gz FHBQXFBAXRENKF-JLHYYAGUSA-N 0 0 310.313 2.563 10 0 DFAERN CSC(C)(C)CNC(=O)c1ccc(Br)cc1N ZINC000138592915 186017748 /nfs/dbraw/zinc/01/77/48/186017748.db2.gz WHNPVDOYWLSTOY-UHFFFAOYSA-N 0 0 317.252 2.903 10 0 DFAERN Nc1nc2ccc(NS(=O)(=O)c3ccccc3)cc2s1 ZINC000147119392 186038933 /nfs/dbraw/zinc/03/89/33/186038933.db2.gz BGIFZXHYUVHUSD-UHFFFAOYSA-N 0 0 305.384 2.679 10 0 DFAERN COC(=O)COc1ccnc2c(Br)cc(C)cc12 ZINC000072237382 191080569 /nfs/dbraw/zinc/08/05/69/191080569.db2.gz JKXKHFAJNSUMCF-UHFFFAOYSA-N 0 0 310.147 2.858 10 0 DFAERN O=C(NCC1CCN(c2ccccn2)CC1)c1cccc(F)c1 ZINC000043975420 398634026 /nfs/dbraw/zinc/63/40/26/398634026.db2.gz DGGLMOXYERMIBO-UHFFFAOYSA-N 0 0 313.376 2.867 10 0 DFAERN O=C(CN1CCN(Cc2ccc(F)cc2)CC1)c1cccs1 ZINC000044440931 398643388 /nfs/dbraw/zinc/64/33/88/398643388.db2.gz ZMHQRIYISJQTKU-UHFFFAOYSA-N 0 0 318.417 2.888 10 0 DFAERN COc1cc(C)c(C)cc1S(=O)(=O)N[C@@H](C)Cc1ccco1 ZINC000044444039 398643432 /nfs/dbraw/zinc/64/34/32/398643432.db2.gz UJSVXSYVBIBWNQ-ZDUSSCGKSA-N 0 0 323.414 2.815 10 0 DFAERN O=C1Nc2cc(Br)ccc2[C@]1(O)c1ccccc1 ZINC000044713081 398652692 /nfs/dbraw/zinc/65/26/92/398652692.db2.gz OAABHJJJUZBACO-CQSZACIVSA-N 0 0 304.143 2.637 10 0 DFAERN Cc1c(-c2ccnc(C(C)C)n2)nnc2nc(-c3ccco3)nn21 ZINC000072452692 191171943 /nfs/dbraw/zinc/17/19/43/191171943.db2.gz BIXBNWVGMDGJKH-UHFFFAOYSA-N 0 0 321.344 2.668 10 0 DFAERN Cc1nc(N2CCC(C)CC2)ncc1C(=O)NCc1ccccc1 ZINC000072466485 191174223 /nfs/dbraw/zinc/17/42/23/191174223.db2.gz WPDBGSGJJSEKQG-UHFFFAOYSA-N 0 0 324.428 2.951 10 0 DFAERN CSc1nc2n(n1)CC(C(=O)Nc1ccccc1C)=C(C)N2 ZINC000072466271 191174427 /nfs/dbraw/zinc/17/44/27/191174427.db2.gz HHKKQEGCVQDWEG-UHFFFAOYSA-N 0 0 315.402 2.647 10 0 DFAERN O=C([O-])[C@@H]1C[N@H+](Cc2ccc(F)cc2)C[C@H]1c1cccnc1 ZINC000101740839 398674399 /nfs/dbraw/zinc/67/43/99/398674399.db2.gz GTSKLCDQTQZXMV-JKSUJKDBSA-N 0 0 300.333 2.521 10 0 DFAERN CCOc1c(I)ccc(OC)c1OC ZINC000396125472 398679293 /nfs/dbraw/zinc/67/92/93/398679293.db2.gz IQFDYVAFRDFCAI-UHFFFAOYSA-N 0 0 308.115 2.707 10 0 DFAERN CCOc1c(OC)ccc(I)c1OC ZINC000396129307 398679436 /nfs/dbraw/zinc/67/94/36/398679436.db2.gz YBCCKJXTAFQYEY-UHFFFAOYSA-N 0 0 308.115 2.707 10 0 DFAERN CSc1nc(N)c(N(C=O)Cc2ccccc2)c(SC)n1 ZINC000001599204 180877553 /nfs/dbraw/zinc/87/75/53/180877553.db2.gz PEDGFXUVZZLFSH-UHFFFAOYSA-N 0 0 320.443 2.666 10 0 DFAERN O=C(c1ccoc1)N1CCC(F)(F)[C@H](COc2ccccn2)C1 ZINC000409421593 398696172 /nfs/dbraw/zinc/69/61/72/398696172.db2.gz FCVNTSXJNBEFIW-ZDUSSCGKSA-N 0 0 322.311 2.851 10 0 DFAERN Cc1sc2ncn([C@H](C)C(=O)OCC(C)C)c(=O)c2c1C ZINC000001972734 180904165 /nfs/dbraw/zinc/90/41/65/180904165.db2.gz SNWCJDGOBLGGPY-SNVBAGLBSA-N 0 0 308.403 2.835 10 0 DFAERN NC(=O)c1cc(O)ccc1OCCSCc1ccccc1 ZINC000003628811 181042749 /nfs/dbraw/zinc/04/27/49/181042749.db2.gz RRALQPSCGOMGLN-UHFFFAOYSA-N 0 0 303.383 2.803 10 0 DFAERN CCCCCCc1nc2c([nH]1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N21 ZINC000003826249 181047071 /nfs/dbraw/zinc/04/70/71/181047071.db2.gz DYIUKMSMAJWWAT-NEPJUHHUSA-N 0 0 315.421 2.715 10 0 DFAERN NC(=O)C[S@@](=O)Cc1cccc(-c2ccc(Cl)cc2)c1 ZINC000073310315 191303341 /nfs/dbraw/zinc/30/33/41/191303341.db2.gz KQAMRFFTPDBGEJ-HXUWFJFHSA-N 0 0 307.802 2.741 10 0 DFAERN O=C(OCc1ccccc1)[C@H]1CCN(Cc2ccccc2)CC1=O ZINC000113638000 398739807 /nfs/dbraw/zinc/73/98/07/398739807.db2.gz CLACVADEAABMRD-SFHVURJKSA-N 0 0 323.392 2.821 10 0 DFAERN COC(=O)c1cc2c(cc1F)CC[C@H](NC(=O)OC(C)(C)C)C2 ZINC000113783544 398741007 /nfs/dbraw/zinc/74/10/07/398741007.db2.gz NRXBXOHMJIXHNH-LBPRGKRZSA-N 0 0 323.364 2.994 10 0 DFAERN CC1=N[C@@](c2ccc(F)c(Br)c2)(C2CC2)NC1=N ZINC000114868965 398748291 /nfs/dbraw/zinc/74/82/91/398748291.db2.gz IGVDYDXIJRBKSL-ZDUSSCGKSA-N 0 0 310.170 2.983 10 0 DFAERN O=C(Nc1cncc(Cl)n1)C1(c2ccc3c(c2)OCO3)CC1 ZINC000115187318 398750646 /nfs/dbraw/zinc/75/06/46/398750646.db2.gz NDUSEANLDRBQCE-UHFFFAOYSA-N 0 0 317.732 2.529 10 0 DFAERN O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2[nH]cnc21 ZINC000005117079 181205092 /nfs/dbraw/zinc/20/50/92/181205092.db2.gz JSCNOJMNXGDROK-UHFFFAOYSA-N 0 0 310.144 2.565 10 0 DFAERN Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2cccc(C)c2C)n1 ZINC000005237897 181219539 /nfs/dbraw/zinc/21/95/39/181219539.db2.gz XGPGUSGUBTXGLA-LBPRGKRZSA-N 0 0 317.414 2.814 10 0 DFAERN Cc1ccc(NC(=O)[C@H](C)Sc2nccc(=O)[nH]2)cc1Cl ZINC000005238059 181219647 /nfs/dbraw/zinc/21/96/47/181219647.db2.gz OYJLRJMNNADSFU-VIFPVBQESA-N 0 0 323.805 2.851 10 0 DFAERN Cc1ccc(S(N)(=O)=O)cc1NC(=O)c1ccc(Cl)cc1 ZINC000005417458 181240562 /nfs/dbraw/zinc/24/05/62/181240562.db2.gz MYDFHWLPJDYKAA-UHFFFAOYSA-N 0 0 324.789 2.548 10 0 DFAERN CC(C)NC(=O)Nc1ccnc2cc(Br)cnc21 ZINC000117571914 398765217 /nfs/dbraw/zinc/76/52/17/398765217.db2.gz DZZJZJIJVKPGEI-UHFFFAOYSA-N 0 0 309.167 2.922 10 0 DFAERN CCn1c(=O)c(Br)cc2c(C)nc(SC)nc21 ZINC000117466827 398765358 /nfs/dbraw/zinc/76/53/58/398765358.db2.gz QRELGYGDSBSQTE-UHFFFAOYSA-N 0 0 314.208 2.604 10 0 DFAERN CCOC(=O)Cc1cccc(-n2nc(C(F)(F)F)cc2N)c1 ZINC000117983458 398767710 /nfs/dbraw/zinc/76/77/10/398767710.db2.gz APQXXBJVNLXRIQ-UHFFFAOYSA-N 0 0 313.279 2.579 10 0 DFAERN CCNC(=O)c1cnn(-c2ccc(OC)cc2)c1C(F)(F)F ZINC000005852875 181289875 /nfs/dbraw/zinc/28/98/75/181289875.db2.gz UDLFTBSHYJKGSE-UHFFFAOYSA-N 0 0 313.279 2.649 10 0 DFAERN CN1c2ccc(Cl)cc2C(c2ccccc2F)=N[C@@H](O)C1=O ZINC000002005015 283264019 /nfs/dbraw/zinc/26/40/19/283264019.db2.gz RMFYWNFETXNTIQ-HNNXBMFYSA-N 0 0 318.735 2.611 10 0 in-man DFAERN COc1ccc(COC(=O)Cc2ccc3c(c2)OCO3)cc1 ZINC000129027544 398832663 /nfs/dbraw/zinc/83/26/63/398832663.db2.gz UPJXUCFSNMZFNW-UHFFFAOYSA-N 0 0 300.310 2.710 10 0 DFAERN CON[C@H]1COc2c1cc(Br)cc2Br ZINC000131484853 398851422 /nfs/dbraw/zinc/85/14/22/398851422.db2.gz KUISUFGERBCGEW-QMMMGPOBSA-N 0 0 322.984 2.796 10 0 DFAERN Brc1ccnn1-c1ccc(Br)cn1 ZINC000137316308 398876196 /nfs/dbraw/zinc/87/61/96/398876196.db2.gz DGLPSXHKVQEAIE-UHFFFAOYSA-N 0 0 302.957 2.792 10 0 DFAERN COC(=O)n1cc(I)c2ccccc21 ZINC000139155114 398881491 /nfs/dbraw/zinc/88/14/91/398881491.db2.gz ILPQSOZWXDXUEB-UHFFFAOYSA-N 0 0 301.083 2.860 10 0 DFAERN COC(=O)[C@H](CS)NC(=O)[C@H](C)c1ccc(CC(C)C)cc1 ZINC000139316835 398882451 /nfs/dbraw/zinc/88/24/51/398882451.db2.gz OBDLVJKSESDXSU-DOMZBBRYSA-N 0 0 323.458 2.576 10 0 DFAERN O=C(c1ccccn1)N1CC(c2nccnc2-c2ccccc2)C1 ZINC000140118664 398888528 /nfs/dbraw/zinc/88/85/28/398888528.db2.gz KYCQPZFWYFVPIF-UHFFFAOYSA-N 0 0 316.364 2.778 10 0 DFAERN CCOC(=O)[C@H](C)S(=O)(=O)c1ccc(-c2ccco2)cc1 ZINC000140771862 398892502 /nfs/dbraw/zinc/89/25/02/398892502.db2.gz GCIQGWFJVYVPHC-NSHDSACASA-N 0 0 308.355 2.672 10 0 DFAERN Cc1cccc([C@@H](Nc2cncc(Br)c2)C(N)=O)c1 ZINC000145195467 398907736 /nfs/dbraw/zinc/90/77/36/398907736.db2.gz UWZXDERHEWOSEW-CYBMUJFWSA-N 0 0 320.190 2.791 10 0 DFAERN N#Cc1ccc2[nH]c([C@@H]3CCN(c4nccnc4Cl)C3)nc2c1 ZINC000148168608 398914711 /nfs/dbraw/zinc/91/47/11/398914711.db2.gz HPNXUKWGTVCTAO-LLVKDONJSA-N 0 0 324.775 2.872 10 0 DFAERN COc1cc(OC)cc(C(=O)c2ccc3c(c2)OCCO3)c1 ZINC000149266076 398917345 /nfs/dbraw/zinc/91/73/45/398917345.db2.gz YOLAKPHPYVBICM-UHFFFAOYSA-N 0 0 300.310 2.706 10 0 DFAERN O=C(Nc1c[nH]c2ncc(Br)cc12)c1cccnc1 ZINC000150319398 398921084 /nfs/dbraw/zinc/92/10/84/398921084.db2.gz WVKQHEQXGPVFBL-UHFFFAOYSA-N 0 0 317.146 2.973 10 0 DFAERN Fc1cnc(I)c(Br)c1 ZINC000238583117 202450147 /nfs/dbraw/zinc/45/01/47/202450147.db2.gz CWWQFJQUFJTUGG-UHFFFAOYSA-N 0 0 301.884 2.588 10 0 DFAERN COc1cc(C(=O)Nc2cc(C)ccc2O)ccc1OC(C)=O ZINC000005962244 181301761 /nfs/dbraw/zinc/30/17/61/181301761.db2.gz PJWUUEUKAPREGS-UHFFFAOYSA-N 0 0 315.325 2.887 10 0 DFAERN COc1cc(O)c2c(=O)cc(-c3ccccc3O)oc2c1O ZINC000005998915 181304103 /nfs/dbraw/zinc/30/41/03/181304103.db2.gz NKSITEVSJGHWCO-UHFFFAOYSA-N 0 0 300.266 2.585 10 0 biogenic,in-vitro DFAERN Cc1nnc(SCC(=O)Nc2ccc(N3CCCC3)cc2)o1 ZINC000006045063 181307795 /nfs/dbraw/zinc/30/77/95/181307795.db2.gz SFEKYKWQTXCJTL-UHFFFAOYSA-N 0 0 318.402 2.709 10 0 DFAERN COc1cc(CC(=O)NC2CCC(C)CC2)cc(OC)c1OC ZINC000006050541 181308363 /nfs/dbraw/zinc/30/83/63/181308363.db2.gz MTYGLMHBVYYHLH-UHFFFAOYSA-N 0 0 321.417 2.950 10 0 DFAERN Cc1ccc(F)c(-c2nc(I)no2)c1 ZINC000158627644 398959417 /nfs/dbraw/zinc/95/94/17/398959417.db2.gz CDOSSOMORHBFLB-UHFFFAOYSA-N 0 0 304.062 2.789 10 0 DFAERN CCc1ccccc1-c1nc(I)no1 ZINC000158622143 398959525 /nfs/dbraw/zinc/95/95/25/398959525.db2.gz PMVUFUUIRWVGNZ-UHFFFAOYSA-N 0 0 300.099 2.904 10 0 DFAERN O=C(C=Cc1ccc(F)cc1)NC(=S)NCc1ccco1 ZINC000006227220 181320926 /nfs/dbraw/zinc/32/09/26/181320926.db2.gz MBKOGJLZRJCVPV-YVMONPNESA-N 0 0 304.346 2.623 10 0 DFAERN Cc1ccc(OCCCn2c3ccccc3c(=O)oc2=O)cc1 ZINC000006300412 181327653 /nfs/dbraw/zinc/32/76/53/181327653.db2.gz AAEFTBVFBNTKRP-UHFFFAOYSA-N 0 0 311.337 2.732 10 0 DFAERN Ic1nc(Cc2ccccc2)ns1 ZINC000166079445 398994119 /nfs/dbraw/zinc/99/41/19/398994119.db2.gz BRIPPYGLJOSBBC-UHFFFAOYSA-N 0 0 302.140 2.734 10 0 DFAERN COc1cccc(OCC(=O)COc2cccc(OC)c2)c1 ZINC000169322300 398997236 /nfs/dbraw/zinc/99/72/36/398997236.db2.gz KGADGKIZRCFIFS-UHFFFAOYSA-N 0 0 302.326 2.731 10 0 DFAERN COc1cc(Cl)c(C)cc1NC(=O)c1csc(CN)n1 ZINC000090929963 192951368 /nfs/dbraw/zinc/95/13/68/192951368.db2.gz ADTJLSVURVHGRZ-UHFFFAOYSA-N 0 0 311.794 2.825 10 0 DFAERN CC[NH+](CC)[C@H](CC(=O)Nc1cc(Cl)ccc1C)C(=O)[O-] ZINC000006594118 181359575 /nfs/dbraw/zinc/35/95/75/181359575.db2.gz HDIQWCUUBVXIGR-CYBMUJFWSA-N 0 0 312.797 2.772 10 0 DFAERN c1ccc(OCc2nnc3sc(-c4ccccn4)nn23)cc1 ZINC000006732853 181379096 /nfs/dbraw/zinc/37/90/96/181379096.db2.gz QNNSPSWNJCTUMU-UHFFFAOYSA-N 0 0 309.354 2.827 10 0 DFAERN C[C@@H](CNC(=O)c1cnc(N2CCCC2)nc1)c1ccccc1 ZINC000006772766 181386225 /nfs/dbraw/zinc/38/62/25/181386225.db2.gz RYFFTIOITFMGQR-AWEZNQCLSA-N 0 0 310.401 2.610 10 0 DFAERN CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1cccs1 ZINC000006875468 181398990 /nfs/dbraw/zinc/39/89/90/181398990.db2.gz KCDORLUSYZUNPF-CABCVRRESA-N 0 0 314.410 2.795 10 0 DFAERN CC(C)(C)OC(=O)N1Cc2cn(CC3CC3)nc2[C@@H](CCO)C1 ZINC000091302922 193035062 /nfs/dbraw/zinc/03/50/62/193035062.db2.gz KMWMYHBQYCFGOC-ZDUSSCGKSA-N 0 0 321.421 2.510 10 0 DFAERN CN(CC1CC(O)C1)C(=O)c1cc(F)c(Cl)cc1Cl ZINC000091490571 193064403 /nfs/dbraw/zinc/06/44/03/193064403.db2.gz IEODKVYYQLMJGI-UHFFFAOYSA-N 0 0 306.164 2.975 10 0 DFAERN O=C(COc1ccc2ccccc2c1)NC[C@]1(O)C=CCCC1 ZINC000606440479 399070862 /nfs/dbraw/zinc/07/08/62/399070862.db2.gz YLUATRUGUYJXFG-IBGZPJMESA-N 0 0 311.381 2.806 10 0 DFAERN Cc1ccc(/C=C\C(=O)N[C@H](C)c2nc(C(F)(F)F)no2)o1 ZINC000606444644 399072138 /nfs/dbraw/zinc/07/21/38/399072138.db2.gz DNJWVRQYYPUADV-RPSMYOMKSA-N 0 0 315.251 2.880 10 0 DFAERN CCCCN1C(=O)C(=Cc2cc(C)c(C)cc2O)NC1=S ZINC000606442876 399072536 /nfs/dbraw/zinc/07/25/36/399072536.db2.gz MNVYLXSRFVABHJ-UKTHLTGXSA-N 0 0 304.415 2.867 10 0 DFAERN COC(=O)N=C1NC[C@H](c2ccccc2)N1Cc1ccccc1 ZINC000255992233 202917205 /nfs/dbraw/zinc/91/72/05/202917205.db2.gz OIOSYURZGZGDMI-MRXNPFEDSA-N 0 0 309.369 2.956 10 0 DFAERN CCOC(=O)[C@H](C)Oc1cc(=O)oc2cc(OCC)ccc12 ZINC000255999340 202918487 /nfs/dbraw/zinc/91/84/87/202918487.db2.gz RJVOJDPUMGVPMO-JTQLQIEISA-N 0 0 306.314 2.522 10 0 DFAERN Cc1ncccc1NC(=O)c1ccc(Br)cc1N ZINC000094046862 193341591 /nfs/dbraw/zinc/34/15/91/193341591.db2.gz QFBHFDGGRBPVAL-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](C[S@](=O)c2ccncc2)C1 ZINC000095085589 193419489 /nfs/dbraw/zinc/41/94/89/193419489.db2.gz QSIFMGLHMQMCTB-MCMMXHMISA-N 0 0 324.446 2.836 10 0 DFAERN CC(C)(C)OC(=O)N1CCCC[C@@H]1C[S@@](=O)c1ccccn1 ZINC000095086788 193419730 /nfs/dbraw/zinc/41/97/30/193419730.db2.gz ROBBPSZDNSHDBL-DMZKTXOQSA-N 0 0 324.446 2.979 10 0 DFAERN CC(C)(C)OC(=O)NC[C@H]1CCCN1c1cc(Cl)ncn1 ZINC000095087673 193420915 /nfs/dbraw/zinc/42/09/15/193420915.db2.gz PHBGXLZWPAYQDF-SNVBAGLBSA-N 0 0 312.801 2.624 10 0 DFAERN Cc1ccnc([S@@](=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1 ZINC000095090343 193422286 /nfs/dbraw/zinc/42/22/86/193422286.db2.gz YMYGLDLCSFNWRY-MCMMXHMISA-N 0 0 324.446 2.897 10 0 DFAERN COc1cncc(C(=O)[C@@H](C)NC(=O)OCc2ccccc2)c1 ZINC000095757779 193447197 /nfs/dbraw/zinc/44/71/97/193447197.db2.gz IZLRLTLZPKSCPX-GFCCVEGCSA-N 0 0 314.341 2.588 10 0 DFAERN CCOC(=O)[C@@]1(CC(F)(F)F)COC(c2ccccc2)=N1 ZINC000095930700 193450419 /nfs/dbraw/zinc/45/04/19/193450419.db2.gz DXPZJELCVSOLSH-CYBMUJFWSA-N 0 0 301.264 2.718 10 0 DFAERN Cc1ccccc1N1C[C@@H](C(=O)N2CCCC[C@@H]2C)CC1=O ZINC000008216882 181535611 /nfs/dbraw/zinc/53/56/11/181535611.db2.gz BNGNNBSFVUFUTP-GJZGRUSLSA-N 0 0 300.402 2.749 10 0 DFAERN CC(C)(O)c1nc2ccccc2n1CC(=O)N1CCCCCC1 ZINC000008785964 181586384 /nfs/dbraw/zinc/58/63/84/181586384.db2.gz ZUYHCBWXKPPKGN-UHFFFAOYSA-N 0 0 315.417 2.666 10 0 DFAERN CC(C)(C)C(=O)NC[C@@H]1CN(c2cccc(Cl)c2)C(=O)O1 ZINC000009072506 181600930 /nfs/dbraw/zinc/60/09/30/181600930.db2.gz FPYOSPXKQYADQF-GFCCVEGCSA-N 0 0 310.781 2.828 10 0 DFAERN Cc1ccc(C(=O)Nc2nc3c(s2)CCC[C@@H]3C(N)=O)cc1 ZINC000009103254 181601361 /nfs/dbraw/zinc/60/13/61/181601361.db2.gz KHPFUUOMVMUHGB-NSHDSACASA-N 0 0 315.398 2.609 10 0 DFAERN Cc1ccc(C)c(N2C[C@@H](C(=O)Nc3cccc(C)n3)CC2=O)c1 ZINC000010342482 181667518 /nfs/dbraw/zinc/66/75/18/181667518.db2.gz PHMRGTFCBITHQG-HNNXBMFYSA-N 0 0 323.396 2.998 10 0 DFAERN CC[C@H](C)Oc1ccc(C(=O)NC(=S)NCCCOC)cc1 ZINC000010294794 181664229 /nfs/dbraw/zinc/66/42/29/181664229.db2.gz NVXQZSUKORSOER-LBPRGKRZSA-N 0 0 324.446 2.505 10 0 DFAERN Nc1c(Br)cc(Br)cc1-c1nc[nH]n1 ZINC000062825300 399174163 /nfs/dbraw/zinc/17/41/63/399174163.db2.gz QEDPKXMSDYDKML-UHFFFAOYSA-N 0 0 317.972 2.579 10 0 DFAERN CCN1C(=O)C(Nc2ccc(OC)cc2)=C(c2ccccc2)C1=O ZINC000013671639 181876098 /nfs/dbraw/zinc/87/60/98/181876098.db2.gz XAQNYALTFTXDFC-UHFFFAOYSA-N 0 0 322.364 2.907 10 0 DFAERN Brc1ccc(-c2c[nH]nn2)cc1Br ZINC000013671895 181876249 /nfs/dbraw/zinc/87/62/49/181876249.db2.gz QWOZQCRUQWZVGU-UHFFFAOYSA-N 0 0 302.957 2.997 10 0 DFAERN Cc1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2cccnc2)n1 ZINC000013812850 181900332 /nfs/dbraw/zinc/90/03/32/181900332.db2.gz GARJEJNVEZULKF-UHFFFAOYSA-N 0 0 313.382 2.646 10 0 DFAERN Cc1ccc(N[C@@H]2CC(=O)N(c3ccc(O)cc3C)C2=O)cc1 ZINC000016901720 182063153 /nfs/dbraw/zinc/06/31/53/182063153.db2.gz KFJULPODXDRZBT-OAHLLOKOSA-N 0 0 310.353 2.753 10 0 DFAERN O=C(NCCCc1ccccc1)c1cnn(-c2ccccc2)n1 ZINC000017298381 182081841 /nfs/dbraw/zinc/08/18/41/182081841.db2.gz HTNSDWAXKVDTAS-UHFFFAOYSA-N 0 0 306.369 2.630 10 0 DFAERN O=C([O-])c1ccccc1C[NH2+]C12C[C@H]3C[C@H](CC(O)(C3)C1)C2 ZINC000017995543 182088998 /nfs/dbraw/zinc/08/89/98/182088998.db2.gz CRBDBXZWCBKWPL-NLKGSNSHSA-N 0 0 301.386 2.558 10 0 DFAERN C[C@@H](Sc1nccn1C)C(=O)Nc1ccc(Cl)cc1N ZINC000019232125 182110137 /nfs/dbraw/zinc/11/01/37/182110137.db2.gz RSJAIEKAIDSUDZ-MRVPVSSYSA-N 0 0 310.810 2.775 10 0 DFAERN O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccccc1Br ZINC000019475241 182124745 /nfs/dbraw/zinc/12/47/45/182124745.db2.gz FWVWWJXTODTTCG-NXEZZACHSA-N 0 0 306.159 2.905 10 0 DFAERN O=S(=O)(Nc1ccc(F)c(Cl)c1)c1cccc(O)c1 ZINC000019733685 182139562 /nfs/dbraw/zinc/13/95/62/182139562.db2.gz XNBNWKXKFZWGOM-UHFFFAOYSA-N 0 0 301.726 2.986 10 0 DFAERN CCCOc1cccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)c1 ZINC000019815244 182153269 /nfs/dbraw/zinc/15/32/69/182153269.db2.gz FATFOJOFMFVSIG-UHFFFAOYSA-N 0 0 324.336 2.611 10 0 DFAERN C[C@@H](CC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccccc1 ZINC000019815462 182153284 /nfs/dbraw/zinc/15/32/84/182153284.db2.gz QKVSSWFEJTZZKD-NSHDSACASA-N 0 0 308.337 2.703 10 0 DFAERN O=C(CCCc1ccccc1)Nc1ccc2c(c1)C(=O)NC2=O ZINC000019815252 182153625 /nfs/dbraw/zinc/15/36/25/182153625.db2.gz PJTLWVKEYCAPAO-UHFFFAOYSA-N 0 0 308.337 2.532 10 0 DFAERN NC(=S)c1ccc(OCC(=O)Nc2ccccc2Cl)cc1 ZINC000020014052 182178533 /nfs/dbraw/zinc/17/85/33/182178533.db2.gz XAEBSGOGNJNAEO-UHFFFAOYSA-N 0 0 320.801 2.992 10 0 DFAERN Cc1cc(Br)cc(C)c1O[C@H](C)C(=O)N(C)C ZINC000020117204 182188633 /nfs/dbraw/zinc/18/86/33/182188633.db2.gz KSDLAGHCZGXJFK-SNVBAGLBSA-N 0 0 300.196 2.921 10 0 DFAERN O=C(CNC(=O)c1ccccc1)Nc1cc(Cl)ccc1F ZINC000020278708 182202549 /nfs/dbraw/zinc/20/25/49/182202549.db2.gz UZSKRMGXXSZTTB-UHFFFAOYSA-N 0 0 306.724 2.848 10 0 DFAERN CCOC(=O)c1nn(-c2ccc(OCC)cc2)cc1C(C)=O ZINC000020272305 182202627 /nfs/dbraw/zinc/20/26/27/182202627.db2.gz WRAMGSXAXQFRFB-UHFFFAOYSA-N 0 0 302.330 2.650 10 0 DFAERN Cc1ccc(C(=O)NC2=N[C@@H]3CC(C)(C)CC(=O)[C@H]3S2)cc1 ZINC000020366705 182211555 /nfs/dbraw/zinc/21/15/55/182211555.db2.gz JFMKNEYPCNHZCB-OCCSQVGLSA-N 0 0 316.426 2.954 10 0 DFAERN C[C@@H](OC[C@@H]1CCCCO1)C(=O)Nc1cc(Cl)ccc1N ZINC000020562059 182232285 /nfs/dbraw/zinc/23/22/85/182232285.db2.gz KDHJSSZXYRRPLL-PWSUYJOCSA-N 0 0 312.797 2.835 10 0 DFAERN COc1cc(NCC(=O)NC(C)(C)C)c(OC)cc1Cl ZINC000020566484 182233207 /nfs/dbraw/zinc/23/32/07/182233207.db2.gz YVQYAKJETSEFJO-UHFFFAOYSA-N 0 0 300.786 2.684 10 0 DFAERN COc1ccc(COc2ccc(C(N)=S)cc2)cc1OC ZINC000020565921 182233399 /nfs/dbraw/zinc/23/33/99/182233399.db2.gz TVIVAQBCERPAFU-UHFFFAOYSA-N 0 0 303.383 2.917 10 0 DFAERN C[C@H](Nc1c(Cl)cc(Cl)cc1Cl)C(=O)NC(N)=O ZINC000020505314 182225772 /nfs/dbraw/zinc/22/57/72/182225772.db2.gz XBCRSVSRXSRWGF-BYPYZUCNSA-N 0 0 310.568 2.642 10 0 DFAERN NNC(=S)Nc1c(Cl)cc(Br)cc1Cl ZINC000020505992 182225850 /nfs/dbraw/zinc/22/58/50/182225850.db2.gz BEDIAHHELXNDTA-UHFFFAOYSA-N 0 0 315.023 2.916 10 0 DFAERN CC(=O)CC(=O)N1CCC(c2nc3ccccc3s2)CC1 ZINC000020549215 182230274 /nfs/dbraw/zinc/23/02/74/182230274.db2.gz QRYVYKBQJWSMRZ-UHFFFAOYSA-N 0 0 302.399 2.981 10 0 DFAERN C[C@@H](OC[C@@H]1CCCCO1)C(=O)Nc1ccc(Cl)cc1N ZINC000020553646 182230600 /nfs/dbraw/zinc/23/06/00/182230600.db2.gz YFJMYFOGGBKPNQ-PWSUYJOCSA-N 0 0 312.797 2.835 10 0 DFAERN COc1ccc(-c2cc(-n3cccn3)ncn2)c2cccnc12 ZINC000020865707 182250746 /nfs/dbraw/zinc/25/07/46/182250746.db2.gz DCVCTSNDFJBACK-UHFFFAOYSA-N 0 0 303.325 2.886 10 0 DFAERN COc1ccc(C)cc1NC(=O)c1cnc(N2CCCC2)nc1 ZINC000021034816 182262497 /nfs/dbraw/zinc/26/24/97/182262497.db2.gz CWSWFGDWTDNHFR-UHFFFAOYSA-N 0 0 312.373 2.646 10 0 DFAERN C[C@H](N[C@@H]1CCS(=O)(=O)C1)c1cc(Cl)ccc1Cl ZINC000021812803 182292433 /nfs/dbraw/zinc/29/24/33/182292433.db2.gz HTBRJGWTBGAOMU-WCBMZHEXSA-N 0 0 308.230 2.831 10 0 DFAERN C[C@@H](N[C@@H]1CCS(=O)(=O)C1)c1cc(Cl)ccc1Cl ZINC000021812802 182292916 /nfs/dbraw/zinc/29/29/16/182292916.db2.gz HTBRJGWTBGAOMU-PSASIEDQSA-N 0 0 308.230 2.831 10 0 DFAERN CS(=O)(=O)c1ccc([C@@H](N)c2cc3ccccc3o2)cc1 ZINC000021950300 182299458 /nfs/dbraw/zinc/29/94/58/182299458.db2.gz FZOXMGXNPVQQSK-MRXNPFEDSA-N 0 0 301.367 2.884 10 0 DFAERN Cc1nc2cccnc2n1[C@H]1CCN(C(=O)c2ccc(F)cc2)C1 ZINC000065271254 399240140 /nfs/dbraw/zinc/24/01/40/399240140.db2.gz CHJSKLYXIVMTQU-HNNXBMFYSA-N 0 0 324.359 2.966 10 0 DFAERN Cc1ccccc1OCn1ccc(C(=O)NCc2ccco2)n1 ZINC000027972140 182500558 /nfs/dbraw/zinc/50/05/58/182500558.db2.gz WIMDAKAGJLTPNP-UHFFFAOYSA-N 0 0 311.341 2.751 10 0 DFAERN Cc1cc(C)n(CCNC(=O)c2ccc(C(F)(F)F)cc2)n1 ZINC000028229004 182513435 /nfs/dbraw/zinc/51/34/35/182513435.db2.gz IDTPEBWNPGEBBI-UHFFFAOYSA-N 0 0 311.307 2.949 10 0 DFAERN CCn1cc(Cl)c(C(=O)Nc2ccc(OC)cc2OC)n1 ZINC000032611565 182650840 /nfs/dbraw/zinc/65/08/40/182650840.db2.gz AWTJZPUGLHHHHM-UHFFFAOYSA-N 0 0 309.753 2.826 10 0 DFAERN CCN(CC(C)C)S(=O)(=O)c1cc(N)c(C)c(Cl)c1 ZINC000037111063 182867590 /nfs/dbraw/zinc/86/75/90/182867590.db2.gz NNBUJXNPVRDQDS-UHFFFAOYSA-N 0 0 304.843 2.897 10 0 DFAERN CC(C)C[NH2+][C@H](C(=O)[O-])c1ccc(Br)cc1F ZINC000037965613 182944158 /nfs/dbraw/zinc/94/41/58/182944158.db2.gz ZRHWJVVJSDYRQK-NSHDSACASA-N 0 0 304.159 2.960 10 0 DFAERN CC[C@@H](C)[C@H](NC(=O)c1cc(Cl)nc(Cl)c1)C(=O)OC ZINC000037975886 182948155 /nfs/dbraw/zinc/94/81/55/182948155.db2.gz JLVOWTAAAGUCTB-HQJQHLMTSA-N 0 0 319.188 2.706 10 0 DFAERN COc1ccc(N)cc1CNC(=O)c1ccc(Cl)cc1F ZINC000038033362 182974087 /nfs/dbraw/zinc/97/40/87/182974087.db2.gz OPOBTMMDKDEMNU-UHFFFAOYSA-N 0 0 308.740 3.000 10 0 DFAERN COc1cccc(NC(=O)c2cnc3c(OC)cccc3c2O)c1 ZINC000039962865 183024996 /nfs/dbraw/zinc/02/49/96/183024996.db2.gz DWNDSOAMFKDTOK-UHFFFAOYSA-N 0 0 324.336 2.798 10 0 DFAERN COc1cccc2c(O)c(C(=O)Nc3ccc(F)cc3)cnc12 ZINC000039962864 183025112 /nfs/dbraw/zinc/02/51/12/183025112.db2.gz HYRHSJJRGINVKC-UHFFFAOYSA-N 0 0 312.300 2.928 10 0 DFAERN Cn1cc(C(=O)Nc2ccncc2)c(=O)c2cccc(Cl)c21 ZINC000039962931 183025461 /nfs/dbraw/zinc/02/54/61/183025461.db2.gz AWHBNBATUBOYGC-UHFFFAOYSA-N 0 0 313.744 2.839 10 0 DFAERN CCOC(=O)CCC(=O)N[C@@H](C)c1ccc(NC(=O)CC)cc1 ZINC000040089100 183032965 /nfs/dbraw/zinc/03/29/65/183032965.db2.gz BRYVDMPDULWKAP-LBPRGKRZSA-N 0 0 320.389 2.556 10 0 DFAERN CCCNc1ncnc(Nc2ccccc2C(=O)OCC)c1N ZINC000040707960 183121378 /nfs/dbraw/zinc/12/13/78/183121378.db2.gz ZMGJIODKSFKISL-UHFFFAOYSA-N 0 0 315.377 2.801 10 0 DFAERN Cc1ccnc(Nc2ncnc(Nc3cc(C)ccn3)c2N)c1 ZINC000040701201 183119981 /nfs/dbraw/zinc/11/99/81/183119981.db2.gz SIKQZNYLAGWRJX-UHFFFAOYSA-N 0 0 307.361 2.953 10 0 DFAERN Nc1c(Nc2ccccn2)ncnc1Nc1ccc(Cl)cn1 ZINC000040778904 183132497 /nfs/dbraw/zinc/13/24/97/183132497.db2.gz XGQNHADMWXYDIP-UHFFFAOYSA-N 0 0 313.752 2.989 10 0 DFAERN Nc1c(Nc2nccs2)ncnc1-n1cnc2ccccc21 ZINC000040781004 183133151 /nfs/dbraw/zinc/13/31/51/183133151.db2.gz MUEQCINHUYXYMM-UHFFFAOYSA-N 0 0 309.358 2.598 10 0 DFAERN Cc1cc(C)n(-c2ncnc(Nc3cc(F)ccc3F)c2N)n1 ZINC000040800213 183135176 /nfs/dbraw/zinc/13/51/76/183135176.db2.gz BCXBPKYGLCNVSL-UHFFFAOYSA-N 0 0 316.315 2.883 10 0 DFAERN COc1ccccc1Nc1ncnc(Nc2cccnc2)c1N ZINC000040759679 183130217 /nfs/dbraw/zinc/13/02/17/183130217.db2.gz DYMCHFYYWZTEDD-UHFFFAOYSA-N 0 0 308.345 2.950 10 0 DFAERN CCCc1c(N)c(=O)n(-c2ccccc2Br)n1CC ZINC000041067317 183161757 /nfs/dbraw/zinc/16/17/57/183161757.db2.gz HTPAELQKBSSKFO-UHFFFAOYSA-N 0 0 324.222 2.956 10 0 DFAERN O=Cc1ccc(C(=O)NCCOc2ccc(F)c(F)c2)cc1 ZINC000041532186 183199098 /nfs/dbraw/zinc/19/90/98/183199098.db2.gz XPJJURIOQNKFLI-UHFFFAOYSA-N 0 0 305.280 2.586 10 0 DFAERN CCN(CCc1ccncc1)CC(=O)c1ccc2c(c1)CCN2 ZINC000041619726 183210212 /nfs/dbraw/zinc/21/02/12/183210212.db2.gz TXJVEPZUGLPXLX-UHFFFAOYSA-N 0 0 309.413 2.797 10 0 DFAERN O=C(Nc1ccccc1I)c1ccno1 ZINC000042200247 183241890 /nfs/dbraw/zinc/24/18/90/183241890.db2.gz IOKNOXJUZAXZCB-UHFFFAOYSA-N 0 0 314.082 2.532 10 0 DFAERN COCCN(Cc1ccccc1Br)[C@@H](C)COC ZINC000042266279 183248122 /nfs/dbraw/zinc/24/81/22/183248122.db2.gz NXQKLXWQXWBCAO-LBPRGKRZSA-N 0 0 316.239 2.932 10 0 DFAERN CCN(CCC(N)=S)C(=O)c1cccc(Br)c1 ZINC000042451976 183272211 /nfs/dbraw/zinc/27/22/11/183272211.db2.gz GFBIWUAVYONUOK-UHFFFAOYSA-N 0 0 315.236 2.587 10 0 DFAERN COC[C@@H](C)N(C)[C@@H](C)C(=O)c1ccc(Br)cc1 ZINC000042518852 183279392 /nfs/dbraw/zinc/27/93/92/183279392.db2.gz CCYYNGSEDSIGLQ-MNOVXSKESA-N 0 0 314.223 2.987 10 0 DFAERN CCc1nc2ccccc2n1Cc1nc2ccccc2n1CCO ZINC000044787305 183438694 /nfs/dbraw/zinc/43/86/94/183438694.db2.gz IBAXJMFUIMEECJ-UHFFFAOYSA-N 0 0 320.396 2.989 10 0 DFAERN C[C@@H](N(C)S(=O)(=O)c1c(N)cccc1Cl)C(C)(C)C ZINC000045166349 183486693 /nfs/dbraw/zinc/48/66/93/183486693.db2.gz BKWCODNIGQOMOS-SECBINFHSA-N 0 0 304.843 2.977 10 0 DFAERN COCCNC(=O)CNc1c(Cl)cc(Cl)cc1Cl ZINC000049278133 183723086 /nfs/dbraw/zinc/72/30/86/183723086.db2.gz NAFJGAZGCQUDAF-UHFFFAOYSA-N 0 0 311.596 2.821 10 0 DFAERN CC1(NC(=O)c2cc(Br)cnc2N)CCCCC1 ZINC000050708592 183801418 /nfs/dbraw/zinc/80/14/18/183801418.db2.gz GCDUZJIJDJGOSJ-UHFFFAOYSA-N 0 0 312.211 2.879 10 0 DFAERN C[C@H]1CCC[C@@](CO)(Nc2ncc(Br)cc2N)C1 ZINC000053115324 183889206 /nfs/dbraw/zinc/88/92/06/183889206.db2.gz VDCFMVWRUVTIKA-TVQRCGJNSA-N 0 0 314.227 2.779 10 0 DFAERN COCCN[C@@](C)(C(=O)OC)c1ccc(Cl)cc1Cl ZINC000053258294 183895825 /nfs/dbraw/zinc/89/58/25/183895825.db2.gz PMOXBXSMEJCKRK-CYBMUJFWSA-N 0 0 306.189 2.618 10 0 DFAERN COCc1cc(=O)[nH]c(N2c3ccc(F)cc3CC[C@@H]2C)n1 ZINC000057343231 184034241 /nfs/dbraw/zinc/03/42/41/184034241.db2.gz NNDMSPAWOVVDDV-JTQLQIEISA-N 0 0 303.337 2.528 10 0 DFAERN O=c1cc(C(F)(F)F)nc(NCCc2c[nH]c3ccccc23)[nH]1 ZINC000057342860 184034258 /nfs/dbraw/zinc/03/42/58/184034258.db2.gz ZFDSMZKIHIPISH-UHFFFAOYSA-N 0 0 322.290 2.925 10 0 DFAERN O=c1[nH]nc2cc(-c3ccccc3)nc(Nc3ccc(F)cc3)n21 ZINC000057343970 184034534 /nfs/dbraw/zinc/03/45/34/184034534.db2.gz MLWODVPTSQQBTL-UHFFFAOYSA-N 0 0 321.315 2.967 10 0 DFAERN CCOC(=O)c1ccc(Cn2c(CO)nc3ccccc32)cc1 ZINC000058004163 184066215 /nfs/dbraw/zinc/06/62/15/184066215.db2.gz CZODTETTYFSAQP-UHFFFAOYSA-N 0 0 310.353 2.754 10 0 DFAERN CNC(C)(C)c1nc(Cc2ccccc2Br)no1 ZINC000061151509 184163545 /nfs/dbraw/zinc/16/35/45/184163545.db2.gz FKDWCWSCKAEKRJ-UHFFFAOYSA-N 0 0 310.195 2.877 10 0 DFAERN O=C1[C@@H]2C[C@@H]2C(=O)N1c1cc(Br)ccc1Cl ZINC000061693132 184183415 /nfs/dbraw/zinc/18/34/15/184183415.db2.gz VVOKEOSBXSGFGV-KNVOCYPGSA-N 0 0 300.539 2.612 10 0 DFAERN Cn1nc(-c2cn[nH]c2)c(-c2ccc(Br)cc2)c1N ZINC000062777743 184253212 /nfs/dbraw/zinc/25/32/12/184253212.db2.gz ITCNEMRZGHIDGM-UHFFFAOYSA-N 0 0 318.178 2.822 10 0 DFAERN Cn1nc(-c2cn[nH]c2)c(-c2cccc(Br)c2)c1N ZINC000062777787 184253225 /nfs/dbraw/zinc/25/32/25/184253225.db2.gz RSEQCBPPTTWTJY-UHFFFAOYSA-N 0 0 318.178 2.822 10 0 DFAERN C[C@@H]1CC(=O)N(C(=O)c2ccc(Br)cc2F)C1 ZINC000062817953 184254186 /nfs/dbraw/zinc/25/41/86/184254186.db2.gz ASOIHRZTBIVSQN-SSDOTTSWSA-N 0 0 300.127 2.597 10 0 DFAERN CCN1C(=S)N=NC1COc1cccc(Br)c1 ZINC000064871795 184305208 /nfs/dbraw/zinc/30/52/08/184305208.db2.gz ZSAMWAUZVOCHSZ-UHFFFAOYSA-N 0 0 314.208 2.928 10 0 DFAERN Cn1c2ncccc2nc1[C@H]1CCN(C(=O)c2ccc(F)cc2)C1 ZINC000065284719 184321207 /nfs/dbraw/zinc/32/12/07/184321207.db2.gz YQUCYBJEDKBVDS-ZDUSSCGKSA-N 0 0 324.359 2.737 10 0 DFAERN Cc1sc2c(ncn(C3CC3)c2=O)c1C(=O)N1CCCCC1 ZINC000065297584 184323799 /nfs/dbraw/zinc/32/37/99/184323799.db2.gz ITRZPTALVMCPRS-UHFFFAOYSA-N 0 0 317.414 2.727 10 0 DFAERN CCNC(=O)c1ccc(NC(=O)CCc2ccccc2N)cc1 ZINC000066153812 184393714 /nfs/dbraw/zinc/39/37/14/184393714.db2.gz HYQKORSTQQYICN-UHFFFAOYSA-N 0 0 311.385 2.590 10 0 DFAERN CNc1ccccc1[C@@H]1CN(S(C)(=O)=O)c2ccccc2N1 ZINC000616584419 399487048 /nfs/dbraw/zinc/48/70/48/399487048.db2.gz QQJDWIIYSOYEKA-HNNXBMFYSA-N 0 0 317.414 2.661 10 0 DFAERN CCOC(=O)N1CCOC[C@H](c2cccc3cnccc32)C1 ZINC000616594003 399487996 /nfs/dbraw/zinc/48/79/96/399487996.db2.gz MKRXBJFVUHQSTL-CQSZACIVSA-N 0 0 300.358 2.807 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCC[C@H](c2ncco2)C1 ZINC000616603812 399488265 /nfs/dbraw/zinc/48/82/65/399488265.db2.gz WWCQOQOAPNUPBL-ZDUSSCGKSA-N 0 0 306.387 2.633 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@H]1c1cnnc2ccccc21 ZINC000616600833 399488266 /nfs/dbraw/zinc/48/82/66/399488266.db2.gz JFJACPIZHGBJJV-HNNXBMFYSA-N 0 0 315.373 2.938 10 0 DFAERN CC(=O)Nc1ccc([C@H]2COCCN2C(=O)OC(C)(C)C)cc1 ZINC000616600908 399488373 /nfs/dbraw/zinc/48/83/73/399488373.db2.gz JXMFWQQKSCVDAF-OAHLLOKOSA-N 0 0 320.389 2.953 10 0 DFAERN CS(=O)(=O)N1CCCC[C@H](c2cncc3ccccc32)C1 ZINC000616600808 399488623 /nfs/dbraw/zinc/48/86/23/399488623.db2.gz DPRKHGUPZLDTRP-AWEZNQCLSA-N 0 0 304.415 2.764 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCC[C@H](c2ccon2)CC1 ZINC000616628702 399491685 /nfs/dbraw/zinc/49/16/85/399491685.db2.gz CJDKEBKQBZPYRB-ZDUSSCGKSA-N 0 0 306.387 2.633 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCC[C@@H](c2ccon2)C1 ZINC000616628327 399491989 /nfs/dbraw/zinc/49/19/89/399491989.db2.gz FJTDHXKYAPSIQP-CYBMUJFWSA-N 0 0 306.387 2.633 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCCC[C@@H]1c1cccnn1 ZINC000616623889 399491050 /nfs/dbraw/zinc/49/10/50/399491050.db2.gz LERCNVOQPKKCKG-OAHLLOKOSA-N 0 0 320.437 2.918 10 0 DFAERN CC(=O)Nc1cccc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2)c1 ZINC000616632446 399492817 /nfs/dbraw/zinc/49/28/17/399492817.db2.gz ORXAFEVVRDGOHR-HNNXBMFYSA-N 0 0 319.405 2.526 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@H]1c1cnco1 ZINC000616633843 399492991 /nfs/dbraw/zinc/49/29/91/399492991.db2.gz SJVFEUFLVXJCCM-AWEZNQCLSA-N 0 0 306.387 2.981 10 0 DFAERN CCOC(=O)c1ccccc1[C@H]1COCCCN1C(=O)OCC ZINC000616645777 399494292 /nfs/dbraw/zinc/49/42/92/399494292.db2.gz CEIMZYBDVHUUJM-OAHLLOKOSA-N 0 0 321.373 2.783 10 0 DFAERN CCOC(=O)N1CCOCC[C@H]1c1ccc(NC(C)=O)cc1 ZINC000616656986 399494926 /nfs/dbraw/zinc/49/49/26/399494926.db2.gz LDLVGPYEJZMCII-HNNXBMFYSA-N 0 0 306.362 2.565 10 0 DFAERN CCOC(=O)N1CCCO[C@H](c2cc3ccccc3nn2)C1 ZINC000616653047 399495008 /nfs/dbraw/zinc/49/50/08/399495008.db2.gz XFSFDKLACJGYFK-HNNXBMFYSA-N 0 0 301.346 2.550 10 0 DFAERN CCOC(=O)N1CCCO[C@@H](c2cnnc3ccccc32)C1 ZINC000616652521 399495262 /nfs/dbraw/zinc/49/52/62/399495262.db2.gz PCTUMUSIPPEMCX-OAHLLOKOSA-N 0 0 301.346 2.550 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@H](c2ccc(CO)cc2)CC1 ZINC000616663399 399495769 /nfs/dbraw/zinc/49/57/69/399495769.db2.gz GXIUFQDFNLDGCP-HNNXBMFYSA-N 0 0 307.390 2.877 10 0 DFAERN CC(=O)N1c2ccccc2CC[C@@H]1CNC(=O)OC(C)(C)C ZINC000616667436 399496255 /nfs/dbraw/zinc/49/62/55/399496255.db2.gz AFOVLPYWDOYADR-CQSZACIVSA-N 0 0 304.390 2.879 10 0 DFAERN CCOC(=O)N1CCO[C@@H](c2ccc3nnccc3c2)CC1 ZINC000616666188 399496276 /nfs/dbraw/zinc/49/62/76/399496276.db2.gz KNGSIPPJRCPNMZ-OAHLLOKOSA-N 0 0 301.346 2.550 10 0 DFAERN CC(=O)N1C[C@@H](N(C)C(=O)OC(C)(C)C)Cc2ccccc21 ZINC000616671233 399496500 /nfs/dbraw/zinc/49/65/00/399496500.db2.gz ISCDEJAJTAUTIT-AWEZNQCLSA-N 0 0 304.390 2.831 10 0 DFAERN CCN1C[C@@H](S(=O)(=O)c2ccccc2)Cc2ccccc21 ZINC000616673119 399496815 /nfs/dbraw/zinc/49/68/15/399496815.db2.gz NFFCGFTXASSKMI-INIZCTEOSA-N 0 0 301.411 2.912 10 0 DFAERN CC(=O)[C@H]1Cc2ccccc2N(CCNC(=O)OC(C)(C)C)C1 ZINC000616672512 399496864 /nfs/dbraw/zinc/49/68/64/399496864.db2.gz PSIQGEJZKIWRLR-HNNXBMFYSA-N 0 0 318.417 2.779 10 0 DFAERN OCCN1C[C@H](c2ccc3ccnnc3c2)Cc2ccccc21 ZINC000616674109 399497096 /nfs/dbraw/zinc/49/70/96/399497096.db2.gz XMVGILFVVQGFPA-QGZVFWFLSA-N 0 0 305.381 2.768 10 0 DFAERN CS(=O)(=O)N1CC[C@@H](c2ccc(N)cc2)c2ccccc21 ZINC000616676671 399497434 /nfs/dbraw/zinc/49/74/34/399497434.db2.gz OQYJKHICPHHVGF-AWEZNQCLSA-N 0 0 302.399 2.570 10 0 DFAERN O=S(=O)(c1ccccc1)N1C[C@@H](C(F)F)Nc2ccccc21 ZINC000616681003 399498168 /nfs/dbraw/zinc/49/81/68/399498168.db2.gz RAAAPWGENMLJMB-ZDUSSCGKSA-N 0 0 324.352 2.941 10 0 DFAERN OCCN1c2ccccc2NC[C@@H]1c1cccc2nnccc21 ZINC000616682605 399498191 /nfs/dbraw/zinc/49/81/91/399498191.db2.gz KTHBSHGRWMBBLP-GOSISDBHSA-N 0 0 306.369 2.595 10 0 DFAERN OCCN1c2ccccc2NC[C@H]1c1cccc2ccnnc21 ZINC000616682696 399498219 /nfs/dbraw/zinc/49/82/19/399498219.db2.gz AZBPPFLHCDNIRX-KRWDZBQOSA-N 0 0 306.369 2.595 10 0 DFAERN CC(=O)[C@@H]1c2ccccc2CCN1CCNC(=O)OC(C)(C)C ZINC000616680927 399498442 /nfs/dbraw/zinc/49/84/42/399498442.db2.gz RESSZTXYAFPQTO-MRXNPFEDSA-N 0 0 318.417 2.700 10 0 DFAERN CC(C)(C)OC(=O)N1CCc2ccccc2[C@H]1S(C)(=O)=O ZINC000616680725 399498520 /nfs/dbraw/zinc/49/85/20/399498520.db2.gz PCWLGVVJEFZKQQ-CYBMUJFWSA-N 0 0 311.403 2.523 10 0 DFAERN CC(=O)N1CCOC[C@H]1c1ccccc1NC(=O)OC(C)(C)C ZINC000616642580 399494536 /nfs/dbraw/zinc/49/45/36/399494536.db2.gz PWNXIWDFGGFCKJ-HNNXBMFYSA-N 0 0 320.389 2.953 10 0 DFAERN CC(C)(C)OC(=O)N1CCCOC[C@@H]1c1ccccc1CO ZINC000616644958 399494607 /nfs/dbraw/zinc/49/46/07/399494607.db2.gz GBLAHOWGHQYJOB-OAHLLOKOSA-N 0 0 307.390 2.877 10 0 DFAERN CCOC(=O)N1CCCO[C@H](c2ccccc2NC(C)=O)C1 ZINC000616652795 399494783 /nfs/dbraw/zinc/49/47/83/399494783.db2.gz WPHZRZHQGNIDNG-HNNXBMFYSA-N 0 0 306.362 2.565 10 0 DFAERN COC(=O)N1C[C@H](c2cccc(CCO)c2)Nc2ccccc21 ZINC000616685808 399499065 /nfs/dbraw/zinc/49/90/65/399499065.db2.gz UBROVLALKPKMRO-MRXNPFEDSA-N 0 0 312.369 2.961 10 0 DFAERN CNc1cccc([C@H]2Cc3ccccc3N(S(C)(=O)=O)C2)c1 ZINC000616689279 399499460 /nfs/dbraw/zinc/49/94/60/399499460.db2.gz DWIVNNBZOTZROI-HNNXBMFYSA-N 0 0 316.426 2.834 10 0 DFAERN COc1ccccc1[C@H]1CN(S(C)(=O)=O)c2ccccc2N1 ZINC000616690873 399499603 /nfs/dbraw/zinc/49/96/03/399499603.db2.gz JHZKKOHSYQSDBP-CQSZACIVSA-N 0 0 318.398 2.628 10 0 DFAERN Cc1ncc(CNC(=O)N2CCC[C@@H](c3nccs3)C2)s1 ZINC000114825912 194695855 /nfs/dbraw/zinc/69/58/55/194695855.db2.gz FMSVTHCPLQLRSE-LLVKDONJSA-N 0 0 322.459 2.997 10 0 DFAERN FC(F)(F)c1ccc2ncc(I)n2c1 ZINC000095836478 257136332 /nfs/dbraw/zinc/13/63/32/257136332.db2.gz YPZNIUMZMYZFLU-UHFFFAOYSA-N 0 0 312.032 2.958 10 0 DFAERN Cc1noc([C@@H]2C[C@H]3CCN(c4cccc(F)c4)C[C@H]3O2)n1 ZINC000503718131 257208160 /nfs/dbraw/zinc/20/81/60/257208160.db2.gz XAOHYHCQIJFQST-BYCMXARLSA-N 0 0 303.337 2.874 10 0 DFAERN Cc1nc(CN2CCO[C@@H]3C[C@@H](COCC4CC4)C[C@@H]32)cs1 ZINC000503718641 257208678 /nfs/dbraw/zinc/20/86/78/257208678.db2.gz IFHHSKOACWGIAO-BHYGNILZSA-N 0 0 322.474 2.858 10 0 DFAERN Cc1ccc(C(=O)Nc2ccc(N)nc2)c(Br)c1 ZINC000163823469 132124000 /nfs/dbraw/zinc/12/40/00/132124000.db2.gz VYOXPPCLZDHIKV-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN NC(=O)CN1C(=O)O[C@H](c2ccccc2)c2cc(Cl)ccc21 ZINC000003607533 134421572 /nfs/dbraw/zinc/42/15/72/134421572.db2.gz WJEHXPYVLUZSBV-OAHLLOKOSA-N 0 0 316.744 2.871 10 0 DFAERN CC(C)CN1C(=O)COc2cc(NC(=O)c3ccco3)ccc21 ZINC000012121390 134502126 /nfs/dbraw/zinc/50/21/26/134502126.db2.gz SNFCAMBQECWGKY-UHFFFAOYSA-N 0 0 314.341 2.913 10 0 DFAERN Cc1oncc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000014265599 134520206 /nfs/dbraw/zinc/52/02/06/134520206.db2.gz AWCOGRZFCGFWQK-UHFFFAOYSA-N 0 0 305.765 2.599 10 0 DFAERN C[C@H]1C(=O)N(c2ccc3c(c2)CCC3)CCN1C(=O)C(C)(C)C ZINC000037521884 134702434 /nfs/dbraw/zinc/70/24/34/134702434.db2.gz YOXUUKXLPITBSI-ZDUSSCGKSA-N 0 0 314.429 2.785 10 0 DFAERN O=C(NC[C@@H]1[C@@H]2Cc3ccccc3[C@H]12)c1ncoc1[C@@H]1CCCO1 ZINC000152668517 145212735 /nfs/dbraw/zinc/21/27/35/145212735.db2.gz KMJPWKOSEDLIEF-FZKCQIBNSA-N 0 0 324.380 2.842 10 0 DFAERN C[C@H](c1cnn(C)c1)N(C)C(=O)c1noc2c1CCCCC2 ZINC000157411583 145218131 /nfs/dbraw/zinc/21/81/31/145218131.db2.gz OKYWTKOEOKAKAM-LLVKDONJSA-N 0 0 302.378 2.510 10 0 DFAERN O=C(Nc1ccc(Br)cn1)c1cnn2ccccc12 ZINC000225449661 146004426 /nfs/dbraw/zinc/00/44/26/146004426.db2.gz WEIISFWRCASLEP-UHFFFAOYSA-N 0 0 317.146 2.744 10 0 DFAERN Cc1ccccc1CNC(=O)CN1CCCc2c(N)cccc21 ZINC000261731187 146268064 /nfs/dbraw/zinc/26/80/64/146268064.db2.gz HFBLPIKMUZLEET-UHFFFAOYSA-N 0 0 309.413 2.646 10 0 DFAERN Cc1ccc(N)cc1NC(=O)CN1c2ccccc2CCCC1=O ZINC000261862171 146291060 /nfs/dbraw/zinc/29/10/60/146291060.db2.gz KLDOUEOUINOFMP-UHFFFAOYSA-N 0 0 323.396 2.885 10 0 DFAERN O=C(c1noc2c1CCCCC2)N1CCC[C@H](n2cccn2)C1 ZINC000133243562 196324583 /nfs/dbraw/zinc/32/45/83/196324583.db2.gz URVKXMRVVWFSRJ-ZDUSSCGKSA-N 0 0 314.389 2.617 10 0 DFAERN CCN(CC)C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2 ZINC000072341805 262514136 /nfs/dbraw/zinc/51/41/36/262514136.db2.gz NOBJGCXCTFFTSZ-UHFFFAOYSA-N 0 0 316.401 2.948 10 0 DFAERN COC(=O)/C(=C/N(C)C)c1ncc(C(F)(F)F)cc1Cl ZINC000001402583 425580257 /nfs/dbraw/zinc/58/02/57/425580257.db2.gz YSMBEXWJMBSTDB-SOFGYWHQSA-N 0 0 308.687 2.829 10 0 DFAERN O=Cc1c(F)c(I)nc2ccccc12 ZINC000002506572 425594930 /nfs/dbraw/zinc/59/49/30/425594930.db2.gz MVGALWRZKWOXFY-UHFFFAOYSA-N 0 0 301.058 2.791 10 0 DFAERN O=C1C(=Cc2ccc(OC(F)F)cc2)NC(=S)N1C1CC1 ZINC000002788936 425604180 /nfs/dbraw/zinc/60/41/80/425604180.db2.gz WOLOAAPBMACKJC-YRNVUSSQSA-N 0 0 310.325 2.919 10 0 DFAERN O=C(Oc1cccc(OC(=O)c2cccnc2)c1)c1cccnc1 ZINC000000241594 425547872 /nfs/dbraw/zinc/54/78/72/425547872.db2.gz WSQOJRUHPZVCCI-UHFFFAOYSA-N 0 0 320.304 2.915 10 0 DFAERN CCOC(=O)c1cnn(-c2cc(C)c3cc(F)ccc3n2)c1N ZINC000006870182 425631444 /nfs/dbraw/zinc/63/14/44/425631444.db2.gz WCXHTVAVQHZJLQ-UHFFFAOYSA-N 0 0 314.320 2.627 10 0 DFAERN Nc1ccc2nc(C(F)(F)F)n(-c3ccccc3O)c(=O)c2c1 ZINC000011848881 425714430 /nfs/dbraw/zinc/71/44/30/425714430.db2.gz FGILXPFSDASJNP-UHFFFAOYSA-N 0 0 321.258 2.692 10 0 DFAERN COc1ccc(NC(=O)CNc2ccc(OC)cc2OC)cc1 ZINC000015124058 425780008 /nfs/dbraw/zinc/78/00/08/425780008.db2.gz UIYRXBKMXYSTPG-UHFFFAOYSA-N 0 0 316.357 2.763 10 0 DFAERN COc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1 ZINC000013582569 425757531 /nfs/dbraw/zinc/75/75/31/425757531.db2.gz GBNWWXHUOVAUHT-UHFFFAOYSA-N 0 0 318.340 2.939 10 0 in-vivo DFAERN COc1c(O)c(C)c2sc(N)nc2c1Cc1cccnc1 ZINC000026828762 425814190 /nfs/dbraw/zinc/81/41/90/425814190.db2.gz CBUHUWFADZZHNU-UHFFFAOYSA-N 0 0 301.371 2.887 10 0 DFAERN CC(C)Cn1cc(NC(=O)N2C[C@]3(CCCO3)[C@H]2C(C)C)cn1 ZINC000333044543 268370691 /nfs/dbraw/zinc/37/06/91/268370691.db2.gz BBKBHPNDQCYIIB-NVXWUHKLSA-N 0 0 320.437 2.960 10 0 DFAERN CC(C)n1cc2cc(NC(=O)N3CC(O)(C4CC4)C3)ccc2n1 ZINC000333140229 268377401 /nfs/dbraw/zinc/37/74/01/268377401.db2.gz KEOHMEKWANXREM-UHFFFAOYSA-N 0 0 314.389 2.606 10 0 DFAERN O=C(N[C@@H]1[C@@H]2CCc3ccccc3[C@@H]21)c1ncoc1[C@H]1CCCO1 ZINC000333178176 268380223 /nfs/dbraw/zinc/38/02/23/268380223.db2.gz RQBDIOCBCKNKHY-LVQVYYBASA-N 0 0 324.380 2.984 10 0 DFAERN COc1cnc(NC(=O)N2C[C@]3(CCCO3)[C@H]2C(C)C)s1 ZINC000333222980 268383740 /nfs/dbraw/zinc/38/37/40/268383740.db2.gz WLHIZIOQCLSSTI-BXUZGUMPSA-N 0 0 311.407 2.573 10 0 DFAERN Cc1nc2c(nccc2C(=O)N2CC[C@H](OCCC(C)C)C2)[nH]1 ZINC000333252070 268386105 /nfs/dbraw/zinc/38/61/05/268386105.db2.gz KMWCTZNJOSIFLP-ZDUSSCGKSA-N 0 0 316.405 2.544 10 0 DFAERN CC(C)n1c([C@@H]2CCCCO2)nnc1N1CCOC2(CCC2)C1 ZINC000333260286 268387116 /nfs/dbraw/zinc/38/71/16/268387116.db2.gz UKAPFZGAGUBCHS-AWEZNQCLSA-N 0 0 320.437 2.860 10 0 DFAERN CC[C@H]1CO[C@@H](C)CN1C(=O)NC1CCC2(CCOCC2)CC1 ZINC000333272203 268388168 /nfs/dbraw/zinc/38/81/68/268388168.db2.gz HLHNMTGAECXRCU-HOCLYGCPSA-N 0 0 324.465 2.935 10 0 DFAERN O=C(N[C@@H]1CCO[C@@H]1c1ccccc1)[C@H]1CCc2cccnc21 ZINC000333487009 268399766 /nfs/dbraw/zinc/39/97/66/268399766.db2.gz QHIAXQLXHWZETA-LZLYRXPVSA-N 0 0 308.381 2.758 10 0 DFAERN NN1CC[C@H](C(=O)OCC2c3ccccc3-c3ccccc32)C1 ZINC000071186606 425982806 /nfs/dbraw/zinc/98/28/06/425982806.db2.gz ACPOJNLODHRUAC-ZDUSSCGKSA-N 0 0 308.381 2.538 10 0 DFAERN CCOC1(CNC(=O)N2C[C@]3(CCCO3)[C@H]2C(C)C)CCCC1 ZINC000334102191 268428132 /nfs/dbraw/zinc/42/81/32/268428132.db2.gz WUEGJFVGWMKTRD-CRAIPNDOSA-N 0 0 324.465 2.935 10 0 DFAERN COC1([C@H](C)NC(=O)N2C[C@@]3(CCCO3)[C@@H]2C(C)C)CCC1 ZINC000334134127 268431232 /nfs/dbraw/zinc/43/12/32/268431232.db2.gz WZHQEVPCLKSUMB-ZQIUZPCESA-N 0 0 310.438 2.543 10 0 DFAERN CC(C)(C)OC(=O)N[C@@H]1CCN(CC(=O)c2cccs2)C1 ZINC000070459796 425972151 /nfs/dbraw/zinc/97/21/51/425972151.db2.gz HWQYFRSBKJWBKH-LLVKDONJSA-N 0 0 310.419 2.530 10 0 DFAERN COc1ccc(Cl)cc1NC(=O)NCc1cnc(C)cn1 ZINC000165532569 426123505 /nfs/dbraw/zinc/12/35/05/426123505.db2.gz JZIGWJBUOGQPEB-UHFFFAOYSA-N 0 0 306.753 2.769 10 0 DFAERN COc1cc(I)cc(OC)c1C(C)=O ZINC000145735849 426258521 /nfs/dbraw/zinc/25/85/21/426258521.db2.gz LFKCEYADUARWDH-UHFFFAOYSA-N 0 0 306.099 2.511 10 0 DFAERN Cc1ccc(N2CCC(NC(=O)N[C@H]3C=CCCC3)CC2)nc1 ZINC000151968847 426321143 /nfs/dbraw/zinc/32/11/43/426321143.db2.gz UFCKPMHXQIEXKX-HNNXBMFYSA-N 0 0 314.433 2.767 10 0 DFAERN c1cnn([C@H]2CCCN(Cc3nc(C4CCCC4)no3)C2)c1 ZINC000152183278 426330950 /nfs/dbraw/zinc/33/09/50/426330950.db2.gz DOCGLUNYXKEOAK-AWEZNQCLSA-N 0 0 301.394 2.761 10 0 DFAERN O=[S@](CCOc1ccccc1)c1nc2ncccc2s1 ZINC000089229660 426283948 /nfs/dbraw/zinc/28/39/48/426283948.db2.gz BOLZLKMYIFLZPW-FQEVSTJZSA-N 0 0 304.396 2.878 10 0 DFAERN C[C@H]1CC(=O)CC[C@@H]1C(=O)Nc1ccc2nc(N(C)C)oc2c1 ZINC000153747299 426402877 /nfs/dbraw/zinc/40/28/77/426402877.db2.gz PEEUSVCBKULWRZ-GWCFXTLKSA-N 0 0 315.373 2.838 10 0 DFAERN CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cnccn1 ZINC000095075552 426362760 /nfs/dbraw/zinc/36/27/60/426362760.db2.gz DHPPUHJLFAWXDS-UHFFFAOYSA-N 0 0 306.410 2.560 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(OCC(=O)c2ccco2)CC1 ZINC000095083588 426363209 /nfs/dbraw/zinc/36/32/09/426363209.db2.gz HIVGVGQLPDIAQF-UHFFFAOYSA-N 0 0 309.362 2.878 10 0 DFAERN O=C(OCc1ccccc1)N1CCC(NC(F)(F)F)CC1 ZINC000095077034 426363306 /nfs/dbraw/zinc/36/33/06/426363306.db2.gz HUVAEVSQKQWEPN-UHFFFAOYSA-N 0 0 302.296 2.897 10 0 DFAERN CN(C[C@@H]1CCCCN1C(=O)OC(C)(C)C)c1cnccn1 ZINC000095075006 426363645 /nfs/dbraw/zinc/36/36/45/426363645.db2.gz NOPDBZGBSWIQJQ-ZDUSSCGKSA-N 0 0 306.410 2.702 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nccc(Cl)n2)C1 ZINC000095084539 426364378 /nfs/dbraw/zinc/36/43/78/426364378.db2.gz IXZHFYGAWONORV-SNVBAGLBSA-N 0 0 312.801 2.941 10 0 DFAERN Cc1cc(Cl)nc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1 ZINC000095089910 426365874 /nfs/dbraw/zinc/36/58/74/426365874.db2.gz DZNYVTHBZAORSA-JTQLQIEISA-N 0 0 313.785 2.827 10 0 DFAERN O=C(NCc1nc(-c2ccco2)no1)c1ccccc1Cl ZINC000096293848 426412414 /nfs/dbraw/zinc/41/24/14/426412414.db2.gz RWYIACMBYPNTEG-UHFFFAOYSA-N 0 0 303.705 2.913 10 0 DFAERN CC(C)[C@@H](NC(=O)Nc1cc(C2CC2)nn1C)c1nccn1C ZINC000097522729 426469413 /nfs/dbraw/zinc/46/94/13/426469413.db2.gz LDDHQJDWAUUWLG-CQSZACIVSA-N 0 0 316.409 2.550 10 0 DFAERN C/C=C\C=C/C(=O)N(CC)CC(=O)Nc1ccc(OC)cc1 ZINC000098004098 426475170 /nfs/dbraw/zinc/47/51/70/426475170.db2.gz RYOVPRWUJXZDEJ-MOIRPGTBSA-N 0 0 302.374 2.615 10 0 DFAERN COc1cc(OC)cc(-c2cc3[nH]c4c(c(=O)n3n2)CCC4)c1 ZINC000100255089 426481724 /nfs/dbraw/zinc/48/17/24/426481724.db2.gz AXWDNSVUZNNQSS-UHFFFAOYSA-N 0 0 311.341 2.608 10 0 DFAERN CNC(=O)C=C(c1ccccc1)c1cccc2[nH]nc(OC)c21 ZINC000204057597 426545257 /nfs/dbraw/zinc/54/52/57/426545257.db2.gz ZPJPUBYLEAEGHF-KAMYIIQDSA-N 0 0 307.353 2.749 10 0 DFAERN Cc1n[nH]c2cc(NC(=O)c3csc4c3ncnc4N)ccc12 ZINC000206519549 426546116 /nfs/dbraw/zinc/54/61/16/426546116.db2.gz DBRYGAGFUUQTCC-UHFFFAOYSA-N 0 0 324.369 2.711 10 0 DFAERN COCCCNC(=O)c1ccc(-c2cc(N)ccc2Cl)o1 ZINC000226350117 426620673 /nfs/dbraw/zinc/62/06/73/426620673.db2.gz SYZHQHDSTYJBPS-UHFFFAOYSA-N 0 0 308.765 2.949 10 0 DFAERN COCCOc1c(Br)cncc1Br ZINC000221495269 426579747 /nfs/dbraw/zinc/57/97/47/426579747.db2.gz NYTKKWHUUGQOIL-UHFFFAOYSA-N 0 0 310.973 2.632 10 0 DFAERN COc1ccc(C(=O)Nc2ccc3[nH]c(=NN)sc3c2)cc1 ZINC000226310913 426620277 /nfs/dbraw/zinc/62/02/77/426620277.db2.gz KYSHFLCKJQDGKW-UHFFFAOYSA-N 0 0 314.370 2.843 10 0 DFAERN O=C(N[C@H]1CCCc2c(O)cccc21)c1cn2c(n1)CCCC2 ZINC000333436372 271373494 /nfs/dbraw/zinc/37/34/94/271373494.db2.gz ITDJTRSPUYCMSE-AWEZNQCLSA-N 0 0 311.385 2.732 10 0 DFAERN O=C(Cc1ccc(-n2cnnc2)cc1)N1CCC[C@H]2CCCC[C@@H]21 ZINC000333541246 271378238 /nfs/dbraw/zinc/37/82/38/271378238.db2.gz HYKAZDJLCMNVRM-AEFFLSMTSA-N 0 0 324.428 2.991 10 0 DFAERN CC(C)n1c([C@@H]2CC[C@H](C)O2)nnc1N(C)C[C@@H]1CCCO1 ZINC000333737420 271388058 /nfs/dbraw/zinc/38/80/58/271388058.db2.gz VEBHUGOEIBAXHU-IHRRRGAJSA-N 0 0 308.426 2.714 10 0 DFAERN CCOC(=O)N(CCNC(=O)OC(C)(C)C)C1CCCC1 ZINC000253570009 427217750 /nfs/dbraw/zinc/21/77/50/427217750.db2.gz NAXUHWWUSMJCGV-UHFFFAOYSA-N 0 0 300.399 2.912 10 0 DFAERN Cc1ccc(C(=O)N2C[C@@H](CO)[C@H](c3ccccn3)C2)c(C)c1 ZINC000253412256 427206264 /nfs/dbraw/zinc/20/62/64/427206264.db2.gz QKBCUBNJPYDPEL-DOTOQJQBSA-N 0 0 310.397 2.547 10 0 DFAERN CCOC(=O)Cc1c(Br)cc(OC)cc1OC ZINC000260430872 427334814 /nfs/dbraw/zinc/33/48/14/427334814.db2.gz QQYYATOTYRHVSG-UHFFFAOYSA-N 0 0 303.152 2.572 10 0 DFAERN CCOc1cc(C#N)c(OCC)cc1I ZINC000575651322 430088999 /nfs/dbraw/zinc/08/89/99/430088999.db2.gz UVANYSPJWANXJE-UHFFFAOYSA-N 0 0 317.126 2.960 10 0 DFAERN COc1c(O)cc(C(F)F)cc1I ZINC000575670239 430091505 /nfs/dbraw/zinc/09/15/05/430091505.db2.gz YCPKZNVCBINJGX-UHFFFAOYSA-N 0 0 300.042 2.943 10 0 DFAERN COc1cc(I)c(C(F)F)cc1CO ZINC000575670638 430091703 /nfs/dbraw/zinc/09/17/03/430091703.db2.gz HJIHGCAYEAMHGW-UHFFFAOYSA-N 0 0 314.069 2.730 10 0 DFAERN NS(=O)(=O)c1cc(Br)cc(C(F)F)c1Cl ZINC000575674805 430091835 /nfs/dbraw/zinc/09/18/35/430091835.db2.gz BJGHLKYNHLDJSS-UHFFFAOYSA-N 0 0 320.542 2.688 10 0 DFAERN CCOC(=O)c1cc(OC(F)F)c(O)cc1Br ZINC000575700426 430094293 /nfs/dbraw/zinc/09/42/93/430094293.db2.gz SDBRDKKLDBWYQZ-UHFFFAOYSA-N 0 0 311.078 2.933 10 0 DFAERN CCOc1cc(OCC)c(I)cc1N ZINC000575721439 430096537 /nfs/dbraw/zinc/09/65/37/430096537.db2.gz LCEXTGCBZXKXCC-UHFFFAOYSA-N 0 0 307.131 2.671 10 0 DFAERN CCOC(=O)Cc1cc(C(F)(F)F)c(N)cc1OC(F)F ZINC000575723593 430096999 /nfs/dbraw/zinc/09/69/99/430096999.db2.gz CNBLACQXGFUOJK-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN COC(=O)Cc1c(Cl)cc(C)cc1I ZINC000575712634 430097556 /nfs/dbraw/zinc/09/75/56/430097556.db2.gz HVVKLWDCDGHXSX-UHFFFAOYSA-N 0 0 324.545 2.969 10 0 DFAERN COC(=O)c1ccc(N)c(OC(F)(F)F)c1OC(F)F ZINC000575728763 430098391 /nfs/dbraw/zinc/09/83/91/430098391.db2.gz IHGDREPSZKPQFL-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN COC(=O)c1c(N)cc(OC(F)(F)F)cc1OC(F)(F)F ZINC000575729347 430098611 /nfs/dbraw/zinc/09/86/11/430098611.db2.gz FBLHSYSWMZMIAL-UHFFFAOYSA-N 0 0 319.157 2.853 10 0 DFAERN COC(=O)c1cc(N)c(OC(F)(F)F)cc1OC(F)F ZINC000575730832 430098645 /nfs/dbraw/zinc/09/86/45/430098645.db2.gz WBQZKIZPGGVCRR-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN COc1cc(C(F)(F)F)cc(I)c1N ZINC000575728539 430098792 /nfs/dbraw/zinc/09/87/92/430098792.db2.gz UGRLGUZNUHGAHD-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN C[C@]12CC[C@@H]3[C@@H]([C@@H]1CCC2=O)[C@@H](O)C=C1C[C@@H](O)CC[C@@]13C ZINC000575346448 430079040 /nfs/dbraw/zinc/07/90/40/430079040.db2.gz OLPSAOWBSPXZEA-QEBHPFHLSA-N 0 0 304.430 2.850 10 0 DFAERN COC(=O)c1ccc(Br)c(OC(F)(F)F)c1N ZINC000575381501 430079543 /nfs/dbraw/zinc/07/95/43/430079543.db2.gz XZMDAWSWDWNHDT-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN CCOC(=O)c1cnc(OC(F)(F)F)cc1Br ZINC000575373733 430079948 /nfs/dbraw/zinc/07/99/48/430079948.db2.gz PJNFLWQOQBADHR-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN COC(=O)Cc1cc(N)cc(OC(F)(F)F)c1C(F)(F)F ZINC000575637718 430086856 /nfs/dbraw/zinc/08/68/56/430086856.db2.gz JFEJRQYHSZSFNL-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN COC(=O)c1ccc(C(F)(F)F)c(OC(F)(F)F)c1N ZINC000575637665 430087000 /nfs/dbraw/zinc/08/70/00/430087000.db2.gz HJPCHGVRGQQOGG-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN COC(=O)c1c(N)ccc(C(F)(F)F)c1OC(F)(F)F ZINC000575638896 430087023 /nfs/dbraw/zinc/08/70/23/430087023.db2.gz XMEVZBDLBMBFIW-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN COC(=O)c1c(OC(F)(F)F)c(N)ccc1C(F)(F)F ZINC000575637651 430087076 /nfs/dbraw/zinc/08/70/76/430087076.db2.gz HASWFFFKHAWMPY-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN CCOc1cc(OC)c(C#N)cc1I ZINC000575647999 430087312 /nfs/dbraw/zinc/08/73/12/430087312.db2.gz UVMRCYWXIWMLIQ-UHFFFAOYSA-N 0 0 303.099 2.570 10 0 DFAERN COC(=O)c1cc(I)c(F)cc1Cl ZINC000145228294 277152118 /nfs/dbraw/zinc/15/21/18/277152118.db2.gz BTRLZJYOHXVECK-UHFFFAOYSA-N 0 0 314.481 2.870 10 0 DFAERN CC(C)(C)OC(=O)N1CCC([S@](=O)c2ccccn2)CC1 ZINC000095083650 277181590 /nfs/dbraw/zinc/18/15/90/277181590.db2.gz YUOUHKRSLJENBO-OAQYLSRUSA-N 0 0 310.419 2.589 10 0 DFAERN CC(C)CN1Cc2cc(Br)ccc2S1(=O)=O ZINC000584646032 430477338 /nfs/dbraw/zinc/47/73/38/430477338.db2.gz LAUFQSVBKBFFQS-UHFFFAOYSA-N 0 0 304.209 2.609 10 0 DFAERN Cc1c2ccc(C)c(C)c2oc1C(=O)N1CCNC(=O)C1(C)C ZINC000011717213 280266279 /nfs/dbraw/zinc/26/62/79/280266279.db2.gz ZCHDAWLURPXSBM-UHFFFAOYSA-N 0 0 314.385 2.709 10 0 DFAERN COc1cc(OC)cc([C@H]2CNCCN2C(=O)OC(C)(C)C)c1 ZINC000095752260 295013304 /nfs/dbraw/zinc/01/33/04/295013304.db2.gz ALMRJSSXDXOPDB-OAHLLOKOSA-N 0 0 322.405 2.585 10 0 DFAERN O=C(c1csc2cncn21)N1CCC[C@@H]1[C@H]1CCCC[C@H]1O ZINC000328860959 304603389 /nfs/dbraw/zinc/60/33/89/304603389.db2.gz YTWOQPCQIKFDCW-YRGRVCCFSA-N 0 0 319.430 2.552 10 0 DFAERN C[C@](NCC(F)(F)F)(C(N)=O)c1ccccc1C(F)(F)F ZINC000037972849 300724493 /nfs/dbraw/zinc/72/44/93/300724493.db2.gz LFEDWUPEJPTCOI-SNVBAGLBSA-N 0 0 314.229 2.558 10 0 DFAERN Cc1cc(F)cc(C)c1S(=O)(=O)N1CCc2cccc(N)c21 ZINC000262533204 301302098 /nfs/dbraw/zinc/30/20/98/301302098.db2.gz PWIYCCBNXPXIMP-UHFFFAOYSA-N 0 0 320.389 2.776 10 0 DFAERN CCOC(=O)[C@@H](Oc1ccc(Cl)cc1)C(=O)C(F)(F)F ZINC000584600820 337370820 /nfs/dbraw/zinc/37/08/20/337370820.db2.gz YRVKMSWZDGCAEW-VIFPVBQESA-N 0 0 310.655 2.782 10 0 DFAERN O=C(Cc1cncc2nccn21)Nc1ccc(C(F)(F)F)cc1 ZINC000584605236 337371429 /nfs/dbraw/zinc/37/14/29/337371429.db2.gz JBETZFLSDOCTHE-UHFFFAOYSA-N 0 0 320.274 2.929 10 0 DFAERN O=Cc1cc(OCCCCCO)ccc1OCCCCCO ZINC000584591752 337373514 /nfs/dbraw/zinc/37/35/14/337373514.db2.gz ZATFFRUGEWVCEY-UHFFFAOYSA-N 0 0 310.390 2.582 10 0 DFAERN CCOC(=O)CCc1cc(Br)c(OC)c(OC)c1 ZINC000584596297 337374276 /nfs/dbraw/zinc/37/42/76/337374276.db2.gz MRJLINNNJZWKIX-UHFFFAOYSA-N 0 0 317.179 2.962 10 0 DFAERN Cc1ccc(S(=O)(=O)N2C(=O)C3C[C@@H]4CC2C[C@H](C3)C4)cc1 ZINC000584635489 337375168 /nfs/dbraw/zinc/37/51/68/337375168.db2.gz LVSOKPKJXFLEGF-DGKWVBSXSA-N 0 0 319.426 2.721 10 0 DFAERN CO[C@H]1OC(=O)C(Br)=C1Nc1cccc(Cl)c1 ZINC000584631009 337376855 /nfs/dbraw/zinc/37/68/55/337376855.db2.gz IGRZHNWMQZAFEK-NSHDSACASA-N 0 0 318.554 2.888 10 0 DFAERN CCCc1[nH]c(=O)c(C(=O)NCC(C)C)cc1Br ZINC000584632596 337377151 /nfs/dbraw/zinc/37/71/51/337377151.db2.gz IENDIQXYKZOSHW-UHFFFAOYSA-N 0 0 315.211 2.888 10 0 DFAERN CCN(CC)C(=O)c1ccc(-c2cccc(OC)c2)[nH]c1=O ZINC000584632334 337377203 /nfs/dbraw/zinc/37/72/03/337377203.db2.gz KRFYUKJBFYWAKG-UHFFFAOYSA-N 0 0 300.358 2.945 10 0 DFAERN COc1ccc2c(c1)-c1[nH]c(=S)n(C)c(=O)c1C(C)(C)C2 ZINC000584654561 337377786 /nfs/dbraw/zinc/37/77/86/337377786.db2.gz DHDHHOUIRFFOCK-UHFFFAOYSA-N 0 0 302.399 2.578 10 0 DFAERN Cc1nnc([C@@H]2CCCCN2C(=O)c2cccc3c2CCC3)[nH]1 ZINC000328704266 534555468 /nfs/dbraw/zinc/55/54/68/534555468.db2.gz YELPNXKSDUMVRT-INIZCTEOSA-N 0 0 310.401 2.969 10 0 DFAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CCC([C@@H]2CCCO2)CC1 ZINC000328850035 534685773 /nfs/dbraw/zinc/68/57/73/534685773.db2.gz WIOSMCSNKHEQRA-GJZGRUSLSA-N 0 0 308.422 2.693 10 0 DFAERN CC(=O)N1CCC(Nc2cc(Cl)cc3c2OCC(=O)N3)CC1 ZINC000329219108 526547833 /nfs/dbraw/zinc/54/78/33/526547833.db2.gz ARLAFEVJJKSJGW-UHFFFAOYSA-N 0 0 323.780 2.743 10 0 DFAERN CC(C)[C@@H](C(=O)N1CCC[C@@H](n2cccn2)C1)c1ccncc1 ZINC000329423165 528352228 /nfs/dbraw/zinc/35/22/28/528352228.db2.gz HQVCKAPDCXDTAX-IAGOWNOFSA-N 0 0 312.417 2.881 10 0 DFAERN CC(C)[C@@H]1N(C(=O)Cc2ccc3c[nH]nc3c2)C[C@]12CCCO2 ZINC000329348029 528806808 /nfs/dbraw/zinc/80/68/08/528806808.db2.gz VUJBXFNKBZBEDP-ZWKOTPCHSA-N 0 0 313.401 2.521 10 0 DFAERN CCCn1nccc1C1CCN(C(=O)C2CCC(=O)CC2)CC1 ZINC000328694830 528886771 /nfs/dbraw/zinc/88/67/71/528886771.db2.gz CYJFENJUXJMNKX-UHFFFAOYSA-N 0 0 317.433 2.758 10 0 DFAERN CCOCn1c(=O)[nH]c(=O)c(C(C)C)c1Sc1ccccc1 ZINC000001915846 560185216 /nfs/dbraw/zinc/18/52/16/560185216.db2.gz SFVSRXRSAJNPAC-UHFFFAOYSA-N 0 0 320.414 2.805 10 0 in-vitro DFAERN O=C([O-])c1sc(N2CCC[C@@H]([NH+]3CCCC3)C2)nc1Cl ZINC000394680966 600430945 /nfs/dbraw/zinc/43/09/45/600430945.db2.gz XZEQILDTUPLEJY-SECBINFHSA-N 0 0 315.826 2.559 10 0 DFAERN C[C@@H](C[NH2+][C@@H](C(=O)[O-])c1ccccc1)N(C)Cc1ccccc1 ZINC000390588053 600436166 /nfs/dbraw/zinc/43/61/66/600436166.db2.gz YQNWJXISJAMJDN-MAUKXSAKSA-N 0 0 312.413 2.922 10 0 DFAERN C[C@]([NH2+]Cc1csc(Br)c1)(C(=O)[O-])C1CC1 ZINC000381529216 601171618 /nfs/dbraw/zinc/17/16/18/601171618.db2.gz YFYHMOIVCPOWJU-LLVKDONJSA-N 0 0 304.209 2.854 10 0 DFAERN Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 ZINC000074715054 185011682 /nfs/dbraw/zinc/01/16/82/185011682.db2.gz WMIBMCXOLPZQDC-UHFFFAOYSA-N 0 0 318.376 2.737 10 0 DFAERN C[C@@H]1CC[C@H](Cn2nc(Br)cc2Br)O1 ZINC000232024694 398357162 /nfs/dbraw/zinc/35/71/62/398357162.db2.gz QJNCNISJQDPPKA-RNFRBKRXSA-N 0 0 324.016 2.976 10 0 DFAERN Cc1cncc(Nc2ncc(I)cn2)c1 ZINC000232081335 398358104 /nfs/dbraw/zinc/35/81/04/398358104.db2.gz ABWFOKLKEUGNFU-UHFFFAOYSA-N 0 0 312.114 2.528 10 0 DFAERN C[C@@H](O)CNc1ccc(I)cc1Cl ZINC000232149721 398358307 /nfs/dbraw/zinc/35/83/07/398358307.db2.gz MOQXTQGTHOVCJE-ZCFIWIBFSA-N 0 0 311.550 2.737 10 0 DFAERN CC(=O)[C@@H](CC(=O)c1ccccc1[N+](=O)[O-])C(=O)OC(C)(C)C ZINC000226120790 398351022 /nfs/dbraw/zinc/35/10/22/398351022.db2.gz BWCIYVKRHYDQHE-GFCCVEGCSA-N 0 0 321.329 2.715 10 0 DFAERN O=C1COc2c(Br)cc(Br)cc2C1 ZINC000227300179 398352180 /nfs/dbraw/zinc/35/21/80/398352180.db2.gz PZNSJZGWACUACF-UHFFFAOYSA-N 0 0 305.953 2.716 10 0 DFAERN C[C@@H]1CCN(c2ncncc2I)[C@@H](C)C1 ZINC000227463576 398352255 /nfs/dbraw/zinc/35/22/55/398352255.db2.gz PGWCPMVYBRZPEF-BDAKNGLRSA-N 0 0 317.174 2.706 10 0 DFAERN O[C@@H](c1ccco1)c1ccccc1I ZINC000229501714 398355054 /nfs/dbraw/zinc/35/50/54/398355054.db2.gz FFISXMGIQBEXGP-LLVKDONJSA-N 0 0 300.095 2.966 10 0 DFAERN COc1cccc(CC(=O)N2CCC[C@H]2c2csc(C)n2)n1 ZINC000328782734 231341552 /nfs/dbraw/zinc/34/15/52/231341552.db2.gz VDOVKBCHPRYAHI-AWEZNQCLSA-N 0 0 317.414 2.761 10 0 DFAERN c1cc(C2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)n[nH]1 ZINC000328822701 231358338 /nfs/dbraw/zinc/35/83/38/231358338.db2.gz IEIAUFAPJJRCQD-UHFFFAOYSA-N 0 0 309.417 2.950 10 0 DFAERN COc1ccnc(I)c1OC(F)(F)F ZINC000238384954 398377412 /nfs/dbraw/zinc/37/74/12/398377412.db2.gz ADRVVOQMKVHONJ-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN CCOC(=O)Cc1cc(C)ccc1I ZINC000238257694 398377488 /nfs/dbraw/zinc/37/74/88/398377488.db2.gz LHDFCEJYCVBXJL-UHFFFAOYSA-N 0 0 304.127 2.705 10 0 DFAERN CN(C(=O)c1ncoc1[C@H]1CCCO1)C1Cc2ccccc2C1 ZINC000329330201 231500594 /nfs/dbraw/zinc/50/05/94/231500594.db2.gz YVHDLHNEWGSYMH-OAHLLOKOSA-N 0 0 312.369 2.766 10 0 DFAERN CCOC(=O)Cc1ccc(I)c(C)c1 ZINC000238259698 398377765 /nfs/dbraw/zinc/37/77/65/398377765.db2.gz RYDMVZJKWKCWGV-UHFFFAOYSA-N 0 0 304.127 2.705 10 0 DFAERN Fc1ccnc(I)c1OC(F)(F)F ZINC000238573808 398378189 /nfs/dbraw/zinc/37/81/89/398378189.db2.gz CUXXFPMYKTWRKR-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN O=C(C[C@H]1CCCCNC1=O)N1CCO[C@H](C2CCCCC2)C1 ZINC000329376845 231515031 /nfs/dbraw/zinc/51/50/31/231515031.db2.gz LPTSFWUNRKXQKU-CVEARBPZSA-N 0 0 322.449 2.941 10 0 DFAERN C[C@@H]1CC(=O)CCN1C(=O)c1cc(Cl)c(N)c(Cl)c1 ZINC000090659366 185308220 /nfs/dbraw/zinc/30/82/20/185308220.db2.gz HANUDVPYGZVLES-SSDOTTSWSA-N 0 0 301.173 2.769 10 0 DFAERN Cn1cnc(-c2ccc(OCc3ccccc3)c(C(N)=O)c2)c1 ZINC000584591966 398395929 /nfs/dbraw/zinc/39/59/29/398395929.db2.gz GRYMZUBCDUMPEW-UHFFFAOYSA-N 0 0 307.353 2.765 10 0 DFAERN CCN(C[C@@H]1CCCO1)C(=S)NC(=O)/C=C/c1ccccc1 ZINC000013984265 190639272 /nfs/dbraw/zinc/63/92/72/190639272.db2.gz KGCQQERXKXCWOT-NKSUMMKUSA-N 0 0 318.442 2.602 10 0 DFAERN O=C(NC[C@H]1CCCC1=O)[C@H]1CCCO[C@@H]1c1ccccc1 ZINC000248777837 398409271 /nfs/dbraw/zinc/40/92/71/398409271.db2.gz POCXOTPIHDXVII-HLLBOEOZSA-N 0 0 301.386 2.640 10 0 DFAERN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC(=O)c1cnn2ccncc12 ZINC000248969649 398410932 /nfs/dbraw/zinc/41/09/32/398410932.db2.gz PAJKBDLOALQACC-IPYPFGDCSA-N 0 0 300.406 2.920 10 0 DFAERN COc1cc(N[C@H](C)c2ncc[nH]2)ccc1N1CCCC1=O ZINC000286089907 398467401 /nfs/dbraw/zinc/46/74/01/398467401.db2.gz MAEWWKDJWAHQIH-LLVKDONJSA-N 0 0 300.362 2.718 10 0 DFAERN Clc1ccnc(-c2ncc(I)s2)n1 ZINC000306534284 398508681 /nfs/dbraw/zinc/50/86/81/398508681.db2.gz NZWAAZIGKXMITH-UHFFFAOYSA-N 0 0 323.546 2.858 10 0 DFAERN CC/C(=C/c1ncc(I)s1)[N+](=O)[O-] ZINC000306529194 398508988 /nfs/dbraw/zinc/50/89/88/398508988.db2.gz IARQSHAIYYDDAF-HYXAFXHYSA-N 0 0 310.116 2.775 10 0 DFAERN Clc1cnn(CCNc2nc(Br)cs2)c1 ZINC000306644563 398509435 /nfs/dbraw/zinc/50/94/35/398509435.db2.gz ZZMFFQKWJBJNDP-UHFFFAOYSA-N 0 0 307.604 2.868 10 0 DFAERN COc1cc(I)c(C(F)(F)F)cc1N ZINC000307197480 398510773 /nfs/dbraw/zinc/51/07/73/398510773.db2.gz VVOIBLAKJSTHKE-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN Nc1nc2ccccc2cc1CN1C(=O)c2ccccc2C1=O ZINC000307266688 398510822 /nfs/dbraw/zinc/51/08/22/398510822.db2.gz HDKMZQKHVPEAKZ-UHFFFAOYSA-N 0 0 303.321 2.613 10 0 DFAERN Cc1cccc(C(C)C)c1N1C(=N)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000033543322 398545448 /nfs/dbraw/zinc/54/54/48/398545448.db2.gz AMZJLZWRWIQTGX-STQMWFEESA-N 0 0 324.471 2.772 10 0 DFAERN CCOC(=O)[C@H](C)c1ccccc1I ZINC000034545459 398548704 /nfs/dbraw/zinc/54/87/04/398548704.db2.gz CWLCFCDLRXIDIM-MRVPVSSYSA-N 0 0 304.127 2.958 10 0 DFAERN CS(=O)(=O)N1CCc2ccccc2[C@H]1c1ccccc1F ZINC000036113820 398551937 /nfs/dbraw/zinc/55/19/37/398551937.db2.gz JHBJAZSMYBELAZ-INIZCTEOSA-N 0 0 305.374 2.733 10 0 DFAERN NC(=O)C[S@@](=O)Cc1cccc(-c2ccccc2Cl)c1 ZINC000035875610 398552167 /nfs/dbraw/zinc/55/21/67/398552167.db2.gz XRJUMLGJVOPQHR-HXUWFJFHSA-N 0 0 307.802 2.741 10 0 DFAERN CC(C)N=c1ccccn1C(=O)c1ccn(-c2ccc(F)cc2)n1 ZINC000036760408 398554450 /nfs/dbraw/zinc/55/44/50/398554450.db2.gz ZJVHEORNZIXACX-UHFFFAOYSA-N 0 0 324.359 2.811 10 0 DFAERN COC(=O)CCCCC[C@@H](CCC(=O)OC)CSC(C)=O ZINC000039005052 398557950 /nfs/dbraw/zinc/55/79/50/398557950.db2.gz IOCNHYTYMCFJGX-ZDUSSCGKSA-N 0 0 318.435 2.959 10 0 DFAERN NC(=O)Nc1sc2c(c1C(N)=O)CCc1cccc(Cl)c1-2 ZINC000038540750 398556817 /nfs/dbraw/zinc/55/68/17/398556817.db2.gz KVVXZJNJOLZQDR-UHFFFAOYSA-N 0 0 321.789 2.757 10 0 DFAERN COC(=O)[C@@H](CC(C)C)N[C@@H](C(C)C)P(=O)(OC)OC ZINC000038440570 398556873 /nfs/dbraw/zinc/55/68/73/398556873.db2.gz LOTNVWZGTABMQS-VXGBXAGGSA-N 0 0 309.343 2.632 10 0 DFAERN O=c1oc(=O)n(CCOc2ccccc2)c2c(Cl)cccc12 ZINC000039288090 398559516 /nfs/dbraw/zinc/55/95/16/398559516.db2.gz BCCPWQXPBJEJFV-UHFFFAOYSA-N 0 0 317.728 2.687 10 0 DFAERN CC(=O)CC(=O)Nc1ccc(I)cc1C ZINC000040801444 398562367 /nfs/dbraw/zinc/56/23/67/398562367.db2.gz PJMUBIMTKADBDR-UHFFFAOYSA-N 0 0 317.126 2.517 10 0 DFAERN Nc1ccc(-n2cc(I)cn2)c(Cl)c1 ZINC000070676993 398595165 /nfs/dbraw/zinc/59/51/65/398595165.db2.gz NAWOULRADBZVLY-UHFFFAOYSA-N 0 0 319.533 2.713 10 0 DFAERN Cc1ccc(-c2nnc(I)s2)cc1O ZINC000071052031 398609828 /nfs/dbraw/zinc/60/98/28/398609828.db2.gz SKWSILJZGOCBHO-UHFFFAOYSA-N 0 0 318.139 2.824 10 0 DFAERN CCOC(=O)Cc1c(F)cccc1I ZINC000142635431 186032686 /nfs/dbraw/zinc/03/26/86/186032686.db2.gz NXCPPJBPWVODEZ-UHFFFAOYSA-N 0 0 308.090 2.536 10 0 DFAERN O=C(NCc1ccccc1)NCC1CCN(c2ccccn2)CC1 ZINC000043976404 398634052 /nfs/dbraw/zinc/63/40/52/398634052.db2.gz AIOYLKPPFCVVMJ-UHFFFAOYSA-N 0 0 324.428 2.797 10 0 DFAERN CC(C)CC(=O)NCC1CCN(C(=O)/C=C/c2ccco2)CC1 ZINC000044001812 398635034 /nfs/dbraw/zinc/63/50/34/398635034.db2.gz JCBMIQFZYZQCHF-AATRIKPKSA-N 0 0 318.417 2.694 10 0 DFAERN O=C(Cc1noc2ccccc12)NCc1c(F)cccc1F ZINC000044442602 398643233 /nfs/dbraw/zinc/64/32/33/398643233.db2.gz WKIZNXKOXPLUCB-UHFFFAOYSA-N 0 0 302.280 2.965 10 0 DFAERN COc1cccc(CNC(=O)c2csc(-n3cccc3)n2)c1 ZINC000044448408 398643329 /nfs/dbraw/zinc/64/33/29/398643329.db2.gz BEBBDWHPZDKYJJ-UHFFFAOYSA-N 0 0 313.382 2.872 10 0 DFAERN O=C(Nc1ccccc1Cl)C1CCN(C(=O)NC2CC2)CC1 ZINC000044457950 398644108 /nfs/dbraw/zinc/64/41/08/398644108.db2.gz NNPQCAJIRGICMH-UHFFFAOYSA-N 0 0 321.808 2.863 10 0 DFAERN Cc1cc(C)cc(NC(=O)C2CCN(C(=O)NC3CC3)CC2)c1 ZINC000044458001 398644273 /nfs/dbraw/zinc/64/42/73/398644273.db2.gz KZOXBKULTBTSIA-UHFFFAOYSA-N 0 0 315.417 2.826 10 0 DFAERN CCC(=O)N[C@H](c1nnc(N2CCCCC2)o1)c1ccccc1 ZINC000096101855 398659631 /nfs/dbraw/zinc/65/96/31/398659631.db2.gz RSXNTNJEJXNGPC-HNNXBMFYSA-N 0 0 314.389 2.676 10 0 DFAERN CCOc1cc2c(cc1CNCc1c[nH]nc1C)O[C@H](C)C2 ZINC000097139871 398664965 /nfs/dbraw/zinc/66/49/65/398664965.db2.gz GDCPTLAAKLPONJ-LLVKDONJSA-N 0 0 301.390 2.730 10 0 DFAERN CC(=O)Oc1ccccc1C(=O)O[C@H]1OC(=O)c2ccccc21 ZINC000000000735 180667711 /nfs/dbraw/zinc/66/77/11/180667711.db2.gz SHCYQUDTKWHARF-QGZVFWFLSA-N 0 0 312.277 2.638 10 0 in-man DFAERN Cc1cccc(N2CN(C(C)C)Cn3c(=O)c(C)c(C)nc32)c1 ZINC000072442633 191167664 /nfs/dbraw/zinc/16/76/64/191167664.db2.gz PTVKCSBBPGDHNY-UHFFFAOYSA-N 0 0 312.417 2.946 10 0 DFAERN CCCN1CN(c2ccc(C)cc2)c2nc(C)c(C)c(=O)n2C1 ZINC000072441790 191168119 /nfs/dbraw/zinc/16/81/19/191168119.db2.gz KPHJMGAYGHEPIU-UHFFFAOYSA-N 0 0 312.417 2.947 10 0 DFAERN Cc1nc2n(n1)CC(C(=O)Nc1ccc(C)c(Cl)c1)=C(C)N2 ZINC000072466243 191174157 /nfs/dbraw/zinc/17/41/57/191174157.db2.gz IIQDFKLDXQIPOY-UHFFFAOYSA-N 0 0 317.780 2.887 10 0 DFAERN CCc1nc2nc(C)c(C(=O)Nc3ccccc3Cl)cn2n1 ZINC000072466352 191174719 /nfs/dbraw/zinc/17/47/19/191174719.db2.gz MHCDNAQZFUUPBW-UHFFFAOYSA-N 0 0 315.764 2.901 10 0 DFAERN CCc1cc(I)cc(C(=O)OC)c1C#N ZINC000396167835 398679965 /nfs/dbraw/zinc/67/99/65/398679965.db2.gz YWTIZAYHJKEYEW-UHFFFAOYSA-N 0 0 315.110 2.512 10 0 DFAERN CCOC(=O)c1cc(I)cc(C)c1C#N ZINC000396162415 398679975 /nfs/dbraw/zinc/67/99/75/398679975.db2.gz OLTOYKQQYVJKQJ-UHFFFAOYSA-N 0 0 315.110 2.648 10 0 DFAERN CCOC(=O)c1cc(C)c(C#N)cc1I ZINC000396161384 398680047 /nfs/dbraw/zinc/68/00/47/398680047.db2.gz NNBDUXOABHZPBB-UHFFFAOYSA-N 0 0 315.110 2.648 10 0 DFAERN O=C(c1cc(F)c(F)c(F)c1F)N1CC[C@@H](c2ncc[nH]2)C1 ZINC000404272462 398691912 /nfs/dbraw/zinc/69/19/12/398691912.db2.gz LMNUVQXONKIKIQ-SSDOTTSWSA-N 0 0 313.254 2.596 10 0 DFAERN O=C(NC(=S)N1CCCC1)c1cccc(Br)c1 ZINC000003281350 181000300 /nfs/dbraw/zinc/00/03/00/181000300.db2.gz LRTFIJOBVJKGFG-UHFFFAOYSA-N 0 0 313.220 2.560 10 0 DFAERN Cc1ccnc(N2C(=O)CS[C@H]2c2c(F)cccc2F)n1 ZINC000003626435 181042040 /nfs/dbraw/zinc/04/20/40/181042040.db2.gz HBUNUVXVDLOLKN-ZDUSSCGKSA-N 0 0 307.325 2.842 10 0 DFAERN COc1ccc2[nH]cc(C(=O)C(=O)N3CCC(C)CC3)c2c1 ZINC000004038009 181065599 /nfs/dbraw/zinc/06/55/99/181065599.db2.gz BGTWUKWIZJHKPM-UHFFFAOYSA-N 0 0 300.358 2.618 10 0 DFAERN CC[C@@H](CO)Nc1c2c([nH+]c3ccc(C(=O)[O-])cc31)CCC2 ZINC000004226653 181086409 /nfs/dbraw/zinc/08/64/09/181086409.db2.gz PIKJPEXOLLLTEW-NSHDSACASA-N 0 0 300.358 2.605 10 0 DFAERN CCOC(=O)c1c2c(sc1NC(=O)C(C)C)CN(CC)CC2 ZINC000004223422 181086502 /nfs/dbraw/zinc/08/65/02/181086502.db2.gz DNHZCBQQBLLVRK-UHFFFAOYSA-N 0 0 324.446 2.897 10 0 DFAERN COC(=O)Nc1nc2cc(C(=O)N3CCC(C)CC3)ccc2[nH]1 ZINC000004770681 181149624 /nfs/dbraw/zinc/14/96/24/181149624.db2.gz UTWWDXILWODSED-UHFFFAOYSA-N 0 0 316.361 2.613 10 0 DFAERN Cc1cccc(Cn2c(=O)[nH]c3ccc(Cl)cc3c2=O)c1 ZINC000073658341 191337700 /nfs/dbraw/zinc/33/77/00/191337700.db2.gz ZLAHLLLYXPFJRH-UHFFFAOYSA-N 0 0 300.745 2.700 10 0 DFAERN CCN(Cc1ccccc1)c1nc2ccccc2n2c(=O)[nH]nc12 ZINC000073665849 191338610 /nfs/dbraw/zinc/33/86/10/191338610.db2.gz LVHYXSBVDDAGLT-UHFFFAOYSA-N 0 0 319.368 2.597 10 0 DFAERN Cc1cc(C)n(-c2nc(C(C)C)cc(N3CCC(=O)CC3)n2)n1 ZINC000073679095 191340282 /nfs/dbraw/zinc/34/02/82/191340282.db2.gz BLARRMAPRJAMRQ-UHFFFAOYSA-N 0 0 313.405 2.572 10 0 DFAERN O=c1[nH]nc2cc(-c3cccnc3)nc(-c3cccc(Cl)c3)n21 ZINC000073685983 191341198 /nfs/dbraw/zinc/34/11/98/191341198.db2.gz DMYYSYZODXSDCV-UHFFFAOYSA-N 0 0 323.743 2.800 10 0 DFAERN COC(=O)CCc1c(C)nc(-c2cccc(Cl)c2)[nH]c1=O ZINC000073695963 191343261 /nfs/dbraw/zinc/34/32/61/191343261.db2.gz KQHBJTHEVHHAJR-UHFFFAOYSA-N 0 0 306.749 2.504 10 0 DFAERN O=S(=O)(c1ccc2nccc(Cl)c2c1)C1CCOCC1 ZINC000114187078 398743948 /nfs/dbraw/zinc/74/39/48/398743948.db2.gz KTQOPLHFQRXICA-UHFFFAOYSA-N 0 0 311.790 2.841 10 0 DFAERN COc1cc(C[NH+]2CCC(C)CC2)ccc1OCCC(=O)[O-] ZINC000077252779 191681375 /nfs/dbraw/zinc/68/13/75/191681375.db2.gz INFKRZVWCOIORB-UHFFFAOYSA-N 0 0 307.390 2.781 10 0 DFAERN Cc1nn2cc(C(=O)NCc3ccccc3Cl)nc2s1 ZINC000077912943 191794639 /nfs/dbraw/zinc/79/46/39/191794639.db2.gz OYJDGQZGHCGADA-UHFFFAOYSA-N 0 0 306.778 2.683 10 0 DFAERN CCOC(=O)c1cnc(Cl)nc1Nc1cc(C2CC2)[nH]n1 ZINC000115372359 398752750 /nfs/dbraw/zinc/75/27/50/398752750.db2.gz XVUAKBDOTZSVFU-UHFFFAOYSA-N 0 0 307.741 2.651 10 0 DFAERN Cn1ncc2cc(C(=O)c3cnc4ccc(Cl)nn34)ccc21 ZINC000115370391 398752647 /nfs/dbraw/zinc/75/26/47/398752647.db2.gz UTKYDOINMHCLGB-UHFFFAOYSA-N 0 0 311.732 2.500 10 0 DFAERN CC(=O)N1CCN(c2nc3c(ccc(Cl)c3C)s2)CC1 ZINC000005240028 181220521 /nfs/dbraw/zinc/22/05/21/181220521.db2.gz CANANXHATKVWJF-UHFFFAOYSA-N 0 0 309.822 2.927 10 0 DFAERN O=C(Nc1ncnc2sc3c(c21)CCCC3)[C@H]1CCCO1 ZINC000005555054 181256362 /nfs/dbraw/zinc/25/63/62/181256362.db2.gz VDEZROMHQOIPSE-SNVBAGLBSA-N 0 0 303.387 2.688 10 0 DFAERN Cc1ccc(C[C@H](C)NS(=O)(=O)c2ccc(O)cc2)s1 ZINC000080249193 192016906 /nfs/dbraw/zinc/01/69/06/192016906.db2.gz VPOBPQZIAOZJDD-JTQLQIEISA-N 0 0 311.428 2.672 10 0 DFAERN Nn1nc(-c2ccc(C(F)(F)F)cc2)c2ccccc2c1=O ZINC000117113718 398763906 /nfs/dbraw/zinc/76/39/06/398763906.db2.gz ODWFQVCPRAHMSJ-UHFFFAOYSA-N 0 0 305.259 2.796 10 0 DFAERN Cc1cc(N)cc(-c2cnc([C@@]3(O)CC[C@@H](O)CC3)s2)c1 ZINC000117862805 398768118 /nfs/dbraw/zinc/76/81/18/398768118.db2.gz FVJIWSQALVKDDG-SAZUREKKSA-N 0 0 304.415 2.823 10 0 DFAERN CCn1c(S[C@H](C)C(=O)OC)nnc1-c1ccc(OC)cc1 ZINC000005853036 181290103 /nfs/dbraw/zinc/29/01/03/181290103.db2.gz JXLDIZBMIVWLIM-SNVBAGLBSA-N 0 0 321.402 2.627 10 0 DFAERN Cc1nc(N)c(I)c(C2CCCC2)n1 ZINC000127507727 398820733 /nfs/dbraw/zinc/82/07/33/398820733.db2.gz CSKHZIFYUDOFLF-UHFFFAOYSA-N 0 0 303.147 2.629 10 0 DFAERN Brc1nnc(NC[C@H]2CSCCS2)s1 ZINC000130297791 398843934 /nfs/dbraw/zinc/84/39/34/398843934.db2.gz XIPDVFSMMALGCC-YFKPBYRVSA-N 0 0 312.283 2.561 10 0 DFAERN CC[C@H](OC)c1ncc(I)c(Cl)n1 ZINC000131566186 398851852 /nfs/dbraw/zinc/85/18/52/398851852.db2.gz UGBJHYIKUIFCBW-LURJTMIESA-N 0 0 312.538 2.832 10 0 DFAERN COCCOCOc1c(Br)ccc2cccnc21 ZINC000138427732 398878542 /nfs/dbraw/zinc/87/85/42/398878542.db2.gz JBDPJXORUCFOEH-UHFFFAOYSA-N 0 0 312.163 2.997 10 0 DFAERN CCCC[C@@H](C(=O)OCC)S(=O)(=O)c1ccc(OC)cc1 ZINC000140107677 398887800 /nfs/dbraw/zinc/88/78/00/398887800.db2.gz UGHBKEGUPUWREF-AWEZNQCLSA-N 0 0 314.403 2.591 10 0 DFAERN COc1ccc(CNC(=O)c2cc(Br)ccn2)cc1 ZINC000142218861 398897666 /nfs/dbraw/zinc/89/76/66/398897666.db2.gz INRWOMFSICSFTI-UHFFFAOYSA-N 0 0 321.174 2.783 10 0 DFAERN CCOC(=O)[C@@](N)(Cc1c[nH]c2ccc(OC)cc12)C(C)C ZINC000142536164 398899360 /nfs/dbraw/zinc/89/93/60/398899360.db2.gz NLXBHDOGGSGKCE-QGZVFWFLSA-N 0 0 304.390 2.636 10 0 DFAERN CC(=O)Nc1sc2c(c1C(N)=O)CCc1ccc(F)cc1-2 ZINC000146231245 398909804 /nfs/dbraw/zinc/90/98/04/398909804.db2.gz RLZLPSGKXWFCCK-UHFFFAOYSA-N 0 0 304.346 2.710 10 0 DFAERN COc1cc(N)ccc1N1CCCN(C(=O)OC(C)(C)C)CC1 ZINC000146649131 398910336 /nfs/dbraw/zinc/91/03/36/398910336.db2.gz MEKDQEQMXPCZBU-UHFFFAOYSA-N 0 0 321.421 2.725 10 0 DFAERN CCOC(=O)C(Cc1ccccc1C(F)(F)F)C(=O)OCC ZINC000146192836 398909419 /nfs/dbraw/zinc/90/94/19/398909419.db2.gz BZFJUAIQLKPWSZ-UHFFFAOYSA-N 0 0 318.291 2.990 10 0 DFAERN COC(=O)c1cc(Sc2cnc(N)s2)c(C)cc1OC ZINC000149451904 398918329 /nfs/dbraw/zinc/91/83/29/398918329.db2.gz UBYAPGUPFPONGB-UHFFFAOYSA-N 0 0 310.400 2.980 10 0 DFAERN COP(=O)(OC)C(O)(c1ccccc1)P(=O)(OC)OC ZINC000005997990 181304136 /nfs/dbraw/zinc/30/41/36/181304136.db2.gz MIEJEPCMQVNQGH-UHFFFAOYSA-N 0 0 324.206 2.761 10 0 DFAERN COc1c(O)ccc([C@@H]2COc3cc(O)ccc3C2)c1OC ZINC000005998663 181304189 /nfs/dbraw/zinc/30/41/89/181304189.db2.gz HHNUTZFOMIAQMX-NSHDSACASA-N 0 0 302.326 2.834 10 0 endogenous,in-man DFAERN CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(C)C ZINC000006047595 181307941 /nfs/dbraw/zinc/30/79/41/181307941.db2.gz KIFORILBIJCMAX-UHFFFAOYSA-N 0 0 301.346 2.644 10 0 DFAERN O=C(Nc1nnc(C(F)(F)F)s1)C(Cl)(Cl)Cl ZINC000006090890 181312132 /nfs/dbraw/zinc/31/21/32/181312132.db2.gz NUBLZNKMBSBWLO-UHFFFAOYSA-N 0 0 314.503 2.866 10 0 DFAERN COc1ccc2c(c1)[C@]13CCN(C#N)[C@H](C2)[C@@H]1C[C@@H](C)C(=O)C3 ZINC000078410728 398954701 /nfs/dbraw/zinc/95/47/01/398954701.db2.gz DXQXXVJZJFXSQB-UMBPUVEWSA-N 0 0 310.397 2.660 10 0 DFAERN Clc1ccccc1-c1nnc(I)o1 ZINC000157914868 398956013 /nfs/dbraw/zinc/95/60/13/398956013.db2.gz YFVALPMIAUUODP-UHFFFAOYSA-N 0 0 306.490 2.995 10 0 DFAERN Cc1cccc(Cc2nnc(I)o2)c1 ZINC000157882221 398956356 /nfs/dbraw/zinc/95/63/56/398956356.db2.gz AGWGXTGWJNSPAU-UHFFFAOYSA-N 0 0 300.099 2.573 10 0 DFAERN C[C@@]1(c2ccccc2)CCCN(C(=O)c2cnn3ccncc23)C1 ZINC000193260125 201015688 /nfs/dbraw/zinc/01/56/88/201015688.db2.gz HXFNAXBGKHGSNR-LJQANCHMSA-N 0 0 320.396 2.923 10 0 DFAERN NN[C@@H](c1cccc(I)c1)C1CCC1 ZINC000161832791 398978133 /nfs/dbraw/zinc/97/81/33/398978133.db2.gz VMZTWZYVNZVVOK-LLVKDONJSA-N 0 0 302.159 2.596 10 0 DFAERN CCCCC(=O)Nc1ccc(C(=O)N[C@H]2CCSC2=O)cc1 ZINC000006396703 181337062 /nfs/dbraw/zinc/33/70/62/181337062.db2.gz SNRSTYFETSXOIM-ZDUSSCGKSA-N 0 0 320.414 2.577 10 0 DFAERN O=C1c2cccc3c(O)ccc(c32)C(=O)N1Cc1ccccn1 ZINC000006393693 181337215 /nfs/dbraw/zinc/33/72/15/181337215.db2.gz QJFNJLBGMFFNHO-UHFFFAOYSA-N 0 0 304.305 2.737 10 0 DFAERN O=C(Nc1ccc(N2CCOCC2)nc1)c1cccc2c1CCC2 ZINC000194328646 201203914 /nfs/dbraw/zinc/20/39/14/201203914.db2.gz ZVYDYVDDQQCYKA-UHFFFAOYSA-N 0 0 323.396 2.659 10 0 DFAERN CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)CC)cc1 ZINC000006440639 181341135 /nfs/dbraw/zinc/34/11/35/181341135.db2.gz XTNSVVXSPLARQF-NWDGAFQWSA-N 0 0 312.435 2.748 10 0 DFAERN NC(=O)c1c(NC(=O)c2ccc(F)cc2F)sc2c1CCC2 ZINC000006480334 181344208 /nfs/dbraw/zinc/34/42/08/181344208.db2.gz GEDMVWMEXFHQHM-UHFFFAOYSA-N 0 0 322.336 2.866 10 0 DFAERN COc1cc(Cl)cc(C[C@H](O)CO)c1OCc1ccccc1 ZINC000166336659 398994069 /nfs/dbraw/zinc/99/40/69/398994069.db2.gz AMRPAHQTOWTLSJ-HNNXBMFYSA-N 0 0 322.788 2.823 10 0 DFAERN CCN(Cc1nccn1Cc1ccc(F)cc1)C(=O)C1CC1 ZINC000006724017 181376532 /nfs/dbraw/zinc/37/65/32/181376532.db2.gz XNOYSUAZXNGMAL-UHFFFAOYSA-N 0 0 301.365 2.829 10 0 DFAERN O=S1(=O)N=C(Nc2ccccc2Cl)Nc2c(O)cccc21 ZINC000006718567 181376548 /nfs/dbraw/zinc/37/65/48/181376548.db2.gz OPHVRMBDDUQBHY-UHFFFAOYSA-N 0 0 323.761 2.628 10 0 DFAERN Cc1ccc2c(cnn2C(=O)CCC(=O)NCc2ccco2)c1 ZINC000006768422 181385380 /nfs/dbraw/zinc/38/53/80/181385380.db2.gz YPNADJKEDOHSPD-UHFFFAOYSA-N 0 0 311.341 2.675 10 0 DFAERN Cc1ccc2c(c1)NC(=O)[C@H](CC(=O)Nc1ccc(F)cc1)O2 ZINC000006805743 181391675 /nfs/dbraw/zinc/39/16/75/181391675.db2.gz QIVACTCTBOPDCE-HNNXBMFYSA-N 0 0 314.316 2.862 10 0 DFAERN CCCC(=O)Nc1nn2c(nnc2-c2ccc(OC)cc2)s1 ZINC000006818174 181393877 /nfs/dbraw/zinc/39/38/77/181393877.db2.gz HRAJSJAXPDWEBT-UHFFFAOYSA-N 0 0 317.374 2.600 10 0 DFAERN Cc1cc(Br)ccc1C(=O)N(C)CC1CC(O)C1 ZINC000091499198 193065498 /nfs/dbraw/zinc/06/54/98/193065498.db2.gz ITEUPUMWVLRPKY-UHFFFAOYSA-N 0 0 312.207 2.600 10 0 DFAERN Cc1cc(C)n([C@@H](CNC(=O)c2ccno2)c2ccsc2)n1 ZINC000618256567 399053957 /nfs/dbraw/zinc/05/39/57/399053957.db2.gz UNHDSQQZXLHGEG-ZDUSSCGKSA-N 0 0 316.386 2.569 10 0 DFAERN C[C@@](O)(CNC(=O)CCc1ccccc1F)Cc1ccsc1 ZINC000618256170 399054091 /nfs/dbraw/zinc/05/40/91/399054091.db2.gz DWJIKBWNAUHMQW-KRWDZBQOSA-N 0 0 321.417 2.930 10 0 DFAERN Cc1ccc(/C=C\C(=O)N(C[C@H]2CCCO2)c2ccnnc2)o1 ZINC000606445186 399071747 /nfs/dbraw/zinc/07/17/47/399071747.db2.gz XMOFCBZTEPRTAA-MWWKQMNYSA-N 0 0 313.357 2.603 10 0 DFAERN O=C1c2ccccc2C(=O)N1c1cc(Br)ccn1 ZINC000060203835 399118993 /nfs/dbraw/zinc/11/89/93/399118993.db2.gz LBGLFWPWHPCDHQ-UHFFFAOYSA-N 0 0 303.115 2.645 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](CNc2cc(Cl)ncn2)C1 ZINC000095083887 193419148 /nfs/dbraw/zinc/41/91/48/193419148.db2.gz RQLCPGUNNIAQOT-SNVBAGLBSA-N 0 0 312.801 2.799 10 0 DFAERN Cc1ccc(OC[C@@H]2CCCCN2C(=O)OC(C)(C)C)nn1 ZINC000095090202 193422447 /nfs/dbraw/zinc/42/24/47/193422447.db2.gz MKSBNPJSHCUCRU-ZDUSSCGKSA-N 0 0 307.394 2.953 10 0 DFAERN CCOC(=O)c1cc2cc(OC)c(OC)cc2c(OC(C)=O)c1 ZINC000095937546 193450799 /nfs/dbraw/zinc/45/07/99/193450799.db2.gz MZFABXIDAHHUDM-UHFFFAOYSA-N 0 0 318.325 2.959 10 0 DFAERN CCCN(CCc1nc(-c2ccco2)no1)C(=O)C1CCC1 ZINC000096293048 193610853 /nfs/dbraw/zinc/61/08/53/193610853.db2.gz IODDDLCQRVQULQ-UHFFFAOYSA-N 0 0 303.362 2.911 10 0 DFAERN CCOc1ccccc1NC(=O)C(=O)Nc1ccc(F)cc1F ZINC000009915498 181647692 /nfs/dbraw/zinc/64/76/92/181647692.db2.gz FFCFSMMBVXZMSS-UHFFFAOYSA-N 0 0 320.295 2.941 10 0 DFAERN C[C@@H](c1nnc(-c2ccccc2Cl)o1)N1C(=O)CCC1=O ZINC000011637693 181696288 /nfs/dbraw/zinc/69/62/88/181696288.db2.gz DEOUQPDAPMQVJY-QMMMGPOBSA-N 0 0 305.721 2.600 10 0 DFAERN CCOC(=O)c1cnn(-c2ccc3ccccc3n2)c1NC(C)=O ZINC000012289840 181746153 /nfs/dbraw/zinc/74/61/53/181746153.db2.gz HUSGNDNJFRRZFU-UHFFFAOYSA-N 0 0 324.340 2.556 10 0 DFAERN Cc1cc(NC(=O)[C@@H](NC(=O)C2CCCCC2)C(C)C)no1 ZINC000012028214 181724540 /nfs/dbraw/zinc/72/45/40/181724540.db2.gz OQZYRBHWVKHOOF-AWEZNQCLSA-N 0 0 307.394 2.643 10 0 DFAERN Cc1c(C(=O)Nc2ccc(F)cc2)sc2ncn(C)c(=O)c12 ZINC000015577110 182007970 /nfs/dbraw/zinc/00/79/70/182007970.db2.gz HGSWYMFJSFWKKR-UHFFFAOYSA-N 0 0 317.345 2.695 10 0 DFAERN C[C@@H]1CCCN(CN2c3ccccc3[C@]3(OCCS3)C2=O)C1 ZINC000016609115 182053599 /nfs/dbraw/zinc/05/35/99/182053599.db2.gz YQDCHVVJYAXBKI-CXAGYDPISA-N 0 0 318.442 2.639 10 0 DFAERN C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000215317799 399206269 /nfs/dbraw/zinc/20/62/69/399206269.db2.gz FEPOXRPRFRROEY-XQALERBDSA-N 0 0 300.398 2.834 10 0 DFAERN Nc1nc(=O)n(CCCOc2ccccc2)cc1-c1ccccc1 ZINC000017039832 182070456 /nfs/dbraw/zinc/07/04/56/182070456.db2.gz XXCZILWHNCWYEQ-UHFFFAOYSA-N 0 0 321.380 2.962 10 0 DFAERN Cc1ccc([C@@H]2NC(=O)N3[C@@H](c4ccc(C)cc4)NC(=O)N23)cc1 ZINC000017004155 182067729 /nfs/dbraw/zinc/06/77/29/182067729.db2.gz RJUKEWAIFVMZFE-IYBDPMFKSA-N 0 0 322.368 2.966 10 0 DFAERN COc1ccc(NS(=O)(=O)c2cccc(O)c2)cc1Cl ZINC000019733687 182139178 /nfs/dbraw/zinc/13/91/78/182139178.db2.gz QRRFVMIPQMVQIQ-UHFFFAOYSA-N 0 0 313.762 2.855 10 0 DFAERN CN(CC(=O)Nc1cc(N)ccc1Cl)Cc1ccccc1 ZINC000019775399 182146427 /nfs/dbraw/zinc/14/64/27/182146427.db2.gz UHKZHQINBXJCQG-UHFFFAOYSA-N 0 0 303.793 2.993 10 0 DFAERN CN(CC(=O)Nc1ccc(Cl)c(N)c1)Cc1ccccc1 ZINC000019775297 182147144 /nfs/dbraw/zinc/14/71/44/182147144.db2.gz CANCHNWWHJYINO-UHFFFAOYSA-N 0 0 303.793 2.993 10 0 DFAERN O=C(C[C@@H](c1ccco1)c1ccccc1)NCc1ccncn1 ZINC000019782199 182148226 /nfs/dbraw/zinc/14/82/26/182148226.db2.gz SNQKQFUEKSDCLM-MRXNPFEDSA-N 0 0 307.353 2.908 10 0 DFAERN Nc1ccc2c(c1)N(C(=O)c1ccc(Br)o1)CC2 ZINC000019874756 182159347 /nfs/dbraw/zinc/15/93/47/182159347.db2.gz YZUIMJNVIXXSLZ-UHFFFAOYSA-N 0 0 307.147 2.827 10 0 DFAERN O=C1C(=O)N(Cc2ccccn2)c2cccc(Br)c21 ZINC000019966753 182171065 /nfs/dbraw/zinc/17/10/65/182171065.db2.gz DAXPZXBZAFCGPB-UHFFFAOYSA-N 0 0 317.142 2.574 10 0 DFAERN CC(C)(C)NC(=O)CNc1ccc(Br)cc1F ZINC000020045228 182183066 /nfs/dbraw/zinc/18/30/66/182183066.db2.gz KLYYSXABAQPOIF-UHFFFAOYSA-N 0 0 303.175 2.915 10 0 DFAERN Cc1cccc(S(=O)(=O)N2CCCc3cc(N)ccc32)c1 ZINC000020182791 182195069 /nfs/dbraw/zinc/19/50/69/182195069.db2.gz YLPIKYQVLTUCPT-UHFFFAOYSA-N 0 0 302.399 2.719 10 0 DFAERN Cc1c(C(=O)OCCc2ccccc2)sc2ncnc(N)c12 ZINC000020321059 182206360 /nfs/dbraw/zinc/20/63/60/182206360.db2.gz WDVDATQOGZXLKT-UHFFFAOYSA-N 0 0 313.382 2.981 10 0 DFAERN COc1cc(N[C@H](C)C(=O)NC(C)C)c(OC)cc1Cl ZINC000020304717 182204481 /nfs/dbraw/zinc/20/44/81/182204481.db2.gz GMSWZLVSPNLZDI-SECBINFHSA-N 0 0 300.786 2.682 10 0 DFAERN CC(C)NC(=O)[C@H](C)Oc1ccc(Br)cc1C=O ZINC000020304214 182204648 /nfs/dbraw/zinc/20/46/48/182204648.db2.gz QUJIBVLRCXDJNT-VIFPVBQESA-N 0 0 314.179 2.554 10 0 DFAERN COc1ccccc1OCC(=O)Nc1ccc(Cl)cc1N ZINC000020344345 182209905 /nfs/dbraw/zinc/20/99/05/182209905.db2.gz PQYHFAITXKWNSW-UHFFFAOYSA-N 0 0 306.749 2.948 10 0 DFAERN COc1cc(N[C@@H](C)C(=O)NCC(C)C)c(OC)cc1Cl ZINC000020358488 182211055 /nfs/dbraw/zinc/21/10/55/182211055.db2.gz RFEVXAHDPHHAAQ-JTQLQIEISA-N 0 0 314.813 2.930 10 0 DFAERN COCCCNC(=O)[C@H](C)Nc1cc(Cl)ccc1Cl ZINC000020366403 182211514 /nfs/dbraw/zinc/21/15/14/182211514.db2.gz ONQPYFHILKVYEH-VIFPVBQESA-N 0 0 305.205 2.947 10 0 DFAERN COc1ccc(C(=O)Nc2ccc(Br)cn2)cc1N ZINC000020373184 182212577 /nfs/dbraw/zinc/21/25/77/182212577.db2.gz BMAYMCZYVFXFHM-UHFFFAOYSA-N 0 0 322.162 2.687 10 0 DFAERN Cc1cc(N)ccc1NC(=O)c1cncc(Br)c1 ZINC000020480818 182222405 /nfs/dbraw/zinc/22/24/05/182222405.db2.gz ONVVTIUATSKVRJ-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN Cc1c(N)cccc1NC(=O)c1cncc(Br)c1 ZINC000020480827 182222755 /nfs/dbraw/zinc/22/27/55/182222755.db2.gz DWHODESFNJXVIJ-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN Nc1ccc(Cl)c(S(=O)(=O)N2CCCCCCC2)c1 ZINC000020549327 182230212 /nfs/dbraw/zinc/23/02/12/182230212.db2.gz ZLLWFDARQUWKSZ-UHFFFAOYSA-N 0 0 302.827 2.877 10 0 DFAERN COCCN1C[C@@H](c2nc(-c3ccc(Cl)cc3)c[nH]2)CC1=O ZINC000020878192 182251403 /nfs/dbraw/zinc/25/14/03/182251403.db2.gz OXBQLHKSKRNDNW-LBPRGKRZSA-N 0 0 319.792 2.692 10 0 DFAERN C[NH+](C)CCCNCc1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000020875527 182251499 /nfs/dbraw/zinc/25/14/99/182251499.db2.gz QVYMDVNQKJHUDT-UHFFFAOYSA-N 0 0 302.374 2.686 10 0 DFAERN C[C@H](C(=O)Nc1c(Cl)cc(N)cc1Cl)N1CCCC1 ZINC000021010814 182260020 /nfs/dbraw/zinc/26/00/20/182260020.db2.gz DOJCYEFDNGBCNZ-MRVPVSSYSA-N 0 0 302.205 2.998 10 0 DFAERN CC[C@H](C(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccccc1 ZINC000021127324 182266075 /nfs/dbraw/zinc/26/60/75/182266075.db2.gz UHYLCKSSFBANLW-ZDUSSCGKSA-N 0 0 308.337 2.703 10 0 DFAERN CC(C)CCNC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O ZINC000021125579 182266215 /nfs/dbraw/zinc/26/62/15/182266215.db2.gz IBHLNWJWHUMOCJ-UHFFFAOYSA-N 0 0 316.401 2.715 10 0 DFAERN O=C(Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1)C1CC1 ZINC000021124927 182266324 /nfs/dbraw/zinc/26/63/24/182266324.db2.gz RDYLWFJSXJKQDH-UHFFFAOYSA-N 0 0 322.320 2.711 10 0 DFAERN COc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(N)c1 ZINC000021793191 182290074 /nfs/dbraw/zinc/29/00/74/182290074.db2.gz BXOMEIYIWCZNBM-UHFFFAOYSA-N 0 0 312.778 2.732 10 0 DFAERN CC[C@@H](C)NC(=O)c1ccc(-n2cnc3ccccc3c2=O)cc1 ZINC000021897659 182297258 /nfs/dbraw/zinc/29/72/58/182297258.db2.gz CHWRXRWOUZQUBJ-CYBMUJFWSA-N 0 0 321.380 2.914 10 0 DFAERN Cc1ccc2[nH]cc(CN(C)C(=O)Nc3nncs3)c2c1 ZINC000023251603 182354710 /nfs/dbraw/zinc/35/47/10/182354710.db2.gz NTFOZOMAFJQGCW-UHFFFAOYSA-N 0 0 301.375 2.992 10 0 DFAERN Cc1c[nH]c(SCc2nc3ncccn3c2Br)n1 ZINC000026504965 182443985 /nfs/dbraw/zinc/44/39/85/182443985.db2.gz DLWABQLWVVTKJS-UHFFFAOYSA-N 0 0 324.207 2.816 10 0 DFAERN COc1cccc(NC(=O)[C@@H](C)n2cc(Br)cn2)c1 ZINC000028224099 182512612 /nfs/dbraw/zinc/51/26/12/182512612.db2.gz GKDRXQZBAPBAPV-SECBINFHSA-N 0 0 324.178 2.854 10 0 DFAERN CCOC(=O)CN1N=C(/C=C\c2ccc(C)cc2)CCC1=O ZINC000033336583 182705734 /nfs/dbraw/zinc/70/57/34/182705734.db2.gz WKXLKYCKUWMZRX-HJWRWDBZSA-N 0 0 300.358 2.550 10 0 DFAERN CCOC(=O)c1cnc2c(C)c(Br)ccc2c1O ZINC000036075578 182794732 /nfs/dbraw/zinc/79/47/32/182794732.db2.gz HNKBNGWIOXRRSV-UHFFFAOYSA-N 0 0 310.147 2.776 10 0 DFAERN CCc1nc([C@H](N)c2cc(Br)ccc2F)no1 ZINC000036762695 182841550 /nfs/dbraw/zinc/84/15/50/182841550.db2.gz UWKRSLUSRWJFAG-SNVBAGLBSA-N 0 0 300.131 2.582 10 0 DFAERN O=C1Cc2ccccc2C(=O)N1c1ncc(Br)s1 ZINC000037437586 182893508 /nfs/dbraw/zinc/89/35/08/182893508.db2.gz XTIUSOXXMQOWKM-UHFFFAOYSA-N 0 0 323.171 2.635 10 0 DFAERN CCCN(CC(=O)OCC)C(=O)CSc1cccs1 ZINC000038020141 182966851 /nfs/dbraw/zinc/96/68/51/182966851.db2.gz LBRNEOYWKDQOIQ-UHFFFAOYSA-N 0 0 301.433 2.642 10 0 DFAERN Cc1ccc(N)cc1NC(=O)[C@@H](C)n1cc(Br)cn1 ZINC000038054048 182983517 /nfs/dbraw/zinc/98/35/17/182983517.db2.gz ACYTXUHGUDFRSA-SECBINFHSA-N 0 0 323.194 2.736 10 0 DFAERN COc1ccc(C(=O)Cn2cc(Br)cn2)cc1F ZINC000038054590 182983590 /nfs/dbraw/zinc/98/35/90/182983590.db2.gz KERDBNCGQCHUER-UHFFFAOYSA-N 0 0 313.126 2.676 10 0 DFAERN Cc1ncccc1C(=O)N1CCO[C@H](Cc2ccc(F)cc2)C1 ZINC000039500663 183019171 /nfs/dbraw/zinc/01/91/71/183019171.db2.gz SBWYGGGJRXZSRG-MRXNPFEDSA-N 0 0 314.360 2.613 10 0 DFAERN OCc1ccc(-c2cccc(I)c2)nc1 ZINC000039927626 183023139 /nfs/dbraw/zinc/02/31/39/183023139.db2.gz DDZCKRYRXMFGRO-UHFFFAOYSA-N 0 0 311.122 2.846 10 0 DFAERN Cc1ccc(NC(=O)c2cn(C)c3c(F)cccc3c2=O)nc1 ZINC000039963079 183025279 /nfs/dbraw/zinc/02/52/79/183025279.db2.gz JZFJBYMFQTXKQU-UHFFFAOYSA-N 0 0 311.316 2.633 10 0 DFAERN O=C(Cn1ccc(=O)c2cc(Cl)ccc21)Nc1cccnc1 ZINC000039963263 183025284 /nfs/dbraw/zinc/02/52/84/183025284.db2.gz RRJWXCIMOWVTNU-UHFFFAOYSA-N 0 0 313.744 2.689 10 0 DFAERN COc1ccc2ncc(C(=O)N3CCc4ccccc43)c(O)c2c1 ZINC000039962764 183025321 /nfs/dbraw/zinc/02/53/21/183025321.db2.gz HZOCKYVWCPYTIZ-UHFFFAOYSA-N 0 0 320.348 2.740 10 0 DFAERN COc1ccc(CCNC(=O)c2ccc3[nH]c(C)nc3c2)cc1 ZINC000040311850 183053283 /nfs/dbraw/zinc/05/32/83/183053283.db2.gz STBZBHPLWPYOGG-UHFFFAOYSA-N 0 0 309.369 2.852 10 0 DFAERN Nc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1N ZINC000040709417 183121264 /nfs/dbraw/zinc/12/12/64/183121264.db2.gz MEAWFYAJNZFXDO-UHFFFAOYSA-N 0 0 305.385 2.848 10 0 DFAERN COc1ccc(Nc2ncnc(Nc3cc(C)on3)c2N)cc1 ZINC000040681011 183117059 /nfs/dbraw/zinc/11/70/59/183117059.db2.gz YCCHXSWLAKFUNF-UHFFFAOYSA-N 0 0 312.333 2.851 10 0 DFAERN Cc1cc(Nc2ncnc(N3CCc4ccccc43)c2N)no1 ZINC000040680797 183117110 /nfs/dbraw/zinc/11/71/10/183117110.db2.gz GBFTXDYRRMWQKE-UHFFFAOYSA-N 0 0 308.345 2.793 10 0 DFAERN COc1ccc(C)cc1Nc1ncnc(-n2nc(C)cc2C)c1N ZINC000040684558 183117298 /nfs/dbraw/zinc/11/72/98/183117298.db2.gz OMNLQYJCLQDNAK-UHFFFAOYSA-N 0 0 324.388 2.922 10 0 DFAERN COc1cccc(Nc2ncnc(-n3nc(C)cc3C)c2N)c1 ZINC000040688156 183117981 /nfs/dbraw/zinc/11/79/81/183117981.db2.gz KHFGPJWTHJDBFT-UHFFFAOYSA-N 0 0 310.361 2.614 10 0 DFAERN CCCNc1ncnc(Nc2cccc(C(=O)OCC)c2)c1N ZINC000040707904 183121411 /nfs/dbraw/zinc/12/14/11/183121411.db2.gz DAQBJXMTKYMPEL-UHFFFAOYSA-N 0 0 315.377 2.801 10 0 DFAERN COc1ccc(Nc2ncnc(NC(C)C)c2N)c(OC)c1 ZINC000040708087 183120481 /nfs/dbraw/zinc/12/04/81/183120481.db2.gz FZMSWVBTYGEVRA-UHFFFAOYSA-N 0 0 303.366 2.640 10 0 DFAERN CCCNc1ncnc(Nc2ccc(NC(C)=O)cc2)c1N ZINC000040707900 183120629 /nfs/dbraw/zinc/12/06/29/183120629.db2.gz ZUWQNPQYOZPBLG-UHFFFAOYSA-N 0 0 300.366 2.583 10 0 DFAERN CCn1nc(Cc2ccc3c(c2)OCO3)c2ccccc2c1=O ZINC000040564335 183103246 /nfs/dbraw/zinc/10/32/46/183103246.db2.gz ONIRZRHBDGYZHS-UHFFFAOYSA-N 0 0 308.337 2.736 10 0 DFAERN CCCNc1ncnc(Nc2ccc(OC)cc2OC)c1N ZINC000040707689 183121122 /nfs/dbraw/zinc/12/11/22/183121122.db2.gz XSZMQQDHOHNOHF-UHFFFAOYSA-N 0 0 303.366 2.642 10 0 DFAERN CNc1ncnc(Nc2ncc(C(F)(F)F)cc2Cl)c1N ZINC000040707178 183121133 /nfs/dbraw/zinc/12/11/33/183121133.db2.gz UERMDWQUWUMBKB-UHFFFAOYSA-N 0 0 318.690 2.911 10 0 DFAERN CCN(CC)c1ncnc(Nc2ccc(OC)cc2OC)c1N ZINC000040723185 183124649 /nfs/dbraw/zinc/12/46/49/183124649.db2.gz QQCUAJCZVMEFFL-UHFFFAOYSA-N 0 0 317.393 2.666 10 0 DFAERN Nc1c(Nc2cccnc2)ncnc1Nc1ccc(Cl)cn1 ZINC000040759661 183130785 /nfs/dbraw/zinc/13/07/85/183130785.db2.gz GBPNDBVUJKKWPQ-UHFFFAOYSA-N 0 0 313.752 2.989 10 0 DFAERN O=C(NC(=S)Nc1ccc2c(c1)OCCO2)C1CCCCC1 ZINC000040898739 183147064 /nfs/dbraw/zinc/14/70/64/183147064.db2.gz OJCIJPDJCVXBKV-UHFFFAOYSA-N 0 0 320.414 2.851 10 0 DFAERN CCOc1ccc(CCC(=O)Nc2nnc(C)s2)cc1OC ZINC000040999989 183155353 /nfs/dbraw/zinc/15/53/53/183155353.db2.gz YTODXHPKCGSZKL-UHFFFAOYSA-N 0 0 321.402 2.825 10 0 DFAERN COC(=O)CCN(C)C(=O)c1cc(SC)ccc1Cl ZINC000042265674 183247532 /nfs/dbraw/zinc/24/75/32/183247532.db2.gz MJPAZLOKLPLQAN-UHFFFAOYSA-N 0 0 301.795 2.697 10 0 DFAERN CCN(C[C@@H](C)C(N)=S)C(=O)c1cc(Cl)ccc1F ZINC000042443154 183271253 /nfs/dbraw/zinc/27/12/53/183271253.db2.gz MTMFTCMSEICLIZ-MRVPVSSYSA-N 0 0 302.802 2.863 10 0 DFAERN CCC(CC)N(CCO)c1nc(Cl)c(C(=O)OC)s1 ZINC000042527446 183281214 /nfs/dbraw/zinc/28/12/14/183281214.db2.gz HFPDLDHGMSLOEF-UHFFFAOYSA-N 0 0 306.815 2.570 10 0 DFAERN CC[C@@H](C)N(CCOC)c1ncc(Br)cc1N ZINC000042578837 183286989 /nfs/dbraw/zinc/28/69/89/183286989.db2.gz LRGBYECXQWOBEO-SECBINFHSA-N 0 0 302.216 2.678 10 0 DFAERN O=C1CCCCC(=O)N1Cc1cc(Br)cs1 ZINC000043687452 183381476 /nfs/dbraw/zinc/38/14/76/183381476.db2.gz WDMBWJOGTAHVLC-UHFFFAOYSA-N 0 0 302.193 2.940 10 0 DFAERN O=c1c2c(nnn1Cc1ccccc1)N(c1ccccc1)NC2 ZINC000105974059 194175732 /nfs/dbraw/zinc/17/57/32/194175732.db2.gz DJTNOFZBRSYANF-CVEARBPZSA-N 0 0 305.341 2.844 10 0 DFAERN COc1ccc(C[C@@H](O)C[C@@H]2CCCO2)cc1Br ZINC000049598498 183746614 /nfs/dbraw/zinc/74/66/14/183746614.db2.gz FVMWZMQLJVOTPO-NEPJUHHUSA-N 0 0 315.207 2.930 10 0 DFAERN Cc1cc(N)nc(-c2cc3c(c(Br)c2)OCO3)n1 ZINC000050866386 183806651 /nfs/dbraw/zinc/80/66/51/183806651.db2.gz YZUDHGGIIVVWON-UHFFFAOYSA-N 0 0 308.135 2.525 10 0 DFAERN CN(C(=O)c1cc(Br)cnc1N)c1ccc(F)cc1 ZINC000050708090 183801574 /nfs/dbraw/zinc/80/15/74/183801574.db2.gz OYDJQUNYGKPGCW-UHFFFAOYSA-N 0 0 324.153 2.842 10 0 DFAERN C[C@H](NC(=O)c1ccnc(N)c1)c1cccc(Br)c1 ZINC000050707547 183801581 /nfs/dbraw/zinc/80/15/81/183801581.db2.gz MZQGHAFDIOFUHF-VIFPVBQESA-N 0 0 320.190 2.917 10 0 DFAERN CC[C@@H](CC(N)=S)NC(=O)c1ccc(Br)cc1 ZINC000054162415 183927116 /nfs/dbraw/zinc/92/71/16/183927116.db2.gz SPQNHXYKRFLJJO-JTQLQIEISA-N 0 0 315.236 2.634 10 0 DFAERN CCOC(=O)[C@@H]1CCCCN1c1nc2c(c(Cl)n1)CCC2 ZINC000057345639 184034196 /nfs/dbraw/zinc/03/41/96/184034196.db2.gz VIKIZJGSNCFMJZ-LBPRGKRZSA-N 0 0 309.797 2.541 10 0 DFAERN O=c1[nH]c(Nc2ccccc2Br)nc2c1CCC2 ZINC000057342985 184034230 /nfs/dbraw/zinc/03/42/30/184034230.db2.gz QJHPORAOQDPYQQ-UHFFFAOYSA-N 0 0 306.163 2.765 10 0 DFAERN Nc1cc(C(=O)OC[C@H]2CCCO2)c(Br)cc1F ZINC000061089488 184161269 /nfs/dbraw/zinc/16/12/69/184161269.db2.gz HKBGSQRYAFLBFQ-SSDOTTSWSA-N 0 0 318.142 2.506 10 0 DFAERN CC[C@@H](C)CNC(=O)c1cc(N)c(F)cc1Br ZINC000061089399 184161558 /nfs/dbraw/zinc/16/15/58/184161558.db2.gz KOXGHXXUEHVCCU-SSDOTTSWSA-N 0 0 303.175 2.946 10 0 DFAERN COc1ccc(NC(=O)c2ccc(Br)cn2)cc1N ZINC000061863933 184190343 /nfs/dbraw/zinc/19/03/43/184190343.db2.gz IEHKYNMDDSXKJH-UHFFFAOYSA-N 0 0 322.162 2.687 10 0 DFAERN Nc1ccc(NC(=O)c2ccc(Br)c(F)c2)cn1 ZINC000061680199 184181734 /nfs/dbraw/zinc/18/17/34/184181734.db2.gz SLOPPAOQLIEMEU-UHFFFAOYSA-N 0 0 310.126 2.818 10 0 DFAERN COc1ccc(C(=O)Nc2ccc(N)nc2)cc1Br ZINC000061680270 184182255 /nfs/dbraw/zinc/18/22/55/184182255.db2.gz DGPRASWYUWWMJR-UHFFFAOYSA-N 0 0 322.162 2.687 10 0 DFAERN Nc1ccc(NC(=O)c2ccc(F)cc2Br)cn1 ZINC000061680511 184182551 /nfs/dbraw/zinc/18/25/51/184182551.db2.gz KMDBFNPRGQTQEK-UHFFFAOYSA-N 0 0 310.126 2.818 10 0 DFAERN CS(=O)(=O)c1ccc(Sc2cc(Cl)ncn2)cc1 ZINC000063131443 184272159 /nfs/dbraw/zinc/27/21/59/184272159.db2.gz LRFBHHCUQZSZAL-UHFFFAOYSA-N 0 0 300.792 2.685 10 0 DFAERN CCC(=O)N1CCC(NC(=O)Nc2ccc(CC)cc2)CC1 ZINC000064548379 184299164 /nfs/dbraw/zinc/29/91/64/184299164.db2.gz ICNWGWZCHGYENY-UHFFFAOYSA-N 0 0 303.406 2.772 10 0 DFAERN Nc1cc(Br)c(Br)c2nsnc21 ZINC000064871507 184305168 /nfs/dbraw/zinc/30/51/68/184305168.db2.gz UUFALMSXHYOSQU-UHFFFAOYSA-N 0 0 308.986 2.799 10 0 DFAERN O=C(c1ccoc1)N1CCC[C@H](c2nncn2-c2ccccc2)C1 ZINC000065288077 184322857 /nfs/dbraw/zinc/32/28/57/184322857.db2.gz RJQWLMKHGIUXGA-AWEZNQCLSA-N 0 0 322.368 2.880 10 0 DFAERN CSCC[C@H](NC(C)=O)c1nnc(CCc2ccccc2)[nH]1 ZINC000065500245 184355545 /nfs/dbraw/zinc/35/55/45/184355545.db2.gz VPRSYWQSVCVTQT-AWEZNQCLSA-N 0 0 318.446 2.520 10 0 DFAERN CN(C)C(=O)c1cccc(NC(=O)CCc2ccccc2N)c1 ZINC000066153808 184393680 /nfs/dbraw/zinc/39/36/80/184393680.db2.gz KDGMHNSOCVGCCQ-UHFFFAOYSA-N 0 0 311.385 2.542 10 0 DFAERN Oc1ccc(I)cc1OC(F)(F)F ZINC000616578180 399486686 /nfs/dbraw/zinc/48/66/86/399486686.db2.gz MEQFDPAGKDPFQT-UHFFFAOYSA-N 0 0 304.005 2.895 10 0 DFAERN CCOC(=O)c1cccc([C@H]2COCCCN2C(=O)OCC)c1 ZINC000616599415 399487720 /nfs/dbraw/zinc/48/77/20/399487720.db2.gz KHZISKVIEZMWHN-OAHLLOKOSA-N 0 0 321.373 2.783 10 0 DFAERN CCOC(=O)N1CCOC[C@H](c2cccc3ccncc32)C1 ZINC000616593958 399487760 /nfs/dbraw/zinc/48/77/60/399487760.db2.gz MAIVPBISINDVEX-CQSZACIVSA-N 0 0 300.358 2.807 10 0 DFAERN CCOC(=O)N1CCO[C@@H](c2cnnc3ccccc32)CC1 ZINC000616594108 399487845 /nfs/dbraw/zinc/48/78/45/399487845.db2.gz OITMJXBDRYWBJV-OAHLLOKOSA-N 0 0 301.346 2.550 10 0 DFAERN O=S(=O)(c1ccccc1)N1CC[C@H](CCO)c2ccccc21 ZINC000616590226 399487992 /nfs/dbraw/zinc/48/79/92/399487992.db2.gz YDEZZTFHCPQHPE-CQSZACIVSA-N 0 0 317.410 2.752 10 0 DFAERN NC(=O)N1C[C@@H](c2cccc3nnccc32)Cc2ccccc21 ZINC000616590503 399488047 /nfs/dbraw/zinc/48/80/47/399488047.db2.gz WYKLLSCNKOUPFA-ZDUSSCGKSA-N 0 0 304.353 2.855 10 0 DFAERN CS(=O)(=O)N1CCCC[C@@H](c2cccc3cnccc32)C1 ZINC000616604921 399488382 /nfs/dbraw/zinc/48/83/82/399488382.db2.gz HDPNLBJTKLIGLZ-CQSZACIVSA-N 0 0 304.415 2.764 10 0 DFAERN CS(=O)(=O)N1CCCCC[C@@H]1c1ccc2nnccc2c1 ZINC000616625838 399491596 /nfs/dbraw/zinc/49/15/96/399491596.db2.gz ZQXNDKYYKOXGIZ-OAHLLOKOSA-N 0 0 305.403 2.507 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCC[C@@H](c2cnco2)CC1 ZINC000616627907 399491727 /nfs/dbraw/zinc/49/17/27/399491727.db2.gz LDIFVJASHXYZBL-CYBMUJFWSA-N 0 0 306.387 2.633 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H](c2cccc(C(N)=O)c2)C1 ZINC000616618946 399489908 /nfs/dbraw/zinc/48/99/08/399489908.db2.gz YTRDWHLASDYBEW-AWEZNQCLSA-N 0 0 304.390 2.900 10 0 DFAERN Nc1cccc([C@H]2CCCCN2S(=O)(=O)c2ccccc2)n1 ZINC000616615708 399490058 /nfs/dbraw/zinc/49/00/58/399490058.db2.gz VIBBZXMDXCBTRO-OAHLLOKOSA-N 0 0 317.414 2.580 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCC(OC(F)(F)F)CC1 ZINC000616620322 399490087 /nfs/dbraw/zinc/49/00/87/399490087.db2.gz VUOZSHQCVBCYMS-UHFFFAOYSA-N 0 0 312.332 2.512 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](c2ccc(C(N)=O)cc2)C1 ZINC000616618720 399490109 /nfs/dbraw/zinc/49/01/09/399490109.db2.gz TXOPWSRTQXBGLW-CQSZACIVSA-N 0 0 304.390 2.900 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCC[C@@H]1c1cccnn1 ZINC000616615299 399490368 /nfs/dbraw/zinc/49/03/68/399490368.db2.gz VAFZJAWOFCHTFX-CQSZACIVSA-N 0 0 306.410 2.528 10 0 DFAERN CC(C)(C)OC(=O)N1CCCO[C@@H](c2ccc(CO)cc2)C1 ZINC000616651681 399494113 /nfs/dbraw/zinc/49/41/13/399494113.db2.gz QFGKCSZZKMIUFK-OAHLLOKOSA-N 0 0 307.390 2.877 10 0 DFAERN CCOC(=O)N1CCOC[C@H](c2cc3ccccc3cn2)C1 ZINC000616658359 399495255 /nfs/dbraw/zinc/49/52/55/399495255.db2.gz LLFMBYAUZSSSRB-OAHLLOKOSA-N 0 0 300.358 2.807 10 0 DFAERN CCOC(=O)N1CCOC[C@@H](c2ccc3ncccc3c2)C1 ZINC000616659652 399495568 /nfs/dbraw/zinc/49/55/68/399495568.db2.gz CTCNTRWFIVTSBS-HNNXBMFYSA-N 0 0 300.358 2.807 10 0 DFAERN CCOC(=O)c1cccc([C@@H]2CCN(C(=O)OCC)CCO2)c1 ZINC000616664151 399495726 /nfs/dbraw/zinc/49/57/26/399495726.db2.gz PBRIKCBMCGDLKU-HNNXBMFYSA-N 0 0 321.373 2.783 10 0 DFAERN CS(=O)(=O)N1CC[C@@H](c2ccccc2N)c2ccccc21 ZINC000616677266 399497657 /nfs/dbraw/zinc/49/76/57/399497657.db2.gz YULKHKXOLHDSBT-LBPRGKRZSA-N 0 0 302.399 2.570 10 0 DFAERN CCOC(=O)c1ccccc1[C@@H]1c2ccccc2CCN1C(N)=O ZINC000616679127 399497895 /nfs/dbraw/zinc/49/78/95/399497895.db2.gz CZHVXZDVNZVZJB-KRWDZBQOSA-N 0 0 324.380 2.890 10 0 DFAERN CC(C)(C)OC(=O)N1c2ccccc2NC[C@H]1c1conn1 ZINC000616684393 399498118 /nfs/dbraw/zinc/49/81/18/399498118.db2.gz RDQGCRULDHZLSY-ZDUSSCGKSA-N 0 0 302.334 2.978 10 0 DFAERN NS(=O)(=O)N1C[C@@H](c2ccccc2Cl)Nc2ccccc21 ZINC000616680844 399498153 /nfs/dbraw/zinc/49/81/53/399498153.db2.gz PPUHYUKXWGWOOR-ZDUSSCGKSA-N 0 0 323.805 2.517 10 0 DFAERN CS(=O)(=O)N1C[C@@H](c2cccc(F)c2)Nc2ccccc21 ZINC000616680675 399498194 /nfs/dbraw/zinc/49/81/94/399498194.db2.gz OELCRPYYUNOODU-AWEZNQCLSA-N 0 0 306.362 2.759 10 0 DFAERN CC(C)(C)OC(=O)N1CCCOC[C@@H]1c1ccccc1CCO ZINC000616647379 399494593 /nfs/dbraw/zinc/49/45/93/399494593.db2.gz VOQQQIJYYXWHSN-MRXNPFEDSA-N 0 0 321.417 2.920 10 0 DFAERN COC(=O)N1c2ccccc2NC[C@@H]1c1cccc(CCO)c1 ZINC000616692473 399499892 /nfs/dbraw/zinc/49/98/92/399499892.db2.gz SCKBGBGCTRLQGZ-QGZVFWFLSA-N 0 0 312.369 2.961 10 0 DFAERN NC(=O)N1c2ccccc2NC[C@H]1c1cccc2ccnnc21 ZINC000616685350 399498910 /nfs/dbraw/zinc/49/89/10/399498910.db2.gz SNDSZQDUISQJGC-HNNXBMFYSA-N 0 0 305.341 2.682 10 0 DFAERN C[C@]12C[C@H](O)[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@H]1CCC2=O ZINC000247656165 257118198 /nfs/dbraw/zinc/11/81/98/257118198.db2.gz PIXFHVWJOVNKQK-UOUMURJOSA-N 0 0 306.446 2.930 10 0 DFAERN Cc1cc(NC(=O)N2CCC[C@@H](c3nccs3)C2)nn1C ZINC000123118140 195545222 /nfs/dbraw/zinc/54/52/22/195545222.db2.gz VFUQZRJZBLYHTG-LLVKDONJSA-N 0 0 305.407 2.597 10 0 DFAERN Cc1ccc(CS(=O)(=O)Nc2ccc3c(c2)ncn3C)cc1 ZINC000074837739 145193786 /nfs/dbraw/zinc/19/37/86/145193786.db2.gz CUNGLVBUNJZXJG-UHFFFAOYSA-N 0 0 315.398 2.824 10 0 DFAERN O=C(NCc1ccccn1)N1CCC[C@@H](c2nccs2)C1 ZINC000172219510 145296376 /nfs/dbraw/zinc/29/63/76/145296376.db2.gz CJIRUUFJCJQCTI-GFCCVEGCSA-N 0 0 302.403 2.627 10 0 DFAERN Nc1ncc(C[N@@H+]2CCC[C@H]2COc2ccc(F)cc2)s1 ZINC000261696328 146260636 /nfs/dbraw/zinc/26/06/36/146260636.db2.gz SLCYCMHQRFMGJT-LBPRGKRZSA-N 0 0 307.394 2.908 10 0 DFAERN Nc1cccc2c1CCCN2Cc1nc(CC(F)(F)F)no1 ZINC000261729293 146266671 /nfs/dbraw/zinc/26/66/71/146266671.db2.gz GZGRWXXOLZUOCO-UHFFFAOYSA-N 0 0 312.295 2.709 10 0 DFAERN C[C@H]1CCc2ccccc2N1CCc1nc(C2([NH3+])CCC2)no1 ZINC000261886916 146294381 /nfs/dbraw/zinc/29/43/81/146294381.db2.gz XAJUQAVDMXEUDE-ZDUSSCGKSA-N 0 0 312.417 2.791 10 0 DFAERN C[C@@H](C1CC1)N(C(=O)CN1CCCc2c(N)cccc21)C1CC1 ZINC000261906113 146298993 /nfs/dbraw/zinc/29/89/93/146298993.db2.gz XDJIOEXMHDKFED-ZDUSSCGKSA-N 0 0 313.445 2.811 10 0 DFAERN C[C@@H]1CCC[C@@H](C)N1C(=O)CN1CCCc2c(N)cccc21 ZINC000261940182 146306006 /nfs/dbraw/zinc/30/60/06/146306006.db2.gz KZRVWUUQJRNIDJ-ZIAGYGMSSA-N 0 0 301.434 2.811 10 0 DFAERN COc1ccc(N2C(=O)[C@H](OC(C)=O)[C@H]2c2ccccc2)cc1 ZINC000005857710 286324970 /nfs/dbraw/zinc/32/49/70/286324970.db2.gz YWTCDTFWPNSBIU-IAGOWNOFSA-N 0 0 311.337 2.715 10 0 DFAERN COc1ccc(CNC(=O)Cn2ncc3ccc(C)cc32)cc1 ZINC000002908315 425607295 /nfs/dbraw/zinc/60/72/95/425607295.db2.gz YAWBORJMGFQWIP-UHFFFAOYSA-N 0 0 309.369 2.670 10 0 DFAERN CCOC(=O)c1ccccc1NC(=O)c1ccc2[nH]cnc2c1 ZINC000007984597 425657806 /nfs/dbraw/zinc/65/78/06/425657806.db2.gz JFCKSQZBZHLVIS-UHFFFAOYSA-N 0 0 309.325 2.992 10 0 DFAERN Cc1[nH]c2c(C(=O)[O-])cccc2c(=O)c1C[NH+]1CCCCC1 ZINC000008713876 425674664 /nfs/dbraw/zinc/67/46/64/425674664.db2.gz USACLLKXWKSFQG-UHFFFAOYSA-N 0 0 300.358 2.933 10 0 DFAERN COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(OC)c1 ZINC000014505616 425773460 /nfs/dbraw/zinc/77/34/60/425773460.db2.gz VFHSXDLCCBWTTJ-UHFFFAOYSA-N 0 0 302.326 2.931 10 0 DFAERN O=c1c2ccccc2c(-c2ccccc2)nn1CCn1ccnc1 ZINC000013600454 425757194 /nfs/dbraw/zinc/75/71/94/425757194.db2.gz IFJVWAVGCPYWJE-UHFFFAOYSA-N 0 0 316.364 2.960 10 0 DFAERN O[C@@](c1ccc(Br)cc1)(c1cncnc1)C1CC1 ZINC000028768932 425822106 /nfs/dbraw/zinc/82/21/06/425822106.db2.gz SGXIWKLQNYDIKD-AWEZNQCLSA-N 0 0 305.175 2.885 10 0 DFAERN O=S(=O)(c1ccccc1)[C@@H]1CCN(Cc2ccccc2)C1 ZINC000036451624 425845891 /nfs/dbraw/zinc/84/58/91/425845891.db2.gz OTTOUOKAVIJSMY-QGZVFWFLSA-N 0 0 301.411 2.735 10 0 DFAERN Cc1ccc(N2CC[C@@H](C(=O)NCC(C)C)C2=O)c(Cl)c1 ZINC000037571413 425848748 /nfs/dbraw/zinc/84/87/48/425848748.db2.gz PIFNITHXZKGLOQ-LBPRGKRZSA-N 0 0 308.809 2.774 10 0 DFAERN Brc1[nH]nc2c1cccc2I ZINC000040448374 425851445 /nfs/dbraw/zinc/85/14/45/425851445.db2.gz CSVJSYJEYYTJPV-UHFFFAOYSA-N 0 0 322.931 2.930 10 0 DFAERN COc1cc(I)cc(C=O)c1OC(C)C ZINC000044601812 425857053 /nfs/dbraw/zinc/85/70/53/425857053.db2.gz SMVOUQXDHRMKIS-UHFFFAOYSA-N 0 0 320.126 2.900 10 0 DFAERN Cc1nc(C[C@@H]2CCCN(C(=O)N[C@H]3CC[C@H](C)C3)C2)no1 ZINC000333006993 268368991 /nfs/dbraw/zinc/36/89/91/268368991.db2.gz AGIDKQIYVYDOMF-UBHSHLNASA-N 0 0 306.410 2.531 10 0 DFAERN Cc1ncsc1CNC(=O)NC1CCC2(CCOCC2)CC1 ZINC000333019257 268369656 /nfs/dbraw/zinc/36/96/56/268369656.db2.gz DBWGWYFHIZXWPH-UHFFFAOYSA-N 0 0 323.462 2.990 10 0 DFAERN CC(C)c1nnc2n1CCN(C(=O)[C@H]1CC13CCCC3)[C@H]2C ZINC000333041874 268370429 /nfs/dbraw/zinc/37/04/29/268370429.db2.gz JPLMBRDTHIFXCC-QWHCGFSZSA-N 0 0 302.422 2.885 10 0 DFAERN Cc1nc(C(C)C)oc1CSc1nnnn1CC(F)(F)F ZINC000333044704 268370478 /nfs/dbraw/zinc/37/04/78/268370478.db2.gz KFIYARCZPAEOEM-UHFFFAOYSA-N 0 0 321.328 2.948 10 0 DFAERN CC(C)[C@@H]1C(=O)NCCN1C(=O)Nc1ccc(F)c(C2CC2)c1 ZINC000333046194 268370897 /nfs/dbraw/zinc/37/08/97/268370897.db2.gz KKUKHQIPPXAMHP-OAHLLOKOSA-N 0 0 319.380 2.691 10 0 DFAERN Cc1nc2c(nccc2C(=O)N[C@H]2CCO[C@@H](CC(C)C)C2)[nH]1 ZINC000333222510 268383657 /nfs/dbraw/zinc/38/36/57/268383657.db2.gz DYCWNZNKHBYXPH-STQMWFEESA-N 0 0 316.405 2.590 10 0 DFAERN CC[C@H]1CN(C(=O)NC2CCC3(CCOCC3)CC2)CCO1 ZINC000333340500 268392943 /nfs/dbraw/zinc/39/29/43/268392943.db2.gz STAQXQNQKMSFIC-HNNXBMFYSA-N 0 0 310.438 2.546 10 0 DFAERN CN(C(=O)N[C@H](C1CCOCC1)C1(CO)CCC1)C1CCCC1 ZINC000333401110 268395611 /nfs/dbraw/zinc/39/56/11/268395611.db2.gz FPXHDWIMLSWBJQ-MRXNPFEDSA-N 0 0 324.465 2.528 10 0 DFAERN O=C(Cc1ccc(-n2cnnc2)cc1)N1CCC[C@H]2CCCC[C@H]21 ZINC000333415017 268396627 /nfs/dbraw/zinc/39/66/27/268396627.db2.gz HYKAZDJLCMNVRM-SJLPKXTDSA-N 0 0 324.428 2.991 10 0 DFAERN O=C(Nc1ccc2cc[nH]c2c1)N1CCC(Cn2cncn2)CC1 ZINC000333476371 268399078 /nfs/dbraw/zinc/39/90/78/268399078.db2.gz RTNIPUPRKGLYPM-UHFFFAOYSA-N 0 0 324.388 2.704 10 0 DFAERN CC(C)[C@@H]1N(C(=O)Nc2cccc3c2OCO3)C[C@]12CCCO2 ZINC000333546778 268403316 /nfs/dbraw/zinc/40/33/16/268403316.db2.gz TUVUEAPSQRMPPD-DOTOQJQBSA-N 0 0 318.373 2.837 10 0 DFAERN O=C(c1cc(O)ccc1F)N1CC[C@@H](O)[C@H](C2CCCC2)C1 ZINC000333683470 268411516 /nfs/dbraw/zinc/41/15/16/268411516.db2.gz BPYIZUOIIQOUPA-GOEBONIOSA-N 0 0 307.365 2.545 10 0 DFAERN CN(C)c1nc2ccc(NC(=O)C[C@@H]3CCCCO3)cc2o1 ZINC000158910308 425949401 /nfs/dbraw/zinc/94/94/01/425949401.db2.gz HRVVCHZQSYTLBE-LBPRGKRZSA-N 0 0 303.362 2.792 10 0 DFAERN O=C(C[C@@H]1Sc2ccccc2NC1=O)N[C@H]1C=CCCC1 ZINC000134633398 426190978 /nfs/dbraw/zinc/19/09/78/426190978.db2.gz WGQSBFHSUMCNJQ-FZMZJTMJSA-N 0 0 302.399 2.714 10 0 DFAERN O=C(c1cnc2ccccn12)C(F)(F)[C@H](O)c1ccccc1 ZINC000089201121 426282267 /nfs/dbraw/zinc/28/22/67/426282267.db2.gz NEYGXXSFDUJFKM-CQSZACIVSA-N 0 0 302.280 2.886 10 0 DFAERN C[C@@H]1CC(=O)CC[C@H]1C(=O)Nc1ccc2nc(N(C)C)oc2c1 ZINC000153747428 426402790 /nfs/dbraw/zinc/40/27/90/426402790.db2.gz PEEUSVCBKULWRZ-ZWNOBZJWSA-N 0 0 315.373 2.838 10 0 DFAERN CN(c1ncccc1O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000095074077 426362473 /nfs/dbraw/zinc/36/24/73/426362473.db2.gz BFQFUWTWKQTUQE-GFCCVEGCSA-N 0 0 307.394 2.623 10 0 DFAERN CSc1nccc(N(C)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)n1 ZINC000095076685 426362992 /nfs/dbraw/zinc/36/29/92/426362992.db2.gz ULWYUJUBEKONAG-LLVKDONJSA-N 0 0 324.450 2.644 10 0 DFAERN CC(C)(C)OC(=O)N1CCC([S@](=O)Cc2cccnc2)CC1 ZINC000095083686 426363074 /nfs/dbraw/zinc/36/30/74/426363074.db2.gz MVTGWJRKDGWCCX-QFIPXVFZSA-N 0 0 324.446 2.730 10 0 DFAERN CSc1nccc(N2CC[C@H](CNC(=O)OC(C)(C)C)C2)n1 ZINC000095076700 426363542 /nfs/dbraw/zinc/36/35/42/426363542.db2.gz LJAHATVUUVNTIS-LLVKDONJSA-N 0 0 324.450 2.550 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1C[S@](=O)Cc1ccccn1 ZINC000095086123 426364448 /nfs/dbraw/zinc/36/44/48/426364448.db2.gz NLDOHEANMLBPIQ-PEBXRYMYSA-N 0 0 324.446 2.730 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](COc2nccc(Cl)n2)C1 ZINC000095084031 426364571 /nfs/dbraw/zinc/36/45/71/426364571.db2.gz KQEUFXQYBUAJNH-JTQLQIEISA-N 0 0 313.785 2.766 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H](Oc2ccnc(Cl)n2)C1 ZINC000095084489 426364627 /nfs/dbraw/zinc/36/46/27/426364627.db2.gz MWXGBSNJULXWJU-JTQLQIEISA-N 0 0 313.785 2.908 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]([S@](=O)Cc2ccncc2)C1 ZINC000095084993 426364648 /nfs/dbraw/zinc/36/46/48/426364648.db2.gz JSABGXMZHJDIBT-PEBXRYMYSA-N 0 0 324.446 2.730 10 0 DFAERN CC(C)(C)OC(=O)NC[C@H]1CCCN1c1ccnc(Cl)n1 ZINC000095087643 426364652 /nfs/dbraw/zinc/36/46/52/426364652.db2.gz FZZXAJSYSSUPFB-SNVBAGLBSA-N 0 0 312.801 2.624 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](C[S@](=O)Cc2ccncc2)C1 ZINC000095084430 426364798 /nfs/dbraw/zinc/36/47/98/426364798.db2.gz LXMXGOWRIVLWSA-PEBXRYMYSA-N 0 0 324.446 2.587 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]([S@@](=O)c2nccs2)C1 ZINC000095084951 426364845 /nfs/dbraw/zinc/36/48/45/426364845.db2.gz MFRNJWYWRHBSCJ-SBKAZYGRSA-N 0 0 316.448 2.650 10 0 DFAERN Cc1ccc([S@](=O)C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)nc1 ZINC000095090125 426365258 /nfs/dbraw/zinc/36/52/58/426365258.db2.gz CVHASUBMRQXDQV-DMZKTXOQSA-N 0 0 324.446 2.755 10 0 DFAERN CC(C)(C)OC(=O)NC[C@H]1CCN(CC(=O)c2cccs2)C1 ZINC000095087829 426365315 /nfs/dbraw/zinc/36/53/15/426365315.db2.gz OKPVGJJKAFLAAW-GFCCVEGCSA-N 0 0 324.446 2.777 10 0 DFAERN C[C@@H](OC[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1cnccn1 ZINC000095089422 426365769 /nfs/dbraw/zinc/36/57/69/426365769.db2.gz OAHXXYFOEBHBMW-CHWSQXEVSA-N 0 0 307.394 2.811 10 0 DFAERN C[C@@H]1CN(c2nccc(Cl)n2)CCN1C(=O)OC(C)(C)C ZINC000095090722 426365779 /nfs/dbraw/zinc/36/57/79/426365779.db2.gz OBTICFWMZWRNPC-SNVBAGLBSA-N 0 0 312.801 2.576 10 0 DFAERN CC(C)(C)NC(=O)OC[C@@H]1CN(c2cccc(F)c2)C(=O)O1 ZINC000095936490 426374719 /nfs/dbraw/zinc/37/47/19/426374719.db2.gz YEOAGLVHKBTCBH-LBPRGKRZSA-N 0 0 310.325 2.676 10 0 DFAERN CCOC(=O)[C@]1(CC(F)(F)F)COC(c2ccccc2)=N1 ZINC000095930699 426375287 /nfs/dbraw/zinc/37/52/87/426375287.db2.gz DXPZJELCVSOLSH-ZDUSSCGKSA-N 0 0 301.264 2.718 10 0 DFAERN CC(C)CNc1nc(Cl)cnc1I ZINC000095933508 426375393 /nfs/dbraw/zinc/37/53/93/426375393.db2.gz OMHOQOZXYOFDPF-UHFFFAOYSA-N 0 0 311.554 2.803 10 0 DFAERN CCNc1cccnc1N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000095935421 426375515 /nfs/dbraw/zinc/37/55/15/426375515.db2.gz MLMFCRUWVHXHIL-UHFFFAOYSA-N 0 0 306.410 2.571 10 0 DFAERN O=C(O[C@H]1OC(=O)C(Cl)=C1Nc1ccccc1)c1ccco1 ZINC000100706716 426483181 /nfs/dbraw/zinc/48/31/81/426483181.db2.gz KFFZPLHGULDYCU-HNNXBMFYSA-N 0 0 319.700 2.882 10 0 DFAERN COc1ccc(COC[C@H](CO)OCc2ccccc2)cc1 ZINC000196227930 426542583 /nfs/dbraw/zinc/54/25/83/426542583.db2.gz SLBYTJOUKSGMNL-SFHVURJKSA-N 0 0 302.370 2.790 10 0 DFAERN Cc1ccc(-c2cccc(C[S@](=O)CC(N)=O)c2)cc1C ZINC000219710886 426574195 /nfs/dbraw/zinc/57/41/95/426574195.db2.gz BWBCPMZVNKNFQN-NRFANRHFSA-N 0 0 301.411 2.704 10 0 DFAERN C[C@H]1CN(C(=O)c2ccc(-c3ccccc3N)o2)C[C@H](C)O1 ZINC000226301230 426617983 /nfs/dbraw/zinc/61/79/83/426617983.db2.gz POCVCQDTEDEQMO-RYUDHWBXSA-N 0 0 300.358 2.778 10 0 DFAERN C[C@H]1CN(C(=O)c2ccc(-c3cccc(N)c3)o2)C[C@H](C)O1 ZINC000226301053 426618360 /nfs/dbraw/zinc/61/83/60/426618360.db2.gz FHPYEFODRWTCTD-RYUDHWBXSA-N 0 0 300.358 2.778 10 0 DFAERN C[C@@H]1CN(C(=O)c2ccc(-c3cccc(N)c3)o2)C[C@H](C)O1 ZINC000226301047 426618661 /nfs/dbraw/zinc/61/86/61/426618661.db2.gz FHPYEFODRWTCTD-TXEJJXNPSA-N 0 0 300.358 2.778 10 0 DFAERN COC1CCC(NC(=O)N2C[C@]3(CCCO3)[C@@H]2C(C)C)CC1 ZINC000333623046 271381160 /nfs/dbraw/zinc/38/11/60/271381160.db2.gz PWRPGZWLCGDTBH-UMPYDWHISA-N 0 0 310.438 2.543 10 0 DFAERN CC(C)(CC(F)F)c1nc([C@@H]2CN3CCC[C@@H]3CO2)no1 ZINC000333740933 271388281 /nfs/dbraw/zinc/38/82/81/271388281.db2.gz XPJCQWPKCVRKAZ-ZJUUUORDSA-N 0 0 301.337 2.538 10 0 DFAERN O[C@@H](C[C@H]1c2c(cccc2F)-c2cncn21)[C@@H]1CC[C@@H](O)CC1 ZINC000253387953 427200401 /nfs/dbraw/zinc/20/04/01/427200401.db2.gz YGACXVRLDHEXKY-HJXMPXNTSA-N 0 0 316.376 2.894 10 0 DFAERN CCOC(=O)Cc1cc(OC)cc(Br)c1OC ZINC000260938309 427336506 /nfs/dbraw/zinc/33/65/06/427336506.db2.gz NBKIDXUMCGINOQ-UHFFFAOYSA-N 0 0 303.152 2.572 10 0 DFAERN CN1CC[NH2+]C[C@@H]1c1noc(/C=C/c2ccc(Cl)s2)n1 ZINC000263263918 427449403 /nfs/dbraw/zinc/44/94/03/427449403.db2.gz RHOIMLUYYMCBOW-RXNUUUNCSA-N 0 0 310.810 2.531 10 0 DFAERN CCc1ccc([C@@H](C)Cc2nc([C@H]3C[NH2+]CCN3C)no2)cc1 ZINC000263270654 427450032 /nfs/dbraw/zinc/45/00/32/427450032.db2.gz SCRCLBDAXPQTKE-XJKSGUPXSA-N 0 0 314.433 2.554 10 0 DFAERN CCOc1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1 ZINC000000495489 276372180 /nfs/dbraw/zinc/37/21/80/276372180.db2.gz AQEKLENTVITNAM-LFIBNONCSA-N 0 0 322.389 2.856 10 0 DFAERN COC(=O)Cc1c(N)cc(C(F)(F)F)cc1OC(F)(F)F ZINC000575638497 430087672 /nfs/dbraw/zinc/08/76/72/430087672.db2.gz UMHPJCSCWVLMKI-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN O=Cc1cc(OC(F)F)cc(I)c1F ZINC000575658746 430088067 /nfs/dbraw/zinc/08/80/67/430088067.db2.gz IFEJBPBOVGLQQA-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN OCc1c(F)ccc(I)c1OC(F)F ZINC000575659870 430088553 /nfs/dbraw/zinc/08/85/53/430088553.db2.gz STCDBDRLUPMVHB-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN OCc1ccc(F)c(I)c1OC(F)F ZINC000575659256 430088790 /nfs/dbraw/zinc/08/87/90/430088790.db2.gz KOABUDZDGSPNAH-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN Cc1c(O)c(I)ccc1OC(F)F ZINC000575663607 430090445 /nfs/dbraw/zinc/09/04/45/430090445.db2.gz CXXJUZQKXHDMGN-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN NS(=O)(=O)c1c(Cl)c(Br)ccc1C(F)F ZINC000575676676 430091215 /nfs/dbraw/zinc/09/12/15/430091215.db2.gz PWUQNEJPBPNWKE-UHFFFAOYSA-N 0 0 320.542 2.688 10 0 DFAERN NC(=O)c1ccc(Cl)c(Br)c1OC(F)F ZINC000575675183 430091577 /nfs/dbraw/zinc/09/15/77/430091577.db2.gz DCMULUMKMSRKBG-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN NC(=O)c1ccc(Cl)c(OC(F)F)c1Br ZINC000575676512 430091617 /nfs/dbraw/zinc/09/16/17/430091617.db2.gz KGYLWVPBBHOYBX-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN CCc1cc(Br)cc(Br)c1C(N)=O ZINC000575693598 430093023 /nfs/dbraw/zinc/09/30/23/430093023.db2.gz BVYKDYHJRGRFSK-UHFFFAOYSA-N 0 0 306.985 2.873 10 0 DFAERN CCc1c(Br)ccc(Br)c1C(N)=O ZINC000575694029 430093409 /nfs/dbraw/zinc/09/34/09/430093409.db2.gz HMQOBVAIOUYNAN-UHFFFAOYSA-N 0 0 306.985 2.873 10 0 DFAERN CCOc1c(CC)cc(I)cc1CO ZINC000575697032 430093996 /nfs/dbraw/zinc/09/39/96/430093996.db2.gz SMCWCSLVVIMMCL-UHFFFAOYSA-N 0 0 306.143 2.745 10 0 DFAERN CCOC(=O)Cc1cc(Br)c(OCC)cc1OC ZINC000575699222 430094568 /nfs/dbraw/zinc/09/45/68/430094568.db2.gz IEKCOYZKCVDOHK-UHFFFAOYSA-N 0 0 317.179 2.962 10 0 DFAERN CCOC(=O)Cc1cc(Br)cc(O)c1OCC ZINC000575699201 430094623 /nfs/dbraw/zinc/09/46/23/430094623.db2.gz IBABRTNFACCEDT-UHFFFAOYSA-N 0 0 303.152 2.659 10 0 DFAERN CCOC(=O)Cc1c(OC)cc(Br)cc1OCC ZINC000575699379 430094766 /nfs/dbraw/zinc/09/47/66/430094766.db2.gz KRCYQPZSMZHWSS-UHFFFAOYSA-N 0 0 317.179 2.962 10 0 DFAERN CCOC(=O)Cc1cc(OCC)cc(OC)c1Br ZINC000575700619 430095895 /nfs/dbraw/zinc/09/58/95/430095895.db2.gz TYJGUEPHQMSPHQ-UHFFFAOYSA-N 0 0 317.179 2.962 10 0 DFAERN CCc1cc(I)c(SC)cc1C(N)=O ZINC000575704947 430096119 /nfs/dbraw/zinc/09/61/19/430096119.db2.gz CUSAXSHPEMFGEQ-UHFFFAOYSA-N 0 0 321.183 2.674 10 0 DFAERN CCOC(=O)Cc1c(N)cc(OC(F)F)cc1C(F)(F)F ZINC000575723482 430096600 /nfs/dbraw/zinc/09/66/00/430096600.db2.gz BJWOQYYSNVENSA-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN COC(=O)c1cc(Cl)c(I)cc1F ZINC000575712563 430096942 /nfs/dbraw/zinc/09/69/42/430096942.db2.gz KCYGUTMSQLOERE-UHFFFAOYSA-N 0 0 314.481 2.870 10 0 DFAERN COc1c(N)cc(C(F)(F)F)cc1I ZINC000575727536 430097011 /nfs/dbraw/zinc/09/70/11/430097011.db2.gz GKBCIOKRPGVPHS-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN CCOc1cc(I)c(OCC)cc1N ZINC000575721906 430097043 /nfs/dbraw/zinc/09/70/43/430097043.db2.gz ZTSUJSZDUSOUKA-UHFFFAOYSA-N 0 0 307.131 2.671 10 0 DFAERN COC(=O)c1c(F)c(Cl)ccc1I ZINC000575712820 430097198 /nfs/dbraw/zinc/09/71/98/430097198.db2.gz NNQNDPXSOOTOFD-UHFFFAOYSA-N 0 0 314.481 2.870 10 0 DFAERN COC(=O)Cc1cc(C)c(C)cc1I ZINC000575713913 430097233 /nfs/dbraw/zinc/09/72/33/430097233.db2.gz KNOXIZJGRJCNHZ-UHFFFAOYSA-N 0 0 304.127 2.624 10 0 DFAERN COC(=O)c1c(I)ccc(F)c1Cl ZINC000575712161 430097442 /nfs/dbraw/zinc/09/74/42/430097442.db2.gz DMZQSXDKYQNBRA-UHFFFAOYSA-N 0 0 314.481 2.870 10 0 DFAERN COc1c(N)ccc(C(F)(F)F)c1I ZINC000575726958 430097515 /nfs/dbraw/zinc/09/75/15/430097515.db2.gz AMLNUVQWKKBLSA-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN COC(=O)Cc1c(C)c(I)ccc1Cl ZINC000575712629 430097552 /nfs/dbraw/zinc/09/75/52/430097552.db2.gz HPDJHRAQLHCDEW-UHFFFAOYSA-N 0 0 324.545 2.969 10 0 DFAERN Cc1cnc(CCNC(=O)c2ccoc2)n1Cc1ccccc1 ZINC000575317651 430078960 /nfs/dbraw/zinc/07/89/60/430078960.db2.gz UMADWTHUYXDHCA-UHFFFAOYSA-N 0 0 309.369 2.805 10 0 DFAERN COC(=O)c1cc(OC(F)(F)F)cc(Br)c1N ZINC000575381488 430079489 /nfs/dbraw/zinc/07/94/89/430079489.db2.gz XRXNNZUOBPREFB-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN CCOC(=O)c1cc(Br)nc(OC(F)(F)F)c1 ZINC000575373693 430080264 /nfs/dbraw/zinc/08/02/64/430080264.db2.gz CXXNAAIPNHDINL-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN CCOC(=O)c1cc(Br)ncc1OC(F)(F)F ZINC000575373750 430080400 /nfs/dbraw/zinc/08/04/00/430080400.db2.gz SONNYNOMHAJFEI-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN O=C(CC1CCCCC1)N1CCC(F)(C(=O)N2CCCC2)CC1 ZINC000575554251 430085038 /nfs/dbraw/zinc/08/50/38/430085038.db2.gz DTXSYJHYMZYOQX-UHFFFAOYSA-N 0 0 324.440 2.910 10 0 DFAERN CCOc1cc(OC)cc(I)c1C#N ZINC000575647681 430086955 /nfs/dbraw/zinc/08/69/55/430086955.db2.gz SOUGWWHXJYAIIT-UHFFFAOYSA-N 0 0 303.099 2.570 10 0 DFAERN N#Cc1cc(C=O)c(C(F)F)cc1I ZINC000575642405 430087092 /nfs/dbraw/zinc/08/70/92/430087092.db2.gz AYGJCJILGSBNLQ-UHFFFAOYSA-N 0 0 307.037 2.913 10 0 DFAERN CCOc1c(C#N)cc(I)cc1C(C)=O ZINC000575645889 430087369 /nfs/dbraw/zinc/08/73/69/430087369.db2.gz KWDYADZXTKPGEB-UHFFFAOYSA-N 0 0 315.110 2.764 10 0 DFAERN COC(=O)c1cc(OC(F)(F)F)cc(C(F)(F)F)c1N ZINC000575637693 430087373 /nfs/dbraw/zinc/08/73/73/430087373.db2.gz IDNIZBBTILXXKI-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN COC(=O)c1cc(C(F)(F)F)c(OC(F)(F)F)cc1N ZINC000575637998 430087486 /nfs/dbraw/zinc/08/74/86/430087486.db2.gz MAMDGTFSTDBQHJ-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@]2(C1)C(=O)NC[C@H]2c1ccccc1 ZINC000091302980 277192139 /nfs/dbraw/zinc/19/21/39/277192139.db2.gz GNEASONALBKLGH-KSSFIOAISA-N 0 0 316.401 2.527 10 0 DFAERN COCCN1CCN(c2cccc(C)n2)Cc2ccc(C)nc21 ZINC000096069223 277526896 /nfs/dbraw/zinc/52/68/96/277526896.db2.gz VBHBMTJJMLMIPG-UHFFFAOYSA-N 0 0 312.417 2.566 10 0 DFAERN OCc1ccc(I)c(OC(F)(F)F)c1 ZINC000616576516 430588315 /nfs/dbraw/zinc/58/83/15/430588315.db2.gz PXWNOEWNNWLKOB-UHFFFAOYSA-N 0 0 318.032 2.682 10 0 DFAERN CSc1c2n(cnn2-c2ccc(F)cc2)c(=O)n1C(C)(C)C ZINC000226820535 278169479 /nfs/dbraw/zinc/16/94/79/278169479.db2.gz MWPBVCLLDRYEDY-UHFFFAOYSA-N 0 0 320.393 2.903 10 0 DFAERN CC1(C)CN(C(=O)[C@@H]2CC(F)(F)CN2)C[C@H]1c1ccccc1 ZINC000263055759 281189895 /nfs/dbraw/zinc/18/98/95/281189895.db2.gz UYMQGMMKNSDXOY-KBPBESRZSA-N 0 0 308.372 2.636 10 0 DFAERN Cc1nnc([C@@H]2CCCCN2C(=O)CO[C@@H]2CCCC[C@H]2C)[nH]1 ZINC000328736471 293361286 /nfs/dbraw/zinc/36/12/86/293361286.db2.gz LECXLGDCEZCXDF-VHDGCEQUSA-N 0 0 320.437 2.762 10 0 DFAERN Nc1cccc2c1CCCN2C(=O)c1ccc(N2CCCC2)nc1 ZINC000238059820 295363878 /nfs/dbraw/zinc/36/38/78/295363878.db2.gz UIDIUJNRWIGQGN-UHFFFAOYSA-N 0 0 322.412 2.857 10 0 DFAERN Nc1cccc2c1CCCN2C(=O)c1cc2c(s1)CCOC2 ZINC000262009892 295363933 /nfs/dbraw/zinc/36/39/33/295363933.db2.gz JDMJCGIQJLRKNL-UHFFFAOYSA-N 0 0 314.410 2.996 10 0 DFAERN C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)C=C1C[C@@H](O)CC[C@@]13C ZINC000096328759 300874771 /nfs/dbraw/zinc/87/47/71/300874771.db2.gz OEVZKEVBDIDVOI-FMKNUBLKSA-N 0 0 306.446 2.642 10 0 in-vitro DFAERN CC(C)CCO[C@H]1CCN(C(=O)N[C@H]2CCOC3(CCC3)C2)C1 ZINC000332994163 316297087 /nfs/dbraw/zinc/29/70/87/316297087.db2.gz DTTBJJQTVDUYRU-HOTGVXAUSA-N 0 0 324.465 2.935 10 0 DFAERN COc1ccc2ccc(N3CCC4(CC3)OCCO4)cc2n1 ZINC000584615073 337372696 /nfs/dbraw/zinc/37/26/96/337372696.db2.gz JAAZVUHLKDBCOL-UHFFFAOYSA-N 0 0 300.358 2.587 10 0 DFAERN CO[C@](C)(CNC(=O)C1=C(C)OCCS1)c1ccccc1 ZINC000584615823 337372824 /nfs/dbraw/zinc/37/28/24/337372824.db2.gz HWDLXZNDWKFHOA-MRXNPFEDSA-N 0 0 307.415 2.659 10 0 DFAERN CC1(C)OC[C@H](c2ccccc2CNC(=O)C(F)(F)F)O1 ZINC000584590954 337373440 /nfs/dbraw/zinc/37/34/40/337373440.db2.gz BGYYTWYPTMQFME-LLVKDONJSA-N 0 0 303.280 2.689 10 0 DFAERN NC(=O)c1cccc(Sc2ncc(Cl)nc2N)c1Cl ZINC000584592350 337373537 /nfs/dbraw/zinc/37/35/37/337373537.db2.gz QGUHLYVUDAPULJ-UHFFFAOYSA-N 0 0 315.185 2.616 10 0 DFAERN COc1cc(C)c(OC)c(OC)c1I ZINC000584625686 337375574 /nfs/dbraw/zinc/37/55/74/337375574.db2.gz ZABVXHMRXQNOFD-UHFFFAOYSA-N 0 0 308.115 2.625 10 0 DFAERN C[C@H](N[S@@](=O)C(C)(C)C)c1cccc(Br)n1 ZINC000584627525 337376133 /nfs/dbraw/zinc/37/61/33/337376133.db2.gz VHHSOMWMEVQJKP-PWJLMRLQSA-N 0 0 305.241 2.957 10 0 DFAERN CCOC(=O)/C=C/c1cccc(O)c1I ZINC000584627572 337376169 /nfs/dbraw/zinc/37/61/69/337376169.db2.gz PXHHFZNAGNVSBH-VOTSOKGWSA-N 0 0 318.110 2.573 10 0 DFAERN CCc1[nH]c(=O)c(C(=O)NCC(C)(C)C)cc1Br ZINC000584632909 337377306 /nfs/dbraw/zinc/37/73/06/337377306.db2.gz OGPCXXMZSVJGPJ-UHFFFAOYSA-N 0 0 315.211 2.888 10 0 DFAERN CCN1c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2C[C@H]1CO ZINC000584655514 337377811 /nfs/dbraw/zinc/37/78/11/337377811.db2.gz XGYFKAOGKMAENJ-QMMMGPOBSA-N 0 0 312.291 2.703 10 0 DFAERN CC(C)(C)OC(=O)N1CCC([C@H](O)c2ccncc2F)CC1 ZINC000584660471 337378278 /nfs/dbraw/zinc/37/82/78/337378278.db2.gz KKELZNKQELOBDU-AWEZNQCLSA-N 0 0 310.369 2.901 10 0 DFAERN CCOC(=O)[C@@](Br)(c1cnc(Cl)nc1)C1CC1 ZINC000584639380 337379792 /nfs/dbraw/zinc/37/97/92/337379792.db2.gz WZNIPMPFJLWYDK-NSHDSACASA-N 0 0 319.586 2.693 10 0 DFAERN CC(C)(C)OC(=O)N1CCCC2=C1[NH2+][C@H](CCC(=O)[O-])C=C2 ZINC000584641362 337380028 /nfs/dbraw/zinc/38/00/28/337380028.db2.gz XDHHQYVWMJLYIN-LBPRGKRZSA-N 0 0 308.378 2.622 10 0 DFAERN CC(C)(CNC(N)=O)CNc1ccnc2cc(Cl)ccc21 ZINC000584644422 337380263 /nfs/dbraw/zinc/38/02/63/337380263.db2.gz ONJABLLNNZWAMA-UHFFFAOYSA-N 0 0 306.797 2.995 10 0 DFAERN Cc1nnc([C@@H]2CCCCN2C(=O)C[C@@H](C)c2cccnc2)[nH]1 ZINC000328731092 534553854 /nfs/dbraw/zinc/55/38/54/534553854.db2.gz IIKPJTVXYZFREE-DOMZBBRYSA-N 0 0 313.405 2.756 10 0 DFAERN Cc1nnc([C@@H]2CCCCN2CCc2ccc3c(c2)CCO3)[nH]1 ZINC000328700156 534555703 /nfs/dbraw/zinc/55/57/03/534555703.db2.gz VZCQVDIGDSXSHB-INIZCTEOSA-N 0 0 312.417 2.818 10 0 DFAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CCC([C@H]2CCCO2)CC1 ZINC000328850038 534684710 /nfs/dbraw/zinc/68/47/10/534684710.db2.gz WIOSMCSNKHEQRA-LSDHHAIUSA-N 0 0 308.422 2.693 10 0 DFAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CCOc2cccc(F)c2C1 ZINC000328664865 534686520 /nfs/dbraw/zinc/68/65/20/534686520.db2.gz BYRNDCRHBOBDBX-LBPRGKRZSA-N 0 0 320.364 2.836 10 0 DFAERN CC[C@@H](c1ccncc1)N(C)C(=O)C[C@H](C)N1CCCCC1=O ZINC000328677587 529259212 /nfs/dbraw/zinc/25/92/12/529259212.db2.gz ARNJWTBPIIXJOZ-HOCLYGCPSA-N 0 0 317.433 2.782 10 0 DFAERN CN(C)C(=O)c1cccc(CN2CCCc3c(N)cccc32)c1 ZINC000261890581 536103751 /nfs/dbraw/zinc/10/37/51/536103751.db2.gz TWBOWSZBXNYQSU-UHFFFAOYSA-N 0 0 309.413 2.923 10 0 DFAERN COc1ccc(C(=O)NC2=NCCCN2c2ccccc2)cc1 ZINC000035682649 536738209 /nfs/dbraw/zinc/73/82/09/536738209.db2.gz XMHUAIYJNXBQMM-UHFFFAOYSA-N 0 0 309.369 2.691 10 0 DFAERN O=C([O-])[C@H]([NH2+]C[C@H]1CCCO1)c1ccc(Cl)cc1Cl ZINC000037956828 600731033 /nfs/dbraw/zinc/73/10/33/600731033.db2.gz FWUCLWICWKUWEY-BXKDBHETSA-N 0 0 304.173 2.888 10 0 DFAERN C/C(=C\C[N@@H+](C)[C@H]1CCCN(Cc2ccccc2)C1)C(=O)[O-] ZINC000388607214 601180123 /nfs/dbraw/zinc/18/01/23/601180123.db2.gz LJPSLPZWWWODTR-OBHPCNEJSA-N 0 0 302.418 2.614 10 0 DFAERN CSc1nccc(OC2CC2)c1I ZINC000095733742 185383607 /nfs/dbraw/zinc/38/36/07/185383607.db2.gz OSCYWNFCDZXONN-UHFFFAOYSA-N 0 0 307.156 2.949 10 0 DFAERN CSc1cnc(I)cc1OC1CC1 ZINC000095733251 185383689 /nfs/dbraw/zinc/38/36/89/185383689.db2.gz KUZUEHRCFODQCC-UHFFFAOYSA-N 0 0 307.156 2.949 10 0 DFAERN CC(C)(C)OC(=O)NCCc1cc(C=O)cc(C(F)(F)F)n1 ZINC000095767699 185384154 /nfs/dbraw/zinc/38/41/54/185384154.db2.gz KVQSMRRMCQTHEI-UHFFFAOYSA-N 0 0 318.295 2.980 10 0 DFAERN Cc1ccc(C(=O)N2CCCC[C@@H]2CO)c(Br)c1 ZINC000163715441 197646027 /nfs/dbraw/zinc/64/60/27/197646027.db2.gz LXCHUZTWWDAECL-LLVKDONJSA-N 0 0 312.207 2.745 10 0 DFAERN CON(C)C(=O)c1cccc2c1CN(C(=O)OC(C)(C)C)CC2 ZINC000219463429 398346661 /nfs/dbraw/zinc/34/66/61/398346661.db2.gz GMWMHCUBBGEPCF-UHFFFAOYSA-N 0 0 320.389 2.613 10 0 DFAERN CNc1cc(-c2cc(Br)ccc2OC)nc(N)n1 ZINC000223292960 398347673 /nfs/dbraw/zinc/34/76/73/398347673.db2.gz VOQLBDVJOUUFQY-UHFFFAOYSA-N 0 0 309.167 2.539 10 0 DFAERN COc1ccc(Nc2ccc3c(c2)=NC2(CCCCC2)[N+]=3[O-])cc1 ZINC000225397895 398348440 /nfs/dbraw/zinc/34/84/40/398348440.db2.gz PZGAGCMGGAIJFL-UHFFFAOYSA-N 0 0 324.404 2.613 10 0 DFAERN C[C@@H](c1nc(Cc2ccc(F)cc2)no1)N1CCOC[C@@H](C)C1 ZINC000328662557 231293818 /nfs/dbraw/zinc/29/38/18/231293818.db2.gz ATSYJNAUZQZLOQ-STQMWFEESA-N 0 0 319.380 2.829 10 0 DFAERN CC(C)(C)OC(=O)N1CCN(c2c(N)cccc2Cl)CC1 ZINC000083253839 185221611 /nfs/dbraw/zinc/22/16/11/185221611.db2.gz XPTZQUNXWLGKRS-UHFFFAOYSA-N 0 0 311.813 2.979 10 0 DFAERN Nn1nc(-c2ccc(Cl)cc2)c2c(F)ccc(F)c2c1=O ZINC000230451598 398356570 /nfs/dbraw/zinc/35/65/70/398356570.db2.gz MWEIMLSJDBYEFL-UHFFFAOYSA-N 0 0 307.687 2.709 10 0 DFAERN C[C@@H]1CC[C@@H](Cn2nc(Br)cc2Br)O1 ZINC000232024689 398357503 /nfs/dbraw/zinc/35/75/03/398357503.db2.gz QJNCNISJQDPPKA-RQJHMYQMSA-N 0 0 324.016 2.976 10 0 DFAERN Cc1nnc([C@H]2CCCCN2C(=O)c2csc(C3CC3)n2)[nH]1 ZINC000328700817 231314343 /nfs/dbraw/zinc/31/43/43/231314343.db2.gz WJPIDGUBXVURQI-GFCCVEGCSA-N 0 0 317.418 2.814 10 0 DFAERN O[C@H](c1ccco1)c1ccccc1I ZINC000229501721 398354891 /nfs/dbraw/zinc/35/48/91/398354891.db2.gz FFISXMGIQBEXGP-NSHDSACASA-N 0 0 300.095 2.966 10 0 DFAERN O=c1c(I)c[nH]c2cc(F)cc(Cl)c12 ZINC000230055364 398355765 /nfs/dbraw/zinc/35/57/65/398355765.db2.gz RSNYBOAASZSOIH-UHFFFAOYSA-N 0 0 323.492 2.925 10 0 DFAERN CO[C@@H](C(=O)N(C)C[C@H](O)c1ccc(F)cc1)c1ccccc1 ZINC000087508099 185227355 /nfs/dbraw/zinc/22/73/55/185227355.db2.gz BCZQCARAIZDFSO-DLBZAZTESA-N 0 0 317.360 2.705 10 0 DFAERN CN(Cc1cccc(Br)c1)c1ccc(N)c(C#N)n1 ZINC000234286882 398360059 /nfs/dbraw/zinc/36/00/59/398360059.db2.gz XXTXJSVJLHYTNM-UHFFFAOYSA-N 0 0 317.190 2.934 10 0 DFAERN COc1cc(NC=O)c(Br)cc1Br ZINC000234795970 398360205 /nfs/dbraw/zinc/36/02/05/398360205.db2.gz HQHYLQMZHSDOCW-UHFFFAOYSA-N 0 0 308.957 2.789 10 0 DFAERN Cc1cc(C(=O)N2CCC[C@H]3C(=O)NC[C@H]32)nc2ccccc12 ZINC000328851773 231367304 /nfs/dbraw/zinc/36/73/04/231367304.db2.gz WVGPUGVYAZKNAI-CZUORRHYSA-N 0 0 309.369 2.734 10 0 DFAERN COc1cc([C@@H]([NH3+])CC(=O)[O-])ccc1OCCc1ccccc1 ZINC000008022750 398368615 /nfs/dbraw/zinc/36/86/15/398368615.db2.gz HNXVKMZKWGVLOO-HNNXBMFYSA-N 0 0 315.369 2.791 10 0 DFAERN COc1cnc(I)cc1OC(F)(F)F ZINC000238410360 398377353 /nfs/dbraw/zinc/37/73/53/398377353.db2.gz RPJNXMPQPPPVOZ-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN CCOC(=O)Cc1ccc(C)cc1I ZINC000238259270 398377668 /nfs/dbraw/zinc/37/76/68/398377668.db2.gz QTGNGGVMZLXVIG-UHFFFAOYSA-N 0 0 304.127 2.705 10 0 DFAERN COc1c(I)nccc1OC(F)(F)F ZINC000238420648 398377673 /nfs/dbraw/zinc/37/76/73/398377673.db2.gz YMQPBLJCUFPHES-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN Fc1cncc(OC(F)(F)F)c1I ZINC000238586079 398378411 /nfs/dbraw/zinc/37/84/11/398378411.db2.gz GUFRSOAPQAMMLT-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN CCN(C(=O)[O-])c1ccc(NCc2ccc(F)cc2)[nH+]c1N ZINC000090450112 185297035 /nfs/dbraw/zinc/29/70/35/185297035.db2.gz UGCGCXWTXUUBDY-UHFFFAOYSA-N 0 0 304.325 2.919 10 0 DFAERN COc1ccc(CN2C[C@@H](c3cccc(F)c3)OCC2=O)cc1 ZINC000090547644 185302031 /nfs/dbraw/zinc/30/20/31/185302031.db2.gz OJIOKUCYEVNNQW-KRWDZBQOSA-N 0 0 315.344 2.934 10 0 DFAERN O=C(Nc1ccc(Br)cn1)c1cc(F)ccc1O ZINC000090549694 185302285 /nfs/dbraw/zinc/30/22/85/185302285.db2.gz OWYGSTLQNOXYMS-UHFFFAOYSA-N 0 0 311.110 2.941 10 0 DFAERN COC[C@@H]1[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1 ZINC000090555963 185303195 /nfs/dbraw/zinc/30/31/95/185303195.db2.gz JLCHRJQURIWYHN-DVKDBIPTSA-N 0 0 317.410 2.756 10 0 DFAERN O=C(C[C@H]1CCCCNC1=O)N1CCO[C@H](c2ccsc2)C1 ZINC000329588694 231569495 /nfs/dbraw/zinc/56/94/95/231569495.db2.gz ZBXLUVRHYUGRLT-OCCSQVGLSA-N 0 0 322.430 2.795 10 0 DFAERN CCOC(=O)CNCCOc1ccc(Cc2ccccc2)cc1 ZINC000013475280 398388192 /nfs/dbraw/zinc/38/81/92/398388192.db2.gz IGKMWCUKXBAYHR-UHFFFAOYSA-N 0 0 313.397 2.809 10 0 DFAERN C[C@@]1(C(=O)N2CCC(OCC3CCCC3)CC2)CCCNC1=O ZINC000330333951 231794173 /nfs/dbraw/zinc/79/41/73/231794173.db2.gz YMKFSJVDEIOTCS-GOSISDBHSA-N 0 0 322.449 2.941 10 0 DFAERN C[C@@H](c1cnccn1)N1CCCC[C@H]1CNC(=O)OC(C)(C)C ZINC000257354748 398427730 /nfs/dbraw/zinc/42/77/30/398427730.db2.gz ZOOGJTPRCKHIEP-KBPBESRZSA-N 0 0 320.437 2.917 10 0 DFAERN OCCc1ccc(OCCCc2cc3c(cc2O)CCO3)cc1 ZINC000025969210 398447668 /nfs/dbraw/zinc/44/76/68/398447668.db2.gz XMPSDENXAVLVEU-UHFFFAOYSA-N 0 0 314.381 2.874 10 0 DFAERN O=C(Cc1ccc(Cl)cc1Cl)N1CCCC[C@H]1CO ZINC000035215484 190661566 /nfs/dbraw/zinc/66/15/66/190661566.db2.gz SLZJDKBAGWSLTE-LBPRGKRZSA-N 0 0 302.201 2.909 10 0 DFAERN O=C(Cc1csc(-c2cccs2)n1)N1CCCC[C@@H]1CO ZINC000035208779 190661639 /nfs/dbraw/zinc/66/16/39/190661639.db2.gz MFJNGCLICSHQGM-GFCCVEGCSA-N 0 0 322.455 2.788 10 0 DFAERN Cn1c(N)nc(CCc2cccc(-c3ccccc3)c2)cc1=O ZINC000028826889 398476204 /nfs/dbraw/zinc/47/62/04/398476204.db2.gz OJPMWSXHQIEAMR-UHFFFAOYSA-N 0 0 305.381 2.815 10 0 DFAERN CCC[C@@H]1C[C@@H]1Nc1ncc(I)n1C ZINC000306542349 398508696 /nfs/dbraw/zinc/50/86/96/398508696.db2.gz QQRAFYNFBUNPHB-SFYZADRCSA-N 0 0 305.163 2.625 10 0 DFAERN Cc1cc(Cl)cc(NCCO)c1I ZINC000306639925 398508948 /nfs/dbraw/zinc/50/89/48/398508948.db2.gz ONSHYRFFDLAWQW-UHFFFAOYSA-N 0 0 311.550 2.657 10 0 DFAERN COc1ccc(C(C)=O)c(OC)c1I ZINC000307340895 398510712 /nfs/dbraw/zinc/51/07/12/398510712.db2.gz UKGUPVIBQSGSQT-UHFFFAOYSA-N 0 0 306.099 2.511 10 0 DFAERN FC(F)(F)[C@@H]1CCN(c2nnc(Br)s2)C1 ZINC000307006562 398510222 /nfs/dbraw/zinc/51/02/22/398510222.db2.gz KYIIJRCPSIOBML-SCSAIBSYSA-N 0 0 302.119 2.689 10 0 DFAERN O=C(c1ccc[nH]1)c1sccc1I ZINC000307409641 398511670 /nfs/dbraw/zinc/51/16/70/398511670.db2.gz IJJBKETYKGUHAS-UHFFFAOYSA-N 0 0 303.124 2.912 10 0 DFAERN Cc1ccc(C)c(CCCC[NH2+]CCSS(=O)(=O)[O-])c1 ZINC000031570170 398518419 /nfs/dbraw/zinc/51/84/19/398518419.db2.gz PVKPYRBMWORZPU-UHFFFAOYSA-N 0 0 317.476 2.752 10 0 DFAERN O=CC(=O)c1ccc2c(c1)Oc1cc(C(=O)C=O)ccc1S2 ZINC000033815393 398546194 /nfs/dbraw/zinc/54/61/94/398546194.db2.gz KSQACBVWDZMONN-UHFFFAOYSA-N 0 0 312.302 2.707 10 0 DFAERN COc1ccc2c(c1)CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)C[C@H](O)[C@H]21 ZINC000034126727 398547516 /nfs/dbraw/zinc/54/75/16/398547516.db2.gz QWOHYQRSCIQCKW-VIUKOLAESA-N 0 0 302.414 2.883 10 0 DFAERN NC(=O)C[S@](=O)Cc1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000035965173 398552178 /nfs/dbraw/zinc/55/21/78/398552178.db2.gz NBCSVPQAKPQVCV-NRFANRHFSA-N 0 0 323.801 2.866 10 0 DFAERN CCOC(=O)C(C(=O)OCC)[C@@H](C)c1ccc(F)c(F)c1 ZINC000036430687 398553267 /nfs/dbraw/zinc/55/32/67/398553267.db2.gz XPGQLHZBADCDKP-VIFPVBQESA-N 0 0 300.301 2.811 10 0 DFAERN Ic1ccc(NCc2csnn2)cc1 ZINC000036902169 398554178 /nfs/dbraw/zinc/55/41/78/398554178.db2.gz ICLXUWPCJZMAOW-UHFFFAOYSA-N 0 0 317.155 2.755 10 0 DFAERN COc1c(=O)ccc(-c2cccc(C=O)c2)c(OC)c1OC ZINC000039174909 398557853 /nfs/dbraw/zinc/55/78/53/398557853.db2.gz CVWJMIGUKHDYPT-UHFFFAOYSA-N 0 0 300.310 2.552 10 0 DFAERN Cc1ccc(OCCn2c(=O)oc(=O)c3cccc(C)c32)cc1 ZINC000039287823 398559220 /nfs/dbraw/zinc/55/92/20/398559220.db2.gz MCWPKQHMMKFEAZ-UHFFFAOYSA-N 0 0 311.337 2.651 10 0 DFAERN COCc1cc(C#N)cc(-c2nc(-c3ccc(F)cn3)no2)c1 ZINC000038882013 398558065 /nfs/dbraw/zinc/55/80/65/398558065.db2.gz NBFUGBSVJORKJO-UHFFFAOYSA-N 0 0 310.288 2.956 10 0 DFAERN Cc1ccc(-c2cc3c(N4CCC[C@H](O)C4)nccn3n2)c(C)c1 ZINC000070459438 190897840 /nfs/dbraw/zinc/89/78/40/190897840.db2.gz XVQSQOIDRAOFHO-HNNXBMFYSA-N 0 0 322.412 2.974 10 0 DFAERN CNc1ncc(Br)cc1C(=O)N[C@H]1CCC[C@H]1C ZINC000071211557 190942348 /nfs/dbraw/zinc/94/23/48/190942348.db2.gz JJPSGEHTEZXNDW-KCJUWKMLSA-N 0 0 312.211 2.804 10 0 DFAERN CC1(CNc2ccc(I)cc2)COC1 ZINC000070616865 398594930 /nfs/dbraw/zinc/59/49/30/398594930.db2.gz XDXCGISHLORLSJ-UHFFFAOYSA-N 0 0 303.143 2.740 10 0 DFAERN Ic1cnn(CCc2ccsc2)c1 ZINC000070679642 398595274 /nfs/dbraw/zinc/59/52/74/398595274.db2.gz MLPVCLHERSSDIA-UHFFFAOYSA-N 0 0 304.156 2.792 10 0 DFAERN Oc1ccc(-c2nnc(I)s2)cc1 ZINC000071052099 398610122 /nfs/dbraw/zinc/61/01/22/398610122.db2.gz UAGNTONGYAHZLD-UHFFFAOYSA-N 0 0 304.112 2.515 10 0 DFAERN COC(=O)c1cc(Br)cc2[nH]cc(OC(C)=O)c21 ZINC000096321178 398659545 /nfs/dbraw/zinc/65/95/45/398659545.db2.gz MGFQINSPINWINM-UHFFFAOYSA-N 0 0 312.119 2.642 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(O)(COCc2ccccc2)CC1 ZINC000096379123 398659675 /nfs/dbraw/zinc/65/96/75/398659675.db2.gz DTYAGPOXBWTNDV-UHFFFAOYSA-N 0 0 321.417 2.965 10 0 DFAERN COC(=O)c1ccc(OC(F)(F)F)nc1Br ZINC000381352205 398660323 /nfs/dbraw/zinc/66/03/23/398660323.db2.gz BXJYJJPWMREWDQ-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN CC(C)Oc1ccc(CNc2nc3ccncc3n(C)c2=O)cc1 ZINC000097945072 398671026 /nfs/dbraw/zinc/67/10/26/398671026.db2.gz HRCKRJKPIWNYDQ-UHFFFAOYSA-N 0 0 324.384 2.728 10 0 DFAERN COc1ccc(-c2ccnc3nc(-c4ccncc4)nn32)cc1 ZINC000072451372 191170107 /nfs/dbraw/zinc/17/01/07/191170107.db2.gz LCFQQSGVLNTMKC-UHFFFAOYSA-N 0 0 303.325 2.862 10 0 DFAERN O=c1[nH]c(NCc2ccco2)nc2nccc(-c3ccco3)c12 ZINC000072441047 191167461 /nfs/dbraw/zinc/16/74/61/191167461.db2.gz JITQZVXVMGGEOB-UHFFFAOYSA-N 0 0 308.297 2.783 10 0 DFAERN Cc1ccc(Cl)cc1NC(=O)c1cn2ncnc2nc1C ZINC000072466323 191173986 /nfs/dbraw/zinc/17/39/86/191173986.db2.gz YTHGGFVTMWWHRP-UHFFFAOYSA-N 0 0 301.737 2.647 10 0 DFAERN COc1ccc(Nc2nc(N)c3c(n2)CC(C)(C)CC3=O)cc1 ZINC000072467669 191174129 /nfs/dbraw/zinc/17/41/29/191174129.db2.gz CKZJGBXPJLUEBY-UHFFFAOYSA-N 0 0 312.373 2.966 10 0 DFAERN CCOc1ccc(OC)c(OC)c1I ZINC000396127599 398679395 /nfs/dbraw/zinc/67/93/95/398679395.db2.gz QSKSTUBXYHKVEY-UHFFFAOYSA-N 0 0 308.115 2.707 10 0 DFAERN CCOC(=O)c1c(I)cc(C)cc1C#N ZINC000396165151 398679993 /nfs/dbraw/zinc/67/99/93/398679993.db2.gz SNJUICXMBGNGNF-UHFFFAOYSA-N 0 0 315.110 2.648 10 0 DFAERN CCOC(=O)c1c(I)ccc(C)c1C#N ZINC000396168692 398680044 /nfs/dbraw/zinc/68/00/44/398680044.db2.gz XYOZUVHILDQBAD-UHFFFAOYSA-N 0 0 315.110 2.648 10 0 DFAERN COc1ccc2c(c1)C(=O)C(Br)(Br)C2 ZINC000002578785 180937005 /nfs/dbraw/zinc/93/70/05/180937005.db2.gz QILPNBPBCDOCJU-UHFFFAOYSA-N 0 0 319.980 2.920 10 0 DFAERN O=C(NC1=N[C@@]2(CCCCO2)CCS1)c1ccc(F)cc1 ZINC000003598549 181038330 /nfs/dbraw/zinc/03/83/30/181038330.db2.gz MZZDOTUWBBZCBA-OAHLLOKOSA-N 0 0 308.378 2.945 10 0 DFAERN COCCc1ccc(N2CCC3(CCC(=O)CC3)C2=O)cc1 ZINC000112935346 398737788 /nfs/dbraw/zinc/73/77/88/398737788.db2.gz JTFXJLACTPJDQF-UHFFFAOYSA-N 0 0 301.386 2.742 10 0 DFAERN COc1ccc(Sc2nc3ccccc3n3c(=O)[nH]nc23)cc1 ZINC000073665860 191339345 /nfs/dbraw/zinc/33/93/45/191339345.db2.gz CTGOQJBAWUFCKN-UHFFFAOYSA-N 0 0 324.365 2.731 10 0 DFAERN CCOC(=O)c1cc2cnn([C@H]3CCCCO3)c2c(OC)c1 ZINC000115331826 398752276 /nfs/dbraw/zinc/75/22/76/398752276.db2.gz KZDVIRXJSBNRTK-CQSZACIVSA-N 0 0 304.346 2.921 10 0 DFAERN C[C@@H]1CN(c2ccc3ncc(=O)[nH]c3c2)[C@H](c2ccccc2)CO1 ZINC000115888526 398756553 /nfs/dbraw/zinc/75/65/53/398756553.db2.gz SEURWHMIYOJVIQ-ACJLOTCBSA-N 0 0 321.380 2.890 10 0 DFAERN CC(=O)Nc1cccc(NC(=O)c2ccccc2OC(C)=O)c1 ZINC000005378555 181236402 /nfs/dbraw/zinc/23/64/02/181236402.db2.gz MBQWAFJNXWGTBT-UHFFFAOYSA-N 0 0 312.325 2.823 10 0 DFAERN COC(=O)c1ccccc1NC(=O)c1ccccc1OC(C)=O ZINC000005379039 181236536 /nfs/dbraw/zinc/23/65/36/181236536.db2.gz YGNQBMVMYCIGJZ-UHFFFAOYSA-N 0 0 313.309 2.651 10 0 DFAERN CCOC(C[C@H](O)c1ccc(Br)nc1)OCC ZINC000116390584 398760235 /nfs/dbraw/zinc/76/02/35/398760235.db2.gz MCVBCWOYVQFUJO-JTQLQIEISA-N 0 0 304.184 2.667 10 0 DFAERN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](CO)[C@@H]2O ZINC000118560188 398770917 /nfs/dbraw/zinc/77/09/17/398770917.db2.gz MWYASXMURYJSCR-JMIVNMFKSA-N 0 0 302.414 2.828 10 0 DFAERN CCN1c2cc(NC(C)=O)ccc2N(C)C(=O)c2cccnc21 ZINC000005842624 181288203 /nfs/dbraw/zinc/28/82/03/181288203.db2.gz FVGOWERAAKTYDD-UHFFFAOYSA-N 0 0 310.357 2.788 10 0 DFAERN CNc1ncc(Br)c(N(C)Cc2ccccc2)n1 ZINC000127241098 398819097 /nfs/dbraw/zinc/81/90/97/398819097.db2.gz XLUJJRXBFBAPNX-UHFFFAOYSA-N 0 0 307.195 2.917 10 0 DFAERN C[C@H](c1cnn(C)c1)N(C)C(=O)NC[C@@H]1CCc2ccccc21 ZINC000180352718 199148575 /nfs/dbraw/zinc/14/85/75/199148575.db2.gz GLFFICACIPQYLR-HIFRSBDPSA-N 0 0 312.417 2.853 10 0 DFAERN CN(C)C(=O)C[S@](=O)Cc1cccc2c1-c1ccccc1C2 ZINC000137053822 398875602 /nfs/dbraw/zinc/87/56/02/398875602.db2.gz VWSZYWMJQQGNAC-QFIPXVFZSA-N 0 0 313.422 2.595 10 0 DFAERN CON(C)C(=O)CCCC1CCN(C(=O)OC(C)(C)C)CC1 ZINC000137497355 398876208 /nfs/dbraw/zinc/87/62/08/398876208.db2.gz MLCSGBNLIHEYQE-UHFFFAOYSA-N 0 0 314.426 2.824 10 0 DFAERN OCCN(CCO)c1ccc(OCc2ccccc2)cc1Cl ZINC000139586508 398884888 /nfs/dbraw/zinc/88/48/88/398884888.db2.gz IGCKRKMQIPEGDB-UHFFFAOYSA-N 0 0 321.804 2.710 10 0 DFAERN Nc1ccc(I)c(OC(F)(F)F)c1 ZINC000139904782 398887187 /nfs/dbraw/zinc/88/71/87/398887187.db2.gz VDVMGAPDTJTWDH-UHFFFAOYSA-N 0 0 303.021 2.772 10 0 DFAERN CCOC(=O)/C=C/c1ccc(OC(C)=O)c(Br)c1 ZINC000141262641 398894215 /nfs/dbraw/zinc/89/42/15/398894215.db2.gz FRAMNNJVKQBSRQ-FNORWQNLSA-N 0 0 313.147 2.951 10 0 DFAERN Cc1ccc2c(c1)nnn2S(=O)(=O)c1ccc(Cl)cc1 ZINC000005942847 181299495 /nfs/dbraw/zinc/29/94/95/181299495.db2.gz HZEDJVJMUWWEHM-UHFFFAOYSA-N 0 0 307.762 2.630 10 0 DFAERN CCOC(=O)c1noc(-c2cccc(Br)n2)c1C ZINC000142635123 398899541 /nfs/dbraw/zinc/89/95/41/398899541.db2.gz RJMLSNOXTQBVDT-UHFFFAOYSA-N 0 0 311.135 2.984 10 0 DFAERN COC(=O)[C@@H](C)c1ccc(I)c(F)c1 ZINC000143919731 398903942 /nfs/dbraw/zinc/90/39/42/398903942.db2.gz WSKNSEDEHRVOTE-LURJTMIESA-N 0 0 308.090 2.707 10 0 DFAERN COC(=O)N1CCC(CCOc2cccc3c2CCN=C3)CC1 ZINC000145236740 398907740 /nfs/dbraw/zinc/90/77/40/398907740.db2.gz CTYABUUUMHRDTJ-UHFFFAOYSA-N 0 0 316.401 2.909 10 0 DFAERN FC[C@]1(c2cc(Br)ccc2F)COCC(=S)N1 ZINC000145463428 398908216 /nfs/dbraw/zinc/90/82/16/398908216.db2.gz SYQHQXQUHWGMID-LLVKDONJSA-N 0 0 322.174 2.700 10 0 DFAERN Cc1cccc([C@@H](O)c2cc(=O)c(O)cn2-c2ccccc2)c1 ZINC000150215296 398920123 /nfs/dbraw/zinc/92/01/23/398920123.db2.gz MRNSTGLKESUKSW-LJQANCHMSA-N 0 0 307.349 2.933 10 0 DFAERN Cc1nn(C)c(C)c1CCC(=O)N1CCCc2c(N)cccc21 ZINC000237687047 202328877 /nfs/dbraw/zinc/32/88/77/202328877.db2.gz JFNAJHORLYWSGM-UHFFFAOYSA-N 0 0 312.417 2.531 10 0 DFAERN OC1=C[C@@H](c2ccccc2)NC(=Nc2nc3ccccc3o2)N1 ZINC000005947675 181300162 /nfs/dbraw/zinc/30/01/62/181300162.db2.gz OTPJGGIUNKIAIN-ZDUSSCGKSA-N 0 0 306.325 2.857 10 0 DFAERN CO[C@@H](n1cncn1)[C@](C)(O)c1ccc(Cl)cc1Cl ZINC000006032008 181306962 /nfs/dbraw/zinc/30/69/62/181306962.db2.gz ZAIHDCVTOLNXJF-VXGBXAGGSA-N 0 0 302.161 2.638 10 0 in-vitro DFAERN CC1CCN(C(=O)CSc2n[nH]c(-c3cccs3)n2)CC1 ZINC000006050559 181308605 /nfs/dbraw/zinc/30/86/05/181308605.db2.gz CPIRHWCEODUUCJ-UHFFFAOYSA-N 0 0 322.459 2.884 10 0 DFAERN Cc1ccc(NC(=O)N/C=C/P(=O)(N2CC2)N2CC2)c(C)c1 ZINC000006070586 181310963 /nfs/dbraw/zinc/31/09/63/181310963.db2.gz FSQCJCGRJQUHCA-BJMVGYQFSA-N 0 0 320.333 2.720 10 0 DFAERN CCc1ccc(-c2nc(I)no2)cc1 ZINC000158622716 398959263 /nfs/dbraw/zinc/95/92/63/398959263.db2.gz OWLRRBXBTSFBKQ-UHFFFAOYSA-N 0 0 300.099 2.904 10 0 DFAERN CC(=O)N1CC[C@H](CN(C)C(=O)Nc2ccc3cc[nH]c3c2)C1 ZINC000194309703 201200848 /nfs/dbraw/zinc/20/08/48/201200848.db2.gz KDCMOPAOJGZYCE-CYBMUJFWSA-N 0 0 314.389 2.500 10 0 DFAERN Clc1ccc(NC2=Nn3cnnc3SC2)cc1Cl ZINC000006480345 181344168 /nfs/dbraw/zinc/34/41/68/181344168.db2.gz MSTSUZUNDUPFTP-UHFFFAOYSA-N 0 0 300.174 2.964 10 0 DFAERN O=C(N[C@H]1CCOc2ccccc21)c1cc(N2CCCC2)ccn1 ZINC000195111651 201341812 /nfs/dbraw/zinc/34/18/12/201341812.db2.gz JMXRONDRRAPXJG-INIZCTEOSA-N 0 0 323.396 2.935 10 0 DFAERN COc1cncc(-c2cn(-c3c(Cl)ccc(N)c3F)nn2)c1 ZINC000167405598 398995457 /nfs/dbraw/zinc/99/54/57/398995457.db2.gz JSXOBYUJLUEATO-UHFFFAOYSA-N 0 0 319.727 2.713 10 0 DFAERN O=C(Nc1ccc(Br)cc1)[C@H](O)Cc1ccccc1 ZINC000166299038 398994120 /nfs/dbraw/zinc/99/41/20/398994120.db2.gz WGGSTKJVDQTTIK-CQSZACIVSA-N 0 0 320.186 2.991 10 0 DFAERN CCCC[NH2+][C@@H](CC(=O)Nc1ccc(C(C)C)cc1)C(=O)[O-] ZINC000006592461 181358686 /nfs/dbraw/zinc/35/86/86/181358686.db2.gz HIWRMUSMHWPBEH-HNNXBMFYSA-N 0 0 306.406 2.982 10 0 DFAERN C[C@@H]1Cc2ccccc2N1[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000006625711 181362360 /nfs/dbraw/zinc/36/23/60/181362360.db2.gz LRPPIQMCSWODTA-SJKOYZFVSA-N 0 0 324.355 2.909 10 0 DFAERN COc1cc(NC(=O)[C@H](C)n2cccc2)cc(OC)c1OC ZINC000006808580 181392478 /nfs/dbraw/zinc/39/24/78/181392478.db2.gz BLIDUVOBNMOXGF-NSHDSACASA-N 0 0 304.346 2.714 10 0 DFAERN CN(CC1CC(O)C1)C(=O)c1cc2ccccc2c(Cl)n1 ZINC000091462983 193059292 /nfs/dbraw/zinc/05/92/92/193059292.db2.gz MMSXGIABADDTCK-UHFFFAOYSA-N 0 0 304.777 2.731 10 0 DFAERN CC(C)(C)NC(=O)N1CC[C@H](Oc2cnc3ccccc3n2)C1 ZINC000618254145 399053866 /nfs/dbraw/zinc/05/38/66/399053866.db2.gz HAHRBZQJJMONMI-LBPRGKRZSA-N 0 0 314.389 2.591 10 0 DFAERN O=C(/C=C/c1cccs1)N1CCC(Oc2cnsn2)CC1 ZINC000618255946 399054211 /nfs/dbraw/zinc/05/42/11/399054211.db2.gz LEEDOKXGFZFSAD-ONEGZZNKSA-N 0 0 321.427 2.683 10 0 DFAERN Cn1cccc1C(=O)N=c1sccn1Cc1ccccc1F ZINC000606442217 399071727 /nfs/dbraw/zinc/07/17/27/399071727.db2.gz KFUWHJYVULFTBN-UHFFFAOYSA-N 0 0 315.373 2.817 10 0 DFAERN Cc1cc(CN(C)C(=O)c2ccc(Br)cc2N)no1 ZINC000094042674 193340500 /nfs/dbraw/zinc/34/05/00/193340500.db2.gz UTXIMPAFFUVGQK-UHFFFAOYSA-N 0 0 324.178 2.600 10 0 DFAERN CN(CC1CC(O)C1)C(=O)c1cc(C(F)(F)F)ccc1F ZINC000094596824 193382108 /nfs/dbraw/zinc/38/21/08/193382108.db2.gz GHUITZPCPFHRHJ-UHFFFAOYSA-N 0 0 305.271 2.687 10 0 DFAERN O=C(OCc1ccccc1)N1CCC[C@@H](NC(F)(F)F)C1 ZINC000095077027 193417374 /nfs/dbraw/zinc/41/73/74/193417374.db2.gz ITKSIJQBHQCRQB-GFCCVEGCSA-N 0 0 302.296 2.897 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(OCC(=O)c2ccccn2)CC1 ZINC000095083590 193418869 /nfs/dbraw/zinc/41/88/69/193418869.db2.gz GBNXABVCYVOEBN-UHFFFAOYSA-N 0 0 320.389 2.680 10 0 DFAERN CC(C)(C)OC(=O)NC[C@@H]1CCCN1c1cc(Cl)ncn1 ZINC000095087672 193420022 /nfs/dbraw/zinc/42/00/22/193420022.db2.gz PHBGXLZWPAYQDF-JTQLQIEISA-N 0 0 312.801 2.624 10 0 DFAERN CCNc1cc(OC)c(I)cc1OC ZINC000095934796 193450426 /nfs/dbraw/zinc/45/04/26/193450426.db2.gz UYUPIXJTFAPQHG-UHFFFAOYSA-N 0 0 307.131 2.740 10 0 DFAERN O=C(CN1C(=O)CSC1=O)c1ccc(Cl)c(Cl)c1 ZINC000008512574 181560898 /nfs/dbraw/zinc/56/08/98/181560898.db2.gz BNLMKFQODMUZNT-UHFFFAOYSA-N 0 0 304.154 2.872 10 0 DFAERN Cc1cc(C)cc(N2C[C@H](C(=O)Nc3ccccn3)CC2=O)c1 ZINC000011355923 181689604 /nfs/dbraw/zinc/68/96/04/181689604.db2.gz XUJJNHBBFYAVKP-CQSZACIVSA-N 0 0 309.369 2.690 10 0 DFAERN Nc1ccc2nc(C(F)(F)F)n(Cc3ccco3)c(=O)c2c1 ZINC000011848883 181710361 /nfs/dbraw/zinc/71/03/61/181710361.db2.gz VSMJSYGTLNEYIU-UHFFFAOYSA-N 0 0 309.247 2.639 10 0 DFAERN O=C(Nc1ccc(I)cc1)c1ccno1 ZINC000042200331 284311729 /nfs/dbraw/zinc/31/17/29/284311729.db2.gz XZPFFQIWYHTBIJ-UHFFFAOYSA-N 0 0 314.082 2.532 10 0 DFAERN C[C@]1(O)[C@H](O)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C ZINC000013651847 181873739 /nfs/dbraw/zinc/87/37/39/181873739.db2.gz PHOVYKPFKOQEIK-QKDSSNGWSA-N 0 0 302.414 2.970 10 0 DFAERN CCC[C@H](C)NC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2C)C1 ZINC000015465912 182004134 /nfs/dbraw/zinc/00/41/34/182004134.db2.gz DMSXXWICEBSOBS-GJZGRUSLSA-N 0 0 302.418 2.961 10 0 DFAERN CN(Cc1cc(=O)n2nc(C3CC3)sc2n1)c1ccccc1 ZINC000015731880 182014454 /nfs/dbraw/zinc/01/44/54/182014454.db2.gz PGXTXBGFVDUODQ-UHFFFAOYSA-N 0 0 312.398 2.665 10 0 DFAERN O=C(CSc1nccn1C[C@H]1CCCO1)Nc1ccccc1 ZINC000015825430 182019092 /nfs/dbraw/zinc/01/90/92/182019092.db2.gz ZXZDNNMVCOOKPF-CQSZACIVSA-N 0 0 317.414 2.793 10 0 DFAERN COc1cc(OC)c(N2C(=O)c3ccncc3C2=O)cc1Cl ZINC000015861585 182022143 /nfs/dbraw/zinc/02/21/43/182022143.db2.gz NAKDMYBKGBMMAN-UHFFFAOYSA-N 0 0 318.716 2.553 10 0 DFAERN CCN(c1ccccc1)[C@@H]1CC(=O)N(c2ccc(O)cc2C)C1=O ZINC000016901822 182064010 /nfs/dbraw/zinc/06/40/10/182064010.db2.gz BHWLNARWVQUMGM-QGZVFWFLSA-N 0 0 324.380 2.859 10 0 DFAERN CC(C)N(Cc1ccccc1)S(=O)(=O)c1cccc(O)c1 ZINC000019733648 182139188 /nfs/dbraw/zinc/13/91/88/182139188.db2.gz MGKKUNURTLIQDM-UHFFFAOYSA-N 0 0 305.399 2.992 10 0 DFAERN CCOC(=O)[C@H](C)Sc1nc(=O)c2c(C)c(C)sc2[nH]1 ZINC000019646339 182134283 /nfs/dbraw/zinc/13/42/83/182134283.db2.gz VQHRXWSNGSKQPY-QMMMGPOBSA-N 0 0 312.416 2.645 10 0 DFAERN Nc1cc(NC(=O)CN2CCc3ccccc3C2)ccc1Cl ZINC000019775286 182147203 /nfs/dbraw/zinc/14/72/03/182147203.db2.gz YPEIOWCSXSGOPC-UHFFFAOYSA-N 0 0 315.804 2.919 10 0 DFAERN C[C@H](CC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccccc1 ZINC000019815465 182153197 /nfs/dbraw/zinc/15/31/97/182153197.db2.gz QKVSSWFEJTZZKD-LLVKDONJSA-N 0 0 308.337 2.703 10 0 DFAERN O=C1c2ccc(Br)cc2N(Cc2ccncc2)C1=O ZINC000019967141 182170999 /nfs/dbraw/zinc/17/09/99/182170999.db2.gz KIYANQXSVLPXQQ-UHFFFAOYSA-N 0 0 317.142 2.574 10 0 DFAERN C[C@H](Nc1ccc(S(N)(=O)=O)cc1)c1c(F)cccc1F ZINC000019991803 182174908 /nfs/dbraw/zinc/17/49/08/182174908.db2.gz OATKJXCWGCFIDN-VIFPVBQESA-N 0 0 312.341 2.785 10 0 DFAERN O=S(=O)(Nc1cccc2c1CCCN2)c1cccc(F)c1 ZINC000020014986 182178370 /nfs/dbraw/zinc/17/83/70/182178370.db2.gz MASPGTQOBHLCEY-UHFFFAOYSA-N 0 0 306.362 2.985 10 0 DFAERN CCc1cccc(NS(=O)(=O)c2cccc(C(N)=S)c2)c1 ZINC000020018639 182179192 /nfs/dbraw/zinc/17/91/92/182179192.db2.gz JSXBEGXKLJODNG-UHFFFAOYSA-N 0 0 320.439 2.684 10 0 DFAERN COc1cccc(OCC(=O)Nc2ccc(Cl)c(N)c2)c1 ZINC000020003573 182176487 /nfs/dbraw/zinc/17/64/87/182176487.db2.gz APZOQYWPMRWAJV-UHFFFAOYSA-N 0 0 306.749 2.948 10 0 DFAERN CCNC(=S)Nc1ccc(C(=O)NCc2ccco2)cc1 ZINC000020115037 182188283 /nfs/dbraw/zinc/18/82/83/182188283.db2.gz TWPFYSLGVRAJSY-UHFFFAOYSA-N 0 0 303.387 2.516 10 0 DFAERN CCCCN(C)C(=O)Cn1c(C)nc2sc(CC)cc2c1=O ZINC000020158352 182193276 /nfs/dbraw/zinc/19/32/76/182193276.db2.gz BOKSJUUIYKFDBE-UHFFFAOYSA-N 0 0 321.446 2.587 10 0 DFAERN COc1ccc(OC)c(NC(=O)CCc2ccccc2N)c1 ZINC000020187550 182195334 /nfs/dbraw/zinc/19/53/34/182195334.db2.gz UIGFZNLWVNNTGV-UHFFFAOYSA-N 0 0 300.358 2.857 10 0 DFAERN CCCn1cc(NC[C@@]2(c3ccc(F)cc3)CCOC2)nn1 ZINC000020236142 182199390 /nfs/dbraw/zinc/19/93/90/182199390.db2.gz IYDHKDSCGSMCSD-INIZCTEOSA-N 0 0 304.369 2.597 10 0 DFAERN COc1cccc(NC(=O)COc2ccc(N)cc2Cl)c1 ZINC000020545510 182229187 /nfs/dbraw/zinc/22/91/87/182229187.db2.gz HQSZAFKYPOCOAU-UHFFFAOYSA-N 0 0 306.749 2.948 10 0 DFAERN NC(=S)c1ccc(C(=O)NCc2ccccc2Cl)cc1 ZINC000021009246 182259530 /nfs/dbraw/zinc/25/95/30/182259530.db2.gz RZVSYDITXLFLHW-UHFFFAOYSA-N 0 0 304.802 2.904 10 0 DFAERN C[C@@H](N[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1Cl ZINC000021813490 182293092 /nfs/dbraw/zinc/29/30/92/182293092.db2.gz UQIFLQQSWFEISL-PSASIEDQSA-N 0 0 308.230 2.831 10 0 DFAERN COc1cccc(NC2=CC(=O)N(Cc3ccccc3)C2=O)c1 ZINC000021945393 182299788 /nfs/dbraw/zinc/29/97/88/182299788.db2.gz JRBXTGWBZIMUJW-UHFFFAOYSA-N 0 0 308.337 2.560 10 0 DFAERN CN(C)c1ccc(NC2=CC(=O)N(Cc3ccccc3)C2=O)cc1 ZINC000021945765 182299837 /nfs/dbraw/zinc/29/98/37/182299837.db2.gz DMFHKRNFFRPFDS-UHFFFAOYSA-N 0 0 321.380 2.617 10 0 DFAERN CCCc1nc2cccnc2n1[C@@H]1CCN(C(=O)C2CCC2)C1 ZINC000065271067 399240408 /nfs/dbraw/zinc/24/04/08/399240408.db2.gz HHPFRCYLQTVOBU-CQSZACIVSA-N 0 0 312.417 2.957 10 0 DFAERN O=C1CO[C@H]([C@H](Oc2ccccc2Cl)c2ccccc2)CN1 ZINC000098180902 193791149 /nfs/dbraw/zinc/79/11/49/193791149.db2.gz VCEPAMNPHAPYGJ-DOTOQJQBSA-N 0 0 317.772 2.975 10 0 DFAERN O=C(/C=C\c1cccs1)NCCn1ccc(C(F)(F)F)n1 ZINC000101323441 193810492 /nfs/dbraw/zinc/81/04/92/193810492.db2.gz HSMSVUGZRNNOIA-ARJAWSKDSA-N 0 0 315.320 2.793 10 0 DFAERN O=C(/C=C\c1ccccc1)NCCn1ccc(C(F)(F)F)n1 ZINC000101323442 193810594 /nfs/dbraw/zinc/81/05/94/193810594.db2.gz XAXBZNUZJLYXBU-SREVYHEPSA-N 0 0 309.291 2.732 10 0 DFAERN COC(=O)c1cccc2[nH]cc(I)c21 ZINC000089203735 284580317 /nfs/dbraw/zinc/58/03/17/284580317.db2.gz AXQJPQYGRJKMHL-UHFFFAOYSA-N 0 0 301.083 2.559 10 0 DFAERN COc1cc(Br)cc(C)c1NC(=O)c1cn[nH]c1 ZINC000037791508 182926135 /nfs/dbraw/zinc/92/61/35/182926135.db2.gz FERWYQUREXNJLX-UHFFFAOYSA-N 0 0 310.151 2.742 10 0 DFAERN COC(=O)C1(Nc2cccc(Br)c2)CCOCC1 ZINC000037960948 182943458 /nfs/dbraw/zinc/94/34/58/182943458.db2.gz GSBWTORPYLNRAM-UHFFFAOYSA-N 0 0 314.179 2.583 10 0 DFAERN CC1CCC(N(C)S(=O)(=O)c2ccc(Cl)nc2)CC1 ZINC000037976570 182947865 /nfs/dbraw/zinc/94/78/65/182947865.db2.gz VJXHIIQCQKSPKJ-UHFFFAOYSA-N 0 0 302.827 2.934 10 0 DFAERN C[C@H]1CCCC[C@H]1NS(=O)(=O)c1cc(Cl)ccc1N ZINC000037928891 182938155 /nfs/dbraw/zinc/93/81/55/182938155.db2.gz QNKXFTNUHTYXCY-JOYOIKCWSA-N 0 0 302.827 2.779 10 0 DFAERN Nc1ccc(Cl)cc1S(=O)(=O)NCCC1CCCC1 ZINC000037929916 182938425 /nfs/dbraw/zinc/93/84/25/182938425.db2.gz RMMIJHYYFFWLQD-UHFFFAOYSA-N 0 0 302.827 2.781 10 0 DFAERN O=S1(=O)CC[C@@H](Nc2c(Cl)cccc2C(F)(F)F)C1 ZINC000038084752 182988288 /nfs/dbraw/zinc/98/82/88/182988288.db2.gz HVHGBDVQPLBABO-SSDOTTSWSA-N 0 0 313.728 2.958 10 0 DFAERN Cc1cc(Br)ccc1C(=O)N(CCCO)C(C)C ZINC000038099733 182989889 /nfs/dbraw/zinc/98/98/89/182989889.db2.gz RTAGKINFPYTCRE-UHFFFAOYSA-N 0 0 314.223 2.991 10 0 DFAERN Cc1cc(N)ccc1NC(=O)CCn1cc(Br)cn1 ZINC000038054056 182983608 /nfs/dbraw/zinc/98/36/08/182983608.db2.gz LSLZWGHITXNUMH-UHFFFAOYSA-N 0 0 323.194 2.565 10 0 DFAERN O=c1c2ccccc2sn1CN(CCO)C1CCCCC1 ZINC000038634974 183004587 /nfs/dbraw/zinc/00/45/87/183004587.db2.gz BSADNVUPCPLKGY-UHFFFAOYSA-N 0 0 306.431 2.648 10 0 DFAERN CCN(CC)S(=O)(=O)c1ccc(NC2CCCCC2)nc1 ZINC000039771100 183021670 /nfs/dbraw/zinc/02/16/70/183021670.db2.gz HFBMHPIKWQVPLM-UHFFFAOYSA-N 0 0 311.451 2.857 10 0 DFAERN O=C(C=C1SC(=O)NC1=O)Nc1ccccc1C(F)(F)F ZINC000039794531 183022499 /nfs/dbraw/zinc/02/24/99/183022499.db2.gz KQYHAVBOYXFPLN-YVMONPNESA-N 0 0 316.260 2.511 10 0 DFAERN O=C(Cn1ccc(=O)c2cccc(F)c21)Nc1ccc(F)cc1 ZINC000039963425 183025039 /nfs/dbraw/zinc/02/50/39/183025039.db2.gz MWGCXPHOIFPDNM-UHFFFAOYSA-N 0 0 314.291 2.918 10 0 DFAERN CCCC(=O)NCCCc1nc2ccccc2n1CCOC ZINC000040204540 183045411 /nfs/dbraw/zinc/04/54/11/183045411.db2.gz OTKDOLHVSDQRPE-UHFFFAOYSA-N 0 0 303.406 2.532 10 0 DFAERN COCCn1c(CCCCCNC(C)=O)nc2ccccc21 ZINC000040211024 183045716 /nfs/dbraw/zinc/04/57/16/183045716.db2.gz YKHQCAAENITNFG-UHFFFAOYSA-N 0 0 303.406 2.532 10 0 DFAERN COCCn1c(CNC(=O)c2ccc(C)cc2)nc2ccccc21 ZINC000040276783 183050821 /nfs/dbraw/zinc/05/08/21/183050821.db2.gz GCFFFJIONVEFMG-UHFFFAOYSA-N 0 0 323.396 2.921 10 0 DFAERN CCNC(=O)Cn1c2ccccc2nc1-c1ccc(OC)cc1 ZINC000040307206 183053652 /nfs/dbraw/zinc/05/36/52/183053652.db2.gz ZRCXAZVOAVDXGH-UHFFFAOYSA-N 0 0 309.369 2.848 10 0 DFAERN COC(=O)c1ccc(Nc2ncnc(NC(C)(C)C)c2N)cc1 ZINC000040680603 183117054 /nfs/dbraw/zinc/11/70/54/183117054.db2.gz FXKKHFRRYJNCDJ-UHFFFAOYSA-N 0 0 315.377 2.799 10 0 DFAERN COc1ccc(Oc2ncnc(Nc3cc(C)on3)c2N)cc1 ZINC000040681182 183117205 /nfs/dbraw/zinc/11/72/05/183117205.db2.gz YWLOARAFUPXULU-UHFFFAOYSA-N 0 0 313.317 2.900 10 0 DFAERN Cc1cc(C)n(-c2ncnc(N3CCc4ccccc43)c2N)n1 ZINC000040687478 183117836 /nfs/dbraw/zinc/11/78/36/183117836.db2.gz NSTSQWHQELPNNO-UHFFFAOYSA-N 0 0 306.373 2.556 10 0 DFAERN COCCNc1ncnc(Nc2ccc(Cl)cc2C)c1N ZINC000040703337 183119743 /nfs/dbraw/zinc/11/97/43/183119743.db2.gz GAECDRTVVFZYJG-UHFFFAOYSA-N 0 0 307.785 2.823 10 0 DFAERN CCNc1ncnc(Nc2ccccc2Br)c1N ZINC000040707367 183120686 /nfs/dbraw/zinc/12/06/86/183120686.db2.gz UYFUODNBSWLUEM-UHFFFAOYSA-N 0 0 308.183 2.997 10 0 DFAERN COc1ccc(OC)c(Nc2ncnc(OC(C)C)c2N)c1 ZINC000040754266 183129635 /nfs/dbraw/zinc/12/96/35/183129635.db2.gz WFKJQABBIGIEJI-UHFFFAOYSA-N 0 0 304.350 2.607 10 0 DFAERN CCCCC(=O)NC(=S)Nc1ccccc1C(=O)OCC ZINC000040898129 183147099 /nfs/dbraw/zinc/14/70/99/183147099.db2.gz RULBGWISMIGFMU-UHFFFAOYSA-N 0 0 308.403 2.867 10 0 DFAERN COc1cccc(NC(=O)c2cnc3c(F)cccc3c2O)c1 ZINC000041055676 183159960 /nfs/dbraw/zinc/15/99/60/183159960.db2.gz CTZOBTSQUNQOJJ-UHFFFAOYSA-N 0 0 312.300 2.928 10 0 DFAERN Nc1ccc(-c2nnnn2-c2ccc(Br)cc2)cc1 ZINC000042013979 183229372 /nfs/dbraw/zinc/22/93/72/183229372.db2.gz ZLFJMFKZESYWEP-UHFFFAOYSA-N 0 0 316.162 2.674 10 0 DFAERN CCN(CCC(N)=S)C(=O)c1ccccc1Br ZINC000042451910 183271967 /nfs/dbraw/zinc/27/19/67/183271967.db2.gz FVPCQNGIEJUNBF-UHFFFAOYSA-N 0 0 315.236 2.587 10 0 DFAERN C[C@H](CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(N)=S ZINC000042456401 183272588 /nfs/dbraw/zinc/27/25/88/183272588.db2.gz VFPMIDAVUIKJFD-SSDOTTSWSA-N 0 0 305.230 2.988 10 0 DFAERN COc1ccc(Br)cc1NC1CCS(=O)CC1 ZINC000042354338 183257239 /nfs/dbraw/zinc/25/72/39/183257239.db2.gz MONSJSITOPJXDK-UHFFFAOYSA-N 0 0 318.236 2.781 10 0 DFAERN CCN(Cc1c(N)cccc1Br)[C@H](C)COC ZINC000042737926 183303350 /nfs/dbraw/zinc/30/33/50/183303350.db2.gz KQWAXKDLDNJCQB-SNVBAGLBSA-N 0 0 301.228 2.888 10 0 DFAERN Cn1c(N)nnc1SCc1cc(Br)cs1 ZINC000043687634 183381007 /nfs/dbraw/zinc/38/10/07/183381007.db2.gz UVHGAEOLIVQNKP-UHFFFAOYSA-N 0 0 305.226 2.514 10 0 DFAERN CC(=O)c1sc2ncn(CCCOC(C)C)c(=O)c2c1C ZINC000047133834 183581589 /nfs/dbraw/zinc/58/15/89/183581589.db2.gz QFDAOJSCHKPGLE-UHFFFAOYSA-N 0 0 308.403 2.784 10 0 DFAERN Nc1cc(C(=O)NC(C2CC2)C2CC2)ccc1Br ZINC000049234294 183720845 /nfs/dbraw/zinc/72/08/45/183720845.db2.gz PAGFYUQHMNIRRP-UHFFFAOYSA-N 0 0 309.207 2.950 10 0 DFAERN CCC1N=NC(=S)N1c1cc(Br)ccc1OC ZINC000049569296 183742631 /nfs/dbraw/zinc/74/26/31/183742631.db2.gz OYSGAOMJCQRPDN-UHFFFAOYSA-N 0 0 314.208 2.890 10 0 DFAERN COC(=O)[C@@H](C)CNc1cc(Br)ccc1OC ZINC000049566709 183742727 /nfs/dbraw/zinc/74/27/27/183742727.db2.gz JDZLAQIRDXXUCL-QMMMGPOBSA-N 0 0 302.168 2.679 10 0 DFAERN O=C(CNS(=O)(=O)c1cccc(Cl)c1)c1ccccc1 ZINC000049921625 183762902 /nfs/dbraw/zinc/76/29/02/183762902.db2.gz PPNHYPIVZCGZOS-UHFFFAOYSA-N 0 0 309.774 2.501 10 0 DFAERN Nc1nc(C(=O)Nc2cc(Br)ccc2F)cs1 ZINC000055185548 183969787 /nfs/dbraw/zinc/96/97/87/183969787.db2.gz WTUNEHZJOMDRIW-UHFFFAOYSA-N 0 0 316.155 2.879 10 0 DFAERN CNC(=O)C[C@@H](C)N(C)C(=O)C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2 ZINC000055386539 183984102 /nfs/dbraw/zinc/98/41/02/183984102.db2.gz KRKWSNYRQANBTL-FPNCAMSMSA-N 0 0 320.477 2.966 10 0 DFAERN CC(C)(C)CNC(=O)c1cc(N)c(F)cc1Br ZINC000061088564 184161164 /nfs/dbraw/zinc/16/11/64/184161164.db2.gz UKVRWLYCWYQCHD-UHFFFAOYSA-N 0 0 303.175 2.946 10 0 DFAERN Cc1cc(N)ccc1NC(=O)c1ccc(Br)cn1 ZINC000061860071 184190217 /nfs/dbraw/zinc/19/02/17/184190217.db2.gz BGEIWDMBTAOSKD-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN Nc1ccc(NC(=O)c2cc(Br)ccc2F)cn1 ZINC000061680576 184182159 /nfs/dbraw/zinc/18/21/59/184182159.db2.gz XROOJUZXVCAZNK-UHFFFAOYSA-N 0 0 310.126 2.818 10 0 DFAERN C[C@H]1CN(CC(=O)c2ccccc2Br)CCCO1 ZINC000061919737 184195605 /nfs/dbraw/zinc/19/56/05/184195605.db2.gz GDHOLSTVIPRTFS-NSHDSACASA-N 0 0 312.207 2.743 10 0 DFAERN O=C(c1c[nH]c2ccccc12)N1CCC(Cn2cccn2)CC1 ZINC000062131105 184207891 /nfs/dbraw/zinc/20/78/91/184207891.db2.gz BJVYSVZFNXQSCH-UHFFFAOYSA-N 0 0 308.385 2.917 10 0 DFAERN O=C1COc2c(Br)cc(Br)cc2N1 ZINC000062563297 184242452 /nfs/dbraw/zinc/24/24/52/184242452.db2.gz VINVOIWLCFTQKN-UHFFFAOYSA-N 0 0 306.941 2.543 10 0 DFAERN CC(C)Oc1ccc(N[C@H]2CCS(=O)(=O)C2)cc1Cl ZINC000062962016 184262553 /nfs/dbraw/zinc/26/25/53/184262553.db2.gz SRZNPIIPRJBVHO-NSHDSACASA-N 0 0 303.811 2.726 10 0 DFAERN O=C(c1ccco1)N1CCC[C@@H](c2nncn2-c2ccccc2)C1 ZINC000065288080 184322467 /nfs/dbraw/zinc/32/24/67/184322467.db2.gz XNICFZGBEAMPKF-CQSZACIVSA-N 0 0 322.368 2.880 10 0 DFAERN O=S(=O)(c1cccc(-c2ccc(O)c(F)c2)c1)N1CCCC1 ZINC000065341241 184325180 /nfs/dbraw/zinc/32/51/80/184325180.db2.gz LZTIAUQAIHYPOT-UHFFFAOYSA-N 0 0 321.373 2.983 10 0 DFAERN O=c1c2ccc[nH]c-2cn1[C@H](Cn1ccnc1)c1ccccc1 ZINC000065422821 184341926 /nfs/dbraw/zinc/34/19/26/184341926.db2.gz OVALTPSIQLKZGX-QGZVFWFLSA-N 0 0 304.353 2.675 10 0 DFAERN Cc1cc2c(cc1O)NC(=O)C[C@H]2Cn1c2ccccc2oc1=O ZINC000065465628 184350065 /nfs/dbraw/zinc/35/00/65/184350065.db2.gz HDNJMUHZGMHOIR-NSHDSACASA-N 0 0 324.336 2.735 10 0 DFAERN CCOc1ccc(CN2CCn3cccc3[C@H]2C)cc1CO ZINC000065395089 184335522 /nfs/dbraw/zinc/33/55/22/184335522.db2.gz FDIOWGLCVHKONN-CQSZACIVSA-N 0 0 300.402 2.956 10 0 DFAERN CCc1noc(CN(CC)C(=O)c2ccc3c(c2)CCCO3)n1 ZINC000065397052 184335939 /nfs/dbraw/zinc/33/59/39/184335939.db2.gz URSQVVHXHFMMFU-UHFFFAOYSA-N 0 0 315.373 2.619 10 0 DFAERN COC(=O)c1coc(C2CCN(C(=O)OC(C)(C)C)CC2)n1 ZINC000066054905 184385943 /nfs/dbraw/zinc/38/59/43/184385943.db2.gz XRIKEHPAKGMDJX-UHFFFAOYSA-N 0 0 310.350 2.576 10 0 DFAERN CN(C(=O)OC(C)(C)C)c1ccc([C@@H]2CCN(C(N)=O)C2)cc1 ZINC000616612655 399489497 /nfs/dbraw/zinc/48/94/97/399489497.db2.gz XCKZOHYAFZIYPV-CYBMUJFWSA-N 0 0 319.405 2.926 10 0 DFAERN CN(C(=O)OC(C)(C)C)c1ccccc1[C@H]1CCN(C(N)=O)C1 ZINC000616611148 399489592 /nfs/dbraw/zinc/48/95/92/399489592.db2.gz NSWDDGWKTUHAFP-LBPRGKRZSA-N 0 0 319.405 2.926 10 0 DFAERN COc1ccc(C=O)cc1OCCCN1CCCCCC1=O ZINC000616580615 399486528 /nfs/dbraw/zinc/48/65/28/399486528.db2.gz XTFMXVJDJSAZOC-UHFFFAOYSA-N 0 0 305.374 2.679 10 0 DFAERN NS(=O)(=O)N1CC[C@H](c2cccc(Cl)c2)c2ccccc21 ZINC000616589818 399487368 /nfs/dbraw/zinc/48/73/68/399487368.db2.gz VWUXOVULIDQSLF-CYBMUJFWSA-N 0 0 322.817 2.886 10 0 DFAERN NS(=O)(=O)N1c2ccccc2CC[C@H]1c1ccccc1F ZINC000616596678 399487729 /nfs/dbraw/zinc/48/77/29/399487729.db2.gz XEXTZLHXGDWYKM-HNNXBMFYSA-N 0 0 306.362 2.523 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCC[C@H](c2cnoc2)C1 ZINC000616603674 399488312 /nfs/dbraw/zinc/48/83/12/399488312.db2.gz UBEYJSBVGMSRKX-ZDUSSCGKSA-N 0 0 306.387 2.633 10 0 DFAERN CS(=O)(=O)N1CCC[C@H](c2nccc3ccccc32)CC1 ZINC000616628613 399491710 /nfs/dbraw/zinc/49/17/10/399491710.db2.gz AYAFRAIYRRUHRT-AWEZNQCLSA-N 0 0 304.415 2.764 10 0 DFAERN CS(=O)(=O)N1CCC[C@@H](c2cc3ccccc3cn2)CC1 ZINC000616627916 399491814 /nfs/dbraw/zinc/49/18/14/399491814.db2.gz LJXXFKBJYSOMKL-CYBMUJFWSA-N 0 0 304.415 2.764 10 0 DFAERN Nc1ncccc1[C@H]1CCCCN1S(=O)(=O)c1ccccc1 ZINC000616615305 399490146 /nfs/dbraw/zinc/49/01/46/399490146.db2.gz LLHGFQAHGYPTFH-OAHLLOKOSA-N 0 0 317.414 2.580 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCC[C@@H]1c1ncccn1 ZINC000616614969 399490320 /nfs/dbraw/zinc/49/03/20/399490320.db2.gz NOVRUXDMSGOSSF-CYBMUJFWSA-N 0 0 306.410 2.528 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(c2ccccc2C(N)=O)CC1 ZINC000616621264 399490838 /nfs/dbraw/zinc/49/08/38/399490838.db2.gz MOHUNGFGQXWFLL-UHFFFAOYSA-N 0 0 304.390 2.900 10 0 DFAERN CC(=O)Nc1ccccc1[C@H]1CNCCN1C(=O)OC(C)(C)C ZINC000616637614 399493423 /nfs/dbraw/zinc/49/34/23/399493423.db2.gz XKYYVPPOQAWILR-OAHLLOKOSA-N 0 0 319.405 2.526 10 0 DFAERN CCOC(=O)c1cccc([C@H]2CCOCCN2C(=O)OCC)c1 ZINC000616661083 399495529 /nfs/dbraw/zinc/49/55/29/399495529.db2.gz YSLIEQPUTIDBBE-OAHLLOKOSA-N 0 0 321.373 2.783 10 0 DFAERN CC(C)(C)OC(=O)N1CCOCC[C@@H]1c1cccc(CCO)c1 ZINC000616658854 399495757 /nfs/dbraw/zinc/49/57/57/399495757.db2.gz LSJLFGALCQEGHD-MRXNPFEDSA-N 0 0 321.417 2.920 10 0 DFAERN CCOC(=O)N1CCOC[C@@H](c2cccc3cccnc32)C1 ZINC000616661786 399495956 /nfs/dbraw/zinc/49/59/56/399495956.db2.gz RYLWFPHJQONCEC-AWEZNQCLSA-N 0 0 300.358 2.807 10 0 DFAERN CC(C)(C)OC(=O)N1CCOCC[C@@H]1c1ccccc1CO ZINC000616659676 399495996 /nfs/dbraw/zinc/49/59/96/399495996.db2.gz NZKKUBHOENHWHN-OAHLLOKOSA-N 0 0 307.390 2.877 10 0 DFAERN OCCN1CC[C@@H](c2cccc3nnccc32)c2ccccc21 ZINC000616675146 399496843 /nfs/dbraw/zinc/49/68/43/399496843.db2.gz NYRQMANEAMSSQW-HNNXBMFYSA-N 0 0 305.381 2.964 10 0 DFAERN NS(=O)(=O)N1CC[C@H](c2ccccc2Cl)c2ccccc21 ZINC000616675924 399497454 /nfs/dbraw/zinc/49/74/54/399497454.db2.gz MYJDRBSKIASOST-LLVKDONJSA-N 0 0 322.817 2.886 10 0 DFAERN CC(C)(C)OC(=O)N1CCc2ccccc2[C@@H]1S(C)(=O)=O ZINC000616676709 399497663 /nfs/dbraw/zinc/49/76/63/399497663.db2.gz PCWLGVVJEFZKQQ-ZDUSSCGKSA-N 0 0 311.403 2.523 10 0 DFAERN CCN1c2ccccc2NC[C@@H]1S(=O)(=O)c1ccccc1 ZINC000616682640 399498187 /nfs/dbraw/zinc/49/81/87/399498187.db2.gz AKDKLYILXLTHAG-INIZCTEOSA-N 0 0 302.399 2.738 10 0 DFAERN CCN1c2ccccc2NC[C@H]1S(=O)(=O)c1ccccc1 ZINC000616682277 399498386 /nfs/dbraw/zinc/49/83/86/399498386.db2.gz AKDKLYILXLTHAG-MRXNPFEDSA-N 0 0 302.399 2.738 10 0 DFAERN CC(=O)Nc1ccc([C@@H]2CN(CCO)c3ccccc3N2)cc1 ZINC000616681699 399498491 /nfs/dbraw/zinc/49/84/91/399498491.db2.gz TWANCEBECALFNB-KRWDZBQOSA-N 0 0 311.385 2.611 10 0 DFAERN CC(=O)Nc1ccc([C@@H]2CNc3ccccc3N2C(N)=O)cc1 ZINC000616687178 399498883 /nfs/dbraw/zinc/49/88/83/399498883.db2.gz WQKQQJURRFXIGK-INIZCTEOSA-N 0 0 310.357 2.697 10 0 DFAERN CNc1cccc([C@@H]2CNc3ccccc3N2S(C)(=O)=O)c1 ZINC000616686620 399499051 /nfs/dbraw/zinc/49/90/51/399499051.db2.gz KVQFLGYAJSWOBO-INIZCTEOSA-N 0 0 317.414 2.661 10 0 DFAERN CNc1cccc([C@H]2CNc3ccccc3N2S(C)(=O)=O)c1 ZINC000616684878 399499072 /nfs/dbraw/zinc/49/90/72/399499072.db2.gz KVQFLGYAJSWOBO-MRXNPFEDSA-N 0 0 317.414 2.661 10 0 DFAERN CN1C(=O)c2cccc(NC(=O)OCc3ccccc3)c2C1=O ZINC000074854172 257121249 /nfs/dbraw/zinc/12/12/49/257121249.db2.gz RNEUXWUZTCXJHA-UHFFFAOYSA-N 0 0 310.309 2.661 10 0 DFAERN C[C@]12CC[C@@H]3[C@@H]([C@H]1CCC2=O)[C@@H](O)C=C1C[C@@H](O)CC[C@@]13C ZINC000256436495 257104398 /nfs/dbraw/zinc/10/43/98/257104398.db2.gz OLPSAOWBSPXZEA-PICZKKKLSA-N 0 0 304.430 2.850 10 0 DFAERN Fc1cnc(N2C[C@H](OCC3CCCC3)[C@H]3OCCC[C@@H]32)nc1 ZINC000503716176 257209741 /nfs/dbraw/zinc/20/97/41/257209741.db2.gz DQFSJCZRFCVQPV-JYJNAYRXSA-N 0 0 321.396 2.559 10 0 DFAERN CC(C)(C)OC(=O)N1C[C@@H]2CC[C@](O)(C(F)(F)F)C[C@H]2C1 ZINC000242592221 257259458 /nfs/dbraw/zinc/25/94/58/257259458.db2.gz OMVWOAHLWKRPRF-OUJBWJOFSA-N 0 0 309.328 2.947 10 0 DFAERN CCc1ccc(C[C@@]2(c3ccc(CC)cc3)NC(N)=NC2=O)cc1 ZINC000071974375 184916164 /nfs/dbraw/zinc/91/61/64/184916164.db2.gz YKHKGJTYBSEEIL-FQEVSTJZSA-N 0 0 321.424 2.694 10 0 DFAERN CC(=O)N(C[C@@H]1CCc2cc(C)ccc2N1C(C)=O)C(C)C ZINC000006071315 134473898 /nfs/dbraw/zinc/47/38/98/134473898.db2.gz VBLMGOZZZOXCTC-KRWDZBQOSA-N 0 0 302.418 2.920 10 0 DFAERN Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)N(C)CCO2 ZINC000006778571 134477585 /nfs/dbraw/zinc/47/75/85/134477585.db2.gz BGZNQRJFPPFSKN-UHFFFAOYSA-N 0 0 318.398 2.624 10 0 DFAERN CC(=O)Oc1ccc(N2C(=O)CC3(CCCC3)CC2=O)cc1 ZINC000006905739 134481006 /nfs/dbraw/zinc/48/10/06/134481006.db2.gz ADZANDCGAUDFKQ-UHFFFAOYSA-N 0 0 301.342 2.826 10 0 DFAERN C[C@H]1Oc2cc(NC(=O)c3cccc(F)c3)ccc2N(C)C1=O ZINC000012126792 134502905 /nfs/dbraw/zinc/50/29/05/134502905.db2.gz VCNKAVOPVLZUBI-SNVBAGLBSA-N 0 0 314.316 2.822 10 0 DFAERN Cc1cccc(N2CCN(C(=O)CC(C)(C)C)[C@H](C)C2=O)c1 ZINC000037275766 134699163 /nfs/dbraw/zinc/69/91/63/134699163.db2.gz VQQKTBUAFCCDDL-CQSZACIVSA-N 0 0 302.418 2.995 10 0 DFAERN CCNC(=O)[C@H]1CC[C@@H](c2ccc(F)cc2)N(C(=O)C2CC2)C1 ZINC000037546043 285579670 /nfs/dbraw/zinc/57/96/70/285579670.db2.gz RFIMLZOCVJSGAY-HOCLYGCPSA-N 0 0 318.392 2.652 10 0 DFAERN O=C1CN(Cc2nc3cccnc3s2)[C@H]2CCCC[C@@H]2N1 ZINC000328848596 296539728 /nfs/dbraw/zinc/53/97/28/296539728.db2.gz AZXIZVCYGSLEFP-JQWIXIFHSA-N 0 0 302.403 2.775 10 0 DFAERN Cc1cn2cc(NS(=O)(=O)Cc3ccc(C)cc3)ccc2n1 ZINC000074859631 145193481 /nfs/dbraw/zinc/19/34/81/145193481.db2.gz KWOPVOYOYAUDSV-UHFFFAOYSA-N 0 0 315.398 2.893 10 0 DFAERN C[C@@H]1CCc2ccccc2N1CCc1nc(C2([NH3+])CCC2)no1 ZINC000261886915 146294527 /nfs/dbraw/zinc/29/45/27/146294527.db2.gz XAJUQAVDMXEUDE-CYBMUJFWSA-N 0 0 312.417 2.791 10 0 DFAERN Nc1ccc(C(=O)NCc2cccnc2OC2CCCC2)cc1 ZINC000262206960 146342892 /nfs/dbraw/zinc/34/28/92/146342892.db2.gz XEZUHCSACCLTBU-UHFFFAOYSA-N 0 0 311.385 2.915 10 0 DFAERN N#C/C(=C/c1cccn1-c1ccccc1)C(=O)NC[C@@H]1CCCO1 ZINC000000520965 264016288 /nfs/dbraw/zinc/01/62/88/264016288.db2.gz MHUYQTVJOWZLFO-NZHZHZHDSA-N 0 0 321.380 2.679 10 0 DFAERN O=c1c(Cl)c[nH]c2c(I)cccc12 ZINC000156971311 425936622 /nfs/dbraw/zinc/93/66/22/425936622.db2.gz HMTRPZZHHXUIOI-UHFFFAOYSA-N 0 0 305.502 2.786 10 0 DFAERN COCCCNC(=S)Nc1c(F)c(F)c(F)c(F)c1F ZINC000002766727 425601944 /nfs/dbraw/zinc/60/19/44/425601944.db2.gz VZLXCZHZVTWHJG-UHFFFAOYSA-N 0 0 314.279 2.705 10 0 DFAERN COc1cc([C@H]([NH3+])C(=O)[O-])ccc1OCc1ccc(C)cc1 ZINC000004227579 425619750 /nfs/dbraw/zinc/61/97/50/425619750.db2.gz QNPBWHNGOMYLGG-INIZCTEOSA-N 0 0 301.342 2.667 10 0 DFAERN CCCNC(=O)CCC(=O)N1C[C@H](C)Sc2ccccc21 ZINC000006857650 425630193 /nfs/dbraw/zinc/63/01/93/425630193.db2.gz VMHNWPWKOHYQAY-LBPRGKRZSA-N 0 0 306.431 2.820 10 0 DFAERN Nc1ccc2ncn(-c3cccc(Br)c3)c(=O)c2c1 ZINC000011848664 425714516 /nfs/dbraw/zinc/71/45/16/425714516.db2.gz CJHTZDYISWGYOS-UHFFFAOYSA-N 0 0 316.158 2.730 10 0 DFAERN CC[C@H](C)N(C(=O)Nc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000012175983 425719939 /nfs/dbraw/zinc/71/99/39/425719939.db2.gz RLPWUUYWXAZZQJ-JSGCOSHPSA-N 0 0 310.419 2.506 10 0 DFAERN COc1ccc(CCNC(=O)CN(C)Cc2cccs2)cc1 ZINC000015299333 425781217 /nfs/dbraw/zinc/78/12/17/425781217.db2.gz VZAXJBQHQRAGBP-UHFFFAOYSA-N 0 0 318.442 2.547 10 0 DFAERN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4[C@H](O)[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O ZINC000013674176 425758579 /nfs/dbraw/zinc/75/85/79/425758579.db2.gz RFMKWBMPDNCUNR-TYCCGKPKSA-N 0 0 306.446 2.930 10 0 DFAERN NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1 ZINC000028711911 425822179 /nfs/dbraw/zinc/82/21/79/425822179.db2.gz WELQTBDQZUFHMC-UHFFFAOYSA-N 0 0 316.304 2.988 10 0 in-vivo DFAERN CC[C@H](C)NC(=O)[C@@H]1CCN(c2ccc(Cl)cc2C)C1=O ZINC000037573782 425848759 /nfs/dbraw/zinc/84/87/59/425848759.db2.gz LFPNEPQJXZWSPN-AAEUAGOBSA-N 0 0 308.809 2.916 10 0 DFAERN Cc1nc(C[C@@H]2CCCN(C(=O)N[C@H]3CC[C@@H](C)C3)C2)no1 ZINC000333006994 268368970 /nfs/dbraw/zinc/36/89/70/268368970.db2.gz AGIDKQIYVYDOMF-XBFCOCLRSA-N 0 0 306.410 2.531 10 0 DFAERN CC(=O)N[C@@H]1CCCN(C(=O)Nc2ccc(F)c(C3CC3)c2)C1 ZINC000333024086 268369585 /nfs/dbraw/zinc/36/95/85/268369585.db2.gz FYOUVZSJCNVUGB-CQSZACIVSA-N 0 0 319.380 2.836 10 0 DFAERN Cc1c(NC(=O)[C@@H]2OCC[C@@H]2C(C)C)cnn1C1CCOCC1 ZINC000333031556 268370071 /nfs/dbraw/zinc/37/00/71/268370071.db2.gz BYMWYDWDLYQJGV-GDBMZVCRSA-N 0 0 321.421 2.543 10 0 DFAERN O=C(N[C@@H]1C[C@@H]2OCCC[C@H]12)c1nc(C2CC2)n2ccccc12 ZINC000333029777 268370168 /nfs/dbraw/zinc/37/01/68/268370168.db2.gz BVZONDBRQGWHQA-NFAWXSAZSA-N 0 0 311.385 2.509 10 0 DFAERN Cc1cnc(-c2cccc(NC(=O)N3CC(O)(C4CC4)C3)c2)o1 ZINC000333051061 268371795 /nfs/dbraw/zinc/37/17/95/268371795.db2.gz QGNXLGPJMQAKIV-UHFFFAOYSA-N 0 0 313.357 2.639 10 0 DFAERN O=C(Cc1noc2ccc(F)cc21)N1CCO[C@H]2CCCC[C@H]21 ZINC000333210398 268382840 /nfs/dbraw/zinc/38/28/40/268382840.db2.gz ZNMOBUSWTRUIHN-ZBFHGGJFSA-N 0 0 318.348 2.679 10 0 DFAERN Cc1nc2c(nccc2C(=O)N2CCC(OCC(C)C)CC2)[nH]1 ZINC000333215488 268383270 /nfs/dbraw/zinc/38/32/70/268383270.db2.gz CJRFDRIJBJPVHF-UHFFFAOYSA-N 0 0 316.405 2.544 10 0 DFAERN Cc1nc(C(C)C)oc1CSc1nnc(CO)n1C1CC1 ZINC000333243927 268385539 /nfs/dbraw/zinc/38/55/39/268385539.db2.gz IYMRDWJSYGCLTG-UHFFFAOYSA-N 0 0 308.407 2.817 10 0 DFAERN CC(C)n1c([C@@H]2OCC[C@@H]2C)nnc1N1CC[C@]2(CCOC2)C1 ZINC000333243973 268385646 /nfs/dbraw/zinc/38/56/46/268385646.db2.gz QOIGOSBJUPXJMY-VBQJREDUSA-N 0 0 320.437 2.573 10 0 DFAERN CC(C)n1c([C@H]2CCOC2)nnc1N1CC(C)(C)OC(C)(C)C1 ZINC000333253968 268386661 /nfs/dbraw/zinc/38/66/61/268386661.db2.gz SNIPAYIIFIXKBQ-ZDUSSCGKSA-N 0 0 322.453 2.757 10 0 DFAERN COCCN(C(=O)c1ccnc2[nH]c(C)nc21)[C@H]1CC[C@@H](C)C1 ZINC000333258965 268387099 /nfs/dbraw/zinc/38/70/99/268387099.db2.gz LTMOJHPZZZYWHC-YPMHNXCESA-N 0 0 316.405 2.544 10 0 DFAERN Cc1nc([C@H](C)NC(=O)c2cc(N3CCCC3)ccn2)cs1 ZINC000333290557 268389546 /nfs/dbraw/zinc/38/95/46/268389546.db2.gz AJGTTWSIWNQXJA-NSHDSACASA-N 0 0 316.430 2.938 10 0 DFAERN C[C@@H]1CC[C@H](NC(=O)N2CCC(Cc3nccn3C)CC2)C1 ZINC000333301607 268390667 /nfs/dbraw/zinc/39/06/67/268390667.db2.gz HQPOQNOHZQUDCT-HIFRSBDPSA-N 0 0 304.438 2.573 10 0 DFAERN Cc1ncc(NC(=O)N(C)[C@@H](C)c2cnn(C)c2)c(C2CC2)n1 ZINC000333351277 268393020 /nfs/dbraw/zinc/39/30/20/268393020.db2.gz VVHNLDHLAJVHJZ-JTQLQIEISA-N 0 0 314.393 2.621 10 0 DFAERN CSc1nccc(N2CCC[C@H]2CNC(=O)OC(C)(C)C)n1 ZINC000095076707 426362964 /nfs/dbraw/zinc/36/29/64/426362964.db2.gz DLQWUGNKIFYTAB-NSHDSACASA-N 0 0 324.450 2.692 10 0 DFAERN CSc1nccc(N2CC[C@@H](CNC(=O)OC(C)(C)C)C2)n1 ZINC000095076699 426363150 /nfs/dbraw/zinc/36/31/50/426363150.db2.gz LJAHATVUUVNTIS-NSHDSACASA-N 0 0 324.450 2.550 10 0 DFAERN CN(Cc1cncs1)C[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000095075364 426363408 /nfs/dbraw/zinc/36/34/08/426363408.db2.gz LKRPIAZKRSOFRM-LBPRGKRZSA-N 0 0 311.451 2.974 10 0 DFAERN Cc1nccnc1N(C)C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000095075153 426363742 /nfs/dbraw/zinc/36/37/42/426363742.db2.gz LSXBAAYQVQFLRJ-AWEZNQCLSA-N 0 0 320.437 2.868 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](Oc2nc3ccccc3[nH]2)C1 ZINC000095083110 426363856 /nfs/dbraw/zinc/36/38/56/426363856.db2.gz WODUVCITKWAMHI-NSHDSACASA-N 0 0 303.362 2.951 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1C[S@](=O)Cc1ccncc1 ZINC000095086132 426364111 /nfs/dbraw/zinc/36/41/11/426364111.db2.gz NRMRQVREJJJRIQ-FPTDNZKUSA-N 0 0 324.446 2.730 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](COCC(=O)c2ccco2)C1 ZINC000095084134 426364532 /nfs/dbraw/zinc/36/45/32/426364532.db2.gz ZEXPTUGWRBMBIW-LBPRGKRZSA-N 0 0 309.362 2.736 10 0 DFAERN Cc1ccnc([S@](=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)c1 ZINC000095090342 426365385 /nfs/dbraw/zinc/36/53/85/426365385.db2.gz QCNKDJUECRWACR-QKVFXAPYSA-N 0 0 310.419 2.507 10 0 DFAERN CCOC(=O)c1cc2cc(C)c[n+]([O-])c2n1C(=O)OC(C)(C)C ZINC000095937050 426375451 /nfs/dbraw/zinc/37/54/51/426375451.db2.gz GXJPUQCXMKIKFC-UHFFFAOYSA-N 0 0 320.345 2.543 10 0 DFAERN CCOC(=O)c1cnc(N2CCCCC2)nc1C(F)(F)F ZINC000096331721 426414377 /nfs/dbraw/zinc/41/43/77/426414377.db2.gz RRECFHZKSPQKEL-UHFFFAOYSA-N 0 0 303.284 2.662 10 0 DFAERN CCOC(=O)C(O)=C(C)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000100026286 426480669 /nfs/dbraw/zinc/48/06/69/426480669.db2.gz VOYYSKVIYBQRRG-MRVPVSSYSA-N 0 0 302.248 2.656 10 0 DFAERN Cc1n[nH]c(C)c1CN1C[C@@H](c2cc(F)cc(F)c2F)CC1=O ZINC000098180218 426480671 /nfs/dbraw/zinc/48/06/71/426480671.db2.gz KPDSUGAHNBSNAC-JTQLQIEISA-N 0 0 323.318 2.960 10 0 DFAERN N[C@H]1c2cc(Br)ccc2N(Cc2ccccc2)C1=O ZINC000100236540 426481348 /nfs/dbraw/zinc/48/13/48/426481348.db2.gz JTQDYCDRJBPFDY-AWEZNQCLSA-N 0 0 317.186 2.996 10 0 DFAERN COC(=O)c1ccc(Cl)c(C#Cc2cnc3ccnn3c2)c1 ZINC000207941700 426547385 /nfs/dbraw/zinc/54/73/85/426547385.db2.gz YXIMEDZDPKZXPG-UHFFFAOYSA-N 0 0 311.728 2.569 10 0 DFAERN CSc1cccc(-c2ccccc2C[S@](=O)CC(N)=O)c1 ZINC000219744945 426574703 /nfs/dbraw/zinc/57/47/03/426574703.db2.gz MYHWPSWDSLPUBV-NRFANRHFSA-N 0 0 319.451 2.810 10 0 DFAERN COc1ccc(/C(CO)=C(\CO)c2ccc(OC)cc2)cc1 ZINC000224005861 426591792 /nfs/dbraw/zinc/59/17/92/426591792.db2.gz SRHYHGSQPNSVFM-ISLYRVAYSA-N 0 0 300.354 2.599 10 0 DFAERN Nc1nc(-n2ncc3ccccc32)nc(Cl)c1Br ZINC000223983761 426591905 /nfs/dbraw/zinc/59/19/05/426591905.db2.gz POZZGZMCZPMLTE-UHFFFAOYSA-N 0 0 324.569 2.814 10 0 DFAERN CCOc1ccc(NC(=O)COc2cccc(C)c2)c(N)c1 ZINC000226358732 426619404 /nfs/dbraw/zinc/61/94/04/426619404.db2.gz MCZRINUYAKSNHA-UHFFFAOYSA-N 0 0 300.358 2.993 10 0 DFAERN COC(=O)c1sc2cnc(SC)nc2c1-c1cnn(C)c1 ZINC000215974224 426555777 /nfs/dbraw/zinc/55/57/77/426555777.db2.gz QAIPKWHIRXNDGV-UHFFFAOYSA-N 0 0 320.399 2.600 10 0 DFAERN C[C@H](c1cnn(C)c1)N(C)C(=O)NC[C@@H]1[C@@H]2Cc3ccccc3[C@H]12 ZINC000245730120 426768599 /nfs/dbraw/zinc/76/85/99/426768599.db2.gz IASKZMQDPIHCFA-IUHNQTRMSA-N 0 0 324.428 2.708 10 0 DFAERN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1NC(=O)c1cnn2ccncc12 ZINC000248969651 271263998 /nfs/dbraw/zinc/26/39/98/271263998.db2.gz PAJKBDLOALQACC-NFAWXSAZSA-N 0 0 300.406 2.920 10 0 DFAERN O=c1c2cncnc2ccn1Cc1csc(C2CCCC2)n1 ZINC000333363489 271371378 /nfs/dbraw/zinc/37/13/78/271371378.db2.gz YANXMFKUZNOPST-UHFFFAOYSA-N 0 0 312.398 2.954 10 0 DFAERN C[C@@H]1CCc2nc(NC(=O)c3cnn4ncccc34)sc2C1 ZINC000333457268 271375550 /nfs/dbraw/zinc/37/55/50/271375550.db2.gz OUEUWEKGYKAIDO-SECBINFHSA-N 0 0 313.386 2.563 10 0 DFAERN CCn1cc([C@H]2OCC[C@@H]2NC(=O)N2CCC[C@H](C)CC2)cn1 ZINC000333694065 271385895 /nfs/dbraw/zinc/38/58/95/271385895.db2.gz JMZPYSFCDHQTHD-CWRNSKLLSA-N 0 0 320.437 2.565 10 0 DFAERN CC[C@@H]1c2nccn2CCCN1C(=O)c1nn(C)c2ccccc21 ZINC000253413326 427206641 /nfs/dbraw/zinc/20/66/41/427206641.db2.gz UMRXSVULWCFXGQ-CQSZACIVSA-N 0 0 323.400 2.767 10 0 DFAERN O=C1[C@H]2C[C@H]3[C@@H]1O[C@]1(C4CCCC4)[C@@H]3[C@@H]2C(=O)N1c1ccccc1 ZINC000256047306 427304037 /nfs/dbraw/zinc/30/40/37/427304037.db2.gz LUCNELDSDSDTGN-HRXIDLGASA-N 0 0 323.392 2.770 10 0 DFAERN Cc1c(Cl)cccc1NCC(=O)NN=Cc1cccc(O)c1 ZINC000257352392 427335742 /nfs/dbraw/zinc/33/57/42/427335742.db2.gz KZABYHWPFMAZKW-UHFFFAOYSA-N 0 0 317.776 2.916 10 0 DFAERN O=Cc1c(I)c(F)ccc1OC(F)F ZINC000575659301 430088112 /nfs/dbraw/zinc/08/81/12/430088112.db2.gz LWSMQKXQUAGXMT-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN O=Cc1ccc(I)c(F)c1OC(F)F ZINC000575659478 430088479 /nfs/dbraw/zinc/08/84/79/430088479.db2.gz OWIFSNUDKJVIJW-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN Cc1c(O)cc(OC(F)F)cc1I ZINC000575663561 430088575 /nfs/dbraw/zinc/08/85/75/430088575.db2.gz ATIKVAMYJKTJCR-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN Oc1ccc(I)c(F)c1OC(F)F ZINC000575660316 430088611 /nfs/dbraw/zinc/08/86/11/430088611.db2.gz RYARCLIBOVSCFT-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN COc1c(O)cc(I)cc1OC(F)F ZINC000575662417 430088851 /nfs/dbraw/zinc/08/88/51/430088851.db2.gz ZQJFDFGKYWEFPK-UHFFFAOYSA-N 0 0 316.041 2.607 10 0 DFAERN O=Cc1c(F)cc(I)cc1OC(F)F ZINC000575660306 430089013 /nfs/dbraw/zinc/08/90/13/430089013.db2.gz XNSZQNULIVADBW-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN Cc1c(I)c(O)ccc1OC(F)F ZINC000575663544 430089033 /nfs/dbraw/zinc/08/90/33/430089033.db2.gz ADWWZCSSESRXLO-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN Cc1cc(I)cc(O)c1OC(F)F ZINC000575663664 430090143 /nfs/dbraw/zinc/09/01/43/430090143.db2.gz HABUZADJNPOGHJ-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN NC(=O)c1cc(Cl)cc(Br)c1OC(F)F ZINC000575675482 430091873 /nfs/dbraw/zinc/09/18/73/430091873.db2.gz FXALSVVXOVDZMJ-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN NC(=O)c1ccc(OC(F)(F)F)c(F)c1Br ZINC000575689666 430092446 /nfs/dbraw/zinc/09/24/46/430092446.db2.gz YZMXANYGKVTDFQ-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN CCc1ccc(Br)c(C(N)=O)c1Br ZINC000575695587 430092825 /nfs/dbraw/zinc/09/28/25/430092825.db2.gz PZVKUVJJANVZJC-UHFFFAOYSA-N 0 0 306.985 2.873 10 0 DFAERN NC(=O)c1cc(Br)cc(F)c1OC(F)(F)F ZINC000575688675 430093028 /nfs/dbraw/zinc/09/30/28/430093028.db2.gz YEILWSGCHWTMEQ-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN CCOC(=O)Cc1cc(OCC)cc(Br)c1OC ZINC000575700499 430094101 /nfs/dbraw/zinc/09/41/01/430094101.db2.gz SGCJKURMNMKBDG-UHFFFAOYSA-N 0 0 317.179 2.962 10 0 DFAERN CCOC(=O)c1ccc(C)c(I)c1OC ZINC000575705533 430095646 /nfs/dbraw/zinc/09/56/46/430095646.db2.gz HKNLQGINBCMWOL-UHFFFAOYSA-N 0 0 320.126 2.785 10 0 DFAERN COC(=O)c1cc(OC(F)F)cc(Br)c1OC ZINC000575711197 430095844 /nfs/dbraw/zinc/09/58/44/430095844.db2.gz RQFWTUBBVSTPML-UHFFFAOYSA-N 0 0 311.078 2.846 10 0 DFAERN CCOC(=O)c1c(O)cc(OC(F)F)cc1Br ZINC000575700719 430095906 /nfs/dbraw/zinc/09/59/06/430095906.db2.gz WKKDPDSCDHPCKJ-UHFFFAOYSA-N 0 0 311.078 2.933 10 0 DFAERN Nc1cc(I)cc(C(F)(F)F)c1O ZINC000575727437 430096543 /nfs/dbraw/zinc/09/65/43/430096543.db2.gz DXURXDBMBSRTJC-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN Cc1c(N)c(I)ccc1Br ZINC000575720697 430096973 /nfs/dbraw/zinc/09/69/73/430096973.db2.gz PWEMGXVEEHIMRG-UHFFFAOYSA-N 0 0 311.948 2.944 10 0 DFAERN Nc1c(Br)ccc(F)c1I ZINC000575723659 430097019 /nfs/dbraw/zinc/09/70/19/430097019.db2.gz ZIQMKEIBKSUZGC-UHFFFAOYSA-N 0 0 315.911 2.775 10 0 DFAERN CCOC(=O)Cc1c(C(F)(F)F)ccc(N)c1OC(F)F ZINC000575723561 430097424 /nfs/dbraw/zinc/09/74/24/430097424.db2.gz CBCZEZKXTIDSFX-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN COC(=O)c1c(OC(F)(F)F)ccc(N)c1OC(F)F ZINC000575730313 430098074 /nfs/dbraw/zinc/09/80/74/430098074.db2.gz QDZQIOPRVKYNQE-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN COc1ccc(N)c(C(F)(F)F)c1I ZINC000575728066 430098519 /nfs/dbraw/zinc/09/85/19/430098519.db2.gz NLNAJGAWPDOCPQ-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN COC(=O)c1ccc(OC(F)F)c(N)c1OC(F)(F)F ZINC000575728762 430098744 /nfs/dbraw/zinc/09/87/44/430098744.db2.gz IGRNRQYOWYBCNL-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN COC(=O)c1cc(N)c(OC(F)(F)F)cc1OC(F)(F)F ZINC000575730771 430098786 /nfs/dbraw/zinc/09/87/86/430098786.db2.gz RYXZHMTUABBSOS-UHFFFAOYSA-N 0 0 319.157 2.853 10 0 DFAERN COc1cc(C(=O)C(C)(C)OC(C)=O)ccc1Br ZINC000575362095 430078414 /nfs/dbraw/zinc/07/84/14/430078414.db2.gz BEDPJKRZNGDZPR-UHFFFAOYSA-N 0 0 315.163 2.982 10 0 DFAERN C[C@]12CC[C@@H]3[C@H]([C@@H]1CCC2=O)[C@@H](O)C=C1C[C@@H](O)CC[C@@]13C ZINC000575346447 430078694 /nfs/dbraw/zinc/07/86/94/430078694.db2.gz OLPSAOWBSPXZEA-IUIGPBDMSA-N 0 0 304.430 2.850 10 0 DFAERN COC(=O)Cc1ccc(C(F)(F)F)c(N)c1Br ZINC000575380288 430080272 /nfs/dbraw/zinc/08/02/72/430080272.db2.gz VZWXKHDASGNUKD-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN COC(=O)Cc1c(N)c(Br)ccc1C(F)(F)F ZINC000575379715 430080459 /nfs/dbraw/zinc/08/04/59/430080459.db2.gz ACCOAIZRCBSJMD-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN OC[C@H]1Cc2occc2CN1Cc1cc(Br)co1 ZINC000575407897 430083812 /nfs/dbraw/zinc/08/38/12/430083812.db2.gz JTZJHACTETVDIL-LLVKDONJSA-N 0 0 312.163 2.554 10 0 DFAERN CC(C)(C)OC(=O)NC12CC(I)(C1)C2 ZINC000575441160 430084694 /nfs/dbraw/zinc/08/46/94/430084694.db2.gz MPNNXORJGCGRFJ-UHFFFAOYSA-N 0 0 309.147 2.621 10 0 DFAERN C[C@H](NN)c1scc(Br)c1Br ZINC000575577125 430085034 /nfs/dbraw/zinc/08/50/34/430085034.db2.gz GFNSPZLYHRUREQ-VKHMYHEASA-N 0 0 300.019 2.797 10 0 DFAERN O=Cc1nnc(-c2sccc2I)s1 ZINC000575570695 430085053 /nfs/dbraw/zinc/08/50/53/430085053.db2.gz KYIAEYUADBUVFW-UHFFFAOYSA-N 0 0 322.152 2.684 10 0 DFAERN C[C@H]1CN(C(=O)OC(C)(C)C)Cc2cnc(Br)n21 ZINC000575624515 430085269 /nfs/dbraw/zinc/08/52/69/430085269.db2.gz JQGCQQDLLCDFCU-QMMMGPOBSA-N 0 0 316.199 2.957 10 0 DFAERN CCOc1cc(I)cc(C(C)=O)c1C#N ZINC000575644773 430087141 /nfs/dbraw/zinc/08/71/41/430087141.db2.gz IVXXREKAIBXOMV-UHFFFAOYSA-N 0 0 315.110 2.764 10 0 DFAERN COC(=O)Cc1ccc(N)c(C(F)(F)F)c1OC(F)(F)F ZINC000575638360 430087514 /nfs/dbraw/zinc/08/75/14/430087514.db2.gz SFGCWYDLRUAZDV-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN CC(=O)c1cc(I)cc(C(F)(F)F)n1 ZINC000095766366 277106284 /nfs/dbraw/zinc/10/62/84/277106284.db2.gz GGCDLTNXKCZCLZ-UHFFFAOYSA-N 0 0 315.032 2.908 10 0 DFAERN CC1(C)CC[C@](NCC(F)(F)F)(C(N)=O)c2ccccc21 ZINC000037971535 278285174 /nfs/dbraw/zinc/28/51/74/278285174.db2.gz WAVWXIPKKPDJFS-CQSZACIVSA-N 0 0 300.324 2.591 10 0 DFAERN CC(C)(C)OC(=O)N1CCC([S@@](=O)c2ccncc2)CC1 ZINC000095083653 278382578 /nfs/dbraw/zinc/38/25/78/278382578.db2.gz YKECDGFIDPMPOJ-OAQYLSRUSA-N 0 0 310.419 2.589 10 0 DFAERN C[C@H]1CN(c2nccc(Cl)n2)CCN1C(=O)OC(C)(C)C ZINC000095090723 278447201 /nfs/dbraw/zinc/44/72/01/278447201.db2.gz OBTICFWMZWRNPC-JTQLQIEISA-N 0 0 312.801 2.576 10 0 DFAERN CC(C)[C@@H]1N(C(=O)[C@@H]2CCC[C@@H](C(N)=O)C2)C[C@]12CCCO2 ZINC000329481793 280054972 /nfs/dbraw/zinc/05/49/72/280054972.db2.gz VXUXYXBXAQSBAD-VWPFQQQWSA-N 0 0 308.422 2.744 10 0 DFAERN CC(C)[C@@H]1N(C(=O)c2nnc(C(C)(C)C)s2)C[C@]12CCCO2 ZINC000329485702 280063422 /nfs/dbraw/zinc/06/34/22/280063422.db2.gz XEPPDEHHTIIAQH-MEDUHNTESA-N 0 0 323.462 2.865 10 0 DFAERN CC(C)c1ccc([C@@H](C(=O)OC(C)(C)C)[C@H]([NH3+])C(=O)[O-])cc1 ZINC000091365401 280614392 /nfs/dbraw/zinc/61/43/92/280614392.db2.gz GIQYMKQFMDZLMA-KGLIPLIRSA-N 0 0 307.390 2.647 10 0 DFAERN C[Si](C)(C)c1ccnc([Si](C)(C)C)c1Br ZINC000196048785 300888665 /nfs/dbraw/zinc/88/86/65/300888665.db2.gz QVFKXHFAHHZXGX-UHFFFAOYSA-N 0 0 302.364 2.935 10 0 DFAERN CCOc1ccc(Br)c(C[C@@H](CC)NC=O)c1 ZINC000584604215 337371258 /nfs/dbraw/zinc/37/12/58/337371258.db2.gz SSXSTMGFVBIXGJ-LLVKDONJSA-N 0 0 300.196 2.915 10 0 DFAERN COc1ccc(C(=O)[C@@H]2CCCC[C@@H]2N2CCOCC2)cc1 ZINC000584605308 337371480 /nfs/dbraw/zinc/37/14/80/337371480.db2.gz LLCHKWVLLALLPM-SJORKVTESA-N 0 0 303.402 2.769 10 0 DFAERN Fc1ccc(N2CCC3(CC2)OCCO3)cc1Br ZINC000584615490 337372744 /nfs/dbraw/zinc/37/27/44/337372744.db2.gz WYWRHTOCHXYXGU-UHFFFAOYSA-N 0 0 316.170 2.932 10 0 DFAERN CS(=O)(=O)c1ccc2c(c1)C(=O)C[C@H]2c1ccc(F)cc1 ZINC000584618281 337373164 /nfs/dbraw/zinc/37/31/64/337373164.db2.gz SDOATBRNVZCWIC-AWEZNQCLSA-N 0 0 304.342 2.948 10 0 DFAERN CS(=O)(=O)c1ccc2c(c1)C(=O)C[C@@H]2c1ccc(F)cc1 ZINC000584618290 337373263 /nfs/dbraw/zinc/37/32/63/337373263.db2.gz SDOATBRNVZCWIC-CQSZACIVSA-N 0 0 304.342 2.948 10 0 DFAERN COC(=O)c1ccc(OC(F)(F)F)c(-c2ccn(C)n2)c1 ZINC000584597179 337374322 /nfs/dbraw/zinc/37/43/22/337374322.db2.gz JELRFLSSAPVDFQ-UHFFFAOYSA-N 0 0 300.236 2.772 10 0 DFAERN COC(=O)c1cccc(-c2cc(=O)c3ccc(OC)nc3o2)c1 ZINC000584597363 337374371 /nfs/dbraw/zinc/37/43/71/337374371.db2.gz HTELAJPXQWDJLK-UHFFFAOYSA-N 0 0 311.293 2.650 10 0 DFAERN CS(=O)(=O)c1nnc(Cc2ccc(Cl)cc2Cl)s1 ZINC000584625930 337375929 /nfs/dbraw/zinc/37/59/29/337375929.db2.gz JTDFEGPYRLDOHN-UHFFFAOYSA-N 0 0 323.226 2.839 10 0 DFAERN CCc1[nH]c(=O)c(C(=O)NCCC(C)C)cc1Br ZINC000584632648 337377183 /nfs/dbraw/zinc/37/71/83/337377183.db2.gz IOXZPRHAFHYHDW-UHFFFAOYSA-N 0 0 315.211 2.888 10 0 DFAERN COC(=O)c1ccc2ncccc2c1I ZINC000584640007 337379785 /nfs/dbraw/zinc/37/97/85/337379785.db2.gz UCNMICKMKFNISF-UHFFFAOYSA-N 0 0 313.094 2.626 10 0 DFAERN NC(=O)c1cnc2cncc(-c3ccc(Cl)cc3F)c2n1 ZINC000584649835 337380624 /nfs/dbraw/zinc/38/06/24/337380624.db2.gz OYVZLGHPQNKKQV-UHFFFAOYSA-N 0 0 302.696 2.583 10 0 DFAERN CCC[C@H](Oc1ccccc1OCC(=O)OCC)C(=O)OCC ZINC000584651486 337380847 /nfs/dbraw/zinc/38/08/47/337380847.db2.gz XWZIVEYTYXFFQG-HNNXBMFYSA-N 0 0 324.373 2.739 10 0 DFAERN Cc1c(C(=O)N2CC[C@@H]3CCC[C@H]32)cccc1N1CCNC1=O ZINC000330248319 533764239 /nfs/dbraw/zinc/76/42/39/533764239.db2.gz MEIRIWJITIFJHU-XJKSGUPXSA-N 0 0 313.401 2.744 10 0 DFAERN Cc1nnc([C@@H]2CCCCN2C(=O)[C@H]2CCc3ccccc32)[nH]1 ZINC000328756543 534555202 /nfs/dbraw/zinc/55/52/02/534555202.db2.gz UHFKRYCMZMEBOA-HOTGVXAUSA-N 0 0 310.401 2.897 10 0 DFAERN O=C(C[C@@H]1CCCCNC1=O)N1CCO[C@@H](c2ccccc2)C1 ZINC000328798132 534686273 /nfs/dbraw/zinc/68/62/73/534686273.db2.gz WKNLXZQGAFLFJN-JKSUJKDBSA-N 0 0 316.401 2.733 10 0 DFAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CCOC[C@H](C2CCC2)C1 ZINC000329225920 534686922 /nfs/dbraw/zinc/68/69/22/534686922.db2.gz GYHLJFBPADTBQL-CABCVRRESA-N 0 0 308.422 2.551 10 0 DFAERN Brc1ccc(Br)c(CNC2COC2)c1 ZINC000306646264 526639115 /nfs/dbraw/zinc/63/91/15/526639115.db2.gz OMMVGTGSBKWMTK-UHFFFAOYSA-N 0 0 321.012 2.700 10 0 DFAERN CCCN(C[C@@H]1CCCCO1)C(=O)C[C@H]1CCCCNC1=O ZINC000329270395 528120023 /nfs/dbraw/zinc/12/00/23/528120023.db2.gz HMHFGOFZLQQTFE-CABCVRRESA-N 0 0 310.438 2.941 10 0 DFAERN CC1(C)CN(C(=O)C[C@@H]2CCCCC(=O)N2)[C@H]1[C@@H]1CCCO1 ZINC000329568598 529078089 /nfs/dbraw/zinc/07/80/89/529078089.db2.gz LPLAWQJFEIEWRM-XEZPLFJOSA-N 0 0 308.422 2.692 10 0 DFAERN COc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O)c1)CC2=O ZINC000002030715 560124833 /nfs/dbraw/zinc/12/48/33/560124833.db2.gz LWBHKKLWSUFUNZ-HNNXBMFYSA-N 0 0 316.309 2.822 10 0 endogenous,in-man DFAERN CC(C)[N@H+](CCC(=O)[O-])CCC(=O)Nc1ccccc1Cl ZINC000037596315 600223088 /nfs/dbraw/zinc/22/30/88/600223088.db2.gz GHXPFXBBFUJSAF-UHFFFAOYSA-N 0 0 312.797 2.854 10 0 DFAERN C[C@H]1C[C@@H]([NH2+]Cc2ccoc2C(=O)[O-])CN1Cc1ccccc1 ZINC000398062383 605116226 /nfs/dbraw/zinc/11/62/26/605116226.db2.gz WSLGZOHVUQPQFW-XJKSGUPXSA-N 0 0 314.385 2.730 10 0 DFAERN CN(C)c1cc(I)ccc1OC1CC1 ZINC000095721668 185383415 /nfs/dbraw/zinc/38/34/15/185383415.db2.gz KWCAQXHVEFEYIC-UHFFFAOYSA-N 0 0 303.143 2.898 10 0 DFAERN CCOC(=O)C(=O)c1ccc(OCC)c(Br)c1 ZINC000096888728 185390242 /nfs/dbraw/zinc/39/02/42/185390242.db2.gz MXTFDOBGUAUMOB-UHFFFAOYSA-N 0 0 301.136 2.594 10 0 DFAERN CC[C@@H]1C[C@H](C(=O)N2CCOc3cccc(F)c3C2)CC(=O)N1 ZINC000328661336 529432768 /nfs/dbraw/zinc/43/27/68/529432768.db2.gz AEAIPAXMGQQOMH-NWDGAFQWSA-N 0 0 320.364 2.692 10 0 DFAERN Cc1nnc([C@H]2CCCCN2Cc2nc(C3CCCC3)no2)[nH]1 ZINC000328609818 231244441 /nfs/dbraw/zinc/24/44/41/231244441.db2.gz NDQBGFYAOWFDFP-CYBMUJFWSA-N 0 0 316.409 2.881 10 0 DFAERN Cc1cc([C@@H]2CCCN2C(=O)C[C@@H]2CCCCC(=O)N2)on1 ZINC000328650079 231286914 /nfs/dbraw/zinc/28/69/14/231286914.db2.gz IWNFDDUOIOGLAJ-STQMWFEESA-N 0 0 305.378 2.936 10 0 DFAERN C[C@H](c1nc(Cc2ccc(F)cc2)no1)N1CCOC[C@H](C)C1 ZINC000328662554 231295785 /nfs/dbraw/zinc/29/57/85/231295785.db2.gz ATSYJNAUZQZLOQ-CHWSQXEVSA-N 0 0 319.380 2.829 10 0 DFAERN Cc1cc([C@@H]2CCCN(C(=O)C[C@@H]3CCCCNC3=O)C2)[nH]n1 ZINC000328668488 231298636 /nfs/dbraw/zinc/29/86/36/231298636.db2.gz DSFDASMFAFWOPU-UONOGXRCSA-N 0 0 318.421 2.571 10 0 DFAERN Cc1cc([C@@H]2CCCN(C(=O)C[C@H]3CCCCNC3=O)C2)[nH]n1 ZINC000328668491 231298775 /nfs/dbraw/zinc/29/87/75/231298775.db2.gz DSFDASMFAFWOPU-ZIAGYGMSSA-N 0 0 318.421 2.571 10 0 DFAERN C[C@@H]1N(C(=O)C[C@H]2CCCCC(=O)N2)CCC12CCOCC2 ZINC000328676207 231302749 /nfs/dbraw/zinc/30/27/49/231302749.db2.gz RMSZJNWKACBXRS-UONOGXRCSA-N 0 0 308.422 2.693 10 0 DFAERN C[C@@H]1CCC[C@@H](CCCC[NH2+]CCOS(=O)([O-])=S)C1 ZINC000005763580 398352448 /nfs/dbraw/zinc/35/24/48/398352448.db2.gz YJYNLBSUQBRMED-CHWSQXEVSA-N 0 0 309.497 2.724 10 0 DFAERN CCOC(=O)/C=C(/C)NC(=O)c1ccc(Br)cc1 ZINC000005795610 398352569 /nfs/dbraw/zinc/35/25/69/398352569.db2.gz GGFVMTQTLKHDPR-HJWRWDBZSA-N 0 0 312.163 2.646 10 0 DFAERN NC(=S)c1cc(Br)c(Br)s1 ZINC000227914395 398353896 /nfs/dbraw/zinc/35/38/96/398353896.db2.gz ZBXGXWXYKPPAHK-UHFFFAOYSA-N 0 0 301.028 2.907 10 0 DFAERN CO[C@@H](C)Cn1ncc2ccc(I)cc21 ZINC000228630727 398354367 /nfs/dbraw/zinc/35/43/67/398354367.db2.gz ZIMBYQLCBYLJDY-QMMMGPOBSA-N 0 0 316.142 2.676 10 0 DFAERN Cc1nc(CN(C)C(=O)c2coc(C3CCOCC3)n2)cs1 ZINC000328767859 231334301 /nfs/dbraw/zinc/33/43/01/231334301.db2.gz BKMSQXKUCFEGDZ-UHFFFAOYSA-N 0 0 321.402 2.606 10 0 DFAERN O=C(C[C@H]1CCCCNC1=O)N1CCC[C@H](c2nccs2)C1 ZINC000328771048 231336595 /nfs/dbraw/zinc/33/65/95/231336595.db2.gz JGWPRLSKSMJBBJ-OLZOCXBDSA-N 0 0 321.446 2.996 10 0 DFAERN NN[C@H](c1cc(Cl)ccc1I)C1CC1 ZINC000236267813 398361376 /nfs/dbraw/zinc/36/13/76/398361376.db2.gz VDWYDXLPCZUQRR-JTQLQIEISA-N 0 0 322.577 2.859 10 0 DFAERN Cc1nc(C)c(-c2nnc(I)s2)s1 ZINC000235953440 398361515 /nfs/dbraw/zinc/36/15/15/398361515.db2.gz GCMGXUXTJUQZPO-UHFFFAOYSA-N 0 0 323.184 2.883 10 0 DFAERN Cc1cc(C2CCN(C(=O)C[C@@H]3CCCCC(=O)N3)CC2)[nH]n1 ZINC000328840530 231364296 /nfs/dbraw/zinc/36/42/96/231364296.db2.gz UNIGAHBWLRNMBU-AWEZNQCLSA-N 0 0 318.421 2.713 10 0 DFAERN Cc1c(Br)cccc1C(=O)N1CCCC[C@@H]1CO ZINC000088441785 185250616 /nfs/dbraw/zinc/25/06/16/185250616.db2.gz PQJKFNNTBWRWDY-LLVKDONJSA-N 0 0 312.207 2.745 10 0 DFAERN COC(=O)C(C)(C)c1ccccc1I ZINC000238366622 398377382 /nfs/dbraw/zinc/37/73/82/398377382.db2.gz DJIUHJIGTPDMCG-UHFFFAOYSA-N 0 0 304.127 2.742 10 0 DFAERN COC(=O)Cc1cccc(I)c1Cl ZINC000238395083 398377417 /nfs/dbraw/zinc/37/74/17/398377417.db2.gz TUWJMMDKKAOOMU-UHFFFAOYSA-N 0 0 310.518 2.660 10 0 DFAERN COc1cc(I)nc(OC(F)(F)F)c1 ZINC000238366219 398377433 /nfs/dbraw/zinc/37/74/33/398377433.db2.gz WKDIFKPVZLPSHB-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN COc1cc(I)cnc1OC(F)(F)F ZINC000238365226 398377571 /nfs/dbraw/zinc/37/75/71/398377571.db2.gz OJDHBVWQVAHXGP-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN Cc1cc(OC(F)(F)F)ncc1I ZINC000238497003 398378259 /nfs/dbraw/zinc/37/82/59/398378259.db2.gz HQUHNTKQTBKKLB-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN NC(=O)c1c(Br)cc(F)c(Br)c1F ZINC000238581576 398378418 /nfs/dbraw/zinc/37/84/18/398378418.db2.gz QJWZFYMRURJXNC-UHFFFAOYSA-N 0 0 314.911 2.589 10 0 DFAERN Cc1ccc([C@@]2(C)CCN(C(=O)c3cnn4ccncc34)C2)cc1 ZINC000329342702 231503849 /nfs/dbraw/zinc/50/38/49/231503849.db2.gz PSWZUAIPKQRKSH-IBGZPJMESA-N 0 0 320.396 2.842 10 0 DFAERN C[C@H]1N(C)CCO[C@]1(O)c1ccc(OCc2ccccc2)cc1 ZINC000090399961 185294399 /nfs/dbraw/zinc/29/43/99/185294399.db2.gz IXNWSBUUPWWESK-BEFAXECRSA-N 0 0 313.397 2.761 10 0 DFAERN CCCCN1c2ccccc2C(c2ccccc2)=N[C@@H](N)C1=O ZINC000090442212 185296850 /nfs/dbraw/zinc/29/68/50/185296850.db2.gz TUXWTROPHHIFIL-GOSISDBHSA-N 0 0 307.397 2.956 10 0 DFAERN COc1ccc(N2C(=O)[C@@H](O)[C@H]2c2ccccc2Cl)cc1 ZINC000090547781 185302007 /nfs/dbraw/zinc/30/20/07/185302007.db2.gz VMTANJDSKLCZSR-CABCVRRESA-N 0 0 303.745 2.797 10 0 DFAERN CCn1nc2cc(C(=O)NCc3ccccc3)ccc2c1OC ZINC000090555644 185303100 /nfs/dbraw/zinc/30/31/00/185303100.db2.gz PDSKDFYDGAONLL-UHFFFAOYSA-N 0 0 309.369 2.995 10 0 DFAERN O=C(NCc1ccncc1)c1ccc2[nH]c(-c3cc[nH]n3)cc2c1 ZINC000090624008 185307205 /nfs/dbraw/zinc/30/72/05/185307205.db2.gz YSINOGAXWVKBDL-UHFFFAOYSA-N 0 0 317.352 2.883 10 0 DFAERN O=C1c2ccccc2C(=O)N1Cc1cnc(Br)s1 ZINC000090660370 185308326 /nfs/dbraw/zinc/30/83/26/185308326.db2.gz JSYVNFCZYZQFRD-UHFFFAOYSA-N 0 0 323.171 2.702 10 0 DFAERN COc1cc2[nH]nc(Cl)c2c(I)c1 ZINC000014984204 398391850 /nfs/dbraw/zinc/39/18/50/398391850.db2.gz QXAYCIOOVJITFM-UHFFFAOYSA-N 0 0 308.506 2.830 10 0 DFAERN Cc1nc(CC(C)C)oc1C(=O)N1CCC[C@@H](n2cccn2)C1 ZINC000330008402 231685560 /nfs/dbraw/zinc/68/55/60/231685560.db2.gz GOZMNASQQYUZDP-CQSZACIVSA-N 0 0 316.405 2.855 10 0 DFAERN CN(CCCN(C)C(=O)c1ccc(O)cc1)C(=O)OC(C)(C)C ZINC000584643793 398396240 /nfs/dbraw/zinc/39/62/40/398396240.db2.gz OYBWZMIWHQRDAL-UHFFFAOYSA-N 0 0 322.405 2.721 10 0 DFAERN CCOC(=O)c1nc(Br)c2cc(Cl)ccn21 ZINC000261095220 398428683 /nfs/dbraw/zinc/42/86/83/398428683.db2.gz YQJPBQHQVBEGHO-UHFFFAOYSA-N 0 0 303.543 2.927 10 0 DFAERN CC(=NNC(=O)CNc1ccccc1Cl)c1ccc(O)cc1 ZINC000257354650 398427720 /nfs/dbraw/zinc/42/77/20/398427720.db2.gz YZMMVDDFOASOSM-UHFFFAOYSA-N 0 0 317.776 2.998 10 0 DFAERN O=C(Cc1ccccc1)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000254612005 398423099 /nfs/dbraw/zinc/42/30/99/398423099.db2.gz KIWFGRDVDGPHHK-UHFFFAOYSA-N 0 0 317.732 2.941 10 0 DFAERN NN=c1[nH]c2ccc(NC(=O)COc3ccccc3)cc2s1 ZINC000226312626 201774743 /nfs/dbraw/zinc/77/47/43/201774743.db2.gz GJFKIRHYDXCQOF-UHFFFAOYSA-N 0 0 314.370 2.599 10 0 DFAERN O=S(=O)(c1ccc(Cl)nc1)N1CC[C@H]2CCCC[C@H]21 ZINC000229106662 201825028 /nfs/dbraw/zinc/82/50/28/201825028.db2.gz KUFMGFBICUTIIC-ZYHUDNBSSA-N 0 0 300.811 2.688 10 0 DFAERN Cc1ccc(N[C@H](C)[C@H](C)O)cc1I ZINC000300976801 398493655 /nfs/dbraw/zinc/49/36/55/398493655.db2.gz QYXZJVUAHGGAHD-BDAKNGLRSA-N 0 0 305.159 2.781 10 0 DFAERN Cc1cc(-c2onc(N)c2I)cs1 ZINC000306632697 398508555 /nfs/dbraw/zinc/50/85/55/398508555.db2.gz CKJNTYPVODTWDF-UHFFFAOYSA-N 0 0 306.128 2.898 10 0 DFAERN O=C(C[C@@H]1CCOC1)c1cccc(I)c1 ZINC000306579240 398508725 /nfs/dbraw/zinc/50/87/25/398508725.db2.gz MTWNGLOMZYUHFB-VIFPVBQESA-N 0 0 316.138 2.901 10 0 DFAERN C[C@H](CCO)Nc1c(Br)cncc1Br ZINC000306567289 398508964 /nfs/dbraw/zinc/50/89/64/398508964.db2.gz BUKPYJOCRYBOET-ZCFIWIBFSA-N 0 0 324.016 2.789 10 0 DFAERN CCC[C@@H](CO)Nc1nc(C)nc(Nc2ccc(C)cc2)n1 ZINC000034422113 398548155 /nfs/dbraw/zinc/54/81/55/398548155.db2.gz JQNNPLWWUZUSGS-AWEZNQCLSA-N 0 0 301.394 2.805 10 0 DFAERN CC(C)n1c(=O)oc(=O)c2cc(Br)cc(Cl)c21 ZINC000033494441 398545398 /nfs/dbraw/zinc/54/53/98/398545398.db2.gz FJDBQXJQJDKOSS-UHFFFAOYSA-N 0 0 318.554 2.952 10 0 DFAERN CC(=O)OCOC(=O)Cc1ccc(OCc2ccccc2)cc1 ZINC000038875115 398558283 /nfs/dbraw/zinc/55/82/83/398558283.db2.gz IHKJLNYYCAVUEO-UHFFFAOYSA-N 0 0 314.337 2.872 10 0 DFAERN Cc1cccc(OCCn2c3ccccc3c(=O)oc2=O)c1C ZINC000039288662 398558969 /nfs/dbraw/zinc/55/89/69/398558969.db2.gz FZGUNIHSFYBDIF-UHFFFAOYSA-N 0 0 311.337 2.651 10 0 DFAERN COC(=O)CCCCC[C@H](CCC(=O)OC)CSC(C)=O ZINC000039005053 398558150 /nfs/dbraw/zinc/55/81/50/398558150.db2.gz IOCNHYTYMCFJGX-CYBMUJFWSA-N 0 0 318.435 2.959 10 0 DFAERN COc1ccc(-c2c(CO)nnn2-c2cc(F)cc(F)c2)cc1 ZINC000070457274 190896827 /nfs/dbraw/zinc/89/68/27/190896827.db2.gz FVUOQGOKQSKQSR-UHFFFAOYSA-N 0 0 317.295 2.713 10 0 DFAERN Cc1ccc(-c2cc3c(N4CCC(O)CC4)nccn3n2)cc1C ZINC000070459406 190898054 /nfs/dbraw/zinc/89/80/54/190898054.db2.gz AIJRMEDDURUFMG-UHFFFAOYSA-N 0 0 322.412 2.974 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@]2(CN(Cc3ccccc3)C2=O)C1 ZINC000071250884 190948683 /nfs/dbraw/zinc/94/86/83/190948683.db2.gz IMSMESRIRXXPPH-GOSISDBHSA-N 0 0 316.401 2.656 10 0 DFAERN CC(C)(C)OC(=O)N[C@@H]1CCN(CC(=O)c2ccc(F)cc2)C1 ZINC000070459770 398595140 /nfs/dbraw/zinc/59/51/40/398595140.db2.gz VAXDRJXYUIEMLS-CQSZACIVSA-N 0 0 322.380 2.607 10 0 DFAERN CO[C@@H]1CCC[C@H](n2cc(I)cn2)C1 ZINC000070679644 398595178 /nfs/dbraw/zinc/59/51/78/398595178.db2.gz ALUURPPSJAQZLV-VHSXEESVSA-N 0 0 306.147 2.618 10 0 DFAERN Clc1cc(-n2cc(I)cn2)ccn1 ZINC000070678193 398595225 /nfs/dbraw/zinc/59/52/25/398595225.db2.gz QJFXBCYZBIVZHU-UHFFFAOYSA-N 0 0 305.506 2.525 10 0 DFAERN Nc1ccc(Br)cc1C(=O)Nc1cccc(O)c1 ZINC000071697745 191008522 /nfs/dbraw/zinc/00/85/22/191008522.db2.gz IXFHOJMXSBXJJX-UHFFFAOYSA-N 0 0 307.147 2.989 10 0 DFAERN COc1cccc(-c2nnc(I)s2)c1 ZINC000071051998 398609852 /nfs/dbraw/zinc/60/98/52/398609852.db2.gz KHJABAONKHZLHR-UHFFFAOYSA-N 0 0 318.139 2.818 10 0 DFAERN O=C(NC[C@@H]1CCCO1)c1cnc2[nH]cc(-c3ccoc3)c2c1 ZINC000140679367 186027506 /nfs/dbraw/zinc/02/75/06/186027506.db2.gz KTRDQBULCIVZOA-ZDUSSCGKSA-N 0 0 311.341 2.732 10 0 DFAERN O=C(Cc1ccccc1O)Nc1ccncc1Br ZINC000147683613 186041201 /nfs/dbraw/zinc/04/12/01/186041201.db2.gz YPLSSHVNOLQFSP-UHFFFAOYSA-N 0 0 307.147 2.731 10 0 DFAERN CC(C)C(=O)Nc1ccc(CC(=O)NCC(F)(F)F)cc1 ZINC000044035141 398635805 /nfs/dbraw/zinc/63/58/05/398635805.db2.gz RKKCZPVAOBHHEV-UHFFFAOYSA-N 0 0 302.296 2.502 10 0 DFAERN Cc1ccc(=O)n([C@H](C)C(=O)Nc2cccc3ccccc32)n1 ZINC000044394985 398642551 /nfs/dbraw/zinc/64/25/51/398642551.db2.gz RDWAQNKKEFCEJC-CYBMUJFWSA-N 0 0 307.353 2.905 10 0 DFAERN C[C@H](C(=O)NC1CCCC1)n1nc(-c2ccccc2)ccc1=O ZINC000044390668 398642391 /nfs/dbraw/zinc/64/23/91/398642391.db2.gz ARWVJLNXCVOYLR-CYBMUJFWSA-N 0 0 311.385 2.530 10 0 DFAERN COCCN(Cc1ccsc1)S(=O)(=O)c1cccs1 ZINC000044446931 398643634 /nfs/dbraw/zinc/64/36/34/398643634.db2.gz SABRGNQORPZOKM-UHFFFAOYSA-N 0 0 317.457 2.647 10 0 DFAERN Cc1ccc(C)c(CN2CCN(CC(=O)c3ccco3)CC2)c1 ZINC000044440916 398643755 /nfs/dbraw/zinc/64/37/55/398643755.db2.gz BBFVAANYEHWAFW-UHFFFAOYSA-N 0 0 312.413 2.897 10 0 DFAERN O=C(NCCc1cccs1)c1csc(-n2cccc2)n1 ZINC000044448479 398644410 /nfs/dbraw/zinc/64/44/10/398644410.db2.gz HQENJJFRNSOMBX-UHFFFAOYSA-N 0 0 303.412 2.968 10 0 DFAERN O=Cc1cc2c(nccc2Cl)n1S(=O)(=O)c1ccccc1 ZINC000095920003 398657227 /nfs/dbraw/zinc/65/72/27/398657227.db2.gz CUGQPBALOGHBTK-UHFFFAOYSA-N 0 0 320.757 2.739 10 0 DFAERN COC(=O)c1ccnc(Br)c1OC(F)(F)F ZINC000381273095 398660056 /nfs/dbraw/zinc/66/00/56/398660056.db2.gz WDUWKCUREQFBGP-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN Cc1nc2nc(C)c3c(ccn(-c4cc(C)cc(C)c4)c3=O)n2n1 ZINC000072449495 191169887 /nfs/dbraw/zinc/16/98/87/191169887.db2.gz NHGUGUXAPANDBC-UHFFFAOYSA-N 0 0 319.368 2.662 10 0 DFAERN COC(=O)c1c(C)nc(C)c2c1ccn(C1CCCC1)c2=O ZINC000072452088 191170943 /nfs/dbraw/zinc/17/09/43/191170943.db2.gz IRDXHXACHVRBEU-UHFFFAOYSA-N 0 0 300.358 2.915 10 0 DFAERN Cc1nc(N2CCC(C)CC2)ncc1C(=O)NC1CCCC1 ZINC000072466482 191173743 /nfs/dbraw/zinc/17/37/43/191173743.db2.gz BHVOCDDSACXJOW-UHFFFAOYSA-N 0 0 302.422 2.694 10 0 DFAERN CCOc1cc(/C=C2/N=C(C)OC2=O)cc(Cl)c1OC(C)=O ZINC000000340259 180761536 /nfs/dbraw/zinc/76/15/36/180761536.db2.gz WIIKOGQRXKFFNT-WUXMJOGZSA-N 0 0 323.732 2.980 10 0 DFAERN CCOC(=O)c1c(C)cc(I)cc1C#N ZINC000396166063 398680030 /nfs/dbraw/zinc/68/00/30/398680030.db2.gz TZZRQBNCICKODF-UHFFFAOYSA-N 0 0 315.110 2.648 10 0 DFAERN Cc1c(Br)cnn1CC(=O)N1[C@H](C)CCC[C@@H]1C ZINC000002779540 180956336 /nfs/dbraw/zinc/95/63/36/180956336.db2.gz CLMJYMDEAGGHBT-AOOOYVTPSA-N 0 0 314.227 2.744 10 0 DFAERN O=C(NC1=N[C@]2(CCCCO2)CCS1)c1ccc(F)cc1 ZINC000003598546 181038511 /nfs/dbraw/zinc/03/85/11/181038511.db2.gz MZZDOTUWBBZCBA-HNNXBMFYSA-N 0 0 308.378 2.945 10 0 DFAERN CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@@H](C(=O)[O-])[C@@H]1C(=O)OCC[NH+](C)C ZINC000004025404 181063456 /nfs/dbraw/zinc/06/34/56/181063456.db2.gz AZDHNVVDNXRURH-ZJIFWQFVSA-N 0 0 323.433 2.587 10 0 DFAERN CC(C)(C)Nc1nc(-n2ccnc2)nc(-n2ccnc2)c1Cl ZINC000004741522 181145213 /nfs/dbraw/zinc/14/52/13/181145213.db2.gz NRZZCHMSSHJCAA-UHFFFAOYSA-N 0 0 317.784 2.712 10 0 DFAERN Cc1ccc(S(=O)(=O)c2c[nH]c3ccccc3c2=O)cc1C ZINC000004903840 181170858 /nfs/dbraw/zinc/17/08/58/181170858.db2.gz PDHLHKDPCGUUDL-UHFFFAOYSA-N 0 0 313.378 2.978 10 0 DFAERN CCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1N ZINC000073666975 191339414 /nfs/dbraw/zinc/33/94/14/191339414.db2.gz HIJUGCHUMZQZIA-UHFFFAOYSA-N 0 0 311.263 2.921 10 0 DFAERN COc1ccncc1-c1ccc(NS(C)(=O)=O)cc1Cl ZINC000114028906 398742872 /nfs/dbraw/zinc/74/28/72/398742872.db2.gz NPGLLQBFAFOHCT-UHFFFAOYSA-N 0 0 312.778 2.782 10 0 DFAERN O=S(=O)(C[C@@H]1CCCO1)c1ccc2nccc(Cl)c2c1 ZINC000114188344 398743751 /nfs/dbraw/zinc/74/37/51/398743751.db2.gz QBKCFCZJXRTQSD-JTQLQIEISA-N 0 0 311.790 2.841 10 0 DFAERN O=Cc1ccc(-c2cnc3ccc(NC4CCOCC4)nn32)cc1 ZINC000115124529 398749683 /nfs/dbraw/zinc/74/96/83/398749683.db2.gz NXPFHUPKORDOHQ-UHFFFAOYSA-N 0 0 322.368 2.800 10 0 DFAERN Cc1ccc(CC(=O)Nc2cccc3c2C(=O)N(C)C3=O)c(C)c1 ZINC000005268072 181224300 /nfs/dbraw/zinc/22/43/00/181224300.db2.gz PAZVANSZKXLHDD-UHFFFAOYSA-N 0 0 322.364 2.710 10 0 DFAERN Nc1ncccc1C(=O)c1nc(Cl)ccc1C(F)(F)F ZINC000116297302 398759624 /nfs/dbraw/zinc/75/96/24/398759624.db2.gz UHCXRNRQZXDBSJ-UHFFFAOYSA-N 0 0 301.655 2.962 10 0 DFAERN Cc1cc2nc(N3CCN(C(=O)C4CC4)CC3)sc2cc1C ZINC000005299339 181227585 /nfs/dbraw/zinc/22/75/85/181227585.db2.gz UIIPSJWSJWRDCC-UHFFFAOYSA-N 0 0 315.442 2.972 10 0 DFAERN C[C@H](Sc1ncnc2sc3c(c21)CC[C@@H](C)C3)C(N)=O ZINC000005334332 181231180 /nfs/dbraw/zinc/23/11/80/181231180.db2.gz FSMZCQAMHRTIQM-SFYZADRCSA-N 0 0 307.444 2.782 10 0 DFAERN C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000118923962 398773252 /nfs/dbraw/zinc/77/32/52/398773252.db2.gz WARJRVLSUJRZKT-QHTZCDKYSA-N 0 0 306.446 2.930 10 0 DFAERN O=C(OCc1ccccc1)N1CCC([C@H](O)C(F)(F)F)CC1 ZINC000118867834 398773282 /nfs/dbraw/zinc/77/32/82/398773282.db2.gz SRKHMWGKDLNSKC-ZDUSSCGKSA-N 0 0 317.307 2.958 10 0 DFAERN COc1cccc(C(=O)Nc2ccncc2Br)c1O ZINC000147697055 283263447 /nfs/dbraw/zinc/26/34/47/283263447.db2.gz KVYMJNCGFHRKCL-UHFFFAOYSA-N 0 0 323.146 2.811 10 0 DFAERN COC(=O)/C=C/c1ncc(Br)cc1Br ZINC000129919980 398840187 /nfs/dbraw/zinc/84/01/87/398840187.db2.gz HIHDBAHHVHVLQJ-NSCUHMNNSA-N 0 0 320.968 2.793 10 0 DFAERN CON[C@H]1CCCc2sc(I)cc21 ZINC000134240721 398864343 /nfs/dbraw/zinc/86/43/43/398864343.db2.gz BODZQSYTJIOZGD-ZETCQYMHSA-N 0 0 309.172 2.881 10 0 DFAERN O=C1OCCCN1c1cccc(I)c1 ZINC000133317236 398860787 /nfs/dbraw/zinc/86/07/87/398860787.db2.gz SYJYNOBQVGTLKC-UHFFFAOYSA-N 0 0 303.099 2.638 10 0 DFAERN CCOC(=O)Nc1cn2ccc(-c3ccc(OC)nc3)cc2n1 ZINC000136394398 398874098 /nfs/dbraw/zinc/87/40/98/398874098.db2.gz AWJMIZKOIOMCHU-UHFFFAOYSA-N 0 0 312.329 2.973 10 0 DFAERN C#CCOc1ccc2c(c1)oc1c(CC(=O)OC)cccc1c2=O ZINC000136444599 398874653 /nfs/dbraw/zinc/87/46/53/398874653.db2.gz SMIXQRMZCGJBBP-UHFFFAOYSA-N 0 0 322.316 2.674 10 0 DFAERN Cc1ccc2nc(-c3ccccc3)nc(N3CCOCC3)c2n1 ZINC000139125577 398881794 /nfs/dbraw/zinc/88/17/94/398881794.db2.gz QZXVATDWGCRDKI-UHFFFAOYSA-N 0 0 306.369 2.837 10 0 DFAERN C[NH+](C)CCNC(=O)c1ccc(-c2ccnc3[nH]ccc32)cc1 ZINC000139786555 398886119 /nfs/dbraw/zinc/88/61/19/398886119.db2.gz BYWMDXJKSPNUOT-UHFFFAOYSA-N 0 0 308.385 2.521 10 0 DFAERN NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC(C2)CC1C3 ZINC000141631494 398895545 /nfs/dbraw/zinc/89/55/45/398895545.db2.gz DQGGMPPKUQLGMY-UHFFFAOYSA-N 0 0 310.401 2.898 10 0 DFAERN O=C1CC(c2cnccn2)=Nc2ccc(Br)cc2N1 ZINC000142645377 398899431 /nfs/dbraw/zinc/89/94/31/398899431.db2.gz HAHCIHLKHMOVRH-UHFFFAOYSA-N 0 0 317.146 2.702 10 0 DFAERN CCCc1nc2c(C)nccn2c1I ZINC000144341954 398905264 /nfs/dbraw/zinc/90/52/64/398905264.db2.gz JUWDLYJJGAYLEJ-UHFFFAOYSA-N 0 0 301.131 2.595 10 0 DFAERN O[C@]1(c2cccc(OC(F)(F)F)c2)CCOc2cccnc21 ZINC000144810030 398907140 /nfs/dbraw/zinc/90/71/40/398907140.db2.gz LZHBBZNFQRRILL-AWEZNQCLSA-N 0 0 311.259 2.999 10 0 DFAERN COCCCCOc1cc(C[NH+]2CCCC2)ccc1C(=O)[O-] ZINC000145296980 398907468 /nfs/dbraw/zinc/90/74/68/398907468.db2.gz BQXGVQJMSJUKCJ-UHFFFAOYSA-N 0 0 307.390 2.786 10 0 DFAERN CCOC(OCC)[C@@H](O)C(O)(c1ccccc1)c1ccccc1 ZINC000145209205 398907671 /nfs/dbraw/zinc/90/76/71/398907671.db2.gz NSWPKYKFCOOOKK-QGZVFWFLSA-N 0 0 316.397 2.683 10 0 DFAERN Clc1nccc(OC2CN(c3ccc4ccccc4n3)C2)n1 ZINC000145119141 398907816 /nfs/dbraw/zinc/90/78/16/398907816.db2.gz FFHKKBABFFEPNJ-UHFFFAOYSA-N 0 0 312.760 2.946 10 0 DFAERN COC(CNCC(=O)Nc1ccc(C2CCCCC2)cc1)OC ZINC000145627792 398908345 /nfs/dbraw/zinc/90/83/45/398908345.db2.gz LREKVIGPZXTMFX-UHFFFAOYSA-N 0 0 320.433 2.881 10 0 DFAERN Cc1nc(-c2cccc(C(N)=O)c2)n2c3ncsc3nc(C)c12 ZINC000146989092 398911344 /nfs/dbraw/zinc/91/13/44/398911344.db2.gz UKUKUXZDSNHMBO-UHFFFAOYSA-N 0 0 323.381 2.722 10 0 DFAERN Fc1cnccc1-c1nc2nsnc2nc1-c1cccnc1 ZINC000149188370 398917723 /nfs/dbraw/zinc/91/77/23/398917723.db2.gz FCAXWAROXJVXNE-UHFFFAOYSA-N 0 0 310.317 2.744 10 0 DFAERN CC(=O)c1ccc(O[C@H]2CCCCO2)cc1N1CCN(C)CC1 ZINC000149646411 398918389 /nfs/dbraw/zinc/91/83/89/398918389.db2.gz JDXHRJQJEUHVJQ-SFHVURJKSA-N 0 0 318.417 2.546 10 0 DFAERN Cc1cccc([C@H](O)c2cc(=O)c(O)cn2-c2ccccc2)c1 ZINC000150215517 398920034 /nfs/dbraw/zinc/92/00/34/398920034.db2.gz MRNSTGLKESUKSW-IBGZPJMESA-N 0 0 307.349 2.933 10 0 DFAERN COc1cc2c(cc1[C@@H]1COc3cc(O)ccc3C1)OCO2 ZINC000006017898 181306273 /nfs/dbraw/zinc/30/62/73/181306273.db2.gz PYIXHKGTJKCVBJ-NSHDSACASA-N 0 0 300.310 2.848 10 0 DFAERN COC[C@@]1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O ZINC000006067243 181309871 /nfs/dbraw/zinc/30/98/71/181309871.db2.gz FTCOKXNKPOUEFH-GFCCVEGCSA-N 0 0 304.129 2.882 10 0 in-vitro DFAERN O=C(CC1(O)CCCC1)N[C@H]1CCC[C@@H]1OCc1ccccc1 ZINC000157418314 398953894 /nfs/dbraw/zinc/95/38/94/398953894.db2.gz ARPPVILVBZEEBH-IRXDYDNUSA-N 0 0 317.429 2.936 10 0 DFAERN CCc1ccsc1-c1nnc(I)o1 ZINC000157929540 398956393 /nfs/dbraw/zinc/95/63/93/398956393.db2.gz KFWGFFPEELNIEH-UHFFFAOYSA-N 0 0 306.128 2.965 10 0 DFAERN Fc1cc(F)cc(-c2nc(I)no2)c1 ZINC000158625810 398959702 /nfs/dbraw/zinc/95/97/02/398959702.db2.gz LOGRRZQMSFGJLI-UHFFFAOYSA-N 0 0 308.025 2.619 10 0 DFAERN Clc1ccc(Cc2nc(I)no2)cc1 ZINC000158620327 398959711 /nfs/dbraw/zinc/95/97/11/398959711.db2.gz VVSMNVDEDIAMDJ-UHFFFAOYSA-N 0 0 320.517 2.918 10 0 DFAERN CC[C@@H](CO)Nc1ncc(Br)cc1Br ZINC000163997654 398987324 /nfs/dbraw/zinc/98/73/24/398987324.db2.gz LAVKCQDIBNNGGY-ZETCQYMHSA-N 0 0 324.016 2.789 10 0 DFAERN CCOC1(c2nsc(I)n2)CCCC1 ZINC000166076717 398993268 /nfs/dbraw/zinc/99/32/68/398993268.db2.gz YUXZSGBZAMBLPH-UHFFFAOYSA-N 0 0 324.187 2.949 10 0 DFAERN C[C@@]1(c2nsc(I)n2)CCCCO1 ZINC000166105992 398993935 /nfs/dbraw/zinc/99/39/35/398993935.db2.gz MFHCURXYTRAMOJ-QMMMGPOBSA-N 0 0 310.160 2.558 10 0 DFAERN Cc1ccc(-c2nc3s/c(=C\[C@H]4CC=CCC4)c(=O)n3n2)cc1 ZINC000006503639 181346834 /nfs/dbraw/zinc/34/68/34/181346834.db2.gz GDLLCWFQYFTBLZ-WZMONFQBSA-N 0 0 323.421 2.982 10 0 DFAERN CCc1ccc(NC(=O)C[C@@H]([NH2+]C2CCCC2)C(=O)[O-])cc1 ZINC000006604357 181360277 /nfs/dbraw/zinc/36/02/77/181360277.db2.gz URGYZBCMDZXOOD-OAHLLOKOSA-N 0 0 304.390 2.563 10 0 DFAERN Cc1ccc(S(=O)(=O)Oc2cc(=O)oc3ccccc23)cc1 ZINC000006665850 181367418 /nfs/dbraw/zinc/36/74/18/181367418.db2.gz AGSIRLLERPDOJX-UHFFFAOYSA-N 0 0 316.334 2.869 10 0 DFAERN CC(=O)c1cccc(Sc2ccc(S(N)(=O)=O)s2)c1 ZINC000196233645 201422812 /nfs/dbraw/zinc/42/28/12/201422812.db2.gz IVNDLGFOWNZNTO-UHFFFAOYSA-N 0 0 313.425 2.749 10 0 DFAERN O=c1oc2ccccc2n1CCc1nnc(-c2ccccc2)o1 ZINC000006811149 181393327 /nfs/dbraw/zinc/39/33/27/181393327.db2.gz CPTKPFOPZUUZET-UHFFFAOYSA-N 0 0 307.309 2.887 10 0 DFAERN CC(C)NC(=O)CCN1C(=O)[C@@H](C)S[C@H]1c1ccccc1F ZINC000006832869 181396636 /nfs/dbraw/zinc/39/66/36/181396636.db2.gz JLMWPCNONCXINA-BZNIZROVSA-N 0 0 324.421 2.703 10 0 DFAERN CC(C)NC(=O)CCN1C(=O)[C@H](C)S[C@@H]1c1ccccc1F ZINC000006832872 181397602 /nfs/dbraw/zinc/39/76/02/181397602.db2.gz JLMWPCNONCXINA-MEDUHNTESA-N 0 0 324.421 2.703 10 0 DFAERN FC(F)(F)C(F)(F)c1ccc(I)nn1 ZINC000091252234 193026769 /nfs/dbraw/zinc/02/67/69/193026769.db2.gz QXUHOLKTOXNAOJ-UHFFFAOYSA-N 0 0 323.990 2.735 10 0 DFAERN C[C@@](O)(CNC(=O)Cc1ccc(F)cc1)Cc1ccsc1 ZINC000618256859 399053987 /nfs/dbraw/zinc/05/39/87/399053987.db2.gz MVHIKODVVZYLOS-INIZCTEOSA-N 0 0 307.390 2.540 10 0 DFAERN CC(C)n1[nH]ccc1=NC(=O)c1cccnc1SC(F)F ZINC000606348084 399055864 /nfs/dbraw/zinc/05/58/64/399055864.db2.gz CKJBVTXEHNXBJA-UHFFFAOYSA-N 0 0 312.345 2.848 10 0 DFAERN Nc1cc2c(cc1NC(=O)CSc1ccccc1)OCO2 ZINC000092210103 193173331 /nfs/dbraw/zinc/17/33/31/193173331.db2.gz INIGNVGSLFPZFB-UHFFFAOYSA-N 0 0 302.355 2.728 10 0 DFAERN O=C(Nc1cccc2c1C(=O)NC2=O)c1cc2ccccc2o1 ZINC000007613698 181479816 /nfs/dbraw/zinc/47/98/16/181479816.db2.gz NFMYKUBJVKXDJF-UHFFFAOYSA-N 0 0 306.277 2.569 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](CNc2ccnc(Cl)n2)C1 ZINC000095083850 193418957 /nfs/dbraw/zinc/41/89/57/193418957.db2.gz OVQBSJARYHXFQW-JTQLQIEISA-N 0 0 312.801 2.799 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]([S@](=O)Cc2ccccn2)C1 ZINC000095084985 193419881 /nfs/dbraw/zinc/41/98/81/193419881.db2.gz IWQDOWUIGOBKIN-PEBXRYMYSA-N 0 0 324.446 2.730 10 0 DFAERN Cc1ccnc([S@@](=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)c1 ZINC000095090341 193422145 /nfs/dbraw/zinc/42/21/45/193422145.db2.gz QCNKDJUECRWACR-LAJNKCICSA-N 0 0 310.419 2.507 10 0 DFAERN Cc1ccc([S@](=O)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)nc1 ZINC000095090103 193422174 /nfs/dbraw/zinc/42/21/74/193422174.db2.gz OOTVOHNYKAVUJL-GTJPDFRWSA-N 0 0 310.419 2.507 10 0 DFAERN C[C@H](NC(=O)C1CC1)c1ccc(I)cc1 ZINC000096028725 193491808 /nfs/dbraw/zinc/49/18/08/193491808.db2.gz FKWQRMKIVHVYJU-QMMMGPOBSA-N 0 0 315.154 2.878 10 0 DFAERN Cc1noc([C@@H]2C[C@@H]3CCN(c4cccc(F)c4)C[C@H]3O2)n1 ZINC000096092336 193533960 /nfs/dbraw/zinc/53/39/60/193533960.db2.gz XAOHYHCQIJFQST-TUKIKUTGSA-N 0 0 303.337 2.874 10 0 DFAERN COC(=O)N[C@H](c1cccc(C)c1)[C@]1(C(C)=O)CCCC1=O ZINC000007992314 181516635 /nfs/dbraw/zinc/51/66/35/181516635.db2.gz MQNDFKIVIVHMHK-WBVHZDCISA-N 0 0 303.358 2.721 10 0 DFAERN CCC[C@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccc(C)c(C)c2)C1 ZINC000008265631 181541543 /nfs/dbraw/zinc/54/15/43/181541543.db2.gz BKASQSJNQPHNKA-LSDHHAIUSA-N 0 0 302.418 2.961 10 0 DFAERN Cc1ccc(OCCn2c3ccc(C)cc3c(=O)oc2=O)cc1 ZINC000008731245 181580359 /nfs/dbraw/zinc/58/03/59/181580359.db2.gz YFXBQAOZSFZKNO-UHFFFAOYSA-N 0 0 311.337 2.651 10 0 DFAERN C[C@@H]1Oc2cc(N)ccc2N(CCCOc2ccccc2)C1=O ZINC000011568902 181694720 /nfs/dbraw/zinc/69/47/20/181694720.db2.gz DUAFKLDUNRJVFE-ZDUSSCGKSA-N 0 0 312.369 2.852 10 0 DFAERN O=C(c1ccc(I)cc1)[C@@H]1CCCOC1 ZINC000062195078 399167230 /nfs/dbraw/zinc/16/72/30/399167230.db2.gz UNIJBUARMBZCOS-SNVBAGLBSA-N 0 0 316.138 2.901 10 0 DFAERN O=C(CCc1ccc(O)cc1)C[C@H](O)CCc1ccc(O)cc1 ZINC000013378197 181847128 /nfs/dbraw/zinc/84/71/28/181847128.db2.gz ZBFSUZGUYFFWGY-GOSISDBHSA-N 0 0 314.381 2.983 10 0 DFAERN COc1ccc(S(=O)(=O)N(C(C)C)C(C)C)cc1OC ZINC000013939872 181913289 /nfs/dbraw/zinc/91/32/89/181913289.db2.gz RANGMGJLTLEHLG-UHFFFAOYSA-N 0 0 301.408 2.511 10 0 DFAERN COc1cc(CCc2ccc3c(c2)OCO3)c(O)c2c1OCO2 ZINC000015113616 181989992 /nfs/dbraw/zinc/98/99/92/181989992.db2.gz CDEHNLMKWOFSRR-UHFFFAOYSA-N 0 0 316.309 2.643 10 0 DFAERN CN(C)C(=O)CN(C)c1nc(-c2ccccc2)nc2ccccc21 ZINC000015130138 181990447 /nfs/dbraw/zinc/99/04/47/181990447.db2.gz VXFVDBLUXWEVSK-UHFFFAOYSA-N 0 0 320.396 2.821 10 0 DFAERN Cc1cc2nc(CN(C)c3ccc(Cl)cc3)cc(=O)n2o1 ZINC000015731938 182014054 /nfs/dbraw/zinc/01/40/54/182014054.db2.gz VBPZONYFXUUMKH-UHFFFAOYSA-N 0 0 303.749 2.886 10 0 DFAERN O=C(CSc1nccn1C[C@@H]1CCCO1)Nc1ccccc1 ZINC000015825427 182018925 /nfs/dbraw/zinc/01/89/25/182018925.db2.gz ZXZDNNMVCOOKPF-AWEZNQCLSA-N 0 0 317.414 2.793 10 0 DFAERN COc1ccc(CC(=O)Nc2ccc(N(C)C)cc2)c(OC)c1 ZINC000016597217 182050710 /nfs/dbraw/zinc/05/07/10/182050710.db2.gz WDLFWZMVXFVCNW-UHFFFAOYSA-N 0 0 314.385 2.951 10 0 DFAERN Cc1ccc(C)c(N[C@@H]2CC(=O)N(c3ccc(O)cc3)C2=O)c1 ZINC000016901636 182063024 /nfs/dbraw/zinc/06/30/24/182063024.db2.gz TVFFJEPXZKDQRF-MRXNPFEDSA-N 0 0 310.353 2.753 10 0 DFAERN COC(OC)c1[nH]c(=S)[nH]c(=O)c1CCCc1ccccc1 ZINC000016977705 182067255 /nfs/dbraw/zinc/06/72/55/182067255.db2.gz HRDUEFOMSKTPPY-UHFFFAOYSA-N 0 0 320.414 2.899 10 0 DFAERN COC(OC)c1[nH]c(=S)[nH]c(=O)c1CCc1ccccc1 ZINC000017021284 182068114 /nfs/dbraw/zinc/06/81/14/182068114.db2.gz LXINOEIIIAGIEO-UHFFFAOYSA-N 0 0 306.387 2.548 10 0 DFAERN Cc1ccc(NC(=O)[C@H](C)Sc2nccc(=O)[nH]2)c(C)c1 ZINC000017946363 182088242 /nfs/dbraw/zinc/08/82/42/182088242.db2.gz KDKVZASOSVJZFY-NSHDSACASA-N 0 0 303.387 2.506 10 0 DFAERN CCc1cccc(CC)c1OC(=O)[C@@H](CC)N1CCN(C)CC1 ZINC000019367341 182119836 /nfs/dbraw/zinc/11/98/36/182119836.db2.gz DJTFAQDJOUDTIZ-QGZVFWFLSA-N 0 0 318.461 2.743 10 0 DFAERN C[C@@H](Oc1ccccc1-c1cccc(-c2cc[nH]n2)c1)C(N)=O ZINC000019595526 182133411 /nfs/dbraw/zinc/13/34/11/182133411.db2.gz JVURHGWNNSJVAC-GFCCVEGCSA-N 0 0 307.353 2.996 10 0 DFAERN O=C1NCCCC[C@@H]1Oc1ccc(F)cc1Br ZINC000019814890 182153189 /nfs/dbraw/zinc/15/31/89/182153189.db2.gz OIOGLYFUEFIJHD-NSHDSACASA-N 0 0 302.143 2.636 10 0 DFAERN Nc1cc(Br)ccc1-n1nnc(-c2ccccc2)n1 ZINC000019817829 182153342 /nfs/dbraw/zinc/15/33/42/182153342.db2.gz GIORTWIJCPFQPJ-UHFFFAOYSA-N 0 0 316.162 2.674 10 0 DFAERN O=C([O-])Cc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000019851775 182157384 /nfs/dbraw/zinc/15/73/84/182157384.db2.gz XVBYHCMSKCFTEA-UHFFFAOYSA-N 0 0 324.424 2.632 10 0 DFAERN COCCOCCC(=O)Nc1c(Cl)cc(N)cc1Cl ZINC000019991161 182174418 /nfs/dbraw/zinc/17/44/18/182174418.db2.gz ZXVIHKGEVSHLIJ-UHFFFAOYSA-N 0 0 307.177 2.567 10 0 DFAERN CC(C)OCCOCC(=O)Nc1c(Cl)cc(N)cc1Cl ZINC000019989173 182174499 /nfs/dbraw/zinc/17/44/99/182174499.db2.gz ZQCFPTWLMXQSLQ-UHFFFAOYSA-N 0 0 321.204 2.956 10 0 DFAERN Cc1sc2nc(C)n(CC(=O)OC3CCCC3)c(=O)c2c1C ZINC000019991422 182174927 /nfs/dbraw/zinc/17/49/27/182174927.db2.gz KKKPTJCXIJVZDZ-UHFFFAOYSA-N 0 0 320.414 2.869 10 0 DFAERN O=C(CNCc1ccccn1)Nc1ccccc1Br ZINC000020054037 182184329 /nfs/dbraw/zinc/18/43/29/182184329.db2.gz APTDXGHBFPCPOX-UHFFFAOYSA-N 0 0 320.190 2.572 10 0 DFAERN NC(=S)c1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000020018027 182178962 /nfs/dbraw/zinc/17/89/62/182178962.db2.gz LXYGSIBEULMEII-UHFFFAOYSA-N 0 0 320.801 2.992 10 0 DFAERN O=C1NCCCC[C@@H]1Nc1ccc(Br)cc1F ZINC000020045333 182182789 /nfs/dbraw/zinc/18/27/89/182182789.db2.gz VXOBAIZTAAYFMI-NSHDSACASA-N 0 0 301.159 2.669 10 0 DFAERN Cc1c(N)cccc1C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000020194408 182196121 /nfs/dbraw/zinc/19/61/21/182196121.db2.gz AAUVDCYCCWCLOZ-UHFFFAOYSA-N 0 0 309.413 2.535 10 0 DFAERN COc1ccc(NC(=O)c2ccc(Br)o2)c(N)c1 ZINC000020344306 182209719 /nfs/dbraw/zinc/20/97/19/182209719.db2.gz JWVGGNRAAACFHV-UHFFFAOYSA-N 0 0 311.135 2.885 10 0 DFAERN COc1ccccc1OCC(=O)Nc1cc(N)ccc1Cl ZINC000020344326 182209916 /nfs/dbraw/zinc/20/99/16/182209916.db2.gz OGMSVVMWSBPHBE-UHFFFAOYSA-N 0 0 306.749 2.948 10 0 DFAERN Cc1ccc(C(=O)NC2=N[C@@H]3CC(C)(C)CC(=O)[C@@H]3S2)cc1 ZINC000020366699 182211778 /nfs/dbraw/zinc/21/17/78/182211778.db2.gz JFMKNEYPCNHZCB-TZMCWYRMSA-N 0 0 316.426 2.954 10 0 DFAERN CS(=O)(=O)c1cccc([C@@H](N)c2ccc(Cl)s2)c1 ZINC000020375149 182212769 /nfs/dbraw/zinc/21/27/69/182212769.db2.gz HJSIOUYWUVETFN-GFCCVEGCSA-N 0 0 301.820 2.853 10 0 DFAERN Nc1cc(Cl)ccc1NC(=O)CCSc1nncs1 ZINC000020559546 182231514 /nfs/dbraw/zinc/23/15/14/182231514.db2.gz ZXSBPUMFVQZASJ-UHFFFAOYSA-N 0 0 314.823 2.895 10 0 DFAERN COc1cccc(OCC(=O)Nc2cc(Cl)ccc2N)c1 ZINC000020558744 182231548 /nfs/dbraw/zinc/23/15/48/182231548.db2.gz GTPFMRRTMMBSRG-UHFFFAOYSA-N 0 0 306.749 2.948 10 0 DFAERN CCOCCOCCC(=O)Nc1c(N)cc(Cl)cc1Cl ZINC000020559856 182232063 /nfs/dbraw/zinc/23/20/63/182232063.db2.gz KPFTWVQZIPQPBN-UHFFFAOYSA-N 0 0 321.204 2.957 10 0 DFAERN COc1cc(N)ccc1NC(=O)[C@@H](C)Sc1ccccn1 ZINC000020550078 182230006 /nfs/dbraw/zinc/23/00/06/182230006.db2.gz IHNIHPPYGLCZEA-SNVBAGLBSA-N 0 0 303.387 2.792 10 0 DFAERN C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(N)cc1Cl ZINC000021505456 182275544 /nfs/dbraw/zinc/27/55/44/182275544.db2.gz NRZZBDVQOLPVPR-AOOOYVTPSA-N 0 0 302.827 2.874 10 0 DFAERN CCOC(=O)/C=C/c1c(C(=O)OC)c2cc(OC)ccc2n1C ZINC000022012244 182303965 /nfs/dbraw/zinc/30/39/65/182303965.db2.gz DFZLJAQMWBFUBR-CMDGGOBGSA-N 0 0 317.341 2.550 10 0 DFAERN COC(=O)[C@@H](CC(C)C)NC(=O)c1cc(Cl)nc(Cl)c1 ZINC000024726951 182388893 /nfs/dbraw/zinc/38/88/93/182388893.db2.gz LCPXQHUJRSQBEG-SECBINFHSA-N 0 0 319.188 2.706 10 0 DFAERN CC(C)(C)NC(=O)COc1c(Cl)cc(Cl)cc1CO ZINC000035662586 182784755 /nfs/dbraw/zinc/78/47/55/182784755.db2.gz YYVCDMKECRVKTP-UHFFFAOYSA-N 0 0 306.189 2.779 10 0 DFAERN CC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1N ZINC000037082916 182866457 /nfs/dbraw/zinc/86/64/57/182866457.db2.gz IXZUNDUMYDHJPF-NSHDSACASA-N 0 0 302.827 2.875 10 0 DFAERN Nc1cc(Br)ccc1-c1nc(C[C@@H]2CCCO2)no1 ZINC000037742665 182922664 /nfs/dbraw/zinc/92/26/64/182922664.db2.gz QNCVXFVGBPNYLI-VIFPVBQESA-N 0 0 324.178 2.803 10 0 DFAERN Cc1cccc(S(=O)(=O)N2CCCc3c(N)cccc32)c1 ZINC000037905368 182935908 /nfs/dbraw/zinc/93/59/08/182935908.db2.gz NBOUDCFEHCMGSM-UHFFFAOYSA-N 0 0 302.399 2.719 10 0 DFAERN CN(CC1CCCCC1)S(=O)(=O)c1ccc(Cl)nc1 ZINC000037981971 182952539 /nfs/dbraw/zinc/95/25/39/182952539.db2.gz DYPFQLZOCJMUCR-UHFFFAOYSA-N 0 0 302.827 2.936 10 0 DFAERN Nc1ccc(Cn2cc(Br)cn2)c2ncccc12 ZINC000038054120 182983318 /nfs/dbraw/zinc/98/33/18/182983318.db2.gz LGGGDUFBLBXAFL-UHFFFAOYSA-N 0 0 303.163 2.824 10 0 DFAERN CCOC(=O)Cc1cc(OC)c(OC)cc1Br ZINC000038781263 183009136 /nfs/dbraw/zinc/00/91/36/183009136.db2.gz BUOKSFONUHFBTR-UHFFFAOYSA-N 0 0 303.152 2.572 10 0 DFAERN Cn1cc(C(=O)Nc2cccc(O)c2)c(=O)c2cccc(F)c21 ZINC000039963057 183025243 /nfs/dbraw/zinc/02/52/43/183025243.db2.gz ZNBHVJFDBNPWDD-UHFFFAOYSA-N 0 0 312.300 2.636 10 0 DFAERN C=CC(=O)NCc1nc2ccccc2n1Cc1ccccc1OC ZINC000040194108 183044733 /nfs/dbraw/zinc/04/47/33/183044733.db2.gz KQPGUSKRRLPSQR-UHFFFAOYSA-N 0 0 321.380 2.895 10 0 DFAERN O=C(C(=O)N1CCCC1)c1c[nH]c2ccc(Br)cc12 ZINC000040448685 183068391 /nfs/dbraw/zinc/06/83/91/183068391.db2.gz WDCRWMFQABHAKT-UHFFFAOYSA-N 0 0 321.174 2.736 10 0 DFAERN CCOC(=O)CN(OCc1ccccc1)C(=O)OC(C)(C)C ZINC000040442788 183067724 /nfs/dbraw/zinc/06/77/24/183067724.db2.gz DSZHTCAZECNEOA-UHFFFAOYSA-N 0 0 309.362 2.918 10 0 DFAERN Cc1cc(Nc2ncnc(Nc3nc(C)c(C)s3)c2N)no1 ZINC000040681020 183117281 /nfs/dbraw/zinc/11/72/81/183117281.db2.gz LRYAGHGKHMJZGO-UHFFFAOYSA-N 0 0 317.378 2.916 10 0 DFAERN Cc1cc(C)nc(NC2CCN(C(=O)OC(C)(C)C)CC2)n1 ZINC000040542168 183098448 /nfs/dbraw/zinc/09/84/48/183098448.db2.gz ISLZANVBVIUMOQ-UHFFFAOYSA-N 0 0 306.410 2.905 10 0 DFAERN OC/C=C/c1cc(Br)cc(Br)c1O ZINC000040545462 183099054 /nfs/dbraw/zinc/09/90/54/183099054.db2.gz FMGQHKLBMCCFSH-OWOJBTEDSA-N 0 0 307.969 2.923 10 0 DFAERN COc1ccc(Oc2ncnc(-n3nc(C)cc3C)c2N)cc1 ZINC000040802257 183136049 /nfs/dbraw/zinc/13/60/49/183136049.db2.gz CEZPTVWCRXSMSA-UHFFFAOYSA-N 0 0 311.345 2.662 10 0 DFAERN Nc1c(=O)[nH]cnc1N(Cc1ccccc1)Cc1ccccc1 ZINC000040709629 183121978 /nfs/dbraw/zinc/12/19/78/183121978.db2.gz KYBJZGSVLSTVPZ-UHFFFAOYSA-N 0 0 306.369 2.559 10 0 DFAERN CCN(CC)c1ncnc(Nc2cc(OC)ccc2OC)c1N ZINC000040723184 183124700 /nfs/dbraw/zinc/12/47/00/183124700.db2.gz BFNVNRLSDVGAGW-UHFFFAOYSA-N 0 0 317.393 2.666 10 0 DFAERN COCCCNc1ncnc(Nc2cc(F)ccc2F)c1N ZINC000040757315 183129586 /nfs/dbraw/zinc/12/95/86/183129586.db2.gz JOOUTHDTJIIDBJ-UHFFFAOYSA-N 0 0 309.320 2.529 10 0 DFAERN O=C(NCc1ccc(F)cc1)c1cnc2c(F)cccc2c1O ZINC000041055711 183159847 /nfs/dbraw/zinc/15/98/47/183159847.db2.gz QSWWCNCDHWFCBN-UHFFFAOYSA-N 0 0 314.291 2.736 10 0 DFAERN COc1ccc(NC(=O)c2cnc3c(F)cccc3c2O)cc1 ZINC000041055618 183160413 /nfs/dbraw/zinc/16/04/13/183160413.db2.gz CYYODXJQYHMRSD-UHFFFAOYSA-N 0 0 312.300 2.928 10 0 DFAERN Cn1cc(C(=O)Nc2nccs2)c(=O)c2cc(Cl)ccc21 ZINC000041056684 183160453 /nfs/dbraw/zinc/16/04/53/183160453.db2.gz IOEUGHBEGQQBQR-UHFFFAOYSA-N 0 0 319.773 2.901 10 0 DFAERN CCOc1ccc(/C=C/C(=O)Nc2nnc(COC)s2)cc1 ZINC000040883507 183146044 /nfs/dbraw/zinc/14/60/44/183146044.db2.gz JLGFMEGIKHQNIT-RMKNXTFCSA-N 0 0 319.386 2.735 10 0 DFAERN NC(=S)c1cccc(NC(=O)c2ccc(F)c(F)c2F)c1 ZINC000041544903 183201868 /nfs/dbraw/zinc/20/18/68/183201868.db2.gz MBCAKBILTOULEE-UHFFFAOYSA-N 0 0 310.300 2.990 10 0 DFAERN O=C(c1cc(Cl)nc(Cl)c1)N1CCO[C@H]2CCC[C@@H]21 ZINC000042295679 183250756 /nfs/dbraw/zinc/25/07/56/183250756.db2.gz JXLALRIFVYXSAQ-UWVGGRQHSA-N 0 0 301.173 2.782 10 0 DFAERN CCN(C[C@H](C)C(N)=S)C(=O)c1cc(Cl)ccc1F ZINC000042443156 183271193 /nfs/dbraw/zinc/27/11/93/183271193.db2.gz MTMFTCMSEICLIZ-QMMMGPOBSA-N 0 0 302.802 2.863 10 0 DFAERN C[C@@H](CN(C)C(=O)c1c(Cl)cccc1Cl)C(N)=S ZINC000042456427 183272770 /nfs/dbraw/zinc/27/27/70/183272770.db2.gz PVXFEBKYLMVHND-ZETCQYMHSA-N 0 0 305.230 2.988 10 0 DFAERN C[C@@H](CN(C)C(=O)c1cccc(Cl)c1Cl)C(N)=S ZINC000042456508 183272997 /nfs/dbraw/zinc/27/29/97/183272997.db2.gz MQDMXNWGMPRUMK-ZETCQYMHSA-N 0 0 305.230 2.988 10 0 DFAERN C[C@@H](CN(C)C(=O)c1cc(Cl)ccc1Cl)C(N)=S ZINC000042456488 183273156 /nfs/dbraw/zinc/27/31/56/183273156.db2.gz GDNVUANHNWWLKC-ZETCQYMHSA-N 0 0 305.230 2.988 10 0 DFAERN OCCN(c1cc(Br)ccc1CO)C1CCCC1 ZINC000042511397 183278511 /nfs/dbraw/zinc/27/85/11/183278511.db2.gz JAIHEXKVGREKJX-UHFFFAOYSA-N 0 0 314.223 2.683 10 0 DFAERN CCC(CC)N(CCO)S(=O)(=O)c1ccccc1Cl ZINC000042515849 183279002 /nfs/dbraw/zinc/27/90/02/183279002.db2.gz VRNIXSQKJHEPCT-UHFFFAOYSA-N 0 0 305.827 2.512 10 0 DFAERN CC(C)N(CC1CC1)S(=O)(=O)c1cc(Cl)ccc1N ZINC000042563403 183285092 /nfs/dbraw/zinc/28/50/92/183285092.db2.gz YFLZAHHUFFDIKL-UHFFFAOYSA-N 0 0 302.827 2.731 10 0 DFAERN COCCN(c1ccc(Br)cc1N)[C@H](C)COC ZINC000042602578 183290761 /nfs/dbraw/zinc/29/07/61/183290761.db2.gz UTRDWXNHGXWUGT-SNVBAGLBSA-N 0 0 317.227 2.519 10 0 DFAERN Nc1cc(Br)cnc1N(CC(F)(F)F)C1CC1 ZINC000042741065 183303895 /nfs/dbraw/zinc/30/38/95/183303895.db2.gz XKLDXUWFRPSUJW-UHFFFAOYSA-N 0 0 310.117 2.957 10 0 DFAERN CCOC(=O)C(=O)c1cc(OCC)c(OCC)cc1Cl ZINC000042898778 183317236 /nfs/dbraw/zinc/31/72/36/183317236.db2.gz NJSICSBXFOLSMP-UHFFFAOYSA-N 0 0 300.738 2.883 10 0 DFAERN Nc1cnccc1[S@](=O)Cc1sccc1Br ZINC000050477889 183787605 /nfs/dbraw/zinc/78/76/05/183787605.db2.gz HIAJVQYVSHSWJC-INIZCTEOSA-N 0 0 317.233 2.796 10 0 DFAERN Cn1cc(COc2c(N)cc(Cl)cc2Br)cn1 ZINC000050530880 183789072 /nfs/dbraw/zinc/78/90/72/183789072.db2.gz UVOGBBQTPDHECR-UHFFFAOYSA-N 0 0 316.586 2.997 10 0 DFAERN CC(C)N(CC1CC1)C(=O)c1cc(Br)cnc1N ZINC000050710498 183801722 /nfs/dbraw/zinc/80/17/22/183801722.db2.gz IBDKGKUZWKRVMR-UHFFFAOYSA-N 0 0 312.211 2.687 10 0 DFAERN Cn1c2ccc([C@@H](O)c3cccc(Cl)c3)cc2n(C)c1=O ZINC000051392694 183825700 /nfs/dbraw/zinc/82/57/00/183825700.db2.gz LUHJKBACJJEEFF-HNNXBMFYSA-N 0 0 302.761 2.612 10 0 DFAERN COc1cccc(-c2cc(=O)[nH]c(Nc3ccc(F)cn3)n2)c1 ZINC000057341751 184034252 /nfs/dbraw/zinc/03/42/52/184034252.db2.gz PEIIGZSDXVOIMO-UHFFFAOYSA-N 0 0 312.304 2.723 10 0 DFAERN C[C@]([NH2+]CC1CC1)(C(=O)[O-])c1ccc(F)c(Br)c1 ZINC000061689479 184183091 /nfs/dbraw/zinc/18/30/91/184183091.db2.gz LCBQPTDVCPLDFN-CYBMUJFWSA-N 0 0 316.170 2.888 10 0 DFAERN C[C@H]1CN(c2cc(Br)ccc2CO)CCCO1 ZINC000061919536 184195696 /nfs/dbraw/zinc/19/56/96/184195696.db2.gz QMTXUFUISHMJFN-JTQLQIEISA-N 0 0 300.196 2.557 10 0 DFAERN CC[NH2+][C@@H](CCSc1ccc(Br)cc1)C(=O)[O-] ZINC000062596942 184244708 /nfs/dbraw/zinc/24/47/08/184244708.db2.gz LNKCTNQBHYHHDA-NSHDSACASA-N 0 0 318.236 2.994 10 0 DFAERN CCn1cc(NCc2ccc(O)c(Br)c2)ccc1=O ZINC000062702716 184248237 /nfs/dbraw/zinc/24/82/37/184248237.db2.gz JKPDCRRREIGWHF-UHFFFAOYSA-N 0 0 323.190 2.948 10 0 DFAERN CS(=O)(=O)CCC[C@H](O)Cc1ccc(Cl)c(Cl)c1 ZINC000063016636 184267162 /nfs/dbraw/zinc/26/71/62/184267162.db2.gz PSFSMOCIRKYDTB-JTQLQIEISA-N 0 0 311.230 2.722 10 0 DFAERN CC(C)c1noc([C@H]2CCCCN2C(=O)c2ccncc2)n1 ZINC000065286460 184321609 /nfs/dbraw/zinc/32/16/09/184321609.db2.gz WNSWUJFWNOUNQM-CYBMUJFWSA-N 0 0 300.362 2.955 10 0 DFAERN O=S(=O)(c1ccc(-c2ccc(O)cc2F)cc1)N1CCCC1 ZINC000065341247 184325446 /nfs/dbraw/zinc/32/54/46/184325446.db2.gz GUFMTCCRXYTHSY-UHFFFAOYSA-N 0 0 321.373 2.983 10 0 DFAERN O=S(=O)(c1cccc(-c2ccccc2O)c1)N1CCCC1 ZINC000065340182 184325569 /nfs/dbraw/zinc/32/55/69/184325569.db2.gz QZZGHPXKVKSIIO-UHFFFAOYSA-N 0 0 303.383 2.844 10 0 DFAERN CCCOc1ccccc1[C@H]1CC(=O)NCc2nc(N)sc21 ZINC000065431520 184344008 /nfs/dbraw/zinc/34/40/08/184344008.db2.gz OLVGBKSYZXQULO-LLVKDONJSA-N 0 0 317.414 2.666 10 0 DFAERN CCCNC(=O)c1cccc(NC(=O)CNc2ccccc2)c1 ZINC000066193101 184396117 /nfs/dbraw/zinc/39/61/17/184396117.db2.gz UIKIGTGJBPZCBC-UHFFFAOYSA-N 0 0 311.385 2.877 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCC[C@H]1c1ccc(CO)cc1 ZINC000616609712 399489535 /nfs/dbraw/zinc/48/95/35/399489535.db2.gz FHOFZCDSFKARQZ-KRWDZBQOSA-N 0 0 317.410 2.705 10 0 DFAERN OCCN1C[C@@H](c2cccc3nnccc32)Cc2ccccc21 ZINC000616589504 399486924 /nfs/dbraw/zinc/48/69/24/399486924.db2.gz PSPQSISCPJCVFD-HNNXBMFYSA-N 0 0 305.381 2.768 10 0 DFAERN CCOC(=O)c1cccc([C@H]2c3ccccc3CCN2C(N)=O)c1 ZINC000616584684 399486971 /nfs/dbraw/zinc/48/69/71/399486971.db2.gz LLWDARUMDGQTJW-KRWDZBQOSA-N 0 0 324.380 2.890 10 0 DFAERN CC(=O)N1C[C@H](CCNC(=O)OC(C)(C)C)Nc2ccccc21 ZINC000616585763 399487088 /nfs/dbraw/zinc/48/70/88/399487088.db2.gz SEXUBIVTILGSQX-ZDUSSCGKSA-N 0 0 319.405 2.748 10 0 DFAERN CC(=O)N1C[C@@H](CNC(=O)OC(C)(C)C)Cc2ccccc21 ZINC000616588068 399487155 /nfs/dbraw/zinc/48/71/55/399487155.db2.gz ISPCYDIFKLJJBB-CYBMUJFWSA-N 0 0 304.390 2.737 10 0 DFAERN CCOC(=O)N1CCc2ccccc2[C@@H]1c1ccc(C(N)=O)cc1 ZINC000616588455 399487284 /nfs/dbraw/zinc/48/72/84/399487284.db2.gz RRUUBKSLZRZMQI-KRWDZBQOSA-N 0 0 324.380 2.890 10 0 DFAERN O=S(=O)(c1ccccc1)N1c2ccccc2CC[C@@H]1CCO ZINC000616596029 399487647 /nfs/dbraw/zinc/48/76/47/399487647.db2.gz TZNFDHSMZJQCOP-OAHLLOKOSA-N 0 0 317.410 2.579 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@@H](c2ccccc2CCO)C1 ZINC000616599481 399487790 /nfs/dbraw/zinc/48/77/90/399487790.db2.gz YYOSQSSIGFDDHA-HNNXBMFYSA-N 0 0 321.417 2.572 10 0 DFAERN OCCN1CC[C@H](c2cccc3nnccc32)c2ccccc21 ZINC000616590368 399487908 /nfs/dbraw/zinc/48/79/08/399487908.db2.gz NYRQMANEAMSSQW-OAHLLOKOSA-N 0 0 305.381 2.964 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@H](c2cnnc3ccccc32)C1 ZINC000616601268 399488746 /nfs/dbraw/zinc/48/87/46/399488746.db2.gz AYZUCFWYVKJTRU-HNNXBMFYSA-N 0 0 315.373 2.938 10 0 DFAERN CC(=O)Nc1cccc([C@H]2CN(C(=O)OC(C)(C)C)CCN2)c1 ZINC000616601159 399488795 /nfs/dbraw/zinc/48/87/95/399488795.db2.gz ORXAFEVVRDGOHR-OAHLLOKOSA-N 0 0 319.405 2.526 10 0 DFAERN CS(=O)(=O)N1CCCC[C@@H](c2ccc3ncccc3c2)C1 ZINC000616605337 399489045 /nfs/dbraw/zinc/48/90/45/399489045.db2.gz NBYFAOUHYMEONG-OAHLLOKOSA-N 0 0 304.415 2.764 10 0 DFAERN COC(=O)N1CCC[C@@H](CCNC(=O)OC(C)(C)C)CC1 ZINC000616629788 399491866 /nfs/dbraw/zinc/49/18/66/399491866.db2.gz KCVMPFSAFBUEHO-LBPRGKRZSA-N 0 0 300.399 2.770 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCC[C@H]1c1cccnc1N ZINC000616615907 399490327 /nfs/dbraw/zinc/49/03/27/399490327.db2.gz FKESXQQDEZYPCY-AWEZNQCLSA-N 0 0 320.437 2.716 10 0 DFAERN CC(C)(C)OC(=O)NCC[N@@H+]1CCCCC[C@H]1c1cn[nH]c1 ZINC000616625045 399490802 /nfs/dbraw/zinc/49/08/02/399490802.db2.gz KLUYOPIGBZJETM-AWEZNQCLSA-N 0 0 308.426 2.852 10 0 DFAERN CS(=O)(=O)N1CCCC[C@@H](c2ccc3cnccc3c2)C1 ZINC000616630749 399493004 /nfs/dbraw/zinc/49/30/04/399493004.db2.gz QPCQBBMKKRDZDO-MRXNPFEDSA-N 0 0 304.415 2.764 10 0 DFAERN CCOC(=O)N1CCCOC[C@@H]1c1ccc2nnccc2c1 ZINC000616648501 399494105 /nfs/dbraw/zinc/49/41/05/399494105.db2.gz VVJLOCLLNFZKMQ-OAHLLOKOSA-N 0 0 301.346 2.550 10 0 DFAERN CCOC(=O)N1CCCO[C@@H](c2cc3ccccc3nn2)C1 ZINC000616653539 399495151 /nfs/dbraw/zinc/49/51/51/399495151.db2.gz XFSFDKLACJGYFK-OAHLLOKOSA-N 0 0 301.346 2.550 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@H](c2cccc(CCO)c2)C1 ZINC000616661914 399495536 /nfs/dbraw/zinc/49/55/36/399495536.db2.gz BQVDTWBJPZOLLY-MRXNPFEDSA-N 0 0 321.417 2.572 10 0 DFAERN CC(C)(C)OC(=O)N1CCOCC[C@H]1c1cccc(CO)c1 ZINC000616660978 399495827 /nfs/dbraw/zinc/49/58/27/399495827.db2.gz UVFLQESLZREIOU-HNNXBMFYSA-N 0 0 307.390 2.877 10 0 DFAERN CC(C)(C)OC(=O)N1CCOCC[C@H]1c1ccccc1CO ZINC000616659470 399495903 /nfs/dbraw/zinc/49/59/03/399495903.db2.gz NZKKUBHOENHWHN-HNNXBMFYSA-N 0 0 307.390 2.877 10 0 DFAERN CS(=O)(=O)N1c2ccccc2CC[C@@H]1c1ccccc1CO ZINC000616668132 399496192 /nfs/dbraw/zinc/49/61/92/399496192.db2.gz HMQBEGZOLCHVEA-QGZVFWFLSA-N 0 0 317.410 2.632 10 0 DFAERN CC(=O)Nc1ccc([C@@H]2Cc3ccccc3N(CCO)C2)cc1 ZINC000616670845 399496430 /nfs/dbraw/zinc/49/64/30/399496430.db2.gz AFQPLERVYHAUHB-QGZVFWFLSA-N 0 0 310.397 2.784 10 0 DFAERN CNc1cccc([C@@H]2Cc3ccccc3N(S(C)(=O)=O)C2)c1 ZINC000616671873 399496496 /nfs/dbraw/zinc/49/64/96/399496496.db2.gz DWIVNNBZOTZROI-OAHLLOKOSA-N 0 0 316.426 2.834 10 0 DFAERN COC(=O)N1C[C@H](c2ccc(C(N)=O)cc2)Cc2ccccc21 ZINC000616669729 399496515 /nfs/dbraw/zinc/49/65/15/399496515.db2.gz IFJCOEKSZLPFDS-OAHLLOKOSA-N 0 0 310.353 2.698 10 0 DFAERN OCCN1C[C@H](c2cc3ccccc3nn2)Cc2ccccc21 ZINC000616672897 399497128 /nfs/dbraw/zinc/49/71/28/399497128.db2.gz PPBIQXMMTFXFTN-MRXNPFEDSA-N 0 0 305.381 2.768 10 0 DFAERN CC(C)(C)OC(=O)NCC[C@H]1Cc2ccccc2N(CCO)C1 ZINC000616673111 399497183 /nfs/dbraw/zinc/49/71/83/399497183.db2.gz MWHFDCHVKVNDIA-AWEZNQCLSA-N 0 0 320.433 2.572 10 0 DFAERN CCOC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1C(N)=O ZINC000616677786 399497588 /nfs/dbraw/zinc/49/75/88/399497588.db2.gz VOPUDPRMHHBMGF-QGZVFWFLSA-N 0 0 324.380 2.890 10 0 DFAERN COC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1CCO ZINC000616677762 399497681 /nfs/dbraw/zinc/49/76/81/399497681.db2.gz UOMJBIRSLSRASK-GOSISDBHSA-N 0 0 311.381 2.935 10 0 DFAERN CS(=O)(=O)N1c2ccccc2NC[C@H]1c1ccccc1F ZINC000616683858 399498456 /nfs/dbraw/zinc/49/84/56/399498456.db2.gz JXLRCYCTDUZIFO-HNNXBMFYSA-N 0 0 306.362 2.759 10 0 DFAERN NC(=O)N1C[C@H](c2cnnc3ccccc32)Nc2ccccc21 ZINC000616693000 399500236 /nfs/dbraw/zinc/50/02/36/399500236.db2.gz ZUFNSBHWSOYGJH-OAHLLOKOSA-N 0 0 305.341 2.682 10 0 DFAERN COc1ccc([C@H]2CN(S(C)(=O)=O)c3ccccc3N2)cc1 ZINC000616692203 399500243 /nfs/dbraw/zinc/50/02/43/399500243.db2.gz SVCKAZXCAYPOJL-OAHLLOKOSA-N 0 0 318.398 2.628 10 0 DFAERN CNc1ccc([C@H]2c3ccccc3CCN2S(C)(=O)=O)cc1 ZINC000616691737 399500330 /nfs/dbraw/zinc/50/03/30/399500330.db2.gz MJDGOCSKAIIBFF-KRWDZBQOSA-N 0 0 316.426 2.635 10 0 DFAERN COC(=O)N1C[C@@H](c2ccc(CCO)cc2)Nc2ccccc21 ZINC000616686505 399498939 /nfs/dbraw/zinc/49/89/39/399498939.db2.gz NYPDCEXHGHYORR-INIZCTEOSA-N 0 0 312.369 2.961 10 0 DFAERN CNc1ccccc1[C@@H]1CNc2ccccc2N1S(C)(=O)=O ZINC000616687190 399498954 /nfs/dbraw/zinc/49/89/54/399498954.db2.gz WTTQWJNIOADTGW-INIZCTEOSA-N 0 0 317.414 2.661 10 0 DFAERN COc1cccc([C@H]2CN(S(C)(=O)=O)c3ccccc3N2)c1 ZINC000616690171 399499472 /nfs/dbraw/zinc/49/94/72/399499472.db2.gz DOTWNDKAQBRGSJ-OAHLLOKOSA-N 0 0 318.398 2.628 10 0 DFAERN NC(=O)N1C[C@@H](c2cc3ccccc3nn2)Nc2ccccc21 ZINC000616691521 399499590 /nfs/dbraw/zinc/49/95/90/399499590.db2.gz CTUQPEMCQVJOOG-HNNXBMFYSA-N 0 0 305.341 2.682 10 0 DFAERN CCOC(=O)[C@@H]1C[C@]2(C)C(=O)CCC[C@@H]2N1Cc1ccccc1 ZINC000248288868 257106930 /nfs/dbraw/zinc/10/69/30/257106930.db2.gz IPLVJTLXCKXGHG-BXWFABGCSA-N 0 0 315.413 2.952 10 0 DFAERN COCCOCOc1cccc([C@@H]2CO2)c1Br ZINC000504458033 257146360 /nfs/dbraw/zinc/14/63/60/257146360.db2.gz WBGXMMDPWXVEEK-NSHDSACASA-N 0 0 303.152 2.520 10 0 DFAERN Fc1cnc(N2C[C@H](OCC3CCCC3)[C@@H]3OCCC[C@@H]32)nc1 ZINC000503716175 257209420 /nfs/dbraw/zinc/20/94/20/257209420.db2.gz DQFSJCZRFCVQPV-HRCADAONSA-N 0 0 321.396 2.559 10 0 DFAERN Fc1cnc(N2C[C@H]3CCC[C@]3(COc3ccccn3)C2)nc1 ZINC000503716854 257210042 /nfs/dbraw/zinc/21/00/42/257210042.db2.gz ITGUNACMLANPQO-CXAGYDPISA-N 0 0 314.364 2.696 10 0 DFAERN O=Cc1cc(C(F)(F)F)cc(I)n1 ZINC000095765474 296443317 /nfs/dbraw/zinc/44/33/17/296443317.db2.gz UNXOIMGEYZKBCR-UHFFFAOYSA-N 0 0 301.005 2.518 10 0 DFAERN O=C(NCc1ccncc1)N1CCC[C@H](c2nccs2)C1 ZINC000172219620 145295874 /nfs/dbraw/zinc/29/58/74/145295874.db2.gz UAVUZRWZIMIPKR-ZDUSSCGKSA-N 0 0 302.403 2.627 10 0 DFAERN COc1cccc(NC(=O)CN2CCCc3c(N)cccc32)c1 ZINC000261674118 146257979 /nfs/dbraw/zinc/25/79/79/146257979.db2.gz HKSQRZGWARUZAY-UHFFFAOYSA-N 0 0 311.385 2.669 10 0 DFAERN COc1ccccc1NCC(=O)N1CCCc2c(N)cccc21 ZINC000261707745 146263847 /nfs/dbraw/zinc/26/38/47/146263847.db2.gz DGCRRTKPHQHJFU-UHFFFAOYSA-N 0 0 311.385 2.669 10 0 DFAERN Nc1cccc2c1CCCN2CC(=O)Nc1ccc(Cl)cn1 ZINC000261893540 146296318 /nfs/dbraw/zinc/29/63/18/146296318.db2.gz UIUJKZSWMUHVHS-UHFFFAOYSA-N 0 0 316.792 2.709 10 0 DFAERN C[C@H](C(=O)N1CCCCCC1)N1CCCc2c(N)cccc21 ZINC000261978877 146312806 /nfs/dbraw/zinc/31/28/06/146312806.db2.gz RBEHLOMFGKGBTC-CQSZACIVSA-N 0 0 301.434 2.813 10 0 DFAERN C[C@@H]1CCCC[C@H]1NC(=O)CN1CCCc2c(N)cccc21 ZINC000262009167 146321488 /nfs/dbraw/zinc/32/14/88/146321488.db2.gz WFVLDUVERPZPSS-CZUORRHYSA-N 0 0 301.434 2.716 10 0 DFAERN CCC[C@@H]([NH2+]Cc1cc2c(cc1SC)OCCO2)C(=O)[O-] ZINC000262715958 146384171 /nfs/dbraw/zinc/38/41/71/146384171.db2.gz RTTBXNHAJAOQMB-LLVKDONJSA-N 0 0 311.403 2.523 10 0 DFAERN O=C(Nc1nc2cc(F)c(F)cc2s1)[C@H]1CC(F)(F)CN1 ZINC000262899967 146397075 /nfs/dbraw/zinc/39/70/75/146397075.db2.gz DLLCPKAIGOGGPI-MRVPVSSYSA-N 0 0 319.283 2.510 10 0 DFAERN CC(C)n1c([C@@H]2COCCO2)nnc1N1CC[C@@H](C)C[C@H](C)C1 ZINC000428197840 296684218 /nfs/dbraw/zinc/68/42/18/296684218.db2.gz NUOFDYDIEHOGEN-ILXRZTDVSA-N 0 0 322.453 2.819 10 0 DFAERN CCc1nn(C)cc1CNC(=O)N[C@@H]1CCCc2sccc21 ZINC000130589398 196093321 /nfs/dbraw/zinc/09/33/21/196093321.db2.gz MXEZYXOBBBTEKB-CQSZACIVSA-N 0 0 318.446 2.921 10 0 DFAERN CC[C@@H]1C[C@@H](CN2CCOC[C@@H]2c2c(C)n[nH]c2C)CCO1 ZINC000329339927 287282764 /nfs/dbraw/zinc/28/27/64/287282764.db2.gz NZEXOUITUHZLRV-ARFHVFGLSA-N 0 0 307.438 2.605 10 0 DFAERN CC[C@@H]1C[C@H](CN2CCOC[C@H]2c2c(C)n[nH]c2C)CCO1 ZINC000329339929 287303558 /nfs/dbraw/zinc/30/35/58/287303558.db2.gz NZEXOUITUHZLRV-OAGGEKHMSA-N 0 0 307.438 2.605 10 0 DFAERN N#C/C(=C/c1cccn1-c1ccccc1)C(=O)NC[C@H]1CCCO1 ZINC000000520963 264015935 /nfs/dbraw/zinc/01/59/35/264015935.db2.gz MHUYQTVJOWZLFO-WTQUMQLASA-N 0 0 321.380 2.679 10 0 DFAERN COc1ccc2nc(Cl)c([C@@H]3CNN=C3C(C)=O)cc2c1 ZINC000000160320 425540748 /nfs/dbraw/zinc/54/07/48/425540748.db2.gz NSGSNRAYUDZLLI-LBPRGKRZSA-N 0 0 303.749 2.529 10 0 DFAERN COCCNC(=O)c1ccc2c(c1)ncn2-c1cccc(C)c1 ZINC000003025479 425608542 /nfs/dbraw/zinc/60/85/42/425608542.db2.gz JAJGNBSETJVACB-UHFFFAOYSA-N 0 0 309.369 2.710 10 0 DFAERN Cc1cc(C)c(C(=O)CSc2n[nH]c(=O)n2C2CC2)c(C)c1 ZINC000008212822 425662003 /nfs/dbraw/zinc/66/20/03/425662003.db2.gz UZBAUEJIBKZEET-UHFFFAOYSA-N 0 0 317.414 2.807 10 0 DFAERN O=C([O-])[C@H]1Cc2ccc(Cl)cc2CN1Cc1ccccn1 ZINC000008699750 425672968 /nfs/dbraw/zinc/67/29/68/425672968.db2.gz QBMPBKKTMGGUIT-OAHLLOKOSA-N 0 0 302.761 2.747 10 0 DFAERN O=S1(=O)N[C@@H](c2ccc(Cl)c(F)c2)Nc2ccccc21 ZINC000004193555 425616467 /nfs/dbraw/zinc/61/64/67/425616467.db2.gz KSQQRWMVKITMFW-ZDUSSCGKSA-N 0 0 312.753 2.882 10 0 DFAERN COC(=O)c1cc2ccc(I)cc2[nH]1 ZINC000006658171 425627414 /nfs/dbraw/zinc/62/74/14/425627414.db2.gz XBEQBAJBKKNFKM-UHFFFAOYSA-N 0 0 301.083 2.559 10 0 DFAERN O=c1ccnc(SCc2cc(Cl)cc3c2OCOC3)[nH]1 ZINC000012339158 425723869 /nfs/dbraw/zinc/72/38/69/425723869.db2.gz PFUJFWGPDONLLF-UHFFFAOYSA-N 0 0 310.762 2.994 10 0 DFAERN COc1ccc(-c2cnnc(N[C@@H](C)Cc3cccnc3)n2)cc1 ZINC000012436416 425726423 /nfs/dbraw/zinc/72/64/23/425726423.db2.gz GTJDQFYUWFCJKH-ZDUSSCGKSA-N 0 0 321.384 2.985 10 0 DFAERN Clc1cccc(-c2cnnc(NCCc3cnccn3)n2)c1 ZINC000012480836 425727613 /nfs/dbraw/zinc/72/76/13/425727613.db2.gz UUIAAYCIUMLUQF-UHFFFAOYSA-N 0 0 312.764 2.637 10 0 DFAERN COc1cc(NC(=O)c2cn3c(cccc3C)n2)cc(OC)c1 ZINC000015075672 425777353 /nfs/dbraw/zinc/77/73/53/425777353.db2.gz RNRCUARUPIUQHU-UHFFFAOYSA-N 0 0 311.341 2.912 10 0 DFAERN COc1ccnc(C[S@](=O)c2nc3c(cc(F)cc3F)[nH]2)c1 ZINC000013603894 425757392 /nfs/dbraw/zinc/75/73/92/425757392.db2.gz DIEUMUPLDKSAPI-JOCHJYFZSA-N 0 0 323.324 2.553 10 0 DFAERN CC(=O)c1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1 ZINC000028524909 425822200 /nfs/dbraw/zinc/82/22/00/425822200.db2.gz CCNLTWYOJRYHNZ-UHFFFAOYSA-N 0 0 319.324 2.836 10 0 DFAERN O=S(=O)(c1ccccc1)[C@H]1CCN(Cc2ccccc2)C1 ZINC000036451623 425845669 /nfs/dbraw/zinc/84/56/69/425845669.db2.gz OTTOUOKAVIJSMY-KRWDZBQOSA-N 0 0 301.411 2.735 10 0 DFAERN O=Cc1cn(S(=O)(=O)c2ccccc2)c2nc(Cl)ccc12 ZINC000038420974 425850932 /nfs/dbraw/zinc/85/09/32/425850932.db2.gz JPVBBCVQMDNWLM-UHFFFAOYSA-N 0 0 320.757 2.739 10 0 DFAERN CCC[C@]1(COC)CCCN1C(=O)c1ccnc2[nH]c(C)nc21 ZINC000333026620 268369606 /nfs/dbraw/zinc/36/96/06/268369606.db2.gz GNYSMSUSRYJUPZ-QGZVFWFLSA-N 0 0 316.405 2.688 10 0 DFAERN NC(=O)CN1CCc2ccc(NC(=O)NC3CCCC3)cc2C1 ZINC000333021323 268369624 /nfs/dbraw/zinc/36/96/24/268369624.db2.gz JDFZETSZEBCYLF-UHFFFAOYSA-N 0 0 316.405 2.644 10 0 DFAERN CC(C)n1c([C@H]2CCCCO2)nnc1N1C[C@@H](C)O[C@H](C)C1 ZINC000333153377 268378310 /nfs/dbraw/zinc/37/83/10/268378310.db2.gz IDVBCEJIQWGHBZ-MGPQQGTHSA-N 0 0 308.426 2.714 10 0 DFAERN CC(C)n1c(CC2CC2)nnc1N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000333279050 268388457 /nfs/dbraw/zinc/38/84/57/268388457.db2.gz XMFYTZIHGLDYRW-CRAIPNDOSA-N 0 0 318.465 2.943 10 0 DFAERN Cc1csc([C@@H]2COCCN2C(=O)N[C@@H]2CC[C@H](C)C2)n1 ZINC000333297442 268389852 /nfs/dbraw/zinc/38/98/52/268389852.db2.gz GVIDOEMKTOQBLE-UHTWSYAYSA-N 0 0 309.435 2.723 10 0 DFAERN CC[C@@H]1CN(C(=O)NC2CCC3(CCOCC3)CC2)CCO1 ZINC000333340501 268392775 /nfs/dbraw/zinc/39/27/75/268392775.db2.gz STAQXQNQKMSFIC-OAHLLOKOSA-N 0 0 310.438 2.546 10 0 DFAERN CO[C@H]1C[C@H]2C[C@]3(C[C@H]2C1)Nc1cc(C)c(F)cc1C(=O)N3 ZINC000333357061 268393667 /nfs/dbraw/zinc/39/36/67/268393667.db2.gz CGLOTRYPDPNWBK-KVMGNAQRSA-N 0 0 304.365 2.821 10 0 DFAERN Cc1cc(C)c(C(=O)NC2CCC3(CCOCC3)CC2)c(=O)[nH]1 ZINC000333444774 268398052 /nfs/dbraw/zinc/39/80/52/268398052.db2.gz MOAAEYDSNGBRHQ-UHFFFAOYSA-N 0 0 318.417 2.873 10 0 DFAERN CCn1nc(C)c(NC(=O)N2C[C@]3(CCCO3)[C@H]2C(C)C)c1C ZINC000333535343 268402867 /nfs/dbraw/zinc/40/28/67/268402867.db2.gz QZUVXESNRJFQPK-NVXWUHKLSA-N 0 0 320.437 2.941 10 0 DFAERN CCO[C@@H]1CCCC[C@H]1NC(=O)N1C[C@]2(CCCO2)[C@H]1C(C)C ZINC000333689554 268412008 /nfs/dbraw/zinc/41/20/08/268412008.db2.gz BTXVGSSJIKURAU-YFHUEUNASA-N 0 0 324.465 2.933 10 0 DFAERN Cc1cc(CNC(=O)N2C[C@]3(CCCO3)[C@H]2C(C)C)cc(C)n1 ZINC000333792271 268417051 /nfs/dbraw/zinc/41/70/51/268417051.db2.gz WOKNPMINUBSWNP-SJLPKXTDSA-N 0 0 317.433 2.797 10 0 DFAERN CCO[C@@H]1CCC[C@H]1NC(=O)N1C[C@@]2(CCCO2)[C@@H]1C(C)C ZINC000334085437 268427617 /nfs/dbraw/zinc/42/76/17/268427617.db2.gz LSTWKSRNVVYQIY-AIANPOQGSA-N 0 0 310.438 2.543 10 0 DFAERN Nc1nc(Nc2cccc3c2CCCC3)nn1-c1ccccn1 ZINC000169161483 426135962 /nfs/dbraw/zinc/13/59/62/426135962.db2.gz VFOSVGJBKWCPQD-UHFFFAOYSA-N 0 0 306.373 2.867 10 0 DFAERN Cc1c(O)cccc1-c1nnc(I)s1 ZINC000148014938 426259772 /nfs/dbraw/zinc/25/97/72/426259772.db2.gz YHXYJVLLYQSOJG-UHFFFAOYSA-N 0 0 318.139 2.824 10 0 DFAERN CC(C)(C)OC(=O)n1nc(-c2ccncc2)c2cc(O)cnc21 ZINC000089224482 426284124 /nfs/dbraw/zinc/28/41/24/426284124.db2.gz LGHJJYVLHIWDKB-UHFFFAOYSA-N 0 0 312.329 2.982 10 0 DFAERN CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1ncc(F)cn1 ZINC000095075542 426362832 /nfs/dbraw/zinc/36/28/32/426362832.db2.gz RCLKLYWZROCHAM-UHFFFAOYSA-N 0 0 324.400 2.699 10 0 DFAERN CN(Cc1cnccn1)C[C@@H]1CCCCN1C(=O)OC(C)(C)C ZINC000095075074 426363172 /nfs/dbraw/zinc/36/31/72/426363172.db2.gz NLOQJTNPYWMMBO-HNNXBMFYSA-N 0 0 320.437 2.698 10 0 DFAERN Cc1ccnc(N(C)C[C@@H]2CCCN2C(=O)OC(C)(C)C)n1 ZINC000095075281 426363273 /nfs/dbraw/zinc/36/32/73/426363273.db2.gz WQUNLKRPICSCOJ-ZDUSSCGKSA-N 0 0 306.410 2.621 10 0 DFAERN Cc1nccnc1N(C)C[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000095075297 426363357 /nfs/dbraw/zinc/36/33/57/426363357.db2.gz IUYZCIUTULHZAV-ZDUSSCGKSA-N 0 0 306.410 2.621 10 0 DFAERN CN(CC(=O)c1ccco1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000095074780 426363722 /nfs/dbraw/zinc/36/37/22/426363722.db2.gz ZGDODGMGCQXIDG-ZDUSSCGKSA-N 0 0 322.405 2.794 10 0 DFAERN CN(C[C@@H]1CCCCN1C(=O)OC(C)(C)C)c1ncccn1 ZINC000095075004 426363821 /nfs/dbraw/zinc/36/38/21/426363821.db2.gz ANBLBPQROQWBNM-ZDUSSCGKSA-N 0 0 306.410 2.702 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1C[S@@](=O)c1ccncc1 ZINC000095086061 426364290 /nfs/dbraw/zinc/36/42/90/426364290.db2.gz RBXVSESKOQXPQG-GTJPDFRWSA-N 0 0 310.419 2.589 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1COc1nc2cccnc2[nH]1 ZINC000095085922 426364353 /nfs/dbraw/zinc/36/43/53/426364353.db2.gz CWIQRIDLWCYTJP-NSHDSACASA-N 0 0 318.377 2.736 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]([S@@](=O)Cc2ccccn2)C1 ZINC000095084983 426364460 /nfs/dbraw/zinc/36/44/60/426364460.db2.gz IWQDOWUIGOBKIN-JLCFBVMHSA-N 0 0 324.446 2.730 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]([S@@](=O)Cc2ccncc2)C1 ZINC000095084990 426364645 /nfs/dbraw/zinc/36/46/45/426364645.db2.gz JSABGXMZHJDIBT-RCDICMHDSA-N 0 0 324.446 2.730 10 0 DFAERN Cc1ccc([S@@](=O)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)nc1 ZINC000095090102 426365672 /nfs/dbraw/zinc/36/56/72/426365672.db2.gz OOTVOHNYKAVUJL-XUSGNXJCSA-N 0 0 310.419 2.507 10 0 DFAERN CCOC(=O)c1nc(Cl)sc1I ZINC000095830424 426374443 /nfs/dbraw/zinc/37/44/43/426374443.db2.gz PRLGMVXVIHRJBY-UHFFFAOYSA-N 0 0 317.535 2.578 10 0 DFAERN CCc1c(C)[nH]c2cc(-c3ccc(OC)c(OC)c3)nn2c1=O ZINC000100255409 426481658 /nfs/dbraw/zinc/48/16/58/426481658.db2.gz NZFVTCOQYINUQI-UHFFFAOYSA-N 0 0 313.357 2.990 10 0 DFAERN CC[C@H](NC(=O)N1CC(=O)N[C@@H]2CCCC[C@H]21)c1cccs1 ZINC000247668204 426956668 /nfs/dbraw/zinc/95/66/68/426956668.db2.gz ZBCXMXYOTDQVRL-YNEHKIRRSA-N 0 0 321.446 2.652 10 0 DFAERN O=C(NC[C@H]1CCCC1=O)[C@@H]1CCCO[C@H]1c1ccccc1 ZINC000248777848 427042151 /nfs/dbraw/zinc/04/21/51/427042151.db2.gz POCXOTPIHDXVII-INMHGKMJSA-N 0 0 301.386 2.640 10 0 DFAERN C[C@@H]1CCCN(c2ncncc2I)[C@H]1C ZINC000251617581 427160518 /nfs/dbraw/zinc/16/05/18/427160518.db2.gz CJLSVTDFIBWMKY-BDAKNGLRSA-N 0 0 317.174 2.706 10 0 DFAERN C[C@]12CCC[C@@H]1[C@H]1C[C@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@H]1CC2 ZINC000254507268 427222205 /nfs/dbraw/zinc/22/22/05/427222205.db2.gz IFRIPYPBJCUNAG-IUSNHSHASA-N 0 0 308.462 2.866 10 0 DFAERN CCOC(=O)Cc1cc(Br)cc(OC)c1OC ZINC000260990241 427335003 /nfs/dbraw/zinc/33/50/03/427335003.db2.gz YXTZFJCVEVDTBE-UHFFFAOYSA-N 0 0 303.152 2.572 10 0 DFAERN Cc1cnc(N2CCc3[nH]nc(-c4ccc(F)cc4)c3CC2)nc1 ZINC000096083727 274826631 /nfs/dbraw/zinc/82/66/31/274826631.db2.gz OFRUURAVYDEMON-UHFFFAOYSA-N 0 0 323.375 2.919 10 0 DFAERN Brc1cncc(-c2nc(-c3ccccn3)n[nH]2)c1 ZINC000026440581 275376990 /nfs/dbraw/zinc/37/69/90/275376990.db2.gz IVAWXCKLSAOZIK-UHFFFAOYSA-N 0 0 302.135 2.691 10 0 DFAERN Oc1c(F)cc(OC(F)F)cc1I ZINC000575659716 430088504 /nfs/dbraw/zinc/08/85/04/430088504.db2.gz JVKJTXPEPDFDKT-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN Oc1c(F)c(I)ccc1OC(F)F ZINC000575660082 430089102 /nfs/dbraw/zinc/08/91/02/430089102.db2.gz PDVHCGCKFGAFFT-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN Cc1c(OC(F)F)ccc(I)c1CO ZINC000575663773 430089742 /nfs/dbraw/zinc/08/97/42/430089742.db2.gz LNNQMOPLHWUIMB-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN Cc1cc(O)c(OC(F)F)c(I)c1 ZINC000575663768 430090566 /nfs/dbraw/zinc/09/05/66/430090566.db2.gz LJVRDQFCVGWGBP-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN Cc1ccc(O)c(OC(F)F)c1I ZINC000575663742 430090632 /nfs/dbraw/zinc/09/06/32/430090632.db2.gz KVSLGFPRXNVYDY-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN COc1cc(C(F)F)cc(CO)c1I ZINC000575670631 430090842 /nfs/dbraw/zinc/09/08/42/430090842.db2.gz HDAJBLWOEUMDJC-UHFFFAOYSA-N 0 0 314.069 2.730 10 0 DFAERN NC(=O)c1cc(OC(F)F)c(Cl)cc1Br ZINC000575678910 430091239 /nfs/dbraw/zinc/09/12/39/430091239.db2.gz WUEBBXFLCJTPJD-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN NC(=O)c1cc(Br)c(OC(F)F)cc1Cl ZINC000575678966 430091611 /nfs/dbraw/zinc/09/16/11/430091611.db2.gz ZFIKQVMIDVKGRN-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN COc1cc(O)c(C(F)F)c(I)c1 ZINC000575669729 430091626 /nfs/dbraw/zinc/09/16/26/430091626.db2.gz LTJTYIQOTDIIJL-UHFFFAOYSA-N 0 0 300.042 2.943 10 0 DFAERN CCOC(=O)Cc1c(O)cc(OCC)cc1Br ZINC000575699361 430094531 /nfs/dbraw/zinc/09/45/31/430094531.db2.gz KKDVPUPOCPADBN-UHFFFAOYSA-N 0 0 303.152 2.659 10 0 DFAERN CCOC(=O)c1cc(OC)cc(I)c1C ZINC000575706422 430095374 /nfs/dbraw/zinc/09/53/74/430095374.db2.gz QUNMCEIBUHZIMY-UHFFFAOYSA-N 0 0 320.126 2.785 10 0 DFAERN COC(=O)Cc1cc(F)c(Br)cc1OC(F)F ZINC000575710550 430095417 /nfs/dbraw/zinc/09/54/17/430095417.db2.gz JAXIKJZZNKVXPS-UHFFFAOYSA-N 0 0 313.069 2.905 10 0 DFAERN CCOC(=O)c1cc(I)cc(N)c1CC ZINC000575724061 430096853 /nfs/dbraw/zinc/09/68/53/430096853.db2.gz RBRAZLVJDVDXGP-UHFFFAOYSA-N 0 0 319.142 2.613 10 0 DFAERN CCOC(=O)Cc1c(N)c(C(F)(F)F)ccc1OC(F)F ZINC000575724170 430097147 /nfs/dbraw/zinc/09/71/47/430097147.db2.gz XLFOXVCKVISOBD-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN Nc1c(Br)c(F)ccc1I ZINC000575721922 430097204 /nfs/dbraw/zinc/09/72/04/430097204.db2.gz AIXOEBRKBUFBBV-UHFFFAOYSA-N 0 0 315.911 2.775 10 0 DFAERN Nc1c(I)c(O)ccc1C(F)(F)F ZINC000575727485 430097561 /nfs/dbraw/zinc/09/75/61/430097561.db2.gz GNRJILFHAXRALV-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN COC(=O)c1c(N)ccc(OC(F)(F)F)c1OC(F)F ZINC000575728246 430098514 /nfs/dbraw/zinc/09/85/14/430098514.db2.gz FMAIOBOZRFVMBG-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN COC(=O)c1cc(OC(F)(F)F)c(N)c(OC(F)(F)F)c1 ZINC000575730723 430098722 /nfs/dbraw/zinc/09/87/22/430098722.db2.gz QPGWQCJLWYQVIR-UHFFFAOYSA-N 0 0 319.157 2.853 10 0 DFAERN O=C(c1ccc(N2CCOCC2)cc1)C(F)(F)Br ZINC000575358480 430078688 /nfs/dbraw/zinc/07/86/88/430078688.db2.gz AWBOQFVBHBKZMZ-UHFFFAOYSA-N 0 0 320.133 2.694 10 0 DFAERN CC[C@]1(O)CCC12CCN(C(=O)COc1ccccc1)CC2 ZINC000575316446 430078756 /nfs/dbraw/zinc/07/87/56/430078756.db2.gz XBQVZNVXNSTQLE-SFHVURJKSA-N 0 0 303.402 2.609 10 0 DFAERN COC(=O)Cc1cc(Br)c(N)cc1C(F)(F)F ZINC000575379972 430079959 /nfs/dbraw/zinc/07/99/59/430079959.db2.gz OPCBLYCPGFDMIU-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN CCOC(=O)c1ccc(Br)c(OC(F)(F)F)n1 ZINC000575373716 430080406 /nfs/dbraw/zinc/08/04/06/430080406.db2.gz LXRGVKMLTXPTNW-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN CCOC(=O)c1ccc(OC(F)(F)F)nc1Br ZINC000575373712 430080419 /nfs/dbraw/zinc/08/04/19/430080419.db2.gz KXIZAWNDAYVADG-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN Cc1c(S(N)(=O)=O)ccc(C(F)(F)F)c1C(F)(F)F ZINC000575380491 430080425 /nfs/dbraw/zinc/08/04/25/430080425.db2.gz NNXKELWOBVGPIU-UHFFFAOYSA-N 0 0 307.215 2.680 10 0 DFAERN COC(=O)Cc1cc(N)c(C(F)(F)F)cc1Br ZINC000575379894 430080566 /nfs/dbraw/zinc/08/05/66/430080566.db2.gz JCQUXJNJIHJBIX-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN O=Cc1nnc(-c2csc(I)c2)s1 ZINC000575570075 430084906 /nfs/dbraw/zinc/08/49/06/430084906.db2.gz JIRWTVNJAYQQAM-UHFFFAOYSA-N 0 0 322.152 2.684 10 0 DFAERN C[C@@H]1CN(C(=O)OC(C)(C)C)Cc2cnc(Br)n21 ZINC000575624512 430086060 /nfs/dbraw/zinc/08/60/60/430086060.db2.gz JQGCQQDLLCDFCU-MRVPVSSYSA-N 0 0 316.199 2.957 10 0 DFAERN N#Cc1ccc(C=O)c(I)c1C(F)F ZINC000575642648 430086880 /nfs/dbraw/zinc/08/68/80/430086880.db2.gz GEYUAKRYUDPSTM-UHFFFAOYSA-N 0 0 307.037 2.913 10 0 DFAERN COC(=O)Cc1c(N)ccc(C(F)(F)F)c1OC(F)(F)F ZINC000575637562 430086885 /nfs/dbraw/zinc/08/68/85/430086885.db2.gz FGFHRDCMJIPIIB-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN COc1cc(F)cc2cc(I)cnc21 ZINC000097758504 277380336 /nfs/dbraw/zinc/38/03/36/277380336.db2.gz YAEAXMPZAFUBBM-UHFFFAOYSA-N 0 0 303.074 2.987 10 0 DFAERN CC1(C)OCC(=O)N[C@]1(C)c1cc(Br)ccc1F ZINC000091690932 278410429 /nfs/dbraw/zinc/41/04/29/278410429.db2.gz IAURJAXKMDTPTH-CYBMUJFWSA-N 0 0 316.170 2.728 10 0 DFAERN CC(C)[C@@H]1N(C(=O)[C@@H]2CCC[C@@H](C(N)=O)C2)C[C@@]12CCCO2 ZINC000329481794 280054823 /nfs/dbraw/zinc/05/48/23/280054823.db2.gz VXUXYXBXAQSBAD-WVZRYYJFSA-N 0 0 308.422 2.744 10 0 DFAERN Cc1ccc2c(c1)N(CCC(=O)NC1CCCC1)C(=O)[C@H](C)O2 ZINC000000423211 281077684 /nfs/dbraw/zinc/07/76/84/281077684.db2.gz QUQKVFVGFQISBI-ZDUSSCGKSA-N 0 0 316.401 2.558 10 0 DFAERN COc1ncc(Cl)c2c(I)c[nH]c21 ZINC000584620240 337371991 /nfs/dbraw/zinc/37/19/91/337371991.db2.gz VKMCIOMPHPIWNQ-UHFFFAOYSA-N 0 0 308.506 2.830 10 0 DFAERN COc1ccc(OC)c([C@@H]2CNCCN2C(=O)OC(C)(C)C)c1 ZINC000095752244 295179941 /nfs/dbraw/zinc/17/99/41/295179941.db2.gz YSKMLUKECKZKLF-AWEZNQCLSA-N 0 0 322.405 2.585 10 0 DFAERN N[C@@H](c1c(F)cccc1I)C(F)(F)F ZINC000072196103 295295817 /nfs/dbraw/zinc/29/58/17/295295817.db2.gz AGCNABGWCSFLDU-ZETCQYMHSA-N 0 0 319.039 2.992 10 0 DFAERN N[C@@H](c1ccc(I)cc1F)C(F)(F)F ZINC000072196109 295296011 /nfs/dbraw/zinc/29/60/11/295296011.db2.gz CFNQBLFWHOGCCI-ZETCQYMHSA-N 0 0 319.039 2.992 10 0 DFAERN Cc1ccc(S(=O)(=O)N2CCC(C)CC2)c2c1NCCC2 ZINC000038005382 301662602 /nfs/dbraw/zinc/66/26/02/301662602.db2.gz UDTWYEHSKHOYFO-UHFFFAOYSA-N 0 0 308.447 2.774 10 0 DFAERN CCc1ncc(CNc2ccc(-n3cnnn3)c(C)c2)s1 ZINC000037924483 337368998 /nfs/dbraw/zinc/36/89/98/337368998.db2.gz KJZHTMJHQKRLHS-UHFFFAOYSA-N 0 0 300.391 2.602 10 0 DFAERN COC(=O)C(=C(C)O)c1ccc(Cl)cc1Br ZINC000584606867 337371854 /nfs/dbraw/zinc/37/18/54/337371854.db2.gz HKQVWRWZGWEKHI-JTQLQIEISA-N 0 0 305.555 2.948 10 0 DFAERN CNC(=O)c1ccc2cncc(-c3ccc4cnn(C)c4c3)c2n1 ZINC000584615955 337372852 /nfs/dbraw/zinc/37/28/52/337372852.db2.gz FXSAYAHGTCKXRP-UHFFFAOYSA-N 0 0 317.352 2.543 10 0 DFAERN CC(=O)Nc1ccc2[nH]nc(Cc3ccc4c(cnn4C)c3)c2c1 ZINC000584591185 337373417 /nfs/dbraw/zinc/37/34/17/337373417.db2.gz OMZUGUDNDBSBTC-UHFFFAOYSA-N 0 0 319.368 2.999 10 0 DFAERN COc1nccc(Sc2ncc(Cl)nc2N)c1Cl ZINC000584628292 337376380 /nfs/dbraw/zinc/37/63/80/337376380.db2.gz IYKGYUOTPBFVEA-UHFFFAOYSA-N 0 0 303.174 2.920 10 0 DFAERN C/C=C/CNC(=O)c1cc(Br)c(CCC)[nH]c1=O ZINC000584632863 337377374 /nfs/dbraw/zinc/37/73/74/337377374.db2.gz LQXOGAWFAXSLHE-HWKANZROSA-N 0 0 313.195 2.808 10 0 DFAERN CCNC(=O)c1nn2cccnc2c1-c1ccc(Cl)c(F)c1 ZINC000584648671 337380337 /nfs/dbraw/zinc/38/03/37/337380337.db2.gz KLULIWPMGHPOJJ-UHFFFAOYSA-N 0 0 318.739 2.939 10 0 DFAERN COC(=O)c1nc(-c2ccc(C(F)(F)F)c(F)c2)cnc1N ZINC000584653147 337381100 /nfs/dbraw/zinc/38/11/00/337381100.db2.gz FNKNXFSBLDTLKS-UHFFFAOYSA-N 0 0 315.226 2.670 10 0 DFAERN COc1ccc(C[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2O)cc1 ZINC000229631459 340528108 /nfs/dbraw/zinc/52/81/08/340528108.db2.gz WMLRVFWCEIPDCZ-HOCLYGCPSA-N 0 0 321.417 2.856 10 0 DFAERN Cc1nnc([C@@H]2CCCCN2C(=O)Cc2ccsc2C)[nH]1 ZINC000328748648 534553285 /nfs/dbraw/zinc/55/32/85/534553285.db2.gz QOGOJOBHNOZNMP-ZDUSSCGKSA-N 0 0 304.419 2.779 10 0 DFAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CCCC[C@H]1c1ncc[nH]1 ZINC000328666681 534685709 /nfs/dbraw/zinc/68/57/09/534685709.db2.gz KMNBWZUBWDPUPO-STQMWFEESA-N 0 0 304.394 2.753 10 0 DFAERN O=C(C[C@@H]1CCCCNC1=O)N1CCC([C@@H]2CCCO2)CC1 ZINC000329268745 534687237 /nfs/dbraw/zinc/68/72/37/534687237.db2.gz DUUKDIGFGHOSFS-GJZGRUSLSA-N 0 0 308.422 2.551 10 0 DFAERN Cc1nc(-c2cccc(C(=O)NC[C@]3(C)CCCS3)c2)n[nH]1 ZINC000154303438 526581759 /nfs/dbraw/zinc/58/17/59/526581759.db2.gz SRECSVQSQRDTLD-INIZCTEOSA-N 0 0 316.430 2.796 10 0 DFAERN CCCNC(=O)c1ccc(CN2C(=O)COc3ccccc32)cc1 ZINC000004875721 535124183 /nfs/dbraw/zinc/12/41/83/535124183.db2.gz ORBSFJGUKKTNGH-UHFFFAOYSA-N 0 0 324.380 2.752 10 0 DFAERN CC(C)[C@H]([NH2+][C@@H]1CCN(Cc2ccccc2)[C@H](C)C1)C(=O)[O-] ZINC000379616651 598196777 /nfs/dbraw/zinc/19/67/77/598196777.db2.gz MCDQHNZPQYOOJX-OIISXLGYSA-N 0 0 304.434 2.738 10 0 DFAERN CCC[C@@](C)([NH2+]CC(=O)Nc1ccc(C)cc1Cl)C(=O)[O-] ZINC000036808862 600151440 /nfs/dbraw/zinc/15/14/40/600151440.db2.gz DGJTYENRWMJHCJ-OAHLLOKOSA-N 0 0 312.797 2.820 10 0 DFAERN CCC[C@](C)([NH2+]CC(=O)Nc1ccc(F)cc1Cl)C(=O)[O-] ZINC000036808472 600320884 /nfs/dbraw/zinc/32/08/84/600320884.db2.gz LOKYOGDQYIUMLN-AWEZNQCLSA-N 0 0 316.760 2.651 10 0 DFAERN O=C([O-])[C@@H]([NH2+]C[C@@H]1CCCO1)c1ccc(Cl)cc1Cl ZINC000037956825 600730945 /nfs/dbraw/zinc/73/09/45/600730945.db2.gz FWUCLWICWKUWEY-CABZTGNLSA-N 0 0 304.173 2.888 10 0 DFAERN C[N@@H+]1CCN(C(=O)c2ccc(C(=O)[O-])s2)C2(CCCCC2)C1 ZINC000823783887 600833017 /nfs/dbraw/zinc/83/30/17/600833017.db2.gz NYTFQBUOEHESSN-UHFFFAOYSA-N 0 0 322.430 2.537 10 0 DFAERN CC(=O)Nc1ccc(C[N@H+](CC(=O)[O-])Cc2ccccc2)cc1 ZINC000692427188 604558948 /nfs/dbraw/zinc/55/89/48/604558948.db2.gz SBQXBAYQHYMDQN-UHFFFAOYSA-N 0 0 312.369 2.732 10 0 DFAERN CN(C)c1ccc(I)cc1OC1CC1 ZINC000095723816 185383380 /nfs/dbraw/zinc/38/33/80/185383380.db2.gz ZYWZHVCOFFXION-UHFFFAOYSA-N 0 0 303.143 2.898 10 0 DFAERN CSc1ccc(OC2CC2)c(I)n1 ZINC000095732917 185383711 /nfs/dbraw/zinc/38/37/11/185383711.db2.gz VJXCCJPRRIGBKG-UHFFFAOYSA-N 0 0 307.156 2.949 10 0 DFAERN Cc1c(C(F)(F)F)cc(C(F)(F)F)cc1S(N)(=O)=O ZINC000219048720 398346529 /nfs/dbraw/zinc/34/65/29/398346529.db2.gz OGDNKXYBQFKOBD-UHFFFAOYSA-N 0 0 307.215 2.680 10 0 DFAERN Cc1cc([C@H]2CCCN2C(=O)C[C@@H]2CCCCC(=O)N2)on1 ZINC000328650078 231287774 /nfs/dbraw/zinc/28/77/74/231287774.db2.gz IWNFDDUOIOGLAJ-QWHCGFSZSA-N 0 0 305.378 2.936 10 0 DFAERN CCc1ccc(C(F)(F)F)c(C(F)(F)F)c1S(N)(=O)=O ZINC000514280486 398356701 /nfs/dbraw/zinc/35/67/01/398356701.db2.gz OPRYLJKXSFNCTG-UHFFFAOYSA-N 0 0 321.242 2.934 10 0 DFAERN Cc1nn2c(nc(C)cc2Cl)c1I ZINC000229932920 398355855 /nfs/dbraw/zinc/35/58/55/398355855.db2.gz WRPFLOPURFJHDG-UHFFFAOYSA-N 0 0 307.522 2.604 10 0 DFAERN Cc1cc([C@@H]2CCCN(C(=O)C[C@H]3CCCCC(=O)N3)C2)[nH]n1 ZINC000328780172 231341089 /nfs/dbraw/zinc/34/10/89/231341089.db2.gz JCJMVIACYFJIBY-ZIAGYGMSSA-N 0 0 318.421 2.713 10 0 DFAERN Clc1ncnc(N2CCCSCC2)c1Br ZINC000236067902 398361819 /nfs/dbraw/zinc/36/18/19/398361819.db2.gz BLXBNMOFUIGMJW-UHFFFAOYSA-N 0 0 308.632 2.836 10 0 DFAERN S=c1[nH]cc(-c2ccc(I)cc2)[nH]1 ZINC000236603654 398362766 /nfs/dbraw/zinc/36/27/66/398362766.db2.gz MDUBEAJBNRUHNW-UHFFFAOYSA-N 0 0 302.140 2.970 10 0 DFAERN Cc1cnn([C@@H]2CCCN(C(=O)C[C@H]3CCCCNC3=O)C2)c1 ZINC000328793563 231345631 /nfs/dbraw/zinc/34/56/31/231345631.db2.gz RZTKRKGJUKLWMK-HUUCEWRRSA-N 0 0 318.421 2.502 10 0 DFAERN Cc1cnn([C@H]2CCCN(C(=O)C[C@@H]3CCCCNC3=O)C2)c1 ZINC000328793536 231345752 /nfs/dbraw/zinc/34/57/52/231345752.db2.gz RZTKRKGJUKLWMK-GJZGRUSLSA-N 0 0 318.421 2.502 10 0 DFAERN O=C(C[C@H]1CCCCNC1=O)N1CCO[C@H](c2ccccc2)C1 ZINC000328798129 231349217 /nfs/dbraw/zinc/34/92/17/231349217.db2.gz WKNLXZQGAFLFJN-CVEARBPZSA-N 0 0 316.401 2.733 10 0 DFAERN C[C@H](C[C@H]1CCCO1)NC(=O)c1nc(C2CC2)n2ccccc12 ZINC000329201280 231468673 /nfs/dbraw/zinc/46/86/73/231468673.db2.gz XOLDYAOGONRGKM-TZMCWYRMSA-N 0 0 313.401 2.899 10 0 DFAERN COc1c(I)ccnc1OC(F)(F)F ZINC000238418222 398377643 /nfs/dbraw/zinc/37/76/43/398377643.db2.gz WYNIMRQBJUFRKF-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN Cc1cc(C(=O)N(C)[C@H](C)c2cnn(C)c2)nn1[C@@H](C)C1CC1 ZINC000329361313 231509810 /nfs/dbraw/zinc/50/98/10/231509810.db2.gz ILWTYFSGSRRNPQ-OLZOCXBDSA-N 0 0 315.421 2.729 10 0 DFAERN Fc1cncc(I)c1OC(F)(F)F ZINC000238585723 398378530 /nfs/dbraw/zinc/37/85/30/398378530.db2.gz OTXSEDUYLKAQSK-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN COc1cccc2ccc(C(=O)NCCc3ccccn3)nc21 ZINC000090554968 185303149 /nfs/dbraw/zinc/30/31/49/185303149.db2.gz LIGUDTYYLSSZRI-UHFFFAOYSA-N 0 0 307.353 2.611 10 0 DFAERN Ic1nnnn1C1CCCCCCC1 ZINC000090561027 185303644 /nfs/dbraw/zinc/30/36/44/185303644.db2.gz YJDMBHOUGSNKIY-UHFFFAOYSA-N 0 0 306.151 2.563 10 0 DFAERN Oc1ccc(C2=C(c3ccc(O)cc3)[C@H]3N=CC=CN3N2)cc1 ZINC000090713186 185311135 /nfs/dbraw/zinc/31/11/35/185311135.db2.gz YLIZNACRQRRFNU-SFHVURJKSA-N 0 0 305.337 2.711 10 0 DFAERN O=C(c1c(F)nccc1I)C1CC=CC1 ZINC000090623659 185307255 /nfs/dbraw/zinc/30/72/55/185307255.db2.gz UHMJEIHTDZFGMR-UHFFFAOYSA-N 0 0 317.101 2.974 10 0 DFAERN COC(=O)c1cc(NCc2cc(OC)ccc2OC)ccc1O ZINC000013732205 398388240 /nfs/dbraw/zinc/38/82/40/398388240.db2.gz SDVVEJQOJJTQBH-UHFFFAOYSA-N 0 0 317.341 2.808 10 0 DFAERN COc1cc(C(=O)c2cc3cccnc3[nH]2)cc(OC)c1OC ZINC000013471060 398388522 /nfs/dbraw/zinc/38/85/22/398388522.db2.gz TWTRKHHTIIGQGT-UHFFFAOYSA-N 0 0 312.325 2.820 10 0 DFAERN CCc1nc(C(=O)N2CCN[C@H](c3cccc(Cl)c3)C2)co1 ZINC000328675551 529708472 /nfs/dbraw/zinc/70/84/72/529708472.db2.gz KSJICDOSMVIRAO-ZDUSSCGKSA-N 0 0 319.792 2.677 10 0 DFAERN CCOC(=O)c1c(N)scc1-c1ccc2c(c1)OCCO2 ZINC000020006918 190645100 /nfs/dbraw/zinc/64/51/00/190645100.db2.gz PJGOEFLAYSYTLH-UHFFFAOYSA-N 0 0 305.355 2.945 10 0 DFAERN CC1(C)N=C(C(=O)c2ccccc2)N(O)[C@]1(N)c1ccccc1 ZINC000022874058 398421298 /nfs/dbraw/zinc/42/12/98/398421298.db2.gz QDJXZKGAKAJZLE-GOSISDBHSA-N 0 0 309.369 2.563 10 0 DFAERN Fc1cccc(N[C@H]2CCOC2)c1I ZINC000300974676 398493513 /nfs/dbraw/zinc/49/35/13/398493513.db2.gz QKKITCRGKRBNML-ZETCQYMHSA-N 0 0 307.106 2.631 10 0 DFAERN Cc1ccc(NC[C@@H](C)CO)cc1I ZINC000300913458 398493792 /nfs/dbraw/zinc/49/37/92/398493792.db2.gz FQRHYTHKCOOAOW-MRVPVSSYSA-N 0 0 305.159 2.640 10 0 DFAERN O=C(N=c1sccn1Cc1ccccc1F)c1ccccn1 ZINC000299735342 398492730 /nfs/dbraw/zinc/49/27/30/398492730.db2.gz OOTANVDISXKDDT-UHFFFAOYSA-N 0 0 313.357 2.873 10 0 DFAERN Cc1nc(CCNC(=O)c2cccc3c2CCCN3)cs1 ZINC000230948430 201883940 /nfs/dbraw/zinc/88/39/40/201883940.db2.gz RKAVLIRWRPZNIU-UHFFFAOYSA-N 0 0 301.415 2.782 10 0 DFAERN O=C1CC(=O)CC(c2cccc(I)c2)C1 ZINC000306181307 398507588 /nfs/dbraw/zinc/50/75/88/398507588.db2.gz UFVWRQUFGCAEKS-UHFFFAOYSA-N 0 0 314.122 2.697 10 0 DFAERN OCc1c(F)cc(Br)c(Br)c1F ZINC000306592528 398508547 /nfs/dbraw/zinc/50/85/47/398508547.db2.gz ZOXYCDIXDIOVMF-UHFFFAOYSA-N 0 0 301.912 2.982 10 0 DFAERN C[C@@H](c1nnc(I)s1)C(C)(F)F ZINC000307006288 398510270 /nfs/dbraw/zinc/51/02/70/398510270.db2.gz FLGYQOXKZJIKSR-VKHMYHEASA-N 0 0 304.103 2.901 10 0 DFAERN FC1(F)CCC[C@@H]1c1nnc(I)o1 ZINC000307427542 398511537 /nfs/dbraw/zinc/51/15/37/398511537.db2.gz YYSLIRIXHHSQOA-SCSAIBSYSA-N 0 0 300.046 2.577 10 0 DFAERN O=c1c(Br)cccn1Cc1csc(Cl)n1 ZINC000307459976 398511648 /nfs/dbraw/zinc/51/16/48/398511648.db2.gz IFQAWAOWEXKBJV-UHFFFAOYSA-N 0 0 305.584 2.769 10 0 DFAERN OC[C@H]1CC[C@H](c2ccc(I)cc2)O1 ZINC000307448106 398511651 /nfs/dbraw/zinc/51/16/51/398511651.db2.gz YIFPQEPXLJCJPC-GHMZBOCLSA-N 0 0 304.127 2.504 10 0 DFAERN CCc1nnc(-c2sccc2I)[nH]1 ZINC000307463117 398511684 /nfs/dbraw/zinc/51/16/84/398511684.db2.gz GODQJQPAUSUZSH-UHFFFAOYSA-N 0 0 305.144 2.700 10 0 DFAERN Brc1cncc(Br)c1N[C@@H]1CCOC1 ZINC000307576476 398511998 /nfs/dbraw/zinc/51/19/98/398511998.db2.gz KIGZIZMJOVBRHK-ZCFIWIBFSA-N 0 0 322.000 2.807 10 0 DFAERN COC(=O)c1cc(Br)c(OC(F)(F)F)cn1 ZINC000309498767 398513762 /nfs/dbraw/zinc/51/37/62/398513762.db2.gz FZMYYCFKFGDZQY-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN C[C@@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)N1CCCc2c(N)cccc21 ZINC000261734874 295754418 /nfs/dbraw/zinc/75/44/18/295754418.db2.gz HSIXLWSRRISXOX-KFWWJZLASA-N 0 0 315.461 2.914 10 0 DFAERN Nc1ccc(F)c(NS(=O)(=O)c2cccc(Cl)c2)c1 ZINC000034955802 398549669 /nfs/dbraw/zinc/54/96/69/398549669.db2.gz HFXMBHZEEOUJAT-UHFFFAOYSA-N 0 0 300.742 2.862 10 0 DFAERN N[C@H](Cc1ccccc1)c1nc(-c2ccc3c(c2)OCO3)no1 ZINC000035517127 398551304 /nfs/dbraw/zinc/55/13/04/398551304.db2.gz XYWFRRVCYHZYOT-CYBMUJFWSA-N 0 0 309.325 2.708 10 0 DFAERN COC(=O)c1ccc2c(c1)NC(=O)/C2=C\c1ccccc1[N+](=O)[O-] ZINC000035839445 398551959 /nfs/dbraw/zinc/55/19/59/398551959.db2.gz MITUZIIHZZNIMO-JYRVWZFOSA-N 0 0 324.292 2.874 10 0 DFAERN CCc1nn(CCOc2ccc(C=O)cc2)c(=O)c2ccccc21 ZINC000036462727 398553092 /nfs/dbraw/zinc/55/30/92/398553092.db2.gz LVWAETXAZZOIEA-UHFFFAOYSA-N 0 0 322.364 2.850 10 0 DFAERN CS(=O)(=O)c1ccc(-c2c(=O)c2-c2ccc(F)cc2)cc1 ZINC000036471545 398553097 /nfs/dbraw/zinc/55/30/97/398553097.db2.gz ZKDYQVQJGDTCKM-UHFFFAOYSA-N 0 0 302.326 2.799 10 0 DFAERN NC(=S)Nc1c(Br)cccc1Br ZINC000039222351 398557996 /nfs/dbraw/zinc/55/79/96/398557996.db2.gz ICCSKCWFEUPSHT-UHFFFAOYSA-N 0 0 310.014 2.867 10 0 DFAERN CCOC(=O)C(CCCOCc1ccccc1)C(=O)OCC ZINC000039130296 398558173 /nfs/dbraw/zinc/55/81/73/398558173.db2.gz VGKJGGVRFRUIDK-UHFFFAOYSA-N 0 0 308.374 2.726 10 0 DFAERN Cc1cc(Br)c2ncc3c(c2c1)OCCOC3=O ZINC000072237377 191080345 /nfs/dbraw/zinc/08/03/45/191080345.db2.gz QIITYDIYZFLUPI-UHFFFAOYSA-N 0 0 308.131 2.855 10 0 DFAERN CCC(CC)C(=O)NCC1CCN(C(=O)NC(C)(C)C)CC1 ZINC000043978042 398634200 /nfs/dbraw/zinc/63/42/00/398634200.db2.gz FDXDJMZUUCKMHM-UHFFFAOYSA-N 0 0 311.470 2.759 10 0 DFAERN CC[C@H](C)N(C(=O)c1nc(-c2cnccn2)no1)[C@@H](C)CC ZINC000044122233 398636945 /nfs/dbraw/zinc/63/69/45/398636945.db2.gz JVGIQWXOOJMDGR-QWRGUYRKSA-N 0 0 303.366 2.566 10 0 DFAERN Cc1ccc(Cl)cc1NC(=O)c1nc(-c2cnccn2)no1 ZINC000044122085 398637087 /nfs/dbraw/zinc/63/70/87/398637087.db2.gz PBLLTJMNXHQUDY-UHFFFAOYSA-N 0 0 315.720 2.741 10 0 DFAERN Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)NCC(C)C)n2)cc1 ZINC000044390976 398642435 /nfs/dbraw/zinc/64/24/35/398642435.db2.gz XYYXUMZZWUCFNL-AWEZNQCLSA-N 0 0 313.401 2.552 10 0 DFAERN CCCCNC(=O)[C@@H](C)n1nc(-c2ccc(C)cc2)ccc1=O ZINC000044390982 398642823 /nfs/dbraw/zinc/64/28/23/398642823.db2.gz XIJCYWNSIPSLBC-CQSZACIVSA-N 0 0 313.401 2.696 10 0 DFAERN Cc1noc(CNC(=O)Cc2ccc(SC(C)C)cc2)n1 ZINC000044454045 398644160 /nfs/dbraw/zinc/64/41/60/398644160.db2.gz BVHUCMSYZWVCMY-UHFFFAOYSA-N 0 0 305.403 2.737 10 0 DFAERN CC(C)(C)CC(=O)N[C@@H]1CCCC[C@H]1N1C(=O)CSC1=O ZINC000044449421 398644424 /nfs/dbraw/zinc/64/44/24/398644424.db2.gz GRAFPRCUYTYWAG-GHMZBOCLSA-N 0 0 312.435 2.545 10 0 DFAERN CC(C)(C)OC(=O)N(CCO)C[C@@H]1CCc2ccccc2N1 ZINC000044857490 398656333 /nfs/dbraw/zinc/65/63/33/398656333.db2.gz KCZSIJXEBCOSBT-AWEZNQCLSA-N 0 0 306.406 2.643 10 0 DFAERN COC(=O)C=CNc1cccc(I)c1C ZINC000379807693 398658672 /nfs/dbraw/zinc/65/86/72/398658672.db2.gz XGDFSFYPLLBBCT-SREVYHEPSA-N 0 0 317.126 2.698 10 0 DFAERN CCCn1cnnc1[C@@H]1CCCCN1Cc1cnn(CC)c1 ZINC000097941419 398669888 /nfs/dbraw/zinc/66/98/88/398669888.db2.gz ODOIJJJGQYNERV-HNNXBMFYSA-N 0 0 302.426 2.632 10 0 DFAERN CCCS(=O)(=O)c1c(C)c(C)n(Cc2ccccc2)c1N ZINC000000120832 180699306 /nfs/dbraw/zinc/69/93/06/180699306.db2.gz BBWNOTSOEGLEHY-UHFFFAOYSA-N 0 0 306.431 2.919 10 0 DFAERN Cc1cccc(N2CN(C3CC3)Cn3c(=O)c(C)c(C)nc32)c1 ZINC000072442641 191167895 /nfs/dbraw/zinc/16/78/95/191167895.db2.gz GUVZKSOTBMPGFK-UHFFFAOYSA-N 0 0 310.401 2.700 10 0 DFAERN Cc1cc(N)c(Br)cc1I ZINC000098180669 398671761 /nfs/dbraw/zinc/67/17/61/398671761.db2.gz NLFCVECFBCUAFD-UHFFFAOYSA-N 0 0 311.948 2.944 10 0 DFAERN COc1ccc(-c2ccnc3nc(-c4cccnc4)nn32)cc1 ZINC000072451346 191169595 /nfs/dbraw/zinc/16/95/95/191169595.db2.gz HQLRGNLTDFYJLQ-UHFFFAOYSA-N 0 0 303.325 2.862 10 0 DFAERN O=C(NCc1ccccn1)c1ccc(-c2ccc(F)cc2)[nH]c1=O ZINC000072450987 191170007 /nfs/dbraw/zinc/17/00/07/191170007.db2.gz ADCGCHXXKVWCSN-UHFFFAOYSA-N 0 0 323.327 2.506 10 0 DFAERN CSc1nc2nc(C)c3c(ccn(C4CCCC4)c3=O)n2n1 ZINC000072449536 191170021 /nfs/dbraw/zinc/17/00/21/191170021.db2.gz UCRANKCKCOVCQA-UHFFFAOYSA-N 0 0 315.402 2.585 10 0 DFAERN Cc1cc2nnc(-c3nc(-c4ccccc4)cs3)c(N)n2n1 ZINC000072461581 191172526 /nfs/dbraw/zinc/17/25/26/191172526.db2.gz HFBMJDZJGVWBOV-UHFFFAOYSA-N 0 0 308.370 2.805 10 0 DFAERN Cc1nc2nc(C)c(C(=O)Nc3cc(Cl)ccc3C)cn2n1 ZINC000072466337 191174448 /nfs/dbraw/zinc/17/44/48/191174448.db2.gz MRWZBIKSWINWKK-UHFFFAOYSA-N 0 0 315.764 2.955 10 0 DFAERN CCOC(=O)c1cc(C)cc(I)c1C#N ZINC000396167031 398679916 /nfs/dbraw/zinc/67/99/16/398679916.db2.gz VLRIPEAAFIZNKT-UHFFFAOYSA-N 0 0 315.110 2.648 10 0 DFAERN CCc1cc(I)c(C(=O)OC)cc1C#N ZINC000396167017 398680034 /nfs/dbraw/zinc/68/00/34/398680034.db2.gz XFUHJSYKGKXKOJ-UHFFFAOYSA-N 0 0 315.110 2.512 10 0 DFAERN CC(=O)Nc1ccc(NC(=O)c2ccccc2NC(C)=O)cc1 ZINC000003190803 180990176 /nfs/dbraw/zinc/99/01/76/180990176.db2.gz BCQQQBSBWPEHAO-UHFFFAOYSA-N 0 0 311.341 2.856 10 0 DFAERN OCCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12 ZINC000003608220 181040316 /nfs/dbraw/zinc/04/03/16/181040316.db2.gz IOLVNDULVQTBBV-UHFFFAOYSA-N 0 0 323.274 2.810 10 0 DFAERN Cc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 ZINC000003907525 181055762 /nfs/dbraw/zinc/05/57/62/181055762.db2.gz FVLSXGNSQKPXJN-UHFFFAOYSA-N 0 0 316.382 2.681 10 0 DFAERN Cn1cnc(-c2ccccc2)c1-c1nc2c(ncnc2N)s1 ZINC000003819905 181047334 /nfs/dbraw/zinc/04/73/34/181047334.db2.gz LRVWWMYFXPCSOS-UHFFFAOYSA-N 0 0 308.370 2.736 10 0 DFAERN O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc(-c2csnn2)cc1 ZINC000004389495 181106145 /nfs/dbraw/zinc/10/61/45/181106145.db2.gz MBZOSRVLGGPQGI-HGSJOUDDSA-N 0 0 323.377 2.517 10 0 DFAERN O=C(CN1C[C@H](c2ccccc2)CC1=O)Nc1cccc(F)c1 ZINC000004924062 181173621 /nfs/dbraw/zinc/17/36/21/181173621.db2.gz NNTZETQYCAZKJF-CQSZACIVSA-N 0 0 312.344 2.780 10 0 DFAERN C[C@@H](c1ccccc1)n1c(=O)[nH]c2ccc(Cl)cc2c1=O ZINC000073658213 191338525 /nfs/dbraw/zinc/33/85/25/191338525.db2.gz KFPICRLXQQNHGC-JTQLQIEISA-N 0 0 300.745 2.953 10 0 DFAERN O=c1[nH]nc2cc(-c3ccncc3)nc(-c3ccc(Cl)cc3)n21 ZINC000073694895 191341832 /nfs/dbraw/zinc/34/18/32/191341832.db2.gz TYJXROSPDPJDTL-UHFFFAOYSA-N 0 0 323.743 2.800 10 0 DFAERN Oc1ccccc1-c1cnc2ccc(NC3CCOCC3)nn21 ZINC000115122776 398750058 /nfs/dbraw/zinc/75/00/58/398750058.db2.gz OGCPTBHWWATXSG-UHFFFAOYSA-N 0 0 310.357 2.693 10 0 DFAERN CCOC(=O)c1cc2cnn([C@@H]3CCCCO3)c2c(OC)c1 ZINC000115331824 398752328 /nfs/dbraw/zinc/75/23/28/398752328.db2.gz KZDVIRXJSBNRTK-AWEZNQCLSA-N 0 0 304.346 2.921 10 0 DFAERN COC(=O)c1cccc(OCc2ccccc2)c1C(=O)OC ZINC000115228509 398751341 /nfs/dbraw/zinc/75/13/41/398751341.db2.gz SZRUPVPCSHJMJG-UHFFFAOYSA-N 0 0 300.310 2.839 10 0 DFAERN CC[C@H](CO)Nc1nc(C(F)(F)F)nc2cc(OC)ccc21 ZINC000005610468 181263438 /nfs/dbraw/zinc/26/34/38/181263438.db2.gz OHBIUNDKYOINSZ-MRVPVSSYSA-N 0 0 315.295 2.840 10 0 DFAERN O=C(c1cccc(-c2ccnc3[nH]ccc32)c1)N1CCOCC1 ZINC000116924652 398763889 /nfs/dbraw/zinc/76/38/89/398763889.db2.gz FCZAIJMGROGYMW-UHFFFAOYSA-N 0 0 307.353 2.702 10 0 DFAERN Cc1ccc(S(N)(=O)=O)cc1NC(=O)c1cccc(Cl)c1 ZINC000005618222 181264438 /nfs/dbraw/zinc/26/44/38/181264438.db2.gz IXJQAEQNLDRRLY-UHFFFAOYSA-N 0 0 324.789 2.548 10 0 DFAERN Nc1nc(Br)ccc1OCCCBr ZINC000117182824 398764645 /nfs/dbraw/zinc/76/46/45/398764645.db2.gz OIDKBUZBTRUYPP-UHFFFAOYSA-N 0 0 309.989 2.590 10 0 DFAERN Cc1cccn2c(=O)c(CO)c(Nc3cccc(Cl)c3)nc12 ZINC000118336755 398770320 /nfs/dbraw/zinc/77/03/20/398770320.db2.gz WUCNWGZCIVALNE-UHFFFAOYSA-N 0 0 315.760 2.892 10 0 DFAERN COc1ccc(-c2cc3ccc(C#CCO)cc3oc2=O)cc1 ZINC000118589526 398770957 /nfs/dbraw/zinc/77/09/57/398770957.db2.gz XZFAOCUIIROFNT-UHFFFAOYSA-N 0 0 306.317 2.812 10 0 DFAERN COc1cccc(OCC(=O)N2CCCc3c(N)cccc32)c1 ZINC000237255169 202206909 /nfs/dbraw/zinc/20/69/09/202206909.db2.gz JIPNUAGVXJKFRQ-UHFFFAOYSA-N 0 0 312.369 2.636 10 0 DFAERN C[C@H](NS(=O)(=O)C1CCOCC1)c1ccc(F)cc1Cl ZINC000128735314 398830637 /nfs/dbraw/zinc/83/06/37/398830637.db2.gz YSNWFYOAJGERBB-VIFPVBQESA-N 0 0 321.801 2.639 10 0 DFAERN CCOC(=O)C(CC#N)(C(=O)OCC)c1ccc(Cl)cc1 ZINC000135852134 398872766 /nfs/dbraw/zinc/87/27/66/398872766.db2.gz SVTGFAFFZIMYQQ-UHFFFAOYSA-N 0 0 309.749 2.618 10 0 DFAERN CCOC(=O)C(=CN=c1ccc2ccccc2[nH]1)C(=O)OCC ZINC000139192725 398881588 /nfs/dbraw/zinc/88/15/88/398881588.db2.gz IBXDQICFVWWVIM-UHFFFAOYSA-N 0 0 314.341 2.657 10 0 DFAERN Cc1ccc([N+](=O)[O-])cc1Nc1nc(-c2cccnc2)cc(=O)[nH]1 ZINC000138532420 398878736 /nfs/dbraw/zinc/87/87/36/398878736.db2.gz SSWKNADLBNTMGX-UHFFFAOYSA-N 0 0 323.312 2.792 10 0 DFAERN O=C1c2ccccc2C(=O)N1c1ccnc(Br)c1 ZINC000140281694 398889792 /nfs/dbraw/zinc/88/97/92/398889792.db2.gz RGBHSZLZHULKEG-UHFFFAOYSA-N 0 0 303.115 2.645 10 0 DFAERN COc1cc2ccnc(I)c2cc1OC ZINC000141600429 398895751 /nfs/dbraw/zinc/89/57/51/398895751.db2.gz HKGJGWJHAIUBKD-UHFFFAOYSA-N 0 0 315.110 2.857 10 0 DFAERN COc1cc(OC)cc([C@H](O)c2ccc3c(c2)nc(C)n3C)c1 ZINC000141705027 398896153 /nfs/dbraw/zinc/89/61/53/398896153.db2.gz ZZIYHPBMDNWTNO-GOSISDBHSA-N 0 0 312.369 2.981 10 0 DFAERN Cc1nn(C(C)(C)C)c2nc(-c3cnn(C)c3C)cc(CO)c12 ZINC000142104286 398897048 /nfs/dbraw/zinc/89/70/48/398897048.db2.gz AGIHRELQXJQZSQ-UHFFFAOYSA-N 0 0 313.405 2.696 10 0 DFAERN CC(C)(C)OC(=O)Cn1ccc(OCc2ccccc2)cc1=O ZINC000142507817 398898991 /nfs/dbraw/zinc/89/89/91/398898991.db2.gz OAEPCRXUKKQIQN-UHFFFAOYSA-N 0 0 315.369 2.769 10 0 DFAERN CON(C)C(=O)c1[nH]c(Cl)c(Cl)c1Br ZINC000142342915 398899050 /nfs/dbraw/zinc/89/90/50/398899050.db2.gz DSMYSMOXVATDCG-UHFFFAOYSA-N 0 0 301.955 2.717 10 0 DFAERN COc1ccc(Cn2cc(-c3nc(N)sc3C)cn2)cc1 ZINC000142943808 398900172 /nfs/dbraw/zinc/90/01/72/398900172.db2.gz RPQXQQKSNPVMJZ-UHFFFAOYSA-N 0 0 300.387 2.954 10 0 DFAERN CCOC(=O)c1cc(Br)c(C=O)c(Cl)c1N ZINC000143526512 398902246 /nfs/dbraw/zinc/90/22/46/398902246.db2.gz SCRGPFZHSRMBQK-UHFFFAOYSA-N 0 0 306.543 2.674 10 0 DFAERN CCC(N=Nc1ccc(C#N)cc1Br)C(=O)OC ZINC000143608742 398902674 /nfs/dbraw/zinc/90/26/74/398902674.db2.gz YPIGFBHJKKFKHR-GDNBJRDFSA-N 0 0 310.151 2.672 10 0 DFAERN O=C(CN1CC[C@@H](O)C1)Nc1ccc(C2CCCCC2)cc1 ZINC000145651999 398908405 /nfs/dbraw/zinc/90/84/05/398908405.db2.gz YVPWMAQIJQRJKB-QGZVFWFLSA-N 0 0 302.418 2.739 10 0 DFAERN CCOC(=O)[C@H](OC(C)=O)c1ccc(Br)cc1 ZINC000147186152 398911863 /nfs/dbraw/zinc/91/18/63/398911863.db2.gz RRULEPUEAXDXQJ-LLVKDONJSA-N 0 0 301.136 2.616 10 0 DFAERN COc1noc(CN(C)C(=O)OC(C)(C)C)c1Br ZINC000147883599 398914125 /nfs/dbraw/zinc/91/41/25/398914125.db2.gz QHSNAAGPTOWHLF-UHFFFAOYSA-N 0 0 321.171 2.813 10 0 DFAERN O=C1OC(Cl)(Cl)C(Br)=C1Br ZINC000149182267 398917351 /nfs/dbraw/zinc/91/73/51/398917351.db2.gz HZFMIMOPAKLDLR-UHFFFAOYSA-N 0 0 310.756 2.676 10 0 DFAERN C[C@H]1OCCC[C@H]1C(=O)Nc1ccc2nnc(C3CCC3)n2c1 ZINC000190517092 200550055 /nfs/dbraw/zinc/55/00/55/200550055.db2.gz GRHSTMBEASYEPX-BXUZGUMPSA-N 0 0 314.389 2.750 10 0 DFAERN CCn1ncc2c1ncc(Br)c2Br ZINC000157498516 398954296 /nfs/dbraw/zinc/95/42/96/398954296.db2.gz IJWPGYISMOCHSQ-UHFFFAOYSA-N 0 0 304.973 2.976 10 0 DFAERN Cc1ccc(C)c(Cc2nnc(I)o2)c1 ZINC000157918247 398956189 /nfs/dbraw/zinc/95/61/89/398956189.db2.gz CKWDNKJVSVYMRT-UHFFFAOYSA-N 0 0 314.126 2.882 10 0 DFAERN Cc1ccc(C)c(-c2nnc(I)o2)c1 ZINC000157904840 398956323 /nfs/dbraw/zinc/95/63/23/398956323.db2.gz RMRZRTYXIRSLFZ-UHFFFAOYSA-N 0 0 300.099 2.958 10 0 DFAERN NN[C@H](c1cccc(I)c1)C1CCC1 ZINC000161832915 398977840 /nfs/dbraw/zinc/97/78/40/398977840.db2.gz VMZTWZYVNZVVOK-NSHDSACASA-N 0 0 302.159 2.596 10 0 DFAERN CSc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1 ZINC000006454289 181342223 /nfs/dbraw/zinc/34/22/23/181342223.db2.gz QRDYMFTUSGOIAH-UHFFFAOYSA-N 0 0 319.367 2.619 10 0 DFAERN COc1ccc(CCn2ccc3cc(N)ccc3c2=O)c(F)c1 ZINC000164861893 398990568 /nfs/dbraw/zinc/99/05/68/398990568.db2.gz JLBKFLFIDATEQF-UHFFFAOYSA-N 0 0 312.344 2.974 10 0 DFAERN CC(C)(C)OC(=O)N1CC=C(c2ncnc3[nH]ccc32)CC1 ZINC000165972887 398992542 /nfs/dbraw/zinc/99/25/42/398992542.db2.gz DFAFIMGJTDZSAK-UHFFFAOYSA-N 0 0 300.362 2.982 10 0 DFAERN Clc1nc2cc(-c3cccnc3)oc2c(N2CCOCC2)n1 ZINC000168580223 398996387 /nfs/dbraw/zinc/99/63/87/398996387.db2.gz DPOAWGWFDNWDNB-UHFFFAOYSA-N 0 0 316.748 2.775 10 0 DFAERN CCC1(C)CC(=O)N(CC(=O)Nc2ccc(C)c(C)c2)C(=O)C1 ZINC000006590122 181358592 /nfs/dbraw/zinc/35/85/92/181358592.db2.gz OSTUUABDDBAWBP-UHFFFAOYSA-N 0 0 316.401 2.807 10 0 DFAERN CCCC[NH2+][C@H](CC(=O)Nc1cc(Cl)ccc1C)C(=O)[O-] ZINC000006592469 181358618 /nfs/dbraw/zinc/35/86/18/181358618.db2.gz GLULUXOUSJZQSF-CYBMUJFWSA-N 0 0 312.797 2.820 10 0 DFAERN CCOc1ccc(NC(=O)C[C@H]([NH2+]CCC(C)C)C(=O)[O-])cc1 ZINC000006595755 181359590 /nfs/dbraw/zinc/35/95/90/181359590.db2.gz RDGRPLKZNJFTJU-HNNXBMFYSA-N 0 0 322.405 2.503 10 0 DFAERN Cc1ccc(S(=O)(=O)c2c[nH]c3ccc(C)cc3c2=O)cc1 ZINC000006738170 181379809 /nfs/dbraw/zinc/37/98/09/181379809.db2.gz BRTBPFJYIUXRKQ-UHFFFAOYSA-N 0 0 313.378 2.978 10 0 DFAERN COC(=O)[C@H](NC(=O)OCc1ccccc1)c1cccs1 ZINC000091692077 193092850 /nfs/dbraw/zinc/09/28/50/193092850.db2.gz JXKMMRQJLNUYPR-CYBMUJFWSA-N 0 0 305.355 2.889 10 0 DFAERN CC(C)(C)NC(=O)N1CC[C@@H](Oc2cnc3ccccc3n2)C1 ZINC000618254144 399053111 /nfs/dbraw/zinc/05/31/11/399053111.db2.gz HAHRBZQJJMONMI-GFCCVEGCSA-N 0 0 314.389 2.591 10 0 DFAERN CC(C)(C)c1ccc(OCC(=O)NC[C@@]2(O)C=CCCC2)cc1 ZINC000618257294 399053840 /nfs/dbraw/zinc/05/38/40/399053840.db2.gz UMRMQQKURMSKON-LJQANCHMSA-N 0 0 317.429 2.950 10 0 DFAERN Cc1nn(C)c2nc3c(c(N)c12)C(=O)C[C@H](c1ccccc1)C3 ZINC000618257379 399053972 /nfs/dbraw/zinc/05/39/72/399053972.db2.gz WLNVMTVQNOHGHI-GFCCVEGCSA-N 0 0 306.369 2.772 10 0 DFAERN O=C(CC1OCCCO1)N1CCC[C@H]1/C=C\c1ccccc1 ZINC000606441001 399070559 /nfs/dbraw/zinc/07/05/59/399070559.db2.gz BICMKFODRJLVDR-YDZSZYSISA-N 0 0 301.386 2.844 10 0 DFAERN Cc1cc(C)n(-c2nc(C=Cc3ccnn3C(C)C)cc(=O)[nH]2)n1 ZINC000606445269 399071973 /nfs/dbraw/zinc/07/19/73/399071973.db2.gz BWTVDLSMXVENSZ-WAYWQWQTSA-N 0 0 324.388 2.933 10 0 DFAERN C[C@H](C1CC1)n1[nH]ccc1=NC(=O)CN1c2ccccc2C[C@H]1C ZINC000606444136 399072456 /nfs/dbraw/zinc/07/24/56/399072456.db2.gz SHYCBPRQOBAZDO-ZIAGYGMSSA-N 0 0 324.428 2.666 10 0 DFAERN CC/C(C)=C\C(=O)NCc1cccc(CN2CCCC2=O)c1 ZINC000606443937 399072491 /nfs/dbraw/zinc/07/24/91/399072491.db2.gz LSKXHYASZGQGDX-UVTDQMKNSA-N 0 0 300.402 2.782 10 0 DFAERN Cc1ccnc(N(C)C[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1 ZINC000095075138 193417271 /nfs/dbraw/zinc/41/72/71/193417271.db2.gz SIMBCBASLBTUBM-CQSZACIVSA-N 0 0 320.437 2.868 10 0 DFAERN COc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1 ZINC000095937028 193451359 /nfs/dbraw/zinc/45/13/59/193451359.db2.gz JMGQZDALBHYGGL-UHFFFAOYSA-N 0 0 302.355 2.590 10 0 DFAERN COC(=O)c1ccc(Oc2ccccc2N)cc1C(=O)OC ZINC000096234618 193594260 /nfs/dbraw/zinc/59/42/60/193594260.db2.gz IGQJNOFQKSUDTQ-UHFFFAOYSA-N 0 0 301.298 2.634 10 0 DFAERN Cc1ccnc(NC(=O)[C@@H]2CC(=O)N(c3cc(C)ccc3C)C2)c1 ZINC000010342471 181667726 /nfs/dbraw/zinc/66/77/26/181667726.db2.gz JNMSJXRIVIEUOI-OAHLLOKOSA-N 0 0 323.396 2.998 10 0 DFAERN CC(=O)N1CCc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc21 ZINC000013696065 181881222 /nfs/dbraw/zinc/88/12/22/181881222.db2.gz MEPYNVATQABQAL-UHFFFAOYSA-N 0 0 324.336 2.577 10 0 DFAERN Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2c[nH]c(=O)nc21 ZINC000013780919 181895272 /nfs/dbraw/zinc/89/52/72/181895272.db2.gz DYPDXKXBFNUDPU-UHFFFAOYSA-N 0 0 322.151 2.596 10 0 DFAERN CCOC(=O)CNC(=S)Nc1cc(Cl)ccc1Cl ZINC000013819841 181901680 /nfs/dbraw/zinc/90/16/80/181901680.db2.gz OVFMVAHUUDBDFC-UHFFFAOYSA-N 0 0 307.202 2.843 10 0 DFAERN COc1cc(OC)c(C(=O)NCc2ccccc2)c(OC)c1 ZINC000013827304 181903609 /nfs/dbraw/zinc/90/36/09/181903609.db2.gz MGUSXNBWHQGJFS-UHFFFAOYSA-N 0 0 301.342 2.642 10 0 DFAERN CC(=O)N/C(=C\c1ccccc1C)C(=O)Nc1cccc(O)c1 ZINC000014023976 181920916 /nfs/dbraw/zinc/92/09/16/181920916.db2.gz TTYAMLWBUZRGHL-YVLHZVERSA-N 0 0 310.353 2.816 10 0 DFAERN CCN(c1ccccc1)[C@@H]1CC(=O)N(c2cccc(O)c2)C1=O ZINC000016901569 182063067 /nfs/dbraw/zinc/06/30/67/182063067.db2.gz HZRJANHXDFZZLE-MRXNPFEDSA-N 0 0 310.353 2.551 10 0 DFAERN CCN(CC)S(=O)(=O)c1ccc(Nc2ccc(F)cc2)nc1 ZINC000016930029 182065115 /nfs/dbraw/zinc/06/51/15/182065115.db2.gz DAJMRKOBBWZTGO-UHFFFAOYSA-N 0 0 323.393 2.995 10 0 DFAERN CC(C)OCCO[C@@H](C)C(=O)Nc1cc(Cl)ccc1N ZINC000019978785 182172834 /nfs/dbraw/zinc/17/28/34/182172834.db2.gz MBMLVLBSQIKSMX-JTQLQIEISA-N 0 0 300.786 2.691 10 0 DFAERN C[C@@H](CCc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1 ZINC000019979226 182172912 /nfs/dbraw/zinc/17/29/12/182172912.db2.gz RBYGGOMENBHJFQ-ZDUSSCGKSA-N 0 0 304.415 2.767 10 0 DFAERN Nc1cccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)c1 ZINC000020009053 182177211 /nfs/dbraw/zinc/17/72/11/182177211.db2.gz DTCRSVZLDURMPI-UHFFFAOYSA-N 0 0 306.431 2.516 10 0 DFAERN CCc1cccc(OCC(=O)Nc2ccc(N)cc2OC)c1 ZINC000020027678 182180978 /nfs/dbraw/zinc/18/09/78/182180978.db2.gz SGMQNQZCIYQYAB-UHFFFAOYSA-N 0 0 300.358 2.857 10 0 DFAERN CCN(CC)Cc1nc2sc3c(c2c(=O)n1C)CCCC3 ZINC000020161401 182194016 /nfs/dbraw/zinc/19/40/16/182194016.db2.gz BFRDARYDGUKYIL-UHFFFAOYSA-N 0 0 305.447 2.716 10 0 DFAERN Nc1ccc2c(c1)CCN2C(=O)COc1ccc(Cl)cc1 ZINC000020182720 182195071 /nfs/dbraw/zinc/19/50/71/182195071.db2.gz DHNBMCBOESIZJB-UHFFFAOYSA-N 0 0 302.761 2.890 10 0 DFAERN Nc1ccc2c(c1)C(=O)N(c1ccc(Br)cc1)C2=O ZINC000020244471 182200408 /nfs/dbraw/zinc/20/04/08/182200408.db2.gz SYIGAZAMKZYGOA-UHFFFAOYSA-N 0 0 317.142 2.832 10 0 DFAERN COc1cc(N)ccc1NC(=O)c1ccc(Br)o1 ZINC000020344289 182209873 /nfs/dbraw/zinc/20/98/73/182209873.db2.gz AISCAGLECCTWNX-UHFFFAOYSA-N 0 0 311.135 2.885 10 0 DFAERN Ic1ccccc1NC[C@@H]1CCCO1 ZINC000020359032 182211065 /nfs/dbraw/zinc/21/10/65/182211065.db2.gz KOUMJTRKAJQLPN-VIFPVBQESA-N 0 0 303.143 2.882 10 0 DFAERN CC(C)NC(=O)[C@H](C)Nc1ccc(F)cc1Br ZINC000020430763 182216535 /nfs/dbraw/zinc/21/65/35/182216535.db2.gz RXRRPBCXHCQYMW-QMMMGPOBSA-N 0 0 303.175 2.913 10 0 DFAERN CC[C@H](CO)NC(=O)c1sc(COc2ccccc2)nc1C ZINC000020428244 182216643 /nfs/dbraw/zinc/21/66/43/182216643.db2.gz XRNASVDSNUKQIX-GFCCVEGCSA-N 0 0 320.414 2.531 10 0 DFAERN Nc1ccc(NC(=O)CN2CCCCC2)cc1C(F)(F)F ZINC000020545153 182229014 /nfs/dbraw/zinc/22/90/14/182229014.db2.gz FRFMCYVUAYLFER-UHFFFAOYSA-N 0 0 301.312 2.712 10 0 DFAERN C[C@H](Nc1cccc(S(N)(=O)=O)c1)c1cc(F)ccc1F ZINC000020545905 182229537 /nfs/dbraw/zinc/22/95/37/182229537.db2.gz WFIQOYRDXCZFJG-VIFPVBQESA-N 0 0 312.341 2.785 10 0 DFAERN C[C@@H](Nc1cccc(S(N)(=O)=O)c1)c1c(F)cccc1F ZINC000020550557 182230249 /nfs/dbraw/zinc/23/02/49/182230249.db2.gz VYURLIZOWBPUIV-SECBINFHSA-N 0 0 312.341 2.785 10 0 DFAERN COc1ccccc1[C@H](C)Nc1ccc(S(N)(=O)=O)cc1 ZINC000020550680 182230283 /nfs/dbraw/zinc/23/02/83/182230283.db2.gz KWSLKFIVNYJSAP-NSHDSACASA-N 0 0 306.387 2.516 10 0 DFAERN CC(C)CNC(=O)[C@@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1 ZINC000020613693 182238564 /nfs/dbraw/zinc/23/85/64/182238564.db2.gz MOLZZNUNYVUWKG-SNVBAGLBSA-N 0 0 312.772 2.604 10 0 DFAERN CCC(=O)Nc1ccc(NC(=O)COc2ccccc2)c(O)c1 ZINC000021003719 182258636 /nfs/dbraw/zinc/25/86/36/182258636.db2.gz ZSJPGUFJAOHYNN-UHFFFAOYSA-N 0 0 314.341 2.758 10 0 DFAERN Nc1ccc(S(=O)(=O)NCCc2cccs2)c(Cl)c1 ZINC000021032334 182262008 /nfs/dbraw/zinc/26/20/08/182262008.db2.gz NWUCWHWZZOUSHX-UHFFFAOYSA-N 0 0 316.835 2.505 10 0 DFAERN CC(C)C(=O)N1CCC(C)(C(=O)NCc2ccccc2)CC1 ZINC000021153230 182267283 /nfs/dbraw/zinc/26/72/83/182267283.db2.gz BCFXGAHRGZEODX-UHFFFAOYSA-N 0 0 302.418 2.588 10 0 DFAERN COc1cc(N)ccc1NC(=O)[C@H](C)Oc1ccccc1C ZINC000022051789 182306243 /nfs/dbraw/zinc/30/62/43/182306243.db2.gz HMQNQTDQHUFUJA-LBPRGKRZSA-N 0 0 300.358 2.992 10 0 DFAERN COc1ccc(C)cc1NC1=CC(=O)N(Cc2ccccc2)C1=O ZINC000021945347 182299519 /nfs/dbraw/zinc/29/95/19/182299519.db2.gz HFKWZYZAWORCQY-UHFFFAOYSA-N 0 0 322.364 2.868 10 0 DFAERN CCn1cc(Br)c(C(=O)Nc2cccc(C)n2)n1 ZINC000027971292 182500947 /nfs/dbraw/zinc/50/09/47/182500947.db2.gz ZJCTXYJOTMTCKK-UHFFFAOYSA-N 0 0 309.167 2.621 10 0 DFAERN CCn1ccc(NC(=O)c2ccc(Br)s2)n1 ZINC000028227529 182513216 /nfs/dbraw/zinc/51/32/16/182513216.db2.gz VTRZXAMUVVJPBR-UHFFFAOYSA-N 0 0 300.181 2.979 10 0 DFAERN O=C(CCn1nc(C(F)(F)F)cc1C1CC1)N1CCCC1 ZINC000028233354 182513864 /nfs/dbraw/zinc/51/38/64/182513864.db2.gz KGBSTZDYTSGARX-UHFFFAOYSA-N 0 0 301.312 2.792 10 0 DFAERN CCn1cc(C(=O)Nc2ccn(Cc3cccc(F)c3)n2)cn1 ZINC000028237524 182514610 /nfs/dbraw/zinc/51/46/10/182514610.db2.gz WWXILJVYAUMSIE-UHFFFAOYSA-N 0 0 313.336 2.539 10 0 DFAERN CCn1nc(C)cc1NC(=O)[C@@H](C)Oc1cccc(OC)c1 ZINC000028239630 182515984 /nfs/dbraw/zinc/51/59/84/182515984.db2.gz ADZGURJWRVYBID-GFCCVEGCSA-N 0 0 303.362 2.626 10 0 DFAERN Nc1ccc(Br)cc1C(=O)NCc1ccccc1 ZINC000029045231 182549975 /nfs/dbraw/zinc/54/99/75/182549975.db2.gz WUZKEDICRFYVLQ-UHFFFAOYSA-N 0 0 305.175 2.961 10 0 DFAERN COc1cccc(-c2cc(C(=O)Nc3cccnc3)n(C)n2)c1 ZINC000034903231 182742795 /nfs/dbraw/zinc/74/27/95/182742795.db2.gz JQFVQVAVVLLSJK-UHFFFAOYSA-N 0 0 308.341 2.743 10 0 DFAERN CCc1nc([C@H](N)c2ccc(F)c(Br)c2)no1 ZINC000036762686 182841729 /nfs/dbraw/zinc/84/17/29/182841729.db2.gz RBGNFXFYRUPVJW-SNVBAGLBSA-N 0 0 300.131 2.582 10 0 DFAERN Cc1ccc(CNc2cc(S(N)(=O)=O)ccc2Cl)s1 ZINC000037138098 182869197 /nfs/dbraw/zinc/86/91/97/182869197.db2.gz VWWBVECBMOHVJR-UHFFFAOYSA-N 0 0 316.835 2.969 10 0 DFAERN NC(=O)CSc1ccccc1NC(=O)c1cccnc1Cl ZINC000037977370 182948568 /nfs/dbraw/zinc/94/85/68/182948568.db2.gz WETLEFQSRMFCPC-UHFFFAOYSA-N 0 0 321.789 2.565 10 0 DFAERN CC[C@H]1CCCN1S(=O)(=O)c1cc(N)c(C)c(Cl)c1 ZINC000037912792 182936739 /nfs/dbraw/zinc/93/67/39/182936739.db2.gz OCRSCOAUTMBVKZ-JTQLQIEISA-N 0 0 302.827 2.794 10 0 DFAERN C[C@@](Nc1ccccc1Br)(C(N)=O)c1ccccn1 ZINC000037950958 182941715 /nfs/dbraw/zinc/94/17/15/182941715.db2.gz TVWIXVLJZPNRAC-AWEZNQCLSA-N 0 0 320.190 2.657 10 0 DFAERN C[C@@](Nc1cccc(Br)c1)(C(N)=O)c1cccnc1 ZINC000037951132 182941821 /nfs/dbraw/zinc/94/18/21/182941821.db2.gz REMGWHHFYCQZKP-AWEZNQCLSA-N 0 0 320.190 2.657 10 0 DFAERN C[C@](Nc1ccc(Br)cc1)(C(N)=O)c1ccncc1 ZINC000037951073 182942066 /nfs/dbraw/zinc/94/20/66/182942066.db2.gz FPIGEGWMYVWDNA-CQSZACIVSA-N 0 0 320.190 2.657 10 0 DFAERN COc1ccc([C@H]2OC(=O)c3c2cccc3OC)c(OC)c1 ZINC000038861606 183012300 /nfs/dbraw/zinc/01/23/00/183012300.db2.gz HXQLCEYDWVQIBB-MRXNPFEDSA-N 0 0 300.310 2.972 10 0 DFAERN Cc1csc(NC(=O)c2cn(C)c3c(F)cccc3c2=O)n1 ZINC000039963083 183025408 /nfs/dbraw/zinc/02/54/08/183025408.db2.gz WUSLGQUCVWRHJD-UHFFFAOYSA-N 0 0 317.345 2.695 10 0 DFAERN COc1ccccc1NC(=O)c1cnc2c(OC)cccc2c1O ZINC000039962840 183025449 /nfs/dbraw/zinc/02/54/49/183025449.db2.gz VBJAFQFTYMMXFK-UHFFFAOYSA-N 0 0 324.336 2.798 10 0 DFAERN Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(Cl)c1 ZINC000040162546 183042066 /nfs/dbraw/zinc/04/20/66/183042066.db2.gz YADVYDMSVDTIIU-UHFFFAOYSA-N 0 0 300.742 2.862 10 0 DFAERN CCCCCn1c(CCNC(=O)COC)nc2ccccc21 ZINC000040197919 183045296 /nfs/dbraw/zinc/04/52/96/183045296.db2.gz RKYICGYQLKHUIJ-UHFFFAOYSA-N 0 0 303.406 2.532 10 0 DFAERN CCCC(=O)NCCCc1nc2ccccc2n1CCOCC ZINC000040204541 183045438 /nfs/dbraw/zinc/04/54/38/183045438.db2.gz GLEYECGMZBBXGL-UHFFFAOYSA-N 0 0 317.433 2.922 10 0 DFAERN CCN(C(=O)c1ccc(Br)c(N)c1)[C@@H](C)COC ZINC000040326089 183054211 /nfs/dbraw/zinc/05/42/11/183054211.db2.gz IWXUOMPALLBRQR-VIFPVBQESA-N 0 0 315.211 2.528 10 0 DFAERN COC(=O)c1ccc(Nc2ncc(Br)cn2)cc1 ZINC000040448396 183068653 /nfs/dbraw/zinc/06/86/53/183068653.db2.gz IYBPMUWRDKJELP-UHFFFAOYSA-N 0 0 308.135 2.769 10 0 DFAERN COc1cccc(Nc2ncnc(Nc3cc(C)on3)c2N)c1 ZINC000040680803 183117016 /nfs/dbraw/zinc/11/70/16/183117016.db2.gz RPYNSHBTYMYJEX-UHFFFAOYSA-N 0 0 312.333 2.851 10 0 DFAERN COc1cccc(Nc2ncnc(Nc3cccnc3)c2N)c1 ZINC000040688021 183118080 /nfs/dbraw/zinc/11/80/80/183118080.db2.gz XMTHTYVTEPYZFI-UHFFFAOYSA-N 0 0 308.345 2.950 10 0 DFAERN CCCNc1ncnc(Nc2cc(OC)ccc2OC)c1N ZINC000040707687 183121380 /nfs/dbraw/zinc/12/13/80/183121380.db2.gz FCQIAQYSEXBVKT-UHFFFAOYSA-N 0 0 303.366 2.642 10 0 DFAERN Cc1ccnc(Nc2[nH]cnc(=NNc3ccccc3)c2N)c1 ZINC000040701315 183119896 /nfs/dbraw/zinc/11/98/96/183119896.db2.gz RUWYOFHAMJZRIS-UHFFFAOYSA-N 0 0 307.361 2.945 10 0 DFAERN Cc1ccnc(Nc2ncnc(-n3cnc4ccccc43)c2N)c1 ZINC000040701467 183120074 /nfs/dbraw/zinc/12/00/74/183120074.db2.gz DMCVPICGJFUTIF-UHFFFAOYSA-N 0 0 317.356 2.845 10 0 DFAERN COCCNc1ncnc(Oc2ccc(Cl)c(C)c2)c1N ZINC000040783967 183133763 /nfs/dbraw/zinc/13/37/63/183133763.db2.gz AXJDXIKEDPKZFR-UHFFFAOYSA-N 0 0 308.769 2.871 10 0 DFAERN Nc1c(Sc2cccc3cccnc32)ncnc1-n1ccnc1 ZINC000040802390 183136455 /nfs/dbraw/zinc/13/64/55/183136455.db2.gz OSESLQBVNJHXCC-UHFFFAOYSA-N 0 0 320.381 2.944 10 0 DFAERN Nc1c(NCCc2ccccc2)ncnc1Nc1ccccn1 ZINC000040725878 183125478 /nfs/dbraw/zinc/12/54/78/183125478.db2.gz SZFCZRORFXWLCD-UHFFFAOYSA-N 0 0 306.373 2.852 10 0 DFAERN Cc1cccnc1Nc1[nH]cnc(=NNc2ccccc2)c1N ZINC000040757392 183129437 /nfs/dbraw/zinc/12/94/37/183129437.db2.gz JCVJPTQDDOJYPZ-UHFFFAOYSA-N 0 0 307.361 2.945 10 0 DFAERN CCOC(=O)c1ccc(Nc2ncnc(OC(C)C)c2N)cc1 ZINC000040761881 183130676 /nfs/dbraw/zinc/13/06/76/183130676.db2.gz JGMXZRGUKGYHQJ-UHFFFAOYSA-N 0 0 316.361 2.766 10 0 DFAERN COCc1nnc(NC(=O)CCc2ccc(Cl)cc2)s1 ZINC000040995239 183155323 /nfs/dbraw/zinc/15/53/23/183155323.db2.gz IYOVOLCEAXXNAE-UHFFFAOYSA-N 0 0 311.794 2.909 10 0 DFAERN COc1ccc2c(c1)c(=O)c(C(=O)Nc1ncccc1C)cn2C ZINC000041056604 183160315 /nfs/dbraw/zinc/16/03/15/183160315.db2.gz WTUWKQAJPVNCFV-UHFFFAOYSA-N 0 0 323.352 2.503 10 0 DFAERN O=C([O-])C[N@@H+]1CCc2nc(-c3ccc(Cl)cc3)sc2C1 ZINC000041583348 183207201 /nfs/dbraw/zinc/20/72/01/183207201.db2.gz OZTQKEHRIPMRJU-UHFFFAOYSA-N 0 0 308.790 2.906 10 0 DFAERN Nc1ccc(-c2nnnn2-c2cccc(Br)c2)cc1 ZINC000042013870 183229315 /nfs/dbraw/zinc/22/93/15/183229315.db2.gz NNUIUCOFIHJPJF-UHFFFAOYSA-N 0 0 316.162 2.674 10 0 DFAERN NC(=S)CCN(C(=O)C12CC3CC(CC(C3)C1)C2)C1CC1 ZINC000041625821 183211682 /nfs/dbraw/zinc/21/16/82/183211682.db2.gz XWQCSLJAACNBJV-UHFFFAOYSA-N 0 0 306.475 2.870 10 0 DFAERN CC(C)N(CCC(N)=S)C(=O)c1ccc(F)c(F)c1F ZINC000041624305 183211709 /nfs/dbraw/zinc/21/17/09/183211709.db2.gz UXKKPIZFEKJPFO-UHFFFAOYSA-N 0 0 304.337 2.631 10 0 DFAERN O=C(Nc1cccc(I)c1)c1ccno1 ZINC000042199952 183240877 /nfs/dbraw/zinc/24/08/77/183240877.db2.gz UCSXINOQKNTYJA-UHFFFAOYSA-N 0 0 314.082 2.532 10 0 DFAERN Cc1nn(C)c(N(C)Cc2cc(Br)cs2)c1N ZINC000042399250 183264697 /nfs/dbraw/zinc/26/46/97/183264697.db2.gz QETIKMHYPTXVEA-UHFFFAOYSA-N 0 0 315.240 2.771 10 0 DFAERN CN(Cc1csc(Br)c1)C(=O)c1cc(N)c[nH]1 ZINC000042359967 183258246 /nfs/dbraw/zinc/25/82/46/183258246.db2.gz LXXOGKAETRIJGQ-UHFFFAOYSA-N 0 0 314.208 2.693 10 0 DFAERN NC(=S)CCN(C(=O)c1cc(Cl)ccc1F)C1CC1 ZINC000042531169 183281984 /nfs/dbraw/zinc/28/19/84/183281984.db2.gz FSYUUYWCBORYKR-UHFFFAOYSA-N 0 0 300.786 2.760 10 0 DFAERN NC(=S)CCN(C(=O)c1ccc(Cl)cc1F)C1CC1 ZINC000042531167 183282120 /nfs/dbraw/zinc/28/21/20/183282120.db2.gz SMVYRFDNQHHMRZ-UHFFFAOYSA-N 0 0 300.786 2.760 10 0 DFAERN CNC(=O)[C@H](C)n1c2ccc(Br)cc2[nH]c1=S ZINC000042572309 183285565 /nfs/dbraw/zinc/28/55/65/183285565.db2.gz ORONIWQNJPCCKL-LURJTMIESA-N 0 0 314.208 2.768 10 0 DFAERN CCN(CC(=O)c1ccc(Br)cc1)[C@@H](C)COC ZINC000042774792 183307600 /nfs/dbraw/zinc/30/76/00/183307600.db2.gz UYSIYMYSPPZTHH-NSHDSACASA-N 0 0 314.223 2.989 10 0 DFAERN CCN(CC(=O)c1cccc(Br)c1)[C@H](C)COC ZINC000042774995 183307801 /nfs/dbraw/zinc/30/78/01/183307801.db2.gz GYQDAYCXZJEWPU-LLVKDONJSA-N 0 0 314.223 2.989 10 0 DFAERN [NH3+][C@H](CCSCc1cc(Br)cs1)C(=O)[O-] ZINC000043687458 183381516 /nfs/dbraw/zinc/38/15/16/183381516.db2.gz MHUBAXSGIUFOGG-MRVPVSSYSA-N 0 0 310.238 2.546 10 0 DFAERN O=C(Cn1cc(Br)ccc1=O)c1ccc(F)cc1 ZINC000048484276 183661978 /nfs/dbraw/zinc/66/19/78/183661978.db2.gz CCNKKRORQIKGRS-UHFFFAOYSA-N 0 0 310.122 2.633 10 0 DFAERN CC[C@H](CC(N)=S)NC(=O)c1ccccc1Br ZINC000054162360 183927112 /nfs/dbraw/zinc/92/71/12/183927112.db2.gz OBPVLRSRSUXUCM-MRVPVSSYSA-N 0 0 315.236 2.634 10 0 DFAERN COc1ccc([C@H](C)Nc2nc(C(F)(F)F)cc(=O)[nH]2)cc1 ZINC000057342796 184034410 /nfs/dbraw/zinc/03/44/10/184034410.db2.gz HBJPHJOUBQOSJR-QMMMGPOBSA-N 0 0 313.279 2.970 10 0 DFAERN CC(C)N(C)C(=O)CNc1ccc(Br)cc1F ZINC000059099685 184134353 /nfs/dbraw/zinc/13/43/53/184134353.db2.gz HWTPGTDEUUQVBA-UHFFFAOYSA-N 0 0 303.175 2.867 10 0 DFAERN Cc1c(N)cc(S(=O)(=O)N(C)CC2CCC2)cc1Cl ZINC000061455140 184171358 /nfs/dbraw/zinc/17/13/58/184171358.db2.gz HCQCEJAFVWOJQC-UHFFFAOYSA-N 0 0 302.827 2.651 10 0 DFAERN Nc1cc(C(=O)Nc2cccnc2)c(Br)cc1F ZINC000061079413 184161437 /nfs/dbraw/zinc/16/14/37/184161437.db2.gz QPJLUJYNNHHDIL-UHFFFAOYSA-N 0 0 310.126 2.818 10 0 DFAERN CC[N@@H+](Cc1cccc(Br)c1)C[C@@H](C)C(=O)[O-] ZINC000061220008 184166343 /nfs/dbraw/zinc/16/63/43/184166343.db2.gz WOUQVOYZKFRDTE-SNVBAGLBSA-N 0 0 300.196 2.992 10 0 DFAERN Nc1ccc(NC(=O)c2ccc(Br)cc2F)cn1 ZINC000061680575 184182374 /nfs/dbraw/zinc/18/23/74/184182374.db2.gz QBPMOAMTSHLCHT-UHFFFAOYSA-N 0 0 310.126 2.818 10 0 DFAERN COc1ccc(Br)cc1[C@@H](O)[C@@H]1CCCOC1 ZINC000062238853 184224698 /nfs/dbraw/zinc/22/46/98/184224698.db2.gz CJEHPTYVLQUVGU-RNCFNFMXSA-N 0 0 301.180 2.918 10 0 DFAERN Fc1ccc(CN2CC[C@@]23CCN(Cc2csnn2)C3)cc1 ZINC000063528414 184284961 /nfs/dbraw/zinc/28/49/61/184284961.db2.gz XWTOFXIWSZRPHR-MRXNPFEDSA-N 0 0 318.421 2.528 10 0 DFAERN O=C(CCC1CCCC1)NCCc1nc2ccccc2c(=O)[nH]1 ZINC000065201927 184314515 /nfs/dbraw/zinc/31/45/15/184314515.db2.gz IRYMCODLVIAFNK-UHFFFAOYSA-N 0 0 313.401 2.552 10 0 DFAERN O=S(=O)(c1ccc(-c2ccc(O)cn2)cc1)N1CCCCC1 ZINC000065356183 184328194 /nfs/dbraw/zinc/32/81/94/184328194.db2.gz BNZVYQWWHSTXJM-UHFFFAOYSA-N 0 0 318.398 2.629 10 0 DFAERN CC(C)=CCN1CCn2nc(C(=O)Nc3ccccc3)cc2C1 ZINC000065493763 184354359 /nfs/dbraw/zinc/35/43/59/184354359.db2.gz RREXMHDSAIQKCO-UHFFFAOYSA-N 0 0 310.401 2.917 10 0 DFAERN Cc1cc2c(cc1O)NC(=O)C[C@@H]2Cn1c2ccccc2oc1=O ZINC000065465625 184350279 /nfs/dbraw/zinc/35/02/79/184350279.db2.gz HDNJMUHZGMHOIR-LLVKDONJSA-N 0 0 324.336 2.735 10 0 DFAERN C[C@@H](OC[C@@H]1CCCO1)C(=O)N[C@H]1CCCc2ccccc21 ZINC000065521481 184359052 /nfs/dbraw/zinc/35/90/52/184359052.db2.gz UXDCFTSKUCZVBL-KMFMINBZSA-N 0 0 303.402 2.764 10 0 DFAERN OCc1ccc(OC(F)(F)F)c(I)c1 ZINC000616576975 399486413 /nfs/dbraw/zinc/48/64/13/399486413.db2.gz UWSOIKHXPUTTBK-UHFFFAOYSA-N 0 0 318.032 2.682 10 0 DFAERN CCOC(=O)N1CCCOC[C@@H]1c1cnnc2ccccc21 ZINC000616599777 399488332 /nfs/dbraw/zinc/48/83/32/399488332.db2.gz PDPMYXISQKHAKY-OAHLLOKOSA-N 0 0 301.346 2.550 10 0 DFAERN CS(=O)(=O)N1CCCC[C@H](c2ccnc3ccccc32)C1 ZINC000616602808 399488550 /nfs/dbraw/zinc/48/85/50/399488550.db2.gz QXMVTRBGFIDAJW-ZDUSSCGKSA-N 0 0 304.415 2.764 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCC[C@H](c2ccno2)C1 ZINC000616604023 399488608 /nfs/dbraw/zinc/48/86/08/399488608.db2.gz ZNFDFJWCBDPDSJ-ZDUSSCGKSA-N 0 0 306.387 2.633 10 0 DFAERN CCOC(=O)N1CCCOC[C@@H]1c1cccc2nnccc21 ZINC000616599909 399488852 /nfs/dbraw/zinc/48/88/52/399488852.db2.gz SHCSEQAPYPEVGR-OAHLLOKOSA-N 0 0 301.346 2.550 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](c2ccccc2C(N)=O)C1 ZINC000616618671 399490187 /nfs/dbraw/zinc/49/01/87/399490187.db2.gz RDWBPOUJHVUTLX-GFCCVEGCSA-N 0 0 304.390 2.900 10 0 DFAERN CNc1cccc([C@H]2CCN(S(=O)(=O)c3ccccc3)C2)c1 ZINC000616628044 399491952 /nfs/dbraw/zinc/49/19/52/399491952.db2.gz YCSLPDVJGOUJLB-HNNXBMFYSA-N 0 0 316.426 2.907 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@@H](c2cccc3ccnnc32)C1 ZINC000616644286 399494367 /nfs/dbraw/zinc/49/43/67/399494367.db2.gz MVJDLENJVYHHML-CQSZACIVSA-N 0 0 315.373 2.938 10 0 DFAERN CC(=O)Nc1ccc([C@H]2CN(C(=O)OC(C)(C)C)CCO2)cc1 ZINC000616644300 399494381 /nfs/dbraw/zinc/49/43/81/399494381.db2.gz MYOCRFDEVZLKGD-OAHLLOKOSA-N 0 0 320.389 2.953 10 0 DFAERN CS(=O)(=O)N1CCC[C@H](c2ccc3cccnc3c2)CC1 ZINC000616631320 399493123 /nfs/dbraw/zinc/49/31/23/399493123.db2.gz XJSBFDCZSDJLFT-ZDUSSCGKSA-N 0 0 304.415 2.764 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@H]1c1cc2ccccc2nn1 ZINC000616638846 399493791 /nfs/dbraw/zinc/49/37/91/399493791.db2.gz IHEXPFUERLJUOG-HNNXBMFYSA-N 0 0 315.373 2.938 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCOC[C@@H]1c1ccccc1F ZINC000616641034 399493803 /nfs/dbraw/zinc/49/38/03/399493803.db2.gz GWKHTNLSWJBOHM-MRXNPFEDSA-N 0 0 321.373 2.588 10 0 DFAERN CC(C)(C)OC(=O)N1CCCO[C@@H](c2ccccc2CCO)C1 ZINC000616650961 399494262 /nfs/dbraw/zinc/49/42/62/399494262.db2.gz HPZFUTSEJKTKCY-MRXNPFEDSA-N 0 0 321.417 2.920 10 0 DFAERN CCOC(=O)N1CCCO[C@@H](c2cccc3ccnnc32)C1 ZINC000616651775 399495185 /nfs/dbraw/zinc/49/51/85/399495185.db2.gz JNZGFANLSJFYAA-CQSZACIVSA-N 0 0 301.346 2.550 10 0 DFAERN COC(=O)N1C[C@H](CNC(=O)OC(C)(C)C)Cc2ccccc21 ZINC000616671481 399496301 /nfs/dbraw/zinc/49/63/01/399496301.db2.gz VBVBRYPBEYLMLF-LBPRGKRZSA-N 0 0 320.389 2.956 10 0 DFAERN OCCN1C[C@@H](c2ccc3nnccc3c2)Cc2ccccc21 ZINC000616671119 399496591 /nfs/dbraw/zinc/49/65/91/399496591.db2.gz GYCSOUHWWXLMHL-KRWDZBQOSA-N 0 0 305.381 2.768 10 0 DFAERN CC(=O)N1CC[C@@H](S(=O)(=O)c2ccccc2)c2ccccc21 ZINC000616673772 399497179 /nfs/dbraw/zinc/49/71/79/399497179.db2.gz DNCYZDUIKYTCBV-QGZVFWFLSA-N 0 0 315.394 2.958 10 0 DFAERN COc1cccc([C@@H]2CCN(S(C)(=O)=O)c3ccccc32)c1 ZINC000616675461 399497827 /nfs/dbraw/zinc/49/78/27/399497827.db2.gz FRXOUNMVLSOWLI-HNNXBMFYSA-N 0 0 317.410 2.997 10 0 DFAERN COC(=O)N1c2ccccc2NC[C@@H]1c1ccccc1C(N)=O ZINC000616684185 399498182 /nfs/dbraw/zinc/49/81/82/399498182.db2.gz GOTLVWSFTHJGCO-OAHLLOKOSA-N 0 0 311.341 2.525 10 0 DFAERN CC(C)(C)OC(=O)N1CCCOC[C@@H]1c1cccc(CCO)c1 ZINC000616644912 399494554 /nfs/dbraw/zinc/49/45/54/399494554.db2.gz FFAJXZCJFNCWFO-MRXNPFEDSA-N 0 0 321.417 2.920 10 0 DFAERN CC(=O)N1CCO[C@@H](c2ccccc2NC(=O)OC(C)(C)C)C1 ZINC000616645702 399494572 /nfs/dbraw/zinc/49/45/72/399494572.db2.gz GKGNLCMKDIGZKD-OAHLLOKOSA-N 0 0 320.389 2.953 10 0 DFAERN CCOC(=O)c1ccccc1[C@H]1c2ccccc2CCN1C(N)=O ZINC000616691051 399499686 /nfs/dbraw/zinc/49/96/86/399499686.db2.gz CZHVXZDVNZVZJB-QGZVFWFLSA-N 0 0 324.380 2.890 10 0 DFAERN NC(=O)N1C[C@@H](c2ccc3nnccc3c2)Nc2ccccc21 ZINC000616693778 399500015 /nfs/dbraw/zinc/50/00/15/399500015.db2.gz ZGHRZNXOXSISGQ-HNNXBMFYSA-N 0 0 305.341 2.682 10 0 DFAERN CC(C)(C)OC(=O)NCC[C@H]1Cc2ccccc2N(C(N)=O)C1 ZINC000616690389 399499545 /nfs/dbraw/zinc/49/95/45/399499545.db2.gz ONPSPPXRIRUXRN-LBPRGKRZSA-N 0 0 319.405 2.659 10 0 DFAERN CC(=O)Nc1ccc([C@H]2CN(C(N)=O)c3ccccc3N2)cc1 ZINC000616691553 399499636 /nfs/dbraw/zinc/49/96/36/399499636.db2.gz LLPNDICXRHFPDF-OAHLLOKOSA-N 0 0 310.357 2.697 10 0 DFAERN CO[C@@H]1Cc2ccccc2N(C(=O)C[C@@H]2CCCCNC2=O)C1 ZINC000328736995 532970497 /nfs/dbraw/zinc/97/04/97/532970497.db2.gz ZTZCDQASEIQRCC-LSDHHAIUSA-N 0 0 316.401 2.737 10 0 DFAERN CCOC(=O)c1cn2c(ccc(Cl)c2Br)n1 ZINC000396176579 257103047 /nfs/dbraw/zinc/10/30/47/257103047.db2.gz GJWOOPIFPKETMV-UHFFFAOYSA-N 0 0 303.543 2.927 10 0 DFAERN COC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1c1cccnc1 ZINC000396158800 257103087 /nfs/dbraw/zinc/10/30/87/257103087.db2.gz VYUMEEOXOUUJKK-STQMWFEESA-N 0 0 306.362 2.553 10 0 DFAERN CCOC(=O)c1cn2cc(Cl)c(Br)cc2n1 ZINC000396176583 257103265 /nfs/dbraw/zinc/10/32/65/257103265.db2.gz GKPUIVUHHUNJAU-UHFFFAOYSA-N 0 0 303.543 2.927 10 0 DFAERN Cn1nc(COCC2CC2)c2c1CN(Cc1cccs1)CC2 ZINC000096091038 257134482 /nfs/dbraw/zinc/13/44/82/257134482.db2.gz LVDKDWCCPJRSGK-UHFFFAOYSA-N 0 0 317.458 2.967 10 0 DFAERN CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)c2ccccc2O[C@@H]1O ZINC000503947189 257152029 /nfs/dbraw/zinc/15/20/29/257152029.db2.gz XWFNHCVKXMIDNR-SUMDDJOVSA-N 0 0 310.349 2.959 10 0 DFAERN COCC[C@H]1CCCCN(C(=O)C[C@@H]2CCCCC(=O)N2)C1 ZINC000328672527 533318190 /nfs/dbraw/zinc/31/81/90/533318190.db2.gz OHYDDKMRBISPNO-CABCVRRESA-N 0 0 310.438 2.941 10 0 DFAERN O=C(Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)CO2)C1CC1 ZINC000012119601 134501432 /nfs/dbraw/zinc/50/14/32/134501432.db2.gz FRSBTLLDKGGROS-UHFFFAOYSA-N 0 0 322.364 2.961 10 0 DFAERN Cc1ccc(N2CCN(C(=O)C3CCC3)[C@@H](C)C2=O)cc1C ZINC000037521912 134702591 /nfs/dbraw/zinc/70/25/91/134702591.db2.gz FAIVSIITNKCUTE-AWEZNQCLSA-N 0 0 300.402 2.667 10 0 DFAERN Cc1cc(C(=O)N2CCC[C@H](n3cncn3)C2)nc2ccccc12 ZINC000171580222 145271828 /nfs/dbraw/zinc/27/18/28/145271828.db2.gz AXGKHMDDHXUBEN-AWEZNQCLSA-N 0 0 321.384 2.612 10 0 DFAERN Cc1cc(C(=O)NC[C@@H]2CCc3ccccc32)c2cnn(C)c2n1 ZINC000175620307 145415110 /nfs/dbraw/zinc/41/51/10/145415110.db2.gz RJGPMQIBUGNECQ-AWEZNQCLSA-N 0 0 320.396 2.737 10 0 DFAERN Nc1cccc2c1CCCN2CC(=O)NCC1CCCCC1 ZINC000261888366 146295216 /nfs/dbraw/zinc/29/52/16/146295216.db2.gz SJMADGNIOZYYRI-UHFFFAOYSA-N 0 0 301.434 2.718 10 0 DFAERN Nc1cccc2c1CCCN2Cc1nccn1CC(F)(F)F ZINC000261901625 146297730 /nfs/dbraw/zinc/29/77/30/146297730.db2.gz WAVVMZALSMZBDT-UHFFFAOYSA-N 0 0 310.323 2.980 10 0 DFAERN Cc1ccc2nc(CN3CCCc4c(N)cccc43)cc(=O)n2c1 ZINC000261962088 146309819 /nfs/dbraw/zinc/30/98/19/146309819.db2.gz XYOGDVKHGCDZFJ-UHFFFAOYSA-N 0 0 320.396 2.538 10 0 DFAERN COc1ccc([C@H](C)[N@H+](C)[C@@H](C)C(=O)[O-])c(Br)c1 ZINC000263402302 286367541 /nfs/dbraw/zinc/36/75/41/286367541.db2.gz INGWKGMSMWIDCY-IUCAKERBSA-N 0 0 316.195 2.924 10 0 DFAERN CC[C@@H]1C[C@@H](C(=O)N2CCOc3cccc(F)c3C2)CC(=O)N1 ZINC000328661347 287267455 /nfs/dbraw/zinc/26/74/55/287267455.db2.gz AEAIPAXMGQQOMH-VXGBXAGGSA-N 0 0 320.364 2.692 10 0 DFAERN CC[C@H](NC(=O)N1CC(=O)N[C@@H]2CCCC[C@@H]21)c1cccs1 ZINC000133938293 196347538 /nfs/dbraw/zinc/34/75/38/196347538.db2.gz ZBCXMXYOTDQVRL-XQQFMLRXSA-N 0 0 321.446 2.652 10 0 DFAERN O=C(N[C@H](O)C(Cl)(Cl)Cl)c1cccc(Cl)c1 ZINC000003097130 425610640 /nfs/dbraw/zinc/61/06/40/425610640.db2.gz DFVBRPBORZCAPZ-MRVPVSSYSA-N 0 0 302.972 2.758 10 0 DFAERN CSc1nc(NC(=O)Nc2cc(Cl)nc(Cl)c2)n[nH]1 ZINC000002557744 425596168 /nfs/dbraw/zinc/59/61/68/425596168.db2.gz UVPCMDDFWSRJTJ-UHFFFAOYSA-N 0 0 319.177 2.872 10 0 DFAERN CCc1ccc(-c2csc(CC(=O)N3CCOCC3)n2)s1 ZINC000008297924 425665687 /nfs/dbraw/zinc/66/56/87/425665687.db2.gz CJJQJIAPYWHNBZ-UHFFFAOYSA-N 0 0 322.455 2.835 10 0 DFAERN O=C([O-])[C@@H]1C[N@H+](Cc2ccccc2Cl)CC12CCOCC2 ZINC000008698653 425672492 /nfs/dbraw/zinc/67/24/92/425672492.db2.gz HITCRBCUNBZLTE-ZDUSSCGKSA-N 0 0 309.793 2.653 10 0 DFAERN CC(C)CC(=O)N1[C@H](C(=O)NC(C)C)CO[C@@]12CCC[C@H](C)C2 ZINC000006776781 425629002 /nfs/dbraw/zinc/62/90/02/425629002.db2.gz CTFGFLNTAYZQOA-RLFYNMQTSA-N 0 0 324.465 2.691 10 0 DFAERN COc1ccc(OCC(=O)n2c3cc(C)ccc3oc2=O)cc1 ZINC000009528525 425691358 /nfs/dbraw/zinc/69/13/58/425691358.db2.gz UBLUAWXKVIBLGB-UHFFFAOYSA-N 0 0 313.309 2.631 10 0 DFAERN Cn1nc(C(C)(C)C)cc1C(=O)Nc1ccc2nsnc2c1 ZINC000012340877 425724038 /nfs/dbraw/zinc/72/40/38/425724038.db2.gz VFPYYNKRTABYHJ-UHFFFAOYSA-N 0 0 315.402 2.975 10 0 DFAERN CCCCS(=O)(=O)Nc1cnn(Cc2ccc(C)cc2)c1 ZINC000014230318 425769354 /nfs/dbraw/zinc/76/93/54/425769354.db2.gz BPDVGAWFJNZVOP-UHFFFAOYSA-N 0 0 307.419 2.782 10 0 DFAERN COc1ccc(-c2coc3cc([O-])cc(O)c3c2=O)c(OC)c1 ZINC000014758995 425773880 /nfs/dbraw/zinc/77/38/80/425773880.db2.gz PBUHDEMRGWYORH-UHFFFAOYSA-N 0 0 314.293 2.888 10 0 biogenic,in-vitro DFAERN COc1ccc(C)cc1NC(=O)C1CCN(C(=O)C2CC2)CC1 ZINC000015082210 425780553 /nfs/dbraw/zinc/78/05/53/425780553.db2.gz WDJMXQMKRUQSQQ-UHFFFAOYSA-N 0 0 316.401 2.591 10 0 DFAERN CCc1ccccc1NC(=O)CNC(=O)Cc1ccc(F)cc1 ZINC000016014021 425783456 /nfs/dbraw/zinc/78/34/56/425783456.db2.gz GODYAULTDICAOH-UHFFFAOYSA-N 0 0 314.360 2.686 10 0 DFAERN NS(=O)(=O)Oc1ccc2c(c1)CC[C@H](C1CCCCC1)O2 ZINC000013491356 425755202 /nfs/dbraw/zinc/75/52/02/425755202.db2.gz BRXDSFPURDLNJC-CQSZACIVSA-N 0 0 311.403 2.543 10 0 DFAERN CC(C)[C@H](ON1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C ZINC000034092499 425842616 /nfs/dbraw/zinc/84/26/16/425842616.db2.gz JSUWPTFAHGCIFF-ZDUSSCGKSA-N 0 0 319.357 2.581 10 0 DFAERN O=C1NCCCC1=NNc1ccc(OCc2ccccc2)cc1 ZINC000037623987 425848978 /nfs/dbraw/zinc/84/89/78/425848978.db2.gz HQQQZXXGKGBDOP-FXBPSFAMSA-N 0 0 309.369 2.944 10 0 DFAERN CC(C)(C(=O)N1CCC[C@@H]2CCCC[C@H]21)S(=O)(=O)C1CC1 ZINC000328856501 268351383 /nfs/dbraw/zinc/35/13/83/268351383.db2.gz XIVZOFWBXBGOAD-GXTWGEPZSA-N 0 0 313.463 2.523 10 0 DFAERN O=C(Nc1cccc2c1CCO2)N1CCC[C@@H](n2cccn2)C1 ZINC000333076792 268373221 /nfs/dbraw/zinc/37/32/21/268373221.db2.gz WDZOJIYDRHHRSZ-CYBMUJFWSA-N 0 0 312.373 2.687 10 0 DFAERN Cc1nc2c(nccc2C(=O)N2CCSC(C)(C)CC2)[nH]1 ZINC000333098857 268374554 /nfs/dbraw/zinc/37/45/54/268374554.db2.gz UYTMLWWPDOSLGH-UHFFFAOYSA-N 0 0 304.419 2.624 10 0 DFAERN CS[C@H]1CCC[C@H](NC(=O)c2ccnc3[nH]c(C)nc32)C1 ZINC000333107729 268374862 /nfs/dbraw/zinc/37/48/62/268374862.db2.gz DVKZMYXSUMJBQD-QWRGUYRKSA-N 0 0 304.419 2.670 10 0 DFAERN Cc1cc(F)cc(C)c1S(=O)(=O)N[C@H]1C[C@@H](C)n2ccnc21 ZINC000333104010 268375030 /nfs/dbraw/zinc/37/50/30/268375030.db2.gz QMQYMNYATDFMKO-YPMHNXCESA-N 0 0 323.393 2.623 10 0 DFAERN CSC1(CNC(=O)N2CC[C@H](Oc3ccncc3)C2)CCC1 ZINC000333142321 268377188 /nfs/dbraw/zinc/37/71/88/268377188.db2.gz KNOBTJBHGUQVJS-AWEZNQCLSA-N 0 0 321.446 2.530 10 0 DFAERN CC(C)n1c(C2CC2)nnc1N1C[C@@]2(CCOC2)OC(C)(C)C1 ZINC000333249649 268386148 /nfs/dbraw/zinc/38/61/48/268386148.db2.gz RPWMVUOBJIEMEC-QGZVFWFLSA-N 0 0 320.437 2.511 10 0 DFAERN O=C([C@@H]1CCCO[C@@H]1c1ccccc1)N1CCCc2n[nH]cc21 ZINC000333257337 268386537 /nfs/dbraw/zinc/38/65/37/268386537.db2.gz FOKKULMGFZVOIF-RHSMWYFYSA-N 0 0 311.385 2.857 10 0 DFAERN COc1ccc2c(c1NC(=O)c1cn3c(n1)CCCC3)CCC2 ZINC000333259352 268387106 /nfs/dbraw/zinc/38/71/06/268387106.db2.gz FLXMGYLYENURMB-UHFFFAOYSA-N 0 0 311.385 2.969 10 0 DFAERN Cc1cnc(C(C)(C)NC(=O)c2ccnc3[nH]c(C)nc32)s1 ZINC000333264835 268387649 /nfs/dbraw/zinc/38/76/49/268387649.db2.gz MPRVLCOAQGNYRD-UHFFFAOYSA-N 0 0 315.402 2.696 10 0 DFAERN CCn1cc(C2CCN(C(=O)N[C@@H]3CC[C@H](C)C3)CC2)cn1 ZINC000333354017 268393058 /nfs/dbraw/zinc/39/30/58/268393058.db2.gz SDSPXAMYFSSSGF-XJKSGUPXSA-N 0 0 304.438 2.981 10 0 DFAERN O=C(Nc1c[nH]nc1-c1nccs1)N1CC[C@@H]2CCC[C@H]21 ZINC000333514253 268401776 /nfs/dbraw/zinc/40/17/76/268401776.db2.gz FTBCIWRWJJRPKX-GXSJLCMTSA-N 0 0 303.391 2.940 10 0 DFAERN CC(C)(C)OC(=O)N[C@H]1CCN(CC(=O)c2cccs2)C1 ZINC000070459797 425972386 /nfs/dbraw/zinc/97/23/86/425972386.db2.gz HWQYFRSBKJWBKH-NSHDSACASA-N 0 0 310.419 2.530 10 0 DFAERN CCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2C[C@H]2c2ccccc2)C1 ZINC000165616561 426123628 /nfs/dbraw/zinc/12/36/28/426123628.db2.gz OFNYZFFUMWGNKH-PMPSAXMXSA-N 0 0 301.386 2.592 10 0 DFAERN COc1cc(SC)ccc1C(=O)Nc1ccnc2n[nH]cc21 ZINC000089224732 426284131 /nfs/dbraw/zinc/28/41/31/426284131.db2.gz RTMXZIXDVZSVDM-UHFFFAOYSA-N 0 0 314.370 2.941 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H]2NN=C(c3ccccc3)[C@H]2C1 ZINC000091365525 426342246 /nfs/dbraw/zinc/34/22/46/426342246.db2.gz KZQBKYGLJGVPNX-UONOGXRCSA-N 0 0 301.390 2.620 10 0 DFAERN O=C(NC[C@@H]1CC=CCC1)N1CC[C@H](Oc2ccncc2)C1 ZINC000152828938 426356276 /nfs/dbraw/zinc/35/62/76/426356276.db2.gz PTKFOJXSCPUVKI-ZBFHGGJFSA-N 0 0 301.390 2.601 10 0 DFAERN CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(CC(=O)c2ccc[nH]2)C1 ZINC000095074581 426361831 /nfs/dbraw/zinc/36/18/31/426361831.db2.gz RCTLNCJUSBFIFQ-CYBMUJFWSA-N 0 0 321.421 2.529 10 0 DFAERN CN(C(=O)OC(C)(C)C)C1CCN(c2ncccc2O)CC1 ZINC000095074710 426362234 /nfs/dbraw/zinc/36/22/34/426362234.db2.gz VJZXZMRTVKNOLD-UHFFFAOYSA-N 0 0 307.394 2.623 10 0 DFAERN CN(C[C@H]1CCCN1C(=O)OC(C)(C)C)c1ncccc1O ZINC000095075291 426362836 /nfs/dbraw/zinc/36/28/36/426362836.db2.gz HCMSMBWIUHNTJP-GFCCVEGCSA-N 0 0 307.394 2.623 10 0 DFAERN CC(C)(C)OC(=O)N1CCC([S@@](=O)Cc2ccccn2)CC1 ZINC000095083683 426363283 /nfs/dbraw/zinc/36/32/83/426363283.db2.gz KIJRTDJCVDTEQF-JOCHJYFZSA-N 0 0 324.446 2.730 10 0 DFAERN CN(CC(=O)c1cccs1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000095074784 426363706 /nfs/dbraw/zinc/36/37/06/426363706.db2.gz OCRARISKZVBVMP-GFCCVEGCSA-N 0 0 324.446 2.872 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]([S@](=O)Cc2ccncc2)C1 ZINC000095084992 426364657 /nfs/dbraw/zinc/36/46/57/426364657.db2.gz JSABGXMZHJDIBT-FPTDNZKUSA-N 0 0 324.446 2.730 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](C[S@](=O)Cc2ccccn2)C1 ZINC000095084418 426364751 /nfs/dbraw/zinc/36/47/51/426364751.db2.gz DIQUBUIJPWEXNY-MCMMXHMISA-N 0 0 324.446 2.587 10 0 DFAERN Brc1cnc2[nH]ccc2c1I ZINC000095830909 426375182 /nfs/dbraw/zinc/37/51/82/426375182.db2.gz WJZKOWKFWMBLLY-UHFFFAOYSA-N 0 0 322.931 2.930 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cccc(N)c2)CC1 ZINC000095932536 426375417 /nfs/dbraw/zinc/37/54/17/426375417.db2.gz QKGFJTFDZAXGIG-UHFFFAOYSA-N 0 0 319.405 2.854 10 0 DFAERN Clc1ncc(Br)nc1NCC1CCOCC1 ZINC000098177538 426480471 /nfs/dbraw/zinc/48/04/71/426480471.db2.gz YXKRAUFWISENNB-UHFFFAOYSA-N 0 0 306.591 2.731 10 0 DFAERN Ic1ccc(CCc2ccccc2)nn1 ZINC000098177905 426480619 /nfs/dbraw/zinc/48/06/19/426480619.db2.gz QRLWIPGVZPCJCW-UHFFFAOYSA-N 0 0 310.138 2.866 10 0 DFAERN Fc1cnccc1Cn1nc(-c2ncccn2)cc1-c1ccon1 ZINC000207831862 426547325 /nfs/dbraw/zinc/54/73/25/426547325.db2.gz YRDGRCRJOARBSN-UHFFFAOYSA-N 0 0 322.303 2.578 10 0 DFAERN COc1ccc(NC(=O)c2cc(N)ccc2N(C)C)cc1OC ZINC000226324008 426620736 /nfs/dbraw/zinc/62/07/36/426620736.db2.gz SAIRTMSGBUYHKR-UHFFFAOYSA-N 0 0 315.373 2.604 10 0 DFAERN CCc1ccc(-c2cccc(C[S@@](=O)CC(N)=O)c2)cc1 ZINC000219717956 426574525 /nfs/dbraw/zinc/57/45/25/426574525.db2.gz QRQCQRDPDVADJC-OAQYLSRUSA-N 0 0 301.411 2.650 10 0 DFAERN Cn1nc(-c2ccncc2)c2scc(-c3ccnnc3)c2c1=O ZINC000224241930 426592848 /nfs/dbraw/zinc/59/28/48/426592848.db2.gz QFCSDNYOQPUFKN-UHFFFAOYSA-N 0 0 321.365 2.514 10 0 DFAERN O=S(=O)(CCNc1ccccc1)CCNc1ccccc1 ZINC000216284929 426557535 /nfs/dbraw/zinc/55/75/35/426557535.db2.gz MJWKFIRKZLDWGC-UHFFFAOYSA-N 0 0 304.415 2.625 10 0 DFAERN Cc1cc(N)ccc1[C@H]1CN=C2c3ccccc3NC(=O)N2C1 ZINC000216181141 426558558 /nfs/dbraw/zinc/55/85/58/426558558.db2.gz NYXYHDSMGWFENK-LBPRGKRZSA-N 0 0 306.369 2.969 10 0 DFAERN CCOCCOc1ccc(P(=O)(OCC)OCC)cc1 ZINC000216422101 426560351 /nfs/dbraw/zinc/56/03/51/426560351.db2.gz YPUBJRQDMFUPRZ-UHFFFAOYSA-N 0 0 302.307 2.993 10 0 DFAERN COc1cc(/C=C/C(N)=O)ccc1OCc1ccccc1F ZINC000226335563 426620483 /nfs/dbraw/zinc/62/04/83/426620483.db2.gz YWGVUKAIDXQRML-VQHVLOKHSA-N 0 0 301.317 2.912 10 0 DFAERN CNC(=O)[C@H]1CCCN1c1ncnc2sc3ccccc3c21 ZINC000333345081 271371422 /nfs/dbraw/zinc/37/14/22/271371422.db2.gz UMAIQXRYONKRKJ-LLVKDONJSA-N 0 0 312.398 2.559 10 0 DFAERN CC(C)(CC(F)F)c1nc([C@H]2CN3CCC[C@H]3CO2)no1 ZINC000333740932 271387626 /nfs/dbraw/zinc/38/76/26/271387626.db2.gz XPJCQWPKCVRKAZ-VHSXEESVSA-N 0 0 301.337 2.538 10 0 DFAERN O=C(CNc1ccccc1Cl)NN=Cc1ccc(O)cc1 ZINC000257353540 427336710 /nfs/dbraw/zinc/33/67/10/427336710.db2.gz RTOFRRKECUJXIE-UHFFFAOYSA-N 0 0 303.749 2.608 10 0 DFAERN Cc1c2cc(F)ccc2oc1-c1nc([C@H]2C[NH2+]CCN2C)no1 ZINC000263238854 427445511 /nfs/dbraw/zinc/44/55/11/427445511.db2.gz OIHRGWJGDGCURN-GFCCVEGCSA-N 0 0 316.336 2.506 10 0 DFAERN CC1(C)CN(C(=O)c2cnc3n[nH]nc3c2)C[C@H]1c1ccccc1 ZINC000329683344 276130570 /nfs/dbraw/zinc/13/05/70/276130570.db2.gz SYAQAMCPKFJMIX-AWEZNQCLSA-N 0 0 321.384 2.619 10 0 DFAERN Oc1cc(F)cc(I)c1OC(F)F ZINC000575660702 430088207 /nfs/dbraw/zinc/08/82/07/430088207.db2.gz YKTPCHVPTSXEQB-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN O=Cc1ccc(OC(F)F)c(I)c1F ZINC000575659459 430088628 /nfs/dbraw/zinc/08/86/28/430088628.db2.gz OLOWFJVJKHCNME-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN OCc1cc(F)c(OC(F)F)cc1I ZINC000575659865 430088927 /nfs/dbraw/zinc/08/89/27/430088927.db2.gz SOCROFNAKJIFOE-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN O=Cc1ccc(F)c(OC(F)F)c1I ZINC000575658163 430089167 /nfs/dbraw/zinc/08/91/67/430089167.db2.gz CDFFZCWSDKRDGB-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN Cc1c(I)cc(CO)cc1OC(F)F ZINC000575663868 430090607 /nfs/dbraw/zinc/09/06/07/430090607.db2.gz PLTDMOOTDZCPFY-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN Cc1c(I)ccc(OC(F)F)c1CO ZINC000575663638 430090623 /nfs/dbraw/zinc/09/06/23/430090623.db2.gz FPIBNHOTFAIEEZ-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN NC(=O)c1c(Br)ccc(Cl)c1OC(F)F ZINC000575674625 430091572 /nfs/dbraw/zinc/09/15/72/430091572.db2.gz ANQHGODRUMYXAJ-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN NC(=O)c1ccc(OC(F)F)c(Cl)c1Br ZINC000575674630 430091636 /nfs/dbraw/zinc/09/16/36/430091636.db2.gz AOOYFDPHBAJIDJ-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN NC(=O)c1ccc(Br)c(OC(F)(F)F)c1F ZINC000575686379 430091770 /nfs/dbraw/zinc/09/17/70/430091770.db2.gz DNFXTNRCIMTUKN-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN NC(=O)c1cc(F)cc(Br)c1OC(F)(F)F ZINC000575689449 430092819 /nfs/dbraw/zinc/09/28/19/430092819.db2.gz LHPMQBHEVWHVDP-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN NC(=O)c1ccc(F)c(OC(F)(F)F)c1Br ZINC000575689532 430093260 /nfs/dbraw/zinc/09/32/60/430093260.db2.gz QSQLNVYDZCMQIO-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN CCOC(=O)Cc1c(O)cc(Br)cc1OCC ZINC000575699334 430094453 /nfs/dbraw/zinc/09/44/53/430094453.db2.gz JUYASRNPOOOHCT-UHFFFAOYSA-N 0 0 303.152 2.659 10 0 DFAERN COC(=O)c1c(Br)c(OC)ccc1OC(F)F ZINC000575711050 430095686 /nfs/dbraw/zinc/09/56/86/430095686.db2.gz MQXMWTXWVSCZPP-UHFFFAOYSA-N 0 0 311.078 2.846 10 0 DFAERN CCc1c(I)cc(SC)cc1C(N)=O ZINC000575705494 430095778 /nfs/dbraw/zinc/09/57/78/430095778.db2.gz HBCMXXMCNXEPPZ-UHFFFAOYSA-N 0 0 321.183 2.674 10 0 DFAERN COC(=O)Cc1cc(F)cc(Br)c1OC(F)F ZINC000575711203 430095877 /nfs/dbraw/zinc/09/58/77/430095877.db2.gz SDQVCZCCLRKICR-UHFFFAOYSA-N 0 0 313.069 2.905 10 0 DFAERN COC(=O)Cc1cc(Br)cc(F)c1OC(F)F ZINC000575711622 430095932 /nfs/dbraw/zinc/09/59/32/430095932.db2.gz XYZAAEDSGPNBBX-UHFFFAOYSA-N 0 0 313.069 2.905 10 0 DFAERN COC(=O)Cc1cc(O)cc(Br)c1C(F)(F)F ZINC000575713122 430096978 /nfs/dbraw/zinc/09/69/78/430096978.db2.gz VZDQXAACRSRHJB-UHFFFAOYSA-N 0 0 313.069 2.889 10 0 DFAERN COC(=O)Cc1cc(C)cc(C)c1I ZINC000575714258 430097072 /nfs/dbraw/zinc/09/70/72/430097072.db2.gz NIHQSMBFACJZSG-UHFFFAOYSA-N 0 0 304.127 2.624 10 0 DFAERN Nc1c(O)cc(I)cc1C(F)(F)F ZINC000575727364 430097172 /nfs/dbraw/zinc/09/71/72/430097172.db2.gz DBLDDCLTUCIFDF-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN CCOC(=O)Cc1ccc(C(F)(F)F)c(OC(F)F)c1N ZINC000575724206 430097329 /nfs/dbraw/zinc/09/73/29/430097329.db2.gz ZQTYNCFLZAABDU-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN COC(=O)c1cc(OC(F)(F)F)c(N)cc1OC(F)F ZINC000575729940 430098183 /nfs/dbraw/zinc/09/81/83/430098183.db2.gz PCOYVEJLBJQGGF-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN COC(=O)Cc1cc(Br)c(N)cc1Br ZINC000575729859 430098606 /nfs/dbraw/zinc/09/86/06/430098606.db2.gz NYKWKUWTBMOKCW-UHFFFAOYSA-N 0 0 322.984 2.509 10 0 DFAERN COC(=O)c1cc(N)cc(OC(F)(F)F)c1OC(F)F ZINC000575730337 430098799 /nfs/dbraw/zinc/09/87/99/430098799.db2.gz QVGHYJVJNJBOQA-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN COc1ccc(C(F)(F)F)c(N)c1I ZINC000575728389 430098803 /nfs/dbraw/zinc/09/88/03/430098803.db2.gz RWRBVMOHHOCZQB-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN COC(=O)Cc1ccc(Br)c(C(F)(F)F)c1N ZINC000575380071 430080168 /nfs/dbraw/zinc/08/01/68/430080168.db2.gz SOMGXVLHQHYFDQ-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN CCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CC ZINC000575441196 430084262 /nfs/dbraw/zinc/08/42/62/430084262.db2.gz ZRZMBJGQGQHWRG-CABCVRRESA-N 0 0 305.374 2.844 10 0 DFAERN C[C@H]1c2cnc(Br)n2CCN1C(=O)OC(C)(C)C ZINC000575624809 430085494 /nfs/dbraw/zinc/08/54/94/430085494.db2.gz PHXCRWZGCRUAOZ-QMMMGPOBSA-N 0 0 316.199 2.957 10 0 DFAERN Fc1ccccc1Cn1nc(Br)c2cncnc21 ZINC000575624498 430085626 /nfs/dbraw/zinc/08/56/26/430085626.db2.gz JFBRGFJFXTUELB-UHFFFAOYSA-N 0 0 307.126 2.776 10 0 DFAERN COC(=O)c1cc(N)c(OC(F)(F)F)cc1C(F)(F)F ZINC000575637526 430086937 /nfs/dbraw/zinc/08/69/37/430086937.db2.gz CEBCJZUUYSFNQL-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN CCOc1cc(C#N)c(I)c(C(C)=O)c1 ZINC000575647804 430087524 /nfs/dbraw/zinc/08/75/24/430087524.db2.gz SYUVZGHJNFBFRM-UHFFFAOYSA-N 0 0 315.110 2.764 10 0 DFAERN CC(=O)c1cc(C(F)(F)F)cc(I)n1 ZINC000095766224 277105695 /nfs/dbraw/zinc/10/56/95/277105695.db2.gz XUCKGXMBHXGCHX-UHFFFAOYSA-N 0 0 315.032 2.908 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@]2(CNc3ccccc3C2)C1 ZINC000091303077 277189955 /nfs/dbraw/zinc/18/99/55/277189955.db2.gz VMSFECQMBFDIEN-QGZVFWFLSA-N 0 0 304.390 2.661 10 0 DFAERN CC(C)[C@@H]1N(C(=O)c2cc(=O)[nH]c(C3CC3)c2)C[C@]12CCCO2 ZINC000329334627 277831919 /nfs/dbraw/zinc/83/19/19/277831919.db2.gz OCZUBYXEPGPDQJ-FUHWJXTLSA-N 0 0 316.401 2.694 10 0 DFAERN CC(C)c1ccc(N2CCN(C(=O)C3CC3)[C@H](C)C2=O)cc1 ZINC000037275884 278038785 /nfs/dbraw/zinc/03/87/85/278038785.db2.gz HDHNDDFXXNIJJO-CYBMUJFWSA-N 0 0 300.402 2.784 10 0 DFAERN Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC[C@H]1C(N)=O ZINC000012582973 279269704 /nfs/dbraw/zinc/26/97/04/279269704.db2.gz NTOMTTNWXDHMBW-AWEZNQCLSA-N 0 0 319.792 2.753 10 0 DFAERN CC(C)[C@@H]1N(C(=O)[C@@H]2CCC[C@H](C(N)=O)C2)C[C@]12CCCO2 ZINC000329481792 280055262 /nfs/dbraw/zinc/05/52/62/280055262.db2.gz VXUXYXBXAQSBAD-QDEZUTFSSA-N 0 0 308.422 2.744 10 0 DFAERN Nc1cccc2c1CCCN2[C@H]1CCN(c2ccccc2)C1=O ZINC000261769288 295364196 /nfs/dbraw/zinc/36/41/96/295364196.db2.gz MMQRZSBUHLCSOA-SFHVURJKSA-N 0 0 307.397 2.827 10 0 DFAERN Cc1cccc2c1[C@@]1(CCN(C(=O)OC(C)(C)C)C1)C(=O)N2 ZINC000299889807 302066084 /nfs/dbraw/zinc/06/60/84/302066084.db2.gz OZQPFVMBFRJJQX-KRWDZBQOSA-N 0 0 302.374 2.826 10 0 DFAERN O=C(Cc1cccc2nccn21)Nc1ccc(C(F)(F)F)nc1 ZINC000584605102 337371420 /nfs/dbraw/zinc/37/14/20/337371420.db2.gz CYHGVVGVWWUSCS-UHFFFAOYSA-N 0 0 320.274 2.929 10 0 DFAERN NC(=O)c1nc(-c2cccc(Br)c2)n2c1CCCC2 ZINC000584605923 337371567 /nfs/dbraw/zinc/37/15/67/337371567.db2.gz QCOUBQCZYJVATF-UHFFFAOYSA-N 0 0 320.190 2.748 10 0 DFAERN COCCc1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1CO ZINC000584617626 337373126 /nfs/dbraw/zinc/37/31/26/337373126.db2.gz DFRFPTIZQKSDFW-UHFFFAOYSA-N 0 0 300.280 2.777 10 0 DFAERN OCc1cc(Br)cc(NC[C@@H]2CCCO2)c1F ZINC000584596188 337374236 /nfs/dbraw/zinc/37/42/36/337374236.db2.gz ZODKWOPXEGMQHU-JTQLQIEISA-N 0 0 304.159 2.671 10 0 DFAERN CC[C@@H](C)CNC(=O)c1cc(Br)c(C)[nH]c1=O ZINC000584633034 337377257 /nfs/dbraw/zinc/37/72/57/337377257.db2.gz RUGBEOXXEOQWMI-SSDOTTSWSA-N 0 0 301.184 2.634 10 0 DFAERN Cc1[nH]c(=O)c(C(=O)NCCC(C)C)cc1Br ZINC000584632869 337377261 /nfs/dbraw/zinc/37/72/61/337377261.db2.gz MDHPROFAQOCUOQ-UHFFFAOYSA-N 0 0 301.184 2.634 10 0 DFAERN CCOC(=O)c1nc(C)nc2sc(Br)cc21 ZINC000584648266 337380357 /nfs/dbraw/zinc/38/03/57/337380357.db2.gz XWXOYINKQGLIKR-UHFFFAOYSA-N 0 0 301.165 2.939 10 0 DFAERN C[C@H](CC1CC1)NS(=O)(=O)c1cnc2ccc(F)cc2c1 ZINC000329311895 533768194 /nfs/dbraw/zinc/76/81/94/533768194.db2.gz ZWLLIVQXYJHICP-SNVBAGLBSA-N 0 0 308.378 2.841 10 0 DFAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CC[C@H](Nc2ccccc2)C1 ZINC000328677465 534686256 /nfs/dbraw/zinc/68/62/56/534686256.db2.gz SEIAXVIGYGYILK-HOTGVXAUSA-N 0 0 315.417 2.989 10 0 DFAERN Cc1ccccc1OCCn1c2ccccc2nc1NCCO ZINC000026474079 525305574 /nfs/dbraw/zinc/30/55/74/525305574.db2.gz UHRCLPXPHSBLBY-UHFFFAOYSA-N 0 0 311.385 2.828 10 0 DFAERN CC(C)[C@H]1N(C(=O)Cc2ccc3c[nH]nc3c2)C[C@@]12CCCO2 ZINC000329348026 527890961 /nfs/dbraw/zinc/89/09/61/527890961.db2.gz VUJBXFNKBZBEDP-MSOLQXFVSA-N 0 0 313.401 2.521 10 0 DFAERN CC(C)[C@@H]1C(=O)NCCN1C(=O)COc1ccsc1Cl ZINC000328871375 528647256 /nfs/dbraw/zinc/64/72/56/528647256.db2.gz DLNVDFBLZWVTDY-LLVKDONJSA-N 0 0 316.810 2.604 10 0 DFAERN CC[C@@H](c1ccncc1)N(C)C(=O)C[C@@H](C)N1CCCCC1=O ZINC000328677588 529259254 /nfs/dbraw/zinc/25/92/54/529259254.db2.gz ARNJWTBPIIXJOZ-ZBFHGGJFSA-N 0 0 317.433 2.782 10 0 DFAERN CC(=O)c1ccccc1NC(=O)CN1CCCc2c(N)cccc21 ZINC000261967672 534918904 /nfs/dbraw/zinc/91/89/04/534918904.db2.gz YPLZZBBJGGONKP-UHFFFAOYSA-N 0 0 323.396 2.863 10 0 DFAERN CCN1C(=O)COc2cc(NC(=O)c3cccs3)ccc21 ZINC000012121759 535432051 /nfs/dbraw/zinc/43/20/51/535432051.db2.gz HCJVMFBQGBIUPS-UHFFFAOYSA-N 0 0 302.355 2.746 10 0 DFAERN CC[C@@H](NC(=O)c1ccc(CNC(N)=O)cc1)c1cccs1 ZINC000262052569 535800196 /nfs/dbraw/zinc/80/01/96/535800196.db2.gz WKSZHYMUABBOLG-CYBMUJFWSA-N 0 0 317.414 2.798 10 0 DFAERN CC(C)[C@H]([NH2+][C@@H]1CCN(Cc2ccccc2)[C@@H](C)C1)C(=O)[O-] ZINC000379616653 598196787 /nfs/dbraw/zinc/19/67/87/598196787.db2.gz MCDQHNZPQYOOJX-UAGQMJEPSA-N 0 0 304.434 2.738 10 0 DFAERN CC(C)[C@H]([NH2+][C@H]1CCN(Cc2ccccc2)[C@@H](C)C1)C(=O)[O-] ZINC000379616654 598196802 /nfs/dbraw/zinc/19/68/02/598196802.db2.gz MCDQHNZPQYOOJX-XIRDDKMYSA-N 0 0 304.434 2.738 10 0 DFAERN CCC[C@@](C)([NH2+]CC(=O)Nc1ccc(C)c(Cl)c1)C(=O)[O-] ZINC000036808597 600152355 /nfs/dbraw/zinc/15/23/55/600152355.db2.gz UJKVETUMUYLMBA-OAHLLOKOSA-N 0 0 312.797 2.820 10 0 DFAERN CCC[C@@](C)([NH2+]CC(=O)Nc1ccc(F)c(Cl)c1)C(=O)[O-] ZINC000036808545 600154461 /nfs/dbraw/zinc/15/44/61/600154461.db2.gz RPXYONBXBWSTQV-CQSZACIVSA-N 0 0 316.760 2.651 10 0 DFAERN C[NH+](C)[C@@H]1CCC[C@@H](Nc2nc(Cl)c(C(=O)[O-])s2)C1 ZINC000715512937 601252472 /nfs/dbraw/zinc/25/24/72/601252472.db2.gz QDVMIQPEOSXIOI-HTQZYQBOSA-N 0 0 303.815 2.779 10 0 DFAERN COc1ccccc1NC(=O)c1cc(=O)n(C)c2ccccc12 ZINC000074715116 185011635 /nfs/dbraw/zinc/01/16/35/185011635.db2.gz VVNCRIVQJPXNQF-UHFFFAOYSA-N 0 0 308.337 2.799 10 0 DFAERN CSc1ncc(OC2CC2)cc1I ZINC000095733629 185383717 /nfs/dbraw/zinc/38/37/17/185383717.db2.gz PPATWSGXKVFXDB-UHFFFAOYSA-N 0 0 307.156 2.949 10 0 DFAERN OCc1nnc2scc(-c3ccc(Br)cc3)n12 ZINC000077091958 185105045 /nfs/dbraw/zinc/10/50/45/185105045.db2.gz OHBRMKUDLTZUNK-UHFFFAOYSA-N 0 0 310.176 2.713 10 0 DFAERN CCOC(=O)c1cnc(-c2ccccc2)c(O)c1C(=O)OCC ZINC000079375464 185167615 /nfs/dbraw/zinc/16/76/15/185167615.db2.gz WORGQGBTNYYGGN-UHFFFAOYSA-N 0 0 315.325 2.808 10 0 DFAERN COCc1nc(NC(=O)C(C)(C)C)ccc1Br ZINC000221813859 398347289 /nfs/dbraw/zinc/34/72/89/398347289.db2.gz KSKWPVLMZIQUGE-UHFFFAOYSA-N 0 0 301.184 2.975 10 0 DFAERN C[C@@H]1CC[C@H](CCCC[NH2+]CCOS(=O)([O-])=S)[C@@H](C)C1 ZINC000005763649 398352478 /nfs/dbraw/zinc/35/24/78/398352478.db2.gz OMUUGIGUHKEFLG-RDBSUJKOSA-N 0 0 323.524 2.970 10 0 DFAERN Cc1ccc(N2C(=O)C[C@@H](n3cnc4ccccc43)C2=O)cc1 ZINC000005896013 398353459 /nfs/dbraw/zinc/35/34/59/398353459.db2.gz MCAIZDHDPSPCCY-MRXNPFEDSA-N 0 0 305.337 2.849 10 0 DFAERN Cc1nccn1-c1cncc(N[C@H]2CCCC23CCOCC3)n1 ZINC000328672371 231301879 /nfs/dbraw/zinc/30/18/79/231301879.db2.gz OEKWMPRLHGRUFO-AWEZNQCLSA-N 0 0 313.405 2.732 10 0 DFAERN CN(c1ncnc(Cl)c1Br)[C@H]1CCSC1 ZINC000234303904 398359729 /nfs/dbraw/zinc/35/97/29/398359729.db2.gz WFGLMFGDYYPSPI-LURJTMIESA-N 0 0 308.632 2.834 10 0 DFAERN CNc1nc([C@@H]2CC2(C)C)ncc1I ZINC000234565999 398360050 /nfs/dbraw/zinc/36/00/50/398360050.db2.gz UFZMKXAUNLHTHK-LURJTMIESA-N 0 0 303.147 2.636 10 0 DFAERN C[C@H](c1nc(I)no1)c1ccccc1 ZINC000235253450 398360995 /nfs/dbraw/zinc/36/09/95/398360995.db2.gz WWBWGNUDNFMQQO-ZETCQYMHSA-N 0 0 300.099 2.826 10 0 DFAERN COc1cccc(CC(=O)N2CCC[C@@H]2c2csc(C)n2)n1 ZINC000328782741 231341177 /nfs/dbraw/zinc/34/11/77/231341177.db2.gz VDOVKBCHPRYAHI-CQSZACIVSA-N 0 0 317.414 2.761 10 0 DFAERN Cc1cnn([C@H]2CCCN(C(=O)C[C@H]3CCCCNC3=O)C2)c1 ZINC000328793535 231345702 /nfs/dbraw/zinc/34/57/02/231345702.db2.gz RZTKRKGJUKLWMK-CABCVRRESA-N 0 0 318.421 2.502 10 0 DFAERN C[C@H](c1cnn(C)c1)N(C)C(=O)[C@H]1CCC(=O)c2ccccc21 ZINC000328815161 231356049 /nfs/dbraw/zinc/35/60/49/231356049.db2.gz OBUJHCFTPZRFHT-WBMJQRKESA-N 0 0 311.385 2.700 10 0 DFAERN O=S1(=O)CCC(Nc2ccc(Br)c(F)c2)CC1 ZINC000088082401 185238899 /nfs/dbraw/zinc/23/88/99/185238899.db2.gz UNMVKRIQBBQXQF-UHFFFAOYSA-N 0 0 322.199 2.577 10 0 DFAERN Nc1cc(Br)ccc1-c1nc([C@H]2CCOC2)no1 ZINC000087803997 185232347 /nfs/dbraw/zinc/23/23/47/185232347.db2.gz CSNDKICVQSJOJK-ZETCQYMHSA-N 0 0 310.151 2.585 10 0 DFAERN Cc1cc([C@H]2CCCN2C(=O)C[C@@H]2CCCCNC2=O)on1 ZINC000329263949 231484352 /nfs/dbraw/zinc/48/43/52/231484352.db2.gz ZYRINFWGUFUNFZ-QWHCGFSZSA-N 0 0 305.378 2.793 10 0 DFAERN CC[C@H](NS(=O)(=O)CCC1CCOCC1)c1cccs1 ZINC000330305619 529640032 /nfs/dbraw/zinc/64/00/32/529640032.db2.gz QUJVDGJZPJCEDZ-ZDUSSCGKSA-N 0 0 317.476 2.935 10 0 DFAERN COc1cc(I)c(OC(F)(F)F)cn1 ZINC000238362932 398377492 /nfs/dbraw/zinc/37/74/92/398377492.db2.gz UNHZBEBYJKKSDE-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN COC(=O)[C@@H](C)Cc1ccccc1I ZINC000238334440 398377551 /nfs/dbraw/zinc/37/75/51/398377551.db2.gz KMGAEYKOOSBKDD-QMMMGPOBSA-N 0 0 304.127 2.643 10 0 DFAERN COc1ccc(I)c(OC(F)(F)F)n1 ZINC000238355748 398377812 /nfs/dbraw/zinc/37/78/12/398377812.db2.gz KPYXZUFAWTZPKY-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN Cc1cncc(I)c1OC(F)(F)F ZINC000238541974 398378404 /nfs/dbraw/zinc/37/84/04/398378404.db2.gz JEVHNMQLMGDMDQ-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN Fc1nccc(OC(F)(F)F)c1I ZINC000238601605 398378457 /nfs/dbraw/zinc/37/84/57/398378457.db2.gz MSZXXAYMEFKNDU-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN Fc1cc(I)cnc1Br ZINC000238607318 398378509 /nfs/dbraw/zinc/37/85/09/398378509.db2.gz HCDXVQAOGHCOBP-UHFFFAOYSA-N 0 0 301.884 2.588 10 0 DFAERN O=C(C[C@H]1CCCCNC1=O)N1CC[C@H](Nc2ccccc2)C1 ZINC000329429555 231528323 /nfs/dbraw/zinc/52/83/23/231528323.db2.gz JUIKKKHMZBHPEX-ZBFHGGJFSA-N 0 0 315.417 2.846 10 0 DFAERN COc1ccc(OC)c2c1ccc([C@@H]1CC(=O)N(C)C1)c2OC ZINC000090515660 185300108 /nfs/dbraw/zinc/30/01/08/185300108.db2.gz CRMGKUAEPLAVBH-LLVKDONJSA-N 0 0 315.369 2.811 10 0 DFAERN COc1cc(CNC(=O)c2cc(Cl)ccc2O)cc(OC)c1 ZINC000090527258 185300673 /nfs/dbraw/zinc/30/06/73/185300673.db2.gz HPJMVMMJOIWFCP-UHFFFAOYSA-N 0 0 321.760 2.993 10 0 DFAERN C[C@@H]1N(C)CCO[C@@]1(O)c1ccc(OCc2ccccc2)cc1 ZINC000090399951 185294421 /nfs/dbraw/zinc/29/44/21/185294421.db2.gz IXNWSBUUPWWESK-HNAYVOBHSA-N 0 0 313.397 2.761 10 0 DFAERN COc1ccc(N)cc1C1CCN(C(=O)C(F)(F)F)CC1 ZINC000090548034 185302514 /nfs/dbraw/zinc/30/25/14/185302514.db2.gz REOKKVHTABJLGS-UHFFFAOYSA-N 0 0 302.296 2.546 10 0 DFAERN COC[C@@H](C)Nc1cccc(F)c1I ZINC000300981146 398493685 /nfs/dbraw/zinc/49/36/85/398493685.db2.gz SAFCFTBVOUABLA-SSDOTTSWSA-N 0 0 309.122 2.877 10 0 DFAERN O=C(Nc1cccc(F)c1I)C(F)F ZINC000300915783 398493949 /nfs/dbraw/zinc/49/39/49/398493949.db2.gz FZGCOQBDZMRSND-UHFFFAOYSA-N 0 0 315.032 2.634 10 0 DFAERN CNC(=S)Nc1ccc(I)c(C)c1 ZINC000306296016 398507900 /nfs/dbraw/zinc/50/79/00/398507900.db2.gz WRLAZLKYRHPHTM-UHFFFAOYSA-N 0 0 306.172 2.516 10 0 DFAERN COc1cncc(C(F)(F)F)c1I ZINC000306594481 398508560 /nfs/dbraw/zinc/50/85/60/398508560.db2.gz DNNPCAOORYESBD-UHFFFAOYSA-N 0 0 303.021 2.714 10 0 DFAERN Brc1cncc(Br)c1-n1ccnc1 ZINC000306617409 398508569 /nfs/dbraw/zinc/50/85/69/398508569.db2.gz QQELSLNDYSGBEZ-UHFFFAOYSA-N 0 0 302.957 2.792 10 0 DFAERN Ic1noc([C@H]2CC3CCC2CC3)n1 ZINC000306636694 398508596 /nfs/dbraw/zinc/50/85/96/398508596.db2.gz BARSLDGRXFFCJD-RRQHEKLDSA-N 0 0 304.131 2.968 10 0 DFAERN CS[C@@H]1CC[C@H]1Nc1ncccc1I ZINC000306542746 398508625 /nfs/dbraw/zinc/50/86/25/398508625.db2.gz RFMLYFQURYMWQP-RKDXNWHRSA-N 0 0 320.199 2.992 10 0 DFAERN Nc1cc(F)cc(I)c1OC(F)(F)F ZINC000306671208 398509383 /nfs/dbraw/zinc/50/93/83/398509383.db2.gz FWYUZKHRHDASNH-UHFFFAOYSA-N 0 0 321.011 2.911 10 0 DFAERN Oc1cc(F)c(I)c(Br)c1 ZINC000307267929 398510961 /nfs/dbraw/zinc/51/09/61/398510961.db2.gz JLLNLQFHKGNSEL-UHFFFAOYSA-N 0 0 316.895 2.898 10 0 DFAERN Nc1c(F)cc(I)cc1OC(F)(F)F ZINC000306793332 398510015 /nfs/dbraw/zinc/51/00/15/398510015.db2.gz BAXUVCPAHVWKII-UHFFFAOYSA-N 0 0 321.011 2.911 10 0 DFAERN Cc1oc2ccc3c(C)cc(=O)oc3c2c1NC(=O)CN(C)C ZINC000033872546 398547409 /nfs/dbraw/zinc/54/74/09/398547409.db2.gz BBSCJDZERJUATN-UHFFFAOYSA-N 0 0 314.341 2.656 10 0 DFAERN CCOC(=O)[C@@H](C)c1ccccc1I ZINC000034545458 398548151 /nfs/dbraw/zinc/54/81/51/398548151.db2.gz CWLCFCDLRXIDIM-QMMMGPOBSA-N 0 0 304.127 2.958 10 0 DFAERN Cn1cc(CNc2ccc(I)cc2)cn1 ZINC000034937911 398549607 /nfs/dbraw/zinc/54/96/07/398549607.db2.gz UCTFLGYUJYZRCM-UHFFFAOYSA-N 0 0 313.142 2.637 10 0 DFAERN Cc1cc(N2CCOCC2)nc(C)c1NC(=O)OCC(C)C ZINC000036474232 398553106 /nfs/dbraw/zinc/55/31/06/398553106.db2.gz NNJPKMLLSQRIQX-UHFFFAOYSA-N 0 0 307.394 2.740 10 0 DFAERN O=c1oc(=O)n(CCCCOc2ccccc2)c2ccccc12 ZINC000039288680 398559064 /nfs/dbraw/zinc/55/90/64/398559064.db2.gz QFDLDRDLMXDPSP-UHFFFAOYSA-N 0 0 311.337 2.814 10 0 DFAERN Nc1nc2c(c(-c3ccccc3)n1)CN(Cc1ccccc1)C2=O ZINC000039268446 398559145 /nfs/dbraw/zinc/55/91/45/398559145.db2.gz PKRXQAZUDJMVCO-UHFFFAOYSA-N 0 0 316.364 2.882 10 0 DFAERN Cc1cc2cccc(Cl)c2n1CCCNS(C)(=O)=O ZINC000038855371 398558052 /nfs/dbraw/zinc/55/80/52/398558052.db2.gz ZSQURUGBZLHQDA-UHFFFAOYSA-N 0 0 300.811 2.542 10 0 DFAERN NC(=S)C1(N2C(=O)c3ccccc3C2=O)CCCCCC1 ZINC000040365509 398561817 /nfs/dbraw/zinc/56/18/17/398561817.db2.gz ZFIGRWUGHLHISO-UHFFFAOYSA-N 0 0 302.399 2.662 10 0 DFAERN Cc1ccc(-c2cc3c(N4CCC(O)CC4)nccn3n2)cc1 ZINC000070459402 190898367 /nfs/dbraw/zinc/89/83/67/190898367.db2.gz UBIYMMFIRVHLOE-UHFFFAOYSA-N 0 0 308.385 2.666 10 0 DFAERN O=c1[nH]c2ccsc2c(=O)n1CCc1ccc(Cl)cc1 ZINC000070460506 190899214 /nfs/dbraw/zinc/89/92/14/190899214.db2.gz XDBOEDAVMZFENV-UHFFFAOYSA-N 0 0 306.774 2.647 10 0 DFAERN O=c1c(Cl)c(Cl)cnn1-c1ccc(Br)cn1 ZINC000083739900 192380602 /nfs/dbraw/zinc/38/06/02/192380602.db2.gz RSTPOGAYXQBXCF-UHFFFAOYSA-N 0 0 320.961 2.697 10 0 DFAERN COC(=O)[C@H](NC(=O)c1c[nH]c2ccccc21)c1ccccc1 ZINC000071846952 191031677 /nfs/dbraw/zinc/03/16/77/191031677.db2.gz SXYJKEJCLZUOAM-MRXNPFEDSA-N 0 0 308.337 2.812 10 0 DFAERN Fc1ccccc1Cc1nnc(I)s1 ZINC000071052252 398610059 /nfs/dbraw/zinc/61/00/59/398610059.db2.gz OPDYEBGBUOQINF-UHFFFAOYSA-N 0 0 320.130 2.873 10 0 DFAERN Nc1ccc(O)c(-c2nc(-c3ccc(Br)o3)n[nH]2)c1 ZINC000072237606 191080065 /nfs/dbraw/zinc/08/00/65/191080065.db2.gz ZPZLUPYJRVBPFH-UHFFFAOYSA-N 0 0 321.134 2.782 10 0 DFAERN Nc1cc(-c2nc(-c3ccc(Br)o3)n[nH]2)ccc1O ZINC000072237574 191080176 /nfs/dbraw/zinc/08/01/76/191080176.db2.gz FEJSZUBKGDBJLC-UHFFFAOYSA-N 0 0 321.134 2.782 10 0 DFAERN O=C(NCC1CCN(c2ccccn2)CC1)C1CCCCC1 ZINC000043975367 398633821 /nfs/dbraw/zinc/63/38/21/398633821.db2.gz KICVWRKFYDVKGD-UHFFFAOYSA-N 0 0 301.434 2.995 10 0 DFAERN O=C(NCC1CCN(c2ccccn2)CC1)c1cccs1 ZINC000043975357 398634240 /nfs/dbraw/zinc/63/42/40/398634240.db2.gz ZCTSQJVKWIAUOG-UHFFFAOYSA-N 0 0 301.415 2.790 10 0 DFAERN CC(C)CC(=O)Nc1ccc(CC(=O)NCC(F)(F)F)cc1 ZINC000044035160 398636157 /nfs/dbraw/zinc/63/61/57/398636157.db2.gz QGWBUUZSCQGXEJ-UHFFFAOYSA-N 0 0 316.323 2.892 10 0 DFAERN Cc1ccc(=O)n([C@@H](C)C(=O)Nc2ccc(C)c(Cl)c2)n1 ZINC000044395049 398642512 /nfs/dbraw/zinc/64/25/12/398642512.db2.gz RNXIRGUIJOQPPB-NSHDSACASA-N 0 0 305.765 2.713 10 0 DFAERN COc1ccc(-c2cnn3cc4c(nc23)CCCC4=O)cc1OC ZINC000072464089 191173656 /nfs/dbraw/zinc/17/36/56/191173656.db2.gz BTGDEKGMDRXSTL-UHFFFAOYSA-N 0 0 323.352 2.933 10 0 DFAERN Cc1[nH]nc2ncc3c(c12)C(=O)N(c1ccc(C)cc1F)C3=O ZINC000072469273 191175165 /nfs/dbraw/zinc/17/51/65/191175165.db2.gz JEAGDRCVYWOYTQ-UHFFFAOYSA-N 0 0 310.288 2.514 10 0 DFAERN CCOc1ccc(I)c(OC)c1OC ZINC000396128502 398679359 /nfs/dbraw/zinc/67/93/59/398679359.db2.gz UXHMSWWYKHAUNO-UHFFFAOYSA-N 0 0 308.115 2.707 10 0 DFAERN CCc1cc(C(=O)OC)cc(I)c1C#N ZINC000396166418 398679981 /nfs/dbraw/zinc/67/99/81/398679981.db2.gz WNKQFRNYKNVGAP-UHFFFAOYSA-N 0 0 315.110 2.512 10 0 DFAERN O=C(NC(=S)Nc1cccc(CO)c1)c1ccccc1Cl ZINC000000503308 180809164 /nfs/dbraw/zinc/80/91/64/180809164.db2.gz UERKYQJJRRGMJU-UHFFFAOYSA-N 0 0 320.801 2.959 10 0 DFAERN Brc1noc(-c2nscc2Br)n1 ZINC000404903073 398693854 /nfs/dbraw/zinc/69/38/54/398693854.db2.gz QPXKSSJAOVKBQK-UHFFFAOYSA-N 0 0 310.958 2.718 10 0 DFAERN CC[C@H](C(=O)OC(C)C)n1cnc2sc3c(c2c1=O)CCC3 ZINC000001966724 180903824 /nfs/dbraw/zinc/90/38/24/180903824.db2.gz KAVUOKZGHCPWOA-LLVKDONJSA-N 0 0 320.414 2.849 10 0 DFAERN CCOC(=O)c1c2c(sc1NC(=O)C(C)(C)C)CN(C)CC2 ZINC000004223420 181086013 /nfs/dbraw/zinc/08/60/13/181086013.db2.gz UAYAIEMFTUDDAJ-UHFFFAOYSA-N 0 0 324.446 2.897 10 0 DFAERN O=C(NCc1ccncc1)C1(c2cccs2)CCOCC1 ZINC000004273111 181090842 /nfs/dbraw/zinc/09/08/42/181090842.db2.gz HNOCHQNMDABQBE-UHFFFAOYSA-N 0 0 302.399 2.508 10 0 DFAERN O=[S@@](Cc1ccc2ccccc2n1)c1nc2cccnc2[nH]1 ZINC000004634708 181130698 /nfs/dbraw/zinc/13/06/98/181130698.db2.gz DVBJGGOFMSJLBY-JOCHJYFZSA-N 0 0 308.366 2.814 10 0 DFAERN NC(=O)C[S@](=O)Cc1cccc(-c2ccc(Cl)cc2)c1 ZINC000073310313 191304001 /nfs/dbraw/zinc/30/40/01/191304001.db2.gz KQAMRFFTPDBGEJ-FQEVSTJZSA-N 0 0 307.802 2.741 10 0 DFAERN NC(=O)C[S@@](=O)Cc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000073329755 191305661 /nfs/dbraw/zinc/30/56/61/191305661.db2.gz BDNVWTNRGMPIDN-HXUWFJFHSA-N 0 0 307.802 2.741 10 0 DFAERN Cc1occc1C(=O)N(CCC(=O)NCCC(C)C)C1CC1 ZINC000004752405 181148421 /nfs/dbraw/zinc/14/84/21/181148421.db2.gz RQOUTOCWYFBNRD-UHFFFAOYSA-N 0 0 306.406 2.745 10 0 DFAERN Cc1cncc(NC(=O)c2ccc(Br)cc2N)c1 ZINC000130506108 283051187 /nfs/dbraw/zinc/05/11/87/283051187.db2.gz YXNPEAOPPOPSCY-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN COC(OC)C(=O)C1=C(O)[C@H](CCc2ccccc2)CCC1 ZINC000113267734 398739032 /nfs/dbraw/zinc/73/90/32/398739032.db2.gz KQKNBNJRBSQYNA-GJZGRUSLSA-N 0 0 304.386 2.793 10 0 DFAERN COC(OC)C(=O)C1=C(O)[C@@H](CCc2ccccc2)CCC1 ZINC000113267737 398739051 /nfs/dbraw/zinc/73/90/51/398739051.db2.gz KQKNBNJRBSQYNA-HUUCEWRRSA-N 0 0 304.386 2.793 10 0 DFAERN O=C(NCc1ccc(-c2ccccc2)cc1)c1ccc(=O)[nH]n1 ZINC000075011945 191407253 /nfs/dbraw/zinc/40/72/53/191407253.db2.gz OYZBYJCAVUDANU-UHFFFAOYSA-N 0 0 305.337 2.779 10 0 DFAERN CC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(F)cc3)n2n1 ZINC000115128463 398749826 /nfs/dbraw/zinc/74/98/26/398749826.db2.gz CASKVJFIBGKPRI-CQSZACIVSA-N 0 0 314.364 2.964 10 0 DFAERN CCC(=O)N1CCN(c2nc3ccc(CC)cc3s2)CC1 ZINC000005181008 181213872 /nfs/dbraw/zinc/21/38/72/181213872.db2.gz WARHKBOLEIKLNR-UHFFFAOYSA-N 0 0 303.431 2.917 10 0 DFAERN NC(=O)c1c(NC(=O)c2ccc(F)c(F)c2)sc2c1CCC2 ZINC000005257620 181222877 /nfs/dbraw/zinc/22/28/77/181222877.db2.gz HVVVZSCTCYJEGO-UHFFFAOYSA-N 0 0 322.336 2.866 10 0 DFAERN O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1ccccc1F ZINC000005398125 181239709 /nfs/dbraw/zinc/23/97/09/181239709.db2.gz YTJNLPXJHZUDHU-UHFFFAOYSA-N 0 0 324.311 2.826 10 0 DFAERN O=C1CO[C@H](c2ccc(O)cc2F)CN1Cc1ccccc1 ZINC000116174913 398758986 /nfs/dbraw/zinc/75/89/86/398758986.db2.gz DVHNGIAMBJXODU-INIZCTEOSA-N 0 0 301.317 2.631 10 0 DFAERN C[C@H](Sc1ncnc2sc3c(c21)CC[C@H](C)C3)C(N)=O ZINC000005334334 181231162 /nfs/dbraw/zinc/23/11/62/181231162.db2.gz FSMZCQAMHRTIQM-YUMQZZPRSA-N 0 0 307.444 2.782 10 0 DFAERN O=S(=O)(c1ccc(Cl)cc1)N(CCO)C1CCCCC1 ZINC000005569974 181258720 /nfs/dbraw/zinc/25/87/20/181258720.db2.gz NMZKPMOEFDLOBC-UHFFFAOYSA-N 0 0 317.838 2.656 10 0 DFAERN CC(C)(C)OC(=O)c1cccc(-c2ccc3nc(N)nn3c2)c1 ZINC000117566024 398765157 /nfs/dbraw/zinc/76/51/57/398765157.db2.gz DSTDGKPMZXOXSS-UHFFFAOYSA-N 0 0 310.357 2.934 10 0 DFAERN CCOC(=O)c1ccc2[nH]c(=O)c(-c3cccs3)nc2c1 ZINC000117486527 398765222 /nfs/dbraw/zinc/76/52/22/398765222.db2.gz NZGQSZMLXPRXKB-UHFFFAOYSA-N 0 0 300.339 2.828 10 0 DFAERN COc1ccc(CCNC(=O)c2ccccc2OC(C)=O)cc1 ZINC000005632171 181265959 /nfs/dbraw/zinc/26/59/59/181265959.db2.gz WNTUKESVXROJFB-UHFFFAOYSA-N 0 0 313.353 2.593 10 0 DFAERN O=C(/C=C/c1cccc(F)c1)NC[C@H]1COc2ccccc2O1 ZINC000005631635 181265964 /nfs/dbraw/zinc/26/59/64/181265964.db2.gz WSXXBOOSXGJGCE-HVHJFMEUSA-N 0 0 313.328 2.795 10 0 DFAERN O=C(Nc1ccn2cc(-c3ccccc3)nc2n1)c1ccno1 ZINC000118751714 398772520 /nfs/dbraw/zinc/77/25/20/398772520.db2.gz SQABHYQPKLMHOY-UHFFFAOYSA-N 0 0 305.297 2.637 10 0 DFAERN Nc1nc(-c2cc(Br)c(Br)o2)ns1 ZINC000050358906 398808142 /nfs/dbraw/zinc/80/81/42/398808142.db2.gz XONVRDQZTNAIIJ-UHFFFAOYSA-N 0 0 324.985 2.905 10 0 DFAERN FC(F)(F)Cn1nc(Br)cc1Br ZINC000129247778 398835071 /nfs/dbraw/zinc/83/50/71/398835071.db2.gz OQULSFCBRXWPIY-UHFFFAOYSA-N 0 0 307.895 2.970 10 0 DFAERN COC(=O)CCCCCN(C)C(=O)c1ccc(N(C)C)cc1 ZINC000135639298 398871963 /nfs/dbraw/zinc/87/19/63/398871963.db2.gz WYHUYLINDKZFFO-UHFFFAOYSA-N 0 0 306.406 2.558 10 0 DFAERN O=C(OC(F)(F)F)c1ccccc1I ZINC000139295384 398882272 /nfs/dbraw/zinc/88/22/72/398882272.db2.gz WKXQAAWNIWCYTJ-UHFFFAOYSA-N 0 0 316.016 2.968 10 0 DFAERN C[C@]1(c2cc(Br)ccc2F)COCC(=S)N1 ZINC000144354137 398905597 /nfs/dbraw/zinc/90/55/97/398905597.db2.gz BBEGEURGYFVXPR-LLVKDONJSA-N 0 0 304.184 2.751 10 0 DFAERN CCCCc1nc(C)cc(=O)n1CCOc1ccc(C=O)cc1 ZINC000144214956 398904701 /nfs/dbraw/zinc/90/47/01/398904701.db2.gz GGRKXTZMBSUHSH-UHFFFAOYSA-N 0 0 314.385 2.786 10 0 DFAERN NC(=O)[C@H](Nc1cncc(Br)c1)c1cccs1 ZINC000145100388 398907507 /nfs/dbraw/zinc/90/75/07/398907507.db2.gz HDRKADDSHVVVJX-SNVBAGLBSA-N 0 0 312.192 2.544 10 0 DFAERN Cc1nc(Cl)cc(N2CCC(O[C@@H]3CCCCO3)CC2)n1 ZINC000145235680 398907707 /nfs/dbraw/zinc/90/77/07/398907707.db2.gz SJTQKARPIRIPKH-OAHLLOKOSA-N 0 0 311.813 2.950 10 0 DFAERN C[C@@H](Cl)C(=O)Nc1cccc(Br)c1[N+](=O)[O-] ZINC000146528594 398910099 /nfs/dbraw/zinc/91/00/99/398910099.db2.gz NWSQTIHOFROYLQ-RXMQYKEDSA-N 0 0 307.531 2.923 10 0 DFAERN COC(=O)CC(=O)C[C@H](O)/C=C/c1ccc(Cl)cc1Cl ZINC000146115222 398909201 /nfs/dbraw/zinc/90/92/01/398909201.db2.gz TWQUUFOXADOPQY-JOAKQRRISA-N 0 0 317.168 2.890 10 0 DFAERN OCc1ccc(O[C@@H]2CCCCO2)c(O[C@@H]2CCCCO2)c1 ZINC000147538106 398913525 /nfs/dbraw/zinc/91/35/25/398913525.db2.gz OYQORYSBGLOFCL-IAGOWNOFSA-N 0 0 308.374 2.990 10 0 DFAERN Clc1ccc(-c2nnc(I)o2)cc1 ZINC000157889032 398956309 /nfs/dbraw/zinc/95/63/09/398956309.db2.gz JXWOFRPMXIYHBM-UHFFFAOYSA-N 0 0 306.490 2.995 10 0 DFAERN Cc1ccc(OCCCN2c3ccccc3C(=O)NCC2=O)cc1 ZINC000006204867 181319068 /nfs/dbraw/zinc/31/90/68/181319068.db2.gz RCACPKHULVPNBU-UHFFFAOYSA-N 0 0 324.380 2.541 10 0 DFAERN C[C@H](CC1CC1)Nc1ncc(I)cn1 ZINC000159051349 398961826 /nfs/dbraw/zinc/96/18/26/398961826.db2.gz WKLAZVIMNLCDIU-SSDOTTSWSA-N 0 0 303.147 2.682 10 0 DFAERN COC(=O)c1cc(I)cc(F)c1Cl ZINC000165052344 398990466 /nfs/dbraw/zinc/99/04/66/398990466.db2.gz LNVYHJOIICGDBY-UHFFFAOYSA-N 0 0 314.481 2.870 10 0 DFAERN CC(=O)Oc1ccc(OC[C@H](C)NC(=O)OC(C)(C)C)cc1 ZINC000165178414 398990778 /nfs/dbraw/zinc/99/07/78/398990778.db2.gz PJGCICIJCFMGTH-NSHDSACASA-N 0 0 309.362 2.904 10 0 DFAERN CCOc1cccc2c(=O)c(I)c[nH]c12 ZINC000165899184 398992615 /nfs/dbraw/zinc/99/26/15/398992615.db2.gz LJPYHUAVGCURFH-UHFFFAOYSA-N 0 0 315.110 2.531 10 0 DFAERN Cc1cnccc1-c1nsc(I)n1 ZINC000166094229 398994049 /nfs/dbraw/zinc/99/40/49/398994049.db2.gz USAOAJRTUPWOSD-UHFFFAOYSA-N 0 0 303.128 2.513 10 0 DFAERN CCCCC[NH2+][C@@H](CC(=O)Nc1cc(C)cc(C)c1)C(=O)[O-] ZINC000006592147 181358910 /nfs/dbraw/zinc/35/89/10/181358910.db2.gz QNROXUCCWKZJNL-HNNXBMFYSA-N 0 0 306.406 2.865 10 0 DFAERN CC[NH+](CC)[C@H](CC(=O)Nc1cccc(Cl)c1C)C(=O)[O-] ZINC000006594127 181359207 /nfs/dbraw/zinc/35/92/07/181359207.db2.gz RLNVZZPAJTUGON-CYBMUJFWSA-N 0 0 312.797 2.772 10 0 DFAERN COC(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccc(C)o1 ZINC000091692079 193092649 /nfs/dbraw/zinc/09/26/49/193092649.db2.gz ZJYRIZIFLJODDV-AWEZNQCLSA-N 0 0 303.314 2.729 10 0 DFAERN O=C(Nc1ccc2c(c1)COC2)c1ncoc1[C@H]1CCCO1 ZINC000092051446 193148470 /nfs/dbraw/zinc/14/84/70/193148470.db2.gz MAYWDVGEJDJKRE-CYBMUJFWSA-N 0 0 300.314 2.809 10 0 DFAERN CC(=O)OC(C)(C)C(=O)N1CCc2sc(Cl)cc2C1 ZINC000618255545 399054245 /nfs/dbraw/zinc/05/42/45/399054245.db2.gz FAWNDIBHUCCTNF-UHFFFAOYSA-N 0 0 301.795 2.628 10 0 DFAERN C[C@](O)(CNC(=O)Cc1ccc(F)cc1)Cc1ccsc1 ZINC000618256865 399054250 /nfs/dbraw/zinc/05/42/50/399054250.db2.gz MVHIKODVVZYLOS-MRXNPFEDSA-N 0 0 307.390 2.540 10 0 DFAERN Cn1nncc1C(=O)N1CCCCC[C@H]1/C=C\c1ccccc1 ZINC000606441911 399072601 /nfs/dbraw/zinc/07/26/01/399072601.db2.gz BHTBKZHAOJCIBL-JNSOCZORSA-N 0 0 310.401 2.913 10 0 DFAERN CC(=O)N/C(=C/c1cccs1)C(=O)OCc1nc(C)c(C)o1 ZINC000606446216 399074467 /nfs/dbraw/zinc/07/44/67/399074467.db2.gz KWVNSXWJUFSLTJ-NTUHNPAUSA-N 0 0 320.370 2.573 10 0 DFAERN CN(C[C@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ncc(F)cn1 ZINC000095075131 193417021 /nfs/dbraw/zinc/41/70/21/193417021.db2.gz UWICVIRBCRCYGQ-GFCCVEGCSA-N 0 0 324.400 2.699 10 0 DFAERN O=C(OCc1ccccc1)N1CCC[C@H]1CNC(F)(F)F ZINC000095077064 193417398 /nfs/dbraw/zinc/41/73/98/193417398.db2.gz GVTNDYAVKWFUTA-LBPRGKRZSA-N 0 0 302.296 2.897 10 0 DFAERN Cc1ccc(N(C)C[C@@H]2CCCN2C(=O)OC(C)(C)C)nn1 ZINC000095075249 193417517 /nfs/dbraw/zinc/41/75/17/193417517.db2.gz KYCCBDOSCHNQFJ-ZDUSSCGKSA-N 0 0 306.410 2.621 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](OCc2ccnc(Cl)n2)C1 ZINC000095083142 193419188 /nfs/dbraw/zinc/41/91/88/193419188.db2.gz TZSBRYMLXBGCOM-NSHDSACASA-N 0 0 313.785 2.656 10 0 DFAERN CC(C)(C)OC(=O)N1CCCC[C@@H]1C[S@](=O)c1ccncc1 ZINC000095086798 193419825 /nfs/dbraw/zinc/41/98/25/193419825.db2.gz LDLCKGPPLDQMFE-MCMMXHMISA-N 0 0 324.446 2.979 10 0 DFAERN COC1=CC=C(C(=O)Nc2ccccc2)C[C@]1(N)C(F)(F)F ZINC000095932139 193449762 /nfs/dbraw/zinc/44/97/62/193449762.db2.gz CSWLNDRRRUGZFC-CQSZACIVSA-N 0 0 312.291 2.745 10 0 DFAERN CC[C@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1 ZINC000008218501 181536536 /nfs/dbraw/zinc/53/65/36/181536536.db2.gz CHUPIGYNPIEGGL-NWDGAFQWSA-N 0 0 308.809 2.916 10 0 DFAERN CCOc1ccc(Nc2nc(C(=O)NCCOC)cs2)cc1 ZINC000009208753 181607510 /nfs/dbraw/zinc/60/75/10/181607510.db2.gz HHDFTIFBIWMHDI-UHFFFAOYSA-N 0 0 321.402 2.662 10 0 DFAERN Cc1cc(C(=O)/N=c2/sc3cc(C)c(C)cc3n2C)no1 ZINC000009206045 181607697 /nfs/dbraw/zinc/60/76/97/181607697.db2.gz PZMIVMPTPKERCW-FOCLMDBBSA-N 0 0 301.371 2.894 10 0 DFAERN COc1ccc(S(=O)(=O)N2[C@@H](C)CCC[C@@H]2C)cc1OC ZINC000013946893 181913940 /nfs/dbraw/zinc/91/39/40/181913940.db2.gz YVZZGQMGIWBPTE-RYUDHWBXSA-N 0 0 313.419 2.655 10 0 DFAERN Cc1nnc2n1c1ccccc1c(=O)n2-c1cc(C)cc(C)c1 ZINC000014161830 181931274 /nfs/dbraw/zinc/93/12/74/181931274.db2.gz TWKIBPYZJYMMFN-UHFFFAOYSA-N 0 0 304.353 2.959 10 0 DFAERN Cc1ccc(C)c(O[C@H](C)C(=O)Nc2cccc(C(N)=O)c2)c1 ZINC000014557890 181959441 /nfs/dbraw/zinc/95/94/41/181959441.db2.gz HGMSVSJNYYPERV-CYBMUJFWSA-N 0 0 312.369 2.808 10 0 DFAERN N=C1S/C(=C\c2ccc(O)cc2O)C(=O)N1c1nccs1 ZINC000015054228 181985326 /nfs/dbraw/zinc/98/53/26/181985326.db2.gz RPRYDKSZLVEGRS-GQLRTTNNSA-N 0 0 319.367 2.610 10 0 DFAERN O=C(c1cc2c([nH]c1=O)CCCC2)N1CCOCc2ccccc21 ZINC000329933258 296191772 /nfs/dbraw/zinc/19/17/72/296191772.db2.gz BJZJXHDUQBPSKE-UHFFFAOYSA-N 0 0 324.380 2.843 10 0 DFAERN COc1cccc(NC(=O)[C@H]2Cc3ccccc3N2C(C)=O)c1 ZINC000015772947 182015523 /nfs/dbraw/zinc/01/55/23/182015523.db2.gz BCFFGKOHHOJSKL-QGZVFWFLSA-N 0 0 310.353 2.612 10 0 DFAERN Cc1noc(C)c1Cc1ccc(C(=O)NCc2ccco2)o1 ZINC000015784712 182017251 /nfs/dbraw/zinc/01/72/51/182017251.db2.gz LMFSPYHTZKRLTN-UHFFFAOYSA-N 0 0 300.314 2.998 10 0 DFAERN CC(=O)Nc1ccc(C(=O)[C@H](C)n2nnc3ccccc32)cc1 ZINC000016898113 182062189 /nfs/dbraw/zinc/06/21/89/182062189.db2.gz YMZWATAQRVBNBS-NSHDSACASA-N 0 0 308.341 2.834 10 0 DFAERN C[C@H](Sc1nccc(=O)[nH]1)C(=O)Nc1ccccc1Cl ZINC000017946352 182088087 /nfs/dbraw/zinc/08/80/87/182088087.db2.gz NGNISGKEVYFSME-QMMMGPOBSA-N 0 0 309.778 2.543 10 0 DFAERN O=C1NC(=O)c2cc(NCc3ccc(Br)o3)ccc21 ZINC000019966443 182171078 /nfs/dbraw/zinc/17/10/78/182171078.db2.gz HVNNWZVYOBRIBS-UHFFFAOYSA-N 0 0 321.130 2.538 10 0 DFAERN CS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(N)c2)cc1 ZINC000020023411 182179967 /nfs/dbraw/zinc/17/99/67/182179967.db2.gz DUDBHVOEMXOBAP-UHFFFAOYSA-N 0 0 324.789 2.578 10 0 DFAERN COc1cc(N)ccc1NC(=O)[C@H](C)Oc1ccc(C)cc1 ZINC000020027406 182180612 /nfs/dbraw/zinc/18/06/12/182180612.db2.gz ZGZAZRHKWMIRRO-LBPRGKRZSA-N 0 0 300.358 2.992 10 0 DFAERN O=C1C(=O)N(Cc2cscn2)c2cccc(Br)c21 ZINC000020254182 182200106 /nfs/dbraw/zinc/20/01/06/182200106.db2.gz TYKOTXZPNLUUPX-UHFFFAOYSA-N 0 0 323.171 2.635 10 0 DFAERN CCNC(=O)NC(=O)[C@H](C)Nc1cc(Cl)ccc1Cl ZINC000020300847 182203776 /nfs/dbraw/zinc/20/37/76/182203776.db2.gz FJWHSXLQHXZQAE-ZETCQYMHSA-N 0 0 304.177 2.640 10 0 DFAERN CCNC(=O)NC(=O)[C@H](C)Nc1ccc(Cl)cc1Cl ZINC000020307812 182205108 /nfs/dbraw/zinc/20/51/08/182205108.db2.gz XSKUVTYUNQPWEP-ZETCQYMHSA-N 0 0 304.177 2.640 10 0 DFAERN CCOc1ccc(OCC(=O)Nc2ccc(N)cc2OC)cc1 ZINC000020344439 182209693 /nfs/dbraw/zinc/20/96/93/182209693.db2.gz YCWQSXVBIUIWCS-UHFFFAOYSA-N 0 0 316.357 2.694 10 0 DFAERN CC(C)NC(=O)[C@@H](C)Nc1ccc(Br)cc1F ZINC000020359351 182210953 /nfs/dbraw/zinc/21/09/53/182210953.db2.gz NSSXKGZHULKERE-MRVPVSSYSA-N 0 0 303.175 2.913 10 0 DFAERN O=C(NC1CCCCC1)[C@@H]1CCCN1C(=O)c1ccccc1F ZINC000020404082 182215378 /nfs/dbraw/zinc/21/53/78/182215378.db2.gz FEJRJOFMFSPZAM-INIZCTEOSA-N 0 0 318.392 2.879 10 0 DFAERN O=C(Nc1ccc(N2CCCC2)nc1)C(Cl)(Cl)Cl ZINC000020376991 182212827 /nfs/dbraw/zinc/21/28/27/182212827.db2.gz KMDBYOHAEMGNRV-UHFFFAOYSA-N 0 0 308.596 2.991 10 0 DFAERN Cc1ccc(F)cc1NS(=O)(=O)c1ccc(C(N)=S)cc1 ZINC000020559496 182231475 /nfs/dbraw/zinc/23/14/75/182231475.db2.gz QPQSUWRIOPNTMO-UHFFFAOYSA-N 0 0 324.402 2.569 10 0 DFAERN Nc1ccc(S(=O)(=O)Nc2cccc3c2CCCC3)cc1 ZINC000020559632 182231835 /nfs/dbraw/zinc/23/18/35/182231835.db2.gz RUHLVKQFYCWOAH-UHFFFAOYSA-N 0 0 302.399 2.948 10 0 DFAERN Cc1cc(F)ccc1NS(=O)(=O)c1ccccc1C(N)=S ZINC000020550375 182230225 /nfs/dbraw/zinc/23/02/25/182230225.db2.gz UIZCOFAQGGATOB-UHFFFAOYSA-N 0 0 324.402 2.569 10 0 DFAERN CC1CCN(CC(=O)Nc2nc3ccc(N)cc3s2)CC1 ZINC000021007629 182259253 /nfs/dbraw/zinc/25/92/53/182259253.db2.gz FLHHSBROACVMRK-UHFFFAOYSA-N 0 0 304.419 2.549 10 0 DFAERN CCOc1ccc(NC(=O)c2cnc(N3CCCC3)nc2)cc1 ZINC000021034663 182262443 /nfs/dbraw/zinc/26/24/43/182262443.db2.gz LNWOCHSKCGADIZ-UHFFFAOYSA-N 0 0 312.373 2.728 10 0 DFAERN COc1cc(N)ccc1NC(=O)COc1ccc(C)c(C)c1 ZINC000022051747 182306463 /nfs/dbraw/zinc/30/64/63/182306463.db2.gz QAEBLLHEIREAKC-UHFFFAOYSA-N 0 0 300.358 2.912 10 0 DFAERN COc1ccccc1NC1=CC(=O)N(Cc2ccccc2)C1=O ZINC000021945329 182299593 /nfs/dbraw/zinc/29/95/93/182299593.db2.gz XMNVXXGNRLNMNI-UHFFFAOYSA-N 0 0 308.337 2.560 10 0 DFAERN CCOC(=O)CCC(=O)N1CCC(Cc2ccccc2)CC1 ZINC000022312410 182316832 /nfs/dbraw/zinc/31/68/32/182316832.db2.gz XBDUDXIEEADDQI-UHFFFAOYSA-N 0 0 303.402 2.811 10 0 DFAERN C[C@H](NC(=O)c1cncc(Br)c1)c1ccncc1 ZINC000022621895 182328508 /nfs/dbraw/zinc/32/85/08/182328508.db2.gz AGKGPQUZLFYWEM-VIFPVBQESA-N 0 0 306.163 2.730 10 0 DFAERN Cc1ccc(CN2CCN(Cc3ccsc3)C[C@@H]2CCO)o1 ZINC000023358503 182357416 /nfs/dbraw/zinc/35/74/16/182357416.db2.gz YROBMPCYKNCJPT-INIZCTEOSA-N 0 0 320.458 2.718 10 0 DFAERN CCc1nccn1CC(=O)Nc1ccnn1C[C@@H]1CC=CCC1 ZINC000023505838 182362461 /nfs/dbraw/zinc/36/24/61/182362461.db2.gz XHUDPZGRXIXSNN-CQSZACIVSA-N 0 0 313.405 2.637 10 0 DFAERN Nn1c(=S)nncc1OCc1ccc(Cl)c(Cl)c1 ZINC000027788852 182491748 /nfs/dbraw/zinc/49/17/48/182491748.db2.gz VYMSWGZNPNRNPB-UHFFFAOYSA-N 0 0 303.174 2.607 10 0 DFAERN COc1ncccc1N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 ZINC000037070530 182865201 /nfs/dbraw/zinc/86/52/01/182865201.db2.gz GDJBAOCYTSJUBH-NSHDSACASA-N 0 0 306.387 2.667 10 0 DFAERN [NH3+][C@H](CCSCc1cc(F)ccc1Br)C(=O)[O-] ZINC000037736782 182921647 /nfs/dbraw/zinc/92/16/47/182921647.db2.gz BRSURMUKKAGBSP-SNVBAGLBSA-N 0 0 322.199 2.623 10 0 DFAERN C[C@](Nc1ccccc1Br)(C(N)=O)c1cccnc1 ZINC000037950959 182942188 /nfs/dbraw/zinc/94/21/88/182942188.db2.gz PJZIWDYMQWURMB-CQSZACIVSA-N 0 0 320.190 2.657 10 0 DFAERN CC[C@H](C)N[C@@H](C(N)=O)c1cc(Br)ccc1F ZINC000038064923 182984743 /nfs/dbraw/zinc/98/47/43/182984743.db2.gz DTJPHVAAAIGIRD-WRWORJQWSA-N 0 0 303.175 2.503 10 0 DFAERN CN(C[C@@H](O)CNC(=O)c1ccccc1Cl)c1ccccc1 ZINC000039206298 183014923 /nfs/dbraw/zinc/01/49/23/183014923.db2.gz MOJAPVMKZBMFTP-AWEZNQCLSA-N 0 0 318.804 2.567 10 0 DFAERN CCCC[C@@](N)(C(=O)OC)c1cccc(Br)c1 ZINC000039952005 183023789 /nfs/dbraw/zinc/02/37/89/183023789.db2.gz TWKJCVKXJNXQAT-ZDUSSCGKSA-N 0 0 300.196 2.966 10 0 DFAERN C[C@@H]1CN(C(=O)c2cc(N)c(Cl)c(Cl)c2)C[C@@H](C)O1 ZINC000040292420 183052261 /nfs/dbraw/zinc/05/22/61/183052261.db2.gz HTNXQQMSWWRTNJ-HTQZYQBOSA-N 0 0 303.189 2.825 10 0 DFAERN COCCNc1ncnc(Nc2cccc(Cl)c2C)c1N ZINC000040701597 183119676 /nfs/dbraw/zinc/11/96/76/183119676.db2.gz GOQWUJFFPOEKEF-UHFFFAOYSA-N 0 0 307.785 2.823 10 0 DFAERN Nc1c(NCc2ccc(Cl)cc2)ncnc1-n1ccnc1 ZINC000040784101 183134070 /nfs/dbraw/zinc/13/40/70/183134070.db2.gz UEPCURZHFWDXAA-UHFFFAOYSA-N 0 0 300.753 2.510 10 0 DFAERN CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1cc(N)cs1 ZINC000042289194 183249678 /nfs/dbraw/zinc/24/96/78/183249678.db2.gz YWAUFZSBTTYMMC-UHFFFAOYSA-N 0 0 316.835 2.804 10 0 DFAERN C[C@H](CN(C)C(=O)c1c(Cl)cccc1Cl)C(N)=S ZINC000042456429 183272838 /nfs/dbraw/zinc/27/28/38/183272838.db2.gz PVXFEBKYLMVHND-SSDOTTSWSA-N 0 0 305.230 2.988 10 0 DFAERN CCC(CC)N(CCO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000042515969 183279373 /nfs/dbraw/zinc/27/93/73/183279373.db2.gz ZYMHRYXRRFUDJQ-UHFFFAOYSA-N 0 0 305.827 2.512 10 0 DFAERN Cc1nc(Cl)sc1S(=O)(=O)N(CC1CC1)C(C)C ZINC000042590979 183288554 /nfs/dbraw/zinc/28/85/54/183288554.db2.gz ZDAWEZXWELALDY-UHFFFAOYSA-N 0 0 308.856 2.914 10 0 DFAERN Cc1ccc([C@H](C)NS(=O)(=O)c2cc(N)cs2)s1 ZINC000042598471 183289664 /nfs/dbraw/zinc/28/96/64/183289664.db2.gz LZCJFYPVSMDAJX-QMMMGPOBSA-N 0 0 302.446 2.740 10 0 DFAERN Cc1ccc(NC(=O)c2ccnc(N)c2)c(Br)c1 ZINC000050694129 183800424 /nfs/dbraw/zinc/80/04/24/183800424.db2.gz KZDVSNZJMHSYKT-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN C[C@H]1CCCC[C@H]1NC(=O)c1cc(Br)cnc1N ZINC000050699304 183800837 /nfs/dbraw/zinc/80/08/37/183800837.db2.gz FLHZBQSDNWEYBQ-GZMMTYOYSA-N 0 0 312.211 2.735 10 0 DFAERN O=C(/C=C/c1cccc(Cl)c1Cl)N1CC[C@@H](CO)C1 ZINC000051885220 183840315 /nfs/dbraw/zinc/84/03/15/183840315.db2.gz CXDBNBFJXUZHCC-ORAHPGNNSA-N 0 0 300.185 2.847 10 0 DFAERN COCCN[C@](C)(C(=O)OC)c1ccc(Cl)cc1Cl ZINC000053258296 183895758 /nfs/dbraw/zinc/89/57/58/183895758.db2.gz PMOXBXSMEJCKRK-ZDUSSCGKSA-N 0 0 306.189 2.618 10 0 DFAERN O=c1[nH]c(NCc2ccccc2C(F)(F)F)nc2c1CCC2 ZINC000057343050 184034155 /nfs/dbraw/zinc/03/41/55/184034155.db2.gz ZVEGQBKEWJODCD-UHFFFAOYSA-N 0 0 309.291 2.890 10 0 DFAERN O=c1[nH]c(Nc2ccc(OC(F)(F)F)cc2)nc2c1CCC2 ZINC000057343006 184034423 /nfs/dbraw/zinc/03/44/23/184034423.db2.gz IIPNJMSLLNNBQA-UHFFFAOYSA-N 0 0 311.263 2.901 10 0 DFAERN Nc1ccc(NC(=O)c2cc(F)cc(Br)c2)cn1 ZINC000061680592 184182589 /nfs/dbraw/zinc/18/25/89/184182589.db2.gz KANKMCAMRLJPRZ-UHFFFAOYSA-N 0 0 310.126 2.818 10 0 DFAERN COc1ccc(Cn2ccc(C)cc2=O)cc1Br ZINC000061909566 184194587 /nfs/dbraw/zinc/19/45/87/184194587.db2.gz OLPLOXDZEKKCTG-UHFFFAOYSA-N 0 0 308.175 2.976 10 0 DFAERN C[C@H](CCNS(=O)(=O)c1ccc(O)cc1)c1ccccc1 ZINC000061911558 184195418 /nfs/dbraw/zinc/19/54/18/184195418.db2.gz GTDYOQNAIKHRCP-CYBMUJFWSA-N 0 0 305.399 2.864 10 0 DFAERN C[C@@H]1CN(C(=O)c2cc(N)c(Cl)c(Cl)c2)CCCO1 ZINC000061913716 184195479 /nfs/dbraw/zinc/19/54/79/184195479.db2.gz JHXRKKQGMAVORF-MRVPVSSYSA-N 0 0 303.189 2.827 10 0 DFAERN Nc1cc(Br)cnc1N[C@@H](CO)c1ccccc1 ZINC000063000839 184265334 /nfs/dbraw/zinc/26/53/34/184265334.db2.gz XSUMQAVQHPTVPS-LBPRGKRZSA-N 0 0 308.179 2.572 10 0 DFAERN COC(=O)Cc1cc(OC(F)(F)F)ccc1OC(F)F ZINC000616576808 399486438 /nfs/dbraw/zinc/48/64/38/399486438.db2.gz QYBGTSIUMXZCNU-UHFFFAOYSA-N 0 0 300.179 2.902 10 0 DFAERN OCc1cc(OC(F)(F)F)ccc1I ZINC000616576895 399486571 /nfs/dbraw/zinc/48/65/71/399486571.db2.gz SPGINMJJXOQMAM-UHFFFAOYSA-N 0 0 318.032 2.682 10 0 DFAERN CS(=O)(=O)N1C[C@@H](c2ccc(F)cc2)Nc2ccccc21 ZINC000616584460 399487270 /nfs/dbraw/zinc/48/72/70/399487270.db2.gz QXXTUHCGBUUGLY-AWEZNQCLSA-N 0 0 306.362 2.759 10 0 DFAERN CC(=O)Nc1ccc([C@@H]2CN(C(N)=O)c3ccccc3N2)cc1 ZINC000616583728 399487373 /nfs/dbraw/zinc/48/73/73/399487373.db2.gz LLPNDICXRHFPDF-HNNXBMFYSA-N 0 0 310.357 2.697 10 0 DFAERN CO[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccccc1 ZINC000616593360 399487891 /nfs/dbraw/zinc/48/78/91/399487891.db2.gz HLWINUYNBSMAKC-INIZCTEOSA-N 0 0 303.383 2.801 10 0 DFAERN CS(=O)(=O)N1c2ccccc2CC[C@H]1c1ccccc1CO ZINC000616594430 399488025 /nfs/dbraw/zinc/48/80/25/399488025.db2.gz HMQBEGZOLCHVEA-KRWDZBQOSA-N 0 0 317.410 2.632 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCC[C@H](c2ccon2)C1 ZINC000616600930 399488384 /nfs/dbraw/zinc/48/83/84/399488384.db2.gz FJTDHXKYAPSIQP-ZDUSSCGKSA-N 0 0 306.387 2.633 10 0 DFAERN CS(=O)(=O)N1CCCC[C@@H](c2cccc3ncccc32)C1 ZINC000616605640 399489203 /nfs/dbraw/zinc/48/92/03/399489203.db2.gz RPAHRRAHPGKNHG-CYBMUJFWSA-N 0 0 304.415 2.764 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@H]1c1cnoc1 ZINC000616629414 399491666 /nfs/dbraw/zinc/49/16/66/399491666.db2.gz IPVAGRKSLLATDS-HNNXBMFYSA-N 0 0 306.387 2.981 10 0 DFAERN CS(=O)(=O)N1CCCC[C@H](c2cc3ccccc3cn2)C1 ZINC000616627701 399491694 /nfs/dbraw/zinc/49/16/94/399491694.db2.gz MVRMXIYCGWACDK-HNNXBMFYSA-N 0 0 304.415 2.764 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@H]1c1ccon1 ZINC000616626311 399491846 /nfs/dbraw/zinc/49/18/46/399491846.db2.gz DAEUTZGOSLONAV-HNNXBMFYSA-N 0 0 306.387 2.981 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@@H]1c1cn[nH]c1 ZINC000616625694 399491039 /nfs/dbraw/zinc/49/10/39/399491039.db2.gz VQKQVASFNGTRLF-OAHLLOKOSA-N 0 0 305.403 2.716 10 0 DFAERN CC(C)(C)OC(=O)N1CCN[C@@H](c2ccc3ccnnc3c2)C1 ZINC000616633487 399492710 /nfs/dbraw/zinc/49/27/10/399492710.db2.gz YMKOMGLQVQZCCL-OAHLLOKOSA-N 0 0 314.389 2.511 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCC[C@@H]1c1cccc(CO)c1 ZINC000616634454 399492970 /nfs/dbraw/zinc/49/29/70/399492970.db2.gz ZDJOIRJBTGFFTC-QGZVFWFLSA-N 0 0 317.410 2.705 10 0 DFAERN CCOC(=O)N1CCCO[C@H](c2cccc3nnccc32)C1 ZINC000616650621 399494132 /nfs/dbraw/zinc/49/41/32/399494132.db2.gz DXBFQIZSNUCPNV-HNNXBMFYSA-N 0 0 301.346 2.550 10 0 DFAERN CC(=O)N1CCO[C@H](c2ccc(NC(=O)OC(C)(C)C)cc2)C1 ZINC000616647281 399494286 /nfs/dbraw/zinc/49/42/86/399494286.db2.gz GJRLTHQLCZOVJQ-HNNXBMFYSA-N 0 0 320.389 2.953 10 0 DFAERN CC(C)(C)OC(=O)N1CCCO[C@H](c2ccc(CO)cc2)C1 ZINC000616652872 399495290 /nfs/dbraw/zinc/49/52/90/399495290.db2.gz QFGKCSZZKMIUFK-HNNXBMFYSA-N 0 0 307.390 2.877 10 0 DFAERN CCOC(=O)N1CCOCC[C@H]1c1ccc2ccnnc2c1 ZINC000616659411 399495663 /nfs/dbraw/zinc/49/56/63/399495663.db2.gz RQTHFGNWVURSGC-HNNXBMFYSA-N 0 0 301.346 2.550 10 0 DFAERN CCOC(=O)N1CCOC[C@@H](c2nccc3ccccc32)C1 ZINC000616661956 399495866 /nfs/dbraw/zinc/49/58/66/399495866.db2.gz WRMHOFDJIMCVIP-AWEZNQCLSA-N 0 0 300.358 2.807 10 0 DFAERN CC(C)(C)OC(=O)N1CCOCC[C@@H]1c1cccc(CO)c1 ZINC000616660601 399495973 /nfs/dbraw/zinc/49/59/73/399495973.db2.gz UVFLQESLZREIOU-OAHLLOKOSA-N 0 0 307.390 2.877 10 0 DFAERN O=S(=O)(c1ccccc1)N1c2ccccc2CC[C@H]1CCO ZINC000616670416 399496405 /nfs/dbraw/zinc/49/64/05/399496405.db2.gz TZNFDHSMZJQCOP-HNNXBMFYSA-N 0 0 317.410 2.579 10 0 DFAERN CS(=O)(=O)N1c2ccccc2CC[C@@H]1c1ccccc1N ZINC000616667657 399496448 /nfs/dbraw/zinc/49/64/48/399496448.db2.gz FGNSKDROCSVQIF-MRXNPFEDSA-N 0 0 302.399 2.722 10 0 DFAERN NC(=O)N1C[C@H](c2cnnc3ccccc32)Cc2ccccc21 ZINC000616672724 399496848 /nfs/dbraw/zinc/49/68/48/399496848.db2.gz JHGRWUYIQBDZFH-CYBMUJFWSA-N 0 0 304.353 2.855 10 0 DFAERN CS(=O)(=O)N1CCc2ccccc2[C@H]1c1ccc(F)cc1 ZINC000616678985 399497639 /nfs/dbraw/zinc/49/76/39/399497639.db2.gz ASZYUXSWDSXNKJ-MRXNPFEDSA-N 0 0 305.374 2.733 10 0 DFAERN CC(C)(C)OC(=O)NCC[C@H]1CCN(C(N)=O)c2ccccc21 ZINC000616675939 399497738 /nfs/dbraw/zinc/49/77/38/399497738.db2.gz NLFRTVRDOMFIQB-LBPRGKRZSA-N 0 0 319.405 2.974 10 0 DFAERN CS(=O)(=O)N1CC[C@H](c2cccc(N)c2)c2ccccc21 ZINC000616676593 399497855 /nfs/dbraw/zinc/49/78/55/399497855.db2.gz WFHAWMVEUNXDFP-CQSZACIVSA-N 0 0 302.399 2.570 10 0 DFAERN OCCN1C[C@@H](c2cc3ccccc3nn2)Nc2ccccc21 ZINC000616681069 399498127 /nfs/dbraw/zinc/49/81/27/399498127.db2.gz MCOQHJPYTBVRGT-KRWDZBQOSA-N 0 0 306.369 2.595 10 0 DFAERN CCOC(=O)[C@H]1CNc2ccccc2N1C(=O)OC(C)(C)C ZINC000616683893 399498177 /nfs/dbraw/zinc/49/81/77/399498177.db2.gz KHPWRYOVTCSNDY-CYBMUJFWSA-N 0 0 306.362 2.785 10 0 DFAERN CCN1C[C@H](S(=O)(=O)c2ccccc2)Nc2ccccc21 ZINC000616683148 399498297 /nfs/dbraw/zinc/49/82/97/399498297.db2.gz POEYRWPGTYDVSV-INIZCTEOSA-N 0 0 302.399 2.738 10 0 DFAERN NC(=O)N1C[C@@H](c2ccc3ccnnc3c2)Nc2ccccc21 ZINC000616692659 399500277 /nfs/dbraw/zinc/50/02/77/399500277.db2.gz KLJKDHZHLMJZQD-HNNXBMFYSA-N 0 0 305.341 2.682 10 0 DFAERN CC(=O)Nc1ccc([C@H]2CN(CCO)c3ccccc3N2)cc1 ZINC000616685700 399498821 /nfs/dbraw/zinc/49/88/21/399498821.db2.gz TWANCEBECALFNB-QGZVFWFLSA-N 0 0 311.385 2.611 10 0 DFAERN CNc1ccc([C@@H]2CNc3ccccc3N2S(C)(=O)=O)cc1 ZINC000616687193 399498839 /nfs/dbraw/zinc/49/88/39/399498839.db2.gz XEECSQLTFBXZAF-INIZCTEOSA-N 0 0 317.414 2.661 10 0 DFAERN COc1ccc([C@@H]2CNc3ccccc3N2S(C)(=O)=O)cc1 ZINC000616687188 399498880 /nfs/dbraw/zinc/49/88/80/399498880.db2.gz WSXORHWLOUOWQF-INIZCTEOSA-N 0 0 318.398 2.628 10 0 DFAERN CC(=O)Nc1cccc([C@H]2CNc3ccccc3N2C(N)=O)c1 ZINC000616686085 399498984 /nfs/dbraw/zinc/49/89/84/399498984.db2.gz WFVLPZYOHMXHAJ-MRXNPFEDSA-N 0 0 310.357 2.697 10 0 DFAERN CC(C)(C)OC(=O)N1C[C@@H](c2nc[nH]n2)Nc2ccccc21 ZINC000616689806 399499558 /nfs/dbraw/zinc/49/95/58/399499558.db2.gz GHOUPLLLDPNUOS-NSHDSACASA-N 0 0 301.350 2.713 10 0 DFAERN O=Cc1cnc2c(Br)c[nH]c(Br)c1-2 ZINC000014986226 285030990 /nfs/dbraw/zinc/03/09/90/285030990.db2.gz SGZSGNOYJFYUAK-UHFFFAOYSA-N 0 0 303.941 2.900 10 0 DFAERN C[C@@]12C[C@H](O)[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@H]1CCC2=O ZINC000256439304 257104613 /nfs/dbraw/zinc/10/46/13/257104613.db2.gz PIXFHVWJOVNKQK-GLJHOJIDSA-N 0 0 306.446 2.930 10 0 DFAERN Fc1cnc(N2C[C@@H]3CCC[C@@]3(COc3ccccn3)C2)nc1 ZINC000503716856 257210147 /nfs/dbraw/zinc/21/01/47/257210147.db2.gz ITGUNACMLANPQO-GUYCJALGSA-N 0 0 314.364 2.696 10 0 DFAERN CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@](O)(C(F)(F)F)C[C@H]2C1 ZINC000242592220 257259595 /nfs/dbraw/zinc/25/95/95/257259595.db2.gz OMVWOAHLWKRPRF-KWBADKCTSA-N 0 0 309.328 2.947 10 0 DFAERN COCC[C@H]1CCCCN(C(=O)C[C@H]2CCCCC(=O)N2)C1 ZINC000328672532 533317644 /nfs/dbraw/zinc/31/76/44/533317644.db2.gz OHYDDKMRBISPNO-HUUCEWRRSA-N 0 0 310.438 2.941 10 0 DFAERN CCCn1nc(C(=O)N2CCCc3cc(C)ccc32)ccc1=O ZINC000011782011 134499731 /nfs/dbraw/zinc/49/97/31/134499731.db2.gz PHVHXYTVAYOQJR-UHFFFAOYSA-N 0 0 311.385 2.555 10 0 DFAERN C[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2N(C)C1=O ZINC000012234402 134504397 /nfs/dbraw/zinc/50/43/97/134504397.db2.gz SDFFIYYVGVELCE-LLVKDONJSA-N 0 0 317.389 2.885 10 0 DFAERN C[C@@H]1CN(C(=O)C2CCN(c3ccccc3F)CC2)C[C@H](C)O1 ZINC000018077776 134532038 /nfs/dbraw/zinc/53/20/38/134532038.db2.gz NLKRUBPFLFDNGD-OKILXGFUSA-N 0 0 320.408 2.678 10 0 DFAERN Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCS2 ZINC000038051300 134705207 /nfs/dbraw/zinc/70/52/07/134705207.db2.gz KMPKAVXWMWSISL-UHFFFAOYSA-N 0 0 306.412 2.570 10 0 DFAERN Nc1nn(Cc2ccc(Br)o2)cc1Br ZINC000307240132 543063416 /nfs/dbraw/zinc/06/34/16/543063416.db2.gz PYIQQYQJLBANJB-UHFFFAOYSA-N 0 0 320.972 2.632 10 0 DFAERN CCOC(=O)CN(CC)C(=O)c1cc(Cl)cn1C(C)C ZINC000038017224 285749508 /nfs/dbraw/zinc/74/95/08/285749508.db2.gz IMWKUTKBSHMPQK-UHFFFAOYSA-N 0 0 300.786 2.748 10 0 DFAERN Cc1csc(C(C)(C)NC(=O)C[C@@H](C)N2CCCCC2=O)n1 ZINC000189037936 145807021 /nfs/dbraw/zinc/80/70/21/145807021.db2.gz WRDQLRIVGVTGRX-GFCCVEGCSA-N 0 0 323.462 2.594 10 0 DFAERN CCC1(O)CN(Cc2c(F)ccc(Br)c2F)C1 ZINC000230354813 146013997 /nfs/dbraw/zinc/01/39/97/146013997.db2.gz CIPRKVSQSVYNEK-UHFFFAOYSA-N 0 0 306.150 2.684 10 0 DFAERN Cc1ccccc1CCNC(=O)CN1CCCc2c(N)cccc21 ZINC000261707682 146263355 /nfs/dbraw/zinc/26/33/55/146263355.db2.gz DFKGHCIJMDWBQZ-UHFFFAOYSA-N 0 0 323.440 2.689 10 0 DFAERN Nc1cccc2c1CCCN2C(=O)CN1CCc2ccccc21 ZINC000261734754 146268366 /nfs/dbraw/zinc/26/83/66/146268366.db2.gz HQZOKBWKDZENSL-UHFFFAOYSA-N 0 0 307.397 2.611 10 0 DFAERN CCC[C@H]([NH2+]Cc1cc2c(cc1SC)OCCO2)C(=O)[O-] ZINC000262715962 146383856 /nfs/dbraw/zinc/38/38/56/146383856.db2.gz RTTBXNHAJAOQMB-NSHDSACASA-N 0 0 311.403 2.523 10 0 DFAERN Cc1ccc2n1CCN(S(=O)(=O)c1ccccc1F)[C@@H]2C ZINC000007217596 292387355 /nfs/dbraw/zinc/38/73/55/292387355.db2.gz WCQYDTUVQAQJBX-GFCCVEGCSA-N 0 0 308.378 2.701 10 0 DFAERN O=C(c1scnc1C1CC1)N1CCC[C@H]1Cn1ccnc1 ZINC000129291813 196036509 /nfs/dbraw/zinc/03/65/09/196036509.db2.gz AERUSBJXGVEVIK-LBPRGKRZSA-N 0 0 302.403 2.522 10 0 DFAERN CN(CC(=O)Nc1ccccc1)C(=O)c1cccc2c1CCCN2 ZINC000130187023 196084120 /nfs/dbraw/zinc/08/41/20/196084120.db2.gz JZJQOGFURHMAFD-UHFFFAOYSA-N 0 0 323.396 2.755 10 0 DFAERN Cc1ccc(S(=O)(=O)N2CCC(=O)c3ccccc3C2)cc1 ZINC000504737092 262504713 /nfs/dbraw/zinc/50/47/13/262504713.db2.gz PPPMRLNCMGMKOI-UHFFFAOYSA-N 0 0 315.394 2.772 10 0 DFAERN COc1ccc(C(=O)n2c(=O)oc3cc(Cl)ccc32)cc1 ZINC000000049896 425531446 /nfs/dbraw/zinc/53/14/46/425531446.db2.gz SDFIPZYMKHEFDC-UHFFFAOYSA-N 0 0 303.701 2.945 10 0 DFAERN CCSc1nnc(N)n1CC(=O)Nc1c(C)cc(C)cc1C ZINC000001922571 425589474 /nfs/dbraw/zinc/58/94/74/425589474.db2.gz KATVTOGKCRTCQC-UHFFFAOYSA-N 0 0 319.434 2.536 10 0 DFAERN Cc1c(C(=O)Oc2ccc(F)cc2)sc2ncn(C)c(=O)c12 ZINC000002919927 425607121 /nfs/dbraw/zinc/60/71/21/425607121.db2.gz QAYZGRLDTAAWOG-UHFFFAOYSA-N 0 0 318.329 2.662 10 0 DFAERN Cc1cccc(OCCn2c3ccc(C)cc3c(=O)oc2=O)c1 ZINC000008731244 425674621 /nfs/dbraw/zinc/67/46/21/425674621.db2.gz FWHAOZIJTMPBPK-UHFFFAOYSA-N 0 0 311.337 2.651 10 0 DFAERN Cc1ccc(N2C(=O)N(C)c3ccccc3S2(=O)=O)cc1 ZINC000006918407 425631972 /nfs/dbraw/zinc/63/19/72/425631972.db2.gz HXYHGDBNQCPSAR-UHFFFAOYSA-N 0 0 302.355 2.760 10 0 DFAERN Nc1ccc2nc(C(F)(F)F)n(-c3cccc(O)c3)c(=O)c2c1 ZINC000011848880 425714301 /nfs/dbraw/zinc/71/43/01/425714301.db2.gz LNDOITJEIFSZGA-UHFFFAOYSA-N 0 0 321.258 2.692 10 0 DFAERN CC[C@@H](C)N(C(=O)Nc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000012175975 425720551 /nfs/dbraw/zinc/72/05/51/425720551.db2.gz RLPWUUYWXAZZQJ-TZMCWYRMSA-N 0 0 310.419 2.506 10 0 DFAERN COC(=O)CCCCCCC[C@H](O)[C@H](O)CCCCCCO ZINC000014810857 425773811 /nfs/dbraw/zinc/77/38/11/425773811.db2.gz RPJKCXYNOLKCID-JKSUJKDBSA-N 0 0 318.454 2.555 10 0 DFAERN COc1cc(-c2cc3c([nH]2)[nH]ccc3=O)cc(OC)c1OC ZINC000021300948 425795360 /nfs/dbraw/zinc/79/53/60/425795360.db2.gz JZWSUWNGPYUHJT-UHFFFAOYSA-N 0 0 300.314 2.549 10 0 DFAERN COc1ccc(N2CCN(C(=O)c3ccccc3)[C@H](C)C2=O)cc1 ZINC000037287894 425847617 /nfs/dbraw/zinc/84/76/17/425847617.db2.gz GGGRSNSVSGGFPN-CQSZACIVSA-N 0 0 324.380 2.573 10 0 DFAERN Cc1nc(C[C@@H]2CCCN(C(=O)N[C@@H]3CC[C@H](C)C3)C2)no1 ZINC000333006990 268369082 /nfs/dbraw/zinc/36/90/82/268369082.db2.gz AGIDKQIYVYDOMF-FPMFFAJLSA-N 0 0 306.410 2.531 10 0 DFAERN C[C@@H]1CCCN(c2nnc([C@@H]3CCCO3)n2C[C@H]2CCCO2)C1 ZINC000333050733 268371142 /nfs/dbraw/zinc/37/11/42/268371142.db2.gz BZTIXXGEDBSNTN-KFWWJZLASA-N 0 0 320.437 2.545 10 0 DFAERN Cc1nc2c(nccc2C(=O)NCCOC2CCCCCC2)[nH]1 ZINC000333187974 268380893 /nfs/dbraw/zinc/38/08/93/268380893.db2.gz UUERSIBCQOTNFQ-UHFFFAOYSA-N 0 0 316.405 2.736 10 0 DFAERN CC(C)c1nn(C)cc1NC(=O)N1C[C@@]2(CCCO2)[C@@H]1C(C)C ZINC000333239830 268385073 /nfs/dbraw/zinc/38/50/73/268385073.db2.gz ZOMJRZZATCWVSH-RDJZCZTQSA-N 0 0 320.437 2.965 10 0 DFAERN COCCN(C(=O)c1ccnc2[nH]c(C)nc21)[C@@H]1CCC[C@H]1C ZINC000333237535 268385169 /nfs/dbraw/zinc/38/51/69/268385169.db2.gz HXQGSYWJOXUZJZ-BXUZGUMPSA-N 0 0 316.405 2.544 10 0 DFAERN COCC1(C)CCN(c2nnc([C@@H]3CCCO3)n2C(C)C)CC1 ZINC000333235751 268385317 /nfs/dbraw/zinc/38/53/17/268385317.db2.gz PEKVKDQGMFCMQP-AWEZNQCLSA-N 0 0 322.453 2.963 10 0 DFAERN CC(C)n1c([C@H]2CCCCO2)nnc1N1CCOC2(CCC2)C1 ZINC000333260287 268387118 /nfs/dbraw/zinc/38/71/18/268387118.db2.gz UKAPFZGAGUBCHS-CQSZACIVSA-N 0 0 320.437 2.860 10 0 DFAERN CCCN(C[C@H]1CCCCO1)C(=O)c1ccnc2[nH]c(C)nc21 ZINC000333262817 268387216 /nfs/dbraw/zinc/38/72/16/268387216.db2.gz MJCIUXHEDHLBSI-CYBMUJFWSA-N 0 0 316.405 2.688 10 0 DFAERN CC[C@H]1CO[C@H](C)CN1C(=O)NC1CCC2(CCOCC2)CC1 ZINC000333272204 268387821 /nfs/dbraw/zinc/38/78/21/268387821.db2.gz HLHNMTGAECXRCU-ZBFHGGJFSA-N 0 0 324.465 2.935 10 0 DFAERN CC[C@H]1CN(c2nnc([C@H]3CCCCO3)n2C(C)C)CCO1 ZINC000333277972 268388640 /nfs/dbraw/zinc/38/86/40/268388640.db2.gz XHKQYAZPXJWAOG-UONOGXRCSA-N 0 0 308.426 2.716 10 0 DFAERN CCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)N[C@@H]1CC[C@H](C)C1 ZINC000333356512 268393748 /nfs/dbraw/zinc/39/37/48/268393748.db2.gz SPHJQBMHWBYJLE-XGUBFFRZSA-N 0 0 320.437 2.611 10 0 DFAERN CC(C)[C@@H]1N(C(=O)NC[C@H]2CCO[C@H]2C(C)C)C[C@]12CCCO2 ZINC000333566507 268404489 /nfs/dbraw/zinc/40/44/89/268404489.db2.gz HWEATYDGCWXKGN-MUQADHOPSA-N 0 0 324.465 2.647 10 0 DFAERN Cc1nnc([C@H](C)NC(=O)N2C[C@@]3(CCCO3)[C@H]2C(C)C)s1 ZINC000333598046 268406414 /nfs/dbraw/zinc/40/64/14/268406414.db2.gz MCYYBTKRDUNUIT-NVBFEUDRSA-N 0 0 324.450 2.507 10 0 DFAERN COc1ccc(C(C)(C)CO)cc1I ZINC000116382961 426187131 /nfs/dbraw/zinc/18/71/31/426187131.db2.gz JSLLCPOLEQOVHM-UHFFFAOYSA-N 0 0 306.143 2.570 10 0 DFAERN CCCC(CCC)N1Cc2c(cc(N)cc2C(=O)OC)C1=O ZINC000089211147 426282577 /nfs/dbraw/zinc/28/25/77/426282577.db2.gz BQZRPYJLMNTWMF-UHFFFAOYSA-N 0 0 304.390 2.980 10 0 DFAERN CC(C)CCC(=O)N1CC[C@@H](c2nc3ccncc3n2C)C1 ZINC000096125122 426400975 /nfs/dbraw/zinc/40/09/75/426400975.db2.gz XXOZSJVIQFWSEP-CYBMUJFWSA-N 0 0 300.406 2.720 10 0 DFAERN CN(c1ccnc(Cl)n1)[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000095074189 426362294 /nfs/dbraw/zinc/36/22/94/426362294.db2.gz KCORFBVKPRLOFF-JTQLQIEISA-N 0 0 312.801 2.576 10 0 DFAERN CSc1nccc(NC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)n1 ZINC000095076718 426363033 /nfs/dbraw/zinc/36/30/33/426363033.db2.gz TYVWUVIDTRNWAW-NSHDSACASA-N 0 0 324.450 2.867 10 0 DFAERN CN(Cc1cnccn1)C[C@H]1CCCCN1C(=O)OC(C)(C)C ZINC000095075073 426363289 /nfs/dbraw/zinc/36/32/89/426363289.db2.gz NLOQJTNPYWMMBO-OAHLLOKOSA-N 0 0 320.437 2.698 10 0 DFAERN CN(CC(=O)c1ccco1)C[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000095075334 426363487 /nfs/dbraw/zinc/36/34/87/426363487.db2.gz JMQRZBNMDUROAD-ZDUSSCGKSA-N 0 0 322.405 2.794 10 0 DFAERN CN(CC(=O)c1ccco1)C[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000095075481 426363545 /nfs/dbraw/zinc/36/35/45/426363545.db2.gz NTPIIYZADIAANB-CYBMUJFWSA-N 0 0 322.405 2.651 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1COc1nc2cccnc2[nH]1 ZINC000095085921 426364133 /nfs/dbraw/zinc/36/41/33/426364133.db2.gz CWIQRIDLWCYTJP-LLVKDONJSA-N 0 0 318.377 2.736 10 0 DFAERN CC(C)(C)OC(=O)NC[C@H]1CCCCN1CC(=O)c1ccc[nH]1 ZINC000095087407 426364175 /nfs/dbraw/zinc/36/41/75/426364175.db2.gz LYRWVFNBJHFBDC-CYBMUJFWSA-N 0 0 321.421 2.577 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](CNc2ncccc2O)C1 ZINC000095085269 426364228 /nfs/dbraw/zinc/36/42/28/426364228.db2.gz AFSXRSWBXCUKRN-LBPRGKRZSA-N 0 0 307.394 2.846 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](COCC(=O)c2ccccn2)C1 ZINC000095084141 426364492 /nfs/dbraw/zinc/36/44/92/426364492.db2.gz NUHXEPJPDZJFLW-CYBMUJFWSA-N 0 0 320.389 2.538 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1C[S@](=O)Cc1ccncc1 ZINC000095086131 426364550 /nfs/dbraw/zinc/36/45/50/426364550.db2.gz NRMRQVREJJJRIQ-PEBXRYMYSA-N 0 0 324.446 2.730 10 0 DFAERN CC(C)(C)OC(=O)N1CCCC[C@@H]1CNCC(=O)c1ccco1 ZINC000095086516 426364560 /nfs/dbraw/zinc/36/45/60/426364560.db2.gz SJJRKMLWJRWIGU-CYBMUJFWSA-N 0 0 322.405 2.842 10 0 DFAERN C[C@H](OC[C@@H]1CCCN1C(=O)OC(C)(C)C)c1cnccn1 ZINC000095089397 426365122 /nfs/dbraw/zinc/36/51/22/426365122.db2.gz BMQXTPQIESHPQZ-STQMWFEESA-N 0 0 307.394 2.954 10 0 DFAERN Cc1ccc([S@](=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1 ZINC000095090109 426365903 /nfs/dbraw/zinc/36/59/03/426365903.db2.gz GRTIHEXKOHWASJ-XMHCIUCPSA-N 0 0 324.446 2.897 10 0 DFAERN Cc1cc(C(=O)c2c[nH]c3ncc(Br)cc23)no1 ZINC000095938266 426375424 /nfs/dbraw/zinc/37/54/24/426375424.db2.gz OFLYPOXCCFCOHX-UHFFFAOYSA-N 0 0 306.119 2.853 10 0 DFAERN Cc1noc(C)c1-c1ccc2[nH]c(C(=O)C(N)=O)c(C)c2c1C ZINC000095934426 426375428 /nfs/dbraw/zinc/37/54/28/426375428.db2.gz NKARACLFSYYTFN-UHFFFAOYSA-N 0 0 311.341 2.725 10 0 DFAERN O=C(Nc1ccc(NC2CCOCC2)cc1)[C@@H]1CCCCO1 ZINC000153507913 426388304 /nfs/dbraw/zinc/38/83/04/426388304.db2.gz YFILVQOPBPPUEI-INIZCTEOSA-N 0 0 304.390 2.785 10 0 DFAERN C[C@H](NC(=O)[C@H](C)OC1CCCCCC1)C(=O)N1CCCCC1 ZINC000154238839 426431211 /nfs/dbraw/zinc/43/12/11/426431211.db2.gz BGQMZWCRXRINHN-GJZGRUSLSA-N 0 0 324.465 2.632 10 0 DFAERN C/C=C\C=C/C(=O)Nc1ccc(OC)c(N2CCCC2=O)c1 ZINC000098007479 426475456 /nfs/dbraw/zinc/47/54/56/426475456.db2.gz WAQQHLOTWAQDMK-MRWCJKGFSA-N 0 0 300.358 2.893 10 0 DFAERN CCc1c(C)[nH]c2cc(-c3cc(OC)cc(OC)c3)nn2c1=O ZINC000100255113 426481684 /nfs/dbraw/zinc/48/16/84/426481684.db2.gz GUMXUSUNLLBGLT-UHFFFAOYSA-N 0 0 313.357 2.990 10 0 DFAERN C=CC(=O)OC[C@@H]1[C@@H]2C[C@H]([C@@H]1COC(=O)C=C)[C@H]1CCC[C@H]21 ZINC000196293609 426542669 /nfs/dbraw/zinc/54/26/69/426542669.db2.gz PHBAKVPDAOWHDH-WGGGBPLMSA-N 0 0 304.386 2.743 10 0 DFAERN NC(=O)c1ccc(OCc2cccnc2)c(Br)c1 ZINC000226321207 426620557 /nfs/dbraw/zinc/62/05/57/426620557.db2.gz ZVHWEPNPOSEUSJ-UHFFFAOYSA-N 0 0 307.147 2.522 10 0 DFAERN NC(=O)C[S@@](=O)Cc1ccc(-c2ccccc2Cl)cc1 ZINC000219725461 426573967 /nfs/dbraw/zinc/57/39/67/426573967.db2.gz CCAPXOBESAXWSE-FQEVSTJZSA-N 0 0 307.802 2.741 10 0 DFAERN Ic1ccccc1O[C@H]1CCCOC1 ZINC000224859789 426595529 /nfs/dbraw/zinc/59/55/29/426595529.db2.gz YPRIFGSOHRIJQX-VIFPVBQESA-N 0 0 304.127 2.849 10 0 DFAERN Ic1cccc(O[C@@H]2CCCOC2)c1 ZINC000224859643 426595653 /nfs/dbraw/zinc/59/56/53/426595653.db2.gz BHIAWYQGWPIZSU-LLVKDONJSA-N 0 0 304.127 2.849 10 0 DFAERN CCC(=O)Nc1cc2sc(N)nc2c(Br)c1 ZINC000226308772 426618167 /nfs/dbraw/zinc/61/81/67/426618167.db2.gz MTRAAWJQOFZCJQ-UHFFFAOYSA-N 0 0 300.181 2.990 10 0 DFAERN C[C@@H]1CN(C(=O)c2ccc(-c3ccc(N)cc3)o2)C[C@H](C)O1 ZINC000226301559 426618318 /nfs/dbraw/zinc/61/83/18/426618318.db2.gz OHDUQQHKKHPVHK-TXEJJXNPSA-N 0 0 300.358 2.778 10 0 DFAERN C[C@@H]1CCCC[C@H]1CNC(=O)N1CCC[C@H]1Cn1ccnc1 ZINC000246507254 426841610 /nfs/dbraw/zinc/84/16/10/426841610.db2.gz CIZYHXPKHHBFKF-PMPSAXMXSA-N 0 0 304.438 2.883 10 0 DFAERN C[C@H]1CN(S(=O)(=O)c2cnc3ccc(F)cc3c2)C[C@@H]1C ZINC000329225375 271370540 /nfs/dbraw/zinc/37/05/40/271370540.db2.gz DASYHJCONPQHQM-QWRGUYRKSA-N 0 0 308.378 2.650 10 0 DFAERN C[C@@H]1CCc2nc(NC(=O)N[C@@H]3C[C@@H]4OCCC[C@H]34)sc2C1 ZINC000333436477 271373826 /nfs/dbraw/zinc/37/38/26/271373826.db2.gz KTSRPSOMYSGEPN-WFFHOREQSA-N 0 0 321.446 2.957 10 0 DFAERN CC(C)n1c([C@H]2COCCO2)nnc1N1CCCC[C@@H](C)C1 ZINC000333694136 271385806 /nfs/dbraw/zinc/38/58/06/271385806.db2.gz MXOJUGBDYBBEMX-ZIAGYGMSSA-N 0 0 308.426 2.573 10 0 DFAERN COc1ccc([C@@]2(C)N(O)[C@@H](C)C(c3ccccc3)=[N+]2[O-])cc1 ZINC000253394058 427200963 /nfs/dbraw/zinc/20/09/63/427200963.db2.gz VGNXZUJVFSLWTM-UGSOOPFHSA-N 0 0 313.377 2.852 10 0 DFAERN Cc1noc(C)c1-c1cccc(C(=O)NCC2(C)COC2)c1 ZINC000299774218 427767682 /nfs/dbraw/zinc/76/76/82/427767682.db2.gz FAPYMOWDGKGCPI-UHFFFAOYSA-N 0 0 300.358 2.725 10 0 DFAERN CN1CCN(C2=Nc3ccccc3Nc3ccc(O)cc32)CC1 ZINC000013775874 273896740 /nfs/dbraw/zinc/89/67/40/273896740.db2.gz KBSRARKSRVWNEC-UHFFFAOYSA-N 0 0 308.385 2.775 10 0 DFAERN Brc1n[nH]c2cc(I)ccc12 ZINC000014983499 275378582 /nfs/dbraw/zinc/37/85/82/275378582.db2.gz XILHFBUJIZYJRZ-UHFFFAOYSA-N 0 0 322.931 2.930 10 0 DFAERN N#Cc1c(C=O)cc(I)cc1C(F)F ZINC000575642673 430087762 /nfs/dbraw/zinc/08/77/62/430087762.db2.gz GZAMRELONXKGMX-UHFFFAOYSA-N 0 0 307.037 2.913 10 0 DFAERN COc1cc(O)cc(I)c1OC(F)F ZINC000575662154 430088283 /nfs/dbraw/zinc/08/82/83/430088283.db2.gz RTVYGUWKQPFCHV-UHFFFAOYSA-N 0 0 316.041 2.607 10 0 DFAERN COc1c(I)cc(O)cc1OC(F)F ZINC000575661832 430088622 /nfs/dbraw/zinc/08/86/22/430088622.db2.gz MYZPXBUCICNNGA-UHFFFAOYSA-N 0 0 316.041 2.607 10 0 DFAERN Oc1cc(F)c(I)c(OC(F)F)c1 ZINC000575660648 430088716 /nfs/dbraw/zinc/08/87/16/430088716.db2.gz WDQIHYFETSAYHR-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN COc1cc(O)c(OC(F)F)cc1I ZINC000575662148 430089255 /nfs/dbraw/zinc/08/92/55/430089255.db2.gz RPLKLPPETYUAPO-UHFFFAOYSA-N 0 0 316.041 2.607 10 0 DFAERN OCc1c(I)ccc(F)c1OC(F)F ZINC000575659911 430089261 /nfs/dbraw/zinc/08/92/61/430089261.db2.gz VNAUXCDOBVHEMY-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN Cc1ccc(OC(F)F)c(I)c1O ZINC000575664043 430090466 /nfs/dbraw/zinc/09/04/66/430090466.db2.gz UDDBPAMLFXEQJS-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN Cc1cc(OC(F)F)c(I)cc1CO ZINC000575663812 430090625 /nfs/dbraw/zinc/09/06/25/430090625.db2.gz NIEBMGOURYWDQS-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN COc1c(I)cc(CO)cc1C(F)F ZINC000575670463 430091343 /nfs/dbraw/zinc/09/13/43/430091343.db2.gz GWJUDVQBXWOTDO-UHFFFAOYSA-N 0 0 314.069 2.730 10 0 DFAERN NS(=O)(=O)c1cc(Cl)cc(Br)c1C(F)F ZINC000575677545 430091396 /nfs/dbraw/zinc/09/13/96/430091396.db2.gz UNCVSQDMVDHTFJ-UHFFFAOYSA-N 0 0 320.542 2.688 10 0 DFAERN COc1cc(O)cc(C(F)F)c1I ZINC000575669569 430091461 /nfs/dbraw/zinc/09/14/61/430091461.db2.gz COLJZCTVBPBUGP-UHFFFAOYSA-N 0 0 300.042 2.943 10 0 DFAERN NC(=O)c1cc(OC(F)(F)F)c(Br)cc1F ZINC000575687841 430092330 /nfs/dbraw/zinc/09/23/30/430092330.db2.gz NKJYCNDBSBTDQA-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN CCOc1cc(CC)cc(CO)c1I ZINC000575694433 430092923 /nfs/dbraw/zinc/09/29/23/430092923.db2.gz FIJWWCAETREPKW-UHFFFAOYSA-N 0 0 306.143 2.745 10 0 DFAERN CCc1cc(Br)c(C(N)=O)cc1Br ZINC000575694140 430093272 /nfs/dbraw/zinc/09/32/72/430093272.db2.gz JHDZQTKKLFKYHG-UHFFFAOYSA-N 0 0 306.985 2.873 10 0 DFAERN CCOC(=O)Cc1cc(O)cc(OCC)c1Br ZINC000575700156 430093851 /nfs/dbraw/zinc/09/38/51/430093851.db2.gz QWLMAYGSAZJEDE-UHFFFAOYSA-N 0 0 303.152 2.659 10 0 DFAERN CCc1c(SC)cc(I)cc1C(N)=O ZINC000575704709 430095238 /nfs/dbraw/zinc/09/52/38/430095238.db2.gz AZDRLZWERNWBMO-UHFFFAOYSA-N 0 0 321.183 2.674 10 0 DFAERN COC(=O)c1cc(OC)c(OC(F)F)cc1Br ZINC000575709898 430095422 /nfs/dbraw/zinc/09/54/22/430095422.db2.gz CMTGYSYJYOLQJK-UHFFFAOYSA-N 0 0 311.078 2.846 10 0 DFAERN CCOC(=O)Cc1cc(OC(F)F)c(N)c(C(F)(F)F)c1 ZINC000575723984 430097148 /nfs/dbraw/zinc/09/71/48/430097148.db2.gz NCSCRFJNYSTMEZ-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN CCOC(=O)Cc1cc(N)c(OC(F)F)c(C(F)(F)F)c1 ZINC000575723951 430097395 /nfs/dbraw/zinc/09/73/95/430097395.db2.gz LOBOHURNVANKGX-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN COC(=O)Cc1c(C)ccc(Cl)c1I ZINC000575713052 430097530 /nfs/dbraw/zinc/09/75/30/430097530.db2.gz NTBFKCAVOLKLBB-UHFFFAOYSA-N 0 0 324.545 2.969 10 0 DFAERN COC(=O)Cc1c(Br)ccc(N)c1Br ZINC000575728132 430098258 /nfs/dbraw/zinc/09/82/58/430098258.db2.gz AXDVBBLAXBLBBO-UHFFFAOYSA-N 0 0 322.984 2.509 10 0 DFAERN COC(=O)c1c(N)c(OC(F)(F)F)ccc1OC(F)F ZINC000575730833 430098550 /nfs/dbraw/zinc/09/85/50/430098550.db2.gz WCWHYNZXLLVLAY-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN COC(=O)c1cc(OC(F)F)cc(OC(F)(F)F)c1N ZINC000575730568 430098718 /nfs/dbraw/zinc/09/87/18/430098718.db2.gz UJOIQUYHXFBDKY-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN CC(C)C[C@@]1(c2ccc(Br)cc2)NC(=O)NC1=O ZINC000575310428 430076134 /nfs/dbraw/zinc/07/61/34/430076134.db2.gz XQFLWMSIAATUBA-ZDUSSCGKSA-N 0 0 311.179 2.530 10 0 DFAERN CCN1C(=O)CC[C@]2(C(=O)NCc3ccc(C)o3)CCCC=C12 ZINC000575317055 430078769 /nfs/dbraw/zinc/07/87/69/430078769.db2.gz QSZODSSONMTLDT-GOSISDBHSA-N 0 0 316.401 2.901 10 0 DFAERN Cc1cnc(CCNS(=O)(=O)c2ccccc2C)n1C(C)C ZINC000575317383 430078779 /nfs/dbraw/zinc/07/87/79/430078779.db2.gz HPKZTVSMYIJFIU-UHFFFAOYSA-N 0 0 321.446 2.602 10 0 DFAERN COC(=O)Cc1cc(C(F)(F)F)c(N)cc1Br ZINC000575379952 430079683 /nfs/dbraw/zinc/07/96/83/430079683.db2.gz NPRVSKOFNRTKEE-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN COC(=O)c1cc(N)c(OC(F)(F)F)c(Br)c1 ZINC000575380912 430079727 /nfs/dbraw/zinc/07/97/27/430079727.db2.gz JSOWWOWWCXFILD-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN COC(=O)Cc1cc(OC(F)(F)F)c(N)c(C(F)(F)F)c1 ZINC000575638493 430086967 /nfs/dbraw/zinc/08/69/67/430086967.db2.gz UHRROGYZNBLKFG-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN CCOc1c(C#N)cc(I)cc1OC ZINC000575646150 430087052 /nfs/dbraw/zinc/08/70/52/430087052.db2.gz LTOZACQZUGKJKR-UHFFFAOYSA-N 0 0 303.099 2.570 10 0 DFAERN CCOc1cc(C#N)c(C(C)=O)cc1I ZINC000575644878 430087228 /nfs/dbraw/zinc/08/72/28/430087228.db2.gz JTLKQIHVZBXKJY-UHFFFAOYSA-N 0 0 315.110 2.764 10 0 DFAERN COC(=O)Cc1cc(N)c(OC(F)(F)F)c(C(F)(F)F)c1 ZINC000575637555 430087241 /nfs/dbraw/zinc/08/72/41/430087241.db2.gz DOJAFJIIIMZMLL-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1ncccc1O2 ZINC000066054679 277181886 /nfs/dbraw/zinc/18/18/86/277181886.db2.gz FAAPLOBZDDRWTF-UHFFFAOYSA-N 0 0 318.373 2.817 10 0 DFAERN CC(C)(C)OC(=O)n1c(=O)[nH]c2ccc(Br)cc21 ZINC000072232963 277209257 /nfs/dbraw/zinc/20/92/57/277209257.db2.gz RJGRJBMPQWSZKL-UHFFFAOYSA-N 0 0 313.151 2.875 10 0 DFAERN CC(C)CC(=O)N1[C@H](C(=O)NC(C)C)CO[C@]12CCC[C@H](C)C2 ZINC000006776783 278716778 /nfs/dbraw/zinc/71/67/78/278716778.db2.gz CTFGFLNTAYZQOA-MPGHIAIKSA-N 0 0 324.465 2.691 10 0 DFAERN CC(C)Cn1cc(C[N@H+]2[C@H](C(=O)[O-])C[C@H]3CCCC[C@@H]32)cn1 ZINC000263494074 279257798 /nfs/dbraw/zinc/25/77/98/279257798.db2.gz JEBMSHWNTUSYCA-PMPSAXMXSA-N 0 0 305.422 2.757 10 0 DFAERN N[C@@H](c1cccc(I)c1)C(F)(F)F ZINC000072195994 295296038 /nfs/dbraw/zinc/29/60/38/295296038.db2.gz BEGKEUVSRWPYRT-ZETCQYMHSA-N 0 0 301.049 2.853 10 0 DFAERN O[C@H]1Cc2ncc(Br)cc2N(Cc2ccccc2)C1 ZINC000584615851 337372848 /nfs/dbraw/zinc/37/28/48/337372848.db2.gz LPIBYBVLXZXVMT-ZDUSSCGKSA-N 0 0 319.202 2.768 10 0 DFAERN O[C@@H]1Cc2ncc(Br)cc2N(Cc2ccccc2)C1 ZINC000584615850 337372964 /nfs/dbraw/zinc/37/29/64/337372964.db2.gz LPIBYBVLXZXVMT-CYBMUJFWSA-N 0 0 319.202 2.768 10 0 DFAERN CN(C)C1[C@H](c2ccccc2)S(=O)(=O)[C@H]1c1ccccc1 ZINC000584635027 337374683 /nfs/dbraw/zinc/37/46/83/337374683.db2.gz IDPZGHWBTUTIRS-IRXDYDNUSA-N 0 0 301.411 2.828 10 0 DFAERN Cc1cc(C)c(I)c(C(=O)N(C)C)c1 ZINC000584625527 337375514 /nfs/dbraw/zinc/37/55/14/337375514.db2.gz SHDBMVPHZZUQOK-UHFFFAOYSA-N 0 0 303.143 2.610 10 0 DFAERN CCOC(=O)/C=C/c1cnc(Cl)c(Br)c1N ZINC000584627610 337376204 /nfs/dbraw/zinc/37/62/04/337376204.db2.gz WTJUCDFTJJFPGS-ONEGZZNKSA-N 0 0 305.559 2.656 10 0 DFAERN CCOC(=O)[C@H](Cc1ccc(Cl)nc1)C(=O)C(F)(F)F ZINC000584633989 337377655 /nfs/dbraw/zinc/37/76/55/337377655.db2.gz VUKKBIMMGMIURO-MRVPVSSYSA-N 0 0 309.671 2.588 10 0 DFAERN O=c1ssc(SC(=S)N2CCOCC2)c1Cl ZINC000584659025 337378162 /nfs/dbraw/zinc/37/81/62/337378162.db2.gz RPTMYJMYTOTGME-UHFFFAOYSA-N 0 0 313.878 2.532 10 0 DFAERN CCOC(=O)c1cc(OC(F)(F)F)c(C=O)c(Cl)c1N ZINC000584645545 337380297 /nfs/dbraw/zinc/38/02/97/337380297.db2.gz YRSQQUUNKAEHTP-UHFFFAOYSA-N 0 0 311.643 2.810 10 0 DFAERN NC(=O)c1cnc2cncc(-c3cccc(C(F)(F)F)c3)c2n1 ZINC000584649844 337380607 /nfs/dbraw/zinc/38/06/07/337380607.db2.gz QMQMVVOFEZOPQX-UHFFFAOYSA-N 0 0 318.258 2.810 10 0 DFAERN CCC[C@@H](Oc1ccccc1OCC(=O)OCC)C(=O)OCC ZINC000584651490 337380991 /nfs/dbraw/zinc/38/09/91/337380991.db2.gz XWZIVEYTYXFFQG-OAHLLOKOSA-N 0 0 324.373 2.739 10 0 DFAERN O=C(C[C@@H]1CCCCNC1=O)N1CCC[C@H]1C1CCOCC1 ZINC000329366088 534687436 /nfs/dbraw/zinc/68/74/36/534687436.db2.gz GTNCNTYDCTVLBB-GJZGRUSLSA-N 0 0 308.422 2.551 10 0 DFAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CC[C@@H](Nc2ccccc2)C1 ZINC000328677467 534687510 /nfs/dbraw/zinc/68/75/10/534687510.db2.gz SEIAXVIGYGYILK-JKSUJKDBSA-N 0 0 315.417 2.989 10 0 DFAERN O=C(c1cnn2ccncc12)N1CCCC[C@@H]1c1nccs1 ZINC000189150394 526893635 /nfs/dbraw/zinc/89/36/35/526893635.db2.gz UYOILLFAMHGZCT-GFCCVEGCSA-N 0 0 313.386 2.553 10 0 DFAERN CC(C)(C)n1nnnc1SCc1nc2cccnc2s1 ZINC000328913001 526947533 /nfs/dbraw/zinc/94/75/33/526947533.db2.gz PGINCQDIARRORP-UHFFFAOYSA-N 0 0 306.420 2.725 10 0 DFAERN CC(C)(c1nc(Cc2nnc3n2CCCCC3)no1)C(F)F ZINC000329750032 527380173 /nfs/dbraw/zinc/38/01/73/527380173.db2.gz HWRAZGAVXLYZBO-UHFFFAOYSA-N 0 0 311.336 2.521 10 0 DFAERN COc1c2c(cc3occ(-c4ccccc4O)c(=O)c31)OCO2 ZINC000000899099 560179316 /nfs/dbraw/zinc/17/93/16/560179316.db2.gz NDVRQFZUJRMKKP-UHFFFAOYSA-N 0 0 312.277 2.903 10 0 in-vitro DFAERN COc1cc(O)c2c(=O)c(O)c(-c3ccccc3)oc2c1OC ZINC000014757327 571722656 /nfs/dbraw/zinc/72/26/56/571722656.db2.gz CILMBWBPHLLNEH-UHFFFAOYSA-N 0 0 314.293 2.888 10 0 endogenous,in-man DFAERN O=C([O-])C[C@H]1CCC[N@H+](Cc2cnn(Cc3ccccc3)c2)C1 ZINC000394465288 597413080 /nfs/dbraw/zinc/41/30/80/597413080.db2.gz KSBOMNGZZUNKQH-MRXNPFEDSA-N 0 0 313.401 2.618 10 0 DFAERN CCC[C@](C)([NH2+]CC(=O)Nc1cc(Cl)ccc1C)C(=O)[O-] ZINC000036808396 600155432 /nfs/dbraw/zinc/15/54/32/600155432.db2.gz CQLMFMMADGEJPX-HNNXBMFYSA-N 0 0 312.797 2.820 10 0 DFAERN Cn1c(=O)cc(C(=O)NCCc2ccc(F)cc2)c2ccccc21 ZINC000074715056 185011661 /nfs/dbraw/zinc/01/16/61/185011661.db2.gz SVJVGNKUHDQVAR-UHFFFAOYSA-N 0 0 324.355 2.650 10 0 DFAERN CSc1cnc(I)c(OC2CC2)c1 ZINC000095732384 185383673 /nfs/dbraw/zinc/38/36/73/185383673.db2.gz ARHWQBZPSHYOJX-UHFFFAOYSA-N 0 0 307.156 2.949 10 0 DFAERN Cc1cc([C@@H]2CCCN2C(=O)C[C@H]2CCCCC(=O)N2)on1 ZINC000328650076 231285698 /nfs/dbraw/zinc/28/56/98/231285698.db2.gz IWNFDDUOIOGLAJ-OLZOCXBDSA-N 0 0 305.378 2.936 10 0 DFAERN O=C(C[C@H]1CCCCC(=O)N1)N(CCO)CC1CCCCC1 ZINC000328650101 231286347 /nfs/dbraw/zinc/28/63/47/231286347.db2.gz IWZOUAHSXNVPQP-OAHLLOKOSA-N 0 0 310.438 2.677 10 0 DFAERN Cc1cc([C@H]2CCCN(C(=O)C[C@@H]3CCCCNC3=O)C2)[nH]n1 ZINC000328668484 231299276 /nfs/dbraw/zinc/29/92/76/231299276.db2.gz DSFDASMFAFWOPU-KBPBESRZSA-N 0 0 318.421 2.571 10 0 DFAERN Ic1nsc(CC[C@H]2CCCCO2)n1 ZINC000230112313 398356686 /nfs/dbraw/zinc/35/66/86/398356686.db2.gz URKXWAUFXJZSGT-SSDOTTSWSA-N 0 0 324.187 2.644 10 0 DFAERN O[C@@H](c1cccc(I)c1)C(F)(F)F ZINC000231423969 398357285 /nfs/dbraw/zinc/35/72/85/398357285.db2.gz NGUOCPAGZBJERM-ZETCQYMHSA-N 0 0 302.033 2.887 10 0 DFAERN C[C@H](O)CNc1ccc(Cl)cc1I ZINC000232244348 398358116 /nfs/dbraw/zinc/35/81/16/398358116.db2.gz IVBWMWUKNSPSFR-LURJTMIESA-N 0 0 311.550 2.737 10 0 DFAERN Clc1cc(I)ccc1N1CCOCC1 ZINC000232151481 398358335 /nfs/dbraw/zinc/35/83/35/398358335.db2.gz YBFCCAORQUZFQF-UHFFFAOYSA-N 0 0 323.561 2.781 10 0 DFAERN CC[C@@H]1C[C@@H]1NC(=O)c1ccccc1I ZINC000227009556 398352109 /nfs/dbraw/zinc/35/21/09/398352109.db2.gz OFDIOGPHQRDIPF-KCJUWKMLSA-N 0 0 315.154 2.820 10 0 DFAERN CCc1nnc([C@@H]2CN(C[C@@H]3CCCC(F)(F)C3)CCO2)o1 ZINC000328740250 231326469 /nfs/dbraw/zinc/32/64/69/231326469.db2.gz LRDIBVVAGMDSKW-NEPJUHHUSA-N 0 0 315.364 2.831 10 0 DFAERN Cc1nnc([C@H]2CCCCN2C(=O)[C@@H]2CCc3ccccc32)[nH]1 ZINC000328756544 231331929 /nfs/dbraw/zinc/33/19/29/231331929.db2.gz UHFKRYCMZMEBOA-HZPDHXFCSA-N 0 0 310.401 2.897 10 0 DFAERN O=C(C[C@H]1CCCCC(=O)N1)N1CCO[C@H](c2ccsc2)C1 ZINC000328776910 231340307 /nfs/dbraw/zinc/34/03/07/231340307.db2.gz IHASIUXTCVEPJV-KGLIPLIRSA-N 0 0 322.430 2.937 10 0 DFAERN Cc1coc(Sc2ncncc2I)n1 ZINC000235952373 398361918 /nfs/dbraw/zinc/36/19/18/398361918.db2.gz UUCTYBUBEVSTJO-UHFFFAOYSA-N 0 0 319.127 2.529 10 0 DFAERN Cc1cc([C@H]2CCCN(C(=O)C[C@H]3CCCCC(=O)N3)C2)[nH]n1 ZINC000328780170 231342120 /nfs/dbraw/zinc/34/21/20/231342120.db2.gz JCJMVIACYFJIBY-UONOGXRCSA-N 0 0 318.421 2.713 10 0 DFAERN Cc1ccccc1Cc1noc(C[C@H](C)N2CCCCC2=O)n1 ZINC000328821291 231357113 /nfs/dbraw/zinc/35/71/13/231357113.db2.gz FSDWAYJUFLKFJC-AWEZNQCLSA-N 0 0 313.401 2.912 10 0 DFAERN Cc1ccccc1Cc1noc(C[C@@H](C)N2CCCCC2=O)n1 ZINC000328821293 231357146 /nfs/dbraw/zinc/35/71/46/231357146.db2.gz FSDWAYJUFLKFJC-CQSZACIVSA-N 0 0 313.401 2.912 10 0 DFAERN Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)c1csc2cncn21 ZINC000329030252 231420456 /nfs/dbraw/zinc/42/04/56/231420456.db2.gz PKILYXPEYGEQFL-LLVKDONJSA-N 0 0 315.402 2.713 10 0 DFAERN Fc1ccc(OC(F)(F)F)c(I)n1 ZINC000238533083 398378278 /nfs/dbraw/zinc/37/82/78/398378278.db2.gz KQWUZTSXUYBXLE-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN O=C(C[C@H]1CCCCNC1=O)N1CCOc2ccc(F)cc2C1 ZINC000329341406 231504000 /nfs/dbraw/zinc/50/40/00/231504000.db2.gz OYVVVUIVEMYRLE-GFCCVEGCSA-N 0 0 320.364 2.693 10 0 DFAERN O=C(OCc1ccc(Cl)cc1)c1ccc(-c2nn[nH]n2)cc1 ZINC000090487577 185298870 /nfs/dbraw/zinc/29/88/70/185298870.db2.gz QXHYWTUYZMYOEF-UHFFFAOYSA-N 0 0 314.732 2.877 10 0 DFAERN Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(S(C)(=O)=O)n1 ZINC000090411369 185294692 /nfs/dbraw/zinc/29/46/92/185294692.db2.gz CFMCSFFTBRBTMT-UHFFFAOYSA-N 0 0 316.304 2.874 10 0 DFAERN COc1ccc(/C=C\C(=O)N2NC(=O)C[C@H]2c2ccccc2)cc1 ZINC000090547296 185302159 /nfs/dbraw/zinc/30/21/59/185302159.db2.gz HLPLGMOXUYKMJH-GKUQOKNUSA-N 0 0 322.364 2.713 10 0 DFAERN CC1=C(I)[C@H](c2ccccc2)OC1=O ZINC000090662604 185308594 /nfs/dbraw/zinc/30/85/94/185308594.db2.gz GZLIAZLIVLVQPO-JTQLQIEISA-N 0 0 300.095 2.994 10 0 DFAERN Cc1cc(I)c(O[C@H]2CCCCO2)cn1 ZINC000585681295 398440278 /nfs/dbraw/zinc/44/02/78/398440278.db2.gz RDCPVFTYYHIQKM-NSHDSACASA-N 0 0 319.142 2.900 10 0 DFAERN CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1cccc(O)c12 ZINC000585672743 398440508 /nfs/dbraw/zinc/44/05/08/398440508.db2.gz XRJFLLBOLVHHOQ-UHFFFAOYSA-N 0 0 318.373 2.613 10 0 DFAERN NC(=S)c1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl ZINC000306175972 398507532 /nfs/dbraw/zinc/50/75/32/398507532.db2.gz MXZPABPGWLPRQE-UHFFFAOYSA-N 0 0 316.769 2.775 10 0 DFAERN Cc1cnccc1-c1nnc(I)s1 ZINC000306283890 398507930 /nfs/dbraw/zinc/50/79/30/398507930.db2.gz QNATUWLMMHTVOD-UHFFFAOYSA-N 0 0 303.128 2.513 10 0 DFAERN O=C(Cc1ccsc1Br)[C@@H]1CSCCO1 ZINC000306613551 398508554 /nfs/dbraw/zinc/50/85/54/398508554.db2.gz KRJNASGZUWMHIH-VIFPVBQESA-N 0 0 307.234 2.754 10 0 DFAERN CO[C@H]1CCCC[C@@H]1n1ccc(I)n1 ZINC000306596633 398508657 /nfs/dbraw/zinc/50/86/57/398508657.db2.gz MYJZNIABAGLNNQ-IUCAKERBSA-N 0 0 306.147 2.618 10 0 DFAERN Brc1ccn(-c2ccncc2Br)n1 ZINC000306612017 398509007 /nfs/dbraw/zinc/50/90/07/398509007.db2.gz HTJUSTVNPLGEQD-UHFFFAOYSA-N 0 0 302.957 2.792 10 0 DFAERN OCc1cc(F)c(Br)c(Br)c1F ZINC000306645304 398509418 /nfs/dbraw/zinc/50/94/18/398509418.db2.gz NYEFKVOWLKCRIC-UHFFFAOYSA-N 0 0 301.912 2.982 10 0 DFAERN O=C(c1cscn1)c1ccccc1I ZINC000307249276 398510755 /nfs/dbraw/zinc/51/07/55/398510755.db2.gz OFNQTFGEEVEUMU-UHFFFAOYSA-N 0 0 315.135 2.979 10 0 DFAERN Fc1cncc(I)c1Br ZINC000307276997 398510806 /nfs/dbraw/zinc/51/08/06/398510806.db2.gz YTHVLBPGRIKSNG-UHFFFAOYSA-N 0 0 301.884 2.588 10 0 DFAERN CCN(CCN1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C ZINC000034410439 398548142 /nfs/dbraw/zinc/54/81/42/398548142.db2.gz WJNGXTVWWSXLGS-UHFFFAOYSA-N 0 0 318.373 2.540 10 0 DFAERN Nc1ccc(F)c(NS(=O)(=O)c2ccccc2Cl)c1 ZINC000034957253 398549355 /nfs/dbraw/zinc/54/93/55/398549355.db2.gz ZHZGVNBJPJLSSA-UHFFFAOYSA-N 0 0 300.742 2.862 10 0 DFAERN O=C1c2ccccc2C(=O)N1c1cccc(Br)n1 ZINC000035679034 398550838 /nfs/dbraw/zinc/55/08/38/398550838.db2.gz XVHRKTZCWRBALB-UHFFFAOYSA-N 0 0 303.115 2.645 10 0 DFAERN Nc1cc(F)ccc1SCN1C(=O)c2ccccc2C1=O ZINC000037194651 398555019 /nfs/dbraw/zinc/55/50/19/398555019.db2.gz FASZJMGBISMRMZ-UHFFFAOYSA-N 0 0 302.330 2.754 10 0 DFAERN COC(=O)CCCC[C@@H](CCCC(=O)OC)CSC(C)=O ZINC000039130951 398557837 /nfs/dbraw/zinc/55/78/37/398557837.db2.gz ZSNUXPADXFHQQO-ZDUSSCGKSA-N 0 0 318.435 2.959 10 0 DFAERN Cc1ccccc1-c1cc2c(N3CCC[C@@H](O)C3)nccn2n1 ZINC000070459451 190898415 /nfs/dbraw/zinc/89/84/15/190898415.db2.gz GUGPYGQMSZHGNR-CQSZACIVSA-N 0 0 308.385 2.666 10 0 DFAERN C[C@H](NO)c1c[nH]c2ccc(I)cc21 ZINC000071340819 190960761 /nfs/dbraw/zinc/96/07/61/190960761.db2.gz WWMOCUNNYBLVLW-LURJTMIESA-N 0 0 302.115 2.812 10 0 DFAERN Fc1ccccc1-c1nnc(I)s1 ZINC000071051984 398609949 /nfs/dbraw/zinc/60/99/49/398609949.db2.gz LGDNEJDFRANCED-UHFFFAOYSA-N 0 0 306.103 2.949 10 0 DFAERN Brc1nc(-c2cccnc2)[nH]c1Br ZINC000139419442 186022282 /nfs/dbraw/zinc/02/22/82/186022282.db2.gz WEICSKKJKFXPIJ-UHFFFAOYSA-N 0 0 302.957 2.997 10 0 DFAERN O=C([O-])Cc1ccccc1OC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000072165348 191065160 /nfs/dbraw/zinc/06/51/60/191065160.db2.gz MXOGXZZIHKEPEE-JKSUJKDBSA-N 0 0 303.402 2.957 10 0 DFAERN O=C(Nc1ccncc1Br)c1ccc2[nH]cnc2c1 ZINC000147679089 186041259 /nfs/dbraw/zinc/04/12/59/186041259.db2.gz ZJFIIPPKJCLDBO-UHFFFAOYSA-N 0 0 317.146 2.973 10 0 DFAERN COC(=O)c1cc2c(C=O)cn(Cc3ccc(F)cc3)c2cn1 ZINC000146328169 186038387 /nfs/dbraw/zinc/03/83/87/186038387.db2.gz CWVQZOCZTQBBOJ-UHFFFAOYSA-N 0 0 312.300 2.823 10 0 DFAERN COC(=O)[C@H](CC1CCCC1)c1ccc(S(C)(=O)=O)cc1 ZINC000072266926 191090250 /nfs/dbraw/zinc/09/02/50/191090250.db2.gz JZGAQEVYHMXQQF-OAHLLOKOSA-N 0 0 310.415 2.927 10 0 DFAERN CCCC(=O)Nc1ccc(CC(=O)NCC(F)(F)F)cc1 ZINC000044035137 398635560 /nfs/dbraw/zinc/63/55/60/398635560.db2.gz ZHXVBVGUMKJOAJ-UHFFFAOYSA-N 0 0 302.296 2.646 10 0 DFAERN COc1ccc2c(c1)CCN(C(=O)c1n[nH]c3ccccc31)C2 ZINC000044158660 398636679 /nfs/dbraw/zinc/63/66/79/398636679.db2.gz GIBYMAVWGFBYKR-UHFFFAOYSA-N 0 0 307.353 2.770 10 0 DFAERN Cc1ccc(=O)n([C@H](C)C(=O)Nc2ccc(F)c(Cl)c2)n1 ZINC000044394942 398642667 /nfs/dbraw/zinc/64/26/67/398642667.db2.gz VGTOGEWNBTZDNO-SECBINFHSA-N 0 0 309.728 2.544 10 0 DFAERN COCCNC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 ZINC000044441803 398643602 /nfs/dbraw/zinc/64/36/02/398643602.db2.gz IZJYVOORUSGQQN-UHFFFAOYSA-N 0 0 310.357 2.998 10 0 DFAERN CCc1ccc(OC)c(S(=O)(=O)N[C@H](C)Cc2ccco2)c1 ZINC000044444048 398643642 /nfs/dbraw/zinc/64/36/42/398643642.db2.gz HLWOKSASMFHRDZ-GFCCVEGCSA-N 0 0 323.414 2.760 10 0 DFAERN O=C(CN1CCN(Cc2cc(F)cc(F)c2)CC1)c1ccco1 ZINC000044440909 398643677 /nfs/dbraw/zinc/64/36/77/398643677.db2.gz BCPVYHDTMWDPEC-UHFFFAOYSA-N 0 0 320.339 2.558 10 0 DFAERN Cc1ccccc1NC(=O)C1CCN(C(=O)NC2CC2)CC1 ZINC000044457940 398644196 /nfs/dbraw/zinc/64/41/96/398644196.db2.gz VLJQZSVAFVJLPK-UHFFFAOYSA-N 0 0 301.390 2.518 10 0 DFAERN CC(C)(C)CC(=O)N[C@H]1CCCC[C@H]1N1C(=O)CSC1=O ZINC000044449422 398644504 /nfs/dbraw/zinc/64/45/04/398644504.db2.gz GRAFPRCUYTYWAG-WDEREUQCSA-N 0 0 312.435 2.545 10 0 DFAERN COc1ccc(CC(=O)N2CCCc3c(N)cccc32)cc1F ZINC000237503608 186298592 /nfs/dbraw/zinc/29/85/92/186298592.db2.gz UDLQTHVOPDSYQE-UHFFFAOYSA-N 0 0 314.360 2.938 10 0 DFAERN CC(C)(C)OC(=O)N(CCO)C[C@H]1CCc2ccccc2N1 ZINC000044857491 398656362 /nfs/dbraw/zinc/65/63/62/398656362.db2.gz KCZSIJXEBCOSBT-CQSZACIVSA-N 0 0 306.406 2.643 10 0 DFAERN COc1cc(OC)cc(C(=O)c2ccc(OC)c(OC)c2)c1 ZINC000095916719 398657273 /nfs/dbraw/zinc/65/72/73/398657273.db2.gz CDGJPOYKKKNYQP-UHFFFAOYSA-N 0 0 302.326 2.952 10 0 DFAERN CCc1ccccc1-n1ccc2c(c(C)nc3nc(C)nn32)c1=O ZINC000072449474 191169878 /nfs/dbraw/zinc/16/98/78/191169878.db2.gz IZBNIRPEMYUNPH-UHFFFAOYSA-N 0 0 319.368 2.608 10 0 DFAERN Cc1ccc(-c2ccc(C(=O)NCc3ccco3)c(=O)[nH]2)cc1 ZINC000072451097 191170486 /nfs/dbraw/zinc/17/04/86/191170486.db2.gz QDFBFDJZROBPFL-UHFFFAOYSA-N 0 0 308.337 2.873 10 0 DFAERN O=c1[nH]c(NC2CCCC2)nc2nccc(-c3ccccn3)c21 ZINC000072440972 191167464 /nfs/dbraw/zinc/16/74/64/191167464.db2.gz VUEAGRZMBUZXDD-UHFFFAOYSA-N 0 0 307.357 2.735 10 0 DFAERN c1cc2c(cc1-c1nc3ncc4c(n3n1)CCCC4)OCCCO2 ZINC000072461055 191172763 /nfs/dbraw/zinc/17/27/63/191172763.db2.gz PIDWRSAKTVQROC-UHFFFAOYSA-N 0 0 322.368 2.831 10 0 DFAERN Cc1ccc(-c2csc(-c3nnc4ccnn4c3N)n2)cc1 ZINC000072461574 191173391 /nfs/dbraw/zinc/17/33/91/191173391.db2.gz QMFQFXPYIBAUHH-UHFFFAOYSA-N 0 0 308.370 2.805 10 0 DFAERN CCc1nc2nc(C)c(C(=O)Nc3cccc(Cl)c3)cn2n1 ZINC000072466357 191174205 /nfs/dbraw/zinc/17/42/05/191174205.db2.gz UUUGBXZREIJBNV-UHFFFAOYSA-N 0 0 315.764 2.901 10 0 DFAERN O=C(COc1ccccc1)N1CCCn2c3ccccc3nc21 ZINC000072465440 191174814 /nfs/dbraw/zinc/17/48/14/191174814.db2.gz RLCQYMDAGQQXOB-UHFFFAOYSA-N 0 0 307.353 2.852 10 0 DFAERN CCOc1c(I)c(OC)ccc1OC ZINC000396127546 398679289 /nfs/dbraw/zinc/67/92/89/398679289.db2.gz QLKZNPAYVGIQHP-UHFFFAOYSA-N 0 0 308.115 2.707 10 0 DFAERN Nn1c(SCc2ccc(Cl)cc2)nnc1-c1cccnc1 ZINC000001291475 180853350 /nfs/dbraw/zinc/85/33/50/180853350.db2.gz XDDASYGQMBWCTE-UHFFFAOYSA-N 0 0 317.805 3.000 10 0 DFAERN CC(=O)Oc1ccccc1C(=O)O[C@@H]1OC(=O)c2ccccc21 ZINC000001846468 180898653 /nfs/dbraw/zinc/89/86/53/180898653.db2.gz SHCYQUDTKWHARF-KRWDZBQOSA-N 0 0 312.277 2.638 10 0 in-man DFAERN CC[C@@H](C(=O)OC(C)C)n1cnc2sc3c(c2c1=O)CCC3 ZINC000001966723 180903716 /nfs/dbraw/zinc/90/37/16/180903716.db2.gz KAVUOKZGHCPWOA-NSHDSACASA-N 0 0 320.414 2.849 10 0 DFAERN CSc1nnc(C)c(/C=C\NOCc2cccc(F)c2)n1 ZINC000003104884 180981404 /nfs/dbraw/zinc/98/14/04/180981404.db2.gz DFMPEQXNOYJZNC-SREVYHEPSA-N 0 0 306.366 2.733 10 0 DFAERN CC(C)N1CCc2c(sc(NC(=O)C(C)(C)C)c2C(N)=O)C1 ZINC000004087168 181071461 /nfs/dbraw/zinc/07/14/61/181071461.db2.gz GRQWFJDDCGEVDL-UHFFFAOYSA-N 0 0 323.462 2.598 10 0 DFAERN NC(=O)C[S@@](=O)Cc1ccccc1-c1ccccc1Cl ZINC000073333898 191305588 /nfs/dbraw/zinc/30/55/88/191305588.db2.gz PDWAEHKYXCPSAN-HXUWFJFHSA-N 0 0 307.802 2.741 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(Oc2cccc(N)c2N)CC1 ZINC000113324510 398739333 /nfs/dbraw/zinc/73/93/33/398739333.db2.gz YSDIWJRADKDXCC-UHFFFAOYSA-N 0 0 307.394 2.629 10 0 DFAERN COC(=O)c1ccc2c(c1)C[C@H](NC(=O)OC(C)(C)C)CC2 ZINC000113645085 398740662 /nfs/dbraw/zinc/74/06/62/398740662.db2.gz ACSBURYSMAEOAZ-CQSZACIVSA-N 0 0 305.374 2.855 10 0 DFAERN O=c1[nH]c2ccc(Cl)cc2c(=O)n1Cc1ccc(F)cc1 ZINC000073658188 191337541 /nfs/dbraw/zinc/33/75/41/191337541.db2.gz HACHUYRUJUWEPL-UHFFFAOYSA-N 0 0 304.708 2.531 10 0 DFAERN CS(=O)(=O)c1ccc(-c2coc(-c3ccccn3)n2)cc1 ZINC000115006405 398748910 /nfs/dbraw/zinc/74/89/10/398748910.db2.gz NILSDLTYOMPGMQ-UHFFFAOYSA-N 0 0 300.339 2.807 10 0 DFAERN COc1ccc2c(=O)c3ccoc3n(CCC(C)(C)O)c2c1 ZINC000005138188 181208940 /nfs/dbraw/zinc/20/89/40/181208940.db2.gz YUPNOSLGVDBAPJ-UHFFFAOYSA-N 0 0 301.342 2.917 10 0 DFAERN CCc1c(C)nc(SCc2ccc(C(=O)OC)cc2)[nH]c1=O ZINC000005155385 181210664 /nfs/dbraw/zinc/21/06/64/181210664.db2.gz NRJGKTMSBDGXOK-UHFFFAOYSA-N 0 0 318.398 2.720 10 0 DFAERN CCC(=O)N1CCN(c2nc3cc(C)cc(C)c3s2)CC1 ZINC000005182194 181213919 /nfs/dbraw/zinc/21/39/19/181213919.db2.gz XAVFMHRUWBEMDT-UHFFFAOYSA-N 0 0 303.431 2.972 10 0 DFAERN CCCOc1ccc(Cn2c3ccccc3c(=O)oc2=O)cc1 ZINC000005234844 181219494 /nfs/dbraw/zinc/21/94/94/181219494.db2.gz LWIPVDKUMBTYSY-UHFFFAOYSA-N 0 0 311.337 2.792 10 0 DFAERN CC(C)(C)c1cc(N)n(-c2cccc(CN3CCOCC3)c2)n1 ZINC000116095072 398757858 /nfs/dbraw/zinc/75/78/58/398757858.db2.gz KGEAJGHBTNSXQA-UHFFFAOYSA-N 0 0 314.433 2.584 10 0 DFAERN COC(=O)c1ccc(NC(=O)c2ccc(OC(C)=O)cc2)cc1 ZINC000005378873 181236498 /nfs/dbraw/zinc/23/64/98/181236498.db2.gz KZESJAIWFHRDJW-UHFFFAOYSA-N 0 0 313.309 2.651 10 0 DFAERN COC(=O)c1cccc2c1ccn2CCO[C@H]1CCCCO1 ZINC000116596565 398761927 /nfs/dbraw/zinc/76/19/27/398761927.db2.gz DYACETCFVAOKHK-INIZCTEOSA-N 0 0 303.358 2.971 10 0 DFAERN Cc1cc2c(ncn(CC(=O)O[C@@H]3CCC[C@H](C)C3)c2=O)s1 ZINC000005608083 181263637 /nfs/dbraw/zinc/26/36/37/181263637.db2.gz VVVZEGNIPUTVFJ-CMPLNLGQSA-N 0 0 320.414 2.888 10 0 DFAERN CCCn1c(CNCc2nnc3ccccn32)nc2ccccc21 ZINC000237068883 202140419 /nfs/dbraw/zinc/14/04/19/202140419.db2.gz ZISJUDDNPCIPOP-UHFFFAOYSA-N 0 0 320.400 2.779 10 0 DFAERN C[C@@H](c1cnn(C)c1)N(C)C(=O)NC1C2CC3CC(C2)CC1C3 ZINC000180190731 199128704 /nfs/dbraw/zinc/12/87/04/199128704.db2.gz PGTWRDGOPSIBQW-PQJKGVAHSA-N 0 0 316.449 2.947 10 0 DFAERN O=C(Br)[C@@H](Br)CCCBr ZINC000137698466 398876395 /nfs/dbraw/zinc/87/63/95/398876395.db2.gz KDERLUPQTSFAPW-BYPYZUCNSA-N 0 0 322.822 2.847 10 0 DFAERN Cc1ccc(S(=O)(=O)Oc2cc(C(F)(F)F)n(C)n2)cc1 ZINC000139153620 398881612 /nfs/dbraw/zinc/88/16/12/398881612.db2.gz IDEXLKIRFJTREJ-UHFFFAOYSA-N 0 0 320.292 2.515 10 0 DFAERN Cc1cc(C)nc(NC2=NC(C)(C)C(=O)N2c2ccccc2)n1 ZINC000005926326 181296686 /nfs/dbraw/zinc/29/66/86/181296686.db2.gz LKNULJJTUBWXGY-UHFFFAOYSA-N 0 0 309.373 2.687 10 0 DFAERN CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)OCC)c1F ZINC000141680787 398896560 /nfs/dbraw/zinc/89/65/60/398896560.db2.gz WLIKMIGERHYIBI-UHFFFAOYSA-N 0 0 323.773 2.808 10 0 DFAERN CCOC(=O)C1(CNc2cc(Br)ccc2N)CC1 ZINC000142110176 398897180 /nfs/dbraw/zinc/89/71/80/398897180.db2.gz YVQZEYUAHDFTCV-UHFFFAOYSA-N 0 0 313.195 2.787 10 0 DFAERN OC1(C2CC2)CN(CCOc2c(Cl)cccc2Cl)C1 ZINC000089678782 192840973 /nfs/dbraw/zinc/84/09/73/192840973.db2.gz HJCMPXIWRBISIB-UHFFFAOYSA-N 0 0 302.201 2.829 10 0 DFAERN CCc1nc(C)c(CC)c(=O)n1CCOc1ccc(C=O)cc1 ZINC000144222492 398904479 /nfs/dbraw/zinc/90/44/79/398904479.db2.gz CMCJBEBKOSLWPV-UHFFFAOYSA-N 0 0 314.385 2.568 10 0 DFAERN NC(=O)[C@H](Nc1cncc(Br)c1)c1ccsc1 ZINC000145098952 398907724 /nfs/dbraw/zinc/90/77/24/398907724.db2.gz JESABFLSNSIPPJ-SNVBAGLBSA-N 0 0 312.192 2.544 10 0 DFAERN CC(C)(C)OC(=O)C[C@](C)(N[S@](=O)C(C)(C)C)C1CC1 ZINC000146271231 398909456 /nfs/dbraw/zinc/90/94/56/398909456.db2.gz IALPVBZGCKNZDU-YWZLYKJASA-N 0 0 303.468 2.939 10 0 DFAERN CCOC(=O)c1cc(C)nc2c1cnn2-c1ccc(OC)cc1 ZINC000147322424 398912833 /nfs/dbraw/zinc/91/28/33/398912833.db2.gz PVVGINSCYNGDIL-UHFFFAOYSA-N 0 0 311.341 2.914 10 0 DFAERN OCc1ccc(O[C@@H]2CCCCO2)c(O[C@H]2CCCCO2)c1 ZINC000147538336 398913310 /nfs/dbraw/zinc/91/33/10/398913310.db2.gz OYQORYSBGLOFCL-SJORKVTESA-N 0 0 308.374 2.990 10 0 DFAERN COc1cc(OC)cc(C(=O)c2cccc(OC)c2OC)c1 ZINC000148672352 398916136 /nfs/dbraw/zinc/91/61/36/398916136.db2.gz JCTKEKPVJXCKDN-UHFFFAOYSA-N 0 0 302.326 2.952 10 0 DFAERN CCCC(=O)Nc1c(C(=O)OCC)cnn1-c1ccccc1 ZINC000006039263 181307462 /nfs/dbraw/zinc/30/74/62/181307462.db2.gz BXIYNMBJAKNZRE-UHFFFAOYSA-N 0 0 301.346 2.788 10 0 DFAERN Cc1ccc(-c2nnc(I)o2)cc1C ZINC000157914702 398956433 /nfs/dbraw/zinc/95/64/33/398956433.db2.gz DBAUUUOLUOGYQE-UHFFFAOYSA-N 0 0 300.099 2.958 10 0 DFAERN Clc1noc(-c2ccc(I)cc2)n1 ZINC000158601307 398958134 /nfs/dbraw/zinc/95/81/34/398958134.db2.gz KPEZINSVBSSCTC-UHFFFAOYSA-N 0 0 306.490 2.995 10 0 DFAERN C[C@@H]1CCC[C@H](n2ncc(I)cc2=O)C1 ZINC000158586074 398958239 /nfs/dbraw/zinc/95/82/39/398958239.db2.gz BBWMXNXBQRKGDE-SCZZXKLOSA-N 0 0 318.158 2.599 10 0 DFAERN C[C@H]1CCC[C@@H](n2ncc(I)cc2=O)C1 ZINC000158586389 398958243 /nfs/dbraw/zinc/95/82/43/398958243.db2.gz BBWMXNXBQRKGDE-WCBMZHEXSA-N 0 0 318.158 2.599 10 0 DFAERN O=C(CN1C(=O)CC2(CCCC2)CC1=O)OC1CCCCC1 ZINC000006303259 181327650 /nfs/dbraw/zinc/32/76/50/181327650.db2.gz LLOVJXPRHLJFJJ-UHFFFAOYSA-N 0 0 307.390 2.572 10 0 DFAERN CC(C)[C@@H](C)CC(=O)Nc1ccc(-c2nnc(C[NH3+])[nH]2)cc1 ZINC000193340579 201034134 /nfs/dbraw/zinc/03/41/34/201034134.db2.gz AEFYJAWRSXAFCL-NSHDSACASA-N 0 0 301.394 2.551 10 0 DFAERN C[C@H]1CN(C(=O)c2cnn3ccncc23)CC[C@@H]1c1ccccc1 ZINC000193358060 201037078 /nfs/dbraw/zinc/03/70/78/201037078.db2.gz DALVIZARGUWPQT-HOCLYGCPSA-N 0 0 320.396 2.995 10 0 DFAERN C[C@@H]1CN(C(=O)c2cnn3ccncc23)CC[C@H]1c1ccccc1 ZINC000193358074 201037175 /nfs/dbraw/zinc/03/71/75/201037175.db2.gz DALVIZARGUWPQT-GDBMZVCRSA-N 0 0 320.396 2.995 10 0 DFAERN COc1ccccc1NC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C ZINC000006394721 181337122 /nfs/dbraw/zinc/33/71/22/181337122.db2.gz LYWKEFWMYXUUOO-SJORKVTESA-N 0 0 303.358 2.756 10 0 DFAERN C[C@H](Nc1ncncc1I)C(C)(C)C ZINC000162848841 398985040 /nfs/dbraw/zinc/98/50/40/398985040.db2.gz FBSGABAPMRPZAZ-ZETCQYMHSA-N 0 0 305.163 2.928 10 0 DFAERN CC(C)SCc1nsc(I)n1 ZINC000166080586 398994022 /nfs/dbraw/zinc/99/40/22/398994022.db2.gz ZLEXUVLEAUFYCL-UHFFFAOYSA-N 0 0 300.190 2.784 10 0 DFAERN Cc1ccc(-c2nc3s/c(=C\[C@@H]4CC=CCC4)c(=O)n3n2)cc1 ZINC000006503640 181346693 /nfs/dbraw/zinc/34/66/93/181346693.db2.gz GDLLCWFQYFTBLZ-LKKYZFDUSA-N 0 0 323.421 2.982 10 0 DFAERN CCCC[NH2+][C@@H](CC(=O)Nc1cc(Cl)ccc1C)C(=O)[O-] ZINC000006592459 181358396 /nfs/dbraw/zinc/35/83/96/181358396.db2.gz GLULUXOUSJZQSF-ZDUSSCGKSA-N 0 0 312.797 2.820 10 0 DFAERN CCCCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1cccs1 ZINC000006817648 181393879 /nfs/dbraw/zinc/39/38/79/181393879.db2.gz PYDIGVKVHNDDGD-CYBMUJFWSA-N 0 0 318.402 2.972 10 0 DFAERN Nc1cccc2c1CCCN2S(=O)(=O)CCCC(F)(F)F ZINC000211747717 201440957 /nfs/dbraw/zinc/44/09/57/201440957.db2.gz WKITXINNWIVRDP-UHFFFAOYSA-N 0 0 322.352 2.694 10 0 DFAERN Cc1c(Br)cccc1C(=O)N(C)CC1CC(O)C1 ZINC000091451221 193058633 /nfs/dbraw/zinc/05/86/33/193058633.db2.gz XIDDKICXSWSFID-UHFFFAOYSA-N 0 0 312.207 2.600 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H]2NN=C(c3ccccc3)[C@@H]2C1 ZINC000091365524 193046721 /nfs/dbraw/zinc/04/67/21/193046721.db2.gz KZQBKYGLJGVPNX-KGLIPLIRSA-N 0 0 301.390 2.620 10 0 DFAERN O=C(c1cc2ccccc2o1)N1CC[C@H](Oc2cnsn2)C1 ZINC000618256983 399053809 /nfs/dbraw/zinc/05/38/09/399053809.db2.gz NPFJUECLTMVRTK-NSHDSACASA-N 0 0 315.354 2.578 10 0 DFAERN O=C(NC[C@@H]1CCCN1c1ncccn1)c1ccccc1Cl ZINC000618255990 399054000 /nfs/dbraw/zinc/05/40/00/399054000.db2.gz BNBUNRWTLYOREU-LBPRGKRZSA-N 0 0 316.792 2.529 10 0 DFAERN CC(=O)c1cc(NS(C)(=O)=O)cc(OCc2ccccc2)c1 ZINC000059617064 399111952 /nfs/dbraw/zinc/11/19/52/399111952.db2.gz JWRPZYJBTIDWQT-UHFFFAOYSA-N 0 0 319.382 2.840 10 0 DFAERN Cc1ccc(NC(=O)c2ccc(Br)cc2N)nc1 ZINC000094042300 193340784 /nfs/dbraw/zinc/34/07/84/193340784.db2.gz DYEXZNOZNPGXHE-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1C[S@](=O)c1ccncc1 ZINC000095086064 193419830 /nfs/dbraw/zinc/41/98/30/193419830.db2.gz RBXVSESKOQXPQG-LAJNKCICSA-N 0 0 310.419 2.589 10 0 DFAERN COC(=O)c1cc(OC(C)=O)c2cc(OC)c(OC)c(C)c2c1 ZINC000095937547 193451459 /nfs/dbraw/zinc/45/14/59/193451459.db2.gz VJNVTYCSFGNRQA-UHFFFAOYSA-N 0 0 318.325 2.877 10 0 DFAERN COc1cccc(C(=O)Nc2ccc3c(c2)CN(C(C)=O)CC3)c1 ZINC000009034922 181597376 /nfs/dbraw/zinc/59/73/76/181597376.db2.gz KPFFVUDPOLCPOT-UHFFFAOYSA-N 0 0 324.380 2.852 10 0 DFAERN CC(C)CC(=O)NC[C@H]1CN(c2ccc(Cl)cc2)C(=O)O1 ZINC000009071184 181600974 /nfs/dbraw/zinc/60/09/74/181600974.db2.gz RNVBBILEFSNIJV-ZDUSSCGKSA-N 0 0 310.781 2.828 10 0 DFAERN CCCCn1c(Cc2ccc(OC)cc2)nc2c1ncnc2N ZINC000012504016 181768387 /nfs/dbraw/zinc/76/83/87/181768387.db2.gz NVYATAJRTRFKSW-UHFFFAOYSA-N 0 0 311.389 2.808 10 0 in-vivo DFAERN CCC(=O)Nc1nc(-c2ccc(CNC(C)=O)cc2)cs1 ZINC000012387857 181755743 /nfs/dbraw/zinc/75/57/43/181755743.db2.gz XJCIYEKZDTXECO-UHFFFAOYSA-N 0 0 303.387 2.795 10 0 DFAERN O=C(NCCN1C(=O)CCc2ccccc21)c1ccccc1F ZINC000013697216 181881182 /nfs/dbraw/zinc/88/11/82/181881182.db2.gz DRWBAZUAFQGWRY-UHFFFAOYSA-N 0 0 312.344 2.535 10 0 DFAERN Cn1cc(C=O)c(-c2ccccc2I)n1 ZINC000062961348 399176528 /nfs/dbraw/zinc/17/65/28/399176528.db2.gz FXEOGOQURWRCKZ-UHFFFAOYSA-N 0 0 312.110 2.504 10 0 DFAERN Cc1ccc(C)c(NC(=O)C2CCN(C(=O)C3CC3)CC2)c1 ZINC000016020504 182029198 /nfs/dbraw/zinc/02/91/98/182029198.db2.gz QVXWBGVEPZOTOU-UHFFFAOYSA-N 0 0 300.402 2.891 10 0 DFAERN CC(C)(C)c1ccc(C(=O)n2nc(C(F)(F)F)nc2N)cc1 ZINC000016757121 182060058 /nfs/dbraw/zinc/06/00/58/182060058.db2.gz HMWAKAFNRBCBAJ-UHFFFAOYSA-N 0 0 312.295 2.865 10 0 DFAERN O=S1(=O)NN=C(NCc2ccc(F)cc2)c2ccccc21 ZINC000017213990 182080013 /nfs/dbraw/zinc/08/00/13/182080013.db2.gz NLSILBUZGQYOAE-UHFFFAOYSA-N 0 0 305.334 2.591 10 0 DFAERN O=C([O-])c1ccc(C[NH2+]C23C[C@H]4C[C@H](CC(O)(C4)C2)C3)cc1 ZINC000018125881 182093873 /nfs/dbraw/zinc/09/38/73/182093873.db2.gz VPSJSQABLPYMGQ-MWABVPJASA-N 0 0 301.386 2.558 10 0 DFAERN NC(=O)c1ccc(Oc2ccc(F)cc2Br)nc1 ZINC000019513367 182126721 /nfs/dbraw/zinc/12/67/21/182126721.db2.gz RVPFYHPTCBGHHI-UHFFFAOYSA-N 0 0 311.110 2.874 10 0 DFAERN CN(CCn1ccnc1)C(=O)[C@H]1CCCc2c3ccccc3[nH]c21 ZINC000019782273 182148522 /nfs/dbraw/zinc/14/85/22/182148522.db2.gz QPGRCXYZYQNLAC-INIZCTEOSA-N 0 0 322.412 2.943 10 0 DFAERN O=C1NCCCC[C@H]1Oc1ccc(F)cc1Br ZINC000019814888 182153661 /nfs/dbraw/zinc/15/36/61/182153661.db2.gz OIOGLYFUEFIJHD-LLVKDONJSA-N 0 0 302.143 2.636 10 0 DFAERN CCOC(=O)c1sc(N)c(C(=O)OC)c1-c1ccccc1 ZINC000019974551 182172277 /nfs/dbraw/zinc/17/22/77/182172277.db2.gz YFMLLZBPOKAIKZ-UHFFFAOYSA-N 0 0 305.355 2.961 10 0 DFAERN C[C@H](OCC(F)(F)F)C(=O)Nc1nc2ccc(N)cc2s1 ZINC000020009312 182177141 /nfs/dbraw/zinc/17/71/41/182177141.db2.gz PSBYPYCWDIGPQQ-LURJTMIESA-N 0 0 319.308 2.784 10 0 DFAERN NC(=S)c1cccc(OCC(=O)Nc2ccc(Cl)cc2)c1 ZINC000020010464 182177225 /nfs/dbraw/zinc/17/72/25/182177225.db2.gz JGMXRGIFPGYYHU-UHFFFAOYSA-N 0 0 320.801 2.992 10 0 DFAERN CCCN1CCN(C(=O)c2cnc(Cl)c(Cl)c2)CC1 ZINC000020009194 182176807 /nfs/dbraw/zinc/17/68/07/182176807.db2.gz HDHFMQQRQGKJJO-UHFFFAOYSA-N 0 0 302.205 2.556 10 0 DFAERN CCOC(=O)Cc1nc(-c2ccc(OC)c(OC)c2)cs1 ZINC000020311687 182205802 /nfs/dbraw/zinc/20/58/02/182205802.db2.gz OIDKCMOINBKIFA-UHFFFAOYSA-N 0 0 307.371 2.933 10 0 DFAERN O=C1C(=O)N(Cc2cscn2)c2ccc(Br)cc21 ZINC000020254211 182200441 /nfs/dbraw/zinc/20/04/41/182200441.db2.gz SATBFULOFOBXEB-UHFFFAOYSA-N 0 0 323.171 2.635 10 0 DFAERN CCOC(=O)c1nn(-c2cccc(C(F)(F)F)c2)cc1C=O ZINC000020272290 182202021 /nfs/dbraw/zinc/20/20/21/182202021.db2.gz NNKAAZCRVMAILZ-UHFFFAOYSA-N 0 0 312.247 2.880 10 0 DFAERN COc1ccc(C(=O)N[C@@H](C)C(=O)Nc2ccccc2F)cc1 ZINC000020397546 182214422 /nfs/dbraw/zinc/21/44/22/182214422.db2.gz NRCXZPUSNLJNDM-NSHDSACASA-N 0 0 316.332 2.591 10 0 DFAERN CC[NH+](CC)CC(=O)Nc1sc2c(c1C(=O)[O-])CC[C@H](C)C2 ZINC000020342305 182209417 /nfs/dbraw/zinc/20/94/17/182209417.db2.gz XKNKHJVLXSCCQM-JTQLQIEISA-N 0 0 324.446 2.851 10 0 DFAERN COc1cc(N)ccc1NC(=O)COc1cc(C)ccc1C ZINC000020344472 182209903 /nfs/dbraw/zinc/20/99/03/182209903.db2.gz SIESIIXBMUAHSS-UHFFFAOYSA-N 0 0 300.358 2.912 10 0 DFAERN COc1cc(N[C@H](C)C(=O)NCC(C)C)c(OC)cc1Cl ZINC000020358489 182211093 /nfs/dbraw/zinc/21/10/93/182211093.db2.gz RFEVXAHDPHHAAQ-SNVBAGLBSA-N 0 0 314.813 2.930 10 0 DFAERN CCCNC(=O)[C@@H](C)Nc1ccc(Br)cc1F ZINC000020359364 182211160 /nfs/dbraw/zinc/21/11/60/182211160.db2.gz RBQJWPBJBUNTAC-MRVPVSSYSA-N 0 0 303.175 2.915 10 0 DFAERN Cc1c(N)cccc1C(=O)Nc1ccc(Br)cn1 ZINC000020373180 182212399 /nfs/dbraw/zinc/21/23/99/182212399.db2.gz BQEIUYACDQFAAT-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN Nc1ccccc1CC(=O)Nc1ccc(Br)cn1 ZINC000020373176 182212616 /nfs/dbraw/zinc/21/26/16/182212616.db2.gz WTGWLFLIKQSFAO-UHFFFAOYSA-N 0 0 306.163 2.608 10 0 DFAERN C[C@H](Nc1cc(Cl)c(Cl)cc1Cl)C(=O)NC(N)=O ZINC000020420203 182216045 /nfs/dbraw/zinc/21/60/45/182216045.db2.gz BRAZIWXHBWWMGQ-BYPYZUCNSA-N 0 0 310.568 2.642 10 0 DFAERN Cn1ccnc1SCCC(=O)Nc1ccc(Cl)c(N)c1 ZINC000020558825 182231391 /nfs/dbraw/zinc/23/13/91/182231391.db2.gz MUXQLZGHLORHBK-UHFFFAOYSA-N 0 0 310.810 2.777 10 0 DFAERN CC[C@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1 ZINC000020613740 182238367 /nfs/dbraw/zinc/23/83/67/182238367.db2.gz VZHZHNUJDXATLI-VHSXEESVSA-N 0 0 312.772 2.747 10 0 DFAERN Nc1ccc(NC(=O)Cn2cnc3ccccc32)c(Cl)c1 ZINC000021009105 182259490 /nfs/dbraw/zinc/25/94/90/182259490.db2.gz FZWUVRQNECPJOU-UHFFFAOYSA-N 0 0 300.749 2.911 10 0 DFAERN O=C(NCc1ccccc1Cl)[C@H]1CNc2ccccc2O1 ZINC000021010563 182259835 /nfs/dbraw/zinc/25/98/35/182259835.db2.gz CZMMREOOMZQRPN-OAHLLOKOSA-N 0 0 302.761 2.829 10 0 DFAERN Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1 ZINC000021023142 182261342 /nfs/dbraw/zinc/26/13/42/182261342.db2.gz GKWPTTHGQZTWOH-RMKNXTFCSA-N 0 0 306.321 2.531 10 0 DFAERN C[C@H](Sc1nncs1)C(=O)Nc1cc(Cl)ccc1N ZINC000021810940 182291774 /nfs/dbraw/zinc/29/17/74/182291774.db2.gz JIYZNTWVXWQPFW-LURJTMIESA-N 0 0 314.823 2.893 10 0 DFAERN Nc1cc(S(=O)(=O)Nc2cccc(F)c2)ccc1Cl ZINC000021814795 182292593 /nfs/dbraw/zinc/29/25/93/182292593.db2.gz AIQYLECIICNJFH-UHFFFAOYSA-N 0 0 300.742 2.862 10 0 DFAERN Cc1ccc2nc(NC(=O)Cn3nnc4ccccc43)sc2c1 ZINC000021889443 182296618 /nfs/dbraw/zinc/29/66/18/182296618.db2.gz FZYROEYKJBHWAL-UHFFFAOYSA-N 0 0 323.381 2.988 10 0 DFAERN COc1cc(N)ccc1NC(=O)COc1ccc(C)cc1C ZINC000022051683 182306526 /nfs/dbraw/zinc/30/65/26/182306526.db2.gz HFIVALKGDKOLIP-UHFFFAOYSA-N 0 0 300.358 2.912 10 0 DFAERN COC(=O)CC(=Nc1c(C)cc(C)cc1C)C(=O)NC(C)C ZINC000021946211 182299314 /nfs/dbraw/zinc/29/93/14/182299314.db2.gz NYPXDUWFUFWKOW-ZROIWOOFSA-N 0 0 304.390 2.605 10 0 DFAERN CCOc1ccc(NC2=CC(=O)N(Cc3ccccc3)C2=O)cc1 ZINC000021945334 182299564 /nfs/dbraw/zinc/29/95/64/182299564.db2.gz GNXDLJVUFYNIEP-UHFFFAOYSA-N 0 0 322.364 2.950 10 0 DFAERN O=C(OCc1ccccc1)[C@@H]1Cc2c3ccccc3[nH]c2CN1 ZINC000027557748 182477504 /nfs/dbraw/zinc/47/75/04/182477504.db2.gz PSTDRLUXXSVTJJ-KRWDZBQOSA-N 0 0 306.365 2.926 10 0 DFAERN CC(C)N(C[C@H](O)c1cc(O)cc(O)c1)c1ccc(O)cc1 ZINC000034187923 182730335 /nfs/dbraw/zinc/73/03/35/182730335.db2.gz OJVMEPTWKHZYNS-KRWDZBQOSA-N 0 0 303.358 2.752 10 0 DFAERN O=c1[nH]c(-c2ccccc2)nc2nc(N3CCCCC3)ncc12 ZINC000035066975 182750884 /nfs/dbraw/zinc/75/08/84/182750884.db2.gz GLCRZGHAAOUCQV-UHFFFAOYSA-N 0 0 307.357 2.783 10 0 DFAERN O=C1CCC(=O)N1CCCc1ccc(-c2ccc(F)cc2)nc1 ZINC000034872979 182741132 /nfs/dbraw/zinc/74/11/32/182741132.db2.gz WTKGKLZRNCQUKX-UHFFFAOYSA-N 0 0 312.344 2.969 10 0 DFAERN CCOC(=O)N1CCO[C@H](c2ccc(Br)cc2)C1 ZINC000036134440 182805967 /nfs/dbraw/zinc/80/59/67/182805967.db2.gz RNQIPTWUOMNHHS-LBPRGKRZSA-N 0 0 314.179 2.979 10 0 DFAERN C[C@@H](C(=O)Nc1ccc(F)cc1Cl)N1C[C@H](C)O[C@@H](C)C1 ZINC000037185783 182871157 /nfs/dbraw/zinc/87/11/57/182871157.db2.gz FLKASMHBJFNCJN-DCAQKATOSA-N 0 0 314.788 2.915 10 0 DFAERN O=C(Nc1cccc(F)c1)[C@H]1CCN(c2cccc(F)c2)C1=O ZINC000037574752 182909719 /nfs/dbraw/zinc/90/97/19/182909719.db2.gz ZIGIAQONJCBDEO-OAHLLOKOSA-N 0 0 316.307 2.956 10 0 DFAERN [NH3+][C@H](CCSCCOc1c(Cl)cccc1Cl)C(=O)[O-] ZINC000037735926 182921873 /nfs/dbraw/zinc/92/18/73/182921873.db2.gz WNBFEHUEZDBENG-SNVBAGLBSA-N 0 0 324.229 2.907 10 0 DFAERN CC[C@@H]1CCCN1S(=O)(=O)c1cc(N)c(C)c(Cl)c1 ZINC000037912791 182936531 /nfs/dbraw/zinc/93/65/31/182936531.db2.gz OCRSCOAUTMBVKZ-SNVBAGLBSA-N 0 0 302.827 2.794 10 0 DFAERN C[C@@](Nc1ccc(Br)cc1)(C(N)=O)c1ccncc1 ZINC000037951074 182941789 /nfs/dbraw/zinc/94/17/89/182941789.db2.gz FPIGEGWMYVWDNA-AWEZNQCLSA-N 0 0 320.190 2.657 10 0 DFAERN CCn1cc(NC(=O)c2cc(Cl)nc(Cl)c2)ccc1=O ZINC000038102334 182989635 /nfs/dbraw/zinc/98/96/35/182989635.db2.gz GMKKCRCBHYMLRE-UHFFFAOYSA-N 0 0 312.156 2.822 10 0 DFAERN O=S(=O)(NCc1ccccc1)c1nc2ccccc2s1 ZINC000038880936 183012269 /nfs/dbraw/zinc/01/22/69/183012269.db2.gz PIFBXDVDAAEVBK-UHFFFAOYSA-N 0 0 304.396 2.775 10 0 DFAERN OCc1ccc(-c2ccc(I)cc2)nc1 ZINC000039927646 183023089 /nfs/dbraw/zinc/02/30/89/183023089.db2.gz PRFJTVPCLJRLOZ-UHFFFAOYSA-N 0 0 311.122 2.846 10 0 DFAERN Cn1cc(C(=O)NCc2ccccc2)c(=O)c2cccc(F)c21 ZINC000039963073 183025311 /nfs/dbraw/zinc/02/53/11/183025311.db2.gz USJLWLJOXXWISO-UHFFFAOYSA-N 0 0 310.328 2.608 10 0 DFAERN Cn1cc(C(=O)NCCc2ccccc2)c(=O)c2cccc(F)c21 ZINC000039963076 183025431 /nfs/dbraw/zinc/02/54/31/183025431.db2.gz ZIKDJKRZVXTFPM-UHFFFAOYSA-N 0 0 324.355 2.650 10 0 DFAERN Cc1cc(C)nc(NC(=O)CSc2nc3ccccc3[nH]2)n1 ZINC000040176170 183044208 /nfs/dbraw/zinc/04/42/08/183044208.db2.gz ZSAWCRNUTOZIHV-UHFFFAOYSA-N 0 0 313.386 2.701 10 0 DFAERN CCOCCn1c(CCCCCNC(C)=O)nc2ccccc21 ZINC000040211025 183045525 /nfs/dbraw/zinc/04/55/25/183045525.db2.gz GRTREGNZCRYDOR-UHFFFAOYSA-N 0 0 317.433 2.922 10 0 DFAERN CCCN(CCC)C(=O)Cn1c(COC)nc2ccccc21 ZINC000040232118 183048903 /nfs/dbraw/zinc/04/89/03/183048903.db2.gz FTMMDJARJBTHTC-UHFFFAOYSA-N 0 0 303.406 2.831 10 0 DFAERN Cc1cc(Nc2ncnc(Nc3ccc(F)cc3)c2N)no1 ZINC000040681009 183117152 /nfs/dbraw/zinc/11/71/52/183117152.db2.gz GNXCQHIFDRNCKZ-UHFFFAOYSA-N 0 0 300.297 2.982 10 0 DFAERN COc1ccccc1Oc1ncnc(Nc2cc(C)on2)c1N ZINC000040681180 183117244 /nfs/dbraw/zinc/11/72/44/183117244.db2.gz GECMDHVQIYPDNG-UHFFFAOYSA-N 0 0 313.317 2.900 10 0 DFAERN Cc1ccnc(Nc2ncnc(Nc3ncccc3C)c2N)c1 ZINC000040701317 183119763 /nfs/dbraw/zinc/11/97/63/183119763.db2.gz SQWLSQNWFKBYTD-UHFFFAOYSA-N 0 0 307.361 2.953 10 0 DFAERN COCCNc1ncnc(Nc2cc(Cl)ccc2OC)c1N ZINC000040702474 183120084 /nfs/dbraw/zinc/12/00/84/183120084.db2.gz CLUAXFMXKNBZQX-UHFFFAOYSA-N 0 0 323.784 2.523 10 0 DFAERN Cc1cccc(Nc2ncnc(-n3nnc4ccccc43)c2N)c1 ZINC000040781740 183132977 /nfs/dbraw/zinc/13/29/77/183132977.db2.gz FKOHYGSTSIGILQ-UHFFFAOYSA-N 0 0 317.356 2.845 10 0 DFAERN COCCNc1ncnc(Nc2cccc3nc(C)ccc32)c1N ZINC000040784011 183133786 /nfs/dbraw/zinc/13/37/86/183133786.db2.gz PYDOFMLQEJAIDY-UHFFFAOYSA-N 0 0 324.388 2.717 10 0 DFAERN CN(CCc1ccncc1)c1ncc(Br)cc1N ZINC000040713837 183122182 /nfs/dbraw/zinc/12/21/82/183122182.db2.gz YMCQFBYIKSVSAK-UHFFFAOYSA-N 0 0 307.195 2.500 10 0 DFAERN CN(C)c1ncnc(Nc2ccc(Br)cc2)c1N ZINC000040723510 183124576 /nfs/dbraw/zinc/12/45/76/183124576.db2.gz NXYKGGZXALYTKC-UHFFFAOYSA-N 0 0 308.183 2.631 10 0 DFAERN CN(C)c1ncnc(Nc2cccc(Br)c2)c1N ZINC000040723587 183124591 /nfs/dbraw/zinc/12/45/91/183124591.db2.gz XWMGWYCKSKAHLY-UHFFFAOYSA-N 0 0 308.183 2.631 10 0 DFAERN CCC(=O)N(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 ZINC000040966244 183152885 /nfs/dbraw/zinc/15/28/85/183152885.db2.gz LIXBZZDABKAETD-UHFFFAOYSA-N 0 0 319.382 2.827 10 0 DFAERN O=C(C1CC1)N(c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000040992255 183155440 /nfs/dbraw/zinc/15/54/40/183155440.db2.gz XKGQWDXPEOQIJP-UHFFFAOYSA-N 0 0 301.367 2.819 10 0 DFAERN COc1ccccc1CCNC(=O)c1nnc(-c2ccccc2)o1 ZINC000041124396 183168965 /nfs/dbraw/zinc/16/89/65/183168965.db2.gz GSTOAEVWRMZOCZ-UHFFFAOYSA-N 0 0 323.352 2.718 10 0 DFAERN COc1ccc(Cl)cc1CS(=O)(=O)c1ccc(N)cc1 ZINC000041562544 183202377 /nfs/dbraw/zinc/20/23/77/183202377.db2.gz YXBKFMBEZSYNPY-UHFFFAOYSA-N 0 0 311.790 2.905 10 0 DFAERN COc1cccc(CN(C)C(=O)C(C)(C)Br)c1 ZINC000041692525 183217617 /nfs/dbraw/zinc/21/76/17/183217617.db2.gz IUZPDYUAHUGSCW-UHFFFAOYSA-N 0 0 300.196 2.827 10 0 DFAERN COc1ccccc1CN(C)C(=O)C(C)(C)Br ZINC000041698167 183217875 /nfs/dbraw/zinc/21/78/75/183217875.db2.gz BLSZVIZJNSQMMZ-UHFFFAOYSA-N 0 0 300.196 2.827 10 0 DFAERN CC(C)[C@@H](C)N(C)S(=O)(=O)c1cc(N)c(F)cc1Cl ZINC000042269529 183248735 /nfs/dbraw/zinc/24/87/35/183248735.db2.gz QSXMRXALNYFSPY-MRVPVSSYSA-N 0 0 308.806 2.726 10 0 DFAERN COCCCN(CCOC)c1ccc(Br)cc1N ZINC000042420917 183267849 /nfs/dbraw/zinc/26/78/49/183267849.db2.gz ITXJTLDDMSGISP-UHFFFAOYSA-N 0 0 317.227 2.521 10 0 DFAERN CC(C)N(CCC(N)=S)C(=O)c1cc(Cl)ccc1O ZINC000042528781 183281221 /nfs/dbraw/zinc/28/12/21/183281221.db2.gz KNNCXSXKNPEMJX-UHFFFAOYSA-N 0 0 300.811 2.572 10 0 DFAERN O=S(=O)(c1cnc(Cl)s1)N(CC(F)(F)F)C1CC1 ZINC000042777061 183307639 /nfs/dbraw/zinc/30/76/39/183307639.db2.gz QRAQSTZAJZDOGN-UHFFFAOYSA-N 0 0 320.745 2.512 10 0 DFAERN Cc1[nH]nc(N)c1C(=O)N[C@@H](C)c1ccc(Br)cc1 ZINC000044388492 183407363 /nfs/dbraw/zinc/40/73/63/183407363.db2.gz ZZRWRSUJSZEYSW-ZETCQYMHSA-N 0 0 323.194 2.554 10 0 DFAERN O=c1c2c(nnn1Cc1ccccc1)N(c1ccccc1)NC2 ZINC000105974063 194175861 /nfs/dbraw/zinc/17/58/61/194175861.db2.gz DJTNOFZBRSYANF-HZPDHXFCSA-N 0 0 305.341 2.844 10 0 DFAERN OCc1cn(-c2ccc(Br)cc2C(F)(F)F)nn1 ZINC000052221095 183854726 /nfs/dbraw/zinc/85/47/26/183854726.db2.gz AQHBLBITPGRXBV-UHFFFAOYSA-N 0 0 322.084 2.541 10 0 DFAERN CCC(CC)(CO)NC(=O)c1cccc(Br)c1 ZINC000053069986 183885567 /nfs/dbraw/zinc/88/55/67/183885567.db2.gz CYIAIKGRNHLDLT-UHFFFAOYSA-N 0 0 300.196 2.730 10 0 DFAERN CC[C@H](C)Cn1nnnc1-c1cc(N)ccc1Br ZINC000054490748 183941978 /nfs/dbraw/zinc/94/19/78/183941978.db2.gz DTYWLSWMEDOUST-QMMMGPOBSA-N 0 0 310.199 2.731 10 0 DFAERN CC1(C)COC(Cn2cncn2)(c2occ3ccccc32)OC1 ZINC000060261427 184145773 /nfs/dbraw/zinc/14/57/73/184145773.db2.gz CYKBHUYPUVPTAM-UHFFFAOYSA-N 0 0 313.357 2.950 10 0 DFAERN CCOC(=O)C[C@](C)(O)c1ccc(F)c(Br)c1 ZINC000061689877 184182786 /nfs/dbraw/zinc/18/27/86/184182786.db2.gz PBWPOAOMANTRQF-LBPRGKRZSA-N 0 0 305.143 2.749 10 0 DFAERN CCCn1cc(Br)cc1C(=O)N1CCCOCC1 ZINC000061933027 184196669 /nfs/dbraw/zinc/19/66/69/184196669.db2.gz YZWLCWPWTKQZFR-UHFFFAOYSA-N 0 0 315.211 2.523 10 0 DFAERN O=S1(=O)CC[C@@H](Nc2ccc(C(F)(F)F)cc2Cl)C1 ZINC000062961933 184262234 /nfs/dbraw/zinc/26/22/34/184262234.db2.gz FFNDEUXOZWPKRM-MRVPVSSYSA-N 0 0 313.728 2.958 10 0 DFAERN Nc1ccc(Cl)c(NC(=O)C[S@](=O)C2CCCC2)c1 ZINC000062830297 184254947 /nfs/dbraw/zinc/25/49/47/184254947.db2.gz PUMZVFJQHRKSHM-LJQANCHMSA-N 0 0 300.811 2.552 10 0 DFAERN Nc1ccc(Cl)cc1NC(=O)C[S@](=O)C1CCCC1 ZINC000062830333 184255273 /nfs/dbraw/zinc/25/52/73/184255273.db2.gz UNQVRRJCLJRWNW-LJQANCHMSA-N 0 0 300.811 2.552 10 0 DFAERN Cc1nccn1CCOc1ccc(C=O)cc1Br ZINC000062702900 184248133 /nfs/dbraw/zinc/24/81/33/184248133.db2.gz SGZPCJOPOLWZBC-UHFFFAOYSA-N 0 0 309.163 2.846 10 0 DFAERN CCC(=O)N1CCC(NC(=O)Nc2cccc(Cl)c2)CC1 ZINC000064539912 184298985 /nfs/dbraw/zinc/29/89/85/184298985.db2.gz FQDHULKYANYCSQ-UHFFFAOYSA-N 0 0 309.797 2.863 10 0 DFAERN CCCc1nc(C)c2c(=O)n(Cc3ccc(OC)cc3)ccn12 ZINC000065240076 184316849 /nfs/dbraw/zinc/31/68/49/184316849.db2.gz NYHIDAOGXKSTKO-UHFFFAOYSA-N 0 0 311.385 2.814 10 0 DFAERN CN(C)C(=O)[C@H]1CN(C(=O)c2cccs2)CC12CCCCC2 ZINC000065266238 184319174 /nfs/dbraw/zinc/31/91/74/184319174.db2.gz VXBVPAIPRJFQBI-CYBMUJFWSA-N 0 0 320.458 2.859 10 0 DFAERN CCCc1nc(C)cc(NCc2nc3ccccc3c(=O)[nH]2)n1 ZINC000065372570 184329817 /nfs/dbraw/zinc/32/98/17/184329817.db2.gz BIVMUHYXWGPUKT-UHFFFAOYSA-N 0 0 309.373 2.586 10 0 DFAERN COc1ccc(OC)c([C@H]2CCN(c3ncnc4[nH]ccc43)C2)c1 ZINC000065376267 184331436 /nfs/dbraw/zinc/33/14/36/184331436.db2.gz FSORLIKMXJNMTB-LBPRGKRZSA-N 0 0 324.384 2.969 10 0 DFAERN Cc1cnc(CNc2ncc3c(n2)CCN3c2ccccc2)cn1 ZINC000065470332 184350591 /nfs/dbraw/zinc/35/05/91/184350591.db2.gz BDISUYOSKZKSTH-UHFFFAOYSA-N 0 0 318.384 2.881 10 0 DFAERN COC(=O)Cc1cc(OC(F)F)cc(OC(F)(F)F)c1 ZINC000616577166 399486540 /nfs/dbraw/zinc/48/65/40/399486540.db2.gz WDPNIYPLONGQKR-UHFFFAOYSA-N 0 0 300.179 2.902 10 0 DFAERN NC(=O)N1CCc2ccccc2[C@@H]1c1cccc2nnccc21 ZINC000616585347 399486919 /nfs/dbraw/zinc/48/69/19/399486919.db2.gz OLSWWAINCOXORN-QGZVFWFLSA-N 0 0 304.353 2.656 10 0 DFAERN CS(=O)(=O)[C@H]1c2ccccc2CCN1Cc1ccccc1 ZINC000616589359 399486941 /nfs/dbraw/zinc/48/69/41/399486941.db2.gz YOLXZJXIWUYLLZ-KRWDZBQOSA-N 0 0 301.411 2.788 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@@H](c2ccc(CCO)cc2)C1 ZINC000616596913 399487683 /nfs/dbraw/zinc/48/76/83/399487683.db2.gz DVTHZIVECKENGE-INIZCTEOSA-N 0 0 321.417 2.572 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@@H](c2ccccc2CO)C1 ZINC000616599495 399487833 /nfs/dbraw/zinc/48/78/33/399487833.db2.gz ZPJAXDGUJCTIDX-AWEZNQCLSA-N 0 0 307.390 2.530 10 0 DFAERN CC(=O)Nc1ccccc1[C@H]1CCN(CCO)c2ccccc21 ZINC000616591049 399487870 /nfs/dbraw/zinc/48/78/70/399487870.db2.gz WFXAPWMNZPLNBM-OAHLLOKOSA-N 0 0 310.397 2.979 10 0 DFAERN CS(=O)(=O)N1CCCC[C@H](c2cccc3cnccc32)C1 ZINC000616601295 399488360 /nfs/dbraw/zinc/48/83/60/399488360.db2.gz HDPNLBJTKLIGLZ-AWEZNQCLSA-N 0 0 304.415 2.764 10 0 DFAERN CS(=O)(=O)N1CCC[C@H](c2ccc3ncccc3c2)CC1 ZINC000616600429 399488571 /nfs/dbraw/zinc/48/85/71/399488571.db2.gz IYPVBPXMBVOZIZ-ZDUSSCGKSA-N 0 0 304.415 2.764 10 0 DFAERN COc1cccc([C@@H]2CCN(S(=O)(=O)c3ccccc3)C2)c1 ZINC000616612513 399489040 /nfs/dbraw/zinc/48/90/40/399489040.db2.gz BZEALMQPOZVACG-OAHLLOKOSA-N 0 0 317.410 2.873 10 0 DFAERN Nc1ccc(C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000616609422 399489208 /nfs/dbraw/zinc/48/92/08/399489208.db2.gz WOPZNOPNZFATKD-UHFFFAOYSA-N 0 0 316.426 2.837 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCCC[C@H]1c1ncc[nH]1 ZINC000616625766 399491918 /nfs/dbraw/zinc/49/19/18/399491918.db2.gz VWEFFVQGMXRHJA-ZDUSSCGKSA-N 0 0 308.426 2.852 10 0 DFAERN CCOC(=O)N1CCC(CCNC(=O)OC(C)(C)C)CC1 ZINC000616619309 399490054 /nfs/dbraw/zinc/49/00/54/399490054.db2.gz JMWYUIAWHMFGFO-UHFFFAOYSA-N 0 0 300.399 2.770 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCC[C@@H]1c1ccncn1 ZINC000616614312 399490121 /nfs/dbraw/zinc/49/01/21/399490121.db2.gz DKLUNPSQPIDWDY-CQSZACIVSA-N 0 0 306.410 2.528 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCC[C@H]1c1cccnn1 ZINC000616616707 399490205 /nfs/dbraw/zinc/49/02/05/399490205.db2.gz VAFZJAWOFCHTFX-AWEZNQCLSA-N 0 0 306.410 2.528 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@H]1c1ncccn1 ZINC000616623915 399490845 /nfs/dbraw/zinc/49/08/45/399490845.db2.gz NZKIYXLADPLZMV-HNNXBMFYSA-N 0 0 317.414 2.783 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@@H](c2cccc(CCO)c2)C1 ZINC000616645016 399494376 /nfs/dbraw/zinc/49/43/76/399494376.db2.gz SBRRNGXWUULBFY-OAHLLOKOSA-N 0 0 307.390 2.530 10 0 DFAERN CCOC(=O)c1ccc([C@H]2COCCCN2C(=O)OCC)cc1 ZINC000616645729 399494384 /nfs/dbraw/zinc/49/43/84/399494384.db2.gz AJAOPGDZSRNJQB-OAHLLOKOSA-N 0 0 321.373 2.783 10 0 DFAERN CC(=O)Nc1ccccc1[C@@H]1CNCCN1C(=O)OC(C)(C)C ZINC000616636711 399493642 /nfs/dbraw/zinc/49/36/42/399493642.db2.gz XKYYVPPOQAWILR-HNNXBMFYSA-N 0 0 319.405 2.526 10 0 DFAERN CC(C)(C)OC(=O)N1CCCOC[C@H]1c1cccc(CO)c1 ZINC000616645858 399494200 /nfs/dbraw/zinc/49/42/00/399494200.db2.gz BUVADAYJHXEUEO-HNNXBMFYSA-N 0 0 307.390 2.877 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@H](c2cccc(CCO)c2)C1 ZINC000616643062 399494219 /nfs/dbraw/zinc/49/42/19/399494219.db2.gz SBRRNGXWUULBFY-HNNXBMFYSA-N 0 0 307.390 2.530 10 0 DFAERN CC(=O)N1CCN[C@@H](c2cccc(NC(=O)OC(C)(C)C)c2)C1 ZINC000616652307 399495235 /nfs/dbraw/zinc/49/52/35/399495235.db2.gz DIKGOQWVHPGBRF-OAHLLOKOSA-N 0 0 319.405 2.526 10 0 DFAERN CC(=O)N1c2ccccc2CC[C@@H]1S(=O)(=O)c1ccccc1 ZINC000616668071 399496565 /nfs/dbraw/zinc/49/65/65/399496565.db2.gz GBICQDTWHVABKG-KRWDZBQOSA-N 0 0 315.394 2.786 10 0 DFAERN CS(=O)(=O)N1C[C@H](c2ccc(F)cc2)Cc2ccccc21 ZINC000616673646 399497008 /nfs/dbraw/zinc/49/70/08/399497008.db2.gz PWEANIRWNQNFRC-CQSZACIVSA-N 0 0 305.374 2.932 10 0 DFAERN CC(C)(C)OC(=O)N1CCc2ccccc2[C@@H]1c1cn[nH]n1 ZINC000616677268 399497499 /nfs/dbraw/zinc/49/74/99/399497499.db2.gz YVDYPFXXQNNFOC-CQSZACIVSA-N 0 0 300.362 2.687 10 0 DFAERN NS(=O)(=O)N1c2ccccc2NC[C@H]1c1cccc(Cl)c1 ZINC000616683794 399498110 /nfs/dbraw/zinc/49/81/10/399498110.db2.gz JJRJDYPCHBGHQO-AWEZNQCLSA-N 0 0 323.805 2.517 10 0 DFAERN O=S(=O)(c1ccccc1)N1c2ccccc2NC[C@H]1C(F)F ZINC000616682820 399498135 /nfs/dbraw/zinc/49/81/35/399498135.db2.gz CQCVETBKXYCDTI-AWEZNQCLSA-N 0 0 324.352 2.941 10 0 DFAERN CS(=O)(=O)N1c2ccccc2NC[C@@H]1c1ccccc1F ZINC000616684274 399498138 /nfs/dbraw/zinc/49/81/38/399498138.db2.gz JXLRCYCTDUZIFO-OAHLLOKOSA-N 0 0 306.362 2.759 10 0 DFAERN CC(C)(C)OC(=O)N[C@H]1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000113466025 194595430 /nfs/dbraw/zinc/59/54/30/194595430.db2.gz COMNKHFGFGFCDN-QWRGUYRKSA-N 0 0 300.399 2.957 10 0 DFAERN CNc1ccc([C@H]2CNc3ccccc3N2S(C)(=O)=O)cc1 ZINC000616686123 399499003 /nfs/dbraw/zinc/49/90/03/399499003.db2.gz XEECSQLTFBXZAF-MRXNPFEDSA-N 0 0 317.414 2.661 10 0 DFAERN CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)c2ccccc2N1 ZINC000616689847 399499386 /nfs/dbraw/zinc/49/93/86/399499386.db2.gz ISKROUGCVXFWCG-LBPRGKRZSA-N 0 0 306.362 2.785 10 0 DFAERN COc1ccc([C@H]2Cc3ccccc3N(S(C)(=O)=O)C2)cc1 ZINC000616691304 399499606 /nfs/dbraw/zinc/49/96/06/399499606.db2.gz XTNXGZWQHHDFSX-HNNXBMFYSA-N 0 0 317.410 2.801 10 0 DFAERN CCCCn1c2ccccc2nc1N(CCOC(C)=O)C(C)=O ZINC000002482873 542416087 /nfs/dbraw/zinc/41/60/87/542416087.db2.gz DNYRRGNGJKAXJT-UHFFFAOYSA-N 0 0 317.389 2.752 10 0 DFAERN CCOC(=O)c1cn2cc(Br)c(Cl)cc2n1 ZINC000396176042 257103043 /nfs/dbraw/zinc/10/30/43/257103043.db2.gz DFWQCNMTOFAFJM-UHFFFAOYSA-N 0 0 303.543 2.927 10 0 DFAERN COc1ccc([C@H]2COc3cc(OC)c(O)cc3C2=O)cc1 ZINC000504795222 257138596 /nfs/dbraw/zinc/13/85/96/257138596.db2.gz CPLLLFHHAFALDT-CYBMUJFWSA-N 0 0 300.310 2.768 10 0 DFAERN CO[C@H]1Cc2ccccc2N(C(=O)C[C@@H]2CCCCNC2=O)C1 ZINC000328736993 533306750 /nfs/dbraw/zinc/30/67/50/533306750.db2.gz ZTZCDQASEIQRCC-GJZGRUSLSA-N 0 0 316.401 2.737 10 0 DFAERN C[C@@H]1Oc2ccc(Cl)cc2N(CC(=O)OC2CCCC2)C1=O ZINC000019991410 134642237 /nfs/dbraw/zinc/64/22/37/134642237.db2.gz MDIMCQIRGUPPBT-JTQLQIEISA-N 0 0 323.776 2.940 10 0 DFAERN CC(=O)c1cn(-c2cc(Cl)ccc2Br)nn1 ZINC000309388320 543064090 /nfs/dbraw/zinc/06/40/90/543064090.db2.gz FBJCBXFKXILDBK-UHFFFAOYSA-N 0 0 300.543 2.886 10 0 DFAERN Nc1cccc2c1CCCN2[C@H]1CCc2ccccc2NC1=O ZINC000261964662 146311949 /nfs/dbraw/zinc/31/19/49/146311949.db2.gz YECVOKKEHMXAOQ-SFHVURJKSA-N 0 0 307.397 2.975 10 0 DFAERN O=C(Cc1ccc(Cl)cn1)NCc1ccc2c(n1)CCCC2 ZINC000355332578 147269255 /nfs/dbraw/zinc/26/92/55/147269255.db2.gz IZWNKCBBOHLJPZ-UHFFFAOYSA-N 0 0 315.804 2.868 10 0 DFAERN COc1ccc(Cc2c(C)nc3nc(=S)[nH]n3c2C)cc1 ZINC000049452801 286315604 /nfs/dbraw/zinc/31/56/04/286315604.db2.gz YMOZLZBWFKKHEW-UHFFFAOYSA-N 0 0 300.387 2.629 10 0 DFAERN COc1ccc(Cl)c2c(I)[nH]nc21 ZINC000014986105 286316184 /nfs/dbraw/zinc/31/61/84/286316184.db2.gz QTBJWNKEPXUZNF-UHFFFAOYSA-N 0 0 308.506 2.830 10 0 DFAERN C[C@@H](NCc1cscc1Br)C(=O)N1CCCC1 ZINC000352867267 286488871 /nfs/dbraw/zinc/48/88/71/286488871.db2.gz OYRLQKFHVDMRKY-SECBINFHSA-N 0 0 317.252 2.611 10 0 DFAERN Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl ZINC000134391608 196385766 /nfs/dbraw/zinc/38/57/66/196385766.db2.gz LAKFXHDKVXAFNT-UHFFFAOYSA-N 0 0 300.742 2.862 10 0 DFAERN CC(=O)CSc1nnc(-c2cc(Cl)nc(Cl)c2)n1C ZINC000000166704 425541457 /nfs/dbraw/zinc/54/14/57/425541457.db2.gz BUOZVYNEOJFBED-UHFFFAOYSA-N 0 0 317.201 2.865 10 0 DFAERN COC(=O)c1c[nH]nc1NC(=S)Nc1c(C)cccc1C ZINC000008555458 425671540 /nfs/dbraw/zinc/67/15/40/425671540.db2.gz CHLHQTWZMXGYOK-UHFFFAOYSA-N 0 0 304.375 2.622 10 0 DFAERN CCOc1cc([C@H]([NH3+])C(=O)[O-])ccc1OCc1ccccc1 ZINC000004227593 425619260 /nfs/dbraw/zinc/61/92/60/425619260.db2.gz DQEFIYSDALCJRN-INIZCTEOSA-N 0 0 301.342 2.749 10 0 DFAERN O=C(Nc1ccc2c(c1)CCC2)[C@H]1CCCN(c2cnccn2)C1 ZINC000006747236 425630017 /nfs/dbraw/zinc/63/00/17/425630017.db2.gz AYYZZPAOGDCCHY-INIZCTEOSA-N 0 0 322.412 2.820 10 0 DFAERN c1cnn(CCCNc2nncc(-c3cc4ccccc4o3)n2)c1 ZINC000012431341 425726377 /nfs/dbraw/zinc/72/63/77/425726377.db2.gz JGQWTVRNBWQJSX-UHFFFAOYSA-N 0 0 320.356 2.984 10 0 DFAERN COC(=O)CCCCCCC[C@@H](O)[C@@H](O)CCCCCCO ZINC000014810851 425774879 /nfs/dbraw/zinc/77/48/79/425774879.db2.gz RPJKCXYNOLKCID-CVEARBPZSA-N 0 0 318.454 2.555 10 0 DFAERN O=Cc1n[nH]c2cc(Cl)cc(I)c12 ZINC000014984057 425778601 /nfs/dbraw/zinc/77/86/01/425778601.db2.gz NNURIFBBBGRMPS-UHFFFAOYSA-N 0 0 306.490 2.633 10 0 DFAERN CCCNC(=S)Nc1ccccc1I ZINC000013787323 425762540 /nfs/dbraw/zinc/76/25/40/425762540.db2.gz BNVQUJJLYLUBSP-UHFFFAOYSA-N 0 0 320.199 2.988 10 0 DFAERN Cc1cc(C(=O)N(CC2CC2)CC2CCC2)c2cnn(C)c2n1 ZINC000330119364 268352978 /nfs/dbraw/zinc/35/29/78/268352978.db2.gz ZTIFLCXXXBRHDV-UHFFFAOYSA-N 0 0 312.417 2.929 10 0 DFAERN C[C@H]1CCN(C(=O)c2ccncc2Oc2ccccc2)C[C@H]1O ZINC000333033525 268370057 /nfs/dbraw/zinc/37/00/57/268370057.db2.gz CPIUSUGZAVDADL-XJKSGUPXSA-N 0 0 312.369 2.717 10 0 DFAERN CC1(C)CN(C(=O)c2cnn3ncccc23)C[C@@H]1c1ccccc1 ZINC000333043913 268370728 /nfs/dbraw/zinc/37/07/28/268370728.db2.gz PBBYKAPJXCLANU-MRXNPFEDSA-N 0 0 320.396 2.995 10 0 DFAERN CC(C)[C@H]1CN(c2nnc(-c3ccccn3)n2C(C)C)CCO1 ZINC000333061107 268372093 /nfs/dbraw/zinc/37/20/93/268372093.db2.gz DUGGTWOHCCLTPQ-OAHLLOKOSA-N 0 0 315.421 2.782 10 0 DFAERN CCO[C@@H]1C[C@H](N(C)C(=O)c2ccnc3[nH]c(C)nc32)C1(C)C ZINC000333190120 268381164 /nfs/dbraw/zinc/38/11/64/268381164.db2.gz VOTBNBBGKDOHPQ-QWHCGFSZSA-N 0 0 316.405 2.542 10 0 DFAERN O=C(Cc1noc2ccc(F)cc21)N1CCO[C@@H]2CCCC[C@H]21 ZINC000333210390 268382785 /nfs/dbraw/zinc/38/27/85/268382785.db2.gz ZNMOBUSWTRUIHN-GDBMZVCRSA-N 0 0 318.348 2.679 10 0 DFAERN CC(C)n1c(C2CC2)nnc1N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000333223431 268384278 /nfs/dbraw/zinc/38/42/78/268384278.db2.gz MQZMSAMKXBRPAW-YOEHRIQHSA-N 0 0 304.438 2.868 10 0 DFAERN CO[C@@]1(C)CCCN(c2nnc([C@@H]3CCCO3)n2C(C)C)C1 ZINC000333252129 268386108 /nfs/dbraw/zinc/38/61/08/268386108.db2.gz SDAWDSXFQWTMGH-BBRMVZONSA-N 0 0 308.426 2.716 10 0 DFAERN CC[C@@H]1CO[C@H](C)CN1C(=O)NC1CCC2(CCOCC2)CC1 ZINC000333272201 268388114 /nfs/dbraw/zinc/38/81/14/268388114.db2.gz HLHNMTGAECXRCU-GDBMZVCRSA-N 0 0 324.465 2.935 10 0 DFAERN CC(C)n1c([C@H]2CCCCO2)nnc1N1CCOCC2(CC2)C1 ZINC000333282538 268388924 /nfs/dbraw/zinc/38/89/24/268388924.db2.gz YDCPBSNHSYBOJK-CQSZACIVSA-N 0 0 320.437 2.717 10 0 DFAERN C[C@@H]1CC[C@@H](NC(=O)N2CCC[C@H](c3nnc(C4CC4)[nH]3)C2)C1 ZINC000333313011 268391587 /nfs/dbraw/zinc/39/15/87/268391587.db2.gz JQGVHHZBQICTBS-KWCYVHTRSA-N 0 0 317.437 2.760 10 0 DFAERN Cc1ncc(NC(=O)N(C)[C@H](C)c2cnn(C)c2)c(C2CC2)n1 ZINC000333351278 268393369 /nfs/dbraw/zinc/39/33/69/268393369.db2.gz VVHNLDHLAJVHJZ-SNVBAGLBSA-N 0 0 314.393 2.621 10 0 DFAERN Cc1noc([C@@H]2CC[C@H](CNC(=O)[C@@H]3CC[C@@H](C)[C@@H](C)C3)O2)n1 ZINC000333403783 268396118 /nfs/dbraw/zinc/39/61/18/268396118.db2.gz IZRAFGRBPMSNEX-BJBXXJATSA-N 0 0 321.421 2.787 10 0 DFAERN O=C([C@@H]1CCc2cccnc21)N(CCO)CC1CCCCC1 ZINC000333406137 268396228 /nfs/dbraw/zinc/39/62/28/268396228.db2.gz GLXPZWNRNHVZDZ-MRXNPFEDSA-N 0 0 302.418 2.513 10 0 DFAERN CC(C)(C)OC(=O)[C@H](N)Cc1ccc(OC(F)(F)F)cc1 ZINC000071241883 425982921 /nfs/dbraw/zinc/98/29/21/425982921.db2.gz NSQCPDZVTYYOAN-LLVKDONJSA-N 0 0 305.296 2.797 10 0 DFAERN CN(c1ccc(Cl)nn1)[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000095074184 426362497 /nfs/dbraw/zinc/36/24/97/426362497.db2.gz IUPAEGVFRXHJQL-JTQLQIEISA-N 0 0 312.801 2.576 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](CNc2nc3cccnc3[nH]2)C1 ZINC000095083936 426363013 /nfs/dbraw/zinc/36/30/13/426363013.db2.gz SNIBDICMLAEMIU-NSHDSACASA-N 0 0 317.393 2.627 10 0 DFAERN COc1ccc2oc(-c3nc(Br)cnc3N)nc2c1 ZINC000095081445 426363169 /nfs/dbraw/zinc/36/31/69/426363169.db2.gz PSVHFYCJKCBKKT-UHFFFAOYSA-N 0 0 321.134 2.638 10 0 DFAERN COc1ccc(Cn2c3ccccc3nc2N2CC[C@@H](O)C2)cc1 ZINC000095076351 426363577 /nfs/dbraw/zinc/36/35/77/426363577.db2.gz NRRQILMDIBNJRQ-OAHLLOKOSA-N 0 0 323.396 2.664 10 0 DFAERN CC(C)(C)[C@H](COC(N)=O)Oc1cc(Br)ccn1 ZINC000095079789 426363793 /nfs/dbraw/zinc/36/37/93/426363793.db2.gz GPFMXCRWEVSRQC-VIFPVBQESA-N 0 0 317.183 2.733 10 0 DFAERN CC(C)(C)OC(=O)N1CCCC[C@H]1CNCC(=O)c1ccco1 ZINC000095086517 426364125 /nfs/dbraw/zinc/36/41/25/426364125.db2.gz SJJRKMLWJRWIGU-ZDUSSCGKSA-N 0 0 322.405 2.842 10 0 DFAERN C[C@@H](OC[C@H]1CCN(C(=O)OC(C)(C)C)C1)c1cnccn1 ZINC000095089424 426365237 /nfs/dbraw/zinc/36/52/37/426365237.db2.gz OAHXXYFOEBHBMW-OLZOCXBDSA-N 0 0 307.394 2.811 10 0 DFAERN Cc1ccnc([S@@](=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000095090347 426365911 /nfs/dbraw/zinc/36/59/11/426365911.db2.gz OWCSTTKESOWBHP-JOCHJYFZSA-N 0 0 324.446 2.897 10 0 DFAERN CCOc1cn(S(=O)(=O)c2ccc(C)cc2)c2ncccc12 ZINC000095936910 426374399 /nfs/dbraw/zinc/37/43/99/426374399.db2.gz CNCOHMSODKPDLL-UHFFFAOYSA-N 0 0 316.382 2.980 10 0 DFAERN COC1=CC=C(C(=O)Nc2ccccc2)C[C@@]1(N)C(F)(F)F ZINC000095932140 426374570 /nfs/dbraw/zinc/37/45/70/426374570.db2.gz CSWLNDRRRUGZFC-AWEZNQCLSA-N 0 0 312.291 2.745 10 0 DFAERN CC(C)(C)OC(=O)N1CCN(c2cccc3n[nH]cc32)CC1 ZINC000095830889 426374978 /nfs/dbraw/zinc/37/49/78/426374978.db2.gz IVXDTYMAMQEGKV-UHFFFAOYSA-N 0 0 302.378 2.620 10 0 DFAERN NC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1c1ccccc1 ZINC000095930145 426375341 /nfs/dbraw/zinc/37/53/41/426375341.db2.gz TUSUIZAQVBAKNK-SJORKVTESA-N 0 0 324.380 2.524 10 0 DFAERN O=C(Nc1ccc(NC2CCOCC2)cc1)[C@H]1CCCCO1 ZINC000153507998 426388476 /nfs/dbraw/zinc/38/84/76/426388476.db2.gz YFILVQOPBPPUEI-MRXNPFEDSA-N 0 0 304.390 2.785 10 0 DFAERN NC(=O)CC[S@@](=O)Cc1ccccc1-c1ccc(F)cc1 ZINC000219754326 426573553 /nfs/dbraw/zinc/57/35/53/426573553.db2.gz LJDKJTLOTAZPDZ-OAQYLSRUSA-N 0 0 305.374 2.617 10 0 DFAERN CCC(=O)Nc1cc2sc(=NN)[nH]c2c(Br)c1 ZINC000226309109 426617886 /nfs/dbraw/zinc/61/78/86/426617886.db2.gz HAWCOMMNJLZHBG-UHFFFAOYSA-N 0 0 315.196 2.693 10 0 DFAERN Cc1nc(-c2cn3nc(Br)sc3n2)cs1 ZINC000229153560 426636501 /nfs/dbraw/zinc/63/65/01/426636501.db2.gz CTNOZDKWNYQKPJ-UHFFFAOYSA-N 0 0 301.194 2.985 10 0 DFAERN C[C@H]1C[C@H](n2cnc(I)n2)C[C@@H](C)C1 ZINC000251719064 427164342 /nfs/dbraw/zinc/16/43/42/427164342.db2.gz BYMAVFYBSCSBEM-BRPSZJMVSA-N 0 0 305.163 2.880 10 0 DFAERN COc1cccc([C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2CO)c1 ZINC000254793337 427224050 /nfs/dbraw/zinc/22/40/50/427224050.db2.gz PCLPAHXXKYMSHU-DZGCQCFKSA-N 0 0 307.390 2.638 10 0 DFAERN N#Cc1cc(I)c(C=O)cc1C(F)F ZINC000575643382 430087743 /nfs/dbraw/zinc/08/77/43/430087743.db2.gz PDSWQGYMDYJWAT-UHFFFAOYSA-N 0 0 307.037 2.913 10 0 DFAERN OCc1cc(I)c(F)cc1OC(F)F ZINC000575658657 430088455 /nfs/dbraw/zinc/08/84/55/430088455.db2.gz HNTMPNMMCAWJDK-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN Oc1ccc(I)c(OC(F)F)c1F ZINC000575659975 430088833 /nfs/dbraw/zinc/08/88/33/430088833.db2.gz MMJRIDNXGQXVFB-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN Oc1c(I)ccc(F)c1OC(F)F ZINC000575659752 430089148 /nfs/dbraw/zinc/08/91/48/430089148.db2.gz KHZSHQCIFPWASV-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN CCOc1cc(OCC)c(C#N)cc1I ZINC000575651210 430089358 /nfs/dbraw/zinc/08/93/58/430089358.db2.gz SCPUATZQZQBWFQ-UHFFFAOYSA-N 0 0 317.126 2.960 10 0 DFAERN Cc1cc(I)c(OC(F)F)cc1O ZINC000575663777 430090176 /nfs/dbraw/zinc/09/01/76/430090176.db2.gz LQLJABJDBRYKON-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN Cc1cc(O)cc(I)c1OC(F)F ZINC000575663776 430090557 /nfs/dbraw/zinc/09/05/57/430090557.db2.gz LPKFDLKCQXLUDJ-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN NC(=O)c1c(Br)cc(Cl)cc1OC(F)F ZINC000575675292 430090901 /nfs/dbraw/zinc/09/09/01/430090901.db2.gz DYRAKSQKPOJJTF-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN NS(=O)(=O)c1cc(Cl)cc(C(F)F)c1Br ZINC000575675857 430090994 /nfs/dbraw/zinc/09/09/94/430090994.db2.gz KBWSVHAAGUNZKV-UHFFFAOYSA-N 0 0 320.542 2.688 10 0 DFAERN CCOc1cc(I)c(CC)cc1CO ZINC000575694443 430092400 /nfs/dbraw/zinc/09/24/00/430092400.db2.gz FZSJZKYHEXEILC-UHFFFAOYSA-N 0 0 306.143 2.745 10 0 DFAERN NC(=O)c1ccc(OC(F)(F)F)c(Br)c1F ZINC000575689572 430092843 /nfs/dbraw/zinc/09/28/43/430092843.db2.gz SQFIZRXLBVZDIL-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN CCOC(=O)Cc1c(OC)cc(Br)cc1OC ZINC000575698917 430094832 /nfs/dbraw/zinc/09/48/32/430094832.db2.gz DOJMUJXSOOYZIT-UHFFFAOYSA-N 0 0 303.152 2.572 10 0 DFAERN CCOC(=O)Cc1c(Br)c(O)ccc1OCC ZINC000575700931 430095580 /nfs/dbraw/zinc/09/55/80/430095580.db2.gz YVIWWBFYHCUWQE-UHFFFAOYSA-N 0 0 303.152 2.659 10 0 DFAERN CCOC(=O)Cc1cc(OCC)c(OC)cc1Br ZINC000575700802 430095835 /nfs/dbraw/zinc/09/58/35/430095835.db2.gz VDZGASAZDDUNNB-UHFFFAOYSA-N 0 0 317.179 2.962 10 0 DFAERN COC(=O)c1cc(Br)c(OC)cc1OC(F)F ZINC000575711709 430096066 /nfs/dbraw/zinc/09/60/66/430096066.db2.gz ZWKVMQAYFKITGP-UHFFFAOYSA-N 0 0 311.078 2.846 10 0 DFAERN CCOC(=O)c1cc(N)c(I)cc1CC ZINC000575723882 430096506 /nfs/dbraw/zinc/09/65/06/430096506.db2.gz HGIAVJWLCNQPKQ-UHFFFAOYSA-N 0 0 319.142 2.613 10 0 DFAERN CCOC(=O)Cc1ccc(OC(F)F)c(C(F)(F)F)c1N ZINC000575723937 430096528 /nfs/dbraw/zinc/09/65/28/430096528.db2.gz KMKHHIMFBQPVIM-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN COC(=O)Cc1cc(I)c(C)cc1Cl ZINC000575712756 430096873 /nfs/dbraw/zinc/09/68/73/430096873.db2.gz LRFONIDXJDTPKD-UHFFFAOYSA-N 0 0 324.545 2.969 10 0 DFAERN COc1cc(I)cc(N)c1C(F)(F)F ZINC000575729130 430098678 /nfs/dbraw/zinc/09/86/78/430098678.db2.gz ZCHOXKIDCMCVSL-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN Nc1cc(C(F)(F)F)cc(O)c1I ZINC000575728481 430098714 /nfs/dbraw/zinc/09/87/14/430098714.db2.gz QEBXQBZLMQBMJX-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN O=C(c1ccsc1)N1CC[C@@H](Cc2noc(C3CC3)n2)C1 ZINC000575200980 430056416 /nfs/dbraw/zinc/05/64/16/430056416.db2.gz QQSLEZVODXVOHR-JTQLQIEISA-N 0 0 303.387 2.713 10 0 DFAERN COC(=O)CCCC(=O)c1ccc(Br)c(OC)c1 ZINC000575362400 430078831 /nfs/dbraw/zinc/07/88/31/430078831.db2.gz YRJYRSXSAZRUNG-UHFFFAOYSA-N 0 0 315.163 2.984 10 0 DFAERN COC(=O)Cc1cc(Br)cc(N)c1C(F)(F)F ZINC000575380098 430079882 /nfs/dbraw/zinc/07/98/82/430079882.db2.gz UJJSQVBKQSJXBM-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN COC(=O)Cc1c(N)cc(C(F)(F)F)cc1Br ZINC000575380047 430080283 /nfs/dbraw/zinc/08/02/83/430080283.db2.gz QOVOZOLUCYAQAF-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN O=C1CN(Cc2ccccc2)c2ncc(Br)cc2N1 ZINC000575579521 430085009 /nfs/dbraw/zinc/08/50/09/430085009.db2.gz UIUIWABQJFCLPN-UHFFFAOYSA-N 0 0 318.174 2.803 10 0 DFAERN N#Cc1cc(C=O)c(I)c(C(F)F)c1 ZINC000575644273 430087186 /nfs/dbraw/zinc/08/71/86/430087186.db2.gz XLUDARCZDLGPMS-UHFFFAOYSA-N 0 0 307.037 2.913 10 0 DFAERN CCOc1cc(I)c(OC)c(C#N)c1 ZINC000575646459 430087250 /nfs/dbraw/zinc/08/72/50/430087250.db2.gz NNBUQAYTMVPQSC-UHFFFAOYSA-N 0 0 303.099 2.570 10 0 DFAERN CCOc1cc(I)cc(C#N)c1C(C)=O ZINC000575646384 430087539 /nfs/dbraw/zinc/08/75/39/430087539.db2.gz NHQKILBMVCTJES-UHFFFAOYSA-N 0 0 315.110 2.764 10 0 DFAERN CN1c2ccc(Cl)cc2C(c2ccc(O)cc2)=NCC1=O ZINC000005996065 276991798 /nfs/dbraw/zinc/99/17/98/276991798.db2.gz IQFWLIWUKIFGKP-UHFFFAOYSA-N 0 0 300.745 2.859 10 0 in-vitro DFAERN CC(=O)n1ccc2c1ncc(C)c2I ZINC000095938216 277118904 /nfs/dbraw/zinc/11/89/04/277118904.db2.gz KPSLTUNTCYSFBS-UHFFFAOYSA-N 0 0 300.099 2.609 10 0 DFAERN COC(=O)c1cc2c(cc(C(N)=O)cc2Br)s1 ZINC000095080560 277424663 /nfs/dbraw/zinc/42/46/63/277424663.db2.gz YEPXYPXCUFESDE-UHFFFAOYSA-N 0 0 314.160 2.549 10 0 DFAERN CC(C)(C)OC(=O)N1CCC([S@](=O)c2nccs2)CC1 ZINC000095083668 278382990 /nfs/dbraw/zinc/38/29/90/278382990.db2.gz JGWZXAXTZIFLDM-HXUWFJFHSA-N 0 0 316.448 2.650 10 0 DFAERN O=C(Nc1n[nH]c2ccc(Br)cc21)C(F)(F)F ZINC000089196575 280054682 /nfs/dbraw/zinc/05/46/82/280054682.db2.gz OTUUROLZQVREKN-UHFFFAOYSA-N 0 0 308.057 2.826 10 0 DFAERN CC1CCC2(CC1)OC[C@@H](C[NH2+]Cc1cccc(C(=O)[O-])c1)O2 ZINC000263412930 281778478 /nfs/dbraw/zinc/77/84/78/281778478.db2.gz MANPTXZZDYDMNV-CRPOECCBSA-N 0 0 319.401 2.796 10 0 DFAERN Cc1ccc2c(c1)[C@@]1(CCN(C(=O)OC(C)(C)C)C1)C(=O)N2 ZINC000299888922 334258617 /nfs/dbraw/zinc/25/86/17/334258617.db2.gz APYOIITVTMBMET-KRWDZBQOSA-N 0 0 302.374 2.826 10 0 DFAERN CCOC(=O)[C@H](Oc1ccc(Cl)cc1)C(=O)C(F)(F)F ZINC000584600819 337370878 /nfs/dbraw/zinc/37/08/78/337370878.db2.gz YRVKMSWZDGCAEW-SECBINFHSA-N 0 0 310.655 2.782 10 0 DFAERN O=C(c1nn2cccnc2c1-c1ccc(Cl)cc1)N1CCC1 ZINC000584606231 337371644 /nfs/dbraw/zinc/37/16/44/337371644.db2.gz OTUGSYVREURGQH-UHFFFAOYSA-N 0 0 312.760 2.896 10 0 DFAERN OCc1cccc(-c2c[nH]c3nccc(N4CCOCC4)c23)c1 ZINC000584595779 337374073 /nfs/dbraw/zinc/37/40/73/337374073.db2.gz RWJFKLOQGPREPX-UHFFFAOYSA-N 0 0 309.369 2.559 10 0 DFAERN COCCCOc1cc(CC(=O)C(C)(C)COC)ccc1OC ZINC000584624367 337375327 /nfs/dbraw/zinc/37/53/27/337375327.db2.gz AVTXOCBBMUQCPB-UHFFFAOYSA-N 0 0 324.417 2.895 10 0 DFAERN COc1ccc(-c2ccc(C(=O)NCC(C)C)c(=O)[nH]2)cc1 ZINC000584632972 337377339 /nfs/dbraw/zinc/37/73/39/337377339.db2.gz PNEULEWTWNJNPH-UHFFFAOYSA-N 0 0 300.358 2.849 10 0 DFAERN COC(=O)[C@H](C)[C@@]1(O)CCCc2ccc(Br)cc21 ZINC000584653952 337377792 /nfs/dbraw/zinc/37/77/92/337377792.db2.gz XGJQNCJDILWODU-XPTSAGLGSA-N 0 0 313.191 2.782 10 0 DFAERN NC(=O)CCC1(C(N)=S)c2ccccc2CCc2ccccc21 ZINC000584639037 337379681 /nfs/dbraw/zinc/37/96/81/337379681.db2.gz WFELITCYORKXLK-UHFFFAOYSA-N 0 0 324.449 2.623 10 0 DFAERN CCCC[C@H]1CC[C@H](C(C(=O)OCC)C(=O)OCC)CC1=O ZINC000584650652 337380738 /nfs/dbraw/zinc/38/07/38/337380738.db2.gz ATAGCNVDORBVBY-STQMWFEESA-N 0 0 312.406 2.904 10 0 DFAERN Cc1nc([C@@H]2CCCN2C(=O)[C@@H]2CC(=O)N[C@@H](C)C2)cs1 ZINC000330266259 534568784 /nfs/dbraw/zinc/56/87/84/534568784.db2.gz ACKRIDJDQASEKT-GAFUQQFSSA-N 0 0 307.419 2.870 10 0 DFAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CCO[C@H](c2ccsc2)C1 ZINC000328776906 534687263 /nfs/dbraw/zinc/68/72/63/534687263.db2.gz IHASIUXTCVEPJV-KBPBESRZSA-N 0 0 322.430 2.937 10 0 DFAERN CC(C)(C)[C@H]1C[C@H](NS(=O)(=O)CCC2(C)CC2)CCO1 ZINC000329856691 526738273 /nfs/dbraw/zinc/73/82/73/526738273.db2.gz UYTGHORSEBIWRZ-CHWSQXEVSA-N 0 0 303.468 2.690 10 0 DFAERN COc1ccc([C@@H](C)[NH2+]CCCC(=O)[O-])c(Br)c1 ZINC000263401825 536886774 /nfs/dbraw/zinc/88/67/74/536886774.db2.gz IIMNEGNZICXRCT-SECBINFHSA-N 0 0 316.195 2.973 10 0 DFAERN CC[N@H+](CCC(=O)Nc1c(Cl)cccc1Cl)CC(=O)[O-] ZINC000038018226 600102126 /nfs/dbraw/zinc/10/21/26/600102126.db2.gz MDFACEVBMORLGG-UHFFFAOYSA-N 0 0 319.188 2.729 10 0 DFAERN C[C@@H]1C[N@H+](Cc2ccccc2)CCN1Cc1cc(C(=O)[O-])co1 ZINC000382598840 600336249 /nfs/dbraw/zinc/33/62/49/600336249.db2.gz POWYVCHASUICFK-CQSZACIVSA-N 0 0 314.385 2.684 10 0 DFAERN CCC[C@](C)([NH2+]CCC(=O)Nc1cccc(Cl)c1)C(=O)[O-] ZINC000036807936 600461947 /nfs/dbraw/zinc/46/19/47/600461947.db2.gz KDFOETLHQIQMGE-HNNXBMFYSA-N 0 0 312.797 2.902 10 0 DFAERN C/C(=C/CN1CC[N@H+](Cc2ccccc2)C(C)(C)C1)C(=O)[O-] ZINC000382556289 601162640 /nfs/dbraw/zinc/16/26/40/601162640.db2.gz KFTKRJGWUVUOSP-DHDCSXOGSA-N 0 0 302.418 2.614 10 0 DFAERN Cc1ccc(CNC(=O)c2cc(=O)n(C)c3ccccc23)cc1 ZINC000074715039 185011559 /nfs/dbraw/zinc/01/15/59/185011559.db2.gz POKKCHHDOBDHJY-UHFFFAOYSA-N 0 0 306.365 2.777 10 0 DFAERN CN(C)c1ccc(I)c(OC2CC2)c1 ZINC000095721776 185383393 /nfs/dbraw/zinc/38/33/93/185383393.db2.gz LVZDVDUHTZACJU-UHFFFAOYSA-N 0 0 303.143 2.898 10 0 DFAERN Cc1cncc(-c2nc(I)ns2)c1 ZINC000230111339 398356331 /nfs/dbraw/zinc/35/63/31/398356331.db2.gz GVGBFECPOXAWMN-UHFFFAOYSA-N 0 0 303.128 2.513 10 0 DFAERN COc1csc(-c2nc(I)ns2)c1 ZINC000230111865 398356419 /nfs/dbraw/zinc/35/64/19/398356419.db2.gz ITCZPFJKAXWXHN-UHFFFAOYSA-N 0 0 324.168 2.880 10 0 DFAERN Cc1ncsc1-c1nc(I)ns1 ZINC000230111942 398356632 /nfs/dbraw/zinc/35/66/32/398356632.db2.gz DPTDCVNVDXJVMP-UHFFFAOYSA-N 0 0 309.157 2.575 10 0 DFAERN Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)C[C@@H]1CCCCC(=O)N1 ZINC000328684026 231307197 /nfs/dbraw/zinc/30/71/97/231307197.db2.gz WMTRIKNDVPBQMU-KBPBESRZSA-N 0 0 318.421 2.979 10 0 DFAERN COc1cc(O[C@@H]2CCN(C(=O)OC(C)(C)C)C2)ccc1N ZINC000225636819 398350060 /nfs/dbraw/zinc/35/00/60/398350060.db2.gz KLFNTPMWNUYNBI-GFCCVEGCSA-N 0 0 308.378 2.666 10 0 DFAERN Cc1cc(C)c(C(=O)NC[C@H]2C[C@]23CCc2ccccc23)c(=O)[nH]1 ZINC000087412678 185224227 /nfs/dbraw/zinc/22/42/27/185224227.db2.gz YISKONGOFOTCMD-FOIQADDNSA-N 0 0 322.408 2.626 10 0 DFAERN Ic1cncnc1NCCC1=CCCC1 ZINC000228671630 398354201 /nfs/dbraw/zinc/35/42/01/398354201.db2.gz BUFVFJOHMOQAIC-UHFFFAOYSA-N 0 0 315.158 2.994 10 0 DFAERN N#CCOC(=O)c1cc(Br)c(Br)s1 ZINC000007198934 398359726 /nfs/dbraw/zinc/35/97/26/398359726.db2.gz AGFDARNHQOEYPS-UHFFFAOYSA-N 0 0 324.981 2.953 10 0 DFAERN CN(c1ncnc(Cl)c1Br)[C@@H]1CCSC1 ZINC000234294745 398360307 /nfs/dbraw/zinc/36/03/07/398360307.db2.gz WFGLMFGDYYPSPI-ZCFIWIBFSA-N 0 0 308.632 2.834 10 0 DFAERN Cc1nc2ccc(I)cc2c(=S)[nH]1 ZINC000235953993 398361361 /nfs/dbraw/zinc/36/13/61/398361361.db2.gz RGHLSVQBGDHVNE-UHFFFAOYSA-N 0 0 302.140 2.832 10 0 DFAERN O=C(C[C@H]1CCCCNC1=O)N1CCCC[C@H]1c1ncc[nH]1 ZINC000328781270 231341411 /nfs/dbraw/zinc/34/14/11/231341411.db2.gz MSLKTUFUSOOIGM-OLZOCXBDSA-N 0 0 304.394 2.610 10 0 DFAERN Nc1cnc(N2CCN(Cc3ccccc3)CC2)c(Cl)c1 ZINC000236385424 398361925 /nfs/dbraw/zinc/36/19/25/398361925.db2.gz QYFWZCHKMCNLNC-UHFFFAOYSA-N 0 0 302.809 2.639 10 0 DFAERN O=C(C[C@H]1CCCCC(=O)N1)N1CCO[C@@H](c2cccs2)C1 ZINC000328844800 231364832 /nfs/dbraw/zinc/36/48/32/231364832.db2.gz VFPQMXCFNOYSDK-CHWSQXEVSA-N 0 0 322.430 2.937 10 0 DFAERN O=C(c1csc2cncn21)N1CCC[C@@H]1[C@@H]1CCCC[C@@H]1O ZINC000328860958 231369820 /nfs/dbraw/zinc/36/98/20/231369820.db2.gz YTWOQPCQIKFDCW-SCRDCRAPSA-N 0 0 319.430 2.552 10 0 DFAERN Cc1noc([C@H]2CCN(C(=O)c3cc(C)c4ccccc4n3)C2)n1 ZINC000329049812 231427395 /nfs/dbraw/zinc/42/73/95/231427395.db2.gz KLVYPVODBBGABU-ZDUSSCGKSA-N 0 0 322.368 2.864 10 0 DFAERN O=c1oc(=O)n(CCOc2ccccc2)c2ccc(Cl)cc12 ZINC000008731225 398374297 /nfs/dbraw/zinc/37/42/97/398374297.db2.gz OXCXQHORDNGSNY-UHFFFAOYSA-N 0 0 317.728 2.687 10 0 DFAERN CCOC(=O)Cc1ccc(F)cc1I ZINC000238259656 398377428 /nfs/dbraw/zinc/37/74/28/398377428.db2.gz DAWYACCAVIQTIK-UHFFFAOYSA-N 0 0 308.090 2.536 10 0 DFAERN COc1cc(OC(F)(F)F)cc(I)n1 ZINC000238401807 398377698 /nfs/dbraw/zinc/37/76/98/398377698.db2.gz KPRDGSUHHZUOQL-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN Fc1ccc(I)c(OC(F)(F)F)n1 ZINC000238641508 398378169 /nfs/dbraw/zinc/37/81/69/398378169.db2.gz GELQLVXOROBULC-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN Fc1ncc(I)cc1OC(F)(F)F ZINC000238597417 398378191 /nfs/dbraw/zinc/37/81/91/398378191.db2.gz AGOYBSJSSIWASF-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN Fc1cc(OC(F)(F)F)c(I)cn1 ZINC000238611405 398378194 /nfs/dbraw/zinc/37/81/94/398378194.db2.gz DYIAQTQVDWGTPW-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN COC(=O)/C=C(\C(=O)OC)c1ccc(-c2ccc(OC)cc2)o1 ZINC000090512966 185300035 /nfs/dbraw/zinc/30/00/35/185300035.db2.gz JRCPROOIOSQBJI-RAXLEYEMSA-N 0 0 316.309 2.685 10 0 DFAERN O=C(c1cncnc1)N1CCC([C@@H]2C(=O)Nc3ccccc32)CC1 ZINC000329521653 231551498 /nfs/dbraw/zinc/55/14/98/231551498.db2.gz PBOHZEQANQFFCH-INIZCTEOSA-N 0 0 322.368 2.714 10 0 DFAERN C[C@@H]1N(C)CCO[C@]1(O)c1ccc(OCc2ccccc2)cc1 ZINC000090399967 185294374 /nfs/dbraw/zinc/29/43/74/185294374.db2.gz IXNWSBUUPWWESK-KXBFYZLASA-N 0 0 313.397 2.761 10 0 DFAERN O=C1C=N[C@@H]2C(c3ccc(O)cc3)=C(c3ccc(O)cc3)NN2C1 ZINC000090713182 185310979 /nfs/dbraw/zinc/31/09/79/185310979.db2.gz VXXVLPCPMJSPKQ-SFHVURJKSA-N 0 0 321.336 2.596 10 0 DFAERN Cc1nn(C)c2nc(C)cc(-c3nnc(Br)s3)c12 ZINC000026438936 282283317 /nfs/dbraw/zinc/28/33/17/282283317.db2.gz APJNALNPNWCIAV-UHFFFAOYSA-N 0 0 324.207 2.866 10 0 DFAERN O=[N+]([O-])c1ccc(N=NCc2ccccc2O)c([N+](=O)[O-])c1 ZINC000017160237 398402846 /nfs/dbraw/zinc/40/28/46/398402846.db2.gz XJOPIKWRRWNIRV-UHFFFAOYSA-N 0 0 302.246 2.655 10 0 DFAERN Nc1ncc(Cc2ccc(I)cc2)s1 ZINC000022151149 398416730 /nfs/dbraw/zinc/41/67/30/398416730.db2.gz OOCGPUAZUJAJNF-UHFFFAOYSA-N 0 0 316.167 2.921 10 0 DFAERN Clc1ncc(Br)c(NCC2CCOCC2)n1 ZINC000085788098 398417915 /nfs/dbraw/zinc/41/79/15/398417915.db2.gz ZFUUCRFSWFIHIN-UHFFFAOYSA-N 0 0 306.591 2.731 10 0 DFAERN COC[C@H](C)Nc1cccc(F)c1I ZINC000300981150 398493500 /nfs/dbraw/zinc/49/35/00/398493500.db2.gz SAFCFTBVOUABLA-ZETCQYMHSA-N 0 0 309.122 2.877 10 0 DFAERN Nc1ccn(-c2cc(I)ccc2Cl)n1 ZINC000300915412 398493523 /nfs/dbraw/zinc/49/35/23/398493523.db2.gz UHDBKVIBSLPWNM-UHFFFAOYSA-N 0 0 319.533 2.713 10 0 DFAERN Cc1ncsc1OCCN1CCN(c2ccccc2)CC1 ZINC000068297707 190759043 /nfs/dbraw/zinc/75/90/43/190759043.db2.gz GAHWMIUURICYHA-UHFFFAOYSA-N 0 0 303.431 2.653 10 0 DFAERN C[C@H](C[C@@H]1CCCO1)NC(=O)N1CCC[C@H](c2nccs2)C1 ZINC000114828218 185642759 /nfs/dbraw/zinc/64/27/59/185642759.db2.gz YOACIOHHAKWTMR-RDBSUJKOSA-N 0 0 323.462 2.990 10 0 DFAERN O=Cc1cnc(-c2ncc(I)s2)s1 ZINC000306166224 398507404 /nfs/dbraw/zinc/50/74/04/398507404.db2.gz MQNHYCPSXRXNCA-UHFFFAOYSA-N 0 0 322.152 2.684 10 0 DFAERN O=C(C[C@H]1CCOC1)c1cccc(I)c1 ZINC000306579239 398508484 /nfs/dbraw/zinc/50/84/84/398508484.db2.gz MTWNGLOMZYUHFB-SECBINFHSA-N 0 0 316.138 2.901 10 0 DFAERN CO[C@@H]1CCCC[C@H]1n1ccc(I)n1 ZINC000306596634 398508630 /nfs/dbraw/zinc/50/86/30/398508630.db2.gz MYJZNIABAGLNNQ-RKDXNWHRSA-N 0 0 306.147 2.618 10 0 DFAERN NC(=O)c1cc(Br)c(F)c(Br)c1F ZINC000307222546 398510846 /nfs/dbraw/zinc/51/08/46/398510846.db2.gz YWKSBKIKZJCAJV-UHFFFAOYSA-N 0 0 314.911 2.589 10 0 DFAERN COC(=O)c1ncc(OC(F)(F)F)cc1Br ZINC000309506312 398513532 /nfs/dbraw/zinc/51/35/32/398513532.db2.gz LDMLPNAZXMXOIJ-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN COC(=O)[C@H](CSc1ccccc1)NC(=O)OC(C)(C)C ZINC000034199726 398547058 /nfs/dbraw/zinc/54/70/58/398547058.db2.gz TWTQBFVIENZFDG-LBPRGKRZSA-N 0 0 311.403 2.845 10 0 DFAERN CN(C)C(=O)C[S@](=O)Cc1ccc(Oc2ccccc2)cc1 ZINC000034640079 398548309 /nfs/dbraw/zinc/54/83/09/398548309.db2.gz BBZAHSXUOHTYND-QFIPXVFZSA-N 0 0 317.410 2.816 10 0 DFAERN Cc1cc(Br)cc2c(=O)oc(=O)n(CC(C)C)c12 ZINC000033494483 398545385 /nfs/dbraw/zinc/54/53/85/398545385.db2.gz RSKOXZULLCREHS-UHFFFAOYSA-N 0 0 312.163 2.682 10 0 DFAERN CCOC(=O)[C@@H](O)Cc1ccc(OCc2ccccc2)cc1 ZINC000034494224 398548569 /nfs/dbraw/zinc/54/85/69/398548569.db2.gz PDLNMIOGVVWRJI-KRWDZBQOSA-N 0 0 300.354 2.732 10 0 DFAERN Cc1cc(N2CCN(c3ccccn3)CC2)n(-c2ccccc2)n1 ZINC000038237434 398556727 /nfs/dbraw/zinc/55/67/27/398556727.db2.gz RIIKYVBBCBHLGY-UHFFFAOYSA-N 0 0 319.412 2.902 10 0 DFAERN CCCCc1nc(-c2ccccc2)c(C(=O)OCC)c(=O)[nH]1 ZINC000038818164 398557262 /nfs/dbraw/zinc/55/72/62/398557262.db2.gz HNUCDSQYYNIMNA-UHFFFAOYSA-N 0 0 300.358 2.956 10 0 DFAERN CCCC[C@H](CO)Nc1nc(C)nc(Nc2ccccc2)n1 ZINC000039003932 398558209 /nfs/dbraw/zinc/55/82/09/398558209.db2.gz GTCYCNWUWVKMMI-CQSZACIVSA-N 0 0 301.394 2.887 10 0 DFAERN CCOC(=O)[C@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C ZINC000038853437 398558227 /nfs/dbraw/zinc/55/82/27/398558227.db2.gz KGQHQXHMFHBUGW-CQSZACIVSA-N 0 0 305.374 2.912 10 0 DFAERN CC[C@H](C)n1ncc(Br)c(Br)c1=O ZINC000040931297 398563704 /nfs/dbraw/zinc/56/37/04/398563704.db2.gz LROZWBHWVKPWJF-YFKPBYRVSA-N 0 0 309.989 2.739 10 0 DFAERN Clc1ccc(-n2cc(I)cn2)nc1 ZINC000070679776 398595277 /nfs/dbraw/zinc/59/52/77/398595277.db2.gz UUYDVOXXPQYWFA-UHFFFAOYSA-N 0 0 305.506 2.525 10 0 DFAERN C[C@@H](O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C ZINC000072187415 191073429 /nfs/dbraw/zinc/07/34/29/191073429.db2.gz IUANOFJWPRVYAC-IAQYHMDHSA-N 0 0 304.390 2.985 10 0 DFAERN Cc1nc(C(=O)N(C[C@@H]2CCCO2)c2ccncc2)cs1 ZINC000072283809 191104442 /nfs/dbraw/zinc/10/44/42/191104442.db2.gz RUORMAJBAVRZIC-ZDUSSCGKSA-N 0 0 303.387 2.672 10 0 DFAERN O=C(Nc1cccc2ccccc21)c1nc(-c2cnccn2)no1 ZINC000044122008 398636836 /nfs/dbraw/zinc/63/68/36/398636836.db2.gz VVSXWQIRECHWOG-UHFFFAOYSA-N 0 0 317.308 2.932 10 0 DFAERN CC[C@@H](C)NC(=O)[C@@H](C)n1nc(-c2ccc(F)cc2)ccc1=O ZINC000044392052 398642439 /nfs/dbraw/zinc/64/24/39/398642439.db2.gz IPAYPNFVMBGOOL-VXGBXAGGSA-N 0 0 317.364 2.525 10 0 DFAERN Cc1ccc(=O)n([C@@H](C)C(=O)Nc2cccc(Cl)c2C)n1 ZINC000044395051 398642514 /nfs/dbraw/zinc/64/25/14/398642514.db2.gz ZWNNXDRRWFVBDM-NSHDSACASA-N 0 0 305.765 2.713 10 0 DFAERN Cc1ccc(=O)n([C@H](C)C(=O)Nc2cccc(Cl)c2C)n1 ZINC000044395053 398642648 /nfs/dbraw/zinc/64/26/48/398642648.db2.gz ZWNNXDRRWFVBDM-LLVKDONJSA-N 0 0 305.765 2.713 10 0 DFAERN O=C(Nc1ccc2c(c1)OCO2)c1csc(-n2cccc2)n1 ZINC000044448455 398643428 /nfs/dbraw/zinc/64/34/28/398643428.db2.gz VVMMZVLHAPZAAH-UHFFFAOYSA-N 0 0 313.338 2.915 10 0 DFAERN Cc1nc(CN2CCN(CC(=O)c3cccs3)CC2)cs1 ZINC000044440940 398643664 /nfs/dbraw/zinc/64/36/64/398643664.db2.gz WAMSZFMKNWUYQI-UHFFFAOYSA-N 0 0 321.471 2.514 10 0 DFAERN CCC(CC)C(=O)N[C@H]1CCCC[C@H]1N1C(=O)CSC1=O ZINC000044449426 398644428 /nfs/dbraw/zinc/64/44/28/398644428.db2.gz FMLXFXICORYURO-NWDGAFQWSA-N 0 0 312.435 2.545 10 0 DFAERN Brc1ccnc2cc(I)[nH]c21 ZINC000095920122 398657365 /nfs/dbraw/zinc/65/73/65/398657365.db2.gz FEAILRZKPXARBT-UHFFFAOYSA-N 0 0 322.931 2.930 10 0 DFAERN CCCn1cnnc1[C@H]1CCCCN1Cc1cnn(CC)c1 ZINC000097941420 398670132 /nfs/dbraw/zinc/67/01/32/398670132.db2.gz ODOIJJJGQYNERV-OAHLLOKOSA-N 0 0 302.426 2.632 10 0 DFAERN CCCN1CN(c2ccc(F)cc2)c2nc(C)c(C)c(=O)n2C1 ZINC000072442123 191167766 /nfs/dbraw/zinc/16/77/66/191167766.db2.gz ROSKWLCKPXPJEZ-UHFFFAOYSA-N 0 0 316.380 2.778 10 0 DFAERN Cn1ccnc1SC(F)(F)C(=O)c1cnc2ccccn12 ZINC000000130099 180703002 /nfs/dbraw/zinc/70/30/02/180703002.db2.gz XQCSFJFSCAHNKX-UHFFFAOYSA-N 0 0 308.313 2.636 10 0 DFAERN CCc1c(C)nc2n(c1=O)CN(C1CC1)CN2c1ccc(C)cc1 ZINC000072441855 191167356 /nfs/dbraw/zinc/16/73/56/191167356.db2.gz FOAJEIVEFZVKIL-UHFFFAOYSA-N 0 0 324.428 2.954 10 0 DFAERN CCc1c(I)cc(C(=O)OC)cc1C#N ZINC000396165434 398679924 /nfs/dbraw/zinc/67/99/24/398679924.db2.gz VIRBIEZSQDBUDJ-UHFFFAOYSA-N 0 0 315.110 2.512 10 0 DFAERN CNC(=O)c1sc2nc(-c3ccc(OC)cc3)cn2c1C ZINC000000429803 180788294 /nfs/dbraw/zinc/78/82/94/180788294.db2.gz XNVCSLBYGANPNX-UHFFFAOYSA-N 0 0 301.371 2.739 10 0 DFAERN O=C(NC[C@@H]1CCCS1)N[C@H]1CCO[C@@H]1c1ccccc1 ZINC000125123422 282876602 /nfs/dbraw/zinc/87/66/02/282876602.db2.gz LVLLFRBVGCOZRU-SOUVJXGZSA-N 0 0 306.431 2.711 10 0 DFAERN CC(F)(F)C(C)(C)c1nnc(I)o1 ZINC000405903610 398694751 /nfs/dbraw/zinc/69/47/51/398694751.db2.gz DWBIXRNWDGMTIF-UHFFFAOYSA-N 0 0 302.062 2.607 10 0 DFAERN CCCCSc1nc(C)cc(Oc2ccc(=O)n(C)n2)n1 ZINC000002502458 180928330 /nfs/dbraw/zinc/92/83/30/180928330.db2.gz QWYOJZCWTAZMDA-UHFFFAOYSA-N 0 0 306.391 2.563 10 0 DFAERN Cc1ccnc(N2C(=O)CS[C@@H]2c2c(F)cccc2F)n1 ZINC000003626433 181042338 /nfs/dbraw/zinc/04/23/38/181042338.db2.gz HBUNUVXVDLOLKN-CYBMUJFWSA-N 0 0 307.325 2.842 10 0 DFAERN CCN(C(=O)Cn1c2ccccc2oc1=O)c1cccc(C)c1 ZINC000003662050 181044121 /nfs/dbraw/zinc/04/41/21/181044121.db2.gz RCASIMAWMKPJNE-UHFFFAOYSA-N 0 0 310.353 2.956 10 0 DFAERN CNC(=O)c1ccsc1NC(=O)c1ccc2ncsc2c1 ZINC000004275821 181091526 /nfs/dbraw/zinc/09/15/26/181091526.db2.gz SIICCXTZJXWUNR-UHFFFAOYSA-N 0 0 317.395 2.970 10 0 DFAERN Cn1ccc2c(OCC(=O)Nc3ccccc3)cccc2c1=O ZINC000004583995 181127543 /nfs/dbraw/zinc/12/75/43/181127543.db2.gz OLFYNQLUNHLOJX-UHFFFAOYSA-N 0 0 308.337 2.556 10 0 DFAERN Cc1cccc(CCn2c(=O)[nH]c3ccc(Cl)cc3c2=O)c1 ZINC000073658235 191337518 /nfs/dbraw/zinc/33/75/18/191337518.db2.gz YSLQLPPLSVICDU-UHFFFAOYSA-N 0 0 314.772 2.894 10 0 DFAERN CCSc1nc2[nH]c(=O)n(-c3ccc(C)cc3)c(=O)c2s1 ZINC000073666888 191339190 /nfs/dbraw/zinc/33/91/90/191339190.db2.gz RRVRTPGFZZYHCB-UHFFFAOYSA-N 0 0 319.411 2.968 10 0 DFAERN CCCN1CNc2c(c(=O)[nH]c(=S)n2Cc2ccccc2)C1 ZINC000073738974 191351213 /nfs/dbraw/zinc/35/12/13/191351213.db2.gz GDVQFAXWLLYJML-UHFFFAOYSA-N 0 0 316.430 2.549 10 0 DFAERN CCOC(=O)C(C)(C)Oc1ccc(Br)cc1C=O ZINC000113459951 398740159 /nfs/dbraw/zinc/74/01/59/398740159.db2.gz QQUVJPPHZPMYDL-UHFFFAOYSA-N 0 0 315.163 2.982 10 0 DFAERN Cn1cccc1[C@H](O)CNC(=O)C1(c2cccs2)CCCC1 ZINC000075155068 191432232 /nfs/dbraw/zinc/43/22/32/191432232.db2.gz DRCPEIJBDGSZKO-CQSZACIVSA-N 0 0 318.442 2.748 10 0 DFAERN Cc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2ccccc2Cl)n1 ZINC000005237945 181219825 /nfs/dbraw/zinc/21/98/25/181219825.db2.gz VZHNFUIPIIRWBG-SECBINFHSA-N 0 0 323.805 2.851 10 0 DFAERN CCOC(=O)c1cc2cccnc2n(Cc2ccccc2)c1=O ZINC000115999559 398757288 /nfs/dbraw/zinc/75/72/88/398757288.db2.gz KZQJIGFQRCASBA-UHFFFAOYSA-N 0 0 308.337 2.622 10 0 DFAERN CC(C)(C)[C@](O)(COc1ccc(Cl)cc1)Cn1cncn1 ZINC000005354393 181233771 /nfs/dbraw/zinc/23/37/71/181233771.db2.gz OCQPZTCGZAFWSG-OAHLLOKOSA-N 0 0 309.797 2.788 10 0 in-man DFAERN COc1ccccc1C(=O)Nc1nnc(-c2cccnc2)s1 ZINC000005533204 181254276 /nfs/dbraw/zinc/25/42/76/181254276.db2.gz MVOKBCOQGPGIFK-UHFFFAOYSA-N 0 0 312.354 2.861 10 0 DFAERN Cc1cc2c(ncn(CC(=O)O[C@H]3CCC[C@@H](C)C3)c2=O)s1 ZINC000005608088 181263445 /nfs/dbraw/zinc/26/34/45/181263445.db2.gz VVVZEGNIPUTVFJ-PWSUYJOCSA-N 0 0 320.414 2.888 10 0 DFAERN COc1ccc(Nc2nc(Cl)nc3c2cnn3C)cc1OC ZINC000118261041 398768689 /nfs/dbraw/zinc/76/86/89/398768689.db2.gz DXOSMENBURDPKV-UHFFFAOYSA-N 0 0 319.752 2.778 10 0 DFAERN C[C@H](NN)c1cc(Br)c(Br)s1 ZINC000127228141 398819203 /nfs/dbraw/zinc/81/92/03/398819203.db2.gz MANDJCOSLFAWNO-VKHMYHEASA-N 0 0 300.019 2.797 10 0 DFAERN CC(C)CCNC(=O)[C@H](C)N1CCSc2ccc(N)cc21 ZINC000038051397 535385466 /nfs/dbraw/zinc/38/54/66/535385466.db2.gz RBKSXCRFQJHSSE-LBPRGKRZSA-N 0 0 307.463 2.732 10 0 DFAERN Cc1nc(CN(C)C(=O)N[C@H]2CCO[C@@H](C3CC3)C2)cs1 ZINC000130555756 398846062 /nfs/dbraw/zinc/84/60/62/398846062.db2.gz LKQXUKMFUVOBBE-GXTWGEPZSA-N 0 0 309.435 2.551 10 0 DFAERN Brc1cnc(N[C@@H]2CCOC2)c(Br)c1 ZINC000132526269 398856766 /nfs/dbraw/zinc/85/67/66/398856766.db2.gz NGPPKLPJRWCVCX-SSDOTTSWSA-N 0 0 322.000 2.807 10 0 DFAERN Cn1c(CNc2ccc(C#N)cc2)nc2cc([N+](=O)[O-])ccc21 ZINC000138299509 398877382 /nfs/dbraw/zinc/87/73/82/398877382.db2.gz YCTPRHZVDASWAV-UHFFFAOYSA-N 0 0 307.313 2.965 10 0 DFAERN COC(=O)C[C@@H](OC(C)=O)c1ccc(Br)cc1 ZINC000139117347 398881681 /nfs/dbraw/zinc/88/16/81/398881681.db2.gz XDWYJKDBVUJWLK-LLVKDONJSA-N 0 0 301.136 2.616 10 0 DFAERN CCN(/C=N/S(=O)(=O)c1ccc(Br)cc1)CC ZINC000142313037 398898295 /nfs/dbraw/zinc/89/82/95/398898295.db2.gz RFSZMUNFSBVRMJ-UKTHLTGXSA-N 0 0 319.224 2.508 10 0 DFAERN O=C(O[C@@H]1OC(=O)C(Cl)=C1Nc1ccccc1)c1ccco1 ZINC000004117300 295993648 /nfs/dbraw/zinc/99/36/48/295993648.db2.gz KFFZPLHGULDYCU-OAHLLOKOSA-N 0 0 319.700 2.882 10 0 DFAERN O=c1[nH]nc(Cc2ccccc2)c2cc(-c3cn[nH]c3)ccc12 ZINC000146830881 398910804 /nfs/dbraw/zinc/91/08/04/398910804.db2.gz XINBXTRIVZHHHO-UHFFFAOYSA-N 0 0 302.337 2.904 10 0 DFAERN CCOC(=O)c1c(C)ccc(F)c1I ZINC000147131701 398912321 /nfs/dbraw/zinc/91/23/21/398912321.db2.gz OSTXJFCASLKGJN-UHFFFAOYSA-N 0 0 308.090 2.915 10 0 DFAERN CCCN(CCC)C(=O)c1cc(C(C)=O)cc(C(=O)OC)c1 ZINC000148445585 398915034 /nfs/dbraw/zinc/91/50/34/398915034.db2.gz QXONYKHYGQGINV-UHFFFAOYSA-N 0 0 305.374 2.938 10 0 DFAERN COc1ccc2c(c1)[C@]13CCN(C#N)[C@H](C2)[C@@H]1[C@H](C)[C@@H](C)C(=O)C3 ZINC000148267488 398915419 /nfs/dbraw/zinc/91/54/19/398915419.db2.gz PVFSROIEOVWDTP-MSVUAZDBSA-N 0 0 324.424 2.906 10 0 DFAERN CN(C(=O)Oc1ccc(S(C)(=O)=O)cc1)c1ccccc1 ZINC000148255910 398915422 /nfs/dbraw/zinc/91/54/22/398915422.db2.gz PSGAQAHNFSYJPL-UHFFFAOYSA-N 0 0 305.355 2.725 10 0 DFAERN CCOc1cc([C@@H](O)c2ccc3c(c2)OCCO3)ccc1OC ZINC000150107753 398920055 /nfs/dbraw/zinc/92/00/55/398920055.db2.gz UIIOLFUIMRYHDL-GOSISDBHSA-N 0 0 316.353 2.947 10 0 DFAERN Cc1nn(C)c2ncc(Br)c(Br)c12 ZINC000157496721 398953984 /nfs/dbraw/zinc/95/39/84/398953984.db2.gz AHAYTBGTECRNGG-UHFFFAOYSA-N 0 0 304.973 2.802 10 0 DFAERN CC(C)C(=O)Nc1cccc(C(=O)n2nnc3ccccc32)c1 ZINC000006305674 181327943 /nfs/dbraw/zinc/32/79/43/181327943.db2.gz AXGAXXMZUJZHRJ-UHFFFAOYSA-N 0 0 308.341 2.714 10 0 DFAERN COc1cc(/C=C\C(=O)Nc2cc(C)on2)cc(OC)c1OC ZINC000006404363 181338202 /nfs/dbraw/zinc/33/82/02/181338202.db2.gz CJFOLSDEJYREKV-WAYWQWQTSA-N 0 0 318.329 2.661 10 0 DFAERN Cc1cccnc1-c1nsc(I)n1 ZINC000166092942 398993680 /nfs/dbraw/zinc/99/36/80/398993680.db2.gz ADYPDLAXKLNNFK-UHFFFAOYSA-N 0 0 303.128 2.513 10 0 DFAERN Ic1nc(Cc2cccs2)ns1 ZINC000166073061 398994062 /nfs/dbraw/zinc/99/40/62/398994062.db2.gz MRUYXUVDVIUAPT-UHFFFAOYSA-N 0 0 308.169 2.795 10 0 DFAERN O=C1Sc2cc3ccccc3cc2C(=O)N2CCS[C@H]12 ZINC000006584539 181356705 /nfs/dbraw/zinc/35/67/05/181356705.db2.gz KDSWEGBWFQAECO-CQSZACIVSA-N 0 0 301.392 2.987 10 0 DFAERN CC[NH+](CC)[C@@H](CC(=O)Nc1ccc(C)c(Cl)c1)C(=O)[O-] ZINC000006594105 181359194 /nfs/dbraw/zinc/35/91/94/181359194.db2.gz RKDSQTSTCANHJZ-ZDUSSCGKSA-N 0 0 312.797 2.772 10 0 DFAERN Ic1nccc(OCc2ccccc2)n1 ZINC000091365904 193047892 /nfs/dbraw/zinc/04/78/92/193047892.db2.gz XKTFUFBAKQHRAB-UHFFFAOYSA-N 0 0 312.110 2.660 10 0 DFAERN O=C(/C=C/c1ccco1)N[C@H]1CC[N@H+](Cc2ccsc2)C1 ZINC000618255947 399053868 /nfs/dbraw/zinc/05/38/68/399053868.db2.gz ATBPJKKRIVLJGQ-XGACYXMMSA-N 0 0 302.399 2.745 10 0 DFAERN C[C@](O)(CNC(=O)NCc1cccs1)Cc1ccsc1 ZINC000618255175 399054097 /nfs/dbraw/zinc/05/40/97/399054097.db2.gz MZGWITBTALZWCP-CQSZACIVSA-N 0 0 310.444 2.603 10 0 DFAERN O=C(c1ccoc1)N1CC[C@H](Oc2cnc3ccccc3n2)C1 ZINC000618255736 399054180 /nfs/dbraw/zinc/05/41/80/399054180.db2.gz XHHZPCQNSLUVHL-ZDUSSCGKSA-N 0 0 309.325 2.516 10 0 DFAERN Cc1cc(C)cc(OCC(=O)N=c2cc[nH]n2CC(C)C)c1 ZINC000606442478 399071592 /nfs/dbraw/zinc/07/15/92/399071592.db2.gz YLCIQBABIJMUCL-UHFFFAOYSA-N 0 0 301.390 2.595 10 0 DFAERN O=C(NCCO)N[C@H]1c2ccccc2CSc2ccccc21 ZINC000005776513 283961109 /nfs/dbraw/zinc/96/11/09/283961109.db2.gz GFMVMMLCZYNFJW-INIZCTEOSA-N 0 0 314.410 2.673 10 0 DFAERN CCn1[nH]ccc1=NC(=O)Cc1coc2cc3c(cc12)CCC3 ZINC000606442685 399072565 /nfs/dbraw/zinc/07/25/65/399072565.db2.gz BFEXIRSZKMAWPY-UHFFFAOYSA-N 0 0 309.369 2.741 10 0 DFAERN CC[C@@H]1COCCN1C(=O)NC1CCC2(CCOCC2)CC1 ZINC000333371997 284057610 /nfs/dbraw/zinc/05/76/10/284057610.db2.gz ZHCGREAZNDPJHU-OAHLLOKOSA-N 0 0 310.438 2.546 10 0 DFAERN CCn1cc([C@H](C)NC(=O)N2C[C@]3(CCCO3)[C@H]2C(C)C)cn1 ZINC000334070269 284061845 /nfs/dbraw/zinc/06/18/45/284061845.db2.gz GSMGMJYHKRHKPB-YSVLISHTSA-N 0 0 320.437 2.563 10 0 DFAERN CC(=O)OC1=NN(c2ccccc2)C[C@]1(C)COC(=O)C(C)C ZINC000255996504 202918165 /nfs/dbraw/zinc/91/81/65/202918165.db2.gz QFEVPJCWJDMTLR-QGZVFWFLSA-N 0 0 318.373 2.589 10 0 DFAERN CCOC(=O)C1CCN(c2nc(Br)cs2)CC1 ZINC000093012184 193193147 /nfs/dbraw/zinc/19/31/47/193193147.db2.gz CLEHQAVMSBJHAF-UHFFFAOYSA-N 0 0 319.224 2.685 10 0 DFAERN CCOC(=O)c1c(N)scc1-c1cccc(C(=O)OC)c1 ZINC000261507235 203074030 /nfs/dbraw/zinc/07/40/30/203074030.db2.gz GSFZWPQIUZIVLS-UHFFFAOYSA-N 0 0 305.355 2.961 10 0 DFAERN Cc1ccnc(NC(=O)c2ccc(Br)cc2N)c1 ZINC000094042315 193341074 /nfs/dbraw/zinc/34/10/74/193341074.db2.gz TXHDHCMJCBWJDE-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN O=C(c1cccc(C(F)(F)F)c1F)N1CCCC[C@H]1CO ZINC000094599708 193383031 /nfs/dbraw/zinc/38/30/31/193383031.db2.gz BIQVAUYIEYRXHE-VIFPVBQESA-N 0 0 305.271 2.832 10 0 DFAERN CN(c1cc(Cl)ncn1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000095074125 193415976 /nfs/dbraw/zinc/41/59/76/193415976.db2.gz ZPYBNBCMVNMVSY-SNVBAGLBSA-N 0 0 312.801 2.576 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H](COc2ncccc2O)C1 ZINC000095085396 193419758 /nfs/dbraw/zinc/41/97/58/193419758.db2.gz XJJGJULZNFMVIC-LBPRGKRZSA-N 0 0 308.378 2.813 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]([S@@](=O)Cc2cccnc2)C1 ZINC000095084986 193419834 /nfs/dbraw/zinc/41/98/34/193419834.db2.gz WTTJNESTZHSGFN-RCDICMHDSA-N 0 0 324.446 2.730 10 0 DFAERN C[C@@H](OC1CCN(C(=O)OC(C)(C)C)CC1)c1cnccn1 ZINC000095089330 193421571 /nfs/dbraw/zinc/42/15/71/193421571.db2.gz WSDNBAVNQXEKMG-GFCCVEGCSA-N 0 0 307.394 2.954 10 0 DFAERN CCC[C@@H](C)NC(=O)[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1 ZINC000008265637 181541483 /nfs/dbraw/zinc/54/14/83/181541483.db2.gz BKASQSJNQPHNKA-CABCVRRESA-N 0 0 302.418 2.961 10 0 DFAERN Cc1ccccc1C(=O)NC[C@@H]1CN(c2ccccc2)C(=O)O1 ZINC000009067433 181600398 /nfs/dbraw/zinc/60/03/98/181600398.db2.gz VPTDKHGVHHEABM-OAHLLOKOSA-N 0 0 310.353 2.750 10 0 DFAERN CCOC(=O)c1cnc(SC)nc1Oc1ccccc1C=O ZINC000011849623 181711276 /nfs/dbraw/zinc/71/12/76/181711276.db2.gz IRXSEPPHIYBJRN-UHFFFAOYSA-N 0 0 318.354 2.980 10 0 DFAERN Cc1cc(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)no1 ZINC000012028228 181724587 /nfs/dbraw/zinc/72/45/87/181724587.db2.gz KKZSMMDGRJRRRZ-AWEZNQCLSA-N 0 0 319.336 2.515 10 0 DFAERN CCc1nn2c(nc(COc3c(C)cccc3C)cc2=O)s1 ZINC000013367678 181846590 /nfs/dbraw/zinc/84/65/90/181846590.db2.gz ULBAYAJEMFIWGN-UHFFFAOYSA-N 0 0 315.398 2.909 10 0 DFAERN COc1cccc(F)c1CCNC(=S)Nc1nccs1 ZINC000013744875 181889201 /nfs/dbraw/zinc/88/92/01/181889201.db2.gz MCJWFYQBNIPBAD-UHFFFAOYSA-N 0 0 311.407 2.820 10 0 DFAERN CCOc1ccc(C(=O)NC(=S)Nc2cccc(O)c2)cc1 ZINC000014012583 181919843 /nfs/dbraw/zinc/91/98/43/181919843.db2.gz BOAVQUGRZILFGD-UHFFFAOYSA-N 0 0 316.382 2.918 10 0 DFAERN CCOC(=O)c1ccc(NC(=O)c2ccc3[nH]cnc3c2)cc1 ZINC000015499414 182004661 /nfs/dbraw/zinc/00/46/61/182004661.db2.gz ZASPCVPZHNLZIK-UHFFFAOYSA-N 0 0 309.325 2.992 10 0 DFAERN Cc1cc2c(cc1CCN1C(=O)c3ccccc3C1=O)OCO2 ZINC000214735230 399206107 /nfs/dbraw/zinc/20/61/07/399206107.db2.gz YUIMFBBJIBUASN-UHFFFAOYSA-N 0 0 309.321 2.562 10 0 DFAERN Cc1cccc(C)c1N[C@H]1CC(=O)N(c2cccc(O)c2)C1=O ZINC000016901466 182063193 /nfs/dbraw/zinc/06/31/93/182063193.db2.gz AHCISUCZNDTGJV-HNNXBMFYSA-N 0 0 310.353 2.753 10 0 DFAERN COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ccc(O)cc1C ZINC000016899485 182062188 /nfs/dbraw/zinc/06/21/88/182062188.db2.gz YPHCGDRSCQDULB-MRXNPFEDSA-N 0 0 315.325 2.999 10 0 DFAERN CC[C@@H](C(=O)Nc1ccccc1)N1C(=O)C(=O)c2cccc(C)c21 ZINC000016891796 182062538 /nfs/dbraw/zinc/06/25/38/182062538.db2.gz YZPZRVCESHTYDZ-HNNXBMFYSA-N 0 0 322.364 2.942 10 0 DFAERN Cc1ccc(N[C@@H]2CC(=O)N(c3ccc(O)cc3)C2=O)cc1C ZINC000016901642 182063263 /nfs/dbraw/zinc/06/32/63/182063263.db2.gz MJWDTJHSRJONLA-MRXNPFEDSA-N 0 0 310.353 2.753 10 0 DFAERN O=C1C[C@H](Nc2ccc(Cl)cc2)C(=O)N1c1cccc(O)c1 ZINC000016901491 182063116 /nfs/dbraw/zinc/06/31/16/182063116.db2.gz FNFVBYWFTPYDGR-AWEZNQCLSA-N 0 0 316.744 2.790 10 0 DFAERN Nc1nc(C(F)(F)F)c(CCCCc2ccccc2)c(=O)[nH]1 ZINC000017040261 182070720 /nfs/dbraw/zinc/07/07/20/182070720.db2.gz QYGYIPCITXUQSK-UHFFFAOYSA-N 0 0 311.307 2.936 10 0 DFAERN C[C@@H]1C[C@@H](Cc2ccccc2C[C@H]2C[C@@H](C)OC2=O)C(=O)O1 ZINC000016954181 182066020 /nfs/dbraw/zinc/06/60/20/182066020.db2.gz SOAJBEJMQHFQQP-BHTHQVBYSA-N 0 0 302.370 2.675 10 0 DFAERN Cc1ccccc1CCNS(=O)(=O)c1ccc(Cl)nc1 ZINC000018940913 182103052 /nfs/dbraw/zinc/10/30/52/182103052.db2.gz ODFUEMMLEXUZJF-UHFFFAOYSA-N 0 0 310.806 2.564 10 0 DFAERN NC(=O)c1ccccc1Oc1ccc(Br)cc1N ZINC000019845888 182156466 /nfs/dbraw/zinc/15/64/66/182156466.db2.gz KVILUQMHOUGXOO-UHFFFAOYSA-N 0 0 307.147 2.923 10 0 DFAERN Nc1cc(Cl)cc(Cl)c1NC(=O)CCCn1cncn1 ZINC000019989133 182174367 /nfs/dbraw/zinc/17/43/67/182174367.db2.gz YGQRPZWCYHMSAW-UHFFFAOYSA-N 0 0 314.176 2.586 10 0 DFAERN CC(C)NC(=O)[C@H](C)Nc1ccc(Br)cc1F ZINC000020359352 182211128 /nfs/dbraw/zinc/21/11/28/182211128.db2.gz NSSXKGZHULKERE-QMMMGPOBSA-N 0 0 303.175 2.913 10 0 DFAERN O=C(Nc1ccc(NCCCO)nc1)c1cccc(Cl)c1 ZINC000020381059 182213012 /nfs/dbraw/zinc/21/30/12/182213012.db2.gz GAAXSLPJYWOUOW-UHFFFAOYSA-N 0 0 305.765 2.782 10 0 DFAERN O=S(=O)(Nc1cccnc1Cl)c1cc(F)ccc1F ZINC000020627215 182240259 /nfs/dbraw/zinc/24/02/59/182240259.db2.gz CKVWJHCSEVMUPD-UHFFFAOYSA-N 0 0 304.705 2.814 10 0 DFAERN CN(Cc1cc2ccccc2nc1Cl)[C@@H]1CCS(=O)(=O)C1 ZINC000020680104 182242908 /nfs/dbraw/zinc/24/29/08/182242908.db2.gz NHIQNMHVCOQMTL-CYBMUJFWSA-N 0 0 324.833 2.507 10 0 DFAERN CCc1ccc(N2C[C@H](C(=O)NC(CC)CC)CC2=O)cc1 ZINC000021449798 182274263 /nfs/dbraw/zinc/27/42/63/182274263.db2.gz KNVQFAZPZBTOEF-CQSZACIVSA-N 0 0 302.418 2.907 10 0 DFAERN C[C@H](NC(=O)c1ccccc1F)C(=O)N1CCc2ccccc21 ZINC000021161706 182267754 /nfs/dbraw/zinc/26/77/54/182267754.db2.gz VUKIATYSEBDHAO-LBPRGKRZSA-N 0 0 312.344 2.533 10 0 DFAERN CCc1nccn1CC(=O)Nc1ccnn1C[C@H]1CC=CCC1 ZINC000023505835 182362600 /nfs/dbraw/zinc/36/26/00/182362600.db2.gz XHUDPZGRXIXSNN-AWEZNQCLSA-N 0 0 313.405 2.637 10 0 DFAERN Cc1ccccc1C(=O)[C@@](O)(Cn1cncn1)c1ccccc1C ZINC000026007389 182428443 /nfs/dbraw/zinc/42/84/43/182428443.db2.gz PIKNGUXIZKFPKE-LJQANCHMSA-N 0 0 321.380 2.666 10 0 DFAERN CCCC[C@@](O)(Cn1cncn1)[C@@](C)(O)c1ccc(Cl)cc1 ZINC000026008820 182428582 /nfs/dbraw/zinc/42/85/82/182428582.db2.gz DSFPPUJPRUNVCI-JKSUJKDBSA-N 0 0 323.824 2.761 10 0 DFAERN Cc1cccc(-c2cc(C)c(NCCN3CCOCC3)nn2)c1 ZINC000027622748 182482574 /nfs/dbraw/zinc/48/25/74/182482574.db2.gz OPQCCIJNUPTELH-UHFFFAOYSA-N 0 0 312.417 2.505 10 0 DFAERN Cc1cccc(NC(=O)[C@@H](C)Oc2ccc3c(c2)OCO3)n1 ZINC000027974307 182501047 /nfs/dbraw/zinc/50/10/47/182501047.db2.gz HRKOOCOWRDAFNL-LLVKDONJSA-N 0 0 300.314 2.525 10 0 DFAERN Cc1nc(/C=C/C(=O)N(C)Cc2nccn2C(F)F)cs1 ZINC000029183222 182555182 /nfs/dbraw/zinc/55/51/82/182555182.db2.gz OWASYDINGQZTCV-ONEGZZNKSA-N 0 0 312.345 2.715 10 0 DFAERN CC(C)CNC(=O)[C@@H]1CCN(c2ccc(Cl)cc2F)C1=O ZINC000037570847 182909219 /nfs/dbraw/zinc/90/92/19/182909219.db2.gz YZGNYKWEAXBJPA-NSHDSACASA-N 0 0 312.772 2.604 10 0 DFAERN CCOc1cc(CO)cc(Br)c1OCC(F)F ZINC000037756187 182924211 /nfs/dbraw/zinc/92/42/11/182924211.db2.gz HJAMLLSGOQUDRG-UHFFFAOYSA-N 0 0 311.122 2.984 10 0 DFAERN CCCn1cc(NC(=O)c2cc(Br)c[nH]2)ccc1=O ZINC000037790804 182925700 /nfs/dbraw/zinc/92/57/00/182925700.db2.gz XAGOUORIRHWYPX-UHFFFAOYSA-N 0 0 324.178 2.601 10 0 DFAERN CN(Cc1ccc(Br)o1)C(=O)c1ccc(N)cc1 ZINC000037819814 182929159 /nfs/dbraw/zinc/92/91/59/182929159.db2.gz JPHMKAMLLBLZQZ-UHFFFAOYSA-N 0 0 309.163 2.897 10 0 DFAERN COc1ccc(Br)cc1[C@@H]([NH2+]CC(C)C)C(=O)[O-] ZINC000037965588 182944228 /nfs/dbraw/zinc/94/42/28/182944228.db2.gz BJVLVMAGUFQYEH-GFCCVEGCSA-N 0 0 316.195 2.829 10 0 DFAERN Cc1nn(C)c2ncc(NC(=O)c3ccc(Cl)nc3)cc12 ZINC000037980094 182950692 /nfs/dbraw/zinc/95/06/92/182950692.db2.gz NYVZCUPEUMSKJT-UHFFFAOYSA-N 0 0 301.737 2.577 10 0 DFAERN C[C@@](Nc1ccccc1Br)(C(N)=O)c1ccncc1 ZINC000037950988 182942173 /nfs/dbraw/zinc/94/21/73/182942173.db2.gz HSWCKCMQXISSAE-AWEZNQCLSA-N 0 0 320.190 2.657 10 0 DFAERN CSc1nnc(NC(=O)COc2c(C)cccc2C)s1 ZINC000039989050 183026674 /nfs/dbraw/zinc/02/66/74/183026674.db2.gz KOVMDTQWUKAOHG-UHFFFAOYSA-N 0 0 309.416 2.894 10 0 DFAERN Cn1cc(C(=O)Nc2nccs2)c(=O)c2cccc(Cl)c21 ZINC000039962932 183025131 /nfs/dbraw/zinc/02/51/31/183025131.db2.gz NJNKALXEOMQGQK-UHFFFAOYSA-N 0 0 319.773 2.901 10 0 DFAERN Cn1cc(C(=O)Nc2cccnc2)c(=O)c2cccc(Cl)c21 ZINC000039962942 183025403 /nfs/dbraw/zinc/02/54/03/183025403.db2.gz FZRHGTIGLMGGJD-UHFFFAOYSA-N 0 0 313.744 2.839 10 0 DFAERN Cc1cc(=O)c2cccc(F)c2n1CC(=O)Nc1nccs1 ZINC000039963554 183025651 /nfs/dbraw/zinc/02/56/51/183025651.db2.gz CNRBLCMFRORALQ-UHFFFAOYSA-N 0 0 317.345 2.544 10 0 DFAERN C=CC(=O)NCCCCCc1nc2ccccc2n1CCOC ZINC000040219687 183047221 /nfs/dbraw/zinc/04/72/21/183047221.db2.gz YRXLWWIXWJTHQD-UHFFFAOYSA-N 0 0 315.417 2.698 10 0 DFAERN Cc1ccc(O[C@H](C)C(=O)c2ccc3c(c2)OCCO3)c(N)c1 ZINC000040354674 183056215 /nfs/dbraw/zinc/05/62/15/183056215.db2.gz RGUKSNUXRLLXPI-GFCCVEGCSA-N 0 0 313.353 2.999 10 0 DFAERN Cc1c(Cl)ccc2c(O)c(C(=O)Nc3ncccn3)cnc12 ZINC000040359422 183056982 /nfs/dbraw/zinc/05/69/82/183056982.db2.gz AKOMDEVDBUFAJN-UHFFFAOYSA-N 0 0 314.732 2.532 10 0 DFAERN Cc1cc(Nc2ncnc(Nc3ccc(Cl)cn3)c2N)no1 ZINC000040680981 183116998 /nfs/dbraw/zinc/11/69/98/183116998.db2.gz TVFMCQPQMHMQCK-UHFFFAOYSA-N 0 0 317.740 2.891 10 0 DFAERN Nc1c(NC2CCCCC2)ncnc1-n1nnc2ccccc21 ZINC000040708806 183120779 /nfs/dbraw/zinc/12/07/79/183120779.db2.gz YPIAECRSTDSTAB-UHFFFAOYSA-N 0 0 309.377 2.537 10 0 DFAERN COc1ccc(Oc2ncnc(Nc3ccccn3)c2N)cc1 ZINC000040779278 183133212 /nfs/dbraw/zinc/13/32/12/183133212.db2.gz LPHVXGGPUVZDDN-UHFFFAOYSA-N 0 0 309.329 2.998 10 0 DFAERN Cc1cccc2sc(Nc3ncnc(-n4ccnc4)c3N)nc21 ZINC000040783551 183133483 /nfs/dbraw/zinc/13/34/83/183133483.db2.gz WDUOESQRGOAOIH-UHFFFAOYSA-N 0 0 323.385 2.906 10 0 DFAERN Cc1ccc2nc(Nc3ncnc(-n4ccnc4)c3N)sc2c1 ZINC000040783645 183133507 /nfs/dbraw/zinc/13/35/07/183133507.db2.gz AKINXDFAWUOWDK-UHFFFAOYSA-N 0 0 323.385 2.906 10 0 DFAERN CCOc1ncnc(Nc2cc(Cl)c(OC)cc2OC)c1N ZINC000040795695 183135254 /nfs/dbraw/zinc/13/52/54/183135254.db2.gz NPLLOYZDLVQDOZ-UHFFFAOYSA-N 0 0 324.768 2.872 10 0 DFAERN Nc1c(NCc2ccccc2Cl)ncnc1N1CCCC1 ZINC000040724568 183124512 /nfs/dbraw/zinc/12/45/12/183124512.db2.gz YEFGDRLJAUWQGM-UHFFFAOYSA-N 0 0 303.797 2.925 10 0 DFAERN CCOC(=O)c1ccccc1NC(=S)NC(=O)c1ccco1 ZINC000040898333 183146975 /nfs/dbraw/zinc/14/69/75/183146975.db2.gz FJSXUXMLRANERT-UHFFFAOYSA-N 0 0 318.354 2.583 10 0 DFAERN COc1ccc2c(c1)c(=O)c(C(=O)Nc1cc(C)ccn1)cn2C ZINC000041056608 183159912 /nfs/dbraw/zinc/15/99/12/183159912.db2.gz MRJCKPKHWPXNOJ-UHFFFAOYSA-N 0 0 323.352 2.503 10 0 DFAERN CC(=O)c1ccc(NC(=O)c2cn(C)c3ccccc3c2=O)cc1 ZINC000041056888 183159945 /nfs/dbraw/zinc/15/99/45/183159945.db2.gz HAODAJVELDOXLQ-UHFFFAOYSA-N 0 0 320.348 2.993 10 0 DFAERN COc1cccc2c(=O)c(C(=O)Nc3cccc(C)n3)cn(C)c12 ZINC000041056378 183160472 /nfs/dbraw/zinc/16/04/72/183160472.db2.gz NDHGASYCNLIKMJ-UHFFFAOYSA-N 0 0 323.352 2.503 10 0 DFAERN Cc1ccnc(NC(=O)c2cn(C)c3ccc(F)cc3c2=O)c1 ZINC000041056221 183160516 /nfs/dbraw/zinc/16/05/16/183160516.db2.gz JBCAWUILKBNZQI-UHFFFAOYSA-N 0 0 311.316 2.633 10 0 DFAERN NC(=O)c1cc(N)ccc1Oc1ccccc1Br ZINC000041080888 183163775 /nfs/dbraw/zinc/16/37/75/183163775.db2.gz RJDYSUMFICKPBR-UHFFFAOYSA-N 0 0 307.147 2.923 10 0 DFAERN CCOC(=O)c1cnc2cc(OC(F)(F)F)ccc2c1O ZINC000041702237 183217832 /nfs/dbraw/zinc/21/78/32/183217832.db2.gz GWZQMWHKZFRHML-UHFFFAOYSA-N 0 0 301.220 2.603 10 0 DFAERN C[C@H](CN(C)C(=O)c1cc(Cl)ccc1Cl)C(N)=S ZINC000042456490 183273079 /nfs/dbraw/zinc/27/30/79/183273079.db2.gz GDNVUANHNWWLKC-SSDOTTSWSA-N 0 0 305.230 2.988 10 0 DFAERN Nc1cc(Br)cnc1N(CCO)C1CCCCC1 ZINC000042501953 183276912 /nfs/dbraw/zinc/27/69/12/183276912.db2.gz BHIQZAYGYFRVCB-UHFFFAOYSA-N 0 0 314.227 2.558 10 0 DFAERN CC(C)N(CCC(N)=S)C(=O)c1ccc(Cl)cc1O ZINC000042528755 183281179 /nfs/dbraw/zinc/28/11/79/183281179.db2.gz UQUQXXGVFNFXTO-UHFFFAOYSA-N 0 0 300.811 2.572 10 0 DFAERN CCOC(=O)C(=O)c1cc(Br)ccc1OCC ZINC000042898823 183317618 /nfs/dbraw/zinc/31/76/18/183317618.db2.gz BFISBQSEKKYQDI-UHFFFAOYSA-N 0 0 301.136 2.594 10 0 DFAERN CCN(CC(=O)NC(C)C)Cc1ccc(Br)cc1 ZINC000042976586 183325230 /nfs/dbraw/zinc/32/52/30/183325230.db2.gz JNNANOBWCMUYKT-UHFFFAOYSA-N 0 0 313.239 2.796 10 0 DFAERN NC(=O)c1ccc(Oc2ccc(N)cc2Br)cc1 ZINC000043597677 183375214 /nfs/dbraw/zinc/37/52/14/183375214.db2.gz XKVPQADWOIFZRS-UHFFFAOYSA-N 0 0 307.147 2.923 10 0 DFAERN COCc1c(Br)cccc1NCc1cnccn1 ZINC000054766593 183950329 /nfs/dbraw/zinc/95/03/29/183950329.db2.gz MCMPKPQNNUFIRW-UHFFFAOYSA-N 0 0 308.179 2.998 10 0 DFAERN O=C([O-])[C@@H](CSc1cccc(Br)c1)[NH2+]C1CC1 ZINC000055309370 183978145 /nfs/dbraw/zinc/97/81/45/183978145.db2.gz HCSDRKNDXGQJQY-LLVKDONJSA-N 0 0 316.220 2.746 10 0 DFAERN CCOC(=O)CC[C@H](O)c1ccc(Br)cc1F ZINC000055372462 183983122 /nfs/dbraw/zinc/98/31/22/183983122.db2.gz KCOKJNWCSOYGMO-NSHDSACASA-N 0 0 305.143 2.965 10 0 DFAERN CCOC(=O)[C@@H]1CCCCN1c1nc(Cl)c2c(n1)CCCC2 ZINC000057345778 184034129 /nfs/dbraw/zinc/03/41/29/184034129.db2.gz MGHGRNGEFMIDEU-ZDUSSCGKSA-N 0 0 323.824 2.931 10 0 DFAERN COCc1cc(=O)[nH]c(Nc2ccc(C)cc2Br)n1 ZINC000057343195 184034237 /nfs/dbraw/zinc/03/42/37/184034237.db2.gz FIUVXEOQBRRTIC-UHFFFAOYSA-N 0 0 324.178 2.731 10 0 DFAERN Cc1cc(Br)cn(CCOc2cccc(N)c2)c1=O ZINC000057839168 184056035 /nfs/dbraw/zinc/05/60/35/184056035.db2.gz KSGMJHWHFCJXSM-UHFFFAOYSA-N 0 0 323.190 2.580 10 0 DFAERN CCN(CCOC)c1ccc([C@H](C)O)cc1Br ZINC000061696166 184183419 /nfs/dbraw/zinc/18/34/19/184183419.db2.gz SCECWCWDZIPTOR-JTQLQIEISA-N 0 0 302.212 2.975 10 0 DFAERN Cc1cccn(CC(=O)c2ccc(Br)s2)c1=O ZINC000062986079 184265159 /nfs/dbraw/zinc/26/51/59/184265159.db2.gz BCSBRZRNXMLLSW-UHFFFAOYSA-N 0 0 312.188 2.864 10 0 DFAERN CS(=O)(=O)Nc1ccc(Cl)c(NCc2ccoc2)c1 ZINC000063047134 184268354 /nfs/dbraw/zinc/26/83/54/184268354.db2.gz VNFCPCSRHGQYFA-UHFFFAOYSA-N 0 0 300.767 2.917 10 0 DFAERN CCCn1cnnc1[C@@H]1CCCN(C(=O)c2ccsc2)C1 ZINC000065287972 184322341 /nfs/dbraw/zinc/32/23/41/184322341.db2.gz SVCICBPAHVZGAT-GFCCVEGCSA-N 0 0 304.419 2.769 10 0 DFAERN O=S(=O)(c1ccc(-c2ncccc2O)cc1)N1CCCCC1 ZINC000065339714 184325466 /nfs/dbraw/zinc/32/54/66/184325466.db2.gz ROUTZKNRWLTVMT-UHFFFAOYSA-N 0 0 318.398 2.629 10 0 DFAERN CCC(=O)Nc1cccc(OCC(=O)N2CC=C[C@H]2C(C)C)c1 ZINC000065470009 184351013 /nfs/dbraw/zinc/35/10/13/184351013.db2.gz JLZCWUCCPSXXFZ-INIZCTEOSA-N 0 0 316.401 2.837 10 0 DFAERN C[C@@H](c1ccco1)N(C)C(=O)CN1CCOc2ccccc2C1 ZINC000065490382 184353461 /nfs/dbraw/zinc/35/34/61/184353461.db2.gz FKNHNHZLTKVCMI-AWEZNQCLSA-N 0 0 314.385 2.694 10 0 DFAERN CC(=O)Nc1ccccc1[C@H]1Cc2ccccc2N(C(N)=O)C1 ZINC000616588106 399487010 /nfs/dbraw/zinc/48/70/10/399487010.db2.gz IUZVXUWEPLOZKT-AWEZNQCLSA-N 0 0 309.369 2.870 10 0 DFAERN OCCN1CC[C@H](c2cccc3ccnnc32)c2ccccc21 ZINC000616589042 399487182 /nfs/dbraw/zinc/48/71/82/399487182.db2.gz FEEMJSFGHRMECD-HNNXBMFYSA-N 0 0 305.381 2.964 10 0 DFAERN CCN1C[C@H](S(=O)(=O)c2ccccc2)Cc2ccccc21 ZINC000616592998 399487668 /nfs/dbraw/zinc/48/76/68/399487668.db2.gz NFFCGFTXASSKMI-MRXNPFEDSA-N 0 0 301.411 2.912 10 0 DFAERN CCOC(=O)N1CCO[C@@H](c2cccc3nnccc32)CC1 ZINC000616592640 399487710 /nfs/dbraw/zinc/48/77/10/399487710.db2.gz DZSXXDILWMGXKH-OAHLLOKOSA-N 0 0 301.346 2.550 10 0 DFAERN CS(=O)(=O)N1CCCCC[C@@H]1c1cnnc2ccccc21 ZINC000616604278 399488369 /nfs/dbraw/zinc/48/83/69/399488369.db2.gz BZCSDMAYGQONPI-OAHLLOKOSA-N 0 0 305.403 2.507 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCC[C@@H](c2cnoc2)CC1 ZINC000616627239 399491842 /nfs/dbraw/zinc/49/18/42/399491842.db2.gz GYLURIRFTRVCLT-CYBMUJFWSA-N 0 0 306.387 2.633 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCC[C@@H]1c1cncnc1 ZINC000616614664 399490167 /nfs/dbraw/zinc/49/01/67/399490167.db2.gz HTMWBEFHVALLRN-CQSZACIVSA-N 0 0 306.410 2.528 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCC[C@@H](OC(F)(F)F)C1 ZINC000616620039 399490349 /nfs/dbraw/zinc/49/03/49/399490349.db2.gz FAVGQWGRAFRFDD-SNVBAGLBSA-N 0 0 312.332 2.512 10 0 DFAERN CNc1ccc([C@H]2CCN(S(=O)(=O)c3ccccc3)C2)cc1 ZINC000616625332 399490726 /nfs/dbraw/zinc/49/07/26/399490726.db2.gz KGMHZYSQUPWSOO-HNNXBMFYSA-N 0 0 316.426 2.907 10 0 DFAERN CC(C)(C)OC(=O)N1CCN[C@H](c2ccc3ccnnc3c2)C1 ZINC000616632893 399492378 /nfs/dbraw/zinc/49/23/78/399492378.db2.gz YMKOMGLQVQZCCL-HNNXBMFYSA-N 0 0 314.389 2.511 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@@H]1c1cc2ccccc2nn1 ZINC000616639218 399493372 /nfs/dbraw/zinc/49/33/72/399493372.db2.gz IHEXPFUERLJUOG-OAHLLOKOSA-N 0 0 315.373 2.938 10 0 DFAERN CC(=O)N1CCOC[C@@H]1c1ccccc1NC(=O)OC(C)(C)C ZINC000616639767 399493824 /nfs/dbraw/zinc/49/38/24/399493824.db2.gz PWNXIWDFGGFCKJ-OAHLLOKOSA-N 0 0 320.389 2.953 10 0 DFAERN CCOC(=O)N1CCCO[C@H](c2cnnc3ccccc32)C1 ZINC000616651723 399494213 /nfs/dbraw/zinc/49/42/13/399494213.db2.gz PCTUMUSIPPEMCX-HNNXBMFYSA-N 0 0 301.346 2.550 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(CCO)cc2)C1 ZINC000616644205 399494280 /nfs/dbraw/zinc/49/42/80/399494280.db2.gz JWVQTVYONCBZCO-OAHLLOKOSA-N 0 0 307.390 2.530 10 0 DFAERN CCOC(=O)N1CCOCC[C@@H]1c1cc2ccccc2nn1 ZINC000616655919 399495104 /nfs/dbraw/zinc/49/51/04/399495104.db2.gz MHGPAYPIVPGQCY-OAHLLOKOSA-N 0 0 301.346 2.550 10 0 DFAERN CC(=O)N1C[C@H](N(C)C(=O)OC(C)(C)C)Cc2ccccc21 ZINC000616672680 399497104 /nfs/dbraw/zinc/49/71/04/399497104.db2.gz ISCDEJAJTAUTIT-CQSZACIVSA-N 0 0 304.390 2.831 10 0 DFAERN CC(C)(C)OC(=O)N1CCc2ccccc2[C@H]1c1nc[nH]n1 ZINC000616680309 399497485 /nfs/dbraw/zinc/49/74/85/399497485.db2.gz MNHSYZIEVJGXQH-ZDUSSCGKSA-N 0 0 300.362 2.687 10 0 DFAERN CC(C)(C)OC(=O)N1CCc2ccccc2[C@@H]1c1nc[nH]n1 ZINC000616676264 399497674 /nfs/dbraw/zinc/49/76/74/399497674.db2.gz MNHSYZIEVJGXQH-CYBMUJFWSA-N 0 0 300.362 2.687 10 0 DFAERN OCCN1C[C@@H](c2ccc3nnccc3c2)Nc2ccccc21 ZINC000616680376 399497687 /nfs/dbraw/zinc/49/76/87/399497687.db2.gz DFLCTQFAIUZURL-KRWDZBQOSA-N 0 0 306.369 2.595 10 0 DFAERN NS(=O)(=O)N1C[C@@H](c2ccc(Cl)cc2)Nc2ccccc21 ZINC000616679774 399497869 /nfs/dbraw/zinc/49/78/69/399497869.db2.gz GJUWCUMMPZSPBB-ZDUSSCGKSA-N 0 0 323.805 2.517 10 0 DFAERN NC(=O)N1c2ccccc2NC[C@@H]1c1cnnc2ccccc21 ZINC000616683604 399498461 /nfs/dbraw/zinc/49/84/61/399498461.db2.gz SJGKZAVXXFQGIY-MRXNPFEDSA-N 0 0 305.341 2.682 10 0 DFAERN NC(=O)N1c2ccccc2NC[C@H]1c1ccc2nnccc2c1 ZINC000616684471 399498486 /nfs/dbraw/zinc/49/84/86/399498486.db2.gz LHOAUZQQQLZNKU-INIZCTEOSA-N 0 0 305.341 2.682 10 0 DFAERN NC(=O)N1c2ccccc2NC[C@@H]1c1cccc2ccnnc21 ZINC000616683631 399498500 /nfs/dbraw/zinc/49/85/00/399498500.db2.gz SNDSZQDUISQJGC-OAHLLOKOSA-N 0 0 305.341 2.682 10 0 DFAERN CCOC(=O)N1CCCOC[C@H]1c1ccc2nnccc2c1 ZINC000616650027 399494589 /nfs/dbraw/zinc/49/45/89/399494589.db2.gz VVJLOCLLNFZKMQ-HNNXBMFYSA-N 0 0 301.346 2.550 10 0 DFAERN CS(=O)(=O)N1C[C@H](c2ccc(F)cc2)Nc2ccccc21 ZINC000616692166 399499879 /nfs/dbraw/zinc/49/98/79/399499879.db2.gz QXXTUHCGBUUGLY-CQSZACIVSA-N 0 0 306.362 2.759 10 0 DFAERN CC(=O)Nc1cccc([C@@H]2CN(C(N)=O)c3ccccc3N2)c1 ZINC000616693413 399499973 /nfs/dbraw/zinc/49/99/73/399499973.db2.gz PVGVJXULWRQARM-HNNXBMFYSA-N 0 0 310.357 2.697 10 0 DFAERN CNc1ccc([C@H]2CN(S(C)(=O)=O)c3ccccc3N2)cc1 ZINC000616690788 399499396 /nfs/dbraw/zinc/49/93/96/399499396.db2.gz HHIHQFCAGJSVSU-OAHLLOKOSA-N 0 0 317.414 2.661 10 0 DFAERN O=C([O-])c1ccc(C[N@H+]2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)cc1 ZINC000262554852 304241398 /nfs/dbraw/zinc/24/13/98/304241398.db2.gz TYBPYGYQSYPINV-GVDBMIGSSA-N 0 0 303.402 2.900 10 0 DFAERN Cc1noc([C@@H]2C[C@H]3CCN(c4cccc(F)c4)C[C@@H]3O2)n1 ZINC000248050290 257109954 /nfs/dbraw/zinc/10/99/54/257109954.db2.gz XAOHYHCQIJFQST-UGFHNGPFSA-N 0 0 303.337 2.874 10 0 DFAERN C[C@]12C[C@@H](O)[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@H]1CCC2=O ZINC000256439299 257104827 /nfs/dbraw/zinc/10/48/27/257104827.db2.gz PIXFHVWJOVNKQK-BZBFSOAJSA-N 0 0 306.446 2.930 10 0 DFAERN C[C@H](CC(=O)N1CCC[C@@H]1c1cccnc1)N1CCCCC1=O ZINC000328742830 533631671 /nfs/dbraw/zinc/63/16/71/533631671.db2.gz NAYXZUNVSGBAQZ-GDBMZVCRSA-N 0 0 315.417 2.536 10 0 DFAERN Nc1ccc2c(c1)N(CCOc1ccc(Cl)cc1)C(=O)CO2 ZINC000011757454 134499884 /nfs/dbraw/zinc/49/98/84/134499884.db2.gz JTBMZZXQUFBZMF-UHFFFAOYSA-N 0 0 318.760 2.727 10 0 DFAERN Cc1cccc(C(=O)Nc2ccc3c(c2)O[C@H](C)C(=O)N3C)c1 ZINC000012123999 134502755 /nfs/dbraw/zinc/50/27/55/134502755.db2.gz OBYWFEBQGZSMLF-GFCCVEGCSA-N 0 0 310.353 2.991 10 0 DFAERN O=c1[nH]cnc2sc(Br)c(Br)c21 ZINC000098179651 296526113 /nfs/dbraw/zinc/52/61/13/296526113.db2.gz VPUOHESABWTXNI-UHFFFAOYSA-N 0 0 309.970 2.510 10 0 DFAERN CC[C@](C)(NC(=O)C[C@@H](C)N1CCCCC1=O)c1nccs1 ZINC000189085177 145808086 /nfs/dbraw/zinc/80/80/86/145808086.db2.gz TZSPTZIRACSLOF-WBMJQRKESA-N 0 0 323.462 2.676 10 0 DFAERN O=C(Nc1cc(Br)ccn1)c1cnn2ccccc12 ZINC000220960530 146000698 /nfs/dbraw/zinc/00/06/98/146000698.db2.gz GPJSYCVEWWRZSL-UHFFFAOYSA-N 0 0 317.146 2.744 10 0 DFAERN OC1(C2CC2)CN(Cc2c(F)ccc(Br)c2F)C1 ZINC000230354846 146014439 /nfs/dbraw/zinc/01/44/39/146014439.db2.gz LGLBJTXZJJWBOC-UHFFFAOYSA-N 0 0 318.161 2.684 10 0 DFAERN Nc1cccc(CC(=O)N2CCC(Oc3ccccc3)CC2)c1 ZINC000261793293 146277371 /nfs/dbraw/zinc/27/73/71/146277371.db2.gz UDMDWXMGNPZGNJ-UHFFFAOYSA-N 0 0 310.397 2.881 10 0 DFAERN Cc1ccc(F)c(S(=O)(=O)N2CCCc3c(N)cccc32)c1 ZINC000261992023 146318778 /nfs/dbraw/zinc/31/87/78/146318778.db2.gz TYFCVAUMKYNGKU-UHFFFAOYSA-N 0 0 320.389 2.858 10 0 DFAERN Cc1ccc(C(=O)N2CCCC[C@@H]2CO)cc1Br ZINC000129694143 196068443 /nfs/dbraw/zinc/06/84/43/196068443.db2.gz WGDXHYLMCKHBDI-GFCCVEGCSA-N 0 0 312.207 2.745 10 0 DFAERN CCn1nc(C)c(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC ZINC000000120533 425537974 /nfs/dbraw/zinc/53/79/74/425537974.db2.gz FQPRGHQEBWHSID-UHFFFAOYSA-N 0 0 321.764 2.904 10 0 DFAERN COC(=O)CCC1CCN(C(=O)OCc2ccccc2)CC1 ZINC000002577445 425597585 /nfs/dbraw/zinc/59/75/85/425597585.db2.gz ZXDBJWUEJOCNTH-UHFFFAOYSA-N 0 0 305.374 2.988 10 0 DFAERN COc1ccc(C[N@@H+]2Cc3cc(F)ccc3C[C@@H]2C(=O)[O-])cc1 ZINC000008698980 425672075 /nfs/dbraw/zinc/67/20/75/425672075.db2.gz YUDGDJUJNRHKDA-QGZVFWFLSA-N 0 0 315.344 2.846 10 0 DFAERN O=S(=O)(NC1CC1)c1ccc(Br)cc1Cl ZINC000007375411 425642044 /nfs/dbraw/zinc/64/20/44/425642044.db2.gz LPBWDRRNJPZUDL-UHFFFAOYSA-N 0 0 310.600 2.543 10 0 DFAERN O=C(NCc1ccco1)c1nnc(-c2cccc(Cl)c2)o1 ZINC000009605252 425691815 /nfs/dbraw/zinc/69/18/15/425691815.db2.gz RJTBTVWEXXMAML-UHFFFAOYSA-N 0 0 303.705 2.913 10 0 DFAERN Cc1nnc(-c2cccc(S(=O)(=O)Nc3ccccc3)c2)o1 ZINC000013364702 425753940 /nfs/dbraw/zinc/75/39/40/425753940.db2.gz ASGVWZBQIPGRCR-UHFFFAOYSA-N 0 0 315.354 2.846 10 0 DFAERN CCOC(=O)Nc1cc2ncc(-c3ccccc3)nc2c(N)n1 ZINC000026827727 425813809 /nfs/dbraw/zinc/81/38/09/425813809.db2.gz MJGZXQYSOYOKFE-UHFFFAOYSA-N 0 0 309.329 2.842 10 0 DFAERN O=S1(=O)CC[C@@H](NC2c3ccccc3Oc3ccccc32)C1 ZINC000028236251 425820314 /nfs/dbraw/zinc/82/03/14/425820314.db2.gz BWYGEIQSQHVWPJ-GFCCVEGCSA-N 0 0 315.394 2.658 10 0 DFAERN NC(=O)C[S@@](=O)Cc1ccccc1-c1ccc(Cl)cc1 ZINC000036485756 425845691 /nfs/dbraw/zinc/84/56/91/425845691.db2.gz NGKMIRWLVJBBBI-HXUWFJFHSA-N 0 0 307.802 2.741 10 0 DFAERN CCOC(=O)c1ccc(Br)nc1Br ZINC000047202765 425868592 /nfs/dbraw/zinc/86/85/92/425868592.db2.gz SBLOKPIKZLUYQO-UHFFFAOYSA-N 0 0 308.957 2.783 10 0 DFAERN O=C(N[C@H]1CCc2ccccc21)N1CC[C@@H](O)CC12CCC2 ZINC000333142079 268377407 /nfs/dbraw/zinc/37/74/07/268377407.db2.gz CLAXMLCUIXDHLI-ZBFHGGJFSA-N 0 0 300.402 2.763 10 0 DFAERN O=S(=O)(N[C@@H]1CCO[C@@H]1c1ccccc1)[C@@H]1C[C@@H]2CC[C@H]1C2 ZINC000333228670 268384145 /nfs/dbraw/zinc/38/41/45/268384145.db2.gz XUVAKQQLOHTQQT-GWZLXJJCSA-N 0 0 321.442 2.625 10 0 DFAERN CC(C)n1c(CC2CCCC2)nnc1N1CCC(CO)CC1 ZINC000333227741 268384153 /nfs/dbraw/zinc/38/41/53/268384153.db2.gz NKFVNEZJHMWFKR-UHFFFAOYSA-N 0 0 306.454 2.800 10 0 DFAERN CC(C)n1c(C2CC2)nnc1N1C[C@]2(CCOC2)OC(C)(C)C1 ZINC000333249647 268386149 /nfs/dbraw/zinc/38/61/49/268386149.db2.gz RPWMVUOBJIEMEC-KRWDZBQOSA-N 0 0 320.437 2.511 10 0 DFAERN CC[C@]1(CO)CCCN1C(=O)c1nc(C2CC2)n2ccccc12 ZINC000333264580 268387611 /nfs/dbraw/zinc/38/76/11/268387611.db2.gz GFKMNLMQJLTVCK-GOSISDBHSA-N 0 0 313.401 2.589 10 0 DFAERN CC[C@@H]1CO[C@@H](C)CN1C(=O)NC1CCC2(CCOCC2)CC1 ZINC000333272202 268387831 /nfs/dbraw/zinc/38/78/31/268387831.db2.gz HLHNMTGAECXRCU-GOEBONIOSA-N 0 0 324.465 2.935 10 0 DFAERN c1cc(O[C@H]2CCN(c3ncnc4c3CCCCC4)C2)ccn1 ZINC000333394406 268395207 /nfs/dbraw/zinc/39/52/07/268395207.db2.gz DCXSJJPVWCGHLM-HNNXBMFYSA-N 0 0 310.401 2.798 10 0 DFAERN O=C(N[C@@H]1CCO[C@@H]1c1ccccc1)[C@@H]1CCc2cccnc21 ZINC000333487006 268399927 /nfs/dbraw/zinc/39/99/27/268399927.db2.gz QHIAXQLXHWZETA-JFIYKMOQSA-N 0 0 308.381 2.758 10 0 DFAERN Cc1nccnc1N(C)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000095074160 426361826 /nfs/dbraw/zinc/36/18/26/426361826.db2.gz KLPFXJOLCPPUSL-ZDUSSCGKSA-N 0 0 306.410 2.621 10 0 DFAERN CSc1nccc(N(C)[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1 ZINC000095076686 426362768 /nfs/dbraw/zinc/36/27/68/426362768.db2.gz ULWYUJUBEKONAG-NSHDSACASA-N 0 0 324.450 2.644 10 0 DFAERN CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1ncccc1O ZINC000095075550 426362845 /nfs/dbraw/zinc/36/28/45/426362845.db2.gz DPLPVLJFZPHWSI-UHFFFAOYSA-N 0 0 321.421 2.871 10 0 DFAERN CN(CC(=O)c1ccco1)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000095075482 426363113 /nfs/dbraw/zinc/36/31/13/426363113.db2.gz NTPIIYZADIAANB-ZDUSSCGKSA-N 0 0 322.405 2.651 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(CCOc2cnccn2)CC1 ZINC000095083763 426363898 /nfs/dbraw/zinc/36/38/98/426363898.db2.gz WMPZVQKLZULVCK-UHFFFAOYSA-N 0 0 307.394 2.893 10 0 DFAERN O[C@@H]1CCN(c2nc3ccccc3n2Cc2cccc(F)c2)C1 ZINC000095077698 426363900 /nfs/dbraw/zinc/36/39/00/426363900.db2.gz BBUBERKYDYSJPD-OAHLLOKOSA-N 0 0 311.360 2.795 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]([S@](=O)Cc2cccnc2)C1 ZINC000095084989 426364089 /nfs/dbraw/zinc/36/40/89/426364089.db2.gz WTTJNESTZHSGFN-PEBXRYMYSA-N 0 0 324.446 2.730 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](COCC(=O)c2ccco2)C1 ZINC000095084135 426364142 /nfs/dbraw/zinc/36/41/42/426364142.db2.gz ZEXPTUGWRBMBIW-GFCCVEGCSA-N 0 0 309.362 2.736 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(C[S@@](=O)c2ccncc2)CC1 ZINC000095084333 426364879 /nfs/dbraw/zinc/36/48/79/426364879.db2.gz UPESYQNHMCNKBK-QFIPXVFZSA-N 0 0 324.446 2.836 10 0 DFAERN C[C@H]1CN(C(=O)OC(C)(C)C)CCN1CC(=O)c1cccs1 ZINC000095090931 426365163 /nfs/dbraw/zinc/36/51/63/426365163.db2.gz BXWRPTHWOIYDMG-LBPRGKRZSA-N 0 0 324.446 2.872 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@]12CCN(Cc1ccccc1)C2=O ZINC000095936733 426374557 /nfs/dbraw/zinc/37/45/57/426374557.db2.gz YTWVNYMPVIKJQV-SFHVURJKSA-N 0 0 316.401 2.799 10 0 DFAERN CC(C)(C)OC(=O)N1C[C@H]2CN(Cc3ccccc3)C[C@@H](C1)O2 ZINC000097758944 426474100 /nfs/dbraw/zinc/47/41/00/426474100.db2.gz HEPYIFPOBWDZNC-IYBDPMFKSA-N 0 0 318.417 2.507 10 0 DFAERN CCOc1cc(NC(C)=O)c(Br)cc1C(=O)OC ZINC000098178373 426480468 /nfs/dbraw/zinc/48/04/68/426480468.db2.gz CDCKVFKCLQJTKG-UHFFFAOYSA-N 0 0 316.151 2.593 10 0 DFAERN NC(=O)CC[S@](=O)Cc1ccccc1-c1ccc(F)cc1 ZINC000219754255 426574402 /nfs/dbraw/zinc/57/44/02/426574402.db2.gz LJDKJTLOTAZPDZ-NRFANRHFSA-N 0 0 305.374 2.617 10 0 DFAERN CS(=O)(=O)OCc1cc(F)c(Br)cc1Cl ZINC000220565778 426577203 /nfs/dbraw/zinc/57/72/03/426577203.db2.gz XLCJIWBYAYCEDG-UHFFFAOYSA-N 0 0 317.563 2.718 10 0 DFAERN CC(C)[C@@H]1N(C(=O)NC[C@H]2CCOC(C)(C)C2)C[C@@]12CCCO2 ZINC000333907017 271401781 /nfs/dbraw/zinc/40/17/81/271401781.db2.gz VMURVQPZAWSIJG-MPGHIAIKSA-N 0 0 324.465 2.791 10 0 DFAERN CCc1nc(C)c(CNC(=O)N2C[C@]3(CCCO3)[C@@H]2C(C)C)o1 ZINC000334073193 271421257 /nfs/dbraw/zinc/42/12/57/271421257.db2.gz IKRONHVBYXUZMQ-DOTOQJQBSA-N 0 0 321.421 2.644 10 0 DFAERN CC(C)OC[C@H](O)C[N@@H+](Cc1ccsc1)C[C@H]1CCCO1 ZINC000253376484 427203020 /nfs/dbraw/zinc/20/30/20/427203020.db2.gz UBMMGPIBSZTICD-HZPDHXFCSA-N 0 0 313.463 2.515 10 0 DFAERN O=C(CCCc1ccccc1)N1C[C@@H](CO)[C@H](c2ccccn2)C1 ZINC000253410175 427204403 /nfs/dbraw/zinc/20/44/03/427204403.db2.gz MXMJPPHHBGCZJR-ZWKOTPCHSA-N 0 0 324.424 2.639 10 0 DFAERN Cc1c(Cl)cccc1NCC(=O)NN=Cc1ccc(O)cc1 ZINC000257352116 427335602 /nfs/dbraw/zinc/33/56/02/427335602.db2.gz JDXODQMEUOZMLN-UHFFFAOYSA-N 0 0 317.776 2.916 10 0 DFAERN CC(=NNC(=O)CNc1ccccc1Cl)c1cccc(N)c1 ZINC000257351881 427335958 /nfs/dbraw/zinc/33/59/58/427335958.db2.gz HREMEAHBYLXHNP-UHFFFAOYSA-N 0 0 316.792 2.875 10 0 DFAERN CC(=NNC(=O)CNc1ccccc1Cl)c1ccccc1O ZINC000257351481 427336493 /nfs/dbraw/zinc/33/64/93/427336493.db2.gz FIWAOHMELIRWGD-UHFFFAOYSA-N 0 0 317.776 2.998 10 0 DFAERN CC(C)(C)c1nnc2cc(I)c(F)cn21 ZINC000098180267 275852417 /nfs/dbraw/zinc/85/24/17/275852417.db2.gz OWPSTCWRDAGTSW-UHFFFAOYSA-N 0 0 319.121 2.771 10 0 DFAERN CCN(CC(=O)NC(C)(C)C)Cc1cnn(-c2ccccc2)c1 ZINC000025808311 276313115 /nfs/dbraw/zinc/31/31/15/276313115.db2.gz UQHLUWMMRLZBSQ-UHFFFAOYSA-N 0 0 314.433 2.609 10 0 DFAERN CCOc1cc(OC)cc(C#N)c1I ZINC000575647404 430087688 /nfs/dbraw/zinc/08/76/88/430087688.db2.gz PZFFVLOIJZUMIY-UHFFFAOYSA-N 0 0 303.099 2.570 10 0 DFAERN Oc1cc(I)cc(F)c1OC(F)F ZINC000575659561 430088707 /nfs/dbraw/zinc/08/87/07/430088707.db2.gz GGPBVJXMTALECP-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN Cc1c(I)ccc(O)c1OC(F)F ZINC000575663583 430088878 /nfs/dbraw/zinc/08/88/78/430088878.db2.gz BTTAOYJPKVOEPY-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN OCc1ccc(OC(F)F)c(I)c1F ZINC000575658796 430089044 /nfs/dbraw/zinc/08/90/44/430089044.db2.gz IQRXYLBINYCYMT-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN NS(=O)(=O)c1cc(Br)cc(Cl)c1C(F)F ZINC000575675244 430091258 /nfs/dbraw/zinc/09/12/58/430091258.db2.gz DLBGGWXLFJXWIZ-UHFFFAOYSA-N 0 0 320.542 2.688 10 0 DFAERN NC(=O)c1cc(OC(F)F)cc(Br)c1Cl ZINC000575677374 430091321 /nfs/dbraw/zinc/09/13/21/430091321.db2.gz OEQGMOILADNHRW-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN NC(=O)c1cc(Cl)c(OC(F)F)cc1Br ZINC000575678975 430091657 /nfs/dbraw/zinc/09/16/57/430091657.db2.gz ZOXOWEWDCSSODM-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN COc1cc(C(F)F)c(I)cc1O ZINC000575669753 430091876 /nfs/dbraw/zinc/09/18/76/430091876.db2.gz MSJCSAYOURJLSO-UHFFFAOYSA-N 0 0 300.042 2.943 10 0 DFAERN NC(=O)c1c(I)ccc(Cl)c1Cl ZINC000575695871 430092266 /nfs/dbraw/zinc/09/22/66/430092266.db2.gz ZENNIYHZAXWGMM-UHFFFAOYSA-N 0 0 315.925 2.697 10 0 DFAERN CCOC(=O)c1cc(Br)cc(OC(F)F)c1O ZINC000575700169 430094785 /nfs/dbraw/zinc/09/47/85/430094785.db2.gz PTBOBXRVZWOAOR-UHFFFAOYSA-N 0 0 311.078 2.933 10 0 DFAERN COC(=O)Cc1cc(I)cc(C)c1Cl ZINC000575713573 430096687 /nfs/dbraw/zinc/09/66/87/430096687.db2.gz YGEKHMUNILAQMC-UHFFFAOYSA-N 0 0 324.545 2.969 10 0 DFAERN CCOC(=O)c1cc(CC)c(N)cc1I ZINC000575723989 430097025 /nfs/dbraw/zinc/09/70/25/430097025.db2.gz NKHMBIPOHOWLEO-UHFFFAOYSA-N 0 0 319.142 2.613 10 0 DFAERN COC(=O)Cc1cc(O)c(C(F)(F)F)cc1Br ZINC000575712421 430097270 /nfs/dbraw/zinc/09/72/70/430097270.db2.gz LQDVNJKZXGTFPT-UHFFFAOYSA-N 0 0 313.069 2.889 10 0 DFAERN COC(=O)Cc1cc(C)cc(Cl)c1I ZINC000575712246 430097280 /nfs/dbraw/zinc/09/72/80/430097280.db2.gz CCNMKGZZMTXUCU-UHFFFAOYSA-N 0 0 324.545 2.969 10 0 DFAERN Cc1c(Br)cc(N)cc1I ZINC000575720265 430097631 /nfs/dbraw/zinc/09/76/31/430097631.db2.gz JUOOVKCXCMAAAT-UHFFFAOYSA-N 0 0 311.948 2.944 10 0 DFAERN COC(=O)c1ccc(OC(F)(F)F)c(N)c1OC(F)F ZINC000575729705 430098060 /nfs/dbraw/zinc/09/80/60/430098060.db2.gz LNKMYJPIUBIMFK-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN COC(=O)c1cc(OC(F)F)c(N)c(OC(F)(F)F)c1 ZINC000575728145 430098449 /nfs/dbraw/zinc/09/84/49/430098449.db2.gz BMSKQANYJVLQGY-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN O=C(c1ccoc1)N1CCCC[C@H]1c1nc(-c2cccnc2)n[nH]1 ZINC000575312894 430079133 /nfs/dbraw/zinc/07/91/33/430079133.db2.gz DQQZXZXLWOYBPC-AWEZNQCLSA-N 0 0 323.356 2.827 10 0 DFAERN COC(=O)c1cc(N)c(OC(F)(F)F)cc1Br ZINC000575381497 430080100 /nfs/dbraw/zinc/08/01/00/430080100.db2.gz XUIXYVPAKQRYMG-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN COC(=O)Cc1cc(Br)c(C(F)(F)F)cc1N ZINC000575379887 430080140 /nfs/dbraw/zinc/08/01/40/430080140.db2.gz IQZZDINNBMZRDU-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN COC(=O)c1cc2c(ncnc2Cl)n1Cc1ccccc1 ZINC000575624178 430085605 /nfs/dbraw/zinc/08/56/05/430085605.db2.gz OAKPFERVRKTLNE-UHFFFAOYSA-N 0 0 301.733 2.920 10 0 DFAERN C[C@H]1Cn2c(Br)ncc2CN1C(=O)OC(C)(C)C ZINC000575624445 430086452 /nfs/dbraw/zinc/08/64/52/430086452.db2.gz ASOSXHXOCKLEBT-QMMMGPOBSA-N 0 0 316.199 2.785 10 0 DFAERN CCOc1cc(C#N)cc(OCC)c1I ZINC000575648514 430087491 /nfs/dbraw/zinc/08/74/91/430087491.db2.gz FDUGMXLDGSVEIM-UHFFFAOYSA-N 0 0 317.126 2.960 10 0 DFAERN CN1c2ccccc2[C@@]2(CCN(C(=O)c3cccs3)C2)C1=O ZINC000065249119 277218616 /nfs/dbraw/zinc/21/86/16/277218616.db2.gz HYFCEHHOTMVLOH-KRWDZBQOSA-N 0 0 312.394 2.508 10 0 DFAERN COc1ccc2cc3c(NC(=O)c4ccco4)nn(C)c3nc2c1 ZINC000169341491 278000425 /nfs/dbraw/zinc/00/04/25/278000425.db2.gz NMSTWHPXQFRZIP-UHFFFAOYSA-N 0 0 322.324 2.975 10 0 DFAERN CC(C)(C)[C@H]1CCc2onc(C(=O)NC[C@H]3CCCO3)c2C1 ZINC000002803445 278548704 /nfs/dbraw/zinc/54/87/04/278548704.db2.gz PAJOGZHNSSUNFX-NWDGAFQWSA-N 0 0 306.406 2.734 10 0 DFAERN Clc1nccn2c(Br)nc(Br)c12 ZINC000100719471 279299141 /nfs/dbraw/zinc/29/91/41/279299141.db2.gz PTUGVWHKINJHTB-UHFFFAOYSA-N 0 0 311.364 2.908 10 0 DFAERN CC(C)[C@H](C(=O)N1CCC[C@]2(CNC(=O)C2)C1)c1ccncc1 ZINC000329268107 280150280 /nfs/dbraw/zinc/15/02/80/280150280.db2.gz GJMGFBXFSYULNR-WMZOPIPTSA-N 0 0 315.417 2.790 10 0 DFAERN N[C@@H](c1ccccc1I)C(F)(F)F ZINC000072195991 295296020 /nfs/dbraw/zinc/29/60/20/295296020.db2.gz CQTLDIJKNXYAOA-ZETCQYMHSA-N 0 0 301.049 2.853 10 0 DFAERN COc1cccc(C(=O)N2CCCc3c(N)cccc32)c1OC ZINC000237331983 295285027 /nfs/dbraw/zinc/28/50/27/295285027.db2.gz MIWJKVFQTQQHHV-UHFFFAOYSA-N 0 0 312.369 2.879 10 0 DFAERN N[C@H](c1c(F)cccc1I)C(F)(F)F ZINC000072196102 295332243 /nfs/dbraw/zinc/33/22/43/295332243.db2.gz AGCNABGWCSFLDU-SSDOTTSWSA-N 0 0 319.039 2.992 10 0 DFAERN N[C@H](c1ccc(I)c(F)c1)C(F)(F)F ZINC000072196104 295332648 /nfs/dbraw/zinc/33/26/48/295332648.db2.gz WVKFXXNMOBQGMN-SSDOTTSWSA-N 0 0 319.039 2.992 10 0 DFAERN Cc1ccccc1S(=O)(=O)N1CCCc2c(N)cccc21 ZINC000088716269 302109095 /nfs/dbraw/zinc/10/90/95/302109095.db2.gz JYNZTXWHEKDYEF-UHFFFAOYSA-N 0 0 302.399 2.719 10 0 DFAERN O=C(Cc1cccc2nccn21)Nc1ccc(N2CC(F)C2)cc1 ZINC000584605500 337371606 /nfs/dbraw/zinc/37/16/06/337371606.db2.gz QZUBSTBGWKDXJQ-UHFFFAOYSA-N 0 0 324.359 2.674 10 0 DFAERN O=C(c1nc2cccnn2c1-c1cccc(Cl)c1)N1CCC1 ZINC000584606083 337371656 /nfs/dbraw/zinc/37/16/56/337371656.db2.gz LLKDXLOAXVIBRW-UHFFFAOYSA-N 0 0 312.760 2.896 10 0 DFAERN C/C=C/[C@H](CCC(=O)OCC)NC(=O)C(Cl)(Cl)Cl ZINC000584610952 337372172 /nfs/dbraw/zinc/37/21/72/337372172.db2.gz GIOYHXQCOMTYOE-RYEJSQLPSA-N 0 0 316.612 2.761 10 0 DFAERN Cc1cc(I)c(Cl)c2c1CCNC2=O ZINC000584613098 337372498 /nfs/dbraw/zinc/37/24/98/337372498.db2.gz ZTMMVRWZCAOBGO-UHFFFAOYSA-N 0 0 321.545 2.539 10 0 DFAERN C[S@@](=N)(=O)CCCn1c(CO)cc2cc(Cl)ccc21 ZINC000584618943 337373352 /nfs/dbraw/zinc/37/33/52/337373352.db2.gz ZWRVRHDMKOMOSD-LJQANCHMSA-N 0 0 300.811 2.854 10 0 DFAERN O=c1[nH][nH]c(=O)c2cc(Br)c(Br)cc12 ZINC000584634514 337374616 /nfs/dbraw/zinc/37/46/16/337374616.db2.gz ICXVNDXJMSMDSO-UHFFFAOYSA-N 0 0 319.940 2.566 10 0 DFAERN CN1CCC[C@](OC(=O)c2ccco2)(C(=O)c2ccccc2)C1 ZINC000584625459 337375404 /nfs/dbraw/zinc/37/54/04/337375404.db2.gz PKXVDFFXUQLNEG-GOSISDBHSA-N 0 0 313.353 2.784 10 0 DFAERN CCOC(=O)CC[C@]1(C(=O)OC)CCCN1Cc1ccccc1 ZINC000584629301 337376408 /nfs/dbraw/zinc/37/64/08/337376408.db2.gz NWYDVMPWEGOBBN-SFHVURJKSA-N 0 0 319.401 2.538 10 0 DFAERN COC(=O)c1cc(C(=O)OC)c(OCc2ccccc2)nc1C ZINC000584631267 337376968 /nfs/dbraw/zinc/37/69/68/337376968.db2.gz MKEDTPLGBFHWIR-UHFFFAOYSA-N 0 0 315.325 2.542 10 0 DFAERN CCN(CC)C(=O)c1ccc(-c2ccc(OC)cc2)[nH]c1=O ZINC000584632889 337377380 /nfs/dbraw/zinc/37/73/80/337377380.db2.gz QECXVSXQBMHWBQ-UHFFFAOYSA-N 0 0 300.358 2.945 10 0 DFAERN O=c1[nH]c2cnc(-c3cnc4ccccn43)nc2n1C1CCCC1 ZINC000584661206 337378333 /nfs/dbraw/zinc/37/83/33/337378333.db2.gz WJPFVJHBDMTSEE-UHFFFAOYSA-N 0 0 320.356 2.962 10 0 DFAERN COc1cc2c(ccnc2OCC2CCCC2)cc1C(N)=O ZINC000584639805 337379843 /nfs/dbraw/zinc/37/98/43/337379843.db2.gz SRKOZZPYEFPSFO-UHFFFAOYSA-N 0 0 300.358 2.911 10 0 DFAERN Cc1cc(OC[C@H]2COC(C)(C)O2)nc(C)c1Br ZINC000584652014 337381014 /nfs/dbraw/zinc/38/10/14/337381014.db2.gz ODQVTTBGXZAIAT-JTQLQIEISA-N 0 0 316.195 2.991 10 0 DFAERN O=C1CS[C@H](c2ccc(F)cc2)N1c1[nH]nc2ncccc21 ZINC000584653305 337381218 /nfs/dbraw/zinc/38/12/18/337381218.db2.gz XYPPRULCNHFHDD-OAHLLOKOSA-N 0 0 314.345 2.876 10 0 DFAERN CC(C)(C)OC(=O)NC[C@H](O)c1ccc2c(c1)COC(C)(C)O2 ZINC000136048511 340525428 /nfs/dbraw/zinc/52/54/28/340525428.db2.gz XBKHRWZUBFHWJU-ZDUSSCGKSA-N 0 0 323.389 2.890 10 0 DFAERN Cc1noc(CN2CCC([C@H]3c4ccccc4NC3=O)CC2)n1 ZINC000328677549 534407175 /nfs/dbraw/zinc/40/71/75/534407175.db2.gz APZMFUDRKFSWCN-INIZCTEOSA-N 0 0 312.373 2.975 10 0 DFAERN Cc1nnc([C@@H]2CCCCN2C(=O)c2scnc2C2CC2)[nH]1 ZINC000328735239 534555277 /nfs/dbraw/zinc/55/52/77/534555277.db2.gz KNQYQEWCEVUGGR-NSHDSACASA-N 0 0 317.418 2.814 10 0 DFAERN Cc1nnc([C@@H]2CCCCN2Cc2nc(C3CCCC3)no2)[nH]1 ZINC000328609819 534557467 /nfs/dbraw/zinc/55/74/67/534557467.db2.gz NDQBGFYAOWFDFP-ZDUSSCGKSA-N 0 0 316.409 2.881 10 0 DFAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CCO[C@H](c2cccs2)C1 ZINC000328844803 534686774 /nfs/dbraw/zinc/68/67/74/534686774.db2.gz VFPQMXCFNOYSDK-STQMWFEESA-N 0 0 322.430 2.937 10 0 DFAERN C[C@H](C1CC1)n1nccc1NC(=O)C[C@H](C)N1CCCCC1=O ZINC000188872249 526209082 /nfs/dbraw/zinc/20/90/82/526209082.db2.gz XHWWSQKAPSHWDU-QWHCGFSZSA-N 0 0 318.421 2.584 10 0 DFAERN O=C(CC1(O)CCCC1)N[C@@H]1CCC[C@H]1OCc1ccccc1 ZINC000157418455 526332381 /nfs/dbraw/zinc/33/23/81/526332381.db2.gz ARPPVILVBZEEBH-IAGOWNOFSA-N 0 0 317.429 2.936 10 0 DFAERN CCOc1cc(N2CCC(c3noc(C4CC4)n3)CC2)ncn1 ZINC000329611842 528309554 /nfs/dbraw/zinc/30/95/54/528309554.db2.gz CIHDHYYCMCNONZ-UHFFFAOYSA-N 0 0 315.377 2.520 10 0 DFAERN CCC[C@@](C)([NH2+]CCC(=O)Nc1ccccc1Cl)C(=O)[O-] ZINC000036807935 600462006 /nfs/dbraw/zinc/46/20/06/600462006.db2.gz WQZRVVRKEYJSHH-OAHLLOKOSA-N 0 0 312.797 2.902 10 0 DFAERN O=C([O-])c1occc1C[NH2+]Cc1cnn(Cc2ccccc2)c1 ZINC000390401080 605057380 /nfs/dbraw/zinc/05/73/80/605057380.db2.gz VNNOSQPUCVTITC-UHFFFAOYSA-N 0 0 311.341 2.512 10 0 DFAERN Cc1nc2ccccc2n1CC(=O)N1CCCc2c(N)cccc21 ZINC000261886079 282078579 /nfs/dbraw/zinc/07/85/79/282078579.db2.gz RWTNDJOTMIVFAM-UHFFFAOYSA-N 0 0 320.396 2.906 10 0 DFAERN CCOc1ccc(NC(=O)c2ccc3c(c2)OCO3)c(N)c1 ZINC000076859776 185047301 /nfs/dbraw/zinc/04/73/01/185047301.db2.gz OXWWNXLAPNHTQE-UHFFFAOYSA-N 0 0 300.314 2.649 10 0 DFAERN CC(=O)N1N=C(c2cc(O)cc(O)c2)C[C@H]1c1cccc(O)c1 ZINC000095589253 185381876 /nfs/dbraw/zinc/38/18/76/185381876.db2.gz NPKPENKEXVSABO-KRWDZBQOSA-N 0 0 312.325 2.501 10 0 DFAERN CSc1cc(I)ncc1OC1CC1 ZINC000095732667 185383654 /nfs/dbraw/zinc/38/36/54/185383654.db2.gz SIMLDJNEDRRCDW-UHFFFAOYSA-N 0 0 307.156 2.949 10 0 DFAERN Cc1nnc([C@H]2CCCCN2Cc2nc3cccnc3s2)[nH]1 ZINC000328666080 231296406 /nfs/dbraw/zinc/29/64/06/231296406.db2.gz CQULNQHLZRSFPS-GFCCVEGCSA-N 0 0 314.418 2.845 10 0 DFAERN COc1ccc(C(=O)c2ccc(OC)c(OC)c2)c(OC)c1 ZINC000000267124 398345410 /nfs/dbraw/zinc/34/54/10/398345410.db2.gz PUQOJYUGFAOGFR-UHFFFAOYSA-N 0 0 302.326 2.952 10 0 DFAERN NC(=S)Nc1ccc(I)cc1Cl ZINC000230278160 398356630 /nfs/dbraw/zinc/35/66/30/398356630.db2.gz PCNNVACRMFPAJZ-UHFFFAOYSA-N 0 0 312.563 2.600 10 0 DFAERN Clc1cnccc1-c1nc(I)ns1 ZINC000230111038 398355908 /nfs/dbraw/zinc/35/59/08/398355908.db2.gz WNTWXWVCGVOMLU-UHFFFAOYSA-N 0 0 323.546 2.858 10 0 DFAERN Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)C[C@@H]1CCCCNC1=O ZINC000328769770 231336248 /nfs/dbraw/zinc/33/62/48/231336248.db2.gz IPCBWQWHCOGTPW-KBPBESRZSA-N 0 0 318.421 2.837 10 0 DFAERN CNc1nc([C@H]2CC2(C)C)ncc1I ZINC000234570331 398360233 /nfs/dbraw/zinc/36/02/33/398360233.db2.gz UFZMKXAUNLHTHK-ZCFIWIBFSA-N 0 0 303.147 2.636 10 0 DFAERN C[C@@H](Sc1ccc(I)cc1N)[C@H](C)O ZINC000235565236 398361879 /nfs/dbraw/zinc/36/18/79/398361879.db2.gz WHALGYGHIDMXGI-NKWVEPMBSA-N 0 0 323.199 2.735 10 0 DFAERN Cn1nccc1[C@@H]1CCCCN1C(=O)C[C@@H]1CCCCNC1=O ZINC000329009600 231412734 /nfs/dbraw/zinc/41/27/34/231412734.db2.gz OEYKHKOWALLURY-ZFWWWQNUSA-N 0 0 318.421 2.620 10 0 DFAERN [NH3+][C@H](CF)c1cc(Br)c([O-])c(Br)c1 ZINC000238683611 398378287 /nfs/dbraw/zinc/37/82/87/398378287.db2.gz NGJUXVPDWOOMIE-SSDOTTSWSA-N 0 0 312.964 2.887 10 0 DFAERN Cc1ncc(OC(F)(F)F)cc1I ZINC000238485334 398378476 /nfs/dbraw/zinc/37/84/76/398378476.db2.gz HYUYIGRXACRFSG-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN COc1c2ccc(C(=O)NCCc3cccs3)cc2nn1C ZINC000090503375 185299485 /nfs/dbraw/zinc/29/94/85/185299485.db2.gz PEWGUPRZDPQSRL-UHFFFAOYSA-N 0 0 315.398 2.616 10 0 DFAERN Nc1cc(-c2ccccc2)nn1-c1nccc(C(F)(F)F)n1 ZINC000090598149 185305967 /nfs/dbraw/zinc/30/59/67/185305967.db2.gz PHGJQTJGPNFGFB-UHFFFAOYSA-N 0 0 305.263 2.930 10 0 DFAERN COc1ccc(/C=C/C(=O)N2NC(=O)C[C@H]2c2ccccc2)cc1 ZINC000090547297 185302122 /nfs/dbraw/zinc/30/21/22/185302122.db2.gz HLPLGMOXUYKMJH-KQPPXVQYSA-N 0 0 322.364 2.713 10 0 DFAERN COc1ccccc1C(=O)c1cc(-c2ccccc2)nn(C)c1=O ZINC000090555075 185303269 /nfs/dbraw/zinc/30/32/69/185303269.db2.gz GJPIIYMJSOOMOE-UHFFFAOYSA-N 0 0 320.348 2.687 10 0 DFAERN O=Cc1ccccc1N1CCN(C(=O)OCc2ccccc2)CC1 ZINC000090669414 185308832 /nfs/dbraw/zinc/30/88/32/185308832.db2.gz IQBNARPYLLLEOQ-UHFFFAOYSA-N 0 0 324.380 2.958 10 0 DFAERN O=C(C[C@H]1CCCCNC1=O)N1CCCCC[C@H]1c1ncon1 ZINC000329847241 231637720 /nfs/dbraw/zinc/63/77/20/231637720.db2.gz QZKXIJICZVDEQC-OLZOCXBDSA-N 0 0 320.393 2.660 10 0 DFAERN Cc1nc(CC(C)C)oc1C(=O)N1CCC[C@H]1c1ncc[nH]1 ZINC000330014470 231688234 /nfs/dbraw/zinc/68/82/34/231688234.db2.gz NBBINRYMNWLHIP-LBPRGKRZSA-N 0 0 302.378 2.882 10 0 DFAERN Cc1nnc2n(c1=O)N[C@@H](c1c(Cl)cccc1Cl)S2 ZINC000028114171 282351663 /nfs/dbraw/zinc/35/16/63/282351663.db2.gz ASOBMANECNHGFK-SECBINFHSA-N 0 0 315.185 2.602 10 0 DFAERN O=Cc1sc(N2CCN(Cc3ccccc3)CC2)nc1Cl ZINC000083250656 192369228 /nfs/dbraw/zinc/36/92/28/192369228.db2.gz CTZWTEQIJSEHBQ-UHFFFAOYSA-N 0 0 321.833 2.931 10 0 DFAERN CC(C)[C@@H](O)CNc1ccccc1I ZINC000300846603 398493829 /nfs/dbraw/zinc/49/38/29/398493829.db2.gz GHMRSXLYNBTOEV-NSHDSACASA-N 0 0 305.159 2.720 10 0 DFAERN Cc1cc(I)nn1Cc1ccc(F)cc1 ZINC000307187469 398510869 /nfs/dbraw/zinc/51/08/69/398510869.db2.gz PHLAHGHDQIPOMD-UHFFFAOYSA-N 0 0 316.117 2.984 10 0 DFAERN C[C@H]1CC[C@@H]1NS(=O)(=O)c1cc(Br)cs1 ZINC000307255234 398510935 /nfs/dbraw/zinc/51/09/35/398510935.db2.gz ZEYVJAQJYJVHJI-XPUUQOCRSA-N 0 0 310.238 2.587 10 0 DFAERN CC(C)Cn1c(=O)oc(=O)c2cc(Br)cc(F)c21 ZINC000033494479 398545428 /nfs/dbraw/zinc/54/54/28/398545428.db2.gz ONBVEFPHWVPADI-UHFFFAOYSA-N 0 0 316.126 2.512 10 0 DFAERN Ic1ccc(NC[C@@H]2CCOC2)cc1 ZINC000034957725 398549314 /nfs/dbraw/zinc/54/93/14/398549314.db2.gz OZYZMUQXKCTDGJ-VIFPVBQESA-N 0 0 303.143 2.740 10 0 DFAERN OCc1c(Cl)cccc1N1CCN(c2nccs2)CC1 ZINC000034956803 398549735 /nfs/dbraw/zinc/54/97/35/398549735.db2.gz JIWOGKFOUKJDSE-UHFFFAOYSA-N 0 0 309.822 2.615 10 0 DFAERN CCn1c2nc(N)nc(C)c2cc(-c2cscc2C)c1=O ZINC000035308821 398550473 /nfs/dbraw/zinc/55/04/73/398550473.db2.gz BYOHGQCLGOTIRV-UHFFFAOYSA-N 0 0 300.387 2.739 10 0 DFAERN CCN(CC)S(=O)(=O)c1ccc([C@@H](O)c2ccccc2)cc1 ZINC000039157786 398557855 /nfs/dbraw/zinc/55/78/55/398557855.db2.gz BRVHUJBTSGDNJO-KRWDZBQOSA-N 0 0 319.426 2.799 10 0 DFAERN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1C[C@H](CO)[C@@H]2O ZINC000039005317 398558026 /nfs/dbraw/zinc/55/80/26/398558026.db2.gz XNVPCJLJGBZSLV-FQXKAQEUSA-N 0 0 322.489 2.969 10 0 DFAERN O[C@@H]1CCN(c2nccn3nc(-c4ccc(Cl)cc4)cc23)C1 ZINC000070459355 190897726 /nfs/dbraw/zinc/89/77/26/190897726.db2.gz CXWDGTRZOGKCAZ-CYBMUJFWSA-N 0 0 314.776 2.621 10 0 DFAERN Cc1ccc(-c2cc3c(N4CC[C@H](O)C4)nccn3n2)c(C)c1 ZINC000070459372 190898377 /nfs/dbraw/zinc/89/83/77/190898377.db2.gz BSGZDIOKMCIFJJ-AWEZNQCLSA-N 0 0 308.385 2.584 10 0 DFAERN CNc1ncc(Br)cc1C(=O)N[C@H]1CCC[C@@H]1C ZINC000071211558 190942875 /nfs/dbraw/zinc/94/28/75/190942875.db2.gz JJPSGEHTEZXNDW-KWQFWETISA-N 0 0 312.211 2.804 10 0 DFAERN Cc1cccnc1CNC(=O)c1cc(N)ccc1Br ZINC000071338412 190959811 /nfs/dbraw/zinc/95/98/11/190959811.db2.gz ITXWGYSPRRGHOA-UHFFFAOYSA-N 0 0 320.190 2.665 10 0 DFAERN Cc1ccc(NC(=O)c2cc(N)ccn2)cc1Br ZINC000071661199 191000606 /nfs/dbraw/zinc/00/06/06/191000606.db2.gz VCNOPPUQWJEZMG-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN Nc1cccc(Cl)c1-n1cc(I)cn1 ZINC000070676992 398595156 /nfs/dbraw/zinc/59/51/56/398595156.db2.gz KNPWSVZIMFDXQJ-UHFFFAOYSA-N 0 0 319.533 2.713 10 0 DFAERN Cc1cccc(C(=O)CN2CC[C@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000070459792 398595184 /nfs/dbraw/zinc/59/51/84/398595184.db2.gz KFGJOZWUKLDBET-HNNXBMFYSA-N 0 0 318.417 2.777 10 0 DFAERN COc1ccccc1-c1nnc(I)s1 ZINC000071051967 398609007 /nfs/dbraw/zinc/60/90/07/398609007.db2.gz OUJQANFSMFZBGI-UHFFFAOYSA-N 0 0 318.139 2.818 10 0 DFAERN Oc1cccc(-c2nnc(I)s2)c1 ZINC000071051876 398609046 /nfs/dbraw/zinc/60/90/46/398609046.db2.gz ZWKBHABFJILZIF-UHFFFAOYSA-N 0 0 304.112 2.515 10 0 DFAERN CC(C)c1ccccc1NC(=O)c1nc(-c2cnccn2)no1 ZINC000044122223 398636931 /nfs/dbraw/zinc/63/69/31/398636931.db2.gz QXBKHWYSLYTOMT-UHFFFAOYSA-N 0 0 309.329 2.902 10 0 DFAERN CC[C@@H](C)N(C(=O)c1nc(-c2cnccn2)no1)[C@H](C)CC ZINC000044122238 398637075 /nfs/dbraw/zinc/63/70/75/398637075.db2.gz JVGIQWXOOJMDGR-GHMZBOCLSA-N 0 0 303.366 2.566 10 0 DFAERN Cc1ccc(NC(=O)c2nc(-c3cnccn3)no2)cc1Cl ZINC000044122090 398636750 /nfs/dbraw/zinc/63/67/50/398636750.db2.gz KGPJTMDCRQPMGE-UHFFFAOYSA-N 0 0 315.720 2.741 10 0 DFAERN O=C(CN1CCN(Cc2ccccc2Cl)CC1)c1ccco1 ZINC000044440924 398643364 /nfs/dbraw/zinc/64/33/64/398643364.db2.gz YBBVJBUNNBMOQY-UHFFFAOYSA-N 0 0 318.804 2.934 10 0 DFAERN O=C(CC1CCCC1)N[C@@H]1CCCC[C@H]1N1C(=O)CSC1=O ZINC000044449453 398644178 /nfs/dbraw/zinc/64/41/78/398644178.db2.gz GCEJRNHLBLCOHK-CHWSQXEVSA-N 0 0 324.446 2.690 10 0 DFAERN C[C@H](NC(=O)Nc1ccc2cc[nH]c2c1)c1nnc2n1CCCC2 ZINC000194240768 186272094 /nfs/dbraw/zinc/27/20/94/186272094.db2.gz DHQWBOIUERCMQC-NSHDSACASA-N 0 0 324.388 2.978 10 0 DFAERN CCN(C(=O)COC(=O)c1ccc(C)nc1)c1cccc(C)c1 ZINC000072330200 191124516 /nfs/dbraw/zinc/12/45/16/191124516.db2.gz IYTAZVJZUFFHCL-UHFFFAOYSA-N 0 0 312.369 2.908 10 0 DFAERN Brc1c[nH]c2cc(I)cnc12 ZINC000095919932 398657393 /nfs/dbraw/zinc/65/73/93/398657393.db2.gz KMDRONXHNFYPBW-UHFFFAOYSA-N 0 0 322.931 2.930 10 0 DFAERN CCc1c(C)nc2n(c1=O)CN(C(C)C)CN2c1ccccc1 ZINC000072441711 191167658 /nfs/dbraw/zinc/16/76/58/191167658.db2.gz GJVGHHPDPDUCHM-UHFFFAOYSA-N 0 0 312.417 2.891 10 0 DFAERN CCc1cc(I)c(C#N)cc1C(=O)OC ZINC000396163246 398679971 /nfs/dbraw/zinc/67/99/71/398679971.db2.gz RLZIHBBQIMNYRB-UHFFFAOYSA-N 0 0 315.110 2.512 10 0 DFAERN O=S(=O)(NCCn1ccc2ccccc21)c1ccccc1 ZINC000000427921 180787108 /nfs/dbraw/zinc/78/71/08/180787108.db2.gz JTRJIZPPXCFAEG-UHFFFAOYSA-N 0 0 300.383 2.620 10 0 DFAERN CC[C@H](C)c1nnc(N2CC(=O)N[C@@H]3CCCC[C@@H]32)n1C(C)C ZINC000428198659 398703183 /nfs/dbraw/zinc/70/31/83/398703183.db2.gz ZGVUPJAWUAQNKT-MJBXVCDLSA-N 0 0 319.453 2.620 10 0 DFAERN CC(C)CC(=O)O[C@H](c1ccccc1)c1cc(O)cc(=O)[nH]1 ZINC000003820213 181047147 /nfs/dbraw/zinc/04/71/47/181047147.db2.gz ATDHCZKCFPIQOT-QGZVFWFLSA-N 0 0 301.342 2.759 10 0 in-vitro DFAERN CCC1(CC)C(=O)NC(=O)N([C@H](C)Cc2ccccc2)C1=O ZINC000003608330 181040165 /nfs/dbraw/zinc/04/01/65/181040165.db2.gz KHUUSSKUJNDZMB-GFCCVEGCSA-N 0 0 302.374 2.502 10 0 DFAERN COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)C1CC1 ZINC000004004972 181061215 /nfs/dbraw/zinc/06/12/15/181061215.db2.gz RCIJAXXYMNMRPW-UHFFFAOYSA-N 0 0 308.341 2.753 10 0 DFAERN NC(=O)C[S@](=O)Cc1ccccc1-c1ccccc1Cl ZINC000073333895 191305053 /nfs/dbraw/zinc/30/50/53/191305053.db2.gz PDWAEHKYXCPSAN-FQEVSTJZSA-N 0 0 307.802 2.741 10 0 DFAERN O=C(CN1C[C@@H](c2ccccc2)CC1=O)Nc1cccc(F)c1 ZINC000004924068 181173886 /nfs/dbraw/zinc/17/38/86/181173886.db2.gz NNTZETQYCAZKJF-AWEZNQCLSA-N 0 0 312.344 2.780 10 0 DFAERN Cc1ccc(Cn2c(=O)[nH]c3ccc(Cl)cc3c2=O)cc1 ZINC000073658143 191337578 /nfs/dbraw/zinc/33/75/78/191337578.db2.gz AKFGASQQYCWNMU-UHFFFAOYSA-N 0 0 300.745 2.700 10 0 DFAERN O=C1CCN(c2nc(Cl)nc3c4ccccc4[nH]c32)CC1 ZINC000073736393 191349330 /nfs/dbraw/zinc/34/93/30/191349330.db2.gz GNMKMQIVWFVRLD-UHFFFAOYSA-N 0 0 300.749 2.934 10 0 DFAERN Nc1cc(-n2c3ccccc3n(-c3ccccc3)c2=O)ccn1 ZINC000115710261 398755091 /nfs/dbraw/zinc/75/50/91/398755091.db2.gz XVNLUPRMNYFTBK-UHFFFAOYSA-N 0 0 302.337 2.759 10 0 DFAERN c1ccc2nc(COc3cccc(Cc4nn[nH]n4)c3)ccc2c1 ZINC000005162880 181212722 /nfs/dbraw/zinc/21/27/22/181212722.db2.gz PQCFEOVZOWBTSB-UHFFFAOYSA-N 0 0 317.352 2.918 10 0 DFAERN COc1cccc2sc(N3CCN(C(=O)C(C)C)CC3)nc21 ZINC000005181738 181213505 /nfs/dbraw/zinc/21/35/05/181213505.db2.gz AKPHGXKLCPJTNO-UHFFFAOYSA-N 0 0 319.430 2.610 10 0 DFAERN COC(=O)Nc1cn2cc([S@@](=O)c3ccccc3)ccc2n1 ZINC000005424706 181242412 /nfs/dbraw/zinc/24/24/12/181242412.db2.gz IILMIZOAZZNMIV-JOCHJYFZSA-N 0 0 315.354 2.679 10 0 DFAERN Cc1c(C(=O)OCc2ccccc2)sc2ncn(C)c(=O)c12 ZINC000005486119 181248801 /nfs/dbraw/zinc/24/88/01/181248801.db2.gz JLQSLVSDUWBEBH-UHFFFAOYSA-N 0 0 314.366 2.660 10 0 DFAERN CCOC(C[C@@H](O)c1ccc(Br)nc1)OCC ZINC000116390582 398760543 /nfs/dbraw/zinc/76/05/43/398760543.db2.gz MCVBCWOYVQFUJO-SNVBAGLBSA-N 0 0 304.184 2.667 10 0 DFAERN OCc1cnc(-c2ccccc2)nc1Nc1cc(C2CC2)[nH]n1 ZINC000117942502 398767894 /nfs/dbraw/zinc/76/78/94/398767894.db2.gz DDQFBGNQOURTFK-UHFFFAOYSA-N 0 0 307.357 2.980 10 0 DFAERN Nc1nc2n(n1)CCC[C@@H]2c1ccc(F)c(C(F)(F)F)c1 ZINC000118512640 398770951 /nfs/dbraw/zinc/77/09/51/398770951.db2.gz ZZEPCHQFLMSNJT-MRVPVSSYSA-N 0 0 300.259 2.944 10 0 DFAERN CCc1cc(NCc2nc3c(cc2OC)CCC3)c(=O)[nH]c1C ZINC000005847393 181289317 /nfs/dbraw/zinc/28/93/17/181289317.db2.gz GLWMYGWOLFUWSL-UHFFFAOYSA-N 0 0 313.401 2.750 10 0 DFAERN Cc1cc(Br)cnc1N1C(=O)c2ccccc2C1=O ZINC000129688482 398838109 /nfs/dbraw/zinc/83/81/09/398838109.db2.gz VWUCMMPEZNVORE-UHFFFAOYSA-N 0 0 317.142 2.953 10 0 DFAERN Brc1nnc(NC[C@@H]2CSCCS2)s1 ZINC000130297569 398843872 /nfs/dbraw/zinc/84/38/72/398843872.db2.gz XIPDVFSMMALGCC-RXMQYKEDSA-N 0 0 312.283 2.561 10 0 DFAERN NC(=O)c1ccsc1NC(=O)c1cc(Cl)nc(Cl)c1 ZINC000037975118 283388110 /nfs/dbraw/zinc/38/81/10/283388110.db2.gz NUARWUFZHGLAQG-UHFFFAOYSA-N 0 0 316.169 2.801 10 0 DFAERN O=C(OCc1ccccc1)N1CC[C@@]2(C1)C(=O)Nc1ccccc12 ZINC000142942460 398900086 /nfs/dbraw/zinc/90/00/86/398900086.db2.gz GQVKZSBPBVMPRP-IBGZPJMESA-N 0 0 322.364 2.919 10 0 DFAERN CCOC(=O)c1c(C)c(C(=O)OC(C)(C)C)[nH]c1[C@H](O)C1CC1 ZINC000143132837 398900944 /nfs/dbraw/zinc/90/09/44/398900944.db2.gz IZYWPTFQCILEJO-CQSZACIVSA-N 0 0 323.389 2.899 10 0 DFAERN C[C@H](Cl)C(=O)Nc1cccc(Br)c1[N+](=O)[O-] ZINC000146528789 398910112 /nfs/dbraw/zinc/91/01/12/398910112.db2.gz NWSQTIHOFROYLQ-YFKPBYRVSA-N 0 0 307.531 2.923 10 0 DFAERN CCOC(=O)c1c(C)nc(N2CCc3ccccc3C2)nc1C ZINC000147558806 398913545 /nfs/dbraw/zinc/91/35/45/398913545.db2.gz TYHAINZSDRJUNN-UHFFFAOYSA-N 0 0 311.385 2.833 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](Oc2cncc(Cl)n2)C1 ZINC000149286976 398917652 /nfs/dbraw/zinc/91/76/52/398917652.db2.gz PYMMGFFHCGSMQV-SNVBAGLBSA-N 0 0 313.785 2.908 10 0 DFAERN COc1cccc(-n2cc(NC(=O)OC(C)(C)C)c(N)n2)c1 ZINC000150202720 398919913 /nfs/dbraw/zinc/91/99/13/398919913.db2.gz ZDMXVFNGJDKVIR-UHFFFAOYSA-N 0 0 304.350 2.810 10 0 DFAERN CCOC(=O)C(C(=O)OCC)c1ccccc1C(F)(F)F ZINC000055233938 398924601 /nfs/dbraw/zinc/92/46/01/398924601.db2.gz NIKJLLDKNWIDGT-UHFFFAOYSA-N 0 0 304.264 2.915 10 0 DFAERN COc1cc(-n2nc3n(c2=O)CCCC3)c(Cl)cc1Cl ZINC000005998845 181304332 /nfs/dbraw/zinc/30/43/32/181304332.db2.gz MJYODARZVYIKGH-UHFFFAOYSA-N 0 0 314.172 2.686 10 0 DFAERN CC[C@@](O)(C1=NC(C)(C)CO1)c1ccncc1Br ZINC000006371539 181334759 /nfs/dbraw/zinc/33/47/59/181334759.db2.gz UQXPIJUNJHEUAU-ZDUSSCGKSA-N 0 0 313.195 2.649 10 0 DFAERN CCN1c2sccc2S(=O)(=O)N(Cc2ccccc2)C1=O ZINC000006385199 181336534 /nfs/dbraw/zinc/33/65/34/181336534.db2.gz QRTJNKVYYLUNSP-UHFFFAOYSA-N 0 0 322.411 2.899 10 0 DFAERN CCN(CC)C(=S)NC(=O)COc1ccc2ccccc2c1 ZINC000006416139 181338909 /nfs/dbraw/zinc/33/89/09/181338909.db2.gz WLAAPEPUFDBAJC-UHFFFAOYSA-N 0 0 316.426 2.962 10 0 DFAERN CCc1c(=O)nc2n(c1Cc1ccccc1)[C@H](OC)CS2 ZINC000006425314 181340107 /nfs/dbraw/zinc/34/01/07/181340107.db2.gz VRBULHOOOOBZMQ-CQSZACIVSA-N 0 0 302.399 2.647 10 0 DFAERN Cc1ccc(NC(=O)CN2C(=O)CC3(CCCC3)CC2=O)cc1 ZINC000006479243 181344166 /nfs/dbraw/zinc/34/41/66/181344166.db2.gz DWUXCLLWPLSDBX-UHFFFAOYSA-N 0 0 314.385 2.643 10 0 DFAERN [NH3+][C@@H](c1csc(I)c1)C1=CCCO1 ZINC000168412146 398996351 /nfs/dbraw/zinc/99/63/51/398996351.db2.gz UDNXVTBYSYEHKY-VIFPVBQESA-N 0 0 307.156 2.657 10 0 DFAERN O=C(Nc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCO2 ZINC000006535719 181351864 /nfs/dbraw/zinc/35/18/64/181351864.db2.gz SDOSBDHSFUOQPQ-UHFFFAOYSA-N 0 0 309.281 2.718 10 0 DFAERN C[C@H](CNC(=O)c1cnc(N2CCCC2)nc1)c1ccccc1 ZINC000006772767 181385934 /nfs/dbraw/zinc/38/59/34/181385934.db2.gz RYFFTIOITFMGQR-CQSZACIVSA-N 0 0 310.401 2.610 10 0 DFAERN COc1ccccc1CNC(=O)c1c(C)[nH]c(C(C)=O)c1C ZINC000006818832 181395075 /nfs/dbraw/zinc/39/50/75/181395075.db2.gz RDGGKSZZFFHYOG-UHFFFAOYSA-N 0 0 300.358 2.773 10 0 DFAERN COc1cc2c(cc1C)S(=O)C(C(=O)OC(C)C)=C2Cl ZINC000091302064 193035082 /nfs/dbraw/zinc/03/50/82/193035082.db2.gz ZFKNXKOIZWOFAN-UHFFFAOYSA-N 0 0 314.790 2.984 10 0 DFAERN CN(CC1CC(O)C1)C(=O)c1ccc(F)c(C(F)(F)F)c1 ZINC000091460524 193059755 /nfs/dbraw/zinc/05/97/55/193059755.db2.gz ZFABHKNLHFOJAN-UHFFFAOYSA-N 0 0 305.271 2.687 10 0 DFAERN CSc1ncccc1C(=O)NC[C@@](C)(O)Cc1ccsc1 ZINC000618257329 399054391 /nfs/dbraw/zinc/05/43/91/399054391.db2.gz VVGPOXXOYYYVTH-HNNXBMFYSA-N 0 0 322.455 2.589 10 0 DFAERN Cc1nn(C)c2nc3c(c(N)c12)C(=O)C[C@@H](c1ccc(F)cc1)C3 ZINC000618257168 399054437 /nfs/dbraw/zinc/05/44/37/399054437.db2.gz TULJWYLIYQXOQQ-NSHDSACASA-N 0 0 324.359 2.911 10 0 DFAERN CO[C@H](CNC(=O)C1CCOCC1)c1cc2ccccc2o1 ZINC000618255811 399053897 /nfs/dbraw/zinc/05/38/97/399053897.db2.gz JFGLDPJFTWVTGH-MRXNPFEDSA-N 0 0 303.358 2.663 10 0 DFAERN Cn1[nH]cc2c(=NC(=O)N[C@@H]3CCCc4ccccc43)ccnc1-2 ZINC000606442791 399071704 /nfs/dbraw/zinc/07/17/04/399071704.db2.gz BPBCJISKGSIJHL-OAHLLOKOSA-N 0 0 321.384 2.541 10 0 DFAERN Cc1nn(C)c2ncc(C=Cc3nc4c(c(=O)[nH]3)CCCC4)cc12 ZINC000606443835 399071814 /nfs/dbraw/zinc/07/18/14/399071814.db2.gz VZNJEAFHPKOIBE-FPLPWBNLSA-N 0 0 321.384 2.822 10 0 DFAERN O=S(=O)(c1ccccc1N[C@H]1CC[C@H](O)CC1)C(F)(F)F ZINC000252701525 202870165 /nfs/dbraw/zinc/87/01/65/202870165.db2.gz DLKIALCIHJLAIO-MGCOHNPYSA-N 0 0 323.336 2.696 10 0 DFAERN CCn1cc([C@H](C)NC(=O)N2C[C@@]3(CCCO3)[C@H]2C(C)C)cn1 ZINC000334070267 284061807 /nfs/dbraw/zinc/06/18/07/284061807.db2.gz GSMGMJYHKRHKPB-LXZKKBNFSA-N 0 0 320.437 2.563 10 0 DFAERN Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCNC[C@@H]1c1cccnc1 ZINC000261896624 203145232 /nfs/dbraw/zinc/14/52/32/203145232.db2.gz GDZDUSVXILUWNN-GBESFXJTSA-N 0 0 321.424 2.667 10 0 DFAERN O=C(c1cc(C(F)(F)F)ccc1F)N1CCCC[C@@H]1CO ZINC000094596750 193382145 /nfs/dbraw/zinc/38/21/45/193382145.db2.gz SGXYWKCEGDSEPQ-SNVBAGLBSA-N 0 0 305.271 2.832 10 0 DFAERN Cc1ccc(N(C)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nn1 ZINC000095074149 193416790 /nfs/dbraw/zinc/41/67/90/193416790.db2.gz PEGPYRJCANLISV-ZDUSSCGKSA-N 0 0 306.410 2.621 10 0 DFAERN FC(F)Oc1ccc(Br)cc1CNC1COC1 ZINC000094709936 193393226 /nfs/dbraw/zinc/39/32/26/193393226.db2.gz VKZZLIXWLOXKOZ-UHFFFAOYSA-N 0 0 308.122 2.539 10 0 DFAERN CC[C@@H](C)C(=O)Nc1ccc2c(c1)C(=O)N(CC(C)C)C2=O ZINC000008215075 181535850 /nfs/dbraw/zinc/53/58/50/181535850.db2.gz LCVXZCYBFVETSV-LLVKDONJSA-N 0 0 302.374 2.923 10 0 DFAERN COc1cccc2cc(C(=O)Nc3sccc3C(N)=O)oc21 ZINC000008960630 181593376 /nfs/dbraw/zinc/59/33/76/181593376.db2.gz CAOOWJHHLFHIBW-UHFFFAOYSA-N 0 0 316.338 2.854 10 0 DFAERN C[C@@H]1CCc2c(sc(N)c2C(=O)NCc2ccncc2)C1 ZINC000009239760 181610139 /nfs/dbraw/zinc/61/01/39/181610139.db2.gz ILUVSKVSWGSUOB-SNVBAGLBSA-N 0 0 301.415 2.780 10 0 DFAERN O=C(NC[C@H]1CN(c2ccccc2)C(=O)O1)c1ccc(F)cc1 ZINC000009067644 181600376 /nfs/dbraw/zinc/60/03/76/181600376.db2.gz BPRIIJAVWFNVLF-HNNXBMFYSA-N 0 0 314.316 2.581 10 0 DFAERN CCN[C@](C)(C(=O)OC)c1ccc(F)c(Br)c1 ZINC000061689268 399162100 /nfs/dbraw/zinc/16/21/00/399162100.db2.gz JVMCZOOUIPTSBC-LBPRGKRZSA-N 0 0 304.159 2.586 10 0 DFAERN CCc1s/c(=N\c2ccc(O)cc2)n(C(C)=O)c1OC(C)=O ZINC000011638165 181696845 /nfs/dbraw/zinc/69/68/45/181696845.db2.gz SSUOXRYFVYKRLZ-NXVVXOECSA-N 0 0 320.370 2.635 10 0 DFAERN NS(=O)(=O)Oc1ccc2c(c1)CC[C@@H](C1CCCCC1)O2 ZINC000013491357 181856215 /nfs/dbraw/zinc/85/62/15/181856215.db2.gz BRXDSFPURDLNJC-AWEZNQCLSA-N 0 0 311.403 2.543 10 0 DFAERN O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)Nc1ccccc1 ZINC000013808018 181899994 /nfs/dbraw/zinc/89/99/94/181899994.db2.gz GXAGCVPKBAFCEZ-UHFFFAOYSA-N 0 0 323.327 2.688 10 0 DFAERN O=C(Nc1ccc(F)cc1F)C1CCN(C(=O)C2CC2)CC1 ZINC000015004330 181982092 /nfs/dbraw/zinc/98/20/92/181982092.db2.gz YQKNVTCYJVKTMX-UHFFFAOYSA-N 0 0 308.328 2.552 10 0 DFAERN O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cnc(Cl)c(Cl)c1 ZINC000015540590 182006221 /nfs/dbraw/zinc/00/62/21/182006221.db2.gz YEBHMVSRWJXAAQ-UHFFFAOYSA-N 0 0 323.139 2.810 10 0 DFAERN N[C@@H]1c2cc(Br)ccc2N(Cc2ccccc2)C1=O ZINC000016082917 182032041 /nfs/dbraw/zinc/03/20/41/182032041.db2.gz JTQDYCDRJBPFDY-CQSZACIVSA-N 0 0 317.186 2.996 10 0 DFAERN CCOc1ccc(NC(=S)NCCCOC)cc1OCC ZINC000016282694 182039129 /nfs/dbraw/zinc/03/91/29/182039129.db2.gz LAECMFOQUAQXQO-UHFFFAOYSA-N 0 0 312.435 2.807 10 0 DFAERN Cc1ccc(N[C@@H]2CC(=O)N(c3ccc(O)cc3)C2=O)c(C)c1 ZINC000016901634 182062991 /nfs/dbraw/zinc/06/29/91/182062991.db2.gz QBDJQXORISEGFG-MRXNPFEDSA-N 0 0 310.353 2.753 10 0 DFAERN CC(=O)Nc1nc(C=O)c(CCCCc2ccccc2)c(=O)[nH]1 ZINC000017039612 182070531 /nfs/dbraw/zinc/07/05/31/182070531.db2.gz NSUGYBILZBKQMF-UHFFFAOYSA-N 0 0 313.357 2.519 10 0 DFAERN Cc1cc(O)ccc1N1C(=O)C[C@@H](Nc2ccccc2F)C1=O ZINC000016901770 182063996 /nfs/dbraw/zinc/06/39/96/182063996.db2.gz HWFHRVYRSPLFFH-CQSZACIVSA-N 0 0 314.316 2.584 10 0 DFAERN CCn1c(SCC(=O)OC)nnc1-c1c[nH]c2ccccc21 ZINC000018043998 182090404 /nfs/dbraw/zinc/09/04/04/182090404.db2.gz LCSXFBYDTKEYKK-UHFFFAOYSA-N 0 0 316.386 2.711 10 0 DFAERN C[C@H](Sc1nccn1C)C(=O)Nc1ccc(Cl)cc1N ZINC000019232126 182110208 /nfs/dbraw/zinc/11/02/08/182110208.db2.gz RSJAIEKAIDSUDZ-QMMMGPOBSA-N 0 0 310.810 2.775 10 0 DFAERN COC(=O)Cc1ccc2c(c1)CCc1ccccc1[S@]2=O ZINC000081192114 399215813 /nfs/dbraw/zinc/21/58/13/399215813.db2.gz NZIALXYDGBSFQV-NRFANRHFSA-N 0 0 300.379 2.667 10 0 DFAERN Cc1ccc(CN2CN=C(Nc3nc4ccccc4o3)NC2)cc1 ZINC000019320607 182115174 /nfs/dbraw/zinc/11/51/74/182115174.db2.gz OIQAQYCCFWOIRB-UHFFFAOYSA-N 0 0 321.384 2.925 10 0 DFAERN O=S(=O)(Nc1ccc(CCO)cc1)c1cccc(Cl)c1 ZINC000019781537 182147581 /nfs/dbraw/zinc/14/75/81/182147581.db2.gz XCTBYBFIVOOPNV-UHFFFAOYSA-N 0 0 311.790 2.676 10 0 DFAERN NC(=O)c1cccc(Oc2ccc(Br)cc2N)c1 ZINC000019845894 182156489 /nfs/dbraw/zinc/15/64/89/182156489.db2.gz DLNPRTGGCLCOPZ-UHFFFAOYSA-N 0 0 307.147 2.923 10 0 DFAERN COc1ccccc1OCC(=O)Nc1cc(Cl)ccc1N ZINC000019988560 182174613 /nfs/dbraw/zinc/17/46/13/182174613.db2.gz XGSKWFOYXZWSAE-UHFFFAOYSA-N 0 0 306.749 2.948 10 0 DFAERN Nc1cc(NC(=O)CCN2CCCCCC2=O)ccc1Cl ZINC000019987195 182174697 /nfs/dbraw/zinc/17/46/97/182174697.db2.gz HFDDBLNXFDBEDL-UHFFFAOYSA-N 0 0 309.797 2.653 10 0 DFAERN O=S1(=O)CC[C@@H](Nc2ccc(Cl)cc2C(F)(F)F)C1 ZINC000020007306 182177273 /nfs/dbraw/zinc/17/72/73/182177273.db2.gz KMOHAMRMXZNLSN-MRVPVSSYSA-N 0 0 313.728 2.958 10 0 DFAERN COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(N)cc1 ZINC000020023284 182179533 /nfs/dbraw/zinc/17/95/33/182179533.db2.gz YDEXVPASRWJNGD-UHFFFAOYSA-N 0 0 312.778 2.732 10 0 DFAERN CNC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2C)cc1 ZINC000020120042 182189148 /nfs/dbraw/zinc/18/91/48/182189148.db2.gz YGBJBQLVICMLAD-CYBMUJFWSA-N 0 0 312.369 2.761 10 0 DFAERN Nc1ccc2c(c1)N(C(=O)COc1ccc(Cl)cc1)CC2 ZINC000020182697 182195023 /nfs/dbraw/zinc/19/50/23/182195023.db2.gz DVKAIPLBHPDIJI-UHFFFAOYSA-N 0 0 302.761 2.890 10 0 DFAERN CN(C(=O)c1cc(Br)cn1C)c1ccc(O)cc1 ZINC000020214127 182198144 /nfs/dbraw/zinc/19/81/44/182198144.db2.gz YLOFHMXYORQPMO-UHFFFAOYSA-N 0 0 309.163 2.770 10 0 DFAERN Nc1ccc2c(c1)C(=O)N(c1cccc(Br)c1)C2=O ZINC000020244143 182200355 /nfs/dbraw/zinc/20/03/55/182200355.db2.gz RGXIOMQUFXVFTR-UHFFFAOYSA-N 0 0 317.142 2.832 10 0 DFAERN CCOC(=O)Cc1nc(-c2cc(OC)ccc2OC)cs1 ZINC000020311616 182205532 /nfs/dbraw/zinc/20/55/32/182205532.db2.gz XAFOGTVQZIVDHN-UHFFFAOYSA-N 0 0 307.371 2.933 10 0 DFAERN Cc1c(C(=O)OCC(C)C)sc2nc(C)nc(NCCO)c12 ZINC000020326015 182207948 /nfs/dbraw/zinc/20/79/48/182207948.db2.gz TZBCVFLIQUCICY-UHFFFAOYSA-N 0 0 323.418 2.525 10 0 DFAERN CCC(CC)NC(=O)[C@H]1CC(=O)N(c2cc(C)cc(C)c2)C1 ZINC000020373615 182213184 /nfs/dbraw/zinc/21/31/84/182213184.db2.gz YJXQPMLOCMFMHR-AWEZNQCLSA-N 0 0 302.418 2.961 10 0 DFAERN CCCNC(=O)[C@@H](C)Nc1ccc(F)cc1Br ZINC000020430776 182216408 /nfs/dbraw/zinc/21/64/08/182216408.db2.gz ZNJZIIYSPYOXMQ-MRVPVSSYSA-N 0 0 303.175 2.915 10 0 DFAERN C[C@@H](C(=O)Nc1nc2ccc(N)cc2s1)N1CCCCC1 ZINC000020561117 182232220 /nfs/dbraw/zinc/23/22/20/182232220.db2.gz HOFARKWNVQGOBI-JTQLQIEISA-N 0 0 304.419 2.691 10 0 DFAERN Nc1cc(Br)ccc1N1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000020521026 182226346 /nfs/dbraw/zinc/22/63/46/182226346.db2.gz NEQCMDYEGSGMED-NXEZZACHSA-N 0 0 323.190 2.711 10 0 DFAERN C[C@@H](Sc1nccn1C)C(=O)Nc1cc(Cl)ccc1N ZINC000020549744 182230231 /nfs/dbraw/zinc/23/02/31/182230231.db2.gz XQROZRFYJOMXBG-MRVPVSSYSA-N 0 0 310.810 2.775 10 0 DFAERN C[C@H](OC[C@@H]1CCCCO1)C(=O)Nc1ccc(Cl)cc1N ZINC000020553647 182230696 /nfs/dbraw/zinc/23/06/96/182230696.db2.gz YFJMYFOGGBKPNQ-JQWIXIFHSA-N 0 0 312.797 2.835 10 0 DFAERN O=c1cc(N2CCCCC2)cnn1Cc1cc(F)c(F)cc1F ZINC000020821486 182248051 /nfs/dbraw/zinc/24/80/51/182248051.db2.gz BCKWAXCZMCNIKK-UHFFFAOYSA-N 0 0 323.318 2.699 10 0 DFAERN CCN1C(=O)c2ccc(C(=O)Nc3cc(C)ccc3O)cc2C1=O ZINC000020984004 182256468 /nfs/dbraw/zinc/25/64/68/182256468.db2.gz RQTFAJXQBHEBEV-UHFFFAOYSA-N 0 0 324.336 2.569 10 0 DFAERN CCCCNC(=O)c1ccc2c(c1)C(=O)N(C(C)(C)C)C2=O ZINC000020981595 182256923 /nfs/dbraw/zinc/25/69/23/182256923.db2.gz PUBRSAOWNGKWQY-UHFFFAOYSA-N 0 0 302.374 2.611 10 0 DFAERN Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)c(Cl)c1 ZINC000021506650 182275624 /nfs/dbraw/zinc/27/56/24/182275624.db2.gz CJASLRNQFDVXPL-UHFFFAOYSA-N 0 0 300.742 2.862 10 0 DFAERN Cc1cc(NC(=O)[C@H]2CCCO2)ccc1C(=O)NC(C)(C)C ZINC000021145083 182266972 /nfs/dbraw/zinc/26/69/72/182266972.db2.gz VPYBDOWFVHZVHN-CQSZACIVSA-N 0 0 304.390 2.641 10 0 DFAERN CS(=O)(=O)c1ccc([C@H](N)c2cc3ccccc3o2)cc1 ZINC000021950302 182299682 /nfs/dbraw/zinc/29/96/82/182299682.db2.gz FZOXMGXNPVQQSK-INIZCTEOSA-N 0 0 301.367 2.884 10 0 DFAERN Cc1scc2nc(C(=O)NC3CCCC3)nc(N(C)C)c12 ZINC000065283469 399240473 /nfs/dbraw/zinc/24/04/73/399240473.db2.gz YNIDSFYNFGOHDO-UHFFFAOYSA-N 0 0 304.419 2.738 10 0 DFAERN O=C(Cc1ccsc1)N1CCC(c2nnc(C3CC3)[nH]2)CC1 ZINC000065287451 399240687 /nfs/dbraw/zinc/24/06/87/399240687.db2.gz PCPVYGKBTXCOHC-UHFFFAOYSA-N 0 0 316.430 2.692 10 0 DFAERN Cc1cnc(NC(=O)[C@@H](C)n2cc(Br)cn2)s1 ZINC000028224461 182512401 /nfs/dbraw/zinc/51/24/01/182512401.db2.gz VBSDRHLOBIITGJ-SSDOTTSWSA-N 0 0 315.196 2.610 10 0 DFAERN Cc1cc(Br)ccc1NC1CCS(=O)(=O)CC1 ZINC000035652120 182784134 /nfs/dbraw/zinc/78/41/34/182784134.db2.gz HBWBPIYDGOEHRD-UHFFFAOYSA-N 0 0 318.236 2.747 10 0 DFAERN Cc1n[nH]cc1CNc1cc2c(cc1Br)OCCO2 ZINC000037413406 182890019 /nfs/dbraw/zinc/89/00/19/182890019.db2.gz OVLXLFIEQGQWIT-UHFFFAOYSA-N 0 0 324.178 2.864 10 0 DFAERN Cc1noc(CNCc2ccc(F)c(Br)c2)n1 ZINC000038034466 182974464 /nfs/dbraw/zinc/97/44/64/182974464.db2.gz LOZBNESPURYUDJ-UHFFFAOYSA-N 0 0 300.131 2.569 10 0 DFAERN Cc1ccccc1NC(=O)C(C)(C)NC(=O)c1ccccc1O ZINC000038806912 183010049 /nfs/dbraw/zinc/01/00/49/183010049.db2.gz HVJDBMFKLZWUBW-UHFFFAOYSA-N 0 0 312.369 2.848 10 0 DFAERN COc1ccc([C@@H]2OC(=O)c3c2cccc3OC)c(OC)c1 ZINC000038861609 183012010 /nfs/dbraw/zinc/01/20/10/183012010.db2.gz HXQLCEYDWVQIBB-INIZCTEOSA-N 0 0 300.310 2.972 10 0 DFAERN O=C(Cn1ccc(=O)c2cccc(F)c21)Nc1ccccc1F ZINC000039963421 183024859 /nfs/dbraw/zinc/02/48/59/183024859.db2.gz XLWBZVFCMFCVSE-UHFFFAOYSA-N 0 0 314.291 2.918 10 0 DFAERN COCc1nc2ccccc2n1CC(=O)N(C(C)C)C(C)C ZINC000040232116 183048730 /nfs/dbraw/zinc/04/87/30/183048730.db2.gz AYFOAQBGKMRFHC-UHFFFAOYSA-N 0 0 303.406 2.828 10 0 DFAERN COCc1nc2ccccc2n1CC(=O)Nc1ccc(F)cc1 ZINC000040296027 183052933 /nfs/dbraw/zinc/05/29/33/183052933.db2.gz PYGNSRXCCHZLLS-UHFFFAOYSA-N 0 0 313.332 2.961 10 0 DFAERN C[C@@H](NS(=O)(=O)c1cccnc1Cl)c1ccc(F)cc1 ZINC000040429891 183065988 /nfs/dbraw/zinc/06/59/88/183065988.db2.gz LCJZKOAURSYHFQ-SECBINFHSA-N 0 0 314.769 2.914 10 0 DFAERN CNc1ncnc(N(Cc2ccccc2)c2ccccn2)c1N ZINC000040707104 183121255 /nfs/dbraw/zinc/12/12/55/183121255.db2.gz OYOABANLRHLMBB-UHFFFAOYSA-N 0 0 306.373 2.834 10 0 DFAERN Nc1c(NCc2cccnc2)[nH]cnc1=NNc1ccccc1 ZINC000040686547 183117786 /nfs/dbraw/zinc/11/77/86/183117786.db2.gz IVACJDLWYGKLCQ-UHFFFAOYSA-N 0 0 307.361 2.505 10 0 DFAERN CCCNc1ncnc(Nc2ccc(Br)cn2)c1N ZINC000040707756 183120941 /nfs/dbraw/zinc/12/09/41/183120941.db2.gz MZUNOGWAXZEQFO-UHFFFAOYSA-N 0 0 323.198 2.782 10 0 DFAERN CNc1ncnc(Nc2ccc(Br)cc2F)c1N ZINC000040707080 183121002 /nfs/dbraw/zinc/12/10/02/183121002.db2.gz RNMZOVYOPBKFLI-UHFFFAOYSA-N 0 0 312.146 2.746 10 0 DFAERN Nc1c(Nc2ccc(F)cc2)ncnc1-n1nnc2ccccc21 ZINC000040782546 183133778 /nfs/dbraw/zinc/13/37/78/183133778.db2.gz KNTQPYCIFLXLFL-UHFFFAOYSA-N 0 0 321.319 2.675 10 0 DFAERN Cc1cc(C)n(-c2ncnc(NCc3ccc(C)cc3)c2N)n1 ZINC000040783833 183134105 /nfs/dbraw/zinc/13/41/05/183134105.db2.gz GPIKTGRLPRPAAZ-UHFFFAOYSA-N 0 0 308.389 2.782 10 0 DFAERN Cc1ccc2cccc(Nc3ncnc(-n4ccnc4)c3N)c2n1 ZINC000040758814 183130264 /nfs/dbraw/zinc/13/02/64/183130264.db2.gz WQTHBHXQGPTGFO-UHFFFAOYSA-N 0 0 317.356 2.845 10 0 DFAERN COc1ccc(Oc2ncnc(Nc3cccnc3)c2N)cc1 ZINC000040759888 183130463 /nfs/dbraw/zinc/13/04/63/183130463.db2.gz MYBIFXDXHWXLMC-UHFFFAOYSA-N 0 0 309.329 2.998 10 0 DFAERN COC(=O)c1cccc(NC(=S)NC(=O)C2CCCCC2)c1 ZINC000040898748 183146972 /nfs/dbraw/zinc/14/69/72/183146972.db2.gz NABBHWHVKSEYJD-UHFFFAOYSA-N 0 0 320.414 2.867 10 0 DFAERN COc1ccc(Cl)cc1Cn1c2ccc(N)cc2oc1=O ZINC000041084904 183163970 /nfs/dbraw/zinc/16/39/70/183163970.db2.gz FMWYYAHAIKOUFU-UHFFFAOYSA-N 0 0 304.733 2.887 10 0 DFAERN COCC[NH2+][C@](C)(C(=O)[O-])c1cc(F)c(Cl)cc1Cl ZINC000041735537 183218582 /nfs/dbraw/zinc/21/85/82/183218582.db2.gz YUFQFNUDCJILQV-LBPRGKRZSA-N 0 0 310.152 2.668 10 0 DFAERN Nc1cccc(C(=O)NCc2ccc(Br)cc2)c1 ZINC000042237535 183245914 /nfs/dbraw/zinc/24/59/14/183245914.db2.gz KBKLZVSOSMYSFM-UHFFFAOYSA-N 0 0 305.175 2.961 10 0 DFAERN O=C(c1cc(Cl)nc(Cl)c1)N1CCO[C@@H]2CCC[C@H]21 ZINC000042295694 183251136 /nfs/dbraw/zinc/25/11/36/183251136.db2.gz JXLALRIFVYXSAQ-NXEZZACHSA-N 0 0 301.173 2.782 10 0 DFAERN COCCCN(CCOC)CC(=O)c1ccc(Cl)s1 ZINC000042423600 183268321 /nfs/dbraw/zinc/26/83/21/183268321.db2.gz PEYMRJVJAGZHKV-UHFFFAOYSA-N 0 0 305.827 2.569 10 0 DFAERN CC[C@@H](C)N(CCOC)C(=O)c1cc(Br)cn1C ZINC000042592358 183288647 /nfs/dbraw/zinc/28/86/47/183288647.db2.gz RDHFFCHSVAVRKI-SNVBAGLBSA-N 0 0 317.227 2.675 10 0 DFAERN CC[C@@H](C)N(CCOC)c1nc(Cl)c(C(=O)OC)s1 ZINC000042597090 183289416 /nfs/dbraw/zinc/28/94/16/183289416.db2.gz JPKUIDULYYUORP-MRVPVSSYSA-N 0 0 306.815 2.834 10 0 DFAERN Cc1ccc2nc(Cn3cnc4ccc(F)cc4c3=O)cn2c1 ZINC000043102997 183338561 /nfs/dbraw/zinc/33/85/61/183338561.db2.gz YZHQPUVJXVWETR-UHFFFAOYSA-N 0 0 308.316 2.540 10 0 DFAERN CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c1ccnc2N ZINC000043208063 183344568 /nfs/dbraw/zinc/34/45/68/183344568.db2.gz PPSAUHSRDQEENK-UHFFFAOYSA-N 0 0 308.345 2.985 10 0 DFAERN CCc1cc2c(ncnc2NC[C@H]2CN(C3CC3)CCO2)s1 ZINC000106369836 194202062 /nfs/dbraw/zinc/20/20/62/194202062.db2.gz ZSXBBFHLRKBQKN-LBPRGKRZSA-N 0 0 318.446 2.529 10 0 DFAERN Nc1cnccc1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000050472259 183787447 /nfs/dbraw/zinc/78/74/47/183787447.db2.gz LUJYDOUJZDZXQH-UHFFFAOYSA-N 0 0 317.197 2.945 10 0 DFAERN Cc1nn([C@H](C)C(=O)N2CCCCC2)c(C)c1Br ZINC000050594375 183790193 /nfs/dbraw/zinc/79/01/93/183790193.db2.gz CGMMTWZZQWOXOW-LLVKDONJSA-N 0 0 314.227 2.836 10 0 DFAERN Cc1nn([C@H](C)C(=O)NCC(C)C)c(C)c1Br ZINC000050594215 183790008 /nfs/dbraw/zinc/79/00/08/183790008.db2.gz KJZPUVYNRWTELA-SNVBAGLBSA-N 0 0 302.216 2.596 10 0 DFAERN CCC(CC)N(C)C(=O)c1cc(Br)cnc1N ZINC000050703317 183800831 /nfs/dbraw/zinc/80/08/31/183800831.db2.gz GODURBIBOXCYAO-UHFFFAOYSA-N 0 0 300.200 2.687 10 0 DFAERN NNc1ccccc1C(=O)NCc1cccc(Br)c1 ZINC000051125731 183816767 /nfs/dbraw/zinc/81/67/67/183816767.db2.gz YNOVHBRFDZWHHE-UHFFFAOYSA-N 0 0 320.190 2.665 10 0 DFAERN COCc1cc(N)nc(-c2cc(Br)ccc2OC)n1 ZINC000051697848 183834444 /nfs/dbraw/zinc/83/44/44/183834444.db2.gz YAUOCRLSIAGIIL-UHFFFAOYSA-N 0 0 324.178 2.643 10 0 DFAERN CCOc1ccccc1CNc1nc(C(F)(F)F)cc(=O)[nH]1 ZINC000057342671 184034214 /nfs/dbraw/zinc/03/42/14/184034214.db2.gz YNYZGMDHXPLDHB-UHFFFAOYSA-N 0 0 313.279 2.800 10 0 DFAERN COCc1cc(=O)[nH]c(NCc2ccc(C(F)(F)F)cc2)n1 ZINC000057343282 184034291 /nfs/dbraw/zinc/03/42/91/184034291.db2.gz BAFXJYZWYACQEX-UHFFFAOYSA-N 0 0 313.279 2.547 10 0 DFAERN Cc1cnc(CNCc2cc(F)ccc2Br)cn1 ZINC000061321283 184168312 /nfs/dbraw/zinc/16/83/12/184168312.db2.gz KEJAFHDCECRQRZ-UHFFFAOYSA-N 0 0 310.170 2.976 10 0 DFAERN Nc1ccc(NC(=O)Cc2cccc(Br)c2)cn1 ZINC000061680194 184181723 /nfs/dbraw/zinc/18/17/23/184181723.db2.gz YKHQUHKXSSGQPE-UHFFFAOYSA-N 0 0 306.163 2.608 10 0 DFAERN CCn1cc(Br)cc1C(=O)Nc1ccc(N)nc1 ZINC000061680603 184182350 /nfs/dbraw/zinc/18/23/50/184182350.db2.gz HWLATIZLNIMVNN-UHFFFAOYSA-N 0 0 309.167 2.500 10 0 DFAERN CCCN[C@](C)(C(=O)OC)c1ccc(F)c(Br)c1 ZINC000061689289 184182780 /nfs/dbraw/zinc/18/27/80/184182780.db2.gz DJOMVHJOYOBTQV-ZDUSSCGKSA-N 0 0 318.186 2.976 10 0 DFAERN O=S(=O)(c1ccccc1Cl)N1CCNCc2ccccc21 ZINC000062818653 184254192 /nfs/dbraw/zinc/25/41/92/184254192.db2.gz CBYHCNLCONFKBU-UHFFFAOYSA-N 0 0 322.817 2.639 10 0 DFAERN CC(C)C[C@H]([NH2+]Cc1ccc(O)c(Br)c1)C(=O)[O-] ZINC000062702782 184248028 /nfs/dbraw/zinc/24/80/28/184248028.db2.gz CFBQCHITDWWGPX-NSHDSACASA-N 0 0 316.195 2.744 10 0 DFAERN CCOc1ccccc1C(=O)N1CC[C@H](Nc2cccnc2)C1 ZINC000065267734 184319507 /nfs/dbraw/zinc/31/95/07/184319507.db2.gz QIEIQNNAKWKXAH-HNNXBMFYSA-N 0 0 311.385 2.807 10 0 DFAERN COc1ccc(-n2c(=O)[nH]nc2-c2sccc2C)cc1OC ZINC000065384052 184332347 /nfs/dbraw/zinc/33/23/47/184332347.db2.gz YMALJPBOVNSOFQ-UHFFFAOYSA-N 0 0 317.370 2.615 10 0 DFAERN C[C@H](C(=O)NCc1cnc2c(c1)CCC2)n1cnc2ccccc21 ZINC000065382881 184332735 /nfs/dbraw/zinc/33/27/35/184332735.db2.gz VJJPSJSCMDFLIB-CYBMUJFWSA-N 0 0 320.396 2.797 10 0 DFAERN O=C1C[C@H](c2ccc3c(c2)OCCO3)c2cc3c[nH]nc3cc2N1 ZINC000065407431 184339235 /nfs/dbraw/zinc/33/92/35/184339235.db2.gz HKLFRVOKNMVYOA-GFCCVEGCSA-N 0 0 321.336 2.808 10 0 DFAERN c1cn(-c2ccccc2)nc1CN1CCC(c2cn[nH]c2)CC1 ZINC000065467148 184350373 /nfs/dbraw/zinc/35/03/73/184350373.db2.gz REWYWMULKQTNQK-UHFFFAOYSA-N 0 0 307.401 2.975 10 0 DFAERN CC(C)(C)OC(=O)Nc1ccc([C@@H]2CCN(C(N)=O)C2)cc1 ZINC000616612515 399489625 /nfs/dbraw/zinc/48/96/25/399489625.db2.gz UWISVKLPAWZISW-GFCCVEGCSA-N 0 0 305.378 2.902 10 0 DFAERN Cc1csc(S[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)n1 ZINC000616581392 399486490 /nfs/dbraw/zinc/48/64/90/399486490.db2.gz PQQKTPHZDNXFTD-NXEZZACHSA-N 0 0 316.448 2.524 10 0 DFAERN CC(C)Oc1cccc([C@@H]2[C@@H](O)CCC(=O)N2CC2CC2)c1 ZINC000616579078 399486669 /nfs/dbraw/zinc/48/66/69/399486669.db2.gz PHSWZWYVEKRGNE-FUHWJXTLSA-N 0 0 303.402 2.908 10 0 DFAERN OCCN1CC[C@H](c2ccc3ccnnc3c2)c2ccccc21 ZINC000616588430 399486930 /nfs/dbraw/zinc/48/69/30/399486930.db2.gz AOLQGFKVQYNLLL-MRXNPFEDSA-N 0 0 305.381 2.964 10 0 DFAERN CC(=O)Nc1ccccc1[C@H]1CNc2ccccc2N1CCO ZINC000616584268 399487069 /nfs/dbraw/zinc/48/70/69/399487069.db2.gz KAGDCSCKHCZPJW-GOSISDBHSA-N 0 0 311.385 2.611 10 0 DFAERN NC(=O)N1CCc2ccccc2[C@@H]1c1cc2ccccc2nn1 ZINC000616584395 399487331 /nfs/dbraw/zinc/48/73/31/399487331.db2.gz JAJAHTIAHRIJPK-QGZVFWFLSA-N 0 0 304.353 2.656 10 0 DFAERN Nc1cccc([C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c1 ZINC000616609067 399489677 /nfs/dbraw/zinc/48/96/77/399489677.db2.gz LIRKMAGZGGWZJS-OAHLLOKOSA-N 0 0 316.426 2.837 10 0 DFAERN CCOC(=O)N1CCCOC[C@@H]1c1ccccc1NC(C)=O ZINC000616599617 399488286 /nfs/dbraw/zinc/48/82/86/399488286.db2.gz MFMRSWKGTGOBTI-OAHLLOKOSA-N 0 0 306.362 2.565 10 0 DFAERN CS(=O)(=O)N1CCC[C@@H](c2cccc3ncccc32)CC1 ZINC000616601545 399488533 /nfs/dbraw/zinc/48/85/33/399488533.db2.gz MEZQCMQYHHKLSF-CYBMUJFWSA-N 0 0 304.415 2.764 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1S(=O)(=O)c1ccccc1 ZINC000616608132 399489109 /nfs/dbraw/zinc/48/91/09/399489109.db2.gz YFXHSGGKAJHHCH-CYBMUJFWSA-N 0 0 311.403 2.817 10 0 DFAERN CN(C(=O)OC(C)(C)C)c1cccc([C@H]2CCN(C(N)=O)C2)c1 ZINC000616610824 399489221 /nfs/dbraw/zinc/48/92/21/399489221.db2.gz FVUXYGSJLFYYJJ-ZDUSSCGKSA-N 0 0 319.405 2.926 10 0 DFAERN CS(=O)(=O)N1CCC[C@H](c2cc3ccccc3cn2)CC1 ZINC000616630101 399491791 /nfs/dbraw/zinc/49/17/91/399491791.db2.gz LJXXFKBJYSOMKL-ZDUSSCGKSA-N 0 0 304.415 2.764 10 0 DFAERN CCOC(=O)N1CCCCC[C@H]1CNC(=O)OC(C)(C)C ZINC000616621251 399489991 /nfs/dbraw/zinc/48/99/91/399489991.db2.gz LURVYLWJPNZYIW-LBPRGKRZSA-N 0 0 300.399 2.912 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCC[C@H]1c1ncccn1 ZINC000616616420 399490136 /nfs/dbraw/zinc/49/01/36/399490136.db2.gz NOVRUXDMSGOSSF-ZDUSSCGKSA-N 0 0 306.410 2.528 10 0 DFAERN CCOC(=O)N1CCC[C@H](CCNC(=O)OC(C)(C)C)C1 ZINC000616617240 399490160 /nfs/dbraw/zinc/49/01/60/399490160.db2.gz KGRKYVZPBXRNLL-GFCCVEGCSA-N 0 0 300.399 2.770 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@H]1c1ccc(CCO)cc1 ZINC000616639569 399493252 /nfs/dbraw/zinc/49/32/52/399493252.db2.gz PIXBKRNSYHGFHC-HNNXBMFYSA-N 0 0 307.390 2.530 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@@H]1c1ccccc1CCO ZINC000616639660 399493327 /nfs/dbraw/zinc/49/33/27/399493327.db2.gz XURDGWWYXRCMHI-OAHLLOKOSA-N 0 0 307.390 2.530 10 0 DFAERN CC(=O)Nc1ccc([C@@H]2COCCN2C(=O)OC(C)(C)C)cc1 ZINC000616638988 399493700 /nfs/dbraw/zinc/49/37/00/399493700.db2.gz JXMFWQQKSCVDAF-HNNXBMFYSA-N 0 0 320.389 2.953 10 0 DFAERN CC(C)(C)OC(=O)N1CCNC[C@H]1c1cc2ccccc2nn1 ZINC000616635617 399493811 /nfs/dbraw/zinc/49/38/11/399493811.db2.gz IVULBQFVJGWFMC-HNNXBMFYSA-N 0 0 314.389 2.511 10 0 DFAERN CC(C)(C)OC(=O)N1CCCO[C@H](c2ccccc2CCO)C1 ZINC000616651988 399495202 /nfs/dbraw/zinc/49/52/02/399495202.db2.gz HPZFUTSEJKTKCY-INIZCTEOSA-N 0 0 321.417 2.920 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@@H](c2cccc(CO)c2)CC1 ZINC000616662505 399496018 /nfs/dbraw/zinc/49/60/18/399496018.db2.gz JWDCAHRQXBFOFN-OAHLLOKOSA-N 0 0 307.390 2.877 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@H](c2cccc(CCO)c2)CC1 ZINC000616664937 399496304 /nfs/dbraw/zinc/49/63/04/399496304.db2.gz XLQXITHJHQJQMC-INIZCTEOSA-N 0 0 321.417 2.920 10 0 DFAERN CC(=O)N1c2ccccc2CC[C@H]1S(=O)(=O)c1ccccc1 ZINC000616668803 399496335 /nfs/dbraw/zinc/49/63/35/399496335.db2.gz GBICQDTWHVABKG-QGZVFWFLSA-N 0 0 315.394 2.786 10 0 DFAERN CC(=O)Nc1ccc([C@H]2CCN(CCO)c3ccccc32)cc1 ZINC000616674978 399497052 /nfs/dbraw/zinc/49/70/52/399497052.db2.gz HMARVRFIWDHLKX-QGZVFWFLSA-N 0 0 310.397 2.979 10 0 DFAERN OCCN1C[C@H](c2ccc3nnccc3c2)Nc2ccccc21 ZINC000616682569 399498140 /nfs/dbraw/zinc/49/81/40/399498140.db2.gz DFLCTQFAIUZURL-QGZVFWFLSA-N 0 0 306.369 2.595 10 0 DFAERN OCCN1c2ccccc2NC[C@@H]1c1ccc2ccnnc2c1 ZINC000616683836 399498146 /nfs/dbraw/zinc/49/81/46/399498146.db2.gz UOJRLSLPMUTYNM-GOSISDBHSA-N 0 0 306.369 2.595 10 0 DFAERN OCCN1c2ccccc2NC[C@H]1c1cc2ccccc2nn1 ZINC000616682643 399498283 /nfs/dbraw/zinc/49/82/83/399498283.db2.gz ALBWXPDWRZPAEE-SFHVURJKSA-N 0 0 306.369 2.595 10 0 DFAERN OCCN1C[C@H](c2ccc3ccnnc3c2)Nc2ccccc21 ZINC000616683433 399498328 /nfs/dbraw/zinc/49/83/28/399498328.db2.gz GVOJHJHOYBOMPS-QGZVFWFLSA-N 0 0 306.369 2.595 10 0 DFAERN CCOC(=O)N1CCCO[C@@H](c2cccc(NC(C)=O)c2)C1 ZINC000616651288 399494528 /nfs/dbraw/zinc/49/45/28/399494528.db2.gz GKVXTBBNFJXTIO-OAHLLOKOSA-N 0 0 306.362 2.565 10 0 DFAERN CCOC(=O)N1CCOC[C@H](c2ccc3ccccc3n2)C1 ZINC000616658018 399494816 /nfs/dbraw/zinc/49/48/16/399494816.db2.gz HUIFVKGWWPHDAQ-CQSZACIVSA-N 0 0 300.358 2.807 10 0 DFAERN CO[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1 ZINC000616691723 399499896 /nfs/dbraw/zinc/49/98/96/399499896.db2.gz LRIFZZIINCWLBI-INIZCTEOSA-N 0 0 303.383 2.579 10 0 DFAERN CNc1cccc([C@H]2c3ccccc3CCN2S(C)(=O)=O)c1 ZINC000616691705 399499918 /nfs/dbraw/zinc/49/99/18/399499918.db2.gz KDAYYOWEZNCESC-KRWDZBQOSA-N 0 0 316.426 2.635 10 0 DFAERN COC(=O)N1c2ccccc2NC[C@@H]1c1cccc(C(N)=O)c1 ZINC000616685609 399498855 /nfs/dbraw/zinc/49/88/55/399498855.db2.gz RSOZPRGXNDFIIT-OAHLLOKOSA-N 0 0 311.341 2.525 10 0 DFAERN O=C([O-])c1ccc(C[N@H+]2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)cc1 ZINC000262554848 304241452 /nfs/dbraw/zinc/24/14/52/304241452.db2.gz TYBPYGYQSYPINV-BBWFWOEESA-N 0 0 303.402 2.900 10 0 DFAERN Cc1cncc(CNC(=O)N2CCC[C@@H](c3nccs3)C2)c1 ZINC000119652088 195009992 /nfs/dbraw/zinc/00/99/92/195009992.db2.gz PNGMKVZTAKCPAD-CQSZACIVSA-N 0 0 316.430 2.936 10 0 DFAERN Brc1cc(I)cn2ccnc12 ZINC000222534663 257120875 /nfs/dbraw/zinc/12/08/75/257120875.db2.gz JCXIWWQBGYRJEV-UHFFFAOYSA-N 0 0 322.931 2.701 10 0 DFAERN COCCOCOc1ccc(Br)c([C@H]2CO2)c1 ZINC000503971927 257151504 /nfs/dbraw/zinc/15/15/04/257151504.db2.gz RYIZSIYTWRXWAN-GFCCVEGCSA-N 0 0 303.152 2.520 10 0 DFAERN O=S(=O)(c1ccc(O)cc1)c1ccc(Br)cc1 ZINC000001593160 296469274 /nfs/dbraw/zinc/46/92/74/296469274.db2.gz QWJWBOCALGDPED-UHFFFAOYSA-N 0 0 313.172 2.988 10 0 DFAERN Nc1ccc2c(c1)OCC(=O)N2CCOc1ccc(Cl)cc1 ZINC000011757439 134499834 /nfs/dbraw/zinc/49/98/34/134499834.db2.gz FOLWUKAINDNJKM-UHFFFAOYSA-N 0 0 318.760 2.727 10 0 DFAERN Cc1cccc(C(=O)NCCN2c3ccccc3CCC2=O)c1 ZINC000013697271 134515320 /nfs/dbraw/zinc/51/53/20/134515320.db2.gz AWRRAZDIHFAKSZ-UHFFFAOYSA-N 0 0 308.381 2.704 10 0 DFAERN C[C@@H]1C(=O)N(c2ccc(Cl)cc2)CCN1C(=O)C(C)(C)C ZINC000037522562 134702485 /nfs/dbraw/zinc/70/24/85/134702485.db2.gz RQOJHDOEKUNPOP-LLVKDONJSA-N 0 0 308.809 2.950 10 0 DFAERN O=C(N1CCc2ccccc21)N1CCO[C@H](c2cccc(O)c2)C1 ZINC000177885122 145495449 /nfs/dbraw/zinc/49/54/49/145495449.db2.gz PDSABKXQEIVKDB-SFHVURJKSA-N 0 0 324.380 2.948 10 0 DFAERN Cc1noc(-c2ccccc2-c2nc(C3([NH3+])CCCC3)no2)n1 ZINC000261904097 146299157 /nfs/dbraw/zinc/29/91/57/146299157.db2.gz YWGRNKABIRFJNM-UHFFFAOYSA-N 0 0 311.345 2.823 10 0 DFAERN Cc1nc(C)n(Cc2cccc(NCc3cnc(N)s3)c2)n1 ZINC000261993125 146319344 /nfs/dbraw/zinc/31/93/44/146319344.db2.gz MYBLUOVDLJGJHU-UHFFFAOYSA-N 0 0 314.418 2.594 10 0 DFAERN C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCCc2c(N)cccc21 ZINC000262009163 146321482 /nfs/dbraw/zinc/32/14/82/146321482.db2.gz WFVLDUVERPZPSS-CJNGLKHVSA-N 0 0 301.434 2.716 10 0 DFAERN CO[C@@H](C)c1nc(C[N@@H+]2C[C@@H]3CCC[C@@]3(C(=O)[O-])C2)cs1 ZINC000262107975 146333939 /nfs/dbraw/zinc/33/39/39/146333939.db2.gz IHKZNDYMTZVUCZ-ZIBATOQPSA-N 0 0 310.419 2.537 10 0 DFAERN Cc1nc(CN(C)C(=O)N[C@@H]2CCO[C@H](C3CC3)C2)cs1 ZINC000130555075 196090648 /nfs/dbraw/zinc/09/06/48/196090648.db2.gz LKQXUKMFUVOBBE-OCCSQVGLSA-N 0 0 309.435 2.551 10 0 DFAERN O=S(=O)(c1ccc(Cl)cc1)c1ccccc1C1=NCCN1 ZINC000001649577 425585196 /nfs/dbraw/zinc/58/51/96/425585196.db2.gz UXAOKZIATKFSSX-UHFFFAOYSA-N 0 0 320.801 2.523 10 0 DFAERN O=S1(=O)N[C@H](c2ccc(Cl)c(F)c2)Nc2ccccc21 ZINC000004193556 425615935 /nfs/dbraw/zinc/61/59/35/425615935.db2.gz KSQQRWMVKITMFW-CYBMUJFWSA-N 0 0 312.753 2.882 10 0 DFAERN Cc1cc(C)cc(N2C[C@H](C(=O)NCCC(C)C)CC2=O)c1 ZINC000011356018 425708325 /nfs/dbraw/zinc/70/83/25/425708325.db2.gz PMXZQXIVTJNSMR-OAHLLOKOSA-N 0 0 302.418 2.819 10 0 DFAERN COc1ccc(NC(=O)c2cn3c(cccc3C)n2)cc1OC ZINC000015012224 425777570 /nfs/dbraw/zinc/77/75/70/425777570.db2.gz ALURSEKDAHPBDQ-UHFFFAOYSA-N 0 0 311.341 2.912 10 0 DFAERN CN(C(=O)CNC(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000015349191 425781966 /nfs/dbraw/zinc/78/19/66/425781966.db2.gz OFUNIRHREMLNLC-UHFFFAOYSA-N 0 0 302.761 2.733 10 0 DFAERN COc1cc(C=Cc2nc3c(O)cccc3c(=O)[nH]2)cc(OC)c1 ZINC000045817580 425862613 /nfs/dbraw/zinc/86/26/13/425862613.db2.gz XDCRQZZXIDRECR-VOTSOKGWSA-N 0 0 324.336 2.816 10 0 DFAERN COc1ccc(OC)c(CCN2C(=O)c3ccccc3C2=O)c1 ZINC000035077055 425843132 /nfs/dbraw/zinc/84/31/32/425843132.db2.gz UBRSAHBMQOQDSR-UHFFFAOYSA-N 0 0 311.337 2.543 10 0 DFAERN O=C1C[C@H]2CCC[C@@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 ZINC000035280344 425844079 /nfs/dbraw/zinc/84/40/79/425844079.db2.gz FMPDMRNMUZWNDI-TXEJJXNPSA-N 0 0 313.806 2.615 10 0 DFAERN COc1ccc(N2CCN(C(=O)c3ccccc3)[C@@H](C)C2=O)cc1 ZINC000037287896 425847802 /nfs/dbraw/zinc/84/78/02/425847802.db2.gz GGGRSNSVSGGFPN-AWEZNQCLSA-N 0 0 324.380 2.573 10 0 DFAERN CC[C@H](C)NC(=O)[C@@H]1CCN(c2ccc(C)c(Cl)c2)C1=O ZINC000037570824 425848649 /nfs/dbraw/zinc/84/86/49/425848649.db2.gz PQFKLSUXPGBCNF-AAEUAGOBSA-N 0 0 308.809 2.916 10 0 DFAERN CC(C)c1nnc2n1CCN(C(=O)[C@H]1CC13CCCC3)[C@@H]2C ZINC000333041866 268370431 /nfs/dbraw/zinc/37/04/31/268370431.db2.gz JPLMBRDTHIFXCC-CHWSQXEVSA-N 0 0 302.422 2.885 10 0 DFAERN C[C@@H]1C[C@@H](NC(=O)N2CCc3c(F)cccc3C2)c2nccn21 ZINC000333154566 268378364 /nfs/dbraw/zinc/37/83/64/268378364.db2.gz GDGDNLBCQCVIHL-IAQYHMDHSA-N 0 0 314.364 2.796 10 0 DFAERN CCCN(C[C@@H]1CCCCO1)C(=O)c1ccnc2[nH]c(C)nc21 ZINC000333262818 268387262 /nfs/dbraw/zinc/38/72/62/268387262.db2.gz MJCIUXHEDHLBSI-ZDUSSCGKSA-N 0 0 316.405 2.688 10 0 DFAERN Cc1ccc(NC(=O)N[C@H]2CC[C@@H](C(=O)N3CCCC3)C2)s1 ZINC000333308863 268391041 /nfs/dbraw/zinc/39/10/41/268391041.db2.gz UZIDCMSNDFYYJH-OLZOCXBDSA-N 0 0 321.446 2.969 10 0 DFAERN Cc1ccc(CNC(=O)N2C[C@@]3(CCCO3)[C@H]2C(C)C)nc1C ZINC000333575693 268405018 /nfs/dbraw/zinc/40/50/18/268405018.db2.gz JHYAQAXWTIWTBR-AEFFLSMTSA-N 0 0 317.433 2.797 10 0 DFAERN O=C1CCCc2nc(N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc21 ZINC000333573957 268405023 /nfs/dbraw/zinc/40/50/23/268405023.db2.gz QFKDXVWNFWXVPU-ACJLOTCBSA-N 0 0 300.402 2.732 10 0 DFAERN O=C1CCCc2nc(N3CC[C@@]4(O)CCCC[C@H]4C3)ccc21 ZINC000333573970 268405026 /nfs/dbraw/zinc/40/50/26/268405026.db2.gz QFKDXVWNFWXVPU-UGSOOPFHSA-N 0 0 300.402 2.732 10 0 DFAERN CC(C)n1c(-c2cccnc2)nnc1N1CC[C@]2(CCOC2)C1 ZINC000333730116 268413851 /nfs/dbraw/zinc/41/38/51/268413851.db2.gz TWEHZEICODJBJF-KRWDZBQOSA-N 0 0 313.405 2.538 10 0 DFAERN NC(=O)C1CCN(C(=O)Nc2cccc(Cl)c2Cl)CC1 ZINC000165168897 426120569 /nfs/dbraw/zinc/12/05/69/426120569.db2.gz CHJSPVAQKYDBPT-UHFFFAOYSA-N 0 0 316.188 2.723 10 0 DFAERN c1cnn([C@@H]2CCCN(Cc3nc(C4CCCC4)no3)C2)c1 ZINC000152183207 426330916 /nfs/dbraw/zinc/33/09/16/426330916.db2.gz DOCGLUNYXKEOAK-CQSZACIVSA-N 0 0 301.394 2.761 10 0 DFAERN CCOC(=O)COc1cc(N)ccc1NC(=O)OC(C)(C)C ZINC000089194935 426283082 /nfs/dbraw/zinc/28/30/82/426283082.db2.gz QQFIAUWCISZMFM-UHFFFAOYSA-N 0 0 310.350 2.558 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](CNc2nccc(Cl)n2)C1 ZINC000095083867 426363203 /nfs/dbraw/zinc/36/32/03/426363203.db2.gz KILVKCLULDHUNP-SNVBAGLBSA-N 0 0 312.801 2.799 10 0 DFAERN CC(C)(C)OC(=O)N1CCC([S@](=O)c2ccncc2)CC1 ZINC000095083654 426363441 /nfs/dbraw/zinc/36/34/41/426363441.db2.gz YKECDGFIDPMPOJ-NRFANRHFSA-N 0 0 310.419 2.589 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](COc2ccc(Cl)nn2)C1 ZINC000095084014 426363609 /nfs/dbraw/zinc/36/36/09/426363609.db2.gz IWUHZKXWAXUKOG-SNVBAGLBSA-N 0 0 313.785 2.766 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](COc2cc(Cl)ncn2)C1 ZINC000095084044 426364104 /nfs/dbraw/zinc/36/41/04/426364104.db2.gz GLVMGIDAZSJNRC-JTQLQIEISA-N 0 0 313.785 2.766 10 0 DFAERN CC(C)(C)OC(=O)N1CCCC[C@H]1C[S@@](=O)c1ccncc1 ZINC000095086797 426364318 /nfs/dbraw/zinc/36/43/18/426364318.db2.gz LDLCKGPPLDQMFE-XMHCIUCPSA-N 0 0 324.446 2.979 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1COCC(=O)c1ccco1 ZINC000095085929 426364419 /nfs/dbraw/zinc/36/44/19/426364419.db2.gz YYPLPANBGITTBY-GFCCVEGCSA-N 0 0 309.362 2.878 10 0 DFAERN Cc1ccnc([S@@](=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1 ZINC000095090345 426365914 /nfs/dbraw/zinc/36/59/14/426365914.db2.gz YMYGLDLCSFNWRY-WHEQGISXSA-N 0 0 324.446 2.897 10 0 DFAERN COC(=O)c1cn(Cc2ccc(OC)cc2)c2ccccc2c1=O ZINC000095830128 426374959 /nfs/dbraw/zinc/37/49/59/426374959.db2.gz JFLWOQLCBXVMRY-UHFFFAOYSA-N 0 0 323.348 2.845 10 0 DFAERN CC(C)(C)OC(=O)Nc1ccc([C@H](N)C(=O)OC(C)(C)C)nc1 ZINC000096028475 426389288 /nfs/dbraw/zinc/38/92/88/426389288.db2.gz OBRKWOZDXSUDGK-LBPRGKRZSA-N 0 0 323.393 2.770 10 0 DFAERN Cc1nc(CN(C)Cc2nc3oc(C)c(C)c3c(N)n2)cs1 ZINC000154325757 426435618 /nfs/dbraw/zinc/43/56/18/426435618.db2.gz RGKJUPVYIZVSCD-UHFFFAOYSA-N 0 0 317.418 2.819 10 0 DFAERN Cc1nc2ccccn2c1CN1CCOc2ccc(CO)cc2C1 ZINC000097301454 426463416 /nfs/dbraw/zinc/46/34/16/426463416.db2.gz ISJRQKSFGQLOET-UHFFFAOYSA-N 0 0 323.396 2.530 10 0 DFAERN COC(=O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C(=O)OC(C)(C)C ZINC000098089886 426478100 /nfs/dbraw/zinc/47/81/00/426478100.db2.gz OTDKILWMUJUUSV-KGLIPLIRSA-N 0 0 321.373 2.616 10 0 DFAERN C[Si](C)(C)CCOCn1ccnc1I ZINC000196050780 426543098 /nfs/dbraw/zinc/54/30/98/426543098.db2.gz NUNSVSJKGVVWFF-UHFFFAOYSA-N 0 0 324.238 2.800 10 0 DFAERN CCOc1ccc(NC(=O)c2ccc(OC)c(OC)c2)c(N)c1 ZINC000226349586 426620819 /nfs/dbraw/zinc/62/08/19/426620819.db2.gz PMCJQRLEYPXGPZ-UHFFFAOYSA-N 0 0 316.357 2.937 10 0 DFAERN C[Si](C)(C)CNC(=O)c1ccc(CO)c(Br)c1 ZINC000222504179 426584146 /nfs/dbraw/zinc/58/41/46/426584146.db2.gz CYJDHDSINVSMCV-UHFFFAOYSA-N 0 0 316.271 2.549 10 0 DFAERN Ic1ccccc1O[C@@H]1CCCOC1 ZINC000224859745 426595396 /nfs/dbraw/zinc/59/53/96/426595396.db2.gz YPRIFGSOHRIJQX-SECBINFHSA-N 0 0 304.127 2.849 10 0 DFAERN Cc1cc2[nH]c(CN3CC[C@H](C)S(=O)(=O)CC3)cc2c(C)c1 ZINC000333456096 271374734 /nfs/dbraw/zinc/37/47/34/271374734.db2.gz OPBHUFYFFLHKJZ-AWEZNQCLSA-N 0 0 320.458 2.794 10 0 DFAERN COC[C@H]1CN(C(=O)c2ccc3[nH]ccc3c2)CCC1(F)F ZINC000257192141 427305826 /nfs/dbraw/zinc/30/58/26/427305826.db2.gz SOSFXDYKADMINW-CYBMUJFWSA-N 0 0 308.328 2.912 10 0 DFAERN Cc1c(Cl)cccc1NCC(=O)NN=Cc1cccnc1 ZINC000257351335 427334321 /nfs/dbraw/zinc/33/43/21/427334321.db2.gz DLRSRGDZZUUVPD-UHFFFAOYSA-N 0 0 302.765 2.606 10 0 DFAERN COC(=O)Cc1c(O)cc(C(F)(F)F)cc1Br ZINC000260528494 427335750 /nfs/dbraw/zinc/33/57/50/427335750.db2.gz NGDKNXSYPIWLAA-UHFFFAOYSA-N 0 0 313.069 2.889 10 0 DFAERN C[C@H](c1cnccn1)N(C)C[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000257352843 427336573 /nfs/dbraw/zinc/33/65/73/427336573.db2.gz NSNDRDHPXCECJS-ZIAGYGMSSA-N 0 0 320.437 2.869 10 0 DFAERN O=C([O-])C[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1 ZINC000299777812 427769371 /nfs/dbraw/zinc/76/93/71/427769371.db2.gz FOXBDIFASPJKFO-INIZCTEOSA-N 0 0 301.317 2.846 10 0 DFAERN COC(=O)c1cc(N)cc(OC(F)(F)F)c1C(F)(F)F ZINC000575637500 430087728 /nfs/dbraw/zinc/08/77/28/430087728.db2.gz BCTSVCVBRYSWEW-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN OCc1c(I)ccc(OC(F)F)c1F ZINC000575658187 430088183 /nfs/dbraw/zinc/08/81/83/430088183.db2.gz CULWKEKQYGIEHT-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN OCc1ccc(I)c(F)c1OC(F)F ZINC000575659273 430088581 /nfs/dbraw/zinc/08/85/81/430088581.db2.gz KXPRIXTYCSVOOI-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN Cc1cc(CO)cc(OC(F)F)c1I ZINC000575663620 430090078 /nfs/dbraw/zinc/09/00/78/430090078.db2.gz DNALQVJLCYQCAS-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN Cc1c(O)c(OC(F)F)ccc1I ZINC000575663608 430090233 /nfs/dbraw/zinc/09/02/33/430090233.db2.gz DAJNMIBQEXNHHA-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN NS(=O)(=O)c1cc(C(F)F)cc(Br)c1Cl ZINC000575676575 430091371 /nfs/dbraw/zinc/09/13/71/430091371.db2.gz NDXJMGWEKHSGKJ-UHFFFAOYSA-N 0 0 320.542 2.688 10 0 DFAERN NC(=O)c1ccc(OC(F)F)c(Br)c1Cl ZINC000575674857 430091480 /nfs/dbraw/zinc/09/14/80/430091480.db2.gz BNAKDSXRSYUZCL-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN NC(=O)c1c(Cl)ccc(OC(F)F)c1Br ZINC000575677201 430091719 /nfs/dbraw/zinc/09/17/19/430091719.db2.gz MIEWCNDETJSNTB-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN NC(=O)c1c(Br)ccc(OC(F)F)c1Cl ZINC000575678866 430091902 /nfs/dbraw/zinc/09/19/02/430091902.db2.gz WMGSOYITWYCTQG-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN COc1cc(CO)cc(C(F)F)c1I ZINC000575670464 430091991 /nfs/dbraw/zinc/09/19/91/430091991.db2.gz GWNWEZHOHKZHJV-UHFFFAOYSA-N 0 0 314.069 2.730 10 0 DFAERN NC(=O)c1c(F)cc(OC(F)(F)F)cc1Br ZINC000575689692 430092960 /nfs/dbraw/zinc/09/29/60/430092960.db2.gz ZONMNEKWUPGAIW-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN NC(=O)c1c(Br)ccc(OC(F)(F)F)c1F ZINC000575689392 430093264 /nfs/dbraw/zinc/09/32/64/430093264.db2.gz HWHJZJBURPJPAP-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN CCOC(=O)Cc1cc(OCC)c(Br)cc1OC ZINC000575700165 430094204 /nfs/dbraw/zinc/09/42/04/430094204.db2.gz QZZMQONFQLKVQK-UHFFFAOYSA-N 0 0 317.179 2.962 10 0 DFAERN COC(=O)c1c(OC)cc(Br)cc1OC(F)F ZINC000575709977 430095270 /nfs/dbraw/zinc/09/52/70/430095270.db2.gz DWHIMZNROPKBRQ-UHFFFAOYSA-N 0 0 311.078 2.846 10 0 DFAERN COC(=O)c1cc(OC(F)F)cc(OC)c1Br ZINC000575711459 430095297 /nfs/dbraw/zinc/09/52/97/430095297.db2.gz SLJLTAZSLFOFNW-UHFFFAOYSA-N 0 0 311.078 2.846 10 0 DFAERN COC(=O)c1cc(Br)c(OC(F)F)cc1OC ZINC000575711577 430095538 /nfs/dbraw/zinc/09/55/38/430095538.db2.gz WGGSVBFKHWIWIU-UHFFFAOYSA-N 0 0 311.078 2.846 10 0 DFAERN CCOC(=O)c1cc(C)c(OC)c(I)c1 ZINC000575705652 430095551 /nfs/dbraw/zinc/09/55/51/430095551.db2.gz JOOLBJOUKVAOAU-UHFFFAOYSA-N 0 0 320.126 2.785 10 0 DFAERN CCc1c(I)ccc(SC)c1C(N)=O ZINC000575705614 430095617 /nfs/dbraw/zinc/09/56/17/430095617.db2.gz IOHBXNJIQVTJGD-UHFFFAOYSA-N 0 0 321.183 2.674 10 0 DFAERN CCOC(=O)Cc1cc(O)c(Br)cc1OCC ZINC000575700860 430096044 /nfs/dbraw/zinc/09/60/44/430096044.db2.gz WSSFHJAXQIXUJE-UHFFFAOYSA-N 0 0 303.152 2.659 10 0 DFAERN CCOC(=O)Cc1cc(N)c(OC(F)F)cc1C(F)(F)F ZINC000575724104 430096824 /nfs/dbraw/zinc/09/68/24/430096824.db2.gz TVXCFDNKDCCCRL-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN COC(=O)Cc1cc(C)c(I)cc1C ZINC000575713904 430096902 /nfs/dbraw/zinc/09/69/02/430096902.db2.gz KAXZYFSXEOTHFD-UHFFFAOYSA-N 0 0 304.127 2.624 10 0 DFAERN Nc1c(O)c(I)ccc1C(F)(F)F ZINC000575727088 430097663 /nfs/dbraw/zinc/09/76/63/430097663.db2.gz AUAHJBBGKKWQFA-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN COC(=O)c1c(N)ccc(OC(F)F)c1OC(F)(F)F ZINC000575729626 430098478 /nfs/dbraw/zinc/09/84/78/430098478.db2.gz LAFFHYYBQSUZEV-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN COC(=O)c1ccc(OC(F)(F)F)c(N)c1OC(F)(F)F ZINC000575730243 430098589 /nfs/dbraw/zinc/09/85/89/430098589.db2.gz LFTNJBQSGNHCJO-UHFFFAOYSA-N 0 0 319.157 2.853 10 0 DFAERN COC(=O)c1ccc(N)c(OC(F)(F)F)c1OC(F)(F)F ZINC000575730816 430098674 /nfs/dbraw/zinc/09/86/74/430098674.db2.gz SVSNGFOVBLCSNV-UHFFFAOYSA-N 0 0 319.157 2.853 10 0 DFAERN COC(=O)c1c(OC(F)F)ccc(N)c1OC(F)(F)F ZINC000575730836 430098709 /nfs/dbraw/zinc/09/87/09/430098709.db2.gz WDVVNZSKDWYNGN-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN COC(=O)c1ccc(N)c(Br)c1Br ZINC000575728178 430098711 /nfs/dbraw/zinc/09/87/11/430098711.db2.gz CXGHQPUNNCMSJW-UHFFFAOYSA-N 0 0 308.957 2.580 10 0 DFAERN COC(=O)Cc1c(N)cc(Br)cc1Br ZINC000575730480 430098884 /nfs/dbraw/zinc/09/88/84/430098884.db2.gz SNKIVYOLSVANKH-UHFFFAOYSA-N 0 0 322.984 2.509 10 0 DFAERN COC(=O)c1c(Br)ccc(N)c1Br ZINC000575728199 430098953 /nfs/dbraw/zinc/09/89/53/430098953.db2.gz DGTVDJINSYYEEW-UHFFFAOYSA-N 0 0 308.957 2.580 10 0 DFAERN CCOCc1nc([C@H]2CCCN2C(=O)c2ccsc2)no1 ZINC000575315563 430078850 /nfs/dbraw/zinc/07/88/50/430078850.db2.gz POSBXTWLYLZNAX-LLVKDONJSA-N 0 0 307.375 2.645 10 0 DFAERN Nc1c(Cl)nc(C(F)(F)F)cc1I ZINC000575441843 430084437 /nfs/dbraw/zinc/08/44/37/430084437.db2.gz CTNJPGRPVCHAHS-UHFFFAOYSA-N 0 0 322.455 2.941 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](n2c(CO)nc3ccccc32)C1 ZINC000095083242 277191312 /nfs/dbraw/zinc/19/13/12/277191312.db2.gz ZGVWCZSJAWHSHQ-GFCCVEGCSA-N 0 0 317.389 2.711 10 0 DFAERN C[C@@H](CC(=O)Nc1nc2c(s1)CCCC2)N1CCCCC1=O ZINC000189002625 277559524 /nfs/dbraw/zinc/55/95/24/277559524.db2.gz FGSYPPHKLQQILA-NSHDSACASA-N 0 0 321.446 2.752 10 0 DFAERN CC[C@@H](C)NC(=O)[C@H]1CC[C@H](c2ccccc2)N(C(C)=O)C1 ZINC000037546245 280110947 /nfs/dbraw/zinc/11/09/47/280110947.db2.gz KFIHFEFDHGMMAR-XOKHGSTOSA-N 0 0 302.418 2.901 10 0 DFAERN O=C(c1ncoc1[C@@H]1CCCO1)N1CCSc2ncccc21 ZINC000329610175 280244600 /nfs/dbraw/zinc/24/46/00/280244600.db2.gz NQEHFLVCJPGZER-NSHDSACASA-N 0 0 317.370 2.674 10 0 DFAERN COc1cccc([C@@H]2CNCCN2C(=O)OC(C)(C)C)c1OC ZINC000095752226 295316927 /nfs/dbraw/zinc/31/69/27/295316927.db2.gz MDYSNLCINXRXEJ-ZDUSSCGKSA-N 0 0 322.405 2.585 10 0 DFAERN COC(=O)c1sc2cccnc2c1I ZINC000306535412 331595324 /nfs/dbraw/zinc/59/53/24/331595324.db2.gz FZMDVCCLLRYIGS-UHFFFAOYSA-N 0 0 319.123 2.688 10 0 DFAERN CCNc1nc(SC)nc(C)c1I ZINC000143288344 332202142 /nfs/dbraw/zinc/20/21/42/332202142.db2.gz ZIXAHLIBZFHRFR-UHFFFAOYSA-N 0 0 309.176 2.543 10 0 DFAERN Fc1cc(Br)cc(N2CCC3(CC2)OCCO3)c1 ZINC000584614990 337372828 /nfs/dbraw/zinc/37/28/28/337372828.db2.gz DDJCQRMJKFODLB-UHFFFAOYSA-N 0 0 316.170 2.932 10 0 DFAERN COCOc1cc(COC)cc(Br)c1OCOC ZINC000584616276 337372895 /nfs/dbraw/zinc/37/28/95/337372895.db2.gz LJHKORHLELOKNS-UHFFFAOYSA-N 0 0 321.167 2.561 10 0 DFAERN CCN(CC)S(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1 ZINC000584596546 337374200 /nfs/dbraw/zinc/37/42/00/337374200.db2.gz SGISPIHJWJKRTA-UHFFFAOYSA-N 0 0 317.410 2.948 10 0 DFAERN CCC[C@@H](C)NC(=O)c1cc(Br)c(C)[nH]c1=O ZINC000584632728 337377171 /nfs/dbraw/zinc/37/71/71/337377171.db2.gz JZGJFFIHQKLVTJ-SSDOTTSWSA-N 0 0 301.184 2.777 10 0 DFAERN CCCN(CCC)c1nc2cc(OC)c(OC)cc2c(=O)[nH]1 ZINC000584634216 337377672 /nfs/dbraw/zinc/37/76/72/337377672.db2.gz CXAONAHZCREXSS-UHFFFAOYSA-N 0 0 305.378 2.979 10 0 DFAERN COc1cccc(Cn2nnc(-c3cnccc3C(C)C)n2)c1 ZINC000584662180 337378401 /nfs/dbraw/zinc/37/84/01/337378401.db2.gz RFOZWPGHFYFOSE-UHFFFAOYSA-N 0 0 309.373 2.915 10 0 DFAERN CCNC(=O)c1nc(Br)sc1C(F)(F)F ZINC000584637018 337379375 /nfs/dbraw/zinc/37/93/75/337379375.db2.gz HUUYFXALLMRTAL-UHFFFAOYSA-N 0 0 303.103 2.674 10 0 DFAERN Cc1ncc(N)cc1-c1cc(Cl)nc(N2CCC(O)CC2)c1 ZINC000584637172 337379415 /nfs/dbraw/zinc/37/94/15/337379415.db2.gz ZLDUMGBPGLYNBV-UHFFFAOYSA-N 0 0 318.808 2.649 10 0 DFAERN O=C1OC(c2cccc(Br)c2)=NC1=C1CCCCN1 ZINC000584637098 337379445 /nfs/dbraw/zinc/37/94/45/337379445.db2.gz BYCMMWXLVJKCAC-LBPRGKRZSA-N 0 0 321.174 2.746 10 0 DFAERN Nc1c(Br)cc2c(c1Br)CCC2=O ZINC000584637703 337379469 /nfs/dbraw/zinc/37/94/69/337379469.db2.gz FYYPBGMQBBVAEH-UHFFFAOYSA-N 0 0 304.969 2.923 10 0 DFAERN O=C(Nc1ccccc1)N1CCn2ncc(-c3ccccn3)c2C1 ZINC000584648827 337380395 /nfs/dbraw/zinc/38/03/95/337380395.db2.gz UQWXSDOXTSZHSU-UHFFFAOYSA-N 0 0 319.368 2.993 10 0 DFAERN c1csc(CN2CCn3nnnc3[C@@H]2C2CCCCC2)c1 ZINC000584649893 337380636 /nfs/dbraw/zinc/38/06/36/337380636.db2.gz VZAOUYARPDCHMJ-AWEZNQCLSA-N 0 0 303.435 2.872 10 0 DFAERN CCCC[C@@H]1CC[C@H](C(C(=O)OCC)C(=O)OCC)CC1=O ZINC000584650650 337380804 /nfs/dbraw/zinc/38/08/04/337380804.db2.gz ATAGCNVDORBVBY-OLZOCXBDSA-N 0 0 312.406 2.904 10 0 DFAERN Cc1c(C(=O)N2CC[C@H]3CCC[C@H]32)cccc1N1CCNC1=O ZINC000330248317 518185853 /nfs/dbraw/zinc/18/58/53/518185853.db2.gz MEIRIWJITIFJHU-CZUORRHYSA-N 0 0 313.401 2.744 10 0 DFAERN Cc1nnc([C@@H]2CCCCN2C(=O)C[C@H](C)c2cccnc2)[nH]1 ZINC000328731095 534553317 /nfs/dbraw/zinc/55/33/17/534553317.db2.gz IIKPJTVXYZFREE-WFASDCNBSA-N 0 0 313.405 2.756 10 0 DFAERN O=C(C[C@@H]1CCCCNC1=O)N1CCCC[C@@H]1c1ncc[nH]1 ZINC000328781273 534686399 /nfs/dbraw/zinc/68/63/99/534686399.db2.gz MSLKTUFUSOOIGM-QWHCGFSZSA-N 0 0 304.394 2.610 10 0 DFAERN Cc1n[nH]c(C)c1[C@H](C)C(=O)N1C[C@]2(CCCO2)[C@H]1C(C)C ZINC000329486588 534843455 /nfs/dbraw/zinc/84/34/55/534843455.db2.gz XOEASQLAYKNMKV-UXEPBGEESA-N 0 0 305.422 2.546 10 0 DFAERN O=c1cc(CN2CCSCC2)nc(-c2ccc(F)cc2)[nH]1 ZINC000073637689 526332016 /nfs/dbraw/zinc/33/20/16/526332016.db2.gz QWKQXKNRSGYYBP-UHFFFAOYSA-N 0 0 305.378 2.537 10 0 DFAERN CCCO[C@@H]1CCCN(C(=O)C[C@H]2CCCCNC2=O)CC1 ZINC000328798102 528602008 /nfs/dbraw/zinc/60/20/08/528602008.db2.gz WJEYYWJUPRRPOM-HUUCEWRRSA-N 0 0 310.438 2.941 10 0 DFAERN CCC[C@@](C)([NH2+]CC(=O)Nc1cc(Cl)ccc1C)C(=O)[O-] ZINC000036808397 600155479 /nfs/dbraw/zinc/15/54/79/600155479.db2.gz CQLMFMMADGEJPX-OAHLLOKOSA-N 0 0 312.797 2.820 10 0 DFAERN Cc1cc(Cl)ccc1NC(=O)C[N@@H+](CCC(=O)[O-])C(C)C ZINC000037596348 600444821 /nfs/dbraw/zinc/44/48/21/600444821.db2.gz AUNSKPYUSWQMLH-UHFFFAOYSA-N 0 0 312.797 2.772 10 0 DFAERN C/C(=C\CN1CC[C@@H](C)[N@@H+](Cc2ccccc2)CC1)C(=O)[O-] ZINC000382590175 601178207 /nfs/dbraw/zinc/17/82/07/601178207.db2.gz ZHLBDXCPJTZRQO-WPBGYSLVSA-N 0 0 302.418 2.614 10 0 DFAERN CN(Cc1ccc(C(=O)[O-])o1)[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000381803634 602340243 /nfs/dbraw/zinc/34/02/43/602340243.db2.gz VJTYCVYFQMYZQG-HNNXBMFYSA-N 0 0 314.385 2.684 10 0 DFAERN Cn1c(=O)cc(C(=O)NCCc2ccccc2)c2ccccc21 ZINC000074715053 185011450 /nfs/dbraw/zinc/01/14/50/185011450.db2.gz UCNMZDJSJJNFGZ-UHFFFAOYSA-N 0 0 306.365 2.511 10 0 DFAERN Cn1c(=O)cc(C(=O)NCc2ccc(F)cc2)c2ccccc21 ZINC000074715044 185011546 /nfs/dbraw/zinc/01/15/46/185011546.db2.gz MYBOOXYVFYAQMR-UHFFFAOYSA-N 0 0 310.328 2.608 10 0 DFAERN Cc1ccc(NC(=O)c2ccc(=O)oc2)cc1Br ZINC000074725877 185013351 /nfs/dbraw/zinc/01/33/51/185013351.db2.gz PKHYTKWKYAIIEF-UHFFFAOYSA-N 0 0 308.131 2.963 10 0 DFAERN CSc1ccnc(I)c1OC1CC1 ZINC000095733180 185383586 /nfs/dbraw/zinc/38/35/86/185383586.db2.gz MJOXPFJBOXQXSF-UHFFFAOYSA-N 0 0 307.156 2.949 10 0 DFAERN Cc1cnn([C@H]2CCCN(C(=O)C[C@@H]3CCCCC(=O)N3)C2)c1 ZINC000328652104 231286560 /nfs/dbraw/zinc/28/65/60/231286560.db2.gz JXCZLDJUQKVTTP-GJZGRUSLSA-N 0 0 318.421 2.644 10 0 DFAERN NC1=NC(=O)N(Cc2ccccc2)[C@@H]1c1ncc(Cl)s1 ZINC000223346137 398347683 /nfs/dbraw/zinc/34/76/83/398347683.db2.gz SWBDSEMFLHXNHM-JTQLQIEISA-N 0 0 306.778 2.831 10 0 DFAERN Fc1ccc(-c2nc(I)ns2)cc1 ZINC000230111507 398356373 /nfs/dbraw/zinc/35/63/73/398356373.db2.gz KEVIIVDMKXYSHM-UHFFFAOYSA-N 0 0 306.103 2.949 10 0 DFAERN O=C(C[C@H]1CCCCC(=O)N1)N1CCOC[C@@H]1c1ccccc1 ZINC000328686466 231307161 /nfs/dbraw/zinc/30/71/61/231307161.db2.gz YHDYXSMMUBEYNX-HZPDHXFCSA-N 0 0 316.401 2.876 10 0 DFAERN Cc1cc(C(F)(F)F)c(C(F)(F)F)cc1S(N)(=O)=O ZINC000514281090 398357742 /nfs/dbraw/zinc/35/77/42/398357742.db2.gz GVWSFNSZNZOCJC-UHFFFAOYSA-N 0 0 307.215 2.680 10 0 DFAERN Cc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1C(F)(F)F ZINC000514281132 398357793 /nfs/dbraw/zinc/35/77/93/398357793.db2.gz OJCNWUUUUOLGSI-UHFFFAOYSA-N 0 0 307.215 2.680 10 0 DFAERN NN=c1ccc2cc(I)cc(Cl)c2[nH]1 ZINC000232154984 398358184 /nfs/dbraw/zinc/35/81/84/398358184.db2.gz ZMITVFRZPFJYII-UHFFFAOYSA-N 0 0 319.533 2.778 10 0 DFAERN C[C@@H]1CC[C@H](CCCC[NH2+]CCOS(=O)([O-])=S)[C@H](C)C1 ZINC000005763646 398352388 /nfs/dbraw/zinc/35/23/88/398352388.db2.gz OMUUGIGUHKEFLG-MCIONIFRSA-N 0 0 323.524 2.970 10 0 DFAERN COCC[C@@H]1CCCCN(C(=O)C[C@H]2CCCCC(=O)N2)C1 ZINC000328672535 231301615 /nfs/dbraw/zinc/30/16/15/231301615.db2.gz OHYDDKMRBISPNO-LSDHHAIUSA-N 0 0 310.438 2.941 10 0 DFAERN Cc1nnc([C@H]2CCCCN2C(=O)Cc2ccsc2C)[nH]1 ZINC000328748647 231330382 /nfs/dbraw/zinc/33/03/82/231330382.db2.gz QOGOJOBHNOZNMP-CYBMUJFWSA-N 0 0 304.419 2.779 10 0 DFAERN O=S(=O)(NC[C@@H]1CCCCC(F)(F)C1)NC1CCCC1 ZINC000330222983 231750020 /nfs/dbraw/zinc/75/00/20/231750020.db2.gz SCSTWNDHTSDUGQ-LLVKDONJSA-N 0 0 310.410 2.569 10 0 DFAERN O=C(C[C@H]1CCCCC(=O)N1)N1CCO[C@H](c2ccccc2)C1 ZINC000328776296 231340546 /nfs/dbraw/zinc/34/05/46/231340546.db2.gz IBTZWBWYWGDMAB-CVEARBPZSA-N 0 0 316.401 2.876 10 0 DFAERN Nc1noc(-c2ccc(Cl)o2)c1I ZINC000236390355 398362014 /nfs/dbraw/zinc/36/20/14/398362014.db2.gz PCWNRGVZWGCVMP-UHFFFAOYSA-N 0 0 310.478 2.775 10 0 DFAERN CCOC(=O)Cc1cccc(I)c1F ZINC000238260900 398377422 /nfs/dbraw/zinc/37/74/22/398377422.db2.gz UZWZRIARDWKJQF-UHFFFAOYSA-N 0 0 308.090 2.536 10 0 DFAERN CC(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)CC2 ZINC000238162260 398377500 /nfs/dbraw/zinc/37/75/00/398377500.db2.gz QDVWNSABTAIWRO-UHFFFAOYSA-N 0 0 307.394 2.641 10 0 DFAERN O=C(C[C@H]1CCCCNC1=O)N1CCC[C@@]2(CCCOC2)C1 ZINC000329300334 231493545 /nfs/dbraw/zinc/49/35/45/231493545.db2.gz VNHAELCEBNSZPL-RHSMWYFYSA-N 0 0 308.422 2.552 10 0 DFAERN Cc1nc(I)ccc1OC(F)(F)F ZINC000238544191 398378165 /nfs/dbraw/zinc/37/81/65/398378165.db2.gz FKLNJOPYOWENFK-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN OCc1cccc(I)c1C(F)(F)F ZINC000238727130 398378255 /nfs/dbraw/zinc/37/82/55/398378255.db2.gz CXVBTMFXPDASCT-UHFFFAOYSA-N 0 0 302.033 2.802 10 0 DFAERN Cc1ncc(I)cc1OC(F)(F)F ZINC000238479276 398378513 /nfs/dbraw/zinc/37/85/13/398378513.db2.gz LXFGMCRCAXSWIH-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN Fc1cc(I)cnc1OC(F)(F)F ZINC000238607398 398378556 /nfs/dbraw/zinc/37/85/56/398378556.db2.gz DNVKYYBYVFGBLS-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN Cc1cc(C(=O)Nc2cnc3c(c2)CCCC3)c2cnn(C)c2n1 ZINC000329458919 231535956 /nfs/dbraw/zinc/53/59/56/231535956.db2.gz OOOJBMSHCSUAAQ-UHFFFAOYSA-N 0 0 321.384 2.803 10 0 DFAERN COc1ccc(OC)c2c1ccc([C@H]1CC(=O)N(C)C1)c2OC ZINC000090515662 185299862 /nfs/dbraw/zinc/29/98/62/185299862.db2.gz CRMGKUAEPLAVBH-NSHDSACASA-N 0 0 315.369 2.811 10 0 DFAERN Oc1ccc(C2=C(c3ccc(O)cc3)[C@@H]3N=CC=CN3N2)cc1 ZINC000090713187 185311102 /nfs/dbraw/zinc/31/11/02/185311102.db2.gz YLIZNACRQRRFNU-GOSISDBHSA-N 0 0 305.337 2.711 10 0 DFAERN COC(=O)[C@@H](O)c1c(C)nc2ccccc2c1Br ZINC000584643683 398396228 /nfs/dbraw/zinc/39/62/28/398396228.db2.gz ULLGGSZYDGQJPD-LBPRGKRZSA-N 0 0 310.147 2.512 10 0 DFAERN CCOC(=O)c1cn(-c2cccc(Br)n2)nc1C ZINC000584907004 398431536 /nfs/dbraw/zinc/43/15/36/398431536.db2.gz YXWTXVQEJJIFRW-UHFFFAOYSA-N 0 0 310.151 2.515 10 0 DFAERN CC(C)[C@H](O)CNc1cccc(I)c1 ZINC000300878042 398493868 /nfs/dbraw/zinc/49/38/68/398493868.db2.gz MGZZUPZGUSMCFI-LLVKDONJSA-N 0 0 305.159 2.720 10 0 DFAERN O[C@H](c1ccns1)c1ccccc1I ZINC000306587718 398508480 /nfs/dbraw/zinc/50/84/80/398508480.db2.gz SPEQWDUUWOOCNK-JTQLQIEISA-N 0 0 317.151 2.829 10 0 DFAERN O=C(c1ccsn1)c1ccc(I)cc1 ZINC000306532275 398508499 /nfs/dbraw/zinc/50/84/99/398508499.db2.gz BOHMBHPOPASFLH-UHFFFAOYSA-N 0 0 315.135 2.979 10 0 DFAERN CN(C(C)(C)C)S(=O)(=O)c1cc(Br)cs1 ZINC000306683621 398509441 /nfs/dbraw/zinc/50/94/41/398509441.db2.gz WPFNAAOAIPHMHN-UHFFFAOYSA-N 0 0 312.254 2.930 10 0 DFAERN CCC1(CC)CN(c2ncncc2I)C1 ZINC000306669104 398509456 /nfs/dbraw/zinc/50/94/56/398509456.db2.gz KYTQETKCBYWDDQ-UHFFFAOYSA-N 0 0 317.174 2.708 10 0 DFAERN Nc1cc(I)cc(F)c1OC(F)(F)F ZINC000307434739 398511530 /nfs/dbraw/zinc/51/15/30/398511530.db2.gz PDXUDROYYOISPV-UHFFFAOYSA-N 0 0 321.011 2.911 10 0 DFAERN Ic1nnc(CC[C@H]2CCCCO2)s1 ZINC000068993011 398541929 /nfs/dbraw/zinc/54/19/29/398541929.db2.gz UMFHVEQWOCKHMI-SSDOTTSWSA-N 0 0 324.187 2.644 10 0 DFAERN CCOC(=O)[C@H](N)Cc1c[nH]c2cc(Cl)cc(Cl)c12 ZINC000034526017 398548288 /nfs/dbraw/zinc/54/82/88/398548288.db2.gz OOFPWURXVMZTBX-SNVBAGLBSA-N 0 0 301.173 2.908 10 0 DFAERN Ic1ccc(NC[C@H]2CCOC2)cc1 ZINC000034957726 398549254 /nfs/dbraw/zinc/54/92/54/398549254.db2.gz OZYZMUQXKCTDGJ-SECBINFHSA-N 0 0 303.143 2.740 10 0 DFAERN C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@H]1CCC(=O)C[C@@H]1C[C@@H]3O ZINC000038958505 398557794 /nfs/dbraw/zinc/55/77/94/398557794.db2.gz HPLPYBMHWBEQSU-YZXPIWCPSA-N 0 0 306.446 2.930 10 0 DFAERN CC(=O)c1ccc(OCc2ccccc2)c(S(C)(=O)=O)c1 ZINC000039188748 398557849 /nfs/dbraw/zinc/55/78/49/398557849.db2.gz RVRNVYHJFCPQSU-UHFFFAOYSA-N 0 0 304.367 2.872 10 0 DFAERN CCCC[C@@H](CO)Nc1nc(C)nc(Nc2ccccc2)n1 ZINC000039003931 398558248 /nfs/dbraw/zinc/55/82/48/398558248.db2.gz GTCYCNWUWVKMMI-AWEZNQCLSA-N 0 0 301.394 2.887 10 0 DFAERN Cc1ccc(C)c(OCCn2c3ccccc3c(=O)oc2=O)c1 ZINC000039288660 398559377 /nfs/dbraw/zinc/55/93/77/398559377.db2.gz QFWVLOPDHUSGEZ-UHFFFAOYSA-N 0 0 311.337 2.651 10 0 DFAERN COCc1cc(N2CCC(=O)CC2)nc(-c2ccccc2F)n1 ZINC000070452050 190894673 /nfs/dbraw/zinc/89/46/73/190894673.db2.gz BWTUTKCCNOFLMX-UHFFFAOYSA-N 0 0 315.348 2.598 10 0 DFAERN Cc1ncsc1-c1nnc(I)s1 ZINC000071052074 398610039 /nfs/dbraw/zinc/61/00/39/398610039.db2.gz FKHFRYWOXMHWQF-UHFFFAOYSA-N 0 0 309.157 2.575 10 0 DFAERN CC(C)(C)NC(=O)N1CCC(CNC(=O)c2ccccc2)CC1 ZINC000043978053 398634158 /nfs/dbraw/zinc/63/41/58/398634158.db2.gz UOWJBHDVJRKVPZ-UHFFFAOYSA-N 0 0 317.433 2.637 10 0 DFAERN CC(C)CCO[C@@H]1CCN(C(=O)CCc2ccccc2N)C1 ZINC000262836524 186311219 /nfs/dbraw/zinc/31/12/19/186311219.db2.gz IKEYJHCHDQUTJK-MRXNPFEDSA-N 0 0 304.434 2.865 10 0 DFAERN Brc1ccc2c(I)c[nH]c2n1 ZINC000044713376 398653000 /nfs/dbraw/zinc/65/30/00/398653000.db2.gz VLQWUUMCZJJXFT-UHFFFAOYSA-N 0 0 322.931 2.930 10 0 DFAERN COc1cc(Cl)nc2[nH]cc(I)c21 ZINC000044712606 398653091 /nfs/dbraw/zinc/65/30/91/398653091.db2.gz WMMGVRURFFBGKX-UHFFFAOYSA-N 0 0 308.506 2.830 10 0 DFAERN Brc1cncc2[nH]c(I)cc21 ZINC000095920124 398657324 /nfs/dbraw/zinc/65/73/24/398657324.db2.gz KHDYUHQRTLEURA-UHFFFAOYSA-N 0 0 322.931 2.930 10 0 DFAERN Brc1cnc2cc(I)[nH]c2c1 ZINC000095920134 398657779 /nfs/dbraw/zinc/65/77/79/398657779.db2.gz FRPUTQZHZTZXLF-UHFFFAOYSA-N 0 0 322.931 2.930 10 0 DFAERN COC(=O)c1cc(OC(F)(F)F)ncc1Br ZINC000381270742 398659691 /nfs/dbraw/zinc/65/96/91/398659691.db2.gz VJXNYTGHRZEXAF-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN COC(=O)c1cc(Br)ncc1OC(F)(F)F ZINC000381600072 398660096 /nfs/dbraw/zinc/66/00/96/398660096.db2.gz GTXVPWHMBGTVMY-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN CCOc1cc2c(cc1CNCc1c[nH]nc1C)O[C@@H](C)C2 ZINC000097139873 398665212 /nfs/dbraw/zinc/66/52/12/398665212.db2.gz GDCPTLAAKLPONJ-NSHDSACASA-N 0 0 301.390 2.730 10 0 DFAERN Cc1ccc(N2CN(C3CC3)Cn3c(=O)c(C)c(C)nc32)cc1 ZINC000072441802 191167905 /nfs/dbraw/zinc/16/79/05/191167905.db2.gz AHDYSLNUZFBGGB-UHFFFAOYSA-N 0 0 310.401 2.700 10 0 DFAERN CCn1cc(-n2ccc(=O)c(Cc3cccc(Cl)c3)n2)cn1 ZINC000098184568 398671805 /nfs/dbraw/zinc/67/18/05/398671805.db2.gz OCDZBWINWDWNRD-UHFFFAOYSA-N 0 0 314.776 2.693 10 0 DFAERN O=C(NC1CCCCC1)[C@@H]1CC(=O)N(CCc2ccccc2)C1 ZINC000000220356 180730392 /nfs/dbraw/zinc/73/03/92/180730392.db2.gz WEPJSPCSENFXGF-MRXNPFEDSA-N 0 0 314.429 2.527 10 0 DFAERN CCc1c(I)cc(C#N)cc1C(=O)OC ZINC000396167250 398679907 /nfs/dbraw/zinc/67/99/07/398679907.db2.gz XUDHRYYXRCPVRC-UHFFFAOYSA-N 0 0 315.110 2.512 10 0 DFAERN CCOC(=O)c1cc(I)c(C)cc1C#N ZINC000396169304 398679939 /nfs/dbraw/zinc/67/99/39/398679939.db2.gz YPGFGIPJHVBPSW-UHFFFAOYSA-N 0 0 315.110 2.648 10 0 DFAERN CCOC(=O)c1cc(I)c(C)c(C#N)c1 ZINC000396165077 398680031 /nfs/dbraw/zinc/68/00/31/398680031.db2.gz SEJKVMBNRMCMSB-UHFFFAOYSA-N 0 0 315.110 2.648 10 0 DFAERN O=C(NC(=S)Nc1cccc(CO)c1)c1ccc(Cl)cc1 ZINC000000508368 180809962 /nfs/dbraw/zinc/80/99/62/180809962.db2.gz VNRKOMXWJWFNNC-UHFFFAOYSA-N 0 0 320.801 2.959 10 0 DFAERN O=C(c1ccoc1)N1CCC(F)(F)[C@@H](COc2ccccn2)C1 ZINC000409421592 398696367 /nfs/dbraw/zinc/69/63/67/398696367.db2.gz FCVNTSXJNBEFIW-CYBMUJFWSA-N 0 0 322.311 2.851 10 0 DFAERN CCCOc1ccc2cc(C(=O)N3CCCC3)c(=O)oc2c1 ZINC000003252294 180996487 /nfs/dbraw/zinc/99/64/87/180996487.db2.gz YEVZGPGHWFVFAM-UHFFFAOYSA-N 0 0 301.342 2.818 10 0 DFAERN O[C@@]1(c2ccc(C(F)(F)F)cc2)c2ccccc2C2=NCCN21 ZINC000003614435 181041533 /nfs/dbraw/zinc/04/15/33/181041533.db2.gz GOLJCLWIKGHNDS-INIZCTEOSA-N 0 0 318.298 2.975 10 0 DFAERN CC(=O)OCC[C@@H]1SC(=S)N(C2CCCCC2)[C@]1(C)O ZINC000003616257 181041559 /nfs/dbraw/zinc/04/15/59/181041559.db2.gz FCKYDENAUOZGHB-GXTWGEPZSA-N 0 0 317.476 2.683 10 0 DFAERN NC(=O)c1ccsc1NC(=O)CSc1ccc(F)cc1 ZINC000004496774 181115177 /nfs/dbraw/zinc/11/51/77/181115177.db2.gz BXYGPFFIZLNQLS-UHFFFAOYSA-N 0 0 310.375 2.717 10 0 DFAERN O=C(CCC(=O)NC1CCCCC1)NCc1ccc(F)cc1 ZINC000004617000 181130009 /nfs/dbraw/zinc/13/00/09/181130009.db2.gz LVXAFFQEELZLMP-UHFFFAOYSA-N 0 0 306.381 2.671 10 0 DFAERN COc1ccccc1CNc1nc2ccccc2n2cnnc12 ZINC000004910213 181171148 /nfs/dbraw/zinc/17/11/48/181171148.db2.gz JHWFHULRGFZLMR-UHFFFAOYSA-N 0 0 305.341 2.898 10 0 DFAERN COCCOc1ccc(N2CCC3(CCC(=O)CC3)C2=O)cc1 ZINC000112935032 398737874 /nfs/dbraw/zinc/73/78/74/398737874.db2.gz ZDRCEZHNOXRJMD-UHFFFAOYSA-N 0 0 317.385 2.578 10 0 DFAERN CCOc1ccc(NC(=O)[C@@H]2NC(=O)C[C@H]2c2ccccc2)cc1 ZINC000004928697 181174248 /nfs/dbraw/zinc/17/42/48/181174248.db2.gz UWVPSGODTUAAKQ-FUHWJXTLSA-N 0 0 324.380 2.696 10 0 DFAERN O=c1[nH]nc2cc(-c3ccccn3)nc(-c3ccc(Cl)cc3)n21 ZINC000073694900 191341366 /nfs/dbraw/zinc/34/13/66/191341366.db2.gz PAYGPVJDPBOVDV-UHFFFAOYSA-N 0 0 323.743 2.800 10 0 DFAERN COc1ccc2c(c1)c(C=O)cn2CC(=O)NC1CCCCC1 ZINC000073690702 191341711 /nfs/dbraw/zinc/34/17/11/191341711.db2.gz ZGIAFIUEODLFAK-UHFFFAOYSA-N 0 0 314.385 2.911 10 0 DFAERN O=c1[nH]nc2cc(-c3cccnc3)nc(-c3ccc(Cl)cc3)n21 ZINC000073694898 191341799 /nfs/dbraw/zinc/34/17/99/191341799.db2.gz CIZOFWPCEJIWCG-UHFFFAOYSA-N 0 0 323.743 2.800 10 0 DFAERN COc1cc(NS(C)(=O)=O)ccc1-c1cncnc1C(C)C ZINC000114027232 398743466 /nfs/dbraw/zinc/74/34/66/398743466.db2.gz QZLGQDWXRCCCML-UHFFFAOYSA-N 0 0 321.402 2.647 10 0 DFAERN CC[C@H](C)NC(=O)CN(Cc1ccccc1)C(=O)c1ccoc1 ZINC000005096327 181202970 /nfs/dbraw/zinc/20/29/70/181202970.db2.gz RCQCCDTWUWTKJW-AWEZNQCLSA-N 0 0 314.385 2.837 10 0 DFAERN C[C@H](NS(=O)(=O)c1ccc(Cl)nc1)c1ccc(F)cc1 ZINC000005120262 181205977 /nfs/dbraw/zinc/20/59/77/181205977.db2.gz WZKCMABQGVLGDS-VIFPVBQESA-N 0 0 314.769 2.914 10 0 DFAERN CCOC(=O)CNC(=O)/C=C/c1ccc(Cl)cc1Cl ZINC000005472724 181247535 /nfs/dbraw/zinc/24/75/35/181247535.db2.gz XRVVFCCQEIXTHC-GQCTYLIASA-N 0 0 302.157 2.686 10 0 DFAERN O=C(Nc1ncnc2sc3c(c21)CCCC3)[C@@H]1CCCO1 ZINC000005555052 181256366 /nfs/dbraw/zinc/25/63/66/181256366.db2.gz VDEZROMHQOIPSE-JTQLQIEISA-N 0 0 303.387 2.688 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@H](c2ccc([N+](=O)[O-])cc2)C1 ZINC000116843651 398762743 /nfs/dbraw/zinc/76/27/43/398762743.db2.gz UOOPTEWQLLZXMX-ZDUSSCGKSA-N 0 0 308.334 2.903 10 0 DFAERN COc1cc(O)c2c(c1)O[C@H](c1c(O)cccc1O)CC2=O ZINC000005607243 181263050 /nfs/dbraw/zinc/26/30/50/181263050.db2.gz SAJHRQBGZMZGMA-AWEZNQCLSA-N 0 0 302.282 2.519 10 0 DFAERN Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Cl)cc1 ZINC000005709373 181275740 /nfs/dbraw/zinc/27/57/40/181275740.db2.gz RTYINGMEZOIPCK-UHFFFAOYSA-N 0 0 304.733 2.718 10 0 DFAERN CCc1cc(CCc2cc(CC)c(C)[nH]c2=O)c(=O)[nH]c1C ZINC000005886988 181292840 /nfs/dbraw/zinc/29/28/40/181292840.db2.gz ASMWSNGCDNYHLQ-UHFFFAOYSA-N 0 0 300.402 2.590 10 0 DFAERN Ic1cnc2sc3c(n12)CCCC3 ZINC000127808725 398823605 /nfs/dbraw/zinc/82/36/05/398823605.db2.gz GHCRZBOCVSYKSS-UHFFFAOYSA-N 0 0 304.156 2.879 10 0 DFAERN CC(C)(C)ONC(=O)c1ccccc1I ZINC000134231627 398864359 /nfs/dbraw/zinc/86/43/59/398864359.db2.gz RQBUODIWYJZSLK-UHFFFAOYSA-N 0 0 319.142 2.751 10 0 DFAERN C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O ZINC000136834635 398874842 /nfs/dbraw/zinc/87/48/42/398874842.db2.gz LLECFUMUXOJJBT-BKSMAAMTSA-N 0 0 306.446 2.930 10 0 DFAERN O=C(Br)[C@H](Br)CCCBr ZINC000137698551 398876232 /nfs/dbraw/zinc/87/62/32/398876232.db2.gz KDERLUPQTSFAPW-SCSAIBSYSA-N 0 0 322.822 2.847 10 0 DFAERN CCOC(=O)[C@@H](C)c1ccc(I)cc1 ZINC000143794766 398903653 /nfs/dbraw/zinc/90/36/53/398903653.db2.gz HRVASSPVJDKKMN-QMMMGPOBSA-N 0 0 304.127 2.958 10 0 DFAERN CCCOc1cc(C=C2SC(N)=NC2=O)cc(Cl)c1O ZINC000144981619 398906825 /nfs/dbraw/zinc/90/68/25/398906825.db2.gz ZYNTVGNQIXJEFU-POHAHGRESA-N 0 0 312.778 2.763 10 0 DFAERN O=C(c1scnc1C1CC1)N1CCC[C@@H](n2cccn2)C1 ZINC000089811754 192876104 /nfs/dbraw/zinc/87/61/04/192876104.db2.gz SZPHCGKSIRIXSP-GFCCVEGCSA-N 0 0 302.403 2.694 10 0 DFAERN O=C([O-])C1CN(Cc2ccccc2)CC[N@H+](Cc2ccccc2)C1 ZINC000146172211 398909725 /nfs/dbraw/zinc/90/97/25/398909725.db2.gz JYQFYLNTFJXEIF-UHFFFAOYSA-N 0 0 324.424 2.705 10 0 DFAERN CCOC(=O)[C@@H](OC(C)=O)c1ccc(Br)cc1 ZINC000147185954 398912027 /nfs/dbraw/zinc/91/20/27/398912027.db2.gz RRULEPUEAXDXQJ-NSHDSACASA-N 0 0 301.136 2.616 10 0 DFAERN COC(=O)[C@@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000147636332 398913272 /nfs/dbraw/zinc/91/32/72/398913272.db2.gz MDKXYOBXGMDVNT-QMMMGPOBSA-N 0 0 302.170 2.931 10 0 DFAERN CCOc1cc([C@H](O)c2ccc3c(c2)OCCO3)ccc1OC ZINC000150107955 398919954 /nfs/dbraw/zinc/91/99/54/398919954.db2.gz UIIOLFUIMRYHDL-SFHVURJKSA-N 0 0 316.353 2.947 10 0 DFAERN COc1cc(OC)cc(C(=O)c2ccc(OC)c(OC)c2O)c1 ZINC000150167195 398919958 /nfs/dbraw/zinc/91/99/58/398919958.db2.gz JEXRMQLQZYNEAB-UHFFFAOYSA-N 0 0 318.325 2.658 10 0 DFAERN Clc1cccc(-c2nnc(I)o2)c1 ZINC000157888573 398955919 /nfs/dbraw/zinc/95/59/19/398955919.db2.gz ACVLBVBTSMWGPV-UHFFFAOYSA-N 0 0 306.490 2.995 10 0 DFAERN Cc1ccc(Cc2nnc(I)o2)cc1 ZINC000157890870 398956439 /nfs/dbraw/zinc/95/64/39/398956439.db2.gz FWYIVRHLQFRSFJ-UHFFFAOYSA-N 0 0 300.099 2.573 10 0 DFAERN Cc1cc(C)cc(-c2nnc(I)o2)c1 ZINC000157888731 398956320 /nfs/dbraw/zinc/95/63/20/398956320.db2.gz OJWYHYCFKOJNPL-UHFFFAOYSA-N 0 0 300.099 2.958 10 0 DFAERN Cc1ccc(-c2nc(I)no2)cc1F ZINC000158626868 398959385 /nfs/dbraw/zinc/95/93/85/398959385.db2.gz FJGSFPOJILALHK-UHFFFAOYSA-N 0 0 304.062 2.789 10 0 DFAERN O=C1C=CC(=O)N1c1ccc(Br)c(C(F)(F)F)c1 ZINC000006234929 181322122 /nfs/dbraw/zinc/32/21/22/181322122.db2.gz YKQVQLSABUGZKW-UHFFFAOYSA-N 0 0 320.064 2.897 10 0 DFAERN CC[C@H](NC(=O)C[C@@H](C)N1CCCCC1=O)c1nccs1 ZINC000193315302 201028346 /nfs/dbraw/zinc/02/83/46/201028346.db2.gz MWUCJFWIGYXWTE-NEPJUHHUSA-N 0 0 309.435 2.502 10 0 DFAERN CC(=O)NC(NC(C)=O)c1ccc(OCc2ccccc2)cc1 ZINC000006363313 181334530 /nfs/dbraw/zinc/33/45/30/181334530.db2.gz ZQAUADPNOYJXLY-UHFFFAOYSA-N 0 0 312.369 2.536 10 0 DFAERN C[C@H]1C[C@@H](C(=O)c2ccc(I)cc2)CO1 ZINC000161967100 398979957 /nfs/dbraw/zinc/97/99/57/398979957.db2.gz FJWDBGGBPVYNMP-WCBMZHEXSA-N 0 0 316.138 2.899 10 0 DFAERN O=C1CCSc2ccc(I)cc2N1 ZINC000162406298 398981332 /nfs/dbraw/zinc/98/13/32/398981332.db2.gz ODADQGVVDRVTCG-UHFFFAOYSA-N 0 0 305.140 2.726 10 0 DFAERN C[C@@H](Nc1ncncc1I)C(C)(C)C ZINC000162848938 398984276 /nfs/dbraw/zinc/98/42/76/398984276.db2.gz FBSGABAPMRPZAZ-SSDOTTSWSA-N 0 0 305.163 2.928 10 0 DFAERN COC(=O)c1nccnc1NC(=O)c1ccc(C)c2ccccc12 ZINC000165284516 398992064 /nfs/dbraw/zinc/99/20/64/398992064.db2.gz BMCANQUUVMKUHM-UHFFFAOYSA-N 0 0 321.336 2.977 10 0 DFAERN Fc1cccc(-c2nsc(I)n2)c1 ZINC000166074856 398993404 /nfs/dbraw/zinc/99/34/04/398993404.db2.gz ULSMVUBHAZSSLO-UHFFFAOYSA-N 0 0 306.103 2.949 10 0 DFAERN COc1cc(Cl)cc(C[C@@H](O)CO)c1OCc1ccccc1 ZINC000166336545 398994133 /nfs/dbraw/zinc/99/41/33/398994133.db2.gz AMRPAHQTOWTLSJ-OAHLLOKOSA-N 0 0 322.788 2.823 10 0 DFAERN CNC(=O)CNc1nc2ccc(C)cc2c(-c2ccccc2)n1 ZINC000006521566 181348918 /nfs/dbraw/zinc/34/89/18/181348918.db2.gz ANNHYLHMANWTIB-UHFFFAOYSA-N 0 0 306.369 2.763 10 0 DFAERN CCOc1ccc(NC(=O)C[C@@H]([NH2+]CCC(C)C)C(=O)[O-])cc1 ZINC000006595758 181359348 /nfs/dbraw/zinc/35/93/48/181359348.db2.gz RDGRPLKZNJFTJU-OAHLLOKOSA-N 0 0 322.405 2.503 10 0 DFAERN CC(C)OCCCNC(=O)c1nnc(-c2cccc(Cl)c2)o1 ZINC000006822597 181395561 /nfs/dbraw/zinc/39/55/61/181395561.db2.gz UMMKLAMQJMLWSB-UHFFFAOYSA-N 0 0 323.780 2.935 10 0 DFAERN COC(=O)CCNc1cc(C(C)(C)C)nc(-c2ccccn2)n1 ZINC000091692026 193092631 /nfs/dbraw/zinc/09/26/31/193092631.db2.gz RSVZFWUVLZLGDI-UHFFFAOYSA-N 0 0 314.389 2.811 10 0 DFAERN O=C(NC[C@H]1CCCN1c1ncccn1)c1ccccc1Cl ZINC000618255989 399053829 /nfs/dbraw/zinc/05/38/29/399053829.db2.gz BNBUNRWTLYOREU-GFCCVEGCSA-N 0 0 316.792 2.529 10 0 DFAERN Cc1nn(C)c2nc3c(c(N)c12)C(=O)C[C@H](c1ccc(F)cc1)C3 ZINC000618257167 399053852 /nfs/dbraw/zinc/05/38/52/399053852.db2.gz TULJWYLIYQXOQQ-LLVKDONJSA-N 0 0 324.359 2.911 10 0 DFAERN Cc1cc(C)n([C@H](CNC(=O)c2ccno2)c2ccsc2)n1 ZINC000618256558 399054026 /nfs/dbraw/zinc/05/40/26/399054026.db2.gz UNHDSQQZXLHGEG-CYBMUJFWSA-N 0 0 316.386 2.569 10 0 DFAERN Cn1nncc1C(=O)N1CCCCC[C@@H]1/C=C\c1ccccc1 ZINC000606441913 399071553 /nfs/dbraw/zinc/07/15/53/399071553.db2.gz BHTBKZHAOJCIBL-YUQCYMQKSA-N 0 0 310.401 2.913 10 0 DFAERN CCO/C=C\c1nc(-c2cccc(CN3CCOCC3)c2)no1 ZINC000606445874 399073132 /nfs/dbraw/zinc/07/31/32/399073132.db2.gz MQFMZJPFADMFIB-TWGQIWQCSA-N 0 0 315.373 2.576 10 0 DFAERN CCOC(=O)c1cc(=O)n2c(-c3ccccc3)csc2n1 ZINC000255998265 202918241 /nfs/dbraw/zinc/91/82/41/202918241.db2.gz QYBQVMXVZGTCER-UHFFFAOYSA-N 0 0 300.339 2.600 10 0 DFAERN COC(=O)Nc1nc2cc([S@](=O)c3cccs3)ccc2[nH]1 ZINC000255994338 202918708 /nfs/dbraw/zinc/91/87/08/202918708.db2.gz PHTUVTVAYPXKCI-NRFANRHFSA-N 0 0 321.383 2.969 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1COc1ccnc(Cl)n1 ZINC000095085842 193419800 /nfs/dbraw/zinc/41/98/00/193419800.db2.gz AEGKKJMFKRWAHI-JTQLQIEISA-N 0 0 313.785 2.908 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H](C[S@](=O)c2ccncc2)C1 ZINC000095085588 193419946 /nfs/dbraw/zinc/41/99/46/193419946.db2.gz QSIFMGLHMQMCTB-WHEQGISXSA-N 0 0 324.446 2.836 10 0 DFAERN CC(C)(C)OC(=O)NCC1CCN(CC(=O)c2ccco2)CC1 ZINC000095087827 193420935 /nfs/dbraw/zinc/42/09/35/193420935.db2.gz RHWRHQTVLRUCCN-UHFFFAOYSA-N 0 0 322.405 2.699 10 0 DFAERN Cc1cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)nc(Cl)n1 ZINC000095089759 193421543 /nfs/dbraw/zinc/42/15/43/193421543.db2.gz WUOZUKMZJICYJI-JTQLQIEISA-N 0 0 312.801 2.542 10 0 DFAERN Cc1ccnc([S@](=O)C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1 ZINC000095090362 193422294 /nfs/dbraw/zinc/42/22/94/193422294.db2.gz RCPGXDFPNWODPA-DMZKTXOQSA-N 0 0 324.446 2.755 10 0 DFAERN CCOC(=O)c1noc2cc(I)ccc21 ZINC000096321010 193613639 /nfs/dbraw/zinc/61/36/39/193613639.db2.gz COIPFUHZHLJPFI-UHFFFAOYSA-N 0 0 317.082 2.609 10 0 DFAERN CCC(CC)NC(=O)[C@@H]1CC(=O)N(c2ccc(C)c(C)c2)C1 ZINC000008265753 181541772 /nfs/dbraw/zinc/54/17/72/181541772.db2.gz DHROSCALCXDJNE-CQSZACIVSA-N 0 0 302.418 2.961 10 0 DFAERN CCN(C(=O)Cn1c2ccccc2nc1CCO)c1ccccc1 ZINC000008786120 181586738 /nfs/dbraw/zinc/58/67/38/181586738.db2.gz HDVXPWXMTFCMBQ-UHFFFAOYSA-N 0 0 323.396 2.624 10 0 DFAERN CCCCNC(=S)NC(=O)c1cccc(OCCOCC)c1 ZINC000010472190 181672157 /nfs/dbraw/zinc/67/21/57/181672157.db2.gz PDADAHPTPLRPKP-UHFFFAOYSA-N 0 0 324.446 2.506 10 0 DFAERN COc1ccc(C(=O)Nc2ccc3c(c2)N(C(C)=O)CC3)cc1 ZINC000013695968 181880951 /nfs/dbraw/zinc/88/09/51/181880951.db2.gz UVZPGLJYNNRUJU-UHFFFAOYSA-N 0 0 310.353 2.857 10 0 DFAERN COc1ccc(CCNC(=S)NCCC(C)C)cc1OC ZINC000013821220 181902038 /nfs/dbraw/zinc/90/20/38/181902038.db2.gz KOHDVRGHSLPTRJ-UHFFFAOYSA-N 0 0 310.463 2.757 10 0 DFAERN COc1ccc(CC(=O)NC(=S)Nc2ccccc2F)cc1 ZINC000013988638 181915792 /nfs/dbraw/zinc/91/57/92/181915792.db2.gz SPSHKYDDFVBAAR-UHFFFAOYSA-N 0 0 318.373 2.890 10 0 DFAERN CCOc1ccccc1C(=O)NC(=S)Nc1ccc(O)cc1 ZINC000014019982 181920234 /nfs/dbraw/zinc/92/02/34/181920234.db2.gz XSTRIAZSKTXCAO-UHFFFAOYSA-N 0 0 316.382 2.918 10 0 DFAERN CCCCC(=O)NC(=S)Nc1ccc(OCCOC)cc1 ZINC000014646608 181963587 /nfs/dbraw/zinc/96/35/87/181963587.db2.gz QKSNHABVZDOSBZ-UHFFFAOYSA-N 0 0 310.419 2.715 10 0 DFAERN CCC(CC)NC(=O)[C@@H]1CC(=O)N(c2cc(C)ccc2C)C1 ZINC000015464606 182004131 /nfs/dbraw/zinc/00/41/31/182004131.db2.gz MJIBRCNXOXORHL-CQSZACIVSA-N 0 0 302.418 2.961 10 0 DFAERN CCC(C)(C)NC(=O)[C@H]1CC(=O)N(c2cc(C)ccc2C)C1 ZINC000015464941 182004286 /nfs/dbraw/zinc/00/42/86/182004286.db2.gz LYVLOSRXHSOVQE-AWEZNQCLSA-N 0 0 302.418 2.961 10 0 DFAERN CN1c2ccccc2[C@@](O)(CC(=O)c2cc3ccccc3o2)C1=O ZINC000016189243 182036658 /nfs/dbraw/zinc/03/66/58/182036658.db2.gz YJQQZTVYCXYWGA-IBGZPJMESA-N 0 0 321.332 2.870 10 0 DFAERN CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(O)cc1 ZINC000019733529 182138901 /nfs/dbraw/zinc/13/89/01/182138901.db2.gz YQCZAPHBOUXGHA-UHFFFAOYSA-N 0 0 305.399 2.992 10 0 DFAERN Cc1ccc(C)c(S(=O)(=O)Nc2ccc(CCO)cc2)c1 ZINC000019781518 182147665 /nfs/dbraw/zinc/14/76/65/182147665.db2.gz OYHSLOZCEJWZJZ-UHFFFAOYSA-N 0 0 305.399 2.639 10 0 DFAERN O=C([C@@H]1CNc2ccccc2O1)N1CCc2sccc2C1 ZINC000019809583 182152526 /nfs/dbraw/zinc/15/25/26/182152526.db2.gz QVKAPXUPXUWMQR-AWEZNQCLSA-N 0 0 300.383 2.506 10 0 DFAERN C/C(=C\c1ccccc1)C(=O)Nc1ccc2c(c1)C(=O)NC2=O ZINC000019815323 182153279 /nfs/dbraw/zinc/15/32/79/182153279.db2.gz SUNMCXDUTJXDDT-PKNBQFBNSA-N 0 0 306.321 2.612 10 0 DFAERN O=C1c2ccc(Br)cc2N(Cc2ccccn2)C1=O ZINC000019967171 182171050 /nfs/dbraw/zinc/17/10/50/182171050.db2.gz NDHPOTPRBROIRT-UHFFFAOYSA-N 0 0 317.142 2.574 10 0 DFAERN C[C@H](CCc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1 ZINC000019979230 182172952 /nfs/dbraw/zinc/17/29/52/182172952.db2.gz RBYGGOMENBHJFQ-CYBMUJFWSA-N 0 0 304.415 2.767 10 0 DFAERN Nc1cc(Cl)ccc1NC(=O)CCCn1ccccc1=O ZINC000019979021 182173258 /nfs/dbraw/zinc/17/32/58/182173258.db2.gz JMLUXFAHBUNQDE-UHFFFAOYSA-N 0 0 305.765 2.503 10 0 DFAERN C[C@@H](Sc1nncs1)C(=O)Nc1ccc(Cl)c(N)c1 ZINC000020011224 182177733 /nfs/dbraw/zinc/17/77/33/182177733.db2.gz GXPGZZPJFSNZRF-ZCFIWIBFSA-N 0 0 314.823 2.893 10 0 DFAERN COc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1Cl ZINC000020018021 182178715 /nfs/dbraw/zinc/17/87/15/182178715.db2.gz BRTDENMCFDJYPQ-UHFFFAOYSA-N 0 0 312.778 2.732 10 0 DFAERN COc1ccc(CCNC(=O)c2cc(Cl)ccc2N)cc1 ZINC000020020634 182178872 /nfs/dbraw/zinc/17/88/72/182178872.db2.gz GRFSBBXCYMQBLD-UHFFFAOYSA-N 0 0 304.777 2.903 10 0 DFAERN CCOc1ccccc1-c1nc(C)c(C(=O)OC)c(=S)[nH]1 ZINC000020023245 182179800 /nfs/dbraw/zinc/17/98/00/182179800.db2.gz QGMHAFRSEMGWFN-UHFFFAOYSA-N 0 0 304.371 2.926 10 0 DFAERN O=C(CNCc1ccco1)Nc1ccc(Br)cc1 ZINC000020056675 182184160 /nfs/dbraw/zinc/18/41/60/182184160.db2.gz GMWRTIBSEFPVIH-UHFFFAOYSA-N 0 0 309.163 2.770 10 0 DFAERN C[C@@H](OCC(F)(F)F)C(=O)Nc1nc2ccc(N)cc2s1 ZINC000020009309 182176701 /nfs/dbraw/zinc/17/67/01/182176701.db2.gz PSBYPYCWDIGPQQ-ZCFIWIBFSA-N 0 0 319.308 2.784 10 0 DFAERN Cc1ccc(C(=O)NC2=N[C@H]3CC(C)(C)CC(=O)[C@H]3S2)cc1 ZINC000020366708 182211840 /nfs/dbraw/zinc/21/18/40/182211840.db2.gz JFMKNEYPCNHZCB-JSGCOSHPSA-N 0 0 316.426 2.954 10 0 DFAERN Nc1cc(=O)[nH]c(SCc2ccc(OC(F)(F)F)cc2)n1 ZINC000020368676 182212559 /nfs/dbraw/zinc/21/25/59/182212559.db2.gz UVMNLUAKEBPYGG-UHFFFAOYSA-N 0 0 317.292 2.543 10 0 DFAERN Cc1ccccc1C1=NN=C(N2C[C@@H](C)O[C@@H](C)C2)SC1 ZINC000020478299 182222193 /nfs/dbraw/zinc/22/21/93/182222193.db2.gz NIMLKSSNFSSYDV-BETUJISGSA-N 0 0 303.431 2.911 10 0 DFAERN CC(C)c1noc([C@@H]2C[C@H](NC(=O)C3CCCCC3)CN2C)n1 ZINC000020464287 182221127 /nfs/dbraw/zinc/22/11/27/182221127.db2.gz JAOWCHFRMFTXAT-KBPBESRZSA-N 0 0 320.437 2.635 10 0 DFAERN Cc1cccc(C)c1NS(=O)(=O)c1ccc(C(N)=S)cc1 ZINC000020567025 182233044 /nfs/dbraw/zinc/23/30/44/182233044.db2.gz YFPLKIUUPMTECJ-UHFFFAOYSA-N 0 0 320.439 2.738 10 0 DFAERN COc1ccc(C)cc1C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000020893071 182252224 /nfs/dbraw/zinc/25/22/24/182252224.db2.gz IQVPMZBLKNOZBQ-UHFFFAOYSA-N 0 0 324.424 2.962 10 0 DFAERN C[C@H](N[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1Cl ZINC000021813491 182292603 /nfs/dbraw/zinc/29/26/03/182292603.db2.gz UQIFLQQSWFEISL-WCBMZHEXSA-N 0 0 308.230 2.831 10 0 DFAERN CCN(CC)S(=O)(=O)c1cc2c3c(c1)c(C)c(C)n3CC2 ZINC000022014100 182303558 /nfs/dbraw/zinc/30/35/58/182303558.db2.gz LWGYKFIPHYEOHG-UHFFFAOYSA-N 0 0 306.431 2.845 10 0 DFAERN CC[C@H](C)NC(=O)c1cc(OC)cc(Br)c1OC ZINC000022618870 182328723 /nfs/dbraw/zinc/32/87/23/182328723.db2.gz LJDDSFFMDSUHBV-QMMMGPOBSA-N 0 0 316.195 2.995 10 0 DFAERN COC(=O)[C@H](C)NC(=O)/C=C/c1ccc(Cl)cc1Cl ZINC000032979652 182685633 /nfs/dbraw/zinc/68/56/33/182685633.db2.gz PHBCFKOUMMFHEP-JQTRYQTASA-N 0 0 302.157 2.684 10 0 DFAERN Cc1ccc(OC[C@H]2CN(C(=O)c3cccs3)CCO2)cc1 ZINC000037545436 182905866 /nfs/dbraw/zinc/90/58/66/182905866.db2.gz AKPJVOBSTSLTDT-OAHLLOKOSA-N 0 0 317.410 2.977 10 0 DFAERN CC(C)CNC(=O)[C@H]1CCN(c2ccc(F)c(Cl)c2)C1=O ZINC000037572968 182909904 /nfs/dbraw/zinc/90/99/04/182909904.db2.gz GXIYXGJODURSPU-LLVKDONJSA-N 0 0 312.772 2.604 10 0 DFAERN Cc1cc(C)n2c(nnc2-c2ccc(Br)cc2N)n1 ZINC000037742653 182922519 /nfs/dbraw/zinc/92/25/19/182922519.db2.gz SPKNCSNAMCVRCG-UHFFFAOYSA-N 0 0 318.178 2.753 10 0 DFAERN CCCOc1ccc(N[C@@H]2CCS(=O)(=O)C2)cc1Cl ZINC000037789382 182926149 /nfs/dbraw/zinc/92/61/49/182926149.db2.gz BDXVLDCPYFJZEI-LLVKDONJSA-N 0 0 303.811 2.728 10 0 DFAERN CC[C@H](C)[C@H](NC(=O)c1cnc(Cl)c(Cl)c1)C(=O)OC ZINC000037975873 182948270 /nfs/dbraw/zinc/94/82/70/182948270.db2.gz FGUMVKKQNURXBW-XVKPBYJWSA-N 0 0 319.188 2.706 10 0 DFAERN O=S(=O)(c1ccnc(Cl)c1)N1CCc2sccc2C1 ZINC000038008376 182960868 /nfs/dbraw/zinc/96/08/68/182960868.db2.gz XAGNMEWBYUXBED-UHFFFAOYSA-N 0 0 314.819 2.544 10 0 DFAERN CC[C@H](C)NC(=O)CCNc1ccc(Br)cn1 ZINC000038015070 182964338 /nfs/dbraw/zinc/96/43/38/182964338.db2.gz DQJGZHKWTFGXGE-VIFPVBQESA-N 0 0 300.200 2.561 10 0 DFAERN Cc1ccnc(NC(=O)c2cn(C)c3c(F)cccc3c2=O)c1 ZINC000039963080 183024933 /nfs/dbraw/zinc/02/49/33/183024933.db2.gz NWLFJQYQTQCMOQ-UHFFFAOYSA-N 0 0 311.316 2.633 10 0 DFAERN COc1ccc(NC(=O)c2cnc3c(OC)cccc3c2O)cc1 ZINC000039962838 183025162 /nfs/dbraw/zinc/02/51/62/183025162.db2.gz DIYULPGTTFOUIP-UHFFFAOYSA-N 0 0 324.336 2.798 10 0 DFAERN Cc1cccnc1NC(=O)c1cn(C)c2c(F)cccc2c1=O ZINC000039963078 183025225 /nfs/dbraw/zinc/02/52/25/183025225.db2.gz VUIVUFNVTOUQLF-UHFFFAOYSA-N 0 0 311.316 2.633 10 0 DFAERN COCc1c(C(=O)Nc2ccc(C)cc2)nnn1-c1ccccc1 ZINC000040179208 183044630 /nfs/dbraw/zinc/04/46/30/183044630.db2.gz MRPQVULWBHIVOO-UHFFFAOYSA-N 0 0 322.368 2.974 10 0 DFAERN COc1ccc(Oc2ccc(C(=O)N3CCOCC3)cc2)cc1 ZINC000040179191 183044755 /nfs/dbraw/zinc/04/47/55/183044755.db2.gz KAOVZNRDTNAXQC-UHFFFAOYSA-N 0 0 313.353 2.960 10 0 DFAERN C=CC(=O)NCc1nc2ccccc2n1Cc1ccc(OC)cc1 ZINC000040194105 183044847 /nfs/dbraw/zinc/04/48/47/183044847.db2.gz RCVOUECNZPVSSP-UHFFFAOYSA-N 0 0 321.380 2.895 10 0 DFAERN COc1ccccc1Cn1c(CCNC(C)=O)nc2ccccc21 ZINC000040197521 183044887 /nfs/dbraw/zinc/04/48/87/183044887.db2.gz PSAUNTUAQOBPAT-UHFFFAOYSA-N 0 0 323.396 2.772 10 0 DFAERN CCCCCCn1c(CNC(=O)COC)nc2ccccc21 ZINC000040275329 183050719 /nfs/dbraw/zinc/05/07/19/183050719.db2.gz ZGEGBBSCRHHHIC-UHFFFAOYSA-N 0 0 303.406 2.879 10 0 DFAERN CCCNc1ncnc(Nc2ccc(C(=O)OCC)cc2)c1N ZINC000040707741 183121290 /nfs/dbraw/zinc/12/12/90/183121290.db2.gz RHELNTMEUSVQFB-UHFFFAOYSA-N 0 0 315.377 2.801 10 0 DFAERN Cc1cccc(Nc2ncnc(Nc3cccc(C)n3)c2N)n1 ZINC000040685203 183117042 /nfs/dbraw/zinc/11/70/42/183117042.db2.gz MBPWLKXUHUECIH-UHFFFAOYSA-N 0 0 307.361 2.953 10 0 DFAERN Cc1cc(Nc2ncnc(NCc3ccc(F)cc3)c2N)no1 ZINC000040681131 183117386 /nfs/dbraw/zinc/11/73/86/183117386.db2.gz ORAYLCNMJOOOFV-UHFFFAOYSA-N 0 0 314.324 2.850 10 0 DFAERN CCNc1ncnc(Nc2cc(Cl)c(OC)cc2OC)c1N ZINC000040707500 183120539 /nfs/dbraw/zinc/12/05/39/183120539.db2.gz LLFFIMVIUPJOTN-UHFFFAOYSA-N 0 0 323.784 2.905 10 0 DFAERN CCOc1ncnc(Nc2ccccc2Br)c1N ZINC000040781438 183133018 /nfs/dbraw/zinc/13/30/18/183133018.db2.gz MKEHMMQVKUMEGE-UHFFFAOYSA-N 0 0 309.167 2.964 10 0 DFAERN CCc1ccc(OCC(=O)NC(C)C)c(Br)c1 ZINC000040944074 183149935 /nfs/dbraw/zinc/14/99/35/183149935.db2.gz XHOUPGOQGFTGBF-UHFFFAOYSA-N 0 0 300.196 2.915 10 0 DFAERN CCc1ccc(N(C(C)=O)S(=O)(=O)c2ccccc2)cc1 ZINC000040966173 183152762 /nfs/dbraw/zinc/15/27/62/183152762.db2.gz YJBYCNAWWIEVAY-UHFFFAOYSA-N 0 0 303.383 2.991 10 0 DFAERN CCOc1ccc(N(C(C)=O)S(=O)(=O)c2ccccc2)cc1 ZINC000040966179 183152795 /nfs/dbraw/zinc/15/27/95/183152795.db2.gz SHCWHRCVCHPFDG-UHFFFAOYSA-N 0 0 319.382 2.827 10 0 DFAERN COC(=O)c1cc(Cl)c(NC(=O)c2ccccn2)cc1OC ZINC000041005237 183155122 /nfs/dbraw/zinc/15/51/22/183155122.db2.gz WXFNFAWURLYZRU-UHFFFAOYSA-N 0 0 320.732 2.783 10 0 DFAERN CC(=O)c1sc(NC(=O)COc2ccccc2C)nc1C ZINC000040870545 183145051 /nfs/dbraw/zinc/14/50/51/183145051.db2.gz MYQQXQJJWRXQQW-UHFFFAOYSA-N 0 0 304.371 2.980 10 0 DFAERN COC[C@@H](C)N(C)CC(=O)c1ccc(Br)cc1 ZINC000042518876 183279752 /nfs/dbraw/zinc/27/97/52/183279752.db2.gz SCMKTFZSUBAXSA-SNVBAGLBSA-N 0 0 300.196 2.599 10 0 DFAERN CC(C)N(CCC(N)=S)C(=O)c1ccc(Br)o1 ZINC000042528698 183280851 /nfs/dbraw/zinc/28/08/51/183280851.db2.gz DVPSEGVOVSMWTJ-UHFFFAOYSA-N 0 0 319.224 2.569 10 0 DFAERN CC[C@H](C)N(CCOC)C(=O)c1cc(Br)cn1C ZINC000042592361 183288937 /nfs/dbraw/zinc/28/89/37/183288937.db2.gz RDHFFCHSVAVRKI-JTQLQIEISA-N 0 0 317.227 2.675 10 0 DFAERN O=c1c2c(nnn1Cc1ccccc1)N(c1ccccc1)NC2 ZINC000105974065 194176390 /nfs/dbraw/zinc/17/63/90/194176390.db2.gz DJTNOFZBRSYANF-JKSUJKDBSA-N 0 0 305.341 2.844 10 0 DFAERN O=C(c1ccc(Br)c(F)c1)N1CCCC[C@H]1CO ZINC000049840752 183760432 /nfs/dbraw/zinc/76/04/32/183760432.db2.gz MPIVZLCXTWYEHC-JTQLQIEISA-N 0 0 316.170 2.575 10 0 DFAERN CCNc1ncc(Br)cc1C(=O)Nc1cccnc1 ZINC000050726861 183801872 /nfs/dbraw/zinc/80/18/72/183801872.db2.gz AWRRMDDEJSHLOM-UHFFFAOYSA-N 0 0 321.178 2.923 10 0 DFAERN CCOC(=O)c1cnc(Cc2c(F)cccc2Cl)nc1N ZINC000058039977 184070428 /nfs/dbraw/zinc/07/04/28/184070428.db2.gz QQABCBZDRSUJGF-UHFFFAOYSA-N 0 0 309.728 2.619 10 0 DFAERN COCCN(CCOC)C(=O)/C=C/c1ccc(C(C)C)cc1 ZINC000058060058 184071925 /nfs/dbraw/zinc/07/19/25/184071925.db2.gz KHCZEMPJBYDZHY-JXMROGBWSA-N 0 0 305.418 2.945 10 0 DFAERN C[C@@H](NS(=O)(=O)c1cc(N)ccc1F)c1ccsc1 ZINC000061360505 184168741 /nfs/dbraw/zinc/16/87/41/184168741.db2.gz HDSUIUXFLHTPKQ-MRVPVSSYSA-N 0 0 300.380 2.509 10 0 DFAERN Nc1cc(NC(=O)CSC2CCOCC2)ccc1Cl ZINC000062053942 184203341 /nfs/dbraw/zinc/20/33/41/184203341.db2.gz MHBQEJBSDDGBLX-UHFFFAOYSA-N 0 0 300.811 2.773 10 0 DFAERN CC(C)CCCNC(=O)c1cc(Br)cnc1N ZINC000062098103 184206082 /nfs/dbraw/zinc/20/60/82/184206082.db2.gz DDPGWFXOVBZAHD-UHFFFAOYSA-N 0 0 300.200 2.592 10 0 DFAERN NC(=S)[C@@H]1CCC[C@H]1NC(=O)c1cc(Cl)ccc1F ZINC000061885687 184191893 /nfs/dbraw/zinc/19/18/93/184191893.db2.gz BWYVHLQYYXDGKK-LDYMZIIASA-N 0 0 300.786 2.664 10 0 DFAERN NC(=S)[C@H]1CCC[C@H]1NC(=O)c1c(F)cccc1Cl ZINC000061885711 184192275 /nfs/dbraw/zinc/19/22/75/184192275.db2.gz WGIADCYRXREFJY-OIBJUYFYSA-N 0 0 300.786 2.664 10 0 DFAERN COc1ccc(C)cc1NC(=O)c1ccc2oc(=O)n(C)c2c1 ZINC000064894420 184305542 /nfs/dbraw/zinc/30/55/42/184305542.db2.gz XZZOJLIAHIGOOO-UHFFFAOYSA-N 0 0 312.325 2.701 10 0 DFAERN O=C1C[C@@H](c2noc(C3CCC3)n2)CN1c1ccc(F)cc1 ZINC000065259455 184319016 /nfs/dbraw/zinc/31/90/16/184319016.db2.gz OVZZFBOSEASNNY-LLVKDONJSA-N 0 0 301.321 2.997 10 0 DFAERN CN(C)C(=O)c1ccc(NC(=O)CCc2ccccc2N)cc1 ZINC000066153806 184393842 /nfs/dbraw/zinc/39/38/42/184393842.db2.gz BWGMTXKIGZUAJU-UHFFFAOYSA-N 0 0 311.385 2.542 10 0 DFAERN Nc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccccc2)cc1 ZINC000616610903 399489388 /nfs/dbraw/zinc/48/93/88/399489388.db2.gz ZIUICXFUXAAOEC-INIZCTEOSA-N 0 0 302.399 2.795 10 0 DFAERN O=S(=O)(c1ccccc1)N1C[C@H](C(F)F)Nc2ccccc21 ZINC000616585535 399487026 /nfs/dbraw/zinc/48/70/26/399487026.db2.gz RAAAPWGENMLJMB-CYBMUJFWSA-N 0 0 324.352 2.941 10 0 DFAERN CC(=O)[C@@H]1CCN(S(=O)(=O)c2ccccc2)c2ccccc21 ZINC000616585667 399487057 /nfs/dbraw/zinc/48/70/57/399487057.db2.gz CGEYSHNHBOCBKV-HNNXBMFYSA-N 0 0 315.394 2.958 10 0 DFAERN CCOC(=O)c1ccccc1[C@H]1CCN(C(=O)OCC)CCO1 ZINC000616594736 399488001 /nfs/dbraw/zinc/48/80/01/399488001.db2.gz RDCPQWOZNNNZSS-OAHLLOKOSA-N 0 0 321.373 2.783 10 0 DFAERN CS(=O)(=O)N1CCC[C@@H](c2cccc3ccncc32)CC1 ZINC000616600531 399488325 /nfs/dbraw/zinc/48/83/25/399488325.db2.gz CRULZWIMKRGVJT-CQSZACIVSA-N 0 0 304.415 2.764 10 0 DFAERN CS(=O)(=O)N1CCC[C@@H](c2ccnc3ccccc32)CC1 ZINC000616603594 399488487 /nfs/dbraw/zinc/48/84/87/399488487.db2.gz ZDKPJOUVPDLXIG-CYBMUJFWSA-N 0 0 304.415 2.764 10 0 DFAERN CS(=O)(=O)N1CCC[C@H](c2cccc3cnccc32)CC1 ZINC000616601943 399488509 /nfs/dbraw/zinc/48/85/09/399488509.db2.gz WFHQAXIGTKQDQP-ZDUSSCGKSA-N 0 0 304.415 2.764 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@@H]1c1cc[nH]n1 ZINC000616625527 399490694 /nfs/dbraw/zinc/49/06/94/399490694.db2.gz PZYOQKWMRCVCKY-OAHLLOKOSA-N 0 0 305.403 2.716 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@@H]1c1ncco1 ZINC000616625523 399490816 /nfs/dbraw/zinc/49/08/16/399490816.db2.gz PXYMFZANWYKHGM-CQSZACIVSA-N 0 0 306.387 2.981 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCC[C@H](c2cocn2)CC1 ZINC000616631051 399492517 /nfs/dbraw/zinc/49/25/17/399492517.db2.gz QDQFNPBIQNEVQL-ZDUSSCGKSA-N 0 0 306.387 2.633 10 0 DFAERN Nc1ccccc1[C@H]1CCCN1S(=O)(=O)c1ccccc1 ZINC000616633178 399493018 /nfs/dbraw/zinc/49/30/18/399493018.db2.gz IVYMCJUJRQSXQG-MRXNPFEDSA-N 0 0 302.399 2.795 10 0 DFAERN CC(C)(C)OC(=O)N1CCN[C@@H](c2cccc3ccnnc32)C1 ZINC000616633440 399493119 /nfs/dbraw/zinc/49/31/19/399493119.db2.gz WUGYTBFMSWSGQX-CQSZACIVSA-N 0 0 314.389 2.511 10 0 DFAERN CC(C)(C)OC(=O)N1CCNC[C@@H]1c1cc2ccccc2nn1 ZINC000616636312 399493302 /nfs/dbraw/zinc/49/33/02/399493302.db2.gz IVULBQFVJGWFMC-OAHLLOKOSA-N 0 0 314.389 2.511 10 0 DFAERN CC(C)(C)OC(=O)N1CCNC[C@H]1c1ccc2nnccc2c1 ZINC000616635790 399493456 /nfs/dbraw/zinc/49/34/56/399493456.db2.gz MRXZLTWJMNYOAO-HNNXBMFYSA-N 0 0 314.389 2.511 10 0 DFAERN CCOC(=O)c1ccccc1[C@H]1CN(C(=O)OCC)CCCO1 ZINC000616653612 399495013 /nfs/dbraw/zinc/49/50/13/399495013.db2.gz ZCQMKUIGBUJXOT-OAHLLOKOSA-N 0 0 321.373 2.783 10 0 DFAERN CCOC(=O)N1CCCC[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000616655264 399495084 /nfs/dbraw/zinc/49/50/84/399495084.db2.gz SNGNYXQARKVBQE-LBPRGKRZSA-N 0 0 300.399 2.770 10 0 DFAERN CCOC(=O)N1CCOC[C@H](c2cccc3cccnc32)C1 ZINC000616660124 399495590 /nfs/dbraw/zinc/49/55/90/399495590.db2.gz RYLWFPHJQONCEC-CQSZACIVSA-N 0 0 300.358 2.807 10 0 DFAERN COC(=O)N1C[C@@H](c2cccc(C(N)=O)c2)Cc2ccccc21 ZINC000616671564 399496444 /nfs/dbraw/zinc/49/64/44/399496444.db2.gz OAWHZKZILBCOOF-HNNXBMFYSA-N 0 0 310.353 2.698 10 0 DFAERN OCCN1C[C@@H](c2cccc3ccnnc32)Cc2ccccc21 ZINC000616673039 399496942 /nfs/dbraw/zinc/49/69/42/399496942.db2.gz UAAQXDDGCJJAPB-INIZCTEOSA-N 0 0 305.381 2.768 10 0 DFAERN CS(=O)(=O)N1C[C@H](c2ccccc2F)Cc2ccccc21 ZINC000616672760 399496951 /nfs/dbraw/zinc/49/69/51/399496951.db2.gz KFLSKPHGWZLAIY-CYBMUJFWSA-N 0 0 305.374 2.932 10 0 DFAERN CN(C(=O)OC(C)(C)C)[C@@H]1CCN(CCO)c2ccccc21 ZINC000616671957 399497041 /nfs/dbraw/zinc/49/70/41/399497041.db2.gz JEXVCGPICUXDPW-CQSZACIVSA-N 0 0 306.406 2.797 10 0 DFAERN CC(C)(C)OC(=O)NCC[C@@H]1Cc2ccccc2N(CCO)C1 ZINC000616672804 399497118 /nfs/dbraw/zinc/49/71/18/399497118.db2.gz MWHFDCHVKVNDIA-CQSZACIVSA-N 0 0 320.433 2.572 10 0 DFAERN COC(=O)N1CC[C@@H](c2cccc(C(N)=O)c2)c2ccccc21 ZINC000616676539 399497546 /nfs/dbraw/zinc/49/75/46/399497546.db2.gz VABSFJPWJKIWJQ-AWEZNQCLSA-N 0 0 310.353 2.894 10 0 DFAERN CCOC(=O)[C@@H]1CNc2ccccc2N1C(=O)OC(C)(C)C ZINC000616684430 399498393 /nfs/dbraw/zinc/49/83/93/399498393.db2.gz KHPWRYOVTCSNDY-ZDUSSCGKSA-N 0 0 306.362 2.785 10 0 DFAERN CC(C)(C)OC(=O)N1CCCOC[C@@H]1c1ccc(CCO)cc1 ZINC000616646412 399494443 /nfs/dbraw/zinc/49/44/43/399494443.db2.gz SYKPUJOXIKBHFM-MRXNPFEDSA-N 0 0 321.417 2.920 10 0 DFAERN CCOC(=O)N1CCCOC[C@@H]1c1ccc(NC(C)=O)cc1 ZINC000616647487 399494596 /nfs/dbraw/zinc/49/45/96/399494596.db2.gz MDHPDEYUAAIHLF-OAHLLOKOSA-N 0 0 306.362 2.565 10 0 DFAERN NC(=O)N1CCc2ccccc2[C@@H]1c1cnnc2ccccc21 ZINC000616691699 399500131 /nfs/dbraw/zinc/50/01/31/399500131.db2.gz JVJNRTREDLDJHU-QGZVFWFLSA-N 0 0 304.353 2.656 10 0 DFAERN CC(C)(C)OC(=O)N1c2ccccc2NC[C@@H]1c1cnno1 ZINC000616691832 399500227 /nfs/dbraw/zinc/50/02/27/399500227.db2.gz PIRRVUUUUUDSON-GFCCVEGCSA-N 0 0 302.334 2.978 10 0 DFAERN CC(=O)N1c2ccccc2NC[C@H]1CCNC(=O)OC(C)(C)C ZINC000616685286 399498963 /nfs/dbraw/zinc/49/89/63/399498963.db2.gz SRCHCERYCLPJLQ-CYBMUJFWSA-N 0 0 319.405 2.748 10 0 DFAERN NC(=O)N1c2ccccc2NC[C@H]1c1cnnc2ccccc21 ZINC000616685335 399499062 /nfs/dbraw/zinc/49/90/62/399499062.db2.gz SJGKZAVXXFQGIY-INIZCTEOSA-N 0 0 305.341 2.682 10 0 DFAERN COC(=O)N1C[C@@H](c2ccccc2C(N)=O)Nc2ccccc21 ZINC000616686869 399499074 /nfs/dbraw/zinc/49/90/74/399499074.db2.gz SVQQKISOERYJQZ-AWEZNQCLSA-N 0 0 311.341 2.525 10 0 DFAERN O=C1Nc2ccc(Cl)cc2C(c2ccccc2F)=N[C@H]1O ZINC000000715492 296399827 /nfs/dbraw/zinc/39/98/27/296399827.db2.gz FERBACJQVQVCKH-HNNXBMFYSA-N 0 0 304.708 2.587 10 0 DFAERN Fc1cnc(N2C[C@@H]3CCC[C@]3(COc3ccccn3)C2)nc1 ZINC000247512172 257119230 /nfs/dbraw/zinc/11/92/30/257119230.db2.gz ITGUNACMLANPQO-SUMWQHHRSA-N 0 0 314.364 2.696 10 0 DFAERN CCOC(=O)c1cn2c(n1)c(Br)ccc2Cl ZINC000396180483 257103012 /nfs/dbraw/zinc/10/30/12/257103012.db2.gz ZRAUEEFSWHXTHY-UHFFFAOYSA-N 0 0 303.543 2.927 10 0 DFAERN Cc1noc([C@@H]2C[C@H]3OCC[C@H]3[N@H+](Cc3ccc(F)cc3)C2)n1 ZINC000503718400 257208119 /nfs/dbraw/zinc/20/81/19/257208119.db2.gz TWXYQCLCDMFJEB-FVQBIDKESA-N 0 0 317.364 2.664 10 0 DFAERN CCC(CC)C[N@@H+]1C[C@H]2OCCN(Cc3csc(C)n3)[C@@H]2C1 ZINC000503720898 257208596 /nfs/dbraw/zinc/20/85/96/257208596.db2.gz XIIVJTYPFKQWQH-IAGOWNOFSA-N 0 0 323.506 2.773 10 0 DFAERN Cc1ccccc1C(=O)Nc1ccc2c(c1)O[C@H](C)C(=O)N2C ZINC000012122998 134502802 /nfs/dbraw/zinc/50/28/02/134502802.db2.gz ORROKDMBEYMTSH-GFCCVEGCSA-N 0 0 310.353 2.991 10 0 DFAERN O=S(=O)(c1ccnc(Cl)c1)N1CCCc2ccccc21 ZINC000038008328 134704810 /nfs/dbraw/zinc/70/48/10/134704810.db2.gz MPGRGAWTCMTRRZ-UHFFFAOYSA-N 0 0 308.790 2.877 10 0 DFAERN CCC(CC)NC(=O)[C@@H](C)N1CCSc2ccc(N)cc21 ZINC000038051398 134705273 /nfs/dbraw/zinc/70/52/73/134705273.db2.gz KMOCWIIRGYWIMV-LLVKDONJSA-N 0 0 307.463 2.874 10 0 DFAERN C[C@@H](c1cnn(C)c1)N(C)C(=O)c1noc2c1CCCCC2 ZINC000157411442 145218137 /nfs/dbraw/zinc/21/81/37/145218137.db2.gz OKYWTKOEOKAKAM-NSHDSACASA-N 0 0 302.378 2.510 10 0 DFAERN Cc1ccc(C[C@H]2CCCN2C(=O)c2cnn3ccncc23)cc1 ZINC000189007834 145804745 /nfs/dbraw/zinc/80/47/45/145804745.db2.gz QACAKNIMHSCMCY-MRXNPFEDSA-N 0 0 320.396 2.885 10 0 DFAERN Nc1ccc(NC(=O)c2ccc(F)c(Br)c2)cn1 ZINC000226243246 146004562 /nfs/dbraw/zinc/00/45/62/146004562.db2.gz XQPPKPKJCWEQPT-UHFFFAOYSA-N 0 0 310.126 2.818 10 0 DFAERN Nc1cccc2c1CCCN2CC(=O)N1CCc2ccccc21 ZINC000261668776 146256765 /nfs/dbraw/zinc/25/67/65/146256765.db2.gz GXVXKFVHYCHLBL-UHFFFAOYSA-N 0 0 307.397 2.611 10 0 DFAERN C[C@@H](NC(=O)CN1CCCc2c(N)cccc21)c1cccs1 ZINC000261860210 146290266 /nfs/dbraw/zinc/29/02/66/146290266.db2.gz FWPMOWDLFGZTFW-GFCCVEGCSA-N 0 0 315.442 2.960 10 0 DFAERN CC[C@H](NC(=O)c1ccc(CNC(N)=O)cc1)c1cccs1 ZINC000262052570 146327311 /nfs/dbraw/zinc/32/73/11/146327311.db2.gz WKSZHYMUABBOLG-ZDUSSCGKSA-N 0 0 317.414 2.798 10 0 DFAERN CS(=O)(=O)c1ccc(CN2CCCc3c(N)cccc32)cc1 ZINC000262492104 146364930 /nfs/dbraw/zinc/36/49/30/146364930.db2.gz LCDAALJYHAEHKC-UHFFFAOYSA-N 0 0 316.426 2.625 10 0 DFAERN O=c1[nH]ccc2c1CN(c1nc(C3CC3)nc3c1CCC3)CC2 ZINC000330217395 296594679 /nfs/dbraw/zinc/59/46/79/296594679.db2.gz NVXGISAXPYIIEO-UHFFFAOYSA-N 0 0 308.385 2.506 10 0 DFAERN O=c1[n-]c(C2CC[NH+](C[C@@H]3CCCC(F)(F)C3)CC2)n[nH]1 ZINC000329608686 304846218 /nfs/dbraw/zinc/84/62/18/304846218.db2.gz BRCAGJOCJBGHQE-SNVBAGLBSA-N 0 0 300.353 2.515 10 0 DFAERN Cc1cc(Br)cc(C(=O)N2CCCC[C@@H]2CO)c1 ZINC000131051698 196136163 /nfs/dbraw/zinc/13/61/63/196136163.db2.gz FZSHXIREQMPWNJ-CYBMUJFWSA-N 0 0 312.207 2.745 10 0 DFAERN O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)no[n+]2[O-] ZINC000000161275 425540246 /nfs/dbraw/zinc/54/02/46/425540246.db2.gz RROGFXMRQACMJH-UHFFFAOYSA-N 0 0 304.693 2.759 10 0 DFAERN COc1cccc2sc(-n3cnc4ccc(N)cc4c3=O)nc21 ZINC000011848679 425713811 /nfs/dbraw/zinc/71/38/11/425713811.db2.gz QXCCJDWAPNIZCQ-UHFFFAOYSA-N 0 0 324.365 2.586 10 0 DFAERN Nc1nc2ncc(-c3ccccc3)nc2c(N2CCCCC2)n1 ZINC000013474483 425755191 /nfs/dbraw/zinc/75/51/91/425755191.db2.gz WDQYBWDVNUOSGP-UHFFFAOYSA-N 0 0 306.373 2.659 10 0 DFAERN COc1ccnc(C[S@@](=O)c2nc3c(cc(F)cc3F)[nH]2)c1 ZINC000013603892 425756981 /nfs/dbraw/zinc/75/69/81/425756981.db2.gz DIEUMUPLDKSAPI-QFIPXVFZSA-N 0 0 323.324 2.553 10 0 DFAERN O=C1NC(=O)N(Cc2ccccc2)CCN1Cc1ccccc1 ZINC000013652000 425758957 /nfs/dbraw/zinc/75/89/57/425758957.db2.gz COZOBWSJKVWTNP-UHFFFAOYSA-N 0 0 309.369 2.834 10 0 DFAERN C/C(=C\c1ccc(-c2ccccc2)cc1)C(=O)OC[C@@H](O)CO ZINC000027654241 425817906 /nfs/dbraw/zinc/81/79/06/425817906.db2.gz TUDARVHBBDCAHK-BJRSVTDJSA-N 0 0 312.365 2.653 10 0 DFAERN COc1ccc(Cc2cccc3c2C(=O)NC3=O)cc1Cl ZINC000028278414 425821324 /nfs/dbraw/zinc/82/13/24/425821324.db2.gz QPSGOWDOHBOURZ-UHFFFAOYSA-N 0 0 301.729 2.823 10 0 DFAERN CC[C@H](C)NC(=O)[C@@H]1CCN(c2cccc(Cl)c2C)C1=O ZINC000037574365 425848630 /nfs/dbraw/zinc/84/86/30/425848630.db2.gz ZUXWSBKXCHCJGV-JQWIXIFHSA-N 0 0 308.809 2.916 10 0 DFAERN CC[C@@H](C)NC(=O)[C@H]1CCN(c2ccc(C)c(Cl)c2)C1=O ZINC000037570825 425848644 /nfs/dbraw/zinc/84/86/44/425848644.db2.gz PQFKLSUXPGBCNF-DGCLKSJQSA-N 0 0 308.809 2.916 10 0 DFAERN c1csc(-c2cnc(CN3CCC[C@@H](c4nnc[nH]4)C3)o2)c1 ZINC000333098843 268374311 /nfs/dbraw/zinc/37/43/11/268374311.db2.gz UYCGFMHLMOMMHR-LLVKDONJSA-N 0 0 315.402 2.901 10 0 DFAERN COc1cnc(NC(=O)N2Cc3ccccc3C3(CCC3)C2)nc1 ZINC000333162984 268378778 /nfs/dbraw/zinc/37/87/78/268378778.db2.gz HSSFGIDOLOVMAJ-UHFFFAOYSA-N 0 0 324.384 2.955 10 0 DFAERN CCO[C@@H]1C[C@@H](N(C)C(=O)c2ccnc3[nH]c(C)nc32)C1(C)C ZINC000333190118 268381347 /nfs/dbraw/zinc/38/13/47/268381347.db2.gz VOTBNBBGKDOHPQ-CHWSQXEVSA-N 0 0 316.405 2.542 10 0 DFAERN CC1=C(C)CN(c2nnc(-c3cnn(C)c3)n2C(C)C)CC1 ZINC000333213410 268383265 /nfs/dbraw/zinc/38/32/65/268383265.db2.gz KKWRCYLADZIFEW-UHFFFAOYSA-N 0 0 300.410 2.806 10 0 DFAERN CC(C)n1c(C2CC2)nnc1N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000333223429 268384315 /nfs/dbraw/zinc/38/43/15/268384315.db2.gz MQZMSAMKXBRPAW-RHSMWYFYSA-N 0 0 304.438 2.868 10 0 DFAERN Cc1cccc2[nH]c(CCC(=O)N3CCCc4n[nH]cc43)nc21 ZINC000333247574 268386099 /nfs/dbraw/zinc/38/60/99/268386099.db2.gz COBFOESSVNSZMC-UHFFFAOYSA-N 0 0 309.373 2.506 10 0 DFAERN CC(C)n1c([C@@H]2CCCCO2)nnc1N1CCO[C@@H](C)[C@H]1C ZINC000333257141 268386633 /nfs/dbraw/zinc/38/66/33/268386633.db2.gz TXQDWHNPWCQIOX-RDBSUJKOSA-N 0 0 308.426 2.714 10 0 DFAERN Cc1nc2c(nccc2C(=O)NCc2ccn(C3CCCC3)n2)[nH]1 ZINC000333324696 268392003 /nfs/dbraw/zinc/39/20/03/268392003.db2.gz XPPDZFCZPXIMKL-UHFFFAOYSA-N 0 0 324.388 2.508 10 0 DFAERN CCS[C@H]1CCC[C@@H]1NC(=O)c1ccnc2[nH]c(C)nc21 ZINC000333339928 268392606 /nfs/dbraw/zinc/39/26/06/268392606.db2.gz ZWDHLMPYPCJIQW-RYUDHWBXSA-N 0 0 304.419 2.670 10 0 DFAERN CCS[C@H]1CCC[C@H]1NC(=O)c1ccnc2[nH]c(C)nc21 ZINC000333339926 268392859 /nfs/dbraw/zinc/39/28/59/268392859.db2.gz ZWDHLMPYPCJIQW-NEPJUHHUSA-N 0 0 304.419 2.670 10 0 DFAERN CCn1cc(C2CCN(C(=O)N[C@H]3CC[C@H](C)C3)CC2)cn1 ZINC000333354011 268393294 /nfs/dbraw/zinc/39/32/94/268393294.db2.gz SDSPXAMYFSSSGF-BBRMVZONSA-N 0 0 304.438 2.981 10 0 DFAERN COc1ccc(O)cc1C(=O)NC1CCC2(CCOCC2)CC1 ZINC000333354926 268393446 /nfs/dbraw/zinc/39/34/46/268393446.db2.gz SJPOCGWTGFATLY-UHFFFAOYSA-N 0 0 319.401 2.870 10 0 DFAERN Cc1noc([C@@H]2CC[C@H](CNC(=O)[C@@H]3CC[C@H](C)[C@@H](C)C3)O2)n1 ZINC000333403776 268396157 /nfs/dbraw/zinc/39/61/57/268396157.db2.gz IZRAFGRBPMSNEX-ADNNSEGNSA-N 0 0 321.421 2.787 10 0 DFAERN CCC[S@](=O)c1nc2ncc(Br)cc2s1 ZINC000089229567 426283518 /nfs/dbraw/zinc/28/35/18/426283518.db2.gz LDCOMLRMEVWBHR-OAHLLOKOSA-N 0 0 305.222 2.971 10 0 DFAERN O=C(Cc1coc(-c2ccccc2)n1)N1CC[C@]2(CCOC2)C1 ZINC000153694415 426400851 /nfs/dbraw/zinc/40/08/51/426400851.db2.gz LUBLHWMRNHTREY-SFHVURJKSA-N 0 0 312.369 2.523 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(Oc2nc3cccnc3[nH]2)CC1 ZINC000095083584 426362804 /nfs/dbraw/zinc/36/28/04/426362804.db2.gz RXDIEXJUVNCHBE-UHFFFAOYSA-N 0 0 318.377 2.736 10 0 DFAERN CN(C[C@H]1CCCCN1C(=O)OC(C)(C)C)c1cnccn1 ZINC000095075005 426363524 /nfs/dbraw/zinc/36/35/24/426363524.db2.gz NOPDBZGBSWIQJQ-CYBMUJFWSA-N 0 0 306.410 2.702 10 0 DFAERN CC(C)(C)[C@@H](COC(N)=O)Oc1cc(Br)ccn1 ZINC000095079788 426363693 /nfs/dbraw/zinc/36/36/93/426363693.db2.gz GPFMXCRWEVSRQC-SECBINFHSA-N 0 0 317.183 2.733 10 0 DFAERN Cc1ccnc(N(C)C[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1 ZINC000095075137 426363812 /nfs/dbraw/zinc/36/38/12/426363812.db2.gz SIMBCBASLBTUBM-AWEZNQCLSA-N 0 0 320.437 2.868 10 0 DFAERN FC(F)(F)NCc1ccc(I)cc1 ZINC000095077046 426363896 /nfs/dbraw/zinc/36/38/96/426363896.db2.gz KMAUJXURBSWZPI-UHFFFAOYSA-N 0 0 301.049 2.901 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](COCC(=O)c2ccc[nH]2)C1 ZINC000095085453 426364196 /nfs/dbraw/zinc/36/41/96/426364196.db2.gz PIXVGXJXRNGWCW-CYBMUJFWSA-N 0 0 322.405 2.861 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](C[S@](=O)Cc2ccncc2)C1 ZINC000095084429 426364202 /nfs/dbraw/zinc/36/42/02/426364202.db2.gz LXMXGOWRIVLWSA-FPTDNZKUSA-N 0 0 324.446 2.587 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]([S@](=O)c2ccncc2)C1 ZINC000095084925 426364365 /nfs/dbraw/zinc/36/43/65/426364365.db2.gz DPEZMCFMHKHKFQ-ASSNKEHSSA-N 0 0 310.419 2.589 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1C[S@](=O)Cc1cccnc1 ZINC000095086128 426364409 /nfs/dbraw/zinc/36/44/09/426364409.db2.gz HMQSLJNSDADLLJ-FPTDNZKUSA-N 0 0 324.446 2.730 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](C[S@](=O)Cc2cccnc2)C1 ZINC000095084423 426364584 /nfs/dbraw/zinc/36/45/84/426364584.db2.gz FWTCKVXSQHHDND-FPTDNZKUSA-N 0 0 324.446 2.587 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1C[S@@](=O)Cc1cccnc1 ZINC000095086125 426364606 /nfs/dbraw/zinc/36/46/06/426364606.db2.gz HMQSLJNSDADLLJ-JLCFBVMHSA-N 0 0 324.446 2.730 10 0 DFAERN Cc1cc(Cl)nc(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)n1 ZINC000095089872 426365434 /nfs/dbraw/zinc/36/54/34/426365434.db2.gz PPCFKMVWDWCSQM-SNVBAGLBSA-N 0 0 312.801 2.542 10 0 DFAERN C[C@@H](c1cnccn1)N1CCC[C@@H]1CNC(=O)OC(C)(C)C ZINC000095089089 426365450 /nfs/dbraw/zinc/36/54/50/426365450.db2.gz YNBDLNUKYCPELV-QWHCGFSZSA-N 0 0 306.410 2.527 10 0 DFAERN COC(=O)c1cc2cc(OC)c(OC)c(OC)c2c(OC)c1 ZINC000095937589 426374448 /nfs/dbraw/zinc/37/44/48/426374448.db2.gz MKUUUHRINZMZKK-UHFFFAOYSA-N 0 0 306.314 2.661 10 0 DFAERN NC(=S)Nc1nc(-c2cccs2)cc(C(F)(F)F)n1 ZINC000095952712 426376210 /nfs/dbraw/zinc/37/62/10/426376210.db2.gz UXPVNDMXZMBMHY-UHFFFAOYSA-N 0 0 304.322 2.879 10 0 DFAERN CC(C)(C)OC(=O)N1CCC2(CC1)NCc1ccccc1N2 ZINC000097694379 426471789 /nfs/dbraw/zinc/47/17/89/426471789.db2.gz WNJFBBYAPRJDKF-UHFFFAOYSA-N 0 0 303.406 2.929 10 0 DFAERN Cc1cc(C)cc(-c2ccccc2C[S@](=O)CC(N)=O)c1 ZINC000219740069 426574601 /nfs/dbraw/zinc/57/46/01/426574601.db2.gz PDOCNNLZJFIGDL-NRFANRHFSA-N 0 0 301.411 2.704 10 0 DFAERN CCOc1ccc(NC(=O)COc2ccccc2C)c(N)c1 ZINC000226358739 426620863 /nfs/dbraw/zinc/62/08/63/426620863.db2.gz BESLXVWAHHEPLZ-UHFFFAOYSA-N 0 0 300.358 2.993 10 0 DFAERN CCOC(=O)c1ccc([N+](=O)[O-])c(OC)c1Br ZINC000220763133 426576149 /nfs/dbraw/zinc/57/61/49/426576149.db2.gz YAZCLHOLNXOGHZ-UHFFFAOYSA-N 0 0 304.096 2.543 10 0 DFAERN COc1ccc(OC)c(NC(=O)c2cc(N)ccc2N(C)C)c1 ZINC000226324022 426619647 /nfs/dbraw/zinc/61/96/47/426619647.db2.gz MWTOZMJBMLYRRZ-UHFFFAOYSA-N 0 0 315.373 2.604 10 0 DFAERN Cn1cc(CCc2nc([C@H]3CCO[C@@H]3C(C)(C)C)no2)cn1 ZINC000190377638 427090769 /nfs/dbraw/zinc/09/07/69/427090769.db2.gz MGTLOYQAMGIGJG-JSGCOSHPSA-N 0 0 304.394 2.507 10 0 DFAERN C1CS[C@H](c2noc([C@@H]3CCCN3C3CCOCC3)n2)C1 ZINC000333439408 271373727 /nfs/dbraw/zinc/37/37/27/271373727.db2.gz LLQATGIIEHMBJL-STQMWFEESA-N 0 0 309.435 2.954 10 0 DFAERN C[C@H](Nc1cnc2c(n1)CCCC2)C(=O)N1CCCC[C@H]1C ZINC000333622895 271381207 /nfs/dbraw/zinc/38/12/07/271381207.db2.gz ZTHAQQWFKNKWRT-OLZOCXBDSA-N 0 0 302.422 2.557 10 0 DFAERN CC(C)O[C@H]1C[C@@H](NC(=O)N2C[C@]3(CCCO3)[C@H]2C(C)C)C1 ZINC000333626467 271382309 /nfs/dbraw/zinc/38/23/09/271382309.db2.gz QIQQIIOKFDHRJO-JYYAWHABSA-N 0 0 310.438 2.541 10 0 DFAERN c1c(-c2nc([C@@H]3OCCc4ccccc43)no2)nn2c1CCCC2 ZINC000333861949 271397040 /nfs/dbraw/zinc/39/70/40/271397040.db2.gz RVIBYNNPEXMBPN-MRXNPFEDSA-N 0 0 322.368 2.932 10 0 DFAERN c1c2n(nc1-c1nc([C@H]3OCCc4ccccc43)no1)CCC2 ZINC000333870307 271397875 /nfs/dbraw/zinc/39/78/75/271397875.db2.gz UHRTVXLZNMGDNG-HNNXBMFYSA-N 0 0 308.341 2.541 10 0 DFAERN CCOC(=O)c1cc2c(nc(-c3ccccc3)n(C)c2=O)s1 ZINC000211839820 276297696 /nfs/dbraw/zinc/29/76/96/276297696.db2.gz HBENBFDEOJGMPS-UHFFFAOYSA-N 0 0 314.366 2.839 10 0 DFAERN CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CC[C@@H](C)CC3 ZINC000004101552 276305644 /nfs/dbraw/zinc/30/56/44/276305644.db2.gz YMDMAOJFSHFBBN-VIFPVBQESA-N 0 0 320.414 2.916 10 0 DFAERN CCOc1cccc2c1cc(I)n2OC ZINC000089203622 276499104 /nfs/dbraw/zinc/49/91/04/276499104.db2.gz GYMLUDULDUADKH-UHFFFAOYSA-N 0 0 317.126 2.703 10 0 DFAERN COC(=O)Cc1cc(N)cc(C(F)(F)F)c1OC(F)(F)F ZINC000575637543 430087705 /nfs/dbraw/zinc/08/77/05/430087705.db2.gz CXVHURUDSPFHTC-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN Oc1cc(OC(F)F)c(I)cc1F ZINC000575659084 430088235 /nfs/dbraw/zinc/08/82/35/430088235.db2.gz AXPCWVMAOSBBJG-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN Oc1cc(I)c(F)cc1OC(F)F ZINC000575659158 430088411 /nfs/dbraw/zinc/08/84/11/430088411.db2.gz CPUIZYNLEAANHW-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN COc1cc(I)cc(O)c1OC(F)F ZINC000575661563 430088806 /nfs/dbraw/zinc/08/88/06/430088806.db2.gz JFGXHTFYPZBJFB-UHFFFAOYSA-N 0 0 316.041 2.607 10 0 DFAERN O=Cc1cc(F)cc(I)c1OC(F)F ZINC000575658530 430088886 /nfs/dbraw/zinc/08/88/86/430088886.db2.gz GTYSKNJDPUJMPA-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN Cc1cc(OC(F)F)c(CO)cc1I ZINC000575663783 430089921 /nfs/dbraw/zinc/08/99/21/430089921.db2.gz LYRDGJXSCXGPLQ-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN NS(=O)(=O)c1cc(Br)c(C(F)F)cc1Cl ZINC000575678968 430090871 /nfs/dbraw/zinc/09/08/71/430090871.db2.gz ZFVMAVYCCKFDRS-UHFFFAOYSA-N 0 0 320.542 2.688 10 0 DFAERN NC(=O)c1cc(OC(F)F)c(Br)cc1Cl ZINC000575678047 430091605 /nfs/dbraw/zinc/09/16/05/430091605.db2.gz QZCATBBMFRCQHT-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN CCOc1cc(CO)c(I)cc1CC ZINC000575694923 430092284 /nfs/dbraw/zinc/09/22/84/430092284.db2.gz GMKNWUAXTACRMT-UHFFFAOYSA-N 0 0 306.143 2.745 10 0 DFAERN NC(=O)c1cc(I)cc(Cl)c1Cl ZINC000575694240 430093403 /nfs/dbraw/zinc/09/34/03/430093403.db2.gz HHZPGJSCVOWBCL-UHFFFAOYSA-N 0 0 315.925 2.697 10 0 DFAERN CCOC(=O)Cc1cc(OC)c(OCC)cc1Br ZINC000575700096 430094248 /nfs/dbraw/zinc/09/42/48/430094248.db2.gz PXWVPHCFXZOFNS-UHFFFAOYSA-N 0 0 317.179 2.962 10 0 DFAERN CCOC(=O)c1cc(C)c(OC)cc1I ZINC000575704846 430095858 /nfs/dbraw/zinc/09/58/58/430095858.db2.gz CAVJXEKDHLGDOM-UHFFFAOYSA-N 0 0 320.126 2.785 10 0 DFAERN CCc1cc(I)cc(SC)c1C(N)=O ZINC000575706018 430096015 /nfs/dbraw/zinc/09/60/15/430096015.db2.gz NVNSVXILMNKTLJ-UHFFFAOYSA-N 0 0 321.183 2.674 10 0 DFAERN Cc1ccc(N)c(I)c1Br ZINC000575721183 430096592 /nfs/dbraw/zinc/09/65/92/430096592.db2.gz YRSVUBUDTRPXGF-UHFFFAOYSA-N 0 0 311.948 2.944 10 0 DFAERN Nc1c(F)ccc(I)c1Br ZINC000575722326 430096720 /nfs/dbraw/zinc/09/67/20/430096720.db2.gz GWQTWNORHXAIAB-UHFFFAOYSA-N 0 0 315.911 2.775 10 0 DFAERN CCOc1cc(N)c(I)c(OCC)c1 ZINC000575720815 430096743 /nfs/dbraw/zinc/09/67/43/430096743.db2.gz BEWMTEFQNZURMH-UHFFFAOYSA-N 0 0 307.131 2.671 10 0 DFAERN COc1cc(N)c(I)c(C(F)(F)F)c1 ZINC000575727630 430096805 /nfs/dbraw/zinc/09/68/05/430096805.db2.gz HMWAXPOBOHYTAL-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN COC(=O)Cc1c(O)cc(Br)cc1C(F)(F)F ZINC000575712809 430096879 /nfs/dbraw/zinc/09/68/79/430096879.db2.gz RTNQKTRQCGQYAP-UHFFFAOYSA-N 0 0 313.069 2.889 10 0 DFAERN COC(=O)c1c(Cl)ccc(F)c1I ZINC000575713194 430097210 /nfs/dbraw/zinc/09/72/10/430097210.db2.gz TUOFANYRZGQKCO-UHFFFAOYSA-N 0 0 314.481 2.870 10 0 DFAERN CCOC(=O)c1cc(CC)cc(I)c1N ZINC000575724181 430097399 /nfs/dbraw/zinc/09/73/99/430097399.db2.gz YAISKCUYQOAOEE-UHFFFAOYSA-N 0 0 319.142 2.613 10 0 DFAERN CCOC(=O)c1c(N)cc(CC)cc1I ZINC000575723922 430097419 /nfs/dbraw/zinc/09/74/19/430097419.db2.gz JKSGGPDPTYSQFN-UHFFFAOYSA-N 0 0 319.142 2.613 10 0 DFAERN COC(=O)Cc1cc(C(F)(F)F)c(Br)cc1O ZINC000575711940 430097468 /nfs/dbraw/zinc/09/74/68/430097468.db2.gz AVVFMNVWHNPVGS-UHFFFAOYSA-N 0 0 313.069 2.889 10 0 DFAERN COC(=O)c1cc(OC(F)F)cc(N)c1OC(F)(F)F ZINC000575728252 430098542 /nfs/dbraw/zinc/09/85/42/430098542.db2.gz FMMPWYMXKUDYKY-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN COC(=O)Cc1c(N)c(Br)ccc1Br ZINC000575728765 430098721 /nfs/dbraw/zinc/09/87/21/430098721.db2.gz IHTBADZEKSKOMI-UHFFFAOYSA-N 0 0 322.984 2.509 10 0 DFAERN COC(=O)c1cc(OC(F)(F)F)cc(OC(F)(F)F)c1N ZINC000575730363 430098731 /nfs/dbraw/zinc/09/87/31/430098731.db2.gz NWPKODGTCUARQV-UHFFFAOYSA-N 0 0 319.157 2.853 10 0 DFAERN O=C(Cc1cccnc1)N1CC[C@H](CCOc2ccccc2)C1 ZINC000575315017 430078133 /nfs/dbraw/zinc/07/81/33/430078133.db2.gz UTWQKMUEDRTWAT-MRXNPFEDSA-N 0 0 310.397 2.942 10 0 DFAERN CC(=O)N1CCC(C(=O)c2sccc2Br)CC1 ZINC000575357578 430078225 /nfs/dbraw/zinc/07/82/25/430078225.db2.gz LUDRWGLHZWTMCK-UHFFFAOYSA-N 0 0 316.220 2.952 10 0 DFAERN Cc1cc(S(N)(=O)=O)cc(C(F)(F)F)c1C(F)(F)F ZINC000575341017 430079100 /nfs/dbraw/zinc/07/91/00/430079100.db2.gz SVVVVCKFMSLZCS-UHFFFAOYSA-N 0 0 307.215 2.680 10 0 DFAERN COC(=O)c1ccc(C(=O)C(F)(F)Br)c(C)c1 ZINC000575362524 430079155 /nfs/dbraw/zinc/07/91/55/430079155.db2.gz TVCSVHJSPSTPTK-UHFFFAOYSA-N 0 0 307.090 2.952 10 0 DFAERN COC(=O)c1c(N)cc(OC(F)(F)F)cc1Br ZINC000575381439 430080104 /nfs/dbraw/zinc/08/01/04/430080104.db2.gz VWLVVMTXTNWHNJ-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN CCOC(=O)c1ccnc(OC(F)(F)F)c1Br ZINC000575373721 430080507 /nfs/dbraw/zinc/08/05/07/430080507.db2.gz MWBFLOUIEIECQQ-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN Cc1cnc(-c2cccnc2)n1CCNC(=O)c1cccc(C)c1 ZINC000575555273 430084799 /nfs/dbraw/zinc/08/47/99/430084799.db2.gz ZQYSAQJJCXLLAH-UHFFFAOYSA-N 0 0 320.396 2.992 10 0 DFAERN O=Cc1cnc(-c2csc(I)c2)o1 ZINC000575569864 430085045 /nfs/dbraw/zinc/08/50/45/430085045.db2.gz JPFKUAXNQNDILU-UHFFFAOYSA-N 0 0 305.096 2.820 10 0 DFAERN CCOc1c(I)cc(C#N)cc1C(C)=O ZINC000575649279 430086965 /nfs/dbraw/zinc/08/69/65/430086965.db2.gz YDHBIEHKMPDEJG-UHFFFAOYSA-N 0 0 315.110 2.764 10 0 DFAERN N#Cc1cc(I)c(C(F)F)c(C=O)c1 ZINC000575642364 430087035 /nfs/dbraw/zinc/08/70/35/430087035.db2.gz AGUMFAIFKMDIIY-UHFFFAOYSA-N 0 0 307.037 2.913 10 0 DFAERN CCOc1cc(C#N)c(OC)cc1I ZINC000575649275 430087537 /nfs/dbraw/zinc/08/75/37/430087537.db2.gz YBYHRWJYPHKJDQ-UHFFFAOYSA-N 0 0 303.099 2.570 10 0 DFAERN COC(=O)[C@@H]1CCCCN1C(=O)c1cc(Cl)nc(Cl)c1 ZINC000037981284 277083429 /nfs/dbraw/zinc/08/34/29/277083429.db2.gz VVQOQRJJZCECAX-VIFPVBQESA-N 0 0 317.172 2.556 10 0 DFAERN COC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cc2C(C)(C)C)CN1 ZINC000098089428 277104808 /nfs/dbraw/zinc/10/48/08/277104808.db2.gz QIXAXNMVIDERHE-YPMHNXCESA-N 0 0 311.809 2.920 10 0 DFAERN COC(=O)[C@H]1C[C@H](Oc2ccc(Cl)cc2C(C)(C)C)CN1 ZINC000098089427 277139349 /nfs/dbraw/zinc/13/93/49/277139349.db2.gz QIXAXNMVIDERHE-WCQYABFASA-N 0 0 311.809 2.920 10 0 DFAERN CC(C)[C@@H]1N(C(=O)c2noc3c2CCCCC3)C[C@]12CCCO2 ZINC000329356462 277833324 /nfs/dbraw/zinc/83/33/24/277833324.db2.gz ZKKIJIRUSBVWOA-FUHWJXTLSA-N 0 0 318.417 2.973 10 0 DFAERN C[C@H]1CCc2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c21 ZINC000095704819 278389766 /nfs/dbraw/zinc/38/97/66/278389766.db2.gz OQNVHLKAUNZNED-LBPRGKRZSA-N 0 0 318.421 2.583 10 0 DFAERN Cc1nnc2n(c1=O)N[C@H](c1c(Cl)cccc1Cl)S2 ZINC000028114165 279237064 /nfs/dbraw/zinc/23/70/64/279237064.db2.gz ASOBMANECNHGFK-VIFPVBQESA-N 0 0 315.185 2.602 10 0 DFAERN Cc1nc2c(Br)cc(Br)cc2c(=O)[nH]1 ZINC000039005010 282006574 /nfs/dbraw/zinc/00/65/74/282006574.db2.gz GLUZDYXMGASJAL-UHFFFAOYSA-N 0 0 317.968 2.757 10 0 DFAERN N[C@@H](c1ccc(F)c(I)c1)C(F)(F)F ZINC000072196107 295296102 /nfs/dbraw/zinc/29/61/02/295296102.db2.gz OATLJONCXRBFIR-ZETCQYMHSA-N 0 0 319.039 2.992 10 0 DFAERN C[C@@]12CCC[C@@H]1[C@H]1C[C@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@H]1CC2 ZINC000254507267 297937742 /nfs/dbraw/zinc/93/77/42/297937742.db2.gz IFRIPYPBJCUNAG-HMLCPWEMSA-N 0 0 308.462 2.866 10 0 DFAERN C[C@@]12CCC[C@@H]1[C@H]1C[C@@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@H]1CC2 ZINC000254507270 297937773 /nfs/dbraw/zinc/93/77/73/297937773.db2.gz IFRIPYPBJCUNAG-XERHNWJPSA-N 0 0 308.462 2.866 10 0 DFAERN C[C@@H]1C[C@H](C(=O)N[C@H]2CCO[C@@H]2c2ccccc2)CCC1=O ZINC000332769156 316271311 /nfs/dbraw/zinc/27/13/11/316271311.db2.gz AQODIJBGCVBVEK-JJAZEVLHSA-N 0 0 301.386 2.638 10 0 DFAERN Cc1cnn(CC(=O)N[C@H](CC(C)(C)C)c2cccnc2)c1 ZINC000534588947 334293527 /nfs/dbraw/zinc/29/35/27/334293527.db2.gz OBCZIUIWALWQHV-OAHLLOKOSA-N 0 0 300.406 2.880 10 0 DFAERN Cc1cnn(CC(=O)N[C@@H](CC(C)(C)C)c2cccnc2)c1 ZINC000534588946 334293596 /nfs/dbraw/zinc/29/35/96/334293596.db2.gz OBCZIUIWALWQHV-HNNXBMFYSA-N 0 0 300.406 2.880 10 0 DFAERN CCN(CC)C(=O)c1ccc(-c2ccnc(Cl)c2)[nH]c1=O ZINC000584613182 337372605 /nfs/dbraw/zinc/37/26/05/337372605.db2.gz LUFHGAIPUNBPIG-UHFFFAOYSA-N 0 0 305.765 2.985 10 0 DFAERN CCNCC1=N[C@H](c2ccccc2Br)N(CC)O1 ZINC000584614149 337372633 /nfs/dbraw/zinc/37/26/33/337372633.db2.gz VDYPKNPQNYCNGZ-ZDUSSCGKSA-N 0 0 312.211 2.723 10 0 DFAERN COC(=O)C[C@@H]1Cc2c(cc(Br)cc2F)C1=O ZINC000584618586 337373252 /nfs/dbraw/zinc/37/32/52/337373252.db2.gz OLDQZFDAZYJTRY-LURJTMIESA-N 0 0 301.111 2.506 10 0 DFAERN O=S(=O)(c1ccccc1)n1c(CO)cc2ccc(F)cc21 ZINC000584618810 337373320 /nfs/dbraw/zinc/37/33/20/337373320.db2.gz QSKIQQWTZUNMMV-UHFFFAOYSA-N 0 0 305.330 2.510 10 0 DFAERN O=C(NCCOc1cc(Cl)ccn1)c1c(F)cccc1F ZINC000584592873 337373562 /nfs/dbraw/zinc/37/35/62/337373562.db2.gz VUFVPXSJCXMJHR-UHFFFAOYSA-N 0 0 312.703 2.822 10 0 DFAERN OCc1cc(Br)c(F)c(NC[C@H]2CCCO2)c1 ZINC000584595796 337374021 /nfs/dbraw/zinc/37/40/21/337374021.db2.gz WXRMALAXZOCINF-SECBINFHSA-N 0 0 304.159 2.671 10 0 DFAERN O=Cc1cc(C(=O)N[C@H]2CCCC[C@@H]2O)c(F)c2ccccc12 ZINC000584626237 337376020 /nfs/dbraw/zinc/37/60/20/337376020.db2.gz VNOOFBJIGFYHTQ-HOTGVXAUSA-N 0 0 315.344 2.825 10 0 DFAERN COc1ccccc1[C@@](O)(c1ccccc1)c1cncnc1OC ZINC000584639389 337379832 /nfs/dbraw/zinc/37/98/32/337379832.db2.gz YDGJOUXCVXDXCL-IBGZPJMESA-N 0 0 322.364 2.778 10 0 DFAERN CCOC(=O)C(OCC)(C(=O)OCC)[C@H](C)c1ccccc1 ZINC000584650641 337380778 /nfs/dbraw/zinc/38/07/78/337380778.db2.gz ZKIJEWYXAGBHOC-CYBMUJFWSA-N 0 0 308.374 2.692 10 0 DFAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CCCC2(CCOCC2)C1 ZINC000328652062 534684929 /nfs/dbraw/zinc/68/49/29/534684929.db2.gz JWENUWFVHWDCDF-AWEZNQCLSA-N 0 0 308.422 2.695 10 0 DFAERN CC(C)CN(C(=O)CN1CCCc2c(N)cccc21)C1CC1 ZINC000261912122 535001569 /nfs/dbraw/zinc/00/15/69/535001569.db2.gz YMXPKGAPJDUZNS-UHFFFAOYSA-N 0 0 301.434 2.668 10 0 DFAERN O=C1c2cc3c(cc2-c2c4c(cc5ccnc1c52)OCO4)OCO3 ZINC000013384003 560216031 /nfs/dbraw/zinc/21/60/31/560216031.db2.gz ANNPRBPTCAXMQI-UHFFFAOYSA-N 0 0 319.272 2.904 10 0 in-vitro DFAERN COc1cc2occ(-c3ccc(O)cc3)c(=O)c2c(O)c1OC ZINC000014759246 560225612 /nfs/dbraw/zinc/22/56/12/560225612.db2.gz JDKYUORVNMYEIK-UHFFFAOYSA-N 0 0 314.293 2.888 10 0 in-vitro DFAERN O=C([O-])[C@H]([NH2+]C[C@H]1CCCO1)c1ccccc1C(F)(F)F ZINC000037956840 599791059 /nfs/dbraw/zinc/79/10/59/599791059.db2.gz VJHATSDZPXSKDG-BXKDBHETSA-N 0 0 303.280 2.600 10 0 DFAERN O=C([O-])[C@@H]([NH2+]C[C@H]1CCCO1)c1ccccc1C(F)(F)F ZINC000037956839 599791215 /nfs/dbraw/zinc/79/12/15/599791215.db2.gz VJHATSDZPXSKDG-SKDRFNHKSA-N 0 0 303.280 2.600 10 0 DFAERN C/C(=C/CN1CC[C@@H](C)[N@@H+](Cc2ccccc2)CC1)C(=O)[O-] ZINC000382590174 601178501 /nfs/dbraw/zinc/17/85/01/601178501.db2.gz ZHLBDXCPJTZRQO-MVMZHWFQSA-N 0 0 302.418 2.614 10 0 DFAERN C/C(=C\C[N@@H+](C)[C@@H]1CCCN(Cc2ccccc2)C1)C(=O)[O-] ZINC000388607210 601179748 /nfs/dbraw/zinc/17/97/48/601179748.db2.gz LJPSLPZWWWODTR-IUYQLWOBSA-N 0 0 302.418 2.614 10 0 DFAERN C/C(=C/C[N@@H+](C)[C@H]1CCCN(Cc2ccccc2)C1)C(=O)[O-] ZINC000388607212 601179969 /nfs/dbraw/zinc/17/99/69/601179969.db2.gz LJPSLPZWWWODTR-MJSCBBHESA-N 0 0 302.418 2.614 10 0 DFAERN CCCCc1nc(Cl)c(CN[C@H](C)C(=O)NC(C)(C)C)[nH]1 ZINC000181234642 199269036 /nfs/dbraw/zinc/26/90/36/199269036.db2.gz BEMNBNYVWYBTMS-SNVBAGLBSA-N 0 0 314.861 2.799 10 0 DFAERN O=C(Cc1ccc[nH]1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000074701183 185010329 /nfs/dbraw/zinc/01/03/29/185010329.db2.gz CCLKHVIQDUJMAO-UHFFFAOYSA-N 0 0 303.793 2.559 10 0 DFAERN CSc1cc(OC2CC2)cnc1I ZINC000095732248 185383667 /nfs/dbraw/zinc/38/36/67/185383667.db2.gz LBTQWMCLOULJHG-UHFFFAOYSA-N 0 0 307.156 2.949 10 0 DFAERN CC(C)(C)OC(=O)NCc1cc(Br)nc(C=O)c1 ZINC000095766926 185383993 /nfs/dbraw/zinc/38/39/93/185383993.db2.gz GZKJYWHMQLXFFI-UHFFFAOYSA-N 0 0 315.167 2.681 10 0 DFAERN CC(C)(C)OC(=O)NCc1cc(C(F)(F)F)cc(C=O)n1 ZINC000095766849 185384058 /nfs/dbraw/zinc/38/40/58/185384058.db2.gz IIHHLSZZFPHWGE-UHFFFAOYSA-N 0 0 304.268 2.938 10 0 DFAERN CC(C)(C)OC(=O)NCc1cc(C=O)cc(C(F)(F)F)n1 ZINC000095766686 185384171 /nfs/dbraw/zinc/38/41/71/185384171.db2.gz AHACKQIUDNATSI-UHFFFAOYSA-N 0 0 304.268 2.938 10 0 DFAERN NCc1nc(CN(Cc2ccccc2)Cc2ccccc2)no1 ZINC000307394796 231092915 /nfs/dbraw/zinc/09/29/15/231092915.db2.gz NWEAACSKHUAUTR-UHFFFAOYSA-N 0 0 308.385 2.731 10 0 DFAERN C[S@@](=O)Cc1cc(Nc2ncnc(Cl)n2)ccc1Cl ZINC000219093747 398346515 /nfs/dbraw/zinc/34/65/15/398346515.db2.gz LILJWQXNVVWMSZ-LJQANCHMSA-N 0 0 317.201 2.801 10 0 DFAERN C=CC(=O)OC[C@@H]1[C@@H]2C[C@H]([C@@H]1COC(=O)C=C)[C@H]1CCC[C@@H]21 ZINC000002577050 398347399 /nfs/dbraw/zinc/34/73/99/398347399.db2.gz PHBAKVPDAOWHDH-SQNSNAQRSA-N 0 0 304.386 2.743 10 0 DFAERN Cc1cc([C@H]2CCCN2C(=O)C[C@H]2CCCCC(=O)N2)on1 ZINC000328650072 231286390 /nfs/dbraw/zinc/28/63/90/231286390.db2.gz IWNFDDUOIOGLAJ-CHWSQXEVSA-N 0 0 305.378 2.936 10 0 DFAERN C=C(OCC)c1ncc(CO)c(OCc2ccc(OC)cc2)n1 ZINC000223313239 398347690 /nfs/dbraw/zinc/34/76/90/398347690.db2.gz PHXZKUBAMNTIRQ-UHFFFAOYSA-N 0 0 316.357 2.564 10 0 DFAERN COC(=O)Cc1c(C)cc(I)cc1Cl ZINC000225235218 398348465 /nfs/dbraw/zinc/34/84/65/398348465.db2.gz XRZHUWHFKTWVOT-UHFFFAOYSA-N 0 0 324.545 2.969 10 0 DFAERN COC(=O)c1c(N)ccc(Br)c1Br ZINC000514277807 398356800 /nfs/dbraw/zinc/35/68/00/398356800.db2.gz YUPIYGVTNLOXPM-UHFFFAOYSA-N 0 0 308.957 2.580 10 0 DFAERN Cc1nccn1-c1cncc(N[C@@H]2CCCC23CCOCC3)n1 ZINC000328672372 231300788 /nfs/dbraw/zinc/30/07/88/231300788.db2.gz OEKWMPRLHGRUFO-CQSZACIVSA-N 0 0 313.405 2.732 10 0 DFAERN O=C(Nc1cc(Br)cnc1Cl)C(F)(F)F ZINC000236129397 398361688 /nfs/dbraw/zinc/36/16/88/398361688.db2.gz LPLMXVYUEZZYHP-UHFFFAOYSA-N 0 0 303.465 2.998 10 0 DFAERN O=C(c1cccc(=O)[nH]1)N1CCN(CC2CC2)c2ccccc21 ZINC000328845980 231365839 /nfs/dbraw/zinc/36/58/39/231365839.db2.gz XKIVORJUAJVJFM-UHFFFAOYSA-N 0 0 309.369 2.664 10 0 DFAERN C[C@@H]1C[C@H](CNC(=O)c2nc(C3CC3)n3ccccc23)CCO1 ZINC000329180225 231461999 /nfs/dbraw/zinc/46/19/99/231461999.db2.gz OEMPNPUTQLLNSN-CHWSQXEVSA-N 0 0 313.401 2.757 10 0 DFAERN CCOC(=O)Cc1cc(I)ccc1F ZINC000238258288 398377584 /nfs/dbraw/zinc/37/75/84/398377584.db2.gz ZXTQGZXLMBGYIJ-UHFFFAOYSA-N 0 0 308.090 2.536 10 0 DFAERN Cc1cc(I)cnc1OC(F)(F)F ZINC000238549183 398378206 /nfs/dbraw/zinc/37/82/06/398378206.db2.gz SCHOLPRPPWYQCI-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN Fc1ccc(I)c(Br)n1 ZINC000238641112 398378272 /nfs/dbraw/zinc/37/82/72/398378272.db2.gz LOYNZSULNQBXTP-UHFFFAOYSA-N 0 0 301.884 2.588 10 0 DFAERN Fc1ccnc(OC(F)(F)F)c1I ZINC000238574230 398378466 /nfs/dbraw/zinc/37/84/66/398378466.db2.gz KZJFLWPUEHBADH-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN CNC(=O)c1ccc(Nc2ncnc3sccc32)c(OC)c1 ZINC000090505247 185299390 /nfs/dbraw/zinc/29/93/90/185299390.db2.gz WSWUWHODUIFXNE-UHFFFAOYSA-N 0 0 314.370 2.803 10 0 DFAERN O=C(c1cnn2ccncc12)N1CCC(c2ccsc2)CC1 ZINC000329513828 231550097 /nfs/dbraw/zinc/55/00/97/231550097.db2.gz NXCHRKQWBIWDCU-UHFFFAOYSA-N 0 0 312.398 2.811 10 0 DFAERN CCCCN1c2ccccc2C(c2ccccc2)=N[C@H](N)C1=O ZINC000090442210 185296798 /nfs/dbraw/zinc/29/67/98/185296798.db2.gz TUXWTROPHHIFIL-SFHVURJKSA-N 0 0 307.397 2.956 10 0 DFAERN C[C@@H]1C=C[C@H](C)N1C(=O)c1nc(-c2ccsc2)cnc1N ZINC000584661778 398396883 /nfs/dbraw/zinc/39/68/83/398396883.db2.gz JEYOGYMHKHGOMY-AOOOYVTPSA-N 0 0 300.387 2.576 10 0 DFAERN O=C(c1ncoc1[C@H]1CCCO1)N1CC2(CCC2)[C@H]1C1CC1 ZINC000330309875 231784557 /nfs/dbraw/zinc/78/45/57/231784557.db2.gz NBKIOCUYUNMFMQ-IUODEOHRSA-N 0 0 302.374 2.931 10 0 DFAERN CCOc1cc([C@H](O)c2ccc3c(c2)OCO3)ccc1OC ZINC000021300397 398412525 /nfs/dbraw/zinc/41/25/25/398412525.db2.gz WLAKGWDVJHRVFP-KRWDZBQOSA-N 0 0 302.326 2.904 10 0 DFAERN C[C@H](c1cnccn1)N1CCC[C@H]1CNC(=O)OC(C)(C)C ZINC000257354569 398427765 /nfs/dbraw/zinc/42/77/65/398427765.db2.gz YNBDLNUKYCPELV-OLZOCXBDSA-N 0 0 306.410 2.527 10 0 DFAERN C[C@@H]1CCCC[C@H]1CNS(=O)(=O)c1ccnc(Cl)c1 ZINC000042867807 190671978 /nfs/dbraw/zinc/67/19/78/190671978.db2.gz YCMQCIIHVUVSKJ-MNOVXSKESA-N 0 0 302.827 2.840 10 0 DFAERN C/C(=C\c1cc(Br)c2c(c1)OCCO2)[N+](=O)[O-] ZINC000042905552 190672261 /nfs/dbraw/zinc/67/22/61/190672261.db2.gz BITSWXURJUQEAK-QPJJXVBHSA-N 0 0 300.108 2.858 10 0 DFAERN Cc1n[nH]c(=O)c2c1nn(-c1cccc(F)c1)c2-n1cccc1 ZINC000032984996 282335343 /nfs/dbraw/zinc/33/53/43/282335343.db2.gz CJAGFYPZLGYUJA-UHFFFAOYSA-N 0 0 309.304 2.759 10 0 DFAERN Cn1cncc1CNC(=O)N1CCC[C@]1(C)Cc1ccccc1 ZINC000292298575 398482378 /nfs/dbraw/zinc/48/23/78/398482378.db2.gz LCXYHGHPMLKIPB-GOSISDBHSA-N 0 0 312.417 2.727 10 0 DFAERN Cc1ccc(N2CCOC2=O)cc1I ZINC000300911248 398493616 /nfs/dbraw/zinc/49/36/16/398493616.db2.gz FJAABIXIBBGLFD-UHFFFAOYSA-N 0 0 303.099 2.556 10 0 DFAERN COc1cc(N)cc(C(F)(F)F)c1I ZINC000306299235 398507808 /nfs/dbraw/zinc/50/78/08/398507808.db2.gz YEIPOQQTBSENSY-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN N[C@@H](c1csc(I)c1)c1ccns1 ZINC000306614849 398508942 /nfs/dbraw/zinc/50/89/42/398508942.db2.gz OYLPLSYAYAFBDC-QMMMGPOBSA-N 0 0 322.196 2.857 10 0 DFAERN O=C1CCCCN1c1cccc(F)c1I ZINC000307353846 398510775 /nfs/dbraw/zinc/51/07/75/398510775.db2.gz WMXVDPCUBVAYFR-UHFFFAOYSA-N 0 0 319.117 2.947 10 0 DFAERN OCc1cc(Br)c(F)c(F)c1Br ZINC000307297710 398510969 /nfs/dbraw/zinc/51/09/69/398510969.db2.gz VHQPKLMEPSRTDW-UHFFFAOYSA-N 0 0 301.912 2.982 10 0 DFAERN COc1ccccc1OCC(=O)COc1ccccc1OC ZINC000034102444 398547654 /nfs/dbraw/zinc/54/76/54/398547654.db2.gz AYSOAHQHZKWZCP-UHFFFAOYSA-N 0 0 302.326 2.731 10 0 DFAERN OC/C=C(\I)CCOCc1ccccc1 ZINC000034466425 398548146 /nfs/dbraw/zinc/54/81/46/398548146.db2.gz HYAPXTHMXQORNB-SDQBBNPISA-N 0 0 318.154 2.905 10 0 DFAERN Cc1c(N)onc1-c1ccccc1I ZINC000036937241 398554425 /nfs/dbraw/zinc/55/44/25/398554425.db2.gz UEUGNVGQFPHCBU-UHFFFAOYSA-N 0 0 300.099 2.837 10 0 DFAERN COC(=O)c1cccc(Oc2ccc(C(=O)OC)cc2N)c1 ZINC000039025818 398557875 /nfs/dbraw/zinc/55/78/75/398557875.db2.gz AXLCHWMCIGMQCB-UHFFFAOYSA-N 0 0 301.298 2.634 10 0 DFAERN COc1cccc(-n2nnc(CO)c2-c2cc(F)cc(F)c2)c1 ZINC000070457332 190897043 /nfs/dbraw/zinc/89/70/43/190897043.db2.gz PXBXHRLVQDTOSH-UHFFFAOYSA-N 0 0 317.295 2.713 10 0 DFAERN COC(=O)c1ccc(NC(=O)C(C)(C)Br)cc1 ZINC000071653526 190996335 /nfs/dbraw/zinc/99/63/35/190996335.db2.gz HNELGUOBRFYACW-UHFFFAOYSA-N 0 0 300.152 2.585 10 0 DFAERN CCOc1cccc([C@H]2C(=O)NCCN2Cc2ccccc2)c1 ZINC000072204012 191075425 /nfs/dbraw/zinc/07/54/25/191075425.db2.gz PGWNXTZPPGSFHY-SFHVURJKSA-N 0 0 310.397 2.758 10 0 DFAERN Cc1c(Cl)cccc1NC(=O)c1nc(-c2cnccn2)no1 ZINC000044122080 398636983 /nfs/dbraw/zinc/63/69/83/398636983.db2.gz JRLUGGFHAOWHLU-UHFFFAOYSA-N 0 0 315.720 2.741 10 0 DFAERN CC(C)(C)NC(=O)N1CCC(CNC(=O)C2CCCC2)CC1 ZINC000043978037 398634337 /nfs/dbraw/zinc/63/43/37/398634337.db2.gz ZJPNMJZQAINDFF-UHFFFAOYSA-N 0 0 309.454 2.513 10 0 DFAERN CC(C)(C)C(=O)Nc1ccc(CC(=O)NCC(F)(F)F)cc1 ZINC000044035168 398636174 /nfs/dbraw/zinc/63/61/74/398636174.db2.gz JYVIPBDMQKJPGL-UHFFFAOYSA-N 0 0 316.323 2.892 10 0 DFAERN CC(C)(C)OC(=O)Nc1cc(Br)sc1C(N)=O ZINC000163879741 186141148 /nfs/dbraw/zinc/14/11/48/186141148.db2.gz UNHVXNCODKMFPR-UHFFFAOYSA-N 0 0 321.196 2.957 10 0 DFAERN Cc1ccc(=O)n([C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)n1 ZINC000044394940 398642662 /nfs/dbraw/zinc/64/26/62/398642662.db2.gz VGTOGEWNBTZDNO-VIFPVBQESA-N 0 0 309.728 2.544 10 0 DFAERN CC[C@H](C)NC(=O)[C@H](C)n1nc(-c2ccc(C)cc2)ccc1=O ZINC000044390981 398642807 /nfs/dbraw/zinc/64/28/07/398642807.db2.gz PNRRFXHLNSEASR-KBPBESRZSA-N 0 0 313.401 2.694 10 0 DFAERN O=C(Cc1csc(-n2cccc2)n1)NCc1ccc(F)cc1 ZINC000044440975 398643237 /nfs/dbraw/zinc/64/32/37/398643237.db2.gz HQSLGOUFWRCOIQ-UHFFFAOYSA-N 0 0 315.373 2.932 10 0 DFAERN CCOc1ccccc1S(=O)(=O)N[C@H](C)Cc1ccco1 ZINC000044444020 398643436 /nfs/dbraw/zinc/64/34/36/398643436.db2.gz MIURTLZNDJCDML-GFCCVEGCSA-N 0 0 309.387 2.588 10 0 DFAERN Cc1nc2ccccn2c1C(=O)N1CCN(c2ccccc2)CC1 ZINC000044443145 398643694 /nfs/dbraw/zinc/64/36/94/398643694.db2.gz KMJBVNHPRITHJT-UHFFFAOYSA-N 0 0 320.396 2.605 10 0 DFAERN O=Cc1cc2ccc(Cl)nc2n1S(=O)(=O)c1ccccc1 ZINC000095920013 398657680 /nfs/dbraw/zinc/65/76/80/398657680.db2.gz WDPYFFADHOZNIY-UHFFFAOYSA-N 0 0 320.757 2.739 10 0 DFAERN COc1ccc(-c2nc3nccc(-c4ccccn4)n3n2)cc1 ZINC000072451508 191169691 /nfs/dbraw/zinc/16/96/91/191169691.db2.gz AHNWBLVUDHMSCG-UHFFFAOYSA-N 0 0 303.325 2.862 10 0 DFAERN Cc1c(C(=O)NC2CCCCC2)sc2nc(C)n(C)c(=O)c12 ZINC000000221680 180731152 /nfs/dbraw/zinc/73/11/52/180731152.db2.gz CIAJWYQYOVDHMH-UHFFFAOYSA-N 0 0 319.430 2.674 10 0 DFAERN CCc1cc(C#N)cc(C(=O)OC)c1I ZINC000396162686 398680036 /nfs/dbraw/zinc/68/00/36/398680036.db2.gz QQJUGDQADRLPJA-UHFFFAOYSA-N 0 0 315.110 2.512 10 0 DFAERN CC[C@@]1(O)CCOC2(CCN(C(=O)c3ccc(C)cc3)CC2)C1 ZINC000409419891 398696358 /nfs/dbraw/zinc/69/63/58/398696358.db2.gz JHOQILSAAIWFNV-GOSISDBHSA-N 0 0 317.429 2.921 10 0 DFAERN CCOC(=O)c1sc2ncn3c(nnc3C(C)C)c2c1C ZINC000001942510 180903416 /nfs/dbraw/zinc/90/34/16/180903416.db2.gz WLIMLAJPOIELCC-UHFFFAOYSA-N 0 0 304.375 2.948 10 0 DFAERN CC[C@@H](C)OC(=O)[C@H](C)n1cnc2sc(C)c(C)c2c1=O ZINC000001972739 180903692 /nfs/dbraw/zinc/90/36/92/180903692.db2.gz UZAGWCKRIQFTPF-SCZZXKLOSA-N 0 0 308.403 2.978 10 0 DFAERN O=C(Cn1ncc2ccccc2c1=O)c1ccc(Cl)s1 ZINC000003249636 180996090 /nfs/dbraw/zinc/99/60/90/180996090.db2.gz UENYCBQSDCDRTO-UHFFFAOYSA-N 0 0 304.758 2.994 10 0 DFAERN Cn1nnc2ccc([C@@H](c3ccc(Cl)cc3)n3cncn3)cc21 ZINC000003786387 181045736 /nfs/dbraw/zinc/04/57/36/181045736.db2.gz XLMPPFTZALNBFS-MRXNPFEDSA-N 0 0 324.775 2.851 10 0 in-vivo DFAERN C[NH2+]CCN(C)c1nc(-c2ccccc2[O-])nc2ccccc21 ZINC000115193856 398750683 /nfs/dbraw/zinc/75/06/83/398750683.db2.gz CPFPZLGOLAIPEJ-UHFFFAOYSA-N 0 0 308.385 2.658 10 0 DFAERN CC[C@@H](C)NC(=O)CN(Cc1ccccc1)C(=O)c1ccoc1 ZINC000005096326 181202821 /nfs/dbraw/zinc/20/28/21/181202821.db2.gz RCQCCDTWUWTKJW-CQSZACIVSA-N 0 0 314.385 2.837 10 0 DFAERN C[NH+]1CCC([C@]2(O)c3ccccc3CCc3cccnc32)CC1 ZINC000005140801 181208842 /nfs/dbraw/zinc/20/88/42/181208842.db2.gz SREPUDDANOISMH-FQEVSTJZSA-N 0 0 308.425 2.758 10 0 DFAERN CC(=O)c1cccc(NC(=O)Cn2cc3c(n2)CCCCC3)c1 ZINC000005148740 181209304 /nfs/dbraw/zinc/20/93/04/181209304.db2.gz MRIFLULCETXANX-UHFFFAOYSA-N 0 0 311.385 2.993 10 0 DFAERN Cc1cccc(NC(=O)[C@H](C)Sc2nccc(=O)[nH]2)c1C ZINC000005237899 181219671 /nfs/dbraw/zinc/21/96/71/181219671.db2.gz NIKZJIWXMWGTNB-NSHDSACASA-N 0 0 303.387 2.506 10 0 DFAERN Cc1cccc(NC(=O)[C@@H](C)Sc2nccc(=O)[nH]2)c1C ZINC000005237898 181219995 /nfs/dbraw/zinc/21/99/95/181219995.db2.gz NIKZJIWXMWGTNB-LLVKDONJSA-N 0 0 303.387 2.506 10 0 DFAERN CCCNC(=O)Nc1ccnc2cc(Br)cnc21 ZINC000117648338 398766277 /nfs/dbraw/zinc/76/62/77/398766277.db2.gz UWOBPJIFQLSYJC-UHFFFAOYSA-N 0 0 309.167 2.924 10 0 DFAERN Nc1cccc2cc(S(=O)(=O)c3cccc(F)c3)cnc12 ZINC000118277709 398769539 /nfs/dbraw/zinc/76/95/39/398769539.db2.gz HVSBZKOILQGHAB-UHFFFAOYSA-N 0 0 302.330 2.789 10 0 DFAERN COc1cc(C(=O)Nc2ccccc2O)ccc1OC(C)=O ZINC000005834508 181287427 /nfs/dbraw/zinc/28/74/27/181287427.db2.gz KSOAEMXUNOWMAB-UHFFFAOYSA-N 0 0 301.298 2.578 10 0 DFAERN CN1c2ccccc2C(=O)N2CC[C@@H]3c4ccccc4N[C@H]3[C@@H]12 ZINC000247961234 283264508 /nfs/dbraw/zinc/26/45/08/283264508.db2.gz DXBPINCMCBARIM-XWIAVFTESA-N 0 0 305.381 2.886 10 0 DFAERN CN(c1ccc(I)cc1N)C1CCC1 ZINC000127114992 398818094 /nfs/dbraw/zinc/81/80/94/398818094.db2.gz GCYXEAKWBHBMMK-UHFFFAOYSA-N 0 0 302.159 2.862 10 0 DFAERN C[C@H](c1cnn(C)c1)N(C)C(=O)NC1C2CC3CC(C2)CC1C3 ZINC000180190753 199128496 /nfs/dbraw/zinc/12/84/96/199128496.db2.gz PGTWRDGOPSIBQW-VQGSXZNQSA-N 0 0 316.449 2.947 10 0 DFAERN Cc1nc(CN(C)C(=O)N[C@H]2CCO[C@H](C3CC3)C2)cs1 ZINC000130555313 398845956 /nfs/dbraw/zinc/84/59/56/398845956.db2.gz LKQXUKMFUVOBBE-JSGCOSHPSA-N 0 0 309.435 2.551 10 0 DFAERN N=C(NC1CC1)c1ncc(Br)cc1Br ZINC000133376280 398861442 /nfs/dbraw/zinc/86/14/42/398861442.db2.gz XEGVPVRUVBGJFO-UHFFFAOYSA-N 0 0 319.000 2.684 10 0 DFAERN O=C(Nc1cncc(Br)c1)c1ccc(O)cc1O ZINC000153091354 283352381 /nfs/dbraw/zinc/35/23/81/283352381.db2.gz YKNPNKCYGWKNQJ-UHFFFAOYSA-N 0 0 309.119 2.508 10 0 DFAERN O=C(C[C@H]1Sc2ccccc2NC1=O)N[C@H]1C=CCCC1 ZINC000134633423 398866193 /nfs/dbraw/zinc/86/61/93/398866193.db2.gz WGQSBFHSUMCNJQ-SMDDNHRTSA-N 0 0 302.399 2.714 10 0 DFAERN COCCOc1cccc(-c2sc(C)nc2C(=O)OC)c1 ZINC000142197345 398897630 /nfs/dbraw/zinc/89/76/30/398897630.db2.gz KANGJBXDMVCBEQ-UHFFFAOYSA-N 0 0 307.371 2.930 10 0 DFAERN CN(C)S(=O)(=O)c1ccc2c(c1)[C@H](O)c1ccccc1C=C2 ZINC000142621471 398899709 /nfs/dbraw/zinc/89/97/09/398899709.db2.gz MPRGNTGIUDDLEC-QGZVFWFLSA-N 0 0 315.394 2.502 10 0 DFAERN Clc1ncc2c(-c3cccc(Br)n3)n[nH]c2n1 ZINC000143407628 398901547 /nfs/dbraw/zinc/90/15/47/398901547.db2.gz MNVBWMWZZLSHNK-UHFFFAOYSA-N 0 0 310.542 2.831 10 0 DFAERN CCOC(=O)c1nc2cc(Br)c(F)cc2cc1N ZINC000144421525 398905198 /nfs/dbraw/zinc/90/51/98/398905198.db2.gz DKQRORVZECHMQW-UHFFFAOYSA-N 0 0 313.126 2.895 10 0 DFAERN O[C@@]1(c2ccc(OC(F)(F)F)cc2)CCOc2cccnc21 ZINC000144747848 398906776 /nfs/dbraw/zinc/90/67/76/398906776.db2.gz IHVXAAHVLUJSRI-CQSZACIVSA-N 0 0 311.259 2.999 10 0 DFAERN CC(C)(C)OC(=O)NNCc1cc(Br)ccc1O ZINC000148912498 398916925 /nfs/dbraw/zinc/91/69/25/398916925.db2.gz DXULBGNBIJFEBX-UHFFFAOYSA-N 0 0 317.183 2.684 10 0 DFAERN CCOC(=O)CCC(=O)NC(=S)Nc1c(C)cc(C)cc1C ZINC000005979592 181303812 /nfs/dbraw/zinc/30/38/12/181303812.db2.gz SUXUKRJWYABOLP-UHFFFAOYSA-N 0 0 322.430 2.768 10 0 DFAERN COC[C@]1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O ZINC000006032018 181306851 /nfs/dbraw/zinc/30/68/51/181306851.db2.gz FTCOKXNKPOUEFH-LBPRGKRZSA-N 0 0 304.129 2.882 10 0 in-vitro DFAERN CO[C@H](n1cncn1)[C@](C)(O)c1ccc(Cl)cc1Cl ZINC000006032007 181307190 /nfs/dbraw/zinc/30/71/90/181307190.db2.gz ZAIHDCVTOLNXJF-NWDGAFQWSA-N 0 0 302.161 2.638 10 0 in-vitro DFAERN Clc1cccc(-c2nc(I)no2)c1 ZINC000158619867 398958647 /nfs/dbraw/zinc/95/86/47/398958647.db2.gz IVHDHXGTIBJABK-UHFFFAOYSA-N 0 0 306.490 2.995 10 0 DFAERN C[C@@H](CC1CC1)Nc1ncc(I)cn1 ZINC000159051217 398961715 /nfs/dbraw/zinc/96/17/15/398961715.db2.gz WKLAZVIMNLCDIU-ZETCQYMHSA-N 0 0 303.147 2.682 10 0 DFAERN C[C@@H]1C[C@H](C(=O)c2ccc(I)cc2)CO1 ZINC000161966709 398980140 /nfs/dbraw/zinc/98/01/40/398980140.db2.gz FJWDBGGBPVYNMP-SCZZXKLOSA-N 0 0 316.138 2.899 10 0 DFAERN CCN1C(=O)S/C(=C/c2cc(OC)c(OC)c(OC)c2)C1=O ZINC000006470439 181343403 /nfs/dbraw/zinc/34/34/03/181343403.db2.gz LPBOJPFLUMSIPR-XYOKQWHBSA-N 0 0 323.370 2.769 10 0 DFAERN CCOc1cccc2[nH]c(-c3cc(-c4cc[nH]n4)cnc3N)nc21 ZINC000168242320 398995168 /nfs/dbraw/zinc/99/51/68/398995168.db2.gz WCJYPNOUEGXVAF-UHFFFAOYSA-N 0 0 320.356 2.996 10 0 DFAERN COc1ccc2[nH]c(-c3cc(-c4cnoc4)cnc3N)nc2c1 ZINC000168267459 398995454 /nfs/dbraw/zinc/99/54/54/398995454.db2.gz XOYZQMWMXHOYLQ-UHFFFAOYSA-N 0 0 307.313 2.871 10 0 DFAERN O=C(C=Cc1ccco1)NC(=S)NCCc1ccccc1 ZINC000006596853 181359458 /nfs/dbraw/zinc/35/94/58/181359458.db2.gz ZSCJMDWRVDVJRQ-CMDGGOBGSA-N 0 0 300.383 2.526 10 0 DFAERN CN1c2ccccc2C(=O)N2CC[C@@H]3c4ccccc4N[C@H]3[C@H]12 ZINC000247961229 202700802 /nfs/dbraw/zinc/70/08/02/202700802.db2.gz DXBPINCMCBARIM-FSPWUOQZSA-N 0 0 305.381 2.886 10 0 DFAERN COCCNC(=O)c1c(C)c(C)c(C)n1Cc1ccccc1F ZINC000006774498 181386622 /nfs/dbraw/zinc/38/66/22/181386622.db2.gz NRTLKUUAKJSHFN-UHFFFAOYSA-N 0 0 318.392 2.977 10 0 DFAERN CC(C)[C@H](C(=O)[O-])[NH+]1CCN(c2nc3ccccc3s2)CC1 ZINC000006884337 181401000 /nfs/dbraw/zinc/40/10/00/181401000.db2.gz ZRAUBGZYEBVBLE-CQSZACIVSA-N 0 0 319.430 2.528 10 0 DFAERN CC(C)c1ccc([C@@H](C(=O)OC(C)(C)C)[C@@H]([NH3+])C(=O)[O-])cc1 ZINC000091365403 193046394 /nfs/dbraw/zinc/04/63/94/193046394.db2.gz GIQYMKQFMDZLMA-ZIAGYGMSSA-N 0 0 307.390 2.647 10 0 DFAERN CN(CC1CC(O)C1)C(=O)COc1ccc(Cl)cc1Cl ZINC000091463154 193059763 /nfs/dbraw/zinc/05/97/63/193059763.db2.gz JUWOACURXCMQJX-UHFFFAOYSA-N 0 0 318.200 2.602 10 0 DFAERN CN(CC1CC(O)C1)C(=O)Nc1ccccc1C(F)(F)F ZINC000091498680 193065338 /nfs/dbraw/zinc/06/53/38/193065338.db2.gz STNSJAYUJQBOPX-UHFFFAOYSA-N 0 0 302.296 2.940 10 0 DFAERN Cc1ccccc1OCC(=O)NC[C@](C)(O)Cc1ccsc1 ZINC000618257495 399054350 /nfs/dbraw/zinc/05/43/50/399054350.db2.gz XTTSFTOIXHITKG-QGZVFWFLSA-N 0 0 319.426 2.545 10 0 DFAERN O=C(c1cccc2ccccc21)N1CC(Nc2ccncn2)C1 ZINC000618255566 399053935 /nfs/dbraw/zinc/05/39/35/399053935.db2.gz FNAYIBSFDQSBBQ-UHFFFAOYSA-N 0 0 304.353 2.566 10 0 DFAERN Cn1ncc2c1nc1c(c2N)C(=O)C[C@@H](c2ccc(F)cc2)C1 ZINC000618255854 399054486 /nfs/dbraw/zinc/05/44/86/399054486.db2.gz AQZUNZDJOPFEKT-JTQLQIEISA-N 0 0 310.332 2.602 10 0 DFAERN Cc1cc(C)c(C)c(S(=O)(=O)NC[C@@]2(O)C=CCCC2)c1C ZINC000606440426 399070337 /nfs/dbraw/zinc/07/03/37/399070337.db2.gz RRFAYBKKXSCWPA-QGZVFWFLSA-N 0 0 323.458 2.670 10 0 DFAERN Cc1ccc(/C=C\C(=O)N(C[C@@H]2CCCO2)c2ccnnc2)o1 ZINC000606445187 399071712 /nfs/dbraw/zinc/07/17/12/399071712.db2.gz XMOFCBZTEPRTAA-WLMCBFPDSA-N 0 0 313.357 2.603 10 0 DFAERN C[C@@]1(COC(=O)C2CCCCC2)CN(c2ccccc2)NC1=O ZINC000255968379 202912238 /nfs/dbraw/zinc/91/22/38/202912238.db2.gz CZWKWDJBRGJFMI-SFHVURJKSA-N 0 0 316.401 2.668 10 0 DFAERN CCCCCCOc1cccc(OCC(=O)NCCOC)c1 ZINC000007261112 181450156 /nfs/dbraw/zinc/45/01/56/181450156.db2.gz WGNWJZSSLMFJSC-UHFFFAOYSA-N 0 0 309.406 2.787 10 0 DFAERN CN(Cc1cccnc1)C(=O)c1ccc(Br)cc1N ZINC000094042582 193340687 /nfs/dbraw/zinc/34/06/87/193340687.db2.gz PLRPRTWSJGWJBF-UHFFFAOYSA-N 0 0 320.190 2.699 10 0 DFAERN Cc1cc(NC(=O)c2ccc(Br)cc2N)ccn1 ZINC000094046941 193342011 /nfs/dbraw/zinc/34/20/11/193342011.db2.gz HLOWWRIASQGTCX-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN CN(c1ccc(Cl)nn1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000095074103 193415929 /nfs/dbraw/zinc/41/59/29/193415929.db2.gz IUPAEGVFRXHJQL-SNVBAGLBSA-N 0 0 312.801 2.576 10 0 DFAERN CC(C)(C)OC(=O)N1CCCC[C@H]1C[S@](=O)c1ccncc1 ZINC000095086799 193419624 /nfs/dbraw/zinc/41/96/24/193419624.db2.gz LDLCKGPPLDQMFE-WHEQGISXSA-N 0 0 324.446 2.979 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]([S@](=O)c2ccccn2)C1 ZINC000095084916 193419920 /nfs/dbraw/zinc/41/99/20/193419920.db2.gz OCKTYXYDMPIQIM-LAJNKCICSA-N 0 0 310.419 2.589 10 0 DFAERN CC(C)(C)OC(=O)N1CCCC[C@H]1COc1ncccc1O ZINC000095086595 193419944 /nfs/dbraw/zinc/41/99/44/193419944.db2.gz CCAWZDUBELKOJT-LBPRGKRZSA-N 0 0 308.378 2.956 10 0 DFAERN C[C@@H]1CN(c2cc(Cl)ncn2)CCN1C(=O)OC(C)(C)C ZINC000095090734 193422222 /nfs/dbraw/zinc/42/22/22/193422222.db2.gz IFRUSJWLORGMAS-SNVBAGLBSA-N 0 0 312.801 2.576 10 0 DFAERN Nc1ncc(I)c(C(F)(F)F)c1Cl ZINC000095929688 193449187 /nfs/dbraw/zinc/44/91/87/193449187.db2.gz AFFZTDWAVZHXCP-UHFFFAOYSA-N 0 0 322.455 2.941 10 0 DFAERN CCCOC(=O)c1ccc(CN2c3ccccc3C(=O)C2=O)cc1 ZINC000007966406 181511894 /nfs/dbraw/zinc/51/18/94/181511894.db2.gz YPCLEKPRPWRZHL-UHFFFAOYSA-N 0 0 323.348 2.983 10 0 DFAERN CC(=O)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1 ZINC000008555191 181563743 /nfs/dbraw/zinc/56/37/43/181563743.db2.gz QRZBOGUOVRRWOA-UHFFFAOYSA-N 0 0 319.430 2.536 10 0 DFAERN CC(C)CC(=O)NC[C@@H]1CN(c2ccc(Cl)cc2)C(=O)O1 ZINC000009071179 181601011 /nfs/dbraw/zinc/60/10/11/181601011.db2.gz RNVBBILEFSNIJV-CYBMUJFWSA-N 0 0 310.781 2.828 10 0 DFAERN CC(=O)CSc1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3 ZINC000009692034 181636174 /nfs/dbraw/zinc/63/61/74/181636174.db2.gz AGEVCLSCZIRUMC-SSDOTTSWSA-N 0 0 308.428 2.791 10 0 DFAERN Cc1cc(C(=O)/N=c2/sc3c(cc(C)cc3C)n2C)on1 ZINC000012634253 181784991 /nfs/dbraw/zinc/78/49/91/181784991.db2.gz PLCKCEUMJULAAY-FOCLMDBBSA-N 0 0 301.371 2.894 10 0 DFAERN Cc1cc(C(=O)/N=c2/sc3c(c(C)ccc3C)n2C)nn1C ZINC000013375956 181847182 /nfs/dbraw/zinc/84/71/82/181847182.db2.gz CMPUZHQBWGLQHH-WUKNDPDISA-N 0 0 314.414 2.640 10 0 DFAERN CCOC(=O)c1ccc(NC(=O)c2cc(C)n(CC)n2)cc1 ZINC000013703741 181881820 /nfs/dbraw/zinc/88/18/20/181881820.db2.gz NCUSOXFALNMUAN-UHFFFAOYSA-N 0 0 301.346 2.640 10 0 DFAERN CCCOC(=O)CCC(=O)NC(=S)Nc1cc(C)cc(C)c1 ZINC000013997091 181918418 /nfs/dbraw/zinc/91/84/18/181918418.db2.gz LZQBBFUSEMCJNX-UHFFFAOYSA-N 0 0 322.430 2.850 10 0 DFAERN CCCNC(=O)c1ccccc1NC(=S)NC(=O)CC(C)C ZINC000014010047 181919700 /nfs/dbraw/zinc/91/97/00/181919700.db2.gz XDRHHGFDHIJTRE-UHFFFAOYSA-N 0 0 321.446 2.686 10 0 DFAERN Cc1ccc(C)c(N2C[C@@H](C(=O)NCCC(C)C)CC2=O)c1 ZINC000015464549 182004306 /nfs/dbraw/zinc/00/43/06/182004306.db2.gz JAKSIRRSGDSJTB-HNNXBMFYSA-N 0 0 302.418 2.819 10 0 DFAERN Cc1ccc(C)c(N2C[C@@H](C(=O)N3CCC(C)CC3)CC2=O)c1 ZINC000015453432 182003081 /nfs/dbraw/zinc/00/30/81/182003081.db2.gz YNGPEBNCPOFYTG-INIZCTEOSA-N 0 0 314.429 2.915 10 0 DFAERN CC[C@H]1CCCCN1C(=O)CSc1nc2cccnc2[nH]1 ZINC000015943314 182025626 /nfs/dbraw/zinc/02/56/26/182025626.db2.gz AUVLOOVMACTERR-NSHDSACASA-N 0 0 304.419 2.841 10 0 DFAERN CC(=O)Nc1ccc(NC(=O)[C@@H](C)n2nnc3ccccc32)cc1 ZINC000016895571 182062264 /nfs/dbraw/zinc/06/22/64/182062264.db2.gz CQMPPRXYGKKLOT-LLVKDONJSA-N 0 0 323.356 2.589 10 0 DFAERN Cc1cccc(C)c1N[C@@H]1CC(=O)N(c2ccc(O)cc2)C1=O ZINC000016901638 182063143 /nfs/dbraw/zinc/06/31/43/182063143.db2.gz CAIHHBGCGWLKQP-OAHLLOKOSA-N 0 0 310.353 2.753 10 0 DFAERN COC[C@H](C)NC(=S)Nc1cccc(Br)c1 ZINC000016942089 182065272 /nfs/dbraw/zinc/06/52/72/182065272.db2.gz KJDRKRYWZDYUHT-QMMMGPOBSA-N 0 0 303.225 2.770 10 0 DFAERN Cc1ccc(S(C)(=O)=O)cc1NC(=O)c1ccc(Cl)nc1 ZINC000018700494 182102392 /nfs/dbraw/zinc/10/23/92/182102392.db2.gz KTKVSTSRDMUWMI-UHFFFAOYSA-N 0 0 324.789 2.699 10 0 DFAERN COc1ccc(CN(C)Cc2cc(C)no2)c(OC)c1OC ZINC000019146507 182105622 /nfs/dbraw/zinc/10/56/22/182105622.db2.gz GZKUCVWUHSEFDA-UHFFFAOYSA-N 0 0 306.362 2.641 10 0 DFAERN COCCNc1ncnc2sc(C(=O)OCC(C)C)c(C)c21 ZINC000019644600 182134458 /nfs/dbraw/zinc/13/44/58/182134458.db2.gz XNRGZVUONQXHMO-UHFFFAOYSA-N 0 0 323.418 2.871 10 0 DFAERN O=S(=O)(Nc1ccc(CCO)cc1)c1ccc(Cl)cc1 ZINC000019781514 182147779 /nfs/dbraw/zinc/14/77/79/182147779.db2.gz YLHOUCJMQZOGEP-UHFFFAOYSA-N 0 0 311.790 2.676 10 0 DFAERN Cc1cccc(NS(=O)(=O)c2ccccc2C(N)=S)c1C ZINC000019982002 182172893 /nfs/dbraw/zinc/17/28/93/182172893.db2.gz WVBSECAZPMSJFP-UHFFFAOYSA-N 0 0 320.439 2.738 10 0 DFAERN O=C1NCCCC[C@H]1Nc1ccc(Br)cc1F ZINC000020045329 182182776 /nfs/dbraw/zinc/18/27/76/182182776.db2.gz VXOBAIZTAAYFMI-LLVKDONJSA-N 0 0 301.159 2.669 10 0 DFAERN CCc1nc(CNc2ccc(-c3nc(C4CC4)no3)cn2)no1 ZINC000020109915 182187469 /nfs/dbraw/zinc/18/74/69/182187469.db2.gz NYXVLNDQQQNVCE-UHFFFAOYSA-N 0 0 312.333 2.567 10 0 DFAERN Cc1ccc(C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)cc1 ZINC000020398913 182214414 /nfs/dbraw/zinc/21/44/14/182214414.db2.gz NHHABBAIFJKDPY-SFHVURJKSA-N 0 0 322.408 2.916 10 0 DFAERN COc1ccccc1NC(=O)[C@H](C)NC(=O)c1ccc(F)cc1 ZINC000020399242 182214442 /nfs/dbraw/zinc/21/44/42/182214442.db2.gz QVTRPOYSECUUSM-NSHDSACASA-N 0 0 316.332 2.591 10 0 DFAERN C[N@@H+]1CCc2c(sc(NC(=O)C3CCCCC3)c2C(=O)[O-])C1 ZINC000020335289 182209235 /nfs/dbraw/zinc/20/92/35/182209235.db2.gz KKSARSGXOANLOR-UHFFFAOYSA-N 0 0 322.430 2.953 10 0 DFAERN Ic1ccc(NC[C@H]2CCCO2)cc1 ZINC000020359134 182211053 /nfs/dbraw/zinc/21/10/53/182211053.db2.gz AUVAADYUGSZFQC-LLVKDONJSA-N 0 0 303.143 2.882 10 0 DFAERN Ic1cccc(NC[C@@H]2CCCO2)c1 ZINC000020359793 182211073 /nfs/dbraw/zinc/21/10/73/182211073.db2.gz KFZCTWBRYRUKJI-NSHDSACASA-N 0 0 303.143 2.882 10 0 DFAERN COCCNC(=O)[C@H](C)Nc1cc(C(F)(F)F)ccc1Cl ZINC000020358886 182211119 /nfs/dbraw/zinc/21/11/19/182211119.db2.gz ZELKLVIXZDDSQY-QMMMGPOBSA-N 0 0 324.730 2.922 10 0 DFAERN Cc1ccccc1C1=NN=C(N2C[C@H](C)O[C@@H](C)C2)SC1 ZINC000020478302 182222188 /nfs/dbraw/zinc/22/21/88/182222188.db2.gz NIMLKSSNFSSYDV-STQMWFEESA-N 0 0 303.431 2.911 10 0 DFAERN CCOC(=O)[C@H](C)Sc1nnc(CC)n1-c1ccccc1 ZINC000020427562 182216429 /nfs/dbraw/zinc/21/64/29/182216429.db2.gz XUEQOVSKQHTHGC-NSHDSACASA-N 0 0 305.403 2.873 10 0 DFAERN Nc1ccc(Cl)cc1NC(=O)[C@H]1COc2ccccc2O1 ZINC000020559022 182231387 /nfs/dbraw/zinc/23/13/87/182231387.db2.gz PVTRVDVQOOFRSC-CQSZACIVSA-N 0 0 304.733 2.701 10 0 DFAERN C[C@H](OC[C@@H]1CCCCO1)C(=O)Nc1cc(Cl)ccc1N ZINC000020562062 182232783 /nfs/dbraw/zinc/23/27/83/182232783.db2.gz KDHJSSZXYRRPLL-JQWIXIFHSA-N 0 0 312.797 2.835 10 0 DFAERN CCc1ccccc1NS(=O)(=O)c1ccc(C(N)=S)cc1 ZINC000020553612 182231059 /nfs/dbraw/zinc/23/10/59/182231059.db2.gz AYCLQHCVRDLFRW-UHFFFAOYSA-N 0 0 320.439 2.684 10 0 DFAERN CC[C@H](C)NC(=O)[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1 ZINC000020613738 182238604 /nfs/dbraw/zinc/23/86/04/182238604.db2.gz VZHZHNUJDXATLI-UWVGGRQHSA-N 0 0 312.772 2.747 10 0 DFAERN O=C(CCCc1nc(-c2cccnc2)no1)NC1CCCC1 ZINC000021523918 182278621 /nfs/dbraw/zinc/27/86/21/182278621.db2.gz WGLSVLVUVBJBSV-UHFFFAOYSA-N 0 0 300.362 2.513 10 0 DFAERN CCCNC(=O)c1ccc(-n2cnc3ccccc3c2=O)cc1 ZINC000021870349 182295461 /nfs/dbraw/zinc/29/54/61/182295461.db2.gz WTONTMKWPPVRDZ-UHFFFAOYSA-N 0 0 307.353 2.526 10 0 DFAERN CC[C@H](C)NC(=O)c1ccc(-n2cnc3ccccc3c2=O)cc1 ZINC000021897662 182297488 /nfs/dbraw/zinc/29/74/88/182297488.db2.gz CHWRXRWOUZQUBJ-ZDUSSCGKSA-N 0 0 321.380 2.914 10 0 DFAERN Cc1cccc(C)c1NC(=O)C1CCN(C(=O)C2CC2)CC1 ZINC000024005725 182372257 /nfs/dbraw/zinc/37/22/57/182372257.db2.gz FXZYWPORVRSCOR-UHFFFAOYSA-N 0 0 300.402 2.891 10 0 DFAERN O=C1c2ccccc2C(=O)N1c1c(F)c(F)nc(F)c1Cl ZINC000024618196 182385623 /nfs/dbraw/zinc/38/56/23/182385623.db2.gz XTOAMRQZCUPJOZ-UHFFFAOYSA-N 0 0 312.634 2.953 10 0 DFAERN COc1ccc(OCC(=O)Nc2nncs2)c(C(C)(C)C)c1 ZINC000027912619 182496910 /nfs/dbraw/zinc/49/69/10/182496910.db2.gz ULGKIDMGZBADKG-UHFFFAOYSA-N 0 0 321.402 2.862 10 0 DFAERN Cc1cccc(NC(=O)[C@H](C)Oc2ccc3c(c2)OCO3)n1 ZINC000027974311 182501043 /nfs/dbraw/zinc/50/10/43/182501043.db2.gz HRKOOCOWRDAFNL-NSHDSACASA-N 0 0 300.314 2.525 10 0 DFAERN C[C@@H]1CCCC[C@H]1N(C)S(=O)(=O)c1ccc(Cl)nc1 ZINC000028044199 182505984 /nfs/dbraw/zinc/50/59/84/182505984.db2.gz HQEBHKZSDSCYDL-ZYHUDNBSSA-N 0 0 302.827 2.934 10 0 DFAERN C[C@@H](C(=O)Nc1ccccc1F)n1cc(Br)cn1 ZINC000028224049 182512594 /nfs/dbraw/zinc/51/25/94/182512594.db2.gz PGXANWODNPIDBB-QMMMGPOBSA-N 0 0 312.142 2.984 10 0 DFAERN CC(C)(CO)CCCCNC(=O)NCCCCC(C)(C)CO ZINC000028567530 182529305 /nfs/dbraw/zinc/52/93/05/182529305.db2.gz NBCDVJFRVVAORG-UHFFFAOYSA-N 0 0 316.486 2.663 10 0 DFAERN CC(=O)Nc1nc(N2CCOCC2)sc1Cc1ccccc1 ZINC000036636092 182832088 /nfs/dbraw/zinc/83/20/88/182832088.db2.gz ONFLAWCMSOWZDX-UHFFFAOYSA-N 0 0 317.414 2.529 10 0 DFAERN CCCNC(=O)COc1c(N)cc(Cl)cc1Br ZINC000037288439 182878200 /nfs/dbraw/zinc/87/82/00/182878200.db2.gz JCMFAULVNQLZNU-UHFFFAOYSA-N 0 0 321.602 2.590 10 0 DFAERN [NH3+][C@@H](CCSCc1cc(Br)ccc1F)C(=O)[O-] ZINC000037735556 182921631 /nfs/dbraw/zinc/92/16/31/182921631.db2.gz FNGRVVLOCKJPCN-JTQLQIEISA-N 0 0 322.199 2.623 10 0 DFAERN O=S(=O)(NCCC1CCCCC1)c1ccc2c(c1)CCN2 ZINC000037742201 182922525 /nfs/dbraw/zinc/92/25/25/182922525.db2.gz IHIVBXJBOQTVRP-UHFFFAOYSA-N 0 0 308.447 2.903 10 0 DFAERN COC(=O)[C@@H](NCC1CC1)c1ccc(Br)cc1F ZINC000037967953 182944741 /nfs/dbraw/zinc/94/47/41/182944741.db2.gz VOEWCQLGAZVVMY-LBPRGKRZSA-N 0 0 316.170 2.802 10 0 DFAERN CCOC(=O)[C@@](C)(NCC(F)(F)F)c1cccc(OC)c1 ZINC000037973751 182946814 /nfs/dbraw/zinc/94/68/14/182946814.db2.gz NWRSEMIUJWEFHV-ZDUSSCGKSA-N 0 0 305.296 2.625 10 0 DFAERN C[C@H](NC(=O)c1ccc(Cl)nc1)c1ccc2c(c1)OCO2 ZINC000037979688 182950064 /nfs/dbraw/zinc/95/00/64/182950064.db2.gz RSYAPMLEVCTTCO-VIFPVBQESA-N 0 0 304.733 2.955 10 0 DFAERN CC[C@H]1CCCCN1S(=O)(=O)c1cc(Cl)ccc1N ZINC000037929379 182938502 /nfs/dbraw/zinc/93/85/02/182938502.db2.gz KDQFDSPHGLCRBV-NSHDSACASA-N 0 0 302.827 2.875 10 0 DFAERN Cc1ncc(N)cc1C(=O)Nc1ccc(Br)cc1 ZINC000038094854 182988907 /nfs/dbraw/zinc/98/89/07/182988907.db2.gz IWPZEYZNMFXGMD-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN CC(C)Nc1cccnc1N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000038882794 183012499 /nfs/dbraw/zinc/01/24/99/183012499.db2.gz NMRYJHUUNFUCSW-UHFFFAOYSA-N 0 0 320.437 2.959 10 0 DFAERN COC(=O)[C@@H](Cc1c(C)cc(O)cc1C)NC(=O)OC(C)(C)C ZINC000038927950 183012793 /nfs/dbraw/zinc/01/27/93/183012793.db2.gz SJIKVTQQVPLJEA-CQSZACIVSA-N 0 0 323.389 2.618 10 0 DFAERN Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2ccoc21 ZINC000039127117 183014065 /nfs/dbraw/zinc/01/40/65/183014065.db2.gz PYWLPWNEDFVKEA-UHFFFAOYSA-N 0 0 316.744 2.715 10 0 DFAERN COc1ccc(C=C2N[C@H](c3cccc(OC)c3)OC2=O)cc1 ZINC000039384602 183017297 /nfs/dbraw/zinc/01/72/97/183017297.db2.gz OKSNVUZZSXVADD-RNIVLKNTSA-N 0 0 311.337 2.890 10 0 DFAERN CCOC(=O)C1(C(=O)OCC)CC[C@@H](OCc2ccccc2)C1 ZINC000039927946 183022873 /nfs/dbraw/zinc/02/28/73/183022873.db2.gz DUDIGEJQZDJOPP-OAHLLOKOSA-N 0 0 320.385 2.868 10 0 DFAERN COc1ccc2ncc(C(=O)Nc3ccccc3OC)c(O)c2c1 ZINC000039962748 183025453 /nfs/dbraw/zinc/02/54/53/183025453.db2.gz SGTIHNNUEGTYJT-UHFFFAOYSA-N 0 0 324.336 2.798 10 0 DFAERN CCn1c(CCCNC(=O)c2cccnc2)nc2ccccc21 ZINC000040181399 183044861 /nfs/dbraw/zinc/04/48/61/183044861.db2.gz WAFHRCOHMXRNRK-UHFFFAOYSA-N 0 0 308.385 2.814 10 0 DFAERN COCCn1c(CCNC(=O)c2ccccc2)nc2ccccc21 ZINC000040199392 183045673 /nfs/dbraw/zinc/04/56/73/183045673.db2.gz WSHJFTGQBGRENL-UHFFFAOYSA-N 0 0 323.396 2.655 10 0 DFAERN C/C=C\C(=O)NCCCc1nc2ccccc2n1CCOCC ZINC000040210357 183045816 /nfs/dbraw/zinc/04/58/16/183045816.db2.gz ZQYHVBYATZUGBJ-BAQGIRSFSA-N 0 0 315.417 2.698 10 0 DFAERN O=C(COc1ccccc1)Nc1nnc(-c2cccnc2)s1 ZINC000040311759 183053272 /nfs/dbraw/zinc/05/32/72/183053272.db2.gz AQWSNJHFRPSHQF-UHFFFAOYSA-N 0 0 312.354 2.618 10 0 DFAERN COc1ccc(CCn2c(CO)nc3ccccc32)cc1OC ZINC000040389957 183059863 /nfs/dbraw/zinc/05/98/63/183059863.db2.gz DMLHHPWZIWADAU-UHFFFAOYSA-N 0 0 312.369 2.789 10 0 DFAERN COc1ccccc1Cn1c(CNC(C)=O)nc2ccccc21 ZINC000040274105 183049915 /nfs/dbraw/zinc/04/99/15/183049915.db2.gz DKNDCLDKCXIRAP-UHFFFAOYSA-N 0 0 309.369 2.729 10 0 DFAERN COc1ccc(Nc2ncnc(Oc3cccnc3)c2N)cc1 ZINC000040782603 183134079 /nfs/dbraw/zinc/13/40/79/183134079.db2.gz ICYFHNOBIHALCR-UHFFFAOYSA-N 0 0 309.329 2.998 10 0 DFAERN Nc1c(Nc2cccc3ncccc32)ncnc1-n1ccnc1 ZINC000040797082 183135222 /nfs/dbraw/zinc/13/52/22/183135222.db2.gz JDSFABKSUOBCSJ-UHFFFAOYSA-N 0 0 303.329 2.536 10 0 DFAERN CC(C)(C)NC(=O)CCN1C(=O)c2cccc3cccc(c32)C1=O ZINC000040853078 183142112 /nfs/dbraw/zinc/14/21/12/183142112.db2.gz RMWSWZVHTQMQGQ-UHFFFAOYSA-N 0 0 324.380 2.741 10 0 DFAERN Cc1ccc2cccc(Oc3ncnc(-n4ccnc4)c3N)c2n1 ZINC000040752415 183128706 /nfs/dbraw/zinc/12/87/06/183128706.db2.gz PLKSTIDIIYCTJT-UHFFFAOYSA-N 0 0 318.340 2.893 10 0 DFAERN Nc1c(Nc2ccccc2F)ncnc1-n1nnc2ccccc21 ZINC000040759372 183130282 /nfs/dbraw/zinc/13/02/82/183130282.db2.gz LJUBWZZFIZKTOA-UHFFFAOYSA-N 0 0 321.319 2.675 10 0 DFAERN CCOC(=O)c1cccc(NC(=S)NC(=O)C(C)(C)C)c1 ZINC000040897946 183146986 /nfs/dbraw/zinc/14/69/86/183146986.db2.gz LZMRSAOEICUHHU-UHFFFAOYSA-N 0 0 308.403 2.722 10 0 DFAERN CC(C)COC(=O)c1ccc(NC(=S)NC(=O)C(C)C)cc1 ZINC000040897822 183147007 /nfs/dbraw/zinc/14/70/07/183147007.db2.gz VNLFGEJUILWRHQ-UHFFFAOYSA-N 0 0 322.430 2.968 10 0 DFAERN CC(C)OC(=O)c1ccc(NC(=S)NC(=O)C(C)C)cc1 ZINC000040897830 183147376 /nfs/dbraw/zinc/14/73/76/183147376.db2.gz CPZYHRYXXZZBDC-UHFFFAOYSA-N 0 0 308.403 2.721 10 0 DFAERN CCc1cc(Br)ccc1OCC(=O)NC(C)C ZINC000040944068 183150032 /nfs/dbraw/zinc/15/00/32/183150032.db2.gz HZMADYPLAKQSFW-UHFFFAOYSA-N 0 0 300.196 2.915 10 0 DFAERN Cc1ccc2[nH]c3nc(SCC(=O)OC(C)C)nnc3c2c1 ZINC000040963144 183151367 /nfs/dbraw/zinc/15/13/67/183151367.db2.gz NBQYECXTRKHKSJ-UHFFFAOYSA-N 0 0 316.386 2.858 10 0 DFAERN C[C@H](CN(C)C(=O)c1ccc(Cl)c(Cl)c1)C(N)=S ZINC000042456389 183273163 /nfs/dbraw/zinc/27/31/63/183273163.db2.gz VLHJPVBXJOYJDX-SSDOTTSWSA-N 0 0 305.230 2.988 10 0 DFAERN CCN(CCOC)[C@@H](C)C(=O)c1ccc(Br)cc1 ZINC000042493865 183277078 /nfs/dbraw/zinc/27/70/78/183277078.db2.gz XKUCFKFXXSSQML-NSHDSACASA-N 0 0 314.223 2.989 10 0 DFAERN COC[C@H](C)N(C)CC(=O)c1ccccc1Br ZINC000042518961 183279219 /nfs/dbraw/zinc/27/92/19/183279219.db2.gz UQWMJFAMWUOPFV-JTQLQIEISA-N 0 0 300.196 2.599 10 0 DFAERN Cc1ccc([C@@H](C)NS(=O)(=O)c2cc(N)cs2)s1 ZINC000042598467 183289341 /nfs/dbraw/zinc/28/93/41/183289341.db2.gz LZCJFYPVSMDAJX-MRVPVSSYSA-N 0 0 302.446 2.740 10 0 DFAERN CCN(CC(=O)c1ccc(Br)cc1)[C@H](C)COC ZINC000042774796 183307760 /nfs/dbraw/zinc/30/77/60/183307760.db2.gz UYSIYMYSPPZTHH-LLVKDONJSA-N 0 0 314.223 2.989 10 0 DFAERN Nc1cc(C(=O)NC[C@H]2CCCCO2)cc(Cl)c1Cl ZINC000042811495 183311245 /nfs/dbraw/zinc/31/12/45/183311245.db2.gz LGMJNUSURVFCMU-SECBINFHSA-N 0 0 303.189 2.875 10 0 DFAERN Fc1cnc(-c2ccncc2)c(I)c1 ZINC000047213269 183583999 /nfs/dbraw/zinc/58/39/99/183583999.db2.gz XTHJHIJTWYHHBL-UHFFFAOYSA-N 0 0 300.074 2.887 10 0 DFAERN Fc1nccc(I)c1-c1ccncc1 ZINC000047213276 183584134 /nfs/dbraw/zinc/58/41/34/183584134.db2.gz DTAAUEDUUUWRDR-UHFFFAOYSA-N 0 0 300.074 2.887 10 0 DFAERN COc1ccc(Br)cc1C[C@H](O)C[C@H]1CCCO1 ZINC000049598495 183746516 /nfs/dbraw/zinc/74/65/16/183746516.db2.gz FQRXPQCGSVNCBJ-QWHCGFSZSA-N 0 0 315.207 2.930 10 0 DFAERN CNc1ccnc(-c2cc3c(c(Br)c2)OCO3)n1 ZINC000050865527 183806555 /nfs/dbraw/zinc/80/65/55/183806555.db2.gz XWFWJYMSPUAWEN-UHFFFAOYSA-N 0 0 308.135 2.677 10 0 DFAERN OC[C@@H](Nc1ccc(Br)cc1)C1CCOCC1 ZINC000052179721 183852914 /nfs/dbraw/zinc/85/29/14/183852914.db2.gz YPMYCNBUYIADMT-CYBMUJFWSA-N 0 0 300.196 2.649 10 0 DFAERN CC[C@@H]1COCCN1CCNc1ccccc1Br ZINC000053385131 183900584 /nfs/dbraw/zinc/90/05/84/183900584.db2.gz ALWVZGLKIOHDCU-GFCCVEGCSA-N 0 0 313.239 2.972 10 0 DFAERN O=c1[nH]nc2cc(-c3ccccc3)nc(Nc3ccccc3F)n21 ZINC000057343973 184034077 /nfs/dbraw/zinc/03/40/77/184034077.db2.gz AYGAIUXPGYLHRE-UHFFFAOYSA-N 0 0 321.315 2.967 10 0 DFAERN O=c1[nH]nc2cc(-c3ccccc3)nc(Nc3cccc(F)c3)n21 ZINC000057343977 184034408 /nfs/dbraw/zinc/03/44/08/184034408.db2.gz DQOWVPCQPMUFEN-UHFFFAOYSA-N 0 0 321.315 2.967 10 0 DFAERN COC(=O)/C=C/C(=O)Nc1nc(-c2ccccc2)c(C)s1 ZINC000059482674 184139133 /nfs/dbraw/zinc/13/91/33/184139133.db2.gz HUADOJSYJZYDMQ-CMDGGOBGSA-N 0 0 302.355 2.786 10 0 DFAERN CON(C)C(=O)c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2 ZINC000060053926 184144016 /nfs/dbraw/zinc/14/40/16/184144016.db2.gz OWCOYUCZYJKRTP-UHFFFAOYSA-N 0 0 320.389 2.613 10 0 DFAERN CNc1ncc(Br)cc1C(=O)N(C)CC1CCC1 ZINC000061487249 184171290 /nfs/dbraw/zinc/17/12/90/184171290.db2.gz YORIJELZAVFSSZ-UHFFFAOYSA-N 0 0 312.211 2.758 10 0 DFAERN Cc1cccc(N)c1NC(=O)c1ccc(Br)cn1 ZINC000061860102 184190151 /nfs/dbraw/zinc/19/01/51/184190151.db2.gz UOZNWMMMOWWINC-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN C[C@H](C(=O)c1ccc(Br)cc1)N1CCCOCC1 ZINC000061919971 184195730 /nfs/dbraw/zinc/19/57/30/184195730.db2.gz PIUKPJLVNIQUPS-LLVKDONJSA-N 0 0 312.207 2.743 10 0 DFAERN NC(=S)[C@H]1CCC[C@@H]1NC(=O)c1cc(Cl)ccc1F ZINC000061885686 184192088 /nfs/dbraw/zinc/19/20/88/184192088.db2.gz BWYVHLQYYXDGKK-KWQFWETISA-N 0 0 300.786 2.664 10 0 DFAERN C[C@H](Oc1cccc(-n2ccnc2-c2ccccc2)c1)C(N)=O ZINC000065388145 184334066 /nfs/dbraw/zinc/33/40/66/184334066.db2.gz NXPABHAMGAVJIK-ZDUSSCGKSA-N 0 0 307.353 2.792 10 0 DFAERN O=S(=O)(c1cccc(-c2ccc(O)cc2)c1)N1CCCC1 ZINC000065340184 184325311 /nfs/dbraw/zinc/32/53/11/184325311.db2.gz RRVSHGROJYVETP-UHFFFAOYSA-N 0 0 303.383 2.844 10 0 DFAERN O=C(c1ccc([C@@H]2CCCO2)s1)N1CCc2[nH]cnc2C1 ZINC000065373775 184330739 /nfs/dbraw/zinc/33/07/39/184330739.db2.gz GRMSEKVJWNYEHN-LBPRGKRZSA-N 0 0 303.387 2.521 10 0 DFAERN O=c1c2ccc[nH]c-2cn1[C@@H](Cn1ccnc1)c1ccccc1 ZINC000065422824 184341682 /nfs/dbraw/zinc/34/16/82/184341682.db2.gz OVALTPSIQLKZGX-KRWDZBQOSA-N 0 0 304.353 2.675 10 0 DFAERN Nc1nnc([C@H]2CCCN(C(=O)OCc3ccccc3)C2)s1 ZINC000066054648 184385627 /nfs/dbraw/zinc/38/56/27/184385627.db2.gz NSHXIWDOXVXNFL-LBPRGKRZSA-N 0 0 318.402 2.637 10 0 DFAERN CC(C)(C)OC(=O)Nc1ccccc1[C@@H]1CCN(C(N)=O)C1 ZINC000616612864 399489354 /nfs/dbraw/zinc/48/93/54/399489354.db2.gz XLCHFTWMOCNVGA-LLVKDONJSA-N 0 0 305.378 2.902 10 0 DFAERN COC(=O)Cc1cc(OC(F)F)ccc1OC(F)(F)F ZINC000616576861 399486713 /nfs/dbraw/zinc/48/67/13/399486713.db2.gz RXNGRJAANXGGDF-UHFFFAOYSA-N 0 0 300.179 2.902 10 0 DFAERN CC(=O)Nc1ccccc1[C@H]1Cc2ccccc2N(CCO)C1 ZINC000616585926 399486993 /nfs/dbraw/zinc/48/69/93/399486993.db2.gz AGHDILSHVMRCDJ-INIZCTEOSA-N 0 0 310.397 2.784 10 0 DFAERN CC(=O)Nc1ccc([C@H]2c3ccccc3CCN2C(N)=O)cc1 ZINC000616585311 399487203 /nfs/dbraw/zinc/48/72/03/399487203.db2.gz NXYHOIDJLULORL-KRWDZBQOSA-N 0 0 309.369 2.671 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@@H](c2ccccc2CO)CC1 ZINC000616594776 399487685 /nfs/dbraw/zinc/48/76/85/399487685.db2.gz RHNLSBIGDYIPRE-OAHLLOKOSA-N 0 0 307.390 2.877 10 0 DFAERN CCOC(=O)N1CCOC[C@H](c2cncc3ccccc32)C1 ZINC000616593787 399487797 /nfs/dbraw/zinc/48/77/97/399487797.db2.gz LJWWMAWPPOLFDW-CQSZACIVSA-N 0 0 300.358 2.807 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@H](c2ccccc2CCO)C1 ZINC000616596137 399487873 /nfs/dbraw/zinc/48/78/73/399487873.db2.gz YYOSQSSIGFDDHA-OAHLLOKOSA-N 0 0 321.417 2.572 10 0 DFAERN CCOC(=O)N1CCC[C@H](N(C)C(=O)OC(C)(C)C)CC1 ZINC000616628871 399491687 /nfs/dbraw/zinc/49/16/87/399491687.db2.gz QMGWDIGAKZQJKB-LBPRGKRZSA-N 0 0 300.399 2.864 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCC[C@H]1c1ccccn1 ZINC000616616343 399490185 /nfs/dbraw/zinc/49/01/85/399490185.db2.gz SEQYIKQRJUCSPI-INIZCTEOSA-N 0 0 302.399 2.998 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@H]1c1ccnnc1 ZINC000616624713 399490699 /nfs/dbraw/zinc/49/06/99/399490699.db2.gz WYBPPMLDLUTXAA-INIZCTEOSA-N 0 0 317.414 2.783 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@H]1c1cn[nH]c1 ZINC000616624680 399490717 /nfs/dbraw/zinc/49/07/17/399490717.db2.gz VQKQVASFNGTRLF-HNNXBMFYSA-N 0 0 305.403 2.716 10 0 DFAERN COC(=O)N1CCCCC[C@@H]1CCNC(=O)OC(C)(C)C ZINC000616623424 399491085 /nfs/dbraw/zinc/49/10/85/399491085.db2.gz ZBWSMNMITWITAK-GFCCVEGCSA-N 0 0 300.399 2.912 10 0 DFAERN CC(C)(C)OC(=O)N1CCN[C@@H](c2cc3ccccc3nn2)C1 ZINC000616632824 399492388 /nfs/dbraw/zinc/49/23/88/399492388.db2.gz BOSXYUKKOYRRSQ-OAHLLOKOSA-N 0 0 314.389 2.511 10 0 DFAERN CC(=O)Nc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2)cc1 ZINC000616632598 399492416 /nfs/dbraw/zinc/49/24/16/399492416.db2.gz RRLJEXLOIORYAO-HNNXBMFYSA-N 0 0 319.405 2.526 10 0 DFAERN CC(=O)N1CCN[C@H](c2ccc(NC(=O)OC(C)(C)C)cc2)C1 ZINC000616634915 399492799 /nfs/dbraw/zinc/49/27/99/399492799.db2.gz DCPQUFLPPYUCSM-HNNXBMFYSA-N 0 0 319.405 2.526 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCC[C@@H](c2ncco2)C1 ZINC000616631319 399493046 /nfs/dbraw/zinc/49/30/46/399493046.db2.gz WWCQOQOAPNUPBL-CYBMUJFWSA-N 0 0 306.387 2.633 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@H]1c1cccc2ccnnc21 ZINC000616639440 399493334 /nfs/dbraw/zinc/49/33/34/399493334.db2.gz NHKWGJWYQIQQGU-AWEZNQCLSA-N 0 0 315.373 2.938 10 0 DFAERN CC(C)(C)OC(=O)N1CCCOC[C@H]1c1ccc(CO)cc1 ZINC000616648752 399494330 /nfs/dbraw/zinc/49/43/30/399494330.db2.gz WXVZZTNEQJFZEO-HNNXBMFYSA-N 0 0 307.390 2.877 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@H](c2cccc(CO)c2)CC1 ZINC000616663492 399495854 /nfs/dbraw/zinc/49/58/54/399495854.db2.gz JWDCAHRQXBFOFN-HNNXBMFYSA-N 0 0 307.390 2.877 10 0 DFAERN CS(=O)(=O)N1c2ccccc2CC[C@H]1c1cccc(N)c1 ZINC000616670677 399496209 /nfs/dbraw/zinc/49/62/09/399496209.db2.gz YSXIBXYCJPSCGP-INIZCTEOSA-N 0 0 302.399 2.722 10 0 DFAERN CCOC(=O)N1CCO[C@@H](c2cccc3ccnnc32)CC1 ZINC000616666308 399496218 /nfs/dbraw/zinc/49/62/18/399496218.db2.gz NQBNHGAGWINDSR-CQSZACIVSA-N 0 0 301.346 2.550 10 0 DFAERN CC(=O)[C@@H]1CCc2ccccc2N1CCNC(=O)OC(C)(C)C ZINC000616670226 399496688 /nfs/dbraw/zinc/49/66/88/399496688.db2.gz MPFGVLNYQASTND-HNNXBMFYSA-N 0 0 318.417 2.922 10 0 DFAERN OCCN1C[C@H](c2ccc3nnccc3c2)Cc2ccccc21 ZINC000616671987 399497063 /nfs/dbraw/zinc/49/70/63/399497063.db2.gz GYCSOUHWWXLMHL-QGZVFWFLSA-N 0 0 305.381 2.768 10 0 DFAERN CS(=O)(=O)N1C[C@@H](c2ccccc2F)Nc2ccccc21 ZINC000616679145 399497438 /nfs/dbraw/zinc/49/74/38/399497438.db2.gz CLBPLZDWXAGMJA-AWEZNQCLSA-N 0 0 306.362 2.759 10 0 DFAERN NS(=O)(=O)N1CC[C@@H](c2ccccc2Cl)c2ccccc21 ZINC000616676272 399497443 /nfs/dbraw/zinc/49/74/43/399497443.db2.gz MYJDRBSKIASOST-NSHDSACASA-N 0 0 322.817 2.886 10 0 DFAERN CC(C)(C)OC(=O)N1c2ccccc2NC[C@H]1c1nc[nH]n1 ZINC000616682747 399498130 /nfs/dbraw/zinc/49/81/30/399498130.db2.gz KPWYXHFZKNDQTF-LBPRGKRZSA-N 0 0 301.350 2.713 10 0 DFAERN OCCN1C[C@@H](c2cccc3ccnnc32)Nc2ccccc21 ZINC000616681652 399498151 /nfs/dbraw/zinc/49/81/51/399498151.db2.gz SDLWYHGDQVCKJM-INIZCTEOSA-N 0 0 306.369 2.595 10 0 DFAERN CNc1ccccc1[C@@H]1c2ccccc2CCN1S(C)(=O)=O ZINC000616681009 399498224 /nfs/dbraw/zinc/49/82/24/399498224.db2.gz RWKSWPNZDQGWED-KRWDZBQOSA-N 0 0 316.426 2.635 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc3ccnnc3c2)C1 ZINC000616645013 399494601 /nfs/dbraw/zinc/49/46/01/399494601.db2.gz RZKRSHCXXPEIAG-OAHLLOKOSA-N 0 0 315.373 2.938 10 0 DFAERN CCOC(=O)N1CCOCC[C@@H]1c1cccc2ccnnc21 ZINC000616656690 399494824 /nfs/dbraw/zinc/49/48/24/399494824.db2.gz YSBMIECTYVZJTM-CQSZACIVSA-N 0 0 301.346 2.550 10 0 DFAERN CC(=O)[C@H]1c2ccccc2CCN1CCNC(=O)OC(C)(C)C ZINC000616692429 399500100 /nfs/dbraw/zinc/50/01/00/399500100.db2.gz RESSZTXYAFPQTO-INIZCTEOSA-N 0 0 318.417 2.700 10 0 DFAERN CC(C)(C)OC(=O)N1C[C@@H](c2cnno2)Nc2ccccc21 ZINC000616689836 399499405 /nfs/dbraw/zinc/49/94/05/399499405.db2.gz IBRRNYHFWGVGHB-NSHDSACASA-N 0 0 302.334 2.978 10 0 DFAERN Cc1noc([C@@H]2C[C@H]3CCN(Cc4ccc(F)cc4)C[C@@H]3O2)n1 ZINC000248023168 257110692 /nfs/dbraw/zinc/11/06/92/257110692.db2.gz MUQRMMGRZNXJGN-KBMXLJTQSA-N 0 0 317.364 2.869 10 0 DFAERN CC(C)(C)OC(=O)N1CCc2nc(Br)ncc2C1 ZINC000307623424 257138147 /nfs/dbraw/zinc/13/81/47/257138147.db2.gz MDVDYVFCIXDBOF-UHFFFAOYSA-N 0 0 314.183 2.532 10 0 DFAERN CO[C@H]1CCN(c2ncc(F)cn2)C[C@H]1Cc1ccccc1 ZINC000503718754 257208441 /nfs/dbraw/zinc/20/84/41/257208441.db2.gz VTOIYGZIEMBVLQ-ZBFHGGJFSA-N 0 0 301.365 2.700 10 0 DFAERN Cc1ccc(NC(=O)[C@H](C)N2C(=O)COc3ccccc32)cc1 ZINC000019983997 134642135 /nfs/dbraw/zinc/64/21/35/134642135.db2.gz RZTVABVWLYAFTA-ZDUSSCGKSA-N 0 0 310.353 2.748 10 0 DFAERN Cc1cc(N2CCC3(CNC(=O)O3)CC2)nc(-c2ccccc2)n1 ZINC000065488873 134825615 /nfs/dbraw/zinc/82/56/15/134825615.db2.gz CDTWUIQSHPTQTD-UHFFFAOYSA-N 0 0 324.384 2.531 10 0 DFAERN O=C(NC[C@@H]1CCCS1)N[C@H]1CCCc2c(O)cccc21 ZINC000189532232 145823130 /nfs/dbraw/zinc/82/31/30/145823130.db2.gz GBNQRXSAWFLXAS-FZMZJTMJSA-N 0 0 306.431 2.964 10 0 DFAERN C[C@@H](NC(=O)CN1CCCc2c(N)cccc21)c1ccccc1 ZINC000261710855 146264307 /nfs/dbraw/zinc/26/43/07/146264307.db2.gz KZZHMAMIRALUIP-CQSZACIVSA-N 0 0 309.413 2.899 10 0 DFAERN Cc1ccc(S(=O)(=O)N2CCCc3c(N)cccc32)cc1F ZINC000261841732 146287324 /nfs/dbraw/zinc/28/73/24/146287324.db2.gz CMPVAAYGQGVHOQ-UHFFFAOYSA-N 0 0 320.389 2.858 10 0 DFAERN C[C@H](C(=O)NCCc1ccccc1)N1CCCc2c(N)cccc21 ZINC000261892633 146296921 /nfs/dbraw/zinc/29/69/21/146296921.db2.gz UGHAJSVOOKTQBX-OAHLLOKOSA-N 0 0 323.440 2.769 10 0 DFAERN C[C@@H](C(=O)NCc1cccs1)N1CCCc2c(N)cccc21 ZINC000261911292 146300161 /nfs/dbraw/zinc/30/01/61/146300161.db2.gz YHTJSVDFTBFDHC-LBPRGKRZSA-N 0 0 315.442 2.788 10 0 DFAERN O=C(N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21)c1ncoc1[C@@H]1CCCO1 ZINC000130651836 196098652 /nfs/dbraw/zinc/09/86/52/196098652.db2.gz XCNHORUTSIXZCM-CBBWQLFWSA-N 0 0 310.353 2.594 10 0 DFAERN CCNC(=O)[C@@H]1CN(C(=O)c2cccs2)CC12CCCCC2 ZINC000065266245 425902676 /nfs/dbraw/zinc/90/26/76/425902676.db2.gz UKOYVSKKFDEXCI-ZDUSSCGKSA-N 0 0 320.458 2.907 10 0 DFAERN Clc1ccc(-c2nnc(N3CCOCC3)o2)cc1Cl ZINC000000080462 425535140 /nfs/dbraw/zinc/53/51/40/425535140.db2.gz IENHWKHSRKWOJO-UHFFFAOYSA-N 0 0 300.145 2.880 10 0 DFAERN O=C1C(=Cc2ccccc2OC(F)F)NC(=S)N1C1CC1 ZINC000002789607 425603691 /nfs/dbraw/zinc/60/36/91/425603691.db2.gz FIMPADSVCNSSET-JXMROGBWSA-N 0 0 310.325 2.919 10 0 DFAERN COC(=O)c1c[nH]nc1NC(=S)Nc1ccc(C)c(C)c1 ZINC000008555474 425670556 /nfs/dbraw/zinc/67/05/56/425670556.db2.gz PUKNZYIKWPAUCX-UHFFFAOYSA-N 0 0 304.375 2.622 10 0 DFAERN COc1ccc([C@@H]2C[N@H+](Cc3ccccc3)C[C@@H]2C(=O)[O-])cc1 ZINC000008699178 425672346 /nfs/dbraw/zinc/67/23/46/425672346.db2.gz RGTVWKKHWZDFNK-ROUUACIJSA-N 0 0 311.381 2.995 10 0 DFAERN O=S1(=O)N=C(NCCSc2ccccc2)c2ccccc21 ZINC000009977015 425696502 /nfs/dbraw/zinc/69/65/02/425696502.db2.gz GPUIKQROQOSVDT-UHFFFAOYSA-N 0 0 318.423 2.517 10 0 DFAERN COc1cc(O)c2c(c1)O[C@@H](c1cc(O)cc(O)c1)CC2=O ZINC000014728402 425774365 /nfs/dbraw/zinc/77/43/65/425774365.db2.gz YEYLMQKEGSQNGZ-CQSZACIVSA-N 0 0 302.282 2.519 10 0 endogenous,in-man DFAERN Cc1ccccc1C(=O)NCCC(=O)N1CCc2ccccc2C1 ZINC000014876772 425775918 /nfs/dbraw/zinc/77/59/18/425775918.db2.gz LTBHYANTXRYMOI-UHFFFAOYSA-N 0 0 322.408 2.700 10 0 DFAERN COc1ccc(NCC(=O)Nc2cccc(F)c2)c(OC)c1 ZINC000015124104 425779710 /nfs/dbraw/zinc/77/97/10/425779710.db2.gz OQOVXOAGWWZCBL-UHFFFAOYSA-N 0 0 304.321 2.894 10 0 DFAERN O=C([O-])[C@@H]1Cc2ccc(F)cc2C[N@@H+]1Cc1ccc(F)cc1 ZINC000016082855 425782836 /nfs/dbraw/zinc/78/28/36/425782836.db2.gz LAEWPTVKQNNONI-INIZCTEOSA-N 0 0 303.308 2.976 10 0 DFAERN CCN(CC)c1ccc2cc(C(=O)n3ccnc3)c(=O)oc2c1 ZINC000025758936 425808219 /nfs/dbraw/zinc/80/82/19/425808219.db2.gz HFXKNJHVXQURHV-UHFFFAOYSA-N 0 0 311.341 2.524 10 0 DFAERN CC(=O)Oc1cccc2c1C(=O)c1c(cccc1OC(C)=O)C2 ZINC000013366512 425753822 /nfs/dbraw/zinc/75/38/22/425753822.db2.gz KZVNPJJZMRGJSL-UHFFFAOYSA-N 0 0 310.305 2.672 10 0 DFAERN COc1ccc(NC2=C(c3ccccc3)C(=O)N(C)C2=O)cc1 ZINC000013671643 425758720 /nfs/dbraw/zinc/75/87/20/425758720.db2.gz SRRMALAKIVOBLG-UHFFFAOYSA-N 0 0 308.337 2.517 10 0 DFAERN COc1cccc2c(=O)[nH]c(COc3ccc(F)cc3)nc12 ZINC000045817616 425862815 /nfs/dbraw/zinc/86/28/15/425862815.db2.gz AVBKRILJPNKYDL-UHFFFAOYSA-N 0 0 300.289 2.650 10 0 DFAERN COc1c2ccoc2c(OC)c2oc(CN(C)C)cc(=O)c12 ZINC000029405515 425825842 /nfs/dbraw/zinc/82/58/42/425825842.db2.gz HHUBXYHCHOOUKT-UHFFFAOYSA-N 0 0 303.314 2.618 10 0 DFAERN COc1ccc(Cn2c3ccccc3n3cncc3c2=O)cc1 ZINC000034572862 425842628 /nfs/dbraw/zinc/84/26/28/425842628.db2.gz SYAKZEXRPVIUIO-UHFFFAOYSA-N 0 0 305.337 2.706 10 0 DFAERN Cc1ccc(C)c(N2CC[C@@H](C(=O)NCc3ccccc3)C2=O)c1 ZINC000037573809 425848604 /nfs/dbraw/zinc/84/86/04/425848604.db2.gz KKIJZFJOQCAYAH-KRWDZBQOSA-N 0 0 322.408 2.973 10 0 DFAERN O=C(Nc1ccccc1)[C@H]1CCN(c2ccc(F)cc2F)C1=O ZINC000037571004 425848653 /nfs/dbraw/zinc/84/86/53/425848653.db2.gz JZDRGSGWZJXUBV-CYBMUJFWSA-N 0 0 316.307 2.956 10 0 DFAERN O=C(N[C@@H]1C[C@H]2OCCC[C@@H]12)c1nc(C2CC2)n2ccccc12 ZINC000333029776 268370107 /nfs/dbraw/zinc/37/01/07/268370107.db2.gz BVZONDBRQGWHQA-GZBFAFLISA-N 0 0 311.385 2.509 10 0 DFAERN CC(C)c1nnc2n1CCN(C(=O)[C@@H]1CC13CCCC3)[C@H]2C ZINC000333041878 268370426 /nfs/dbraw/zinc/37/04/26/268370426.db2.gz JPLMBRDTHIFXCC-STQMWFEESA-N 0 0 302.422 2.885 10 0 DFAERN Cc1cc(F)cc(C)c1S(=O)(=O)N[C@@H]1C[C@H](C)n2ccnc21 ZINC000333104007 268374728 /nfs/dbraw/zinc/37/47/28/268374728.db2.gz QMQYMNYATDFMKO-WCQYABFASA-N 0 0 323.393 2.623 10 0 DFAERN CC(C)[C@@H]1N(C(=O)Nc2cn(C)nc2C2CC2)C[C@@]12CCCO2 ZINC000333194460 268381287 /nfs/dbraw/zinc/38/12/87/268381287.db2.gz PCIUIJQKCMMFCT-RDJZCZTQSA-N 0 0 318.421 2.719 10 0 DFAERN CC(C)c1nn(C)cc1NC(=O)N1C[C@@]2(CCCO2)[C@H]1C(C)C ZINC000333239832 268385135 /nfs/dbraw/zinc/38/51/35/268385135.db2.gz ZOMJRZZATCWVSH-WBVHZDCISA-N 0 0 320.437 2.965 10 0 DFAERN CC(C)(c1noc([C@H]2CCS(=O)(=O)C2)n1)C1CCCCC1 ZINC000333250783 268386196 /nfs/dbraw/zinc/38/61/96/268386196.db2.gz YHWDFTFDSMHRAI-NSHDSACASA-N 0 0 312.435 2.830 10 0 DFAERN COCCN(C(=O)c1ccnc2[nH]c(C)nc21)[C@H]1CC[C@H](C)C1 ZINC000333258962 268387115 /nfs/dbraw/zinc/38/71/15/268387115.db2.gz LTMOJHPZZZYWHC-AAEUAGOBSA-N 0 0 316.405 2.544 10 0 DFAERN COCCN(C(=O)c1ccnc2[nH]c(C)nc21)[C@@H]1CC[C@@H](C)C1 ZINC000333258963 268387146 /nfs/dbraw/zinc/38/71/46/268387146.db2.gz LTMOJHPZZZYWHC-DGCLKSJQSA-N 0 0 316.405 2.544 10 0 DFAERN CC(C)n1c(CC2CC2)nnc1N1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000333279054 268388411 /nfs/dbraw/zinc/38/84/11/268388411.db2.gz XMFYTZIHGLDYRW-QAPCUYQASA-N 0 0 318.465 2.943 10 0 DFAERN CC(C)n1c(CC2CC2)nnc1N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000333279052 268388493 /nfs/dbraw/zinc/38/84/93/268388493.db2.gz XMFYTZIHGLDYRW-MAUKXSAKSA-N 0 0 318.465 2.943 10 0 DFAERN C[C@H]1C[C@H](O)CN(C(=O)N[C@@H]2CCC[C@H]2c2ccccc2)C1 ZINC000333560185 268404270 /nfs/dbraw/zinc/40/42/70/268404270.db2.gz GXZQGIZRWSZLPR-QSPRXWTASA-N 0 0 302.418 2.735 10 0 DFAERN CCC(=O)N(Cc1ccccc1)c1cccc(-c2nn[nH]n2)c1 ZINC000084707825 426243305 /nfs/dbraw/zinc/24/33/05/426243305.db2.gz AFEKWGFNMVZZCJ-UHFFFAOYSA-N 0 0 307.357 2.810 10 0 DFAERN Cc1c(N)ccc(I)c1Br ZINC000144723166 426258177 /nfs/dbraw/zinc/25/81/77/426258177.db2.gz FBERLUYVOLGHNV-UHFFFAOYSA-N 0 0 311.948 2.944 10 0 DFAERN O=C1c2ccccc2C(=O)N1Cc1ccc(Br)cn1 ZINC000145264668 426258926 /nfs/dbraw/zinc/25/89/26/426258926.db2.gz LZNPNRLOWNDGGD-UHFFFAOYSA-N 0 0 317.142 2.640 10 0 DFAERN CCn1c(Cn2ccnc2-c2nccs2)nc2ccncc21 ZINC000086860304 426261239 /nfs/dbraw/zinc/26/12/39/426261239.db2.gz FFLKHPQXHSKFLS-UHFFFAOYSA-N 0 0 310.386 2.820 10 0 DFAERN CNC(=O)C=C(c1ccccc1)c1cccc2[nH]nc(OC)c21 ZINC000089195847 426282593 /nfs/dbraw/zinc/28/25/93/426282593.db2.gz ZPJPUBYLEAEGHF-SDNWHVSQSA-N 0 0 307.353 2.749 10 0 DFAERN CC(C)c1ccc([C@H](C(=O)OC(C)(C)C)[C@@H]([NH3+])C(=O)[O-])cc1 ZINC000091365402 426341230 /nfs/dbraw/zinc/34/12/30/426341230.db2.gz GIQYMKQFMDZLMA-UONOGXRCSA-N 0 0 307.390 2.647 10 0 DFAERN CN(C(=O)OC(C)(C)C)C1CCN(CC(=O)c2ccc[nH]2)CC1 ZINC000095074617 426362124 /nfs/dbraw/zinc/36/21/24/426362124.db2.gz SVBJKTAYURIUHL-UHFFFAOYSA-N 0 0 321.421 2.529 10 0 DFAERN O[C@@H]1CCN(c2nc3ccccc3n2Cc2ccccc2F)C1 ZINC000095077706 426362748 /nfs/dbraw/zinc/36/27/48/426362748.db2.gz LPMCJWTXEUTQMW-CQSZACIVSA-N 0 0 311.360 2.795 10 0 DFAERN CN(CC(=O)c1cccs1)[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000095074786 426363379 /nfs/dbraw/zinc/36/33/79/426363379.db2.gz OCRARISKZVBVMP-LBPRGKRZSA-N 0 0 324.446 2.872 10 0 DFAERN CN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ncccc1O ZINC000095075148 426363433 /nfs/dbraw/zinc/36/34/33/426363433.db2.gz BVJJXKDOQLMGEB-ZDUSSCGKSA-N 0 0 321.421 2.871 10 0 DFAERN CN(CC(=O)c1ccco1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000095074778 426363890 /nfs/dbraw/zinc/36/38/90/426363890.db2.gz ZGDODGMGCQXIDG-CYBMUJFWSA-N 0 0 322.405 2.794 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](C[S@](=O)c2ccccn2)C1 ZINC000095085581 426364292 /nfs/dbraw/zinc/36/42/92/426364292.db2.gz SKGLSRZVRGSFIY-MCMMXHMISA-N 0 0 324.446 2.836 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](C[S@@](=O)c2ccccn2)C1 ZINC000095085579 426364400 /nfs/dbraw/zinc/36/44/00/426364400.db2.gz SKGLSRZVRGSFIY-DMZKTXOQSA-N 0 0 324.446 2.836 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1C[S@@](=O)c1ccncc1 ZINC000095086062 426364440 /nfs/dbraw/zinc/36/44/40/426364440.db2.gz RBXVSESKOQXPQG-QKVFXAPYSA-N 0 0 310.419 2.589 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1CNCC(=O)c1cccs1 ZINC000095085779 426364707 /nfs/dbraw/zinc/36/47/07/426364707.db2.gz RFFGHUGUUXTXAU-GFCCVEGCSA-N 0 0 324.446 2.920 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]([S@@](=O)Cc2ccccn2)C1 ZINC000095084982 426364755 /nfs/dbraw/zinc/36/47/55/426364755.db2.gz IWQDOWUIGOBKIN-RCDICMHDSA-N 0 0 324.446 2.730 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](COc2ncccc2O)C1 ZINC000095085397 426364810 /nfs/dbraw/zinc/36/48/10/426364810.db2.gz XJJGJULZNFMVIC-GFCCVEGCSA-N 0 0 308.378 2.813 10 0 DFAERN Cc1ccnc([S@](=O)C[C@H]2CCN(C(=O)OC(C)(C)C)C2)c1 ZINC000095090364 426365062 /nfs/dbraw/zinc/36/50/62/426365062.db2.gz RCPGXDFPNWODPA-XMHCIUCPSA-N 0 0 324.446 2.755 10 0 DFAERN Cc1ccc([S@@](=O)C[C@@H]2CCCN2C(=O)OC(C)(C)C)nc1 ZINC000095090120 426365449 /nfs/dbraw/zinc/36/54/49/426365449.db2.gz LBPSNEGPIMLUSL-WHEQGISXSA-N 0 0 324.446 2.897 10 0 DFAERN C[C@H](O[C@H]1CCCN(C(=O)OC(C)(C)C)C1)c1cnccn1 ZINC000095089305 426365702 /nfs/dbraw/zinc/36/57/02/426365702.db2.gz APBQHJDXRUTPFQ-STQMWFEESA-N 0 0 307.394 2.954 10 0 DFAERN NC(=O)c1cc(N)ccc1OCc1ccc(Br)cc1 ZINC000124270702 426478226 /nfs/dbraw/zinc/47/82/26/426478226.db2.gz JCQFZKQSSAQMBN-UHFFFAOYSA-N 0 0 321.174 2.709 10 0 DFAERN O=C1CO[C@@H]([C@@H](Oc2ccccc2Cl)c2ccccc2)CN1 ZINC000098180903 426480644 /nfs/dbraw/zinc/48/06/44/426480644.db2.gz VCEPAMNPHAPYGJ-WBVHZDCISA-N 0 0 317.772 2.975 10 0 DFAERN Cc1cnc(C)c(C(=O)c2cc(Br)ccc2N)n1 ZINC000196177268 426542715 /nfs/dbraw/zinc/54/27/15/426542715.db2.gz DRNVLPIFBMHTSC-UHFFFAOYSA-N 0 0 306.163 2.669 10 0 DFAERN Cn1c(=O)c2cccc(Br)c2nc1C(F)(F)F ZINC000224419513 426593375 /nfs/dbraw/zinc/59/33/75/426593375.db2.gz IHUHDOJKORLFQX-UHFFFAOYSA-N 0 0 307.069 2.715 10 0 DFAERN Cc1ccc(C(=O)n2c(N)c(C(N)=O)c3ccccc32)cc1C ZINC000226820015 426621690 /nfs/dbraw/zinc/62/16/90/426621690.db2.gz LNXRNIHBYJDQKP-UHFFFAOYSA-N 0 0 307.353 2.628 10 0 DFAERN Cc1nnc2sc(-c3c(F)c(F)c(F)c(F)c3F)nn12 ZINC000226293880 426617199 /nfs/dbraw/zinc/61/71/99/426617199.db2.gz VFIHQRWUBNCYKP-UHFFFAOYSA-N 0 0 306.219 2.857 10 0 DFAERN O=C([C@H]1CCCc2sccc21)N1CCC[C@@H](c2nnc[nH]2)C1 ZINC000333538654 271377436 /nfs/dbraw/zinc/37/74/36/271377436.db2.gz ZHPVMBCMZICTGL-YPMHNXCESA-N 0 0 316.430 2.692 10 0 DFAERN CCOC(=O)N(CCNC(=O)OC(C)(C)C)Cc1ccncc1 ZINC000253563689 427216209 /nfs/dbraw/zinc/21/62/09/427216209.db2.gz FSLXWUVSOOWLRX-UHFFFAOYSA-N 0 0 323.393 2.565 10 0 DFAERN O=C(CCC1CCCC1)N1C[C@@H](c2ccncc2)[C@H](CO)C1 ZINC000253399944 427200417 /nfs/dbraw/zinc/20/04/17/427200417.db2.gz DLQMHPYMYZYOOL-IRXDYDNUSA-N 0 0 302.418 2.586 10 0 DFAERN O[C@H](C[C@@H]1c2c(cccc2F)-c2cncn21)[C@@H]1CC[C@@H](O)CC1 ZINC000253387952 427202227 /nfs/dbraw/zinc/20/22/27/427202227.db2.gz YGACXVRLDHEXKY-GADXADSLSA-N 0 0 316.376 2.894 10 0 DFAERN COc1cccc(C=NNC(=O)CNc2ccccc2Cl)c1 ZINC000257353067 427336603 /nfs/dbraw/zinc/33/66/03/427336603.db2.gz PEGRNUFKHDVRFH-UHFFFAOYSA-N 0 0 317.776 2.911 10 0 DFAERN COC(=O)Cc1ccc(OC(F)(F)F)c(C(F)(F)F)c1N ZINC000575638852 430087666 /nfs/dbraw/zinc/08/76/66/430087666.db2.gz XAGZATSLGLBIFC-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN COC(=O)Cc1cc(N)c(C(F)(F)F)c(OC(F)(F)F)c1 ZINC000575638487 430087731 /nfs/dbraw/zinc/08/77/31/430087731.db2.gz UDFLBTYPQVPGBN-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN N#Cc1cc(C=O)cc(I)c1C(F)F ZINC000575643536 430087751 /nfs/dbraw/zinc/08/77/51/430087751.db2.gz RHUMHLJONMTCFV-UHFFFAOYSA-N 0 0 307.037 2.913 10 0 DFAERN OCc1cc(OC(F)F)cc(I)c1F ZINC000575660250 430088329 /nfs/dbraw/zinc/08/83/29/430088329.db2.gz QIYUDIUNVQCKDM-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN Oc1cc(I)c(F)c(OC(F)F)c1 ZINC000575660303 430088559 /nfs/dbraw/zinc/08/85/59/430088559.db2.gz ROHLRCPZDBNLHM-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN COc1c(O)cc(OC(F)F)cc1I ZINC000575661519 430088569 /nfs/dbraw/zinc/08/85/69/430088569.db2.gz HRXWXCXABAHVHW-UHFFFAOYSA-N 0 0 316.041 2.607 10 0 DFAERN COc1cc(OC(F)F)cc(I)c1O ZINC000575662341 430088854 /nfs/dbraw/zinc/08/88/54/430088854.db2.gz XEEDCHKUGUUSTJ-UHFFFAOYSA-N 0 0 316.041 2.607 10 0 DFAERN O=Cc1cc(F)c(I)cc1OC(F)F ZINC000575658555 430089249 /nfs/dbraw/zinc/08/92/49/430089249.db2.gz HANVLOCJLUKDPN-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN Oc1c(I)c(F)ccc1OC(F)F ZINC000575659220 430089329 /nfs/dbraw/zinc/08/93/29/430089329.db2.gz FNWKASDZQLSIGC-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN Cc1cc(I)cc(OC(F)F)c1O ZINC000575664259 430089643 /nfs/dbraw/zinc/08/96/43/430089643.db2.gz VSWOQOVCLIUJSB-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN NC(=O)c1c(Cl)c(Br)ccc1OC(F)F ZINC000575675273 430091157 /nfs/dbraw/zinc/09/11/57/430091157.db2.gz DWOXLCHNEHIKKX-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN CCOc1cc(CC)c(I)cc1CO ZINC000575695106 430092768 /nfs/dbraw/zinc/09/27/68/430092768.db2.gz IETHUCZNUJFYOF-UHFFFAOYSA-N 0 0 306.143 2.745 10 0 DFAERN CCOC(=O)Cc1cc(Br)cc(OC)c1OCC ZINC000575698805 430094212 /nfs/dbraw/zinc/09/42/12/430094212.db2.gz AEWCFLBSYFFLHH-UHFFFAOYSA-N 0 0 317.179 2.962 10 0 DFAERN CCOC(=O)Cc1cc(OCC)c(O)cc1Br ZINC000575700477 430094523 /nfs/dbraw/zinc/09/45/23/430094523.db2.gz RYHDJRYHPJCWKC-UHFFFAOYSA-N 0 0 303.152 2.659 10 0 DFAERN CCc1cc(C(N)=O)c(Br)cc1Br ZINC000575696661 430094581 /nfs/dbraw/zinc/09/45/81/430094581.db2.gz YMSMXHIQKMLJCE-UHFFFAOYSA-N 0 0 306.985 2.873 10 0 DFAERN CCc1c(Br)cc(Br)cc1C(N)=O ZINC000575696534 430094897 /nfs/dbraw/zinc/09/48/97/430094897.db2.gz WSMFBMOAICVELP-UHFFFAOYSA-N 0 0 306.985 2.873 10 0 DFAERN COC(=O)c1cc(OC)cc(Br)c1OC(F)F ZINC000575709927 430095510 /nfs/dbraw/zinc/09/55/10/430095510.db2.gz DEPGQIJXQPFETQ-UHFFFAOYSA-N 0 0 311.078 2.846 10 0 DFAERN COC(=O)c1cc(Br)cc(OC)c1OC(F)F ZINC000575711487 430096189 /nfs/dbraw/zinc/09/61/89/430096189.db2.gz UFCXUZRBNBQGDR-UHFFFAOYSA-N 0 0 311.078 2.846 10 0 DFAERN Nc1ccc(I)c(Br)c1F ZINC000575722425 430096706 /nfs/dbraw/zinc/09/67/06/430096706.db2.gz KNBIAMMGRVFKQE-UHFFFAOYSA-N 0 0 315.911 2.775 10 0 DFAERN COC(=O)Cc1c(Br)ccc(O)c1C(F)(F)F ZINC000575712077 430097313 /nfs/dbraw/zinc/09/73/13/430097313.db2.gz DNTVKXKJZSHBFS-UHFFFAOYSA-N 0 0 313.069 2.889 10 0 DFAERN Cc1c(N)c(Br)ccc1I ZINC000575721157 430097359 /nfs/dbraw/zinc/09/73/59/430097359.db2.gz YINKILRGCAWVJA-UHFFFAOYSA-N 0 0 311.948 2.944 10 0 DFAERN COC(=O)Cc1cc(I)cc(Cl)c1C ZINC000575713540 430097390 /nfs/dbraw/zinc/09/73/90/430097390.db2.gz XCRHYOUFYVYXHY-UHFFFAOYSA-N 0 0 324.545 2.969 10 0 DFAERN CCOC(=O)c1cc(N)c(CC)cc1I ZINC000575723857 430097593 /nfs/dbraw/zinc/09/75/93/430097593.db2.gz GAZFMXOQCHLXRC-UHFFFAOYSA-N 0 0 319.142 2.613 10 0 DFAERN Nc1cc(I)c(O)c(C(F)(F)F)c1 ZINC000575727885 430098926 /nfs/dbraw/zinc/09/89/26/430098926.db2.gz IQXVPJLBBBPXKC-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN COc1c(N)ccc(I)c1C(F)(F)F ZINC000575727664 430098947 /nfs/dbraw/zinc/09/89/47/430098947.db2.gz IEOFJYCIRYXCET-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN CCN1c2ccccc2[C@H]2C(=O)CN(C(=O)c3ccccc3)C[C@@H]21 ZINC000575310420 430076226 /nfs/dbraw/zinc/07/62/26/430076226.db2.gz UGRJZYVPTNWMGJ-PKOBYXMFSA-N 0 0 320.392 2.704 10 0 DFAERN O=C(c1ccoc1)N1CCCC[C@@H]1c1nc(-c2cccnc2)n[nH]1 ZINC000575312898 430078539 /nfs/dbraw/zinc/07/85/39/430078539.db2.gz DQQZXZXLWOYBPC-CQSZACIVSA-N 0 0 323.356 2.827 10 0 DFAERN CCc1c(C(F)(F)F)cc(S(N)(=O)=O)cc1C(F)(F)F ZINC000575339616 430078663 /nfs/dbraw/zinc/07/86/63/430078663.db2.gz IMUPVTRAOUORJK-UHFFFAOYSA-N 0 0 321.242 2.934 10 0 DFAERN CCOCc1nc([C@@H]2CCCN2C(=O)c2ccsc2)no1 ZINC000575315564 430078774 /nfs/dbraw/zinc/07/87/74/430078774.db2.gz POSBXTWLYLZNAX-NSHDSACASA-N 0 0 307.375 2.645 10 0 DFAERN Cc1cnc(CCNC(=O)c2ocnc2C)n1Cc1ccccc1 ZINC000575317549 430079021 /nfs/dbraw/zinc/07/90/21/430079021.db2.gz NLSIPQVQKIHKNI-UHFFFAOYSA-N 0 0 324.384 2.509 10 0 DFAERN CCOC(=O)c1nc(OC(F)(F)F)ccc1Br ZINC000575373736 430079752 /nfs/dbraw/zinc/07/97/52/430079752.db2.gz QANZRPAIOSVRDS-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN N#Cc1cc(I)c(C=O)c(C(F)F)c1 ZINC000575643400 430087404 /nfs/dbraw/zinc/08/74/04/430087404.db2.gz PZIZSWJIFMHTIZ-UHFFFAOYSA-N 0 0 307.037 2.913 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1COCC(=O)c1ccccn1 ZINC000095085933 277184502 /nfs/dbraw/zinc/18/45/02/277184502.db2.gz QPCUFTCZRQGRAE-CYBMUJFWSA-N 0 0 320.389 2.680 10 0 DFAERN COc1ccc(N2C(=O)[C@@H](OC(C)=O)[C@H]2c2ccccc2)cc1 ZINC000005858260 277417288 /nfs/dbraw/zinc/41/72/88/277417288.db2.gz YWTCDTFWPNSBIU-SJORKVTESA-N 0 0 311.337 2.715 10 0 DFAERN Cc1ccc([C@H]2CCN(C(=O)c3cnn4ccncc34)C2)c(C)c1 ZINC000329497331 278860883 /nfs/dbraw/zinc/86/08/83/278860883.db2.gz JGSWOVNOJQDUEU-HNNXBMFYSA-N 0 0 320.396 2.976 10 0 DFAERN CC[C@H]1C[C@H](C(=O)N2CCOc3cccc(F)c3C2)CC(=O)N1 ZINC000328661342 288347259 /nfs/dbraw/zinc/34/72/59/288347259.db2.gz AEAIPAXMGQQOMH-RYUDHWBXSA-N 0 0 320.364 2.692 10 0 DFAERN CCc1oc(C(=O)NC2CC[NH+](C(C)(C)C)CC2)cc1C(=O)[O-] ZINC000261686516 288665412 /nfs/dbraw/zinc/66/54/12/288665412.db2.gz RHRBWLQVHLDYNO-UHFFFAOYSA-N 0 0 322.405 2.533 10 0 DFAERN Nc1nc(C(F)(F)F)c(Br)nc1Br ZINC000095830578 295366747 /nfs/dbraw/zinc/36/67/47/295366747.db2.gz ISQZDYMNEPTFDV-UHFFFAOYSA-N 0 0 320.894 2.603 10 0 DFAERN C[C@H](CC(=O)Nc1nc2c(s1)CCCC2)N1CCCCC1=O ZINC000189002652 298309346 /nfs/dbraw/zinc/30/93/46/298309346.db2.gz FGSYPPHKLQQILA-LLVKDONJSA-N 0 0 321.446 2.752 10 0 DFAERN Cc1cc(C)cc(N2c3ncccc3S(=O)(=O)N=C2C)c1 ZINC000065255341 301226098 /nfs/dbraw/zinc/22/60/98/301226098.db2.gz VKZFNPWCDGDVBI-UHFFFAOYSA-N 0 0 301.371 2.957 10 0 DFAERN COCCCOc1cc(C[C@H](NC=O)C2CCC2)ccc1OC ZINC000584604032 337371339 /nfs/dbraw/zinc/37/13/39/337371339.db2.gz GJJSRFKLIDXHAF-INIZCTEOSA-N 0 0 321.417 2.568 10 0 DFAERN CC(C)CCN1c2ccc(NS(C)(=O)=O)cc2CC1=S ZINC000584605548 337371585 /nfs/dbraw/zinc/37/15/85/337371585.db2.gz YQEKMETYYDXNHP-UHFFFAOYSA-N 0 0 312.460 2.794 10 0 DFAERN O=C(c1nc2cccnn2c1-c1ccc(Cl)cc1)N1CCC1 ZINC000584606232 337371662 /nfs/dbraw/zinc/37/16/62/337371662.db2.gz OUXBYUBGWJQGHZ-UHFFFAOYSA-N 0 0 312.760 2.896 10 0 DFAERN Cc1c(C(F)F)nc2ccc(I)nn12 ZINC000584606117 337371689 /nfs/dbraw/zinc/37/16/89/337371689.db2.gz YRNXJQTURXBEPG-UHFFFAOYSA-N 0 0 309.057 2.580 10 0 DFAERN O=C(NC1CC1)c1nc2cccnn2c1-c1ccc(Cl)cc1 ZINC000584606080 337371704 /nfs/dbraw/zinc/37/17/04/337371704.db2.gz YOCIPGYKDZCTFU-UHFFFAOYSA-N 0 0 312.760 2.942 10 0 DFAERN COc1cc(/C=C(\Br)[N+](=O)[O-])cc(OC)c1OC ZINC000584611392 337372181 /nfs/dbraw/zinc/37/21/81/337372181.db2.gz AUFIQAKWYDVJER-UXBLZVDNSA-N 0 0 318.123 2.682 10 0 DFAERN Nc1ccc(N2CCC(c3cc4cccnc4[nH]c3=O)CC2)nc1 ZINC000584615986 337372965 /nfs/dbraw/zinc/37/29/65/337372965.db2.gz LLLOADRMBRKOAA-UHFFFAOYSA-N 0 0 321.384 2.697 10 0 DFAERN CCOC(=O)c1nc(N)c(-c2cccc(Br)c2)[nH]1 ZINC000584616869 337373022 /nfs/dbraw/zinc/37/30/22/337373022.db2.gz DXMJPKVXJFUOKD-UHFFFAOYSA-N 0 0 310.151 2.598 10 0 DFAERN COc1ccc(-c2ccc(I)nn2)cc1 ZINC000584631960 337376981 /nfs/dbraw/zinc/37/69/81/337376981.db2.gz FHCCSRPBOPUEAK-UHFFFAOYSA-N 0 0 312.110 2.757 10 0 DFAERN CCc1[nH]c(=O)c(C(=O)NC2CCCC2)cc1Br ZINC000584633289 337377513 /nfs/dbraw/zinc/37/75/13/337377513.db2.gz ZFHWRFGQEVBUHU-UHFFFAOYSA-N 0 0 313.195 2.785 10 0 DFAERN CC(C)(CO)NC(=O)C(C)(C)c1ccc(Br)cc1 ZINC000584654098 337377735 /nfs/dbraw/zinc/37/77/35/337377735.db2.gz PHBAMEGAJDAQHX-UHFFFAOYSA-N 0 0 314.223 2.614 10 0 DFAERN CC(C)(C)OC(=O)N1CCC([C@@H](O)c2ccncc2F)CC1 ZINC000584660475 337378281 /nfs/dbraw/zinc/37/82/81/337378281.db2.gz KKELZNKQELOBDU-CQSZACIVSA-N 0 0 310.369 2.901 10 0 DFAERN NC(=O)c1cnc2cncc(-c3ccc(C(F)(F)F)cc3)c2n1 ZINC000584649913 337380703 /nfs/dbraw/zinc/38/07/03/337380703.db2.gz ZHYWZEZGGPZYLJ-UHFFFAOYSA-N 0 0 318.258 2.810 10 0 DFAERN COC(=O)c1cc(Br)c(Br)cc1N ZINC000299889741 533717129 /nfs/dbraw/zinc/71/71/29/533717129.db2.gz OATPAGDXYYCICC-UHFFFAOYSA-N 0 0 308.957 2.580 10 0 DFAERN Brc1cncc(-c2nnc(-c3ccncc3)[nH]2)c1 ZINC000026440589 518231961 /nfs/dbraw/zinc/23/19/61/518231961.db2.gz TXZTUBXMBUFMKI-UHFFFAOYSA-N 0 0 302.135 2.691 10 0 DFAERN Cc1nnc([C@@H]2CCCCN2C(=O)c2cc(C)cc3cn[nH]c32)[nH]1 ZINC000328695155 534555044 /nfs/dbraw/zinc/55/50/44/534555044.db2.gz SYRRFUXMDBTSRY-AWEZNQCLSA-N 0 0 324.388 2.665 10 0 DFAERN CC(C)[C@@H](C(=O)N1CC[C@@H](c2cnn(C)c2)C1)c1ccncc1 ZINC000329307738 528356310 /nfs/dbraw/zinc/35/63/10/528356310.db2.gz ZGXGCIJFORMFGQ-NVXWUHKLSA-N 0 0 312.417 2.571 10 0 DFAERN O=C([O-])C[C@@H]1CCC[N@H+](Cc2cnn(Cc3ccccc3)c2)C1 ZINC000394465287 597413150 /nfs/dbraw/zinc/41/31/50/597413150.db2.gz KSBOMNGZZUNKQH-INIZCTEOSA-N 0 0 313.401 2.618 10 0 DFAERN CCC[C@](C)([NH2+]CC(=O)Nc1ccc(C)cc1Cl)C(=O)[O-] ZINC000036808860 600151310 /nfs/dbraw/zinc/15/13/10/600151310.db2.gz DGJTYENRWMJHCJ-HNNXBMFYSA-N 0 0 312.797 2.820 10 0 DFAERN CCC[C@@](C)([NH2+]CC(=O)Nc1ccc(Cl)cc1C)C(=O)[O-] ZINC000036807997 600151993 /nfs/dbraw/zinc/15/19/93/600151993.db2.gz RSKKWNSFHBCWSQ-OAHLLOKOSA-N 0 0 312.797 2.820 10 0 DFAERN C[NH+](C)[C@@H]1CCC[C@H](Nc2nc(Cl)c(C(=O)[O-])s2)C1 ZINC000715512940 601252571 /nfs/dbraw/zinc/25/25/71/601252571.db2.gz QDVMIQPEOSXIOI-JGVFFNPUSA-N 0 0 303.815 2.779 10 0 DFAERN COc1ccc(C[N@H+](CCC(=O)[O-])Cc2ccccc2)cn1 ZINC000692426745 601593696 /nfs/dbraw/zinc/59/36/96/601593696.db2.gz CCIOVUMBVFAPKJ-UHFFFAOYSA-N 0 0 300.358 2.567 10 0 DFAERN CC(C)(C)[C@H]([NH2+]Cc1cnn(Cc2ccccc2)c1)C(=O)[O-] ZINC000390401628 604645100 /nfs/dbraw/zinc/64/51/00/604645100.db2.gz ANFDTRCEKHSYQS-OAHLLOKOSA-N 0 0 301.390 2.520 10 0 DFAERN Cn1c(=O)cc(C(=O)NCCc2ccccc2F)c2ccccc21 ZINC000074715055 185011694 /nfs/dbraw/zinc/01/16/94/185011694.db2.gz VLQSYPXSMVYRJM-UHFFFAOYSA-N 0 0 324.355 2.650 10 0 DFAERN CCOc1ccc(NC(=O)COc2ccc(C)cc2)c(N)c1 ZINC000076859781 185047254 /nfs/dbraw/zinc/04/72/54/185047254.db2.gz CRIUAOKCRDHALQ-UHFFFAOYSA-N 0 0 300.358 2.993 10 0 DFAERN COC(=O)c1cc(CCNC(=O)OC(C)(C)C)cc(C(C)=O)c1 ZINC000095764908 185384118 /nfs/dbraw/zinc/38/41/18/185384118.db2.gz FFPZIJYTWJLWKE-UHFFFAOYSA-N 0 0 321.373 2.743 10 0 DFAERN CNC(=O)OCC(CO)(c1ccc(C)cc1)c1ccc(C)cc1 ZINC000003613130 398348358 /nfs/dbraw/zinc/34/83/58/398348358.db2.gz WNPSVNKFQVAULY-UHFFFAOYSA-N 0 0 313.397 2.938 10 0 DFAERN O=C(C[C@H]1CCCCC(=O)N1)N1CCC[C@@]2(CCCOC2)C1 ZINC000328676398 231302770 /nfs/dbraw/zinc/30/27/70/231302770.db2.gz RQVCQCPJVGFJHF-RHSMWYFYSA-N 0 0 308.422 2.695 10 0 DFAERN O[C@H](c1cccc(I)c1)C(F)(F)F ZINC000231423997 398357217 /nfs/dbraw/zinc/35/72/17/398357217.db2.gz NGUOCPAGZBJERM-SSDOTTSWSA-N 0 0 302.033 2.887 10 0 DFAERN Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)C[C@H]1CCCCC(=O)N1 ZINC000328684035 231306016 /nfs/dbraw/zinc/30/60/16/231306016.db2.gz WMTRIKNDVPBQMU-ZIAGYGMSSA-N 0 0 318.421 2.979 10 0 DFAERN CCc1c(C(F)(F)F)ccc(S(N)(=O)=O)c1C(F)(F)F ZINC000514281477 398357839 /nfs/dbraw/zinc/35/78/39/398357839.db2.gz AMAMXBPVPBALBP-UHFFFAOYSA-N 0 0 321.242 2.934 10 0 DFAERN CCCC[C@H](C[NH2+]CCOS(=O)([O-])=S)C1CCCC1 ZINC000005554501 398351380 /nfs/dbraw/zinc/35/13/80/398351380.db2.gz KBCYZECVPKKIAZ-CYBMUJFWSA-N 0 0 309.497 2.724 10 0 DFAERN CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)n1nnc2ccccc21 ZINC000006389624 398354364 /nfs/dbraw/zinc/35/43/64/398354364.db2.gz HEVSWYBZGHNEAZ-ZDUSSCGKSA-N 0 0 318.377 2.621 10 0 DFAERN O[C@@H](c1ccoc1)c1cccc(I)c1 ZINC000229490311 398354919 /nfs/dbraw/zinc/35/49/19/398354919.db2.gz BFGDSWQYGCEUSL-LLVKDONJSA-N 0 0 300.095 2.966 10 0 DFAERN Cc1nc(-c2nc(I)ns2)cs1 ZINC000235961694 398361380 /nfs/dbraw/zinc/36/13/80/398361380.db2.gz BUQHOLOBOUTOSP-UHFFFAOYSA-N 0 0 309.157 2.575 10 0 DFAERN O=C(C[C@H]1CCCCC(=O)N1)N1CCO[C@@H](c2ccsc2)C1 ZINC000328776914 231340066 /nfs/dbraw/zinc/34/00/66/231340066.db2.gz IHASIUXTCVEPJV-ZIAGYGMSSA-N 0 0 322.430 2.937 10 0 DFAERN Nc1nnc(-c2cc(Br)sc2Br)o1 ZINC000236381819 398361966 /nfs/dbraw/zinc/36/19/66/398361966.db2.gz SWZMRCBONGBJLB-UHFFFAOYSA-N 0 0 324.985 2.905 10 0 DFAERN Cc1cc(C2CCN(C(=O)C[C@H]3CCCCC(=O)N3)CC2)[nH]n1 ZINC000328840532 231363201 /nfs/dbraw/zinc/36/32/01/231363201.db2.gz UNIGAHBWLRNMBU-CQSZACIVSA-N 0 0 318.421 2.713 10 0 DFAERN Cc1noc(C2CCN(Cc3nc4cccnc4s3)CC2)n1 ZINC000328873267 231373606 /nfs/dbraw/zinc/37/36/06/231373606.db2.gz IZOLAILCNARFCT-UHFFFAOYSA-N 0 0 315.402 2.762 10 0 DFAERN CCOC(=O)Cc1cccc(I)c1C ZINC000238260874 398377436 /nfs/dbraw/zinc/37/74/36/398377436.db2.gz LSZIXMYYFHDUJL-UHFFFAOYSA-N 0 0 304.127 2.705 10 0 DFAERN COC(=O)Cc1cccc(Cl)c1I ZINC000238394853 398377639 /nfs/dbraw/zinc/37/76/39/398377639.db2.gz JSYFQPDGPLWABV-UHFFFAOYSA-N 0 0 310.518 2.660 10 0 DFAERN COC(=O)Cc1cc(I)ccc1Cl ZINC000238388291 398377708 /nfs/dbraw/zinc/37/77/08/398377708.db2.gz ARAXCQOJVNENON-UHFFFAOYSA-N 0 0 310.518 2.660 10 0 DFAERN Cc1cc(Br)c2nc(-c3ccncc3)cc(=O)n2c1 ZINC000090376071 185293285 /nfs/dbraw/zinc/29/32/85/185293285.db2.gz ULZDIMUBUZUKOU-UHFFFAOYSA-N 0 0 316.158 2.827 10 0 DFAERN CN(C)c1nc(-c2ccccc2)ncc1C(=O)N1CCCCC1 ZINC000090502141 185299452 /nfs/dbraw/zinc/29/94/52/185299452.db2.gz ZACXOTFSWLBTJE-UHFFFAOYSA-N 0 0 310.401 2.836 10 0 DFAERN COc1cc(C(N)=O)ccc1Nc1ncnc2scc(C)c21 ZINC000090526455 185300184 /nfs/dbraw/zinc/30/01/84/185300184.db2.gz FZOGZHFEDCRSEU-UHFFFAOYSA-N 0 0 314.370 2.851 10 0 DFAERN COc1ccc(-c2ccc3nc(N)nc(N)c3n2)cc1Cl ZINC000090548054 185302385 /nfs/dbraw/zinc/30/23/85/185302385.db2.gz PFRHYSMVBVJADD-UHFFFAOYSA-N 0 0 301.737 2.518 10 0 DFAERN O=c1ccsn1Cc1cccc(I)c1 ZINC000090560898 185303347 /nfs/dbraw/zinc/30/33/47/185303347.db2.gz LUAMXMKELMPXSJ-UHFFFAOYSA-N 0 0 317.151 2.563 10 0 DFAERN Cn1ccnc1C[C@H]1CCCN(C(=O)c2ccnc(C3CC3)c2)C1 ZINC000329670405 231594981 /nfs/dbraw/zinc/59/49/81/231594981.db2.gz SUYRJQDHSSAWBW-CQSZACIVSA-N 0 0 324.428 2.787 10 0 DFAERN O=C(C[C@H]1CCCCC(=O)N1)N1CCCCC[C@@H]1c1ncon1 ZINC000329834533 231635124 /nfs/dbraw/zinc/63/51/24/231635124.db2.gz LTBMQTOWDPZVHA-CHWSQXEVSA-N 0 0 320.393 2.803 10 0 DFAERN C[C@H](CC(=O)N1CCC[C@H]1c1ccncc1)N1CCCCC1=O ZINC000329927030 231663566 /nfs/dbraw/zinc/66/35/66/231663566.db2.gz LEXHJAJXDXZJDS-ZBFHGGJFSA-N 0 0 315.417 2.536 10 0 DFAERN CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1cc(O)ccc12 ZINC000585672676 398440414 /nfs/dbraw/zinc/44/04/14/398440414.db2.gz MRUMYIVAIOMKBK-UHFFFAOYSA-N 0 0 318.373 2.613 10 0 DFAERN Fc1cccc(N[C@@H]2CCOC2)c1I ZINC000300974675 398493528 /nfs/dbraw/zinc/49/35/28/398493528.db2.gz QKKITCRGKRBNML-SSDOTTSWSA-N 0 0 307.106 2.631 10 0 DFAERN COC(=O)[C@@H](C)Nc1cccc(I)c1C ZINC000300764685 398493724 /nfs/dbraw/zinc/49/37/24/398493724.db2.gz BVROOYSLMWPEGA-MRVPVSSYSA-N 0 0 319.142 2.573 10 0 DFAERN COC(=O)C=CNc1ccc(C)c(I)c1 ZINC000300916806 398493753 /nfs/dbraw/zinc/49/37/53/398493753.db2.gz GFJOFFKBYSRLLB-AATRIKPKSA-N 0 0 317.126 2.698 10 0 DFAERN CC[C@H](O)CNc1cccc(I)c1C ZINC000300983443 398493959 /nfs/dbraw/zinc/49/39/59/398493959.db2.gz SNCIEVGZZKQESO-VIFPVBQESA-N 0 0 305.159 2.782 10 0 DFAERN Ic1ccc(OCc2cnns2)cc1 ZINC000306637372 398508586 /nfs/dbraw/zinc/50/85/86/398508586.db2.gz BMPBGJMUZPQWGL-UHFFFAOYSA-N 0 0 318.139 2.722 10 0 DFAERN C[C@H]1CCCN1C(=O)c1sccc1I ZINC000307247867 398510777 /nfs/dbraw/zinc/51/07/77/398510777.db2.gz HCHATOXRCQGJIS-ZETCQYMHSA-N 0 0 321.183 2.977 10 0 DFAERN CN(C)C(=O)C[S@@](=O)Cc1ccc(-c2ccccc2)cc1 ZINC000034639804 398548400 /nfs/dbraw/zinc/54/84/00/398548400.db2.gz MPNYACFMSMENCK-OAQYLSRUSA-N 0 0 301.411 2.691 10 0 DFAERN CC(C)N(C(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1=O ZINC000034531437 398548259 /nfs/dbraw/zinc/54/82/59/398548259.db2.gz GQMRJDWDHFZOCS-UHFFFAOYSA-N 0 0 304.346 2.843 10 0 DFAERN NC(=O)C[S@](=O)Cc1cccc(-c2ccccc2Cl)c1 ZINC000035875609 398552185 /nfs/dbraw/zinc/55/21/85/398552185.db2.gz XRJUMLGJVOPQHR-FQEVSTJZSA-N 0 0 307.802 2.741 10 0 DFAERN Cc1cccc(C)c1OCCn1c2ccccc2c(=O)oc1=O ZINC000039288669 398559287 /nfs/dbraw/zinc/55/92/87/398559287.db2.gz NHJRZKMRWPKZFC-UHFFFAOYSA-N 0 0 311.337 2.651 10 0 DFAERN COc1cc2c(cc1OC)CN(c1cc(Cl)ncn1)CC2 ZINC000040422464 398561288 /nfs/dbraw/zinc/56/12/88/398561288.db2.gz JAQIXIXXYXVZRI-UHFFFAOYSA-N 0 0 305.765 2.710 10 0 DFAERN O=C(Nc1ccccc1NC1CCCC1)[C@H]1CCCC(=O)N1 ZINC000279821752 215175627 /nfs/dbraw/zinc/17/56/27/215175627.db2.gz BLJMHACREWHKLH-OAHLLOKOSA-N 0 0 301.390 2.648 10 0 DFAERN CC[C@H]1CC[C@@H](n2ncc(I)c2N)C1 ZINC000070763181 398598161 /nfs/dbraw/zinc/59/81/61/398598161.db2.gz JMPWNFZAHHVLLW-JGVFFNPUSA-N 0 0 305.163 2.821 10 0 DFAERN COc1ccc(-c2cc(C[C@H](C)O)ccc2O)cc1C[C@H](C)O ZINC000072142321 398613273 /nfs/dbraw/zinc/61/32/73/398613273.db2.gz NUXDOJPLSMOYCM-STQMWFEESA-N 0 0 316.397 2.914 10 0 DFAERN COC(=O)CCn1cc(C)c(=O)c2cc(C(F)(F)F)ccc21 ZINC000072236984 191081106 /nfs/dbraw/zinc/08/11/06/191081106.db2.gz BSAPMGHAFIZEKX-UHFFFAOYSA-N 0 0 313.275 2.892 10 0 DFAERN Cc1cc(C)n(CCNC(=O)C23CC4CC(CC(C4)C2)C3)n1 ZINC000044158854 398636893 /nfs/dbraw/zinc/63/68/93/398636893.db2.gz OUYJICUIRDWWOS-UHFFFAOYSA-N 0 0 301.434 2.833 10 0 DFAERN O=C(Nc1ccc(F)c(Cl)c1)c1nc(-c2cnccn2)no1 ZINC000044122034 398637042 /nfs/dbraw/zinc/63/70/42/398637042.db2.gz JVMNQOFFNAKSAP-UHFFFAOYSA-N 0 0 319.683 2.571 10 0 DFAERN CC(C)(C)C(=O)NCC1CCN(C(=O)c2ccccc2F)CC1 ZINC000044006166 398634960 /nfs/dbraw/zinc/63/49/60/398634960.db2.gz MRTOUOAHNULWJU-UHFFFAOYSA-N 0 0 320.408 2.840 10 0 DFAERN CC(C)CC(=O)NCC1CCN(C(=O)c2ccccc2F)CC1 ZINC000044006160 398634976 /nfs/dbraw/zinc/63/49/76/398634976.db2.gz HLVQXGGTYRZVKU-UHFFFAOYSA-N 0 0 320.408 2.840 10 0 DFAERN CC[C@@H](C)N(C(=O)c1nc(-c2cnccn2)no1)[C@@H](C)CC ZINC000044122228 398636571 /nfs/dbraw/zinc/63/65/71/398636571.db2.gz JVGIQWXOOJMDGR-PHIMTYICSA-N 0 0 303.366 2.566 10 0 DFAERN COC(=O)c1cnc(Br)cc1OC(F)(F)F ZINC000381210174 398659587 /nfs/dbraw/zinc/65/95/87/398659587.db2.gz DRZWRSGXXRLHDN-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN O=C(NCc1ccncc1)c1ccc(-c2ccc(F)cc2)[nH]c1=O ZINC000072450989 191170143 /nfs/dbraw/zinc/17/01/43/191170143.db2.gz DHGMSBBSYYFKMZ-UHFFFAOYSA-N 0 0 323.327 2.506 10 0 DFAERN COc1ccccc1Nc1nc(N)c2c(n1)CC(C)(C)CC2=O ZINC000072467677 191173910 /nfs/dbraw/zinc/17/39/10/191173910.db2.gz UODJFGUGKLQVSU-UHFFFAOYSA-N 0 0 312.373 2.966 10 0 DFAERN c1coc(-c2ccnc3nc(-c4ccc5c(c4)OCCO5)nn32)c1 ZINC000072472259 191175936 /nfs/dbraw/zinc/17/59/36/191175936.db2.gz KNQGOKUAZJQBSX-UHFFFAOYSA-N 0 0 320.308 2.823 10 0 DFAERN CC[C@H](C)c1nnc(N2CC(=O)N[C@H]3CCCC[C@H]32)n1C(C)C ZINC000428198658 398703210 /nfs/dbraw/zinc/70/32/10/398703210.db2.gz ZGVUPJAWUAQNKT-MELADBBJSA-N 0 0 319.453 2.620 10 0 DFAERN Cc1cnoc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000073155446 191285788 /nfs/dbraw/zinc/28/57/88/191285788.db2.gz QWBVIMRVPCXKLF-UHFFFAOYSA-N 0 0 305.765 2.599 10 0 DFAERN Nc1ccc2c(cnn2C(=O)COc2ccc(Cl)cc2)c1 ZINC000003614904 181041590 /nfs/dbraw/zinc/04/15/90/181041590.db2.gz USSBRECOFZSWDW-UHFFFAOYSA-N 0 0 301.733 2.991 10 0 DFAERN Nc1nc(N)c2cc(CNc3cccc4ccccc43)cnc2n1 ZINC000003815019 181046973 /nfs/dbraw/zinc/04/69/73/181046973.db2.gz BBVNYSAAUUALLQ-UHFFFAOYSA-N 0 0 316.368 2.955 10 0 DFAERN COc1ccc(NC[C@H](O)COc2ccc(OC)cc2)cc1 ZINC000004331438 181098648 /nfs/dbraw/zinc/09/86/48/181098648.db2.gz NJVDBXADJFYVEG-AWEZNQCLSA-N 0 0 303.358 2.556 10 0 DFAERN O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1ccc(-c2csnn2)cc1 ZINC000004389496 181105712 /nfs/dbraw/zinc/10/57/12/181105712.db2.gz MBZOSRVLGGPQGI-JLUCKKNBSA-N 0 0 323.377 2.517 10 0 DFAERN CC(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(C)cc1 ZINC000004519566 181118631 /nfs/dbraw/zinc/11/86/31/181118631.db2.gz NQMMQPRUMWEGRA-HNNXBMFYSA-N 0 0 323.439 2.708 10 0 DFAERN CS(=O)(=O)c1nccc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000112957236 398737873 /nfs/dbraw/zinc/73/78/73/398737873.db2.gz XFNGSFGXNXDKOL-UHFFFAOYSA-N 0 0 302.277 2.566 10 0 DFAERN O=C1CCOc2c(Cl)cc(I)cc21 ZINC000113086381 398738482 /nfs/dbraw/zinc/73/84/82/398738482.db2.gz UZTOYDNOFLWNCX-UHFFFAOYSA-N 0 0 308.502 2.910 10 0 DFAERN O=c1[nH]c2ccc(Cl)cc2c(=O)n1[C@H]1CCc2ccccc21 ZINC000073658283 191338377 /nfs/dbraw/zinc/33/83/77/191338377.db2.gz SZZLIXAMQZXIIT-HNNXBMFYSA-N 0 0 312.756 2.879 10 0 DFAERN CSc1nc2[nH]c(=O)n(-c3ccc(C)cc3)c(=O)c2s1 ZINC000073666929 191339006 /nfs/dbraw/zinc/33/90/06/191339006.db2.gz BSMPEKPCIZZUKK-UHFFFAOYSA-N 0 0 305.384 2.578 10 0 DFAERN O=c1[nH]nc2cc(-c3ccncc3)nc(-c3cccc(Cl)c3)n21 ZINC000073685977 191342091 /nfs/dbraw/zinc/34/20/91/191342091.db2.gz ZQPLKVIQBLLGQW-UHFFFAOYSA-N 0 0 323.743 2.800 10 0 DFAERN COC(=O)c1ccc2c(c1)C[C@@H](NC(=O)OC(C)(C)C)CC2 ZINC000113645083 398740926 /nfs/dbraw/zinc/74/09/26/398740926.db2.gz ACSBURYSMAEOAZ-AWEZNQCLSA-N 0 0 305.374 2.855 10 0 DFAERN CC(C)c1cc(C(=O)N2Cc3ccc(N)cc3C2)c(O)cc1O ZINC000113699656 398740943 /nfs/dbraw/zinc/74/09/43/398740943.db2.gz JGKVBQVQYZFVMN-UHFFFAOYSA-N 0 0 312.369 2.959 10 0 DFAERN OCO[C@H](C#CI)c1ccc(Cl)cc1 ZINC000113892448 398741362 /nfs/dbraw/zinc/74/13/62/398741362.db2.gz MSJZEKPMIINGBQ-SNVBAGLBSA-N 0 0 322.529 2.743 10 0 DFAERN CCNC(=O)[C@@H](C)c1ccc(C#Cc2cnc(Cl)nc2)cc1 ZINC000113867296 398741386 /nfs/dbraw/zinc/74/13/86/398741386.db2.gz LGUMFUWMCQUDBG-LBPRGKRZSA-N 0 0 313.788 2.769 10 0 DFAERN CC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(O)cc3)n2n1 ZINC000115130824 398749449 /nfs/dbraw/zinc/74/94/49/398749449.db2.gz NUMHLGGSJONXOR-CQSZACIVSA-N 0 0 312.373 2.531 10 0 DFAERN COc1ccccc1-c1cnc2ccc(NC3CCOCC3)nn21 ZINC000115128146 398749549 /nfs/dbraw/zinc/74/95/49/398749549.db2.gz FCPWNKFKADKUNF-UHFFFAOYSA-N 0 0 324.384 2.996 10 0 DFAERN COC(=O)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl ZINC000115162379 398750444 /nfs/dbraw/zinc/75/04/44/398750444.db2.gz HLYXFFRYNIEWHO-UHFFFAOYSA-N 0 0 314.128 2.755 10 0 DFAERN O=c1oc(=O)n(CCOc2ccccc2Cl)c2ccccc12 ZINC000005234850 181219591 /nfs/dbraw/zinc/21/95/91/181219591.db2.gz FMZHWASTMUPDIR-UHFFFAOYSA-N 0 0 317.728 2.687 10 0 DFAERN O=C(CNc1ccc(N2CCOCC2)cc1)Nc1ccccc1 ZINC000005215199 181217813 /nfs/dbraw/zinc/21/78/13/181217813.db2.gz QEEXFJYSIVVMBM-UHFFFAOYSA-N 0 0 311.385 2.574 10 0 DFAERN Cc1cc2c(ncn(CC(=O)O[C@@H]3CCC[C@@H](C)C3)c2=O)s1 ZINC000005608087 181263320 /nfs/dbraw/zinc/26/33/20/181263320.db2.gz VVVZEGNIPUTVFJ-ZYHUDNBSSA-N 0 0 320.414 2.888 10 0 DFAERN Cc1cc2c(ncn(CC(=O)O[C@H]3CCC[C@H](C)C3)c2=O)s1 ZINC000005608084 181263367 /nfs/dbraw/zinc/26/33/67/181263367.db2.gz VVVZEGNIPUTVFJ-JQWIXIFHSA-N 0 0 320.414 2.888 10 0 DFAERN CC(C)(C)OC(=O)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)c1 ZINC000117393227 398764524 /nfs/dbraw/zinc/76/45/24/398764524.db2.gz SAAMYVQPROZDSQ-UHFFFAOYSA-N 0 0 303.318 2.800 10 0 DFAERN CCOC(=O)c1cc2ccc(C(=O)OCC)cc2n1CC#N ZINC000117700547 398767372 /nfs/dbraw/zinc/76/73/72/398767372.db2.gz BWRBGCKEBDQCMK-UHFFFAOYSA-N 0 0 300.314 2.518 10 0 DFAERN Cc1c(CO)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1 ZINC000117798585 398767992 /nfs/dbraw/zinc/76/79/92/398767992.db2.gz BWBQLOMZFYXWFA-UHFFFAOYSA-N 0 0 315.394 2.987 10 0 DFAERN Cc1cc(O)c(-c2cc(C(=O)NCc3ccncc3)[nH]n2)cc1C ZINC000005790314 181284261 /nfs/dbraw/zinc/28/42/61/181284261.db2.gz WJFSNNQIHZXBJH-UHFFFAOYSA-N 0 0 322.368 2.724 10 0 DFAERN Cc1cc(C)c(O)c(-c2cc(C(=O)NCc3ccncc3)[nH]n2)c1 ZINC000005790310 181284430 /nfs/dbraw/zinc/28/44/30/181284430.db2.gz UAWLVQLGCZGDRB-UHFFFAOYSA-N 0 0 322.368 2.724 10 0 DFAERN N[C@@H](Cc1ccc(I)cc1)C(F)(F)F ZINC000128566989 398829872 /nfs/dbraw/zinc/82/98/72/398829872.db2.gz NOFFCRPALFCCRY-QMMMGPOBSA-N 0 0 315.076 2.723 10 0 DFAERN CC[C@@H](OC)c1ncc(I)c(Cl)n1 ZINC000131566375 398852061 /nfs/dbraw/zinc/85/20/61/398852061.db2.gz UGBJHYIKUIFCBW-ZCFIWIBFSA-N 0 0 312.538 2.832 10 0 DFAERN Nc1cccc(C(=O)NCc2ccccc2)c1Br ZINC000134004050 398863127 /nfs/dbraw/zinc/86/31/27/398863127.db2.gz BVMFKKZJVFWFPI-UHFFFAOYSA-N 0 0 305.175 2.961 10 0 DFAERN COc1ccc(OC)c(C(=O)N2CCCc3c(N)cccc32)c1 ZINC000237373596 202246829 /nfs/dbraw/zinc/24/68/29/202246829.db2.gz OFXQZHCAAFVJBP-UHFFFAOYSA-N 0 0 312.369 2.879 10 0 DFAERN CC(C)C(=O)N(C)c1ccccc1I ZINC000136025814 398873279 /nfs/dbraw/zinc/87/32/79/398873279.db2.gz MAIXZXRBQWIFID-UHFFFAOYSA-N 0 0 303.143 2.910 10 0 DFAERN COC(=O)C[C@@H](OC(C)=O)c1cccc(Br)c1 ZINC000139117102 398881673 /nfs/dbraw/zinc/88/16/73/398881673.db2.gz SLTVZNYTJGCRTI-LLVKDONJSA-N 0 0 301.136 2.616 10 0 DFAERN CCCCCOC(=O)[C@@H](Br)CBr ZINC000138567801 398879118 /nfs/dbraw/zinc/87/91/18/398879118.db2.gz AUNZBTHVNYHFQL-ZETCQYMHSA-N 0 0 302.006 2.878 10 0 DFAERN COC(=O)c1[nH]c2ccc(F)cc2c1I ZINC000139318762 398882677 /nfs/dbraw/zinc/88/26/77/398882677.db2.gz ATQLSIIXLDWXRF-UHFFFAOYSA-N 0 0 319.073 2.698 10 0 DFAERN CCCC[C@H](C(=O)OCC)S(=O)(=O)c1ccc(OC)cc1 ZINC000140107812 398887441 /nfs/dbraw/zinc/88/74/41/398887441.db2.gz UGHBKEGUPUWREF-CQSZACIVSA-N 0 0 314.403 2.591 10 0 DFAERN CC(=O)Nc1sc2c(c1C(N)=O)CCc1cc(F)ccc1-2 ZINC000142116678 398897376 /nfs/dbraw/zinc/89/73/76/398897376.db2.gz LMSXFWATKYYFTA-UHFFFAOYSA-N 0 0 304.346 2.710 10 0 DFAERN CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)c(F)c2)CC1 ZINC000144706963 398906780 /nfs/dbraw/zinc/90/67/80/398906780.db2.gz UCMDFEOCRJPDDM-UHFFFAOYSA-N 0 0 308.353 2.695 10 0 DFAERN Cc1c(Br)cccc1OC1CCS(=O)(=O)CC1 ZINC000145341602 398907821 /nfs/dbraw/zinc/90/78/21/398907821.db2.gz WRZKNORBJQIKHB-UHFFFAOYSA-N 0 0 319.220 2.714 10 0 DFAERN CCOC(=O)Cc1cc([N+](=O)[O-])c(F)cc1Br ZINC000145340869 398907850 /nfs/dbraw/zinc/90/78/50/398907850.db2.gz DSQMUXFNGAHWPG-UHFFFAOYSA-N 0 0 306.087 2.602 10 0 DFAERN [O-][n+]1ccc2cc(CO)c3ccc(Br)cc3c2c1 ZINC000146783054 398910712 /nfs/dbraw/zinc/91/07/12/398910712.db2.gz JHPYEJUSJBLFJK-UHFFFAOYSA-N 0 0 304.143 2.881 10 0 DFAERN COc1ccc2c(c1)[C@]13CCN(C#N)[C@H](C2)[C@@H]1[C@@H](C)[C@H](C)C(=O)C3 ZINC000148266991 398915107 /nfs/dbraw/zinc/91/51/07/398915107.db2.gz PVFSROIEOVWDTP-URMOITLNSA-N 0 0 324.424 2.906 10 0 DFAERN COc1ccc(C(=O)c2ccc3c(c2)OCCO3)cc1OC ZINC000149395473 398917650 /nfs/dbraw/zinc/91/76/50/398917650.db2.gz XWAXLXPWCWQRIG-UHFFFAOYSA-N 0 0 300.310 2.706 10 0 DFAERN COc1ccc([C@@H](O)c2ccc3c(c2)OCCO3)cc1OC ZINC000148973776 398916640 /nfs/dbraw/zinc/91/66/40/398916640.db2.gz NZPSARSHZJRBBA-QGZVFWFLSA-N 0 0 302.326 2.557 10 0 DFAERN O=C(CC1(O)CCCC1)N[C@H]1CCC[C@H]1OCc1ccccc1 ZINC000157418156 398953835 /nfs/dbraw/zinc/95/38/35/398953835.db2.gz ARPPVILVBZEEBH-DLBZAZTESA-N 0 0 317.429 2.936 10 0 DFAERN C[C@@H]1CCc2nc(NC(=O)NC[C@H]3CCCOC3)sc2C1 ZINC000056565452 398980270 /nfs/dbraw/zinc/98/02/70/398980270.db2.gz CXRAZAZWWZGASW-GHMZBOCLSA-N 0 0 309.435 2.816 10 0 DFAERN O=C(Nc1ccc2cc[nH]c2c1)N1CCC(Cn2ccnn2)CC1 ZINC000194309675 201200353 /nfs/dbraw/zinc/20/03/53/201200353.db2.gz UGROEQFNRNJLFI-UHFFFAOYSA-N 0 0 324.388 2.704 10 0 DFAERN O=C(Nc1ccc2cc[nH]c2c1)[C@H]1COCCN1CC1CCC1 ZINC000194858194 201302134 /nfs/dbraw/zinc/30/21/34/201302134.db2.gz NBKCOWJPRLQSJH-QGZVFWFLSA-N 0 0 313.401 2.607 10 0 DFAERN Nc1cc(=O)[nH]c(SCc2ccccc2C(F)(F)F)n1 ZINC000006506840 181347325 /nfs/dbraw/zinc/34/73/25/181347325.db2.gz ONCAAGOLTINRHE-UHFFFAOYSA-N 0 0 301.293 2.663 10 0 DFAERN CCCCc1ccc(NC(=O)C[C@H]([NH2+]CCC)C(=O)[O-])cc1 ZINC000006592972 181358629 /nfs/dbraw/zinc/35/86/29/181358629.db2.gz ZMHFKJPFRIAHCX-HNNXBMFYSA-N 0 0 306.406 2.811 10 0 DFAERN CCOC(=O)Cc1nc(OCC(=O)c2ccc(F)cc2)cs1 ZINC000006769661 181386229 /nfs/dbraw/zinc/38/62/29/181386229.db2.gz XBXSEXKRXPMVJZ-UHFFFAOYSA-N 0 0 323.345 2.650 10 0 DFAERN CCCCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1cccs1 ZINC000006817650 181394377 /nfs/dbraw/zinc/39/43/77/181394377.db2.gz PYDIGVKVHNDDGD-ZDUSSCGKSA-N 0 0 318.402 2.972 10 0 DFAERN COc1cccc(CNC(=O)c2nnc(-c3ccccc3)o2)c1 ZINC000006821641 181394854 /nfs/dbraw/zinc/39/48/54/181394854.db2.gz KUPKMIKATHLYPR-UHFFFAOYSA-N 0 0 309.325 2.675 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(c2ccc(CO)c(N)c2)CC1 ZINC000091353234 193046613 /nfs/dbraw/zinc/04/66/13/193046613.db2.gz AWLAKWZTPHFOQI-UHFFFAOYSA-N 0 0 306.406 2.876 10 0 DFAERN CCCCS(=O)(=O)Nc1ccc(Br)c(C)n1 ZINC000091508016 193067201 /nfs/dbraw/zinc/06/72/01/193067201.db2.gz OEGJIEOHWYERFE-UHFFFAOYSA-N 0 0 307.213 2.694 10 0 DFAERN CN(CC1CC(O)C1)C(=O)CSCc1ccc(Cl)cc1 ZINC000091499005 193065240 /nfs/dbraw/zinc/06/52/40/193065240.db2.gz ALZNBODOUNQMMU-UHFFFAOYSA-N 0 0 313.850 2.803 10 0 DFAERN COc1ccc(Cl)cc1NC(=O)NC[C@]1(O)C=CCCC1 ZINC000618257387 399054216 /nfs/dbraw/zinc/05/42/16/399054216.db2.gz WPEGXCDTJXKGMU-HNNXBMFYSA-N 0 0 310.781 2.941 10 0 DFAERN C[C@@H](C1CC1)n1[nH]ccc1=NC(=O)CN1c2ccccc2C[C@@H]1C ZINC000606444133 399072500 /nfs/dbraw/zinc/07/25/00/399072500.db2.gz SHYCBPRQOBAZDO-KBPBESRZSA-N 0 0 324.428 2.666 10 0 DFAERN COc1ccc(NC(=O)[C@H]2Cc3ccccc3S2)cc1N ZINC000092231748 193177518 /nfs/dbraw/zinc/17/75/18/193177518.db2.gz FCYUOXQWUUTVLF-OAHLLOKOSA-N 0 0 300.383 2.933 10 0 DFAERN CCO[C@]1(c2ccc(OC)cc2)Oc2ccccc2C[C@H]1O ZINC000255991279 202916817 /nfs/dbraw/zinc/91/68/17/202916817.db2.gz NYRCEFAGAVYXRP-QZTJIDSGSA-N 0 0 300.354 2.881 10 0 DFAERN CN[C@H](C(=O)N[C@H](C)c1ccc2ccccc2c1)c1cnn(C)c1 ZINC000262055153 203186081 /nfs/dbraw/zinc/18/60/81/203186081.db2.gz HWEXQPDGKWGOFY-ACJLOTCBSA-N 0 0 322.412 2.711 10 0 DFAERN Nc1ccc(C(=O)NCc2ccnc(OC3CCCC3)c2)cc1 ZINC000262184422 203222538 /nfs/dbraw/zinc/22/25/38/203222538.db2.gz SNCONFXCOOFQSS-UHFFFAOYSA-N 0 0 311.385 2.915 10 0 DFAERN Nc1cc(Br)ccc1C(=O)Nc1ccc(F)cn1 ZINC000094046601 193341263 /nfs/dbraw/zinc/34/12/63/193341263.db2.gz XRVFNLBXVQDMRL-UHFFFAOYSA-N 0 0 310.126 2.818 10 0 DFAERN CN(c1nccc(Cl)n1)[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000095074199 193416164 /nfs/dbraw/zinc/41/61/64/193416164.db2.gz UBRHTBRJNBTVJN-JTQLQIEISA-N 0 0 312.801 2.576 10 0 DFAERN CN(c1nccc(Cl)n1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000095074118 193416211 /nfs/dbraw/zinc/41/62/11/193416211.db2.gz UBRHTBRJNBTVJN-SNVBAGLBSA-N 0 0 312.801 2.576 10 0 DFAERN C[C@@H](O[C@H]1CCCN(C(=O)OC(C)(C)C)C1)c1cnccn1 ZINC000095089306 193421156 /nfs/dbraw/zinc/42/11/56/193421156.db2.gz APBQHJDXRUTPFQ-OLZOCXBDSA-N 0 0 307.394 2.954 10 0 DFAERN Cc1ccnc([S@](=O)C[C@H]2CCCN2C(=O)OC(C)(C)C)c1 ZINC000095090360 193422141 /nfs/dbraw/zinc/42/21/41/193422141.db2.gz VRIXIHULEPRLQT-DMZKTXOQSA-N 0 0 324.446 2.897 10 0 DFAERN COC(=O)c1cnc(OC(C)C)nc1-c1ccccc1OC ZINC000008700185 181573969 /nfs/dbraw/zinc/57/39/69/181573969.db2.gz HWLVWARFQARSBT-UHFFFAOYSA-N 0 0 302.330 2.726 10 0 DFAERN COc1ccc2nc(N(C[C@H]3CCCO3)C(C)=O)sc2c1 ZINC000011061758 181684774 /nfs/dbraw/zinc/68/47/74/181684774.db2.gz ZWRYHTMLVONVLR-GFCCVEGCSA-N 0 0 306.387 2.837 10 0 DFAERN CCCCn1nc(C(=O)Nc2ccccc2Cl)ccc1=O ZINC000011781584 181705497 /nfs/dbraw/zinc/70/54/97/181705497.db2.gz DBEGJNCKHRMPFZ-UHFFFAOYSA-N 0 0 305.765 2.949 10 0 DFAERN COCCCNC(=S)Nc1ccccc1Br ZINC000013787210 181896718 /nfs/dbraw/zinc/89/67/18/181896718.db2.gz FZWFIJMNKLXMNP-UHFFFAOYSA-N 0 0 303.225 2.772 10 0 DFAERN CC(=O)Nc1ccc(NC(=O)c2cn3c(cccc3C)n2)cc1 ZINC000016019582 182029022 /nfs/dbraw/zinc/02/90/22/182029022.db2.gz RAQXTAVKXBEAHJ-UHFFFAOYSA-N 0 0 308.341 2.853 10 0 DFAERN CN1c2ccccc2[C@](O)(CC(=O)c2cc3ccccc3o2)C1=O ZINC000016189241 182036424 /nfs/dbraw/zinc/03/64/24/182036424.db2.gz YJQQZTVYCXYWGA-LJQANCHMSA-N 0 0 321.332 2.870 10 0 DFAERN CC[C@@H](C)Oc1ncnc2[nH]cc(I)c21 ZINC000208144036 399202106 /nfs/dbraw/zinc/20/21/06/399202106.db2.gz FVGGXFSIRHZVPP-ZCFIWIBFSA-N 0 0 317.130 2.740 10 0 DFAERN CC[C@H](C(=O)Nc1ccccc1)N1C(=O)C(=O)c2cccc(C)c21 ZINC000016891798 182062225 /nfs/dbraw/zinc/06/22/25/182062225.db2.gz YZPZRVCESHTYDZ-OAHLLOKOSA-N 0 0 322.364 2.942 10 0 DFAERN COC(=O)Cc1ccc2c(c1)CCc1ccccc1[S@@]2=O ZINC000081192113 399215963 /nfs/dbraw/zinc/21/59/63/399215963.db2.gz NZIALXYDGBSFQV-OAQYLSRUSA-N 0 0 300.379 2.667 10 0 DFAERN Cc1nc2ccc(NC(=O)Cn3nnc4ccccc43)cc2s1 ZINC000019650092 182134540 /nfs/dbraw/zinc/13/45/40/182134540.db2.gz BKDUSJQRGYTUBZ-UHFFFAOYSA-N 0 0 323.381 2.988 10 0 DFAERN CCOC(=O)c1ccc(Cn2cnc3sc(C)cc3c2=O)o1 ZINC000019649917 182134647 /nfs/dbraw/zinc/13/46/47/182134647.db2.gz SYFIGIOOLOMFLB-UHFFFAOYSA-N 0 0 318.354 2.584 10 0 DFAERN Cc1ccc(S(=O)(=O)Nc2ccc(CCO)cc2)cc1C ZINC000019781516 182147807 /nfs/dbraw/zinc/14/78/07/182147807.db2.gz NWVZQTLYYDLJNH-UHFFFAOYSA-N 0 0 305.399 2.639 10 0 DFAERN CN(C1CCCCC1)S(=O)(=O)c1ccc(N)cc1Cl ZINC000019997644 182175999 /nfs/dbraw/zinc/17/59/99/182175999.db2.gz JYUFHSNDRRRRDK-UHFFFAOYSA-N 0 0 302.827 2.875 10 0 DFAERN O=C1C(=O)N(Cc2ccncc2)c2cccc(Br)c21 ZINC000019966723 182170963 /nfs/dbraw/zinc/17/09/63/182170963.db2.gz CHNRDIRDWCFSCS-UHFFFAOYSA-N 0 0 317.142 2.574 10 0 DFAERN CC(C)OCCO[C@H](C)C(=O)Nc1cc(Cl)ccc1N ZINC000019978789 182172932 /nfs/dbraw/zinc/17/29/32/182172932.db2.gz MBMLVLBSQIKSMX-SNVBAGLBSA-N 0 0 300.786 2.691 10 0 DFAERN CC1CCC(NS(=O)(=O)c2cc(N)ccc2Cl)CC1 ZINC000019988014 182174432 /nfs/dbraw/zinc/17/44/32/182174432.db2.gz FGIRJGPIGHXZOZ-UHFFFAOYSA-N 0 0 302.827 2.779 10 0 DFAERN Cc1sc2nc(C)n([C@@H](C)C(=O)OC(C)C)c(=O)c2c1C ZINC000019990962 182174608 /nfs/dbraw/zinc/17/46/08/182174608.db2.gz HKYZXQGAZXBMCY-VIFPVBQESA-N 0 0 308.403 2.896 10 0 DFAERN Nc1ccc(NC(=O)COCC(F)(F)F)cc1C(F)(F)F ZINC000019988789 182174713 /nfs/dbraw/zinc/17/47/13/182174713.db2.gz CKDATJUSRBHEKZ-UHFFFAOYSA-N 0 0 316.201 2.805 10 0 DFAERN O=C(NC1CCCCC1)[C@@H]1CCCN1C(=O)c1cccc(F)c1 ZINC000020301822 182204378 /nfs/dbraw/zinc/20/43/78/182204378.db2.gz PJJMXUXLXJCQGL-INIZCTEOSA-N 0 0 318.392 2.879 10 0 DFAERN CC[C@@H](CO)Nc1ccc(NC(=O)c2ccc(OC)cc2)cn1 ZINC000020382435 182213294 /nfs/dbraw/zinc/21/32/94/182213294.db2.gz GROVDVHTWIDNOX-ZDUSSCGKSA-N 0 0 315.373 2.525 10 0 DFAERN NCc1nn2c(nnc2-c2ccc(Cl)cc2Cl)s1 ZINC000020391719 182213322 /nfs/dbraw/zinc/21/33/22/182213322.db2.gz HIAPMQHAAWOYEZ-UHFFFAOYSA-N 0 0 300.174 2.618 10 0 DFAERN CC[N@@H+]1CCc2c(sc(NC(=O)C(C)(C)C)c2C(=O)[O-])C1 ZINC000020335506 182209047 /nfs/dbraw/zinc/20/90/47/182209047.db2.gz BLOVYIYYAXAWLE-UHFFFAOYSA-N 0 0 310.419 2.809 10 0 DFAERN COc1cccc(OCC(=O)Nc2ccc(N)cc2Cl)c1 ZINC000020344395 182209699 /nfs/dbraw/zinc/20/96/99/182209699.db2.gz SXNAKFHMHOXFJE-UHFFFAOYSA-N 0 0 306.749 2.948 10 0 DFAERN COCCNC(=O)[C@H](C)Nc1ccccc1SC(F)F ZINC000020360603 182211140 /nfs/dbraw/zinc/21/11/40/182211140.db2.gz WQBSAYDZQCHOTL-VIFPVBQESA-N 0 0 304.362 2.564 10 0 DFAERN COc1ccc(NC(=O)COc2ccc(N)cc2Cl)cc1 ZINC000020561334 182232192 /nfs/dbraw/zinc/23/21/92/182232192.db2.gz FRTFLRSUPVNFCP-UHFFFAOYSA-N 0 0 306.749 2.948 10 0 DFAERN COc1cc(N)ccc1NC(=O)COc1cccc(Cl)c1 ZINC000020545213 182229516 /nfs/dbraw/zinc/22/95/16/182229516.db2.gz KDHDBCJHWPUCEI-UHFFFAOYSA-N 0 0 306.749 2.948 10 0 DFAERN CN(Cc1cc2ccccc2nc1Cl)[C@H]1CCS(=O)(=O)C1 ZINC000020680108 182242924 /nfs/dbraw/zinc/24/29/24/182242924.db2.gz NHIQNMHVCOQMTL-ZDUSSCGKSA-N 0 0 324.833 2.507 10 0 DFAERN O=C(NCc1ccccc1Cl)[C@@H]1CNc2ccccc2O1 ZINC000021010561 182259921 /nfs/dbraw/zinc/25/99/21/182259921.db2.gz CZMMREOOMZQRPN-HNNXBMFYSA-N 0 0 302.761 2.829 10 0 DFAERN COc1cc(OC)cc(C(=O)Nc2cccc(OC(C)=O)c2)c1 ZINC000021025131 182261714 /nfs/dbraw/zinc/26/17/14/182261714.db2.gz JGFRPURBQRLIPZ-UHFFFAOYSA-N 0 0 315.325 2.881 10 0 DFAERN CC[C@@H](C(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccccc1 ZINC000021127320 182266381 /nfs/dbraw/zinc/26/63/81/182266381.db2.gz UHYLCKSSFBANLW-CYBMUJFWSA-N 0 0 308.337 2.703 10 0 DFAERN Nc1cc(F)ccc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000021517397 182277350 /nfs/dbraw/zinc/27/73/50/182277350.db2.gz FVNRKGJQQXWQOM-UHFFFAOYSA-N 0 0 300.742 2.862 10 0 DFAERN O=C1C=C(Nc2cccc(Cl)c2)C(=O)N1Cc1ccco1 ZINC000021945632 182299797 /nfs/dbraw/zinc/29/97/97/182299797.db2.gz OJDCQORWXFLYDG-UHFFFAOYSA-N 0 0 302.717 2.798 10 0 DFAERN CC[C@@H](C)NC(=O)c1cc(OC)cc(Br)c1OC ZINC000022618868 182328606 /nfs/dbraw/zinc/32/86/06/182328606.db2.gz LJDDSFFMDSUHBV-MRVPVSSYSA-N 0 0 316.195 2.995 10 0 DFAERN CCCc1nc2cccnc2n1[C@H]1CCN(C(=O)C2CCC2)C1 ZINC000065271069 399240482 /nfs/dbraw/zinc/24/04/82/399240482.db2.gz HHPFRCYLQTVOBU-AWEZNQCLSA-N 0 0 312.417 2.957 10 0 DFAERN CCN(CC)C(=O)c1nc(CNC(=O)C2CCCCC2)oc1C ZINC000065293851 399241274 /nfs/dbraw/zinc/24/12/74/399241274.db2.gz LMQYQHQYRSNJJU-UHFFFAOYSA-N 0 0 321.421 2.662 10 0 DFAERN COc1cc(NC(=O)c2ccc(OC(C)=O)cc2)cc(OC)c1 ZINC000023131680 182350242 /nfs/dbraw/zinc/35/02/42/182350242.db2.gz XGQHLOJEEOGSSC-UHFFFAOYSA-N 0 0 315.325 2.881 10 0 DFAERN COc1cc(Br)c(OC)c(C(=O)NCC(C)C)c1 ZINC000025156360 182403978 /nfs/dbraw/zinc/40/39/78/182403978.db2.gz JYAWBEUMJGFSMY-UHFFFAOYSA-N 0 0 316.195 2.852 10 0 DFAERN O[C@H](CC[C@@H](O)CNc1ccccc1)CNc1ccccc1 ZINC000065740603 399250867 /nfs/dbraw/zinc/25/08/67/399250867.db2.gz OGUCWXCWGMNSFU-QZTJIDSGSA-N 0 0 300.402 2.713 10 0 DFAERN Cc1c(Br)c(C(=O)Nc2ccc(F)cc2)nn1C ZINC000028225244 182512643 /nfs/dbraw/zinc/51/26/43/182512643.db2.gz ZDEMZDARLNMUOB-UHFFFAOYSA-N 0 0 312.142 2.882 10 0 DFAERN C[C@@H](C(=O)NCc1ccccc1)n1cc(Br)cn1 ZINC000028224592 182512804 /nfs/dbraw/zinc/51/28/04/182512804.db2.gz DKORCKNYQWEECM-JTQLQIEISA-N 0 0 308.179 2.523 10 0 DFAERN NC(=O)Cc1ccc(NC(=O)c2nc(Cl)ccc2Cl)cc1 ZINC000032046425 182632534 /nfs/dbraw/zinc/63/25/34/182632534.db2.gz DFPCCDWOTAEXAM-UHFFFAOYSA-N 0 0 324.167 2.669 10 0 DFAERN O=C(C[C@H]1COc2ccccc2NC1=O)N1CCc2ccccc21 ZINC000035527606 182779391 /nfs/dbraw/zinc/77/93/91/182779391.db2.gz WATSMEZMEBTLSM-AWEZNQCLSA-N 0 0 322.364 2.613 10 0 DFAERN CC(=O)Nc1c(N)cc(Br)cc1Br ZINC000037117082 182867928 /nfs/dbraw/zinc/86/79/28/182867928.db2.gz XKRYLHVTFUQZLR-UHFFFAOYSA-N 0 0 307.973 2.752 10 0 DFAERN CCCCCN(C)S(=O)(=O)c1cc(N)cc(Cl)c1F ZINC000037164831 182870596 /nfs/dbraw/zinc/87/05/96/182870596.db2.gz DABDOKWHMWYGFA-UHFFFAOYSA-N 0 0 308.806 2.872 10 0 DFAERN Cc1c(Cl)cccc1N1CC[C@@H](C(=O)NCC(C)C)C1=O ZINC000037573076 182909742 /nfs/dbraw/zinc/90/97/42/182909742.db2.gz QUTVSUKAPTYRBE-LBPRGKRZSA-N 0 0 308.809 2.774 10 0 DFAERN CNC(=O)Nc1ccc(NC(=O)c2cc(Cl)ccn2)cc1 ZINC000037980447 182950904 /nfs/dbraw/zinc/95/09/04/182950904.db2.gz MCILNALJXVMVBT-UHFFFAOYSA-N 0 0 304.737 2.739 10 0 DFAERN O=C(c1cc(Cl)nc2ccccc21)N1CCCC[C@H]1CO ZINC000037983998 182953480 /nfs/dbraw/zinc/95/34/80/182953480.db2.gz WOKIHIMGISNSLU-NSHDSACASA-N 0 0 304.777 2.875 10 0 DFAERN Cc1noc(CNCc2ccc(F)cc2Br)n1 ZINC000038034758 182974688 /nfs/dbraw/zinc/97/46/88/182974688.db2.gz QJSMFOUZODNQGD-UHFFFAOYSA-N 0 0 300.131 2.569 10 0 DFAERN CNS(=O)(=O)c1ccccc1Nc1cc(N)ccc1Cl ZINC000038033881 182974765 /nfs/dbraw/zinc/97/47/65/182974765.db2.gz SCKXFRKJRPQZMV-UHFFFAOYSA-N 0 0 311.794 2.574 10 0 DFAERN COC(=O)C[C@@H]1CCCCN1C(=O)CSc1cccs1 ZINC000038025625 182970431 /nfs/dbraw/zinc/97/04/31/182970431.db2.gz GPVVIHXJBGXRKJ-NSHDSACASA-N 0 0 313.444 2.784 10 0 DFAERN CCN(CC)C(=O)c1cc(-n2cc(Br)cn2)ccn1 ZINC000038074940 182985622 /nfs/dbraw/zinc/98/56/22/182985622.db2.gz SAQMIRXKIMTXET-UHFFFAOYSA-N 0 0 323.194 2.512 10 0 DFAERN [NH3+][C@]1(c2ccnc3cc(Cl)ccc32)C=CC=C[C@@H]1C(=O)[O-] ZINC000038604941 183004476 /nfs/dbraw/zinc/00/44/76/183004476.db2.gz GDQUJVPBZRKRMC-CJNGLKHVSA-N 0 0 300.745 2.869 10 0 DFAERN CN(C)CC(=O)n1c(COc2ccccc2)nc2ccccc21 ZINC000039753691 183021541 /nfs/dbraw/zinc/02/15/41/183021541.db2.gz FRFXSXGCSZXQRC-UHFFFAOYSA-N 0 0 309.369 2.817 10 0 DFAERN O=C(c1cnc2c(cccc2C(F)(F)F)c1O)N1CCCC1 ZINC000040176979 183044041 /nfs/dbraw/zinc/04/40/41/183044041.db2.gz ALRVASOSPZHAGB-UHFFFAOYSA-N 0 0 310.275 2.783 10 0 DFAERN COCCn1c(CNC(=O)c2cccs2)nc2ccccc21 ZINC000040197078 183044700 /nfs/dbraw/zinc/04/47/00/183044700.db2.gz SYJBYEVGHRHWDZ-UHFFFAOYSA-N 0 0 315.398 2.674 10 0 DFAERN CCn1c(CCCCCNC(=O)COC)nc2ccccc21 ZINC000040211388 183045500 /nfs/dbraw/zinc/04/55/00/183045500.db2.gz XRWRLFCMAAIDEL-UHFFFAOYSA-N 0 0 303.406 2.532 10 0 DFAERN Cc1cc(NCCO)c2[nH]nc(-c3ccc(Cl)cc3)c2n1 ZINC000040650930 183113991 /nfs/dbraw/zinc/11/39/91/183113991.db2.gz RNSBIVWYQQDYTH-UHFFFAOYSA-N 0 0 302.765 2.991 10 0 DFAERN Cc1cc(Oc2ncnc(-n3ccnc3)c2N)ccc1Cl ZINC000040798213 183134959 /nfs/dbraw/zinc/13/49/59/183134959.db2.gz WKRHUZNWFGGYJJ-UHFFFAOYSA-N 0 0 301.737 2.999 10 0 DFAERN CCOC(=O)c1cccc(Nc2ncnc(OC(C)C)c2N)c1 ZINC000040795886 183135468 /nfs/dbraw/zinc/13/54/68/183135468.db2.gz MJVRQSDJWQKQBG-UHFFFAOYSA-N 0 0 316.361 2.766 10 0 DFAERN Cc1ccc2nc(Nc3ncnc(N(C)C)c3N)sc2c1 ZINC000040723529 183124265 /nfs/dbraw/zinc/12/42/65/183124265.db2.gz BCVRFDBBYTYCCX-UHFFFAOYSA-N 0 0 300.391 2.787 10 0 DFAERN COc1cc(OC)c(Nc2ncnc(N(C)C)c2N)cc1Cl ZINC000040723598 183125125 /nfs/dbraw/zinc/12/51/25/183125125.db2.gz BECNTIRWBVDVOQ-UHFFFAOYSA-N 0 0 323.784 2.539 10 0 DFAERN CCCOC(=O)CSc1nnc2c(n1)[nH]c1ccc(C)cc12 ZINC000040963148 183151503 /nfs/dbraw/zinc/15/15/03/183151503.db2.gz VXVABLWGSGPXMX-UHFFFAOYSA-N 0 0 316.386 2.860 10 0 DFAERN CC(=O)c1sc(NC(=O)COc2cccc(C)c2)nc1C ZINC000040870231 183145330 /nfs/dbraw/zinc/14/53/30/183145330.db2.gz DFJWOLJRYFMNFW-UHFFFAOYSA-N 0 0 304.371 2.980 10 0 DFAERN CC(C)CN(C(C)C)S(=O)(=O)c1cc(Cl)ccc1N ZINC000042270215 183248795 /nfs/dbraw/zinc/24/87/95/183248795.db2.gz WYNFCDRVGXGSSY-UHFFFAOYSA-N 0 0 304.843 2.977 10 0 DFAERN COCCN(CC(=O)c1ccc(Cl)s1)[C@H](C)COC ZINC000042608854 183290446 /nfs/dbraw/zinc/29/04/46/183290446.db2.gz CYXGZZNPASMBTI-SNVBAGLBSA-N 0 0 305.827 2.568 10 0 DFAERN COCCN(c1ncc(Br)cc1N)[C@H](C)C1CC1 ZINC000042614687 183291636 /nfs/dbraw/zinc/29/16/36/183291636.db2.gz VIWJRCCLQFCZHZ-SECBINFHSA-N 0 0 314.227 2.678 10 0 DFAERN O=C(NCc1ccccn1)c1ccc2cc(-c3cc[nH]n3)[nH]c2c1 ZINC000043132821 183340102 /nfs/dbraw/zinc/34/01/02/183340102.db2.gz QUXFPTIQSLHEKP-UHFFFAOYSA-N 0 0 317.352 2.883 10 0 DFAERN COCCSc1ccccc1C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000044790667 183439693 /nfs/dbraw/zinc/43/96/93/183439693.db2.gz LDUQHFVBYMHNEX-STQMWFEESA-N 0 0 309.431 2.675 10 0 DFAERN COc1ccccc1NC(=O)c1cc(Br)cnc1N ZINC000050694156 183800245 /nfs/dbraw/zinc/80/02/45/183800245.db2.gz HONXEISZIQJYMS-UHFFFAOYSA-N 0 0 322.162 2.687 10 0 DFAERN COc1ccc(NC(=O)COc2cccc(Cl)c2)cc1N ZINC000051018563 183811724 /nfs/dbraw/zinc/81/17/24/183811724.db2.gz NGMSENWYPLTBGN-UHFFFAOYSA-N 0 0 306.749 2.948 10 0 DFAERN CCNC(=O)CCNc1cccc(Br)c1COC ZINC000051758769 183836115 /nfs/dbraw/zinc/83/61/15/183836115.db2.gz UVCMNRYHELJBFP-UHFFFAOYSA-N 0 0 315.211 2.534 10 0 DFAERN O=C([O-])[C@H]([NH2+]CCOc1ccc(Cl)cc1Cl)C1CC1 ZINC000054522600 183943472 /nfs/dbraw/zinc/94/34/72/183943472.db2.gz BPHIJLIGBGENHI-GFCCVEGCSA-N 0 0 304.173 2.825 10 0 DFAERN NC(=S)C[C@H](c1ccccc1)n1cc(Br)cn1 ZINC000055025564 183958122 /nfs/dbraw/zinc/95/81/22/183958122.db2.gz FXTFGEAXLZXKDI-LLVKDONJSA-N 0 0 310.220 2.911 10 0 DFAERN CCOc1ccc(CNc2nc(C(F)(F)F)cc(=O)[nH]2)cc1 ZINC000057342757 184034105 /nfs/dbraw/zinc/03/41/05/184034105.db2.gz IKLPLJUPFQPTCN-UHFFFAOYSA-N 0 0 313.279 2.800 10 0 DFAERN O=c1[nH]c(NCc2cccc(C(F)(F)F)c2)nc2c1CCC2 ZINC000057343057 184034234 /nfs/dbraw/zinc/03/42/34/184034234.db2.gz GXXCFXZXSAAVFJ-UHFFFAOYSA-N 0 0 309.291 2.890 10 0 DFAERN Cc1nccc(CNCc2ccc(O)c(Br)c2)n1 ZINC000057997786 184065895 /nfs/dbraw/zinc/06/58/95/184065895.db2.gz WSQUIYYTAKLQND-UHFFFAOYSA-N 0 0 308.179 2.543 10 0 DFAERN Cc1ccc(N2C[C@@H](C(=O)N3C[C@@H](C)C[C@H](C)C3)CC2=O)cc1 ZINC000059239276 184135630 /nfs/dbraw/zinc/13/56/30/184135630.db2.gz XEVJBHWNWAMMQN-JYJNAYRXSA-N 0 0 314.429 2.852 10 0 DFAERN Nc1ccc(NC(=O)c2cc(F)ccc2Br)cn1 ZINC000061680512 184182458 /nfs/dbraw/zinc/18/24/58/184182458.db2.gz ZHURNJBILKOYOT-UHFFFAOYSA-N 0 0 310.126 2.818 10 0 DFAERN CCOc1ccc(OCCC[N@@H+]2CCCC[C@H]2C(=O)[O-])cc1 ZINC000062455337 184237298 /nfs/dbraw/zinc/23/72/98/184237298.db2.gz JDWNRCUHPWYOPB-INIZCTEOSA-N 0 0 307.390 2.793 10 0 DFAERN C[C@H]1CC(=O)N(C(=O)c2ccc(Br)cc2F)C1 ZINC000062817954 184253935 /nfs/dbraw/zinc/25/39/35/184253935.db2.gz ASOIHRZTBIVSQN-ZETCQYMHSA-N 0 0 300.127 2.597 10 0 DFAERN CS(=O)(=O)CCCSc1ccc(C(F)(F)F)cc1N ZINC000063015240 184266997 /nfs/dbraw/zinc/26/69/97/184266997.db2.gz ZPGOHWRPFIKBCQ-UHFFFAOYSA-N 0 0 313.366 2.814 10 0 DFAERN CCC(=O)N1CCC(NC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000064549534 184299626 /nfs/dbraw/zinc/29/96/26/184299626.db2.gz OROATRKGCFRDTL-UHFFFAOYSA-N 0 0 309.797 2.863 10 0 DFAERN CCOCC(=O)N1CCC(c2cnn(-c3ccccc3)c2)CC1 ZINC000065173064 184313637 /nfs/dbraw/zinc/31/36/37/184313637.db2.gz BBPAQPLTODPQNX-UHFFFAOYSA-N 0 0 313.401 2.615 10 0 DFAERN Nc1nnc([C@@H]2CCCN(C(=O)OCc3ccccc3)C2)s1 ZINC000066054649 184385426 /nfs/dbraw/zinc/38/54/26/184385426.db2.gz NSHXIWDOXVXNFL-GFCCVEGCSA-N 0 0 318.402 2.637 10 0 DFAERN CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](Oc2ccc(Cl)cc2)C1 ZINC000616580657 399486506 /nfs/dbraw/zinc/48/65/06/399486506.db2.gz ZBOXPPNJAOLRCV-CHWSQXEVSA-N 0 0 313.781 2.699 10 0 DFAERN CC(=O)Nc1ccccc1[C@H]1CNc2ccccc2N1C(N)=O ZINC000616583976 399487005 /nfs/dbraw/zinc/48/70/05/399487005.db2.gz HJWDEIKDYWIAFD-MRXNPFEDSA-N 0 0 310.357 2.697 10 0 DFAERN CC(=O)Nc1cccc([C@H]2CN(C(N)=O)c3ccccc3N2)c1 ZINC000616585079 399487083 /nfs/dbraw/zinc/48/70/83/399487083.db2.gz PVGVJXULWRQARM-OAHLLOKOSA-N 0 0 310.357 2.697 10 0 DFAERN COC(=O)N1CCc2ccccc2[C@@H]1c1cccc(CCO)c1 ZINC000616586952 399487101 /nfs/dbraw/zinc/48/71/01/399487101.db2.gz IUHSWGWMIZXCPU-SFHVURJKSA-N 0 0 311.381 2.935 10 0 DFAERN COc1cccc([C@H]2CCN(S(C)(=O)=O)c3ccccc32)c1 ZINC000616587240 399487362 /nfs/dbraw/zinc/48/73/62/399487362.db2.gz FRXOUNMVLSOWLI-OAHLLOKOSA-N 0 0 317.410 2.997 10 0 DFAERN COc1ccccc1[C@H]1CCN(S(C)(=O)=O)c2ccccc21 ZINC000616586488 399487365 /nfs/dbraw/zinc/48/73/65/399487365.db2.gz AZELCULBWQRWQR-ZDUSSCGKSA-N 0 0 317.410 2.997 10 0 DFAERN COC(=O)N1C[C@@H](c2ccccc2C(N)=O)Cc2ccccc21 ZINC000616591684 399487658 /nfs/dbraw/zinc/48/76/58/399487658.db2.gz CYUSIPXBILCFGY-ZDUSSCGKSA-N 0 0 310.353 2.698 10 0 DFAERN CCOC(=O)N1CCOC[C@@H](c2ccc3cnccc3c2)C1 ZINC000616599483 399487925 /nfs/dbraw/zinc/48/79/25/399487925.db2.gz YZKZCTJHCORNOZ-INIZCTEOSA-N 0 0 300.358 2.807 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCC[C@@H](OC(F)(F)F)CC1 ZINC000616601083 399488398 /nfs/dbraw/zinc/48/83/98/399488398.db2.gz IYEPDRKKPITPIA-LLVKDONJSA-N 0 0 323.336 2.766 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCCC[C@H]1c1c[nH]cn1 ZINC000616625948 399491871 /nfs/dbraw/zinc/49/18/71/399491871.db2.gz ZLNPNADDCQHRNK-AWEZNQCLSA-N 0 0 308.426 2.852 10 0 DFAERN CCOC(=O)N1CCCC[C@H]1CCNC(=O)OC(C)(C)C ZINC000616616322 399490310 /nfs/dbraw/zinc/49/03/10/399490310.db2.gz FGRSCJDLSAAWBT-LBPRGKRZSA-N 0 0 300.399 2.912 10 0 DFAERN CCOC(=O)N1CCCCC[C@H]1S(=O)(=O)c1ccccc1 ZINC000616621867 399490691 /nfs/dbraw/zinc/49/06/91/399490691.db2.gz PXXVEANXZZHXHK-CQSZACIVSA-N 0 0 311.403 2.819 10 0 DFAERN CCOC(=O)N1CCC[C@@H](N(C)C(=O)OC(C)(C)C)CC1 ZINC000616628363 399491957 /nfs/dbraw/zinc/49/19/57/399491957.db2.gz QMGWDIGAKZQJKB-GFCCVEGCSA-N 0 0 300.399 2.864 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCCC[C@@H]1c1cc[nH]n1 ZINC000616623026 399490775 /nfs/dbraw/zinc/49/07/75/399490775.db2.gz BHZQTARABZYSJR-CQSZACIVSA-N 0 0 308.426 2.852 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@@H]1c1cocn1 ZINC000616624746 399490870 /nfs/dbraw/zinc/49/08/70/399490870.db2.gz IOEIXFRXGHVNSQ-OAHLLOKOSA-N 0 0 306.387 2.981 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@@H]1c1cnoc1 ZINC000616624749 399490965 /nfs/dbraw/zinc/49/09/65/399490965.db2.gz IPVAGRKSLLATDS-OAHLLOKOSA-N 0 0 306.387 2.981 10 0 DFAERN CC(C)(C)OC(=O)N1CCN[C@H](c2cc3ccccc3nn2)C1 ZINC000616631558 399492357 /nfs/dbraw/zinc/49/23/57/399492357.db2.gz BOSXYUKKOYRRSQ-HNNXBMFYSA-N 0 0 314.389 2.511 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@H]1c1ncco1 ZINC000616632304 399492965 /nfs/dbraw/zinc/49/29/65/399492965.db2.gz PXYMFZANWYKHGM-AWEZNQCLSA-N 0 0 306.387 2.981 10 0 DFAERN CC(C)(C)OC(=O)Nc1ccc([C@@H]2C[NH2+]CCN2C(=O)[O-])cc1 ZINC000616635718 399493291 /nfs/dbraw/zinc/49/32/91/399493291.db2.gz LDNAVNLAZJIDOJ-ZDUSSCGKSA-N 0 0 321.377 2.658 10 0 DFAERN CCOC(=O)N1CCCO[C@H](c2cccc(NC(C)=O)c2)C1 ZINC000616650652 399494179 /nfs/dbraw/zinc/49/41/79/399494179.db2.gz GKVXTBBNFJXTIO-HNNXBMFYSA-N 0 0 306.362 2.565 10 0 DFAERN CC(C)(C)OC(=O)N1CCCO[C@H](c2cccc(CO)c2)C1 ZINC000616652923 399495164 /nfs/dbraw/zinc/49/51/64/399495164.db2.gz RPGXOZLPGSTBLQ-HNNXBMFYSA-N 0 0 307.390 2.877 10 0 DFAERN CC(=O)N1CCN[C@@H](c2ccccc2NC(=O)OC(C)(C)C)C1 ZINC000616656828 399495273 /nfs/dbraw/zinc/49/52/73/399495273.db2.gz UCEXBMLSVRGNAM-OAHLLOKOSA-N 0 0 319.405 2.526 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@H](c2ccc(CCO)cc2)C1 ZINC000616662029 399495752 /nfs/dbraw/zinc/49/57/52/399495752.db2.gz DVTHZIVECKENGE-MRXNPFEDSA-N 0 0 321.417 2.572 10 0 DFAERN CCOC(=O)N1CCOC[C@H](c2ccc3ccncc3c2)C1 ZINC000616659207 399495984 /nfs/dbraw/zinc/49/59/84/399495984.db2.gz OLXGXTUDKVXCFM-MRXNPFEDSA-N 0 0 300.358 2.807 10 0 DFAERN CC(C)(C)OC(=O)N1C[C@@H](c2nnc[nH]2)Cc2ccccc21 ZINC000616669084 399496243 /nfs/dbraw/zinc/49/62/43/399496243.db2.gz KICLJDTXNKQGFK-LBPRGKRZSA-N 0 0 300.362 2.886 10 0 DFAERN CC(C)(C)OC(=O)N1c2ccccc2CC[C@H]1S(C)(=O)=O ZINC000616665902 399496265 /nfs/dbraw/zinc/49/62/65/399496265.db2.gz CAZHYWBVDFZFOZ-CYBMUJFWSA-N 0 0 311.403 2.745 10 0 DFAERN CCOC(=O)N1CCO[C@@H](c2ccc(NC(C)=O)cc2)CC1 ZINC000616666492 399496400 /nfs/dbraw/zinc/49/64/00/399496400.db2.gz VIUDGQYZSJJMKX-OAHLLOKOSA-N 0 0 306.362 2.565 10 0 DFAERN CC(C)(C)OC(=O)NCC[C@@H]1CCc2ccccc2N1C(N)=O ZINC000616671279 399496409 /nfs/dbraw/zinc/49/64/09/399496409.db2.gz TUWDACCZSZRPJB-ZDUSSCGKSA-N 0 0 319.405 2.801 10 0 DFAERN CC(=O)Nc1ccccc1[C@@H]1CCN(CCO)c2ccccc21 ZINC000616673285 399496810 /nfs/dbraw/zinc/49/68/10/399496810.db2.gz WFXAPWMNZPLNBM-HNNXBMFYSA-N 0 0 310.397 2.979 10 0 DFAERN CNc1ccccc1[C@@H]1Cc2ccccc2N(S(C)(=O)=O)C1 ZINC000616672884 399496888 /nfs/dbraw/zinc/49/68/88/399496888.db2.gz MGHLQNLBYJXVCQ-CQSZACIVSA-N 0 0 316.426 2.834 10 0 DFAERN CC(C)(C)OC(=O)NCCN1C[C@@H](CCO)Cc2ccccc21 ZINC000616672268 399496923 /nfs/dbraw/zinc/49/69/23/399496923.db2.gz MDPHUISPWHMIRC-AWEZNQCLSA-N 0 0 320.433 2.572 10 0 DFAERN CN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(N)=O)c2ccccc21 ZINC000616674480 399497081 /nfs/dbraw/zinc/49/70/81/399497081.db2.gz IRFZEONROHKQJC-GFCCVEGCSA-N 0 0 305.378 2.883 10 0 DFAERN NS(=O)(=O)N1C[C@@H](c2cccc(Cl)c2)Nc2ccccc21 ZINC000616679982 399497477 /nfs/dbraw/zinc/49/74/77/399497477.db2.gz ITBKLKNSRUALFZ-ZDUSSCGKSA-N 0 0 323.805 2.517 10 0 DFAERN CS(=O)(=O)N1CC[C@H](c2ccc(N)cc2)c2ccccc21 ZINC000616676009 399497778 /nfs/dbraw/zinc/49/77/78/399497778.db2.gz OQYJKHICPHHVGF-CQSZACIVSA-N 0 0 302.399 2.570 10 0 DFAERN COc1ccc([C@@H]2CCN(S(C)(=O)=O)c3ccccc32)cc1 ZINC000616676756 399497848 /nfs/dbraw/zinc/49/78/48/399497848.db2.gz PKFRSBHHTIAEET-HNNXBMFYSA-N 0 0 317.410 2.997 10 0 DFAERN NS(=O)(=O)N1c2ccccc2NC[C@@H]1c1cccc(Cl)c1 ZINC000616684253 399498415 /nfs/dbraw/zinc/49/84/15/399498415.db2.gz JJRJDYPCHBGHQO-CQSZACIVSA-N 0 0 323.805 2.517 10 0 DFAERN CCOC(=O)c1cccc([C@@H]2CN(C(=O)OCC)CCCO2)c1 ZINC000616651086 399494493 /nfs/dbraw/zinc/49/44/93/399494493.db2.gz LUPSWKHULALXLO-HNNXBMFYSA-N 0 0 321.373 2.783 10 0 DFAERN COC(=O)N1c2ccccc2NC[C@H]1c1ccc(CCO)cc1 ZINC000616687192 399498827 /nfs/dbraw/zinc/49/88/27/399498827.db2.gz XAUKAIFKQKXPGY-KRWDZBQOSA-N 0 0 312.369 2.961 10 0 DFAERN COc1ccccc1[C@H]1CNc2ccccc2N1S(C)(=O)=O ZINC000616685701 399498868 /nfs/dbraw/zinc/49/88/68/399498868.db2.gz UQMNQCGZDXRJBV-OAHLLOKOSA-N 0 0 318.398 2.628 10 0 DFAERN NC(=O)N1C[C@@H](c2ccc3nnccc3c2)Cc2ccccc21 ZINC000616690380 399499349 /nfs/dbraw/zinc/49/93/49/399499349.db2.gz OHLBHUGAYSHIQG-HNNXBMFYSA-N 0 0 304.353 2.855 10 0 DFAERN NS(=O)(=O)N1C[C@H](c2ccccc2Cl)Nc2ccccc21 ZINC000616691641 399499513 /nfs/dbraw/zinc/49/95/13/399499513.db2.gz PPUHYUKXWGWOOR-CYBMUJFWSA-N 0 0 323.805 2.517 10 0 DFAERN CC1N=NC(=S)N1NC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000334163396 257262791 /nfs/dbraw/zinc/26/27/91/257262791.db2.gz ZUMBUVKXGNUVTA-UHFFFAOYSA-N 0 0 318.189 2.958 10 0 DFAERN O=Cc1cc(I)nc(C(F)(F)F)c1 ZINC000095765729 296443363 /nfs/dbraw/zinc/44/33/63/296443363.db2.gz YIUHNPLFQFJUEZ-UHFFFAOYSA-N 0 0 301.005 2.518 10 0 DFAERN Nc1ccc2c(c1)N(CC(=O)NC1CCCCC1)CCS2 ZINC000038051496 134705583 /nfs/dbraw/zinc/70/55/83/134705583.db2.gz VXNOMOKQMBZNCY-UHFFFAOYSA-N 0 0 305.447 2.630 10 0 DFAERN Nc1ccc(CC(=O)Nc2ccc(Br)cc2)nc1 ZINC000229598989 146011094 /nfs/dbraw/zinc/01/10/94/146011094.db2.gz WAVYSGKBWXTDPR-UHFFFAOYSA-N 0 0 306.163 2.608 10 0 DFAERN Cc1ccc(CNC(=O)CN2CCCc3c(N)cccc32)cc1 ZINC000261629496 146249706 /nfs/dbraw/zinc/24/97/06/146249706.db2.gz BVRUCFPJEAUZSB-UHFFFAOYSA-N 0 0 309.413 2.646 10 0 DFAERN CN(Cc1cccs1)C(=O)CN1CCCc2c(N)cccc21 ZINC000261927394 146304355 /nfs/dbraw/zinc/30/43/55/146304355.db2.gz IVTWYNWBPJJLEK-UHFFFAOYSA-N 0 0 315.442 2.742 10 0 DFAERN CC[C@H]1CCCCN1C(=O)CN1CCCc2c(N)cccc21 ZINC000261982324 146315812 /nfs/dbraw/zinc/31/58/12/146315812.db2.gz RMTRPXNCHFNOET-AWEZNQCLSA-N 0 0 301.434 2.813 10 0 DFAERN Cc1ccc(S(=O)(=O)N2CCSc3ccc(N)cc32)cc1 ZINC000038051304 292177487 /nfs/dbraw/zinc/17/74/87/292177487.db2.gz OKHUHSBJFUGNPK-UHFFFAOYSA-N 0 0 320.439 2.878 10 0 DFAERN COc1ccc(NC(=S)NC(=O)c2cccnc2Cl)cc1 ZINC000000153264 425540888 /nfs/dbraw/zinc/54/08/88/425540888.db2.gz IJVJSAHDPFKKCS-UHFFFAOYSA-N 0 0 321.789 2.870 10 0 DFAERN CN(Cc1cc(C(=O)NC2CCCC2)no1)Cc1ccccc1 ZINC000012597639 425733170 /nfs/dbraw/zinc/73/31/70/425733170.db2.gz SSFJSUNCGPSGQN-UHFFFAOYSA-N 0 0 313.401 2.979 10 0 DFAERN COc1ccc(CCC(=O)c2c(O)cc(O)cc2OC)cc1 ZINC000014505613 425772528 /nfs/dbraw/zinc/77/25/28/425772528.db2.gz SGAQUVXWXIVPKX-UHFFFAOYSA-N 0 0 302.326 2.931 10 0 biogenic,in-vitro DFAERN Cc1cccc(NC(=O)CNC(=O)Cc2ccc(F)cc2)c1C ZINC000015535471 425783537 /nfs/dbraw/zinc/78/35/37/425783537.db2.gz LLVHKPZZQQAWFO-UHFFFAOYSA-N 0 0 314.360 2.740 10 0 DFAERN O=C1C[C@H](CN2CCN(c3ccccn3)CC2)c2ccccc21 ZINC000013471605 425754360 /nfs/dbraw/zinc/75/43/60/425754360.db2.gz WFNOTNPRCDADTF-OAHLLOKOSA-N 0 0 307.397 2.574 10 0 DFAERN CCOC(=O)c1cc2cc(OCC)ccc2nc1C(=O)OCC ZINC000032099576 425837936 /nfs/dbraw/zinc/83/79/36/425837936.db2.gz YMKZGXICWLXRTL-UHFFFAOYSA-N 0 0 317.341 2.987 10 0 DFAERN NC(=O)c1c[nH]c2cc(Br)c(Br)cc12 ZINC000037388932 425847918 /nfs/dbraw/zinc/84/79/18/425847918.db2.gz HXDLPCHGCFLDMC-UHFFFAOYSA-N 0 0 317.968 2.792 10 0 DFAERN CC[C@@H](C)NC(=O)[C@@H]1CCN(c2ccc(C)c(Cl)c2)C1=O ZINC000037570823 425848557 /nfs/dbraw/zinc/84/85/57/425848557.db2.gz PQFKLSUXPGBCNF-YPMHNXCESA-N 0 0 308.809 2.916 10 0 DFAERN CC(C)Cn1cc(NC(=O)N2C[C@]3(CCCO3)[C@@H]2C(C)C)cn1 ZINC000333044541 268370579 /nfs/dbraw/zinc/37/05/79/268370579.db2.gz BBKBHPNDQCYIIB-DOTOQJQBSA-N 0 0 320.437 2.960 10 0 DFAERN CC(C)[C@H]1N(C(=O)Nc2cn(C)nc2C2CC2)C[C@@]12CCCO2 ZINC000333194461 268381158 /nfs/dbraw/zinc/38/11/58/268381158.db2.gz PCIUIJQKCMMFCT-WBVHZDCISA-N 0 0 318.421 2.719 10 0 DFAERN O=C(Nc1cccc(-c2nccs2)c1)N1CC(O)(C2CC2)C1 ZINC000333200855 268381696 /nfs/dbraw/zinc/38/16/96/268381696.db2.gz ZCAXAIOFRJGFNP-UHFFFAOYSA-N 0 0 315.398 2.799 10 0 DFAERN C[C@H]1CC[C@@H](NC(=O)NCCc2nn(C)c3ccccc23)C1 ZINC000333208804 268382717 /nfs/dbraw/zinc/38/27/17/268382717.db2.gz BDGGASOHSIYKNN-QWHCGFSZSA-N 0 0 300.406 2.604 10 0 DFAERN COCCN(C(=O)c1ccnc2[nH]c(C)nc21)[C@H]1CCC[C@H]1C ZINC000333237537 268385084 /nfs/dbraw/zinc/38/50/84/268385084.db2.gz HXQGSYWJOXUZJZ-RISCZKNCSA-N 0 0 316.405 2.544 10 0 DFAERN O=C([C@@H]1CCCO[C@H]1c1ccccc1)N1CCCc2n[nH]cc21 ZINC000333257335 268386581 /nfs/dbraw/zinc/38/65/81/268386581.db2.gz FOKKULMGFZVOIF-PBHICJAKSA-N 0 0 311.385 2.857 10 0 DFAERN CC(C)n1c(C2CC2)nnc1N1CCC(O[C@H]2CCOC2)CC1 ZINC000333259634 268387089 /nfs/dbraw/zinc/38/70/89/268387089.db2.gz UIKUVFGJGRESOK-HNNXBMFYSA-N 0 0 320.437 2.511 10 0 DFAERN CN(C)c1nc2ccc(NC(=O)NC[C@@H]3CCSC3)cc2o1 ZINC000333271999 268387972 /nfs/dbraw/zinc/38/79/72/268387972.db2.gz HVSIQMXRRKWUFE-JTQLQIEISA-N 0 0 320.418 2.768 10 0 DFAERN Cc1nc([C@@H](C)NC(=O)c2cc(N3CCCC3)ccn2)cs1 ZINC000333290548 268389461 /nfs/dbraw/zinc/38/94/61/268389461.db2.gz AJGTTWSIWNQXJA-LLVKDONJSA-N 0 0 316.430 2.938 10 0 DFAERN C(c1noc(C[C@@H]2CC[C@@H]3C[C@@H]32)n1)c1nnc2n1CCCCC2 ZINC000333381771 268394312 /nfs/dbraw/zinc/39/43/12/268394312.db2.gz AWOAHKHTONABAP-AGIUHOORSA-N 0 0 313.405 2.567 10 0 DFAERN CC[C@@H]1CCCN(c2nnc([C@@H]3COCCO3)n2C(C)C)CC1 ZINC000333681403 268411199 /nfs/dbraw/zinc/41/11/99/268411199.db2.gz LJCRBZSSJFSYGW-CABCVRRESA-N 0 0 322.453 2.963 10 0 DFAERN CC(C)(C)OC(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1 ZINC000070459528 425972482 /nfs/dbraw/zinc/97/24/82/425972482.db2.gz XBZVOOTUCLBUEY-UHFFFAOYSA-N 0 0 322.380 2.561 10 0 DFAERN Cc1cnc(CNC(=O)Nc2ccccc2Br)cn1 ZINC000164518741 426114543 /nfs/dbraw/zinc/11/45/43/426114543.db2.gz JEKYXIGEMAAQQX-UHFFFAOYSA-N 0 0 321.178 2.869 10 0 DFAERN CC(=O)Nc1nc(-c2ccco2)c(-c2cc[n+]([O-])cc2)s1 ZINC000115677411 426171244 /nfs/dbraw/zinc/17/12/44/426171244.db2.gz DRRHZPOTFQEMKI-UHFFFAOYSA-N 0 0 301.327 2.662 10 0 DFAERN CC(C)(C)OC(=O)C[C@H]1C(=O)OC(C)(C)CN1c1ccccc1 ZINC000144991536 426258962 /nfs/dbraw/zinc/25/89/62/426258962.db2.gz PDRPEPJMEHOMHU-AWEZNQCLSA-N 0 0 319.401 2.929 10 0 DFAERN C[C@H](CS(=O)(=O)N[C@@H]1CCC[C@H]2OCC[C@@H]21)c1ccccc1 ZINC000151840261 426314973 /nfs/dbraw/zinc/31/49/73/426314973.db2.gz XOJUUZXRTZQOKX-MWQQHZPXSA-N 0 0 323.458 2.667 10 0 DFAERN CC(C)(C)Sc1nc(Br)c2c(N)nccn12 ZINC000089195600 426282936 /nfs/dbraw/zinc/28/29/36/426282936.db2.gz HXQWYHYOZJDQFM-UHFFFAOYSA-N 0 0 301.213 2.965 10 0 DFAERN CN(C(=O)OC(C)(C)C)C1CCN(CC(=O)c2ccco2)CC1 ZINC000095074618 426361722 /nfs/dbraw/zinc/36/17/22/426361722.db2.gz RKHRWGFVRMGSRH-UHFFFAOYSA-N 0 0 322.405 2.794 10 0 DFAERN Cc1ccc(N(C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nn1 ZINC000095074068 426362157 /nfs/dbraw/zinc/36/21/57/426362157.db2.gz PEGPYRJCANLISV-CYBMUJFWSA-N 0 0 306.410 2.621 10 0 DFAERN CN(c1cc(Cl)ncn1)[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000095074206 426362338 /nfs/dbraw/zinc/36/23/38/426362338.db2.gz ZPYBNBCMVNMVSY-JTQLQIEISA-N 0 0 312.801 2.576 10 0 DFAERN O=C(NC[C@@H]1CCCN1C(F)(F)F)OCc1ccccc1 ZINC000095077001 426363086 /nfs/dbraw/zinc/36/30/86/426363086.db2.gz PQAXJCWKBZIRFR-LBPRGKRZSA-N 0 0 302.296 2.897 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](OCc2nccnc2Cl)C1 ZINC000095083144 426363104 /nfs/dbraw/zinc/36/31/04/426363104.db2.gz SYCZTUBTCXPEDM-JTQLQIEISA-N 0 0 313.785 2.656 10 0 DFAERN O[C@H]1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)C1 ZINC000095077785 426363212 /nfs/dbraw/zinc/36/32/12/426363212.db2.gz YQAOPFUXJSIGBL-HNNXBMFYSA-N 0 0 311.360 2.795 10 0 DFAERN Cc1ccnc(N(C)C[C@H]2CCCN2C(=O)OC(C)(C)C)n1 ZINC000095075282 426363231 /nfs/dbraw/zinc/36/32/31/426363231.db2.gz WQUNLKRPICSCOJ-CYBMUJFWSA-N 0 0 306.410 2.621 10 0 DFAERN Cc1ccc(N(C)C[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nn1 ZINC000095075105 426363430 /nfs/dbraw/zinc/36/34/30/426363430.db2.gz JGDAEGUPGZOFAC-AWEZNQCLSA-N 0 0 320.437 2.868 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](COc2ccc(Cl)nn2)C1 ZINC000095084013 426363584 /nfs/dbraw/zinc/36/35/84/426363584.db2.gz IWUHZKXWAXUKOG-JTQLQIEISA-N 0 0 313.785 2.766 10 0 DFAERN O[C@H]1CCN(c2nc3ccccc3n2Cc2ccccc2F)C1 ZINC000095077788 426363833 /nfs/dbraw/zinc/36/38/33/426363833.db2.gz LPMCJWTXEUTQMW-AWEZNQCLSA-N 0 0 311.360 2.795 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(C[S@@](=O)c2ccccn2)CC1 ZINC000095084321 426364041 /nfs/dbraw/zinc/36/40/41/426364041.db2.gz NCJDELXIRZKBJC-QFIPXVFZSA-N 0 0 324.446 2.836 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](C[S@@](=O)c2nccs2)C1 ZINC000095084371 426364059 /nfs/dbraw/zinc/36/40/59/426364059.db2.gz QOCFGAUSCNOVRI-FVINQWEUSA-N 0 0 316.448 2.508 10 0 DFAERN CC(C)(C)OC(=O)NC[C@H]1CCCN1c1nccc(Cl)n1 ZINC000095087657 426364185 /nfs/dbraw/zinc/36/41/85/426364185.db2.gz NDJPOPVQBVHGAE-SNVBAGLBSA-N 0 0 312.801 2.624 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](COc2nccc(Cl)n2)C1 ZINC000095084032 426364225 /nfs/dbraw/zinc/36/42/25/426364225.db2.gz KQEUFXQYBUAJNH-SNVBAGLBSA-N 0 0 313.785 2.766 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H](C[S@](=O)c2ccccn2)C1 ZINC000095085580 426364445 /nfs/dbraw/zinc/36/44/45/426364445.db2.gz SKGLSRZVRGSFIY-WHEQGISXSA-N 0 0 324.446 2.836 10 0 DFAERN Cc1ccc([S@](=O)C[C@H]2CCCN2C(=O)OC(C)(C)C)nc1 ZINC000095090123 426365698 /nfs/dbraw/zinc/36/56/98/426365698.db2.gz LBPSNEGPIMLUSL-DMZKTXOQSA-N 0 0 324.446 2.897 10 0 DFAERN Fc1cc(Br)cnc1I ZINC000095762497 426373103 /nfs/dbraw/zinc/37/31/03/426373103.db2.gz KHKQFFYXJLITMF-UHFFFAOYSA-N 0 0 301.884 2.588 10 0 DFAERN COC(=O)c1cc(OC)c2c(c1)c(OC)cc(OC)c2OC ZINC000095937590 426374886 /nfs/dbraw/zinc/37/48/86/426374886.db2.gz QUSHJDWEOWYQIX-UHFFFAOYSA-N 0 0 306.314 2.661 10 0 DFAERN CC(C)(C)OC(=O)N1CCC2(CNC(=O)[C@@H]2CC2CC2)CC1 ZINC000096032343 426389124 /nfs/dbraw/zinc/38/91/24/426389124.db2.gz HJKTWRQXNLZLKK-ZDUSSCGKSA-N 0 0 308.422 2.550 10 0 DFAERN COC(=O)c1cc2[nH]ccc2cc1I ZINC000096321125 426413639 /nfs/dbraw/zinc/41/36/39/426413639.db2.gz MYUZUVHDDZQVTJ-UHFFFAOYSA-N 0 0 301.083 2.559 10 0 DFAERN CCc1ccc(-c2cccc(C[S@](=O)CC(N)=O)c2)cc1 ZINC000219718025 426574181 /nfs/dbraw/zinc/57/41/81/426574181.db2.gz QRQCQRDPDVADJC-NRFANRHFSA-N 0 0 301.411 2.650 10 0 DFAERN Cn1nc(-c2ccncc2)c2scc(-c3cncnc3)c2c1=O ZINC000222177447 426582180 /nfs/dbraw/zinc/58/21/80/426582180.db2.gz XMCKARAVXUSRSV-UHFFFAOYSA-N 0 0 321.365 2.514 10 0 DFAERN c1nnc(C2CCN(c3cnc4c(n3)CCCC4)CC2)n1C1CC1 ZINC000333623699 271381089 /nfs/dbraw/zinc/38/10/89/271381089.db2.gz ZXWFGTZMKSLPDM-UHFFFAOYSA-N 0 0 324.432 2.666 10 0 DFAERN c1c(-c2nc([C@H]3OCCc4ccccc43)no2)nn2c1CCCC2 ZINC000333861948 271396872 /nfs/dbraw/zinc/39/68/72/271396872.db2.gz RVIBYNNPEXMBPN-INIZCTEOSA-N 0 0 322.368 2.932 10 0 DFAERN CCOC(=O)N(CCNC(=O)OC(C)(C)C)Cc1cccnc1 ZINC000253574592 427216831 /nfs/dbraw/zinc/21/68/31/427216831.db2.gz SUXUAOKTHCXUTR-UHFFFAOYSA-N 0 0 323.393 2.565 10 0 DFAERN C[C@H]1CCN(c2ncncc2I)C[C@H]1C ZINC000253074712 427196769 /nfs/dbraw/zinc/19/67/69/427196769.db2.gz PUWGMBRULMWRHZ-DTWKUNHWSA-N 0 0 317.174 2.564 10 0 DFAERN Cc1c(Cl)cccc1NCC(=O)NN=Cc1ccccc1O ZINC000257352852 427334383 /nfs/dbraw/zinc/33/43/83/427334383.db2.gz NVEDQPSWQKYWPY-UHFFFAOYSA-N 0 0 317.776 2.916 10 0 DFAERN CCN(C)c1nc2nn(C)c(N)c2c(-c2ccc(Cl)cc2)n1 ZINC000037358008 276078894 /nfs/dbraw/zinc/07/88/94/276078894.db2.gz WAKSZODRLVRDFZ-UHFFFAOYSA-N 0 0 316.796 2.722 10 0 DFAERN CCNC(=O)[C@@H]1CC[C@@H](c2ccc(F)cc2)N(C(=O)C2CC2)C1 ZINC000037546042 276262493 /nfs/dbraw/zinc/26/24/93/276262493.db2.gz RFIMLZOCVJSGAY-ZBFHGGJFSA-N 0 0 318.392 2.652 10 0 DFAERN OCc1cc(I)c(OC(F)F)cc1F ZINC000575658534 430088142 /nfs/dbraw/zinc/08/81/42/430088142.db2.gz GUAFKNBNIDIDPQ-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN OCc1c(F)cc(OC(F)F)cc1I ZINC000575659812 430088472 /nfs/dbraw/zinc/08/84/72/430088472.db2.gz QAFAOCVVKMSNRP-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN Oc1cc(I)cc(OC(F)F)c1F ZINC000575659943 430088738 /nfs/dbraw/zinc/08/87/38/430088738.db2.gz LVNQVCITUGIRCK-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN O=Cc1cc(I)c(F)c(OC(F)F)c1 ZINC000575659834 430088940 /nfs/dbraw/zinc/08/89/40/430088940.db2.gz RBKHXUOTKCCTAA-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN Cc1cc(I)c(OC(F)F)c(CO)c1 ZINC000575663839 430090118 /nfs/dbraw/zinc/09/01/18/430090118.db2.gz OILLICZOSVTGCS-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN NC(=O)c1cc(Br)c(Cl)cc1OC(F)F ZINC000575675487 430091261 /nfs/dbraw/zinc/09/12/61/430091261.db2.gz GBENCKWMLGFFLQ-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN COc1cc(I)c(O)c(C(F)F)c1 ZINC000575669593 430091942 /nfs/dbraw/zinc/09/19/42/430091942.db2.gz DWWYFEJCXHXUSO-UHFFFAOYSA-N 0 0 300.042 2.943 10 0 DFAERN CCOc1cc(I)c(CC)c(CO)c1 ZINC000575697092 430094424 /nfs/dbraw/zinc/09/44/24/430094424.db2.gz VBGGGWNXKKOMOG-UHFFFAOYSA-N 0 0 306.143 2.745 10 0 DFAERN CCOC(=O)Cc1cc(OC)c(Br)cc1OC ZINC000575699889 430094528 /nfs/dbraw/zinc/09/45/28/430094528.db2.gz OEFHPNCOMQTQJN-UHFFFAOYSA-N 0 0 303.152 2.572 10 0 DFAERN CCc1c(C(N)=O)ccc(I)c1SC ZINC000575706542 430095312 /nfs/dbraw/zinc/09/53/12/430095312.db2.gz UGUHOHSHBGHPQA-UHFFFAOYSA-N 0 0 321.183 2.674 10 0 DFAERN CCc1ccc(SC)c(C(N)=O)c1I ZINC000575706737 430095336 /nfs/dbraw/zinc/09/53/36/430095336.db2.gz XRELTLREBFOUAV-UHFFFAOYSA-N 0 0 321.183 2.674 10 0 DFAERN CCOC(=O)c1cc(I)c(C)cc1OC ZINC000575706023 430095485 /nfs/dbraw/zinc/09/54/85/430095485.db2.gz NZJFOSYRKRZOGP-UHFFFAOYSA-N 0 0 320.126 2.785 10 0 DFAERN COC(=O)c1cc(OC(F)F)c(OC)cc1Br ZINC000575710511 430095849 /nfs/dbraw/zinc/09/58/49/430095849.db2.gz IAKSYSABMHHKGC-UHFFFAOYSA-N 0 0 311.078 2.846 10 0 DFAERN COC(=O)Cc1c(I)ccc(C)c1Cl ZINC000575712616 430096864 /nfs/dbraw/zinc/09/68/64/430096864.db2.gz GYCMPIQGXLTWEH-UHFFFAOYSA-N 0 0 324.545 2.969 10 0 DFAERN COC(=O)Cc1cc(O)c(Br)cc1C(F)(F)F ZINC000575712741 430097115 /nfs/dbraw/zinc/09/71/15/430097115.db2.gz PESOXZYENNTXOA-UHFFFAOYSA-N 0 0 313.069 2.889 10 0 DFAERN Nc1ccc(Br)c(I)c1F ZINC000575723688 430097157 /nfs/dbraw/zinc/09/71/57/430097157.db2.gz ZNNQGZFOMBATCI-UHFFFAOYSA-N 0 0 315.911 2.775 10 0 DFAERN Nc1cc(F)cc(I)c1Br ZINC000575723565 430097275 /nfs/dbraw/zinc/09/72/75/430097275.db2.gz XUEMHVVNMSYRRI-UHFFFAOYSA-N 0 0 315.911 2.775 10 0 DFAERN COC(=O)Cc1cc(C)c(I)cc1Cl ZINC000575713561 430097340 /nfs/dbraw/zinc/09/73/40/430097340.db2.gz XVHGBIPLWUGYTL-UHFFFAOYSA-N 0 0 324.545 2.969 10 0 DFAERN COC(=O)c1c(F)ccc(I)c1Cl ZINC000575713399 430097405 /nfs/dbraw/zinc/09/74/05/430097405.db2.gz ZMYSHRJRXPDQQP-UHFFFAOYSA-N 0 0 314.481 2.870 10 0 DFAERN Nc1cc(I)c(F)cc1Br ZINC000575722320 430097645 /nfs/dbraw/zinc/09/76/45/430097645.db2.gz GRVARFPUEVPARQ-UHFFFAOYSA-N 0 0 315.911 2.775 10 0 DFAERN COc1c(N)cc(I)cc1C(F)(F)F ZINC000575728470 430098295 /nfs/dbraw/zinc/09/82/95/430098295.db2.gz SVTLZCGDDORZOD-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN COC(=O)Cc1cc(N)c(Br)cc1Br ZINC000575729850 430098768 /nfs/dbraw/zinc/09/87/68/430098768.db2.gz NWTAURMWYHVDKH-UHFFFAOYSA-N 0 0 322.984 2.509 10 0 DFAERN O=C(c1ccccn1)N1CCCN(C(=O)C2CC2)c2ccccc21 ZINC000575198180 430057122 /nfs/dbraw/zinc/05/71/22/430057122.db2.gz ZPEQKEQMMMSXAV-UHFFFAOYSA-N 0 0 321.380 2.875 10 0 DFAERN COC(=O)CCC(=O)c1ccc(Br)c(OC)c1 ZINC000575362234 430078734 /nfs/dbraw/zinc/07/87/34/430078734.db2.gz PARCZILXBKYNET-UHFFFAOYSA-N 0 0 301.136 2.594 10 0 DFAERN CCc1cc(C(F)(F)F)c(C(F)(F)F)cc1S(N)(=O)=O ZINC000575339635 430078765 /nfs/dbraw/zinc/07/87/65/430078765.db2.gz JPZUEDHGGXZQIN-UHFFFAOYSA-N 0 0 321.242 2.934 10 0 DFAERN Cc1cnc(CCNC(=O)c2ccccn2)n1Cc1ccccc1 ZINC000575317514 430079043 /nfs/dbraw/zinc/07/90/43/430079043.db2.gz MWZNFRRVECOLED-UHFFFAOYSA-N 0 0 320.396 2.607 10 0 DFAERN COC(=O)c1c(N)cc(Br)cc1OC(F)(F)F ZINC000575380616 430080068 /nfs/dbraw/zinc/08/00/68/430080068.db2.gz CLIVLAZRXUJMKN-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN CCOC(=O)c1ncc(OC(F)(F)F)cc1Br ZINC000575373744 430080317 /nfs/dbraw/zinc/08/03/17/430080317.db2.gz RVLPGXZSVZYOPN-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN COC(=O)Cc1ccc(N)c(Br)c1C(F)(F)F ZINC000575379890 430080369 /nfs/dbraw/zinc/08/03/69/430080369.db2.gz IVEVKMXZVRJNBB-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN COC(=O)c1ccc(OC(F)(F)F)c(N)c1Br ZINC000575381020 430080501 /nfs/dbraw/zinc/08/05/01/430080501.db2.gz LYIJUEXHMHPIGV-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN FC(F)(F)c1cc2c(cn1)n[nH]c2I ZINC000575442407 430084442 /nfs/dbraw/zinc/08/44/42/430084442.db2.gz XOMRWUJGAVLMGR-UHFFFAOYSA-N 0 0 313.020 2.581 10 0 DFAERN COC(=O)Cc1cc(OC(F)(F)F)c(C(F)(F)F)cc1N ZINC000575638362 430086921 /nfs/dbraw/zinc/08/69/21/430086921.db2.gz SFQFACSCAZAMPD-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN CCOc1cc(I)c(C#N)cc1C(C)=O ZINC000575647933 430087168 /nfs/dbraw/zinc/08/71/68/430087168.db2.gz UNNMAMNGGLBFGP-UHFFFAOYSA-N 0 0 315.110 2.764 10 0 DFAERN COC(=O)Cc1c(OC(F)(F)F)cc(N)cc1C(F)(F)F ZINC000575637981 430087433 /nfs/dbraw/zinc/08/74/33/430087433.db2.gz LNUISDKOTMHWGN-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN COC(=O)Cc1c(C(F)(F)F)ccc(N)c1OC(F)(F)F ZINC000575638090 430087501 /nfs/dbraw/zinc/08/75/01/430087501.db2.gz OCPYRSOPGZUTIG-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN COC(=O)c1sc2c(c1N)CN(C(=O)OC(C)(C)C)C21CC1 ZINC000091692282 277174575 /nfs/dbraw/zinc/17/45/75/277174575.db2.gz QHBYAKTZCUXKGJ-UHFFFAOYSA-N 0 0 324.402 2.857 10 0 DFAERN COC(=O)c1sc2ccc(OC)nc2c1Br ZINC000091692061 277174654 /nfs/dbraw/zinc/17/46/54/277174654.db2.gz GETPJDMQSOGRDQ-UHFFFAOYSA-N 0 0 302.149 2.854 10 0 DFAERN COC(=O)c1c(-c2ccccc2)cc2nccn2c1C(=O)OC ZINC000145294648 277417081 /nfs/dbraw/zinc/41/70/81/277417081.db2.gz NPDWPVIKXGVSHC-UHFFFAOYSA-N 0 0 310.309 2.575 10 0 DFAERN C[C@@H](CC(=O)N(C)c1ccc2cc[nH]c2c1)N1CCCCC1=O ZINC000330098436 278220904 /nfs/dbraw/zinc/22/09/04/278220904.db2.gz ZATZKYISQPBQAG-ZDUSSCGKSA-N 0 0 313.401 2.922 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]([S@](=O)c2nccs2)C1 ZINC000095084952 278394477 /nfs/dbraw/zinc/39/44/77/278394477.db2.gz MFRNJWYWRHBSCJ-WVDJIFEKSA-N 0 0 316.448 2.650 10 0 DFAERN Cc1cccc([C@H]2CCCN2C=O)c1I ZINC000222935122 281255384 /nfs/dbraw/zinc/25/53/84/281255384.db2.gz XLEIJHJYQQVMHA-LLVKDONJSA-N 0 0 315.154 2.893 10 0 DFAERN Cc1cccc2c1[C@]1(CCN(C(=O)OC(C)(C)C)C1)C(=O)N2 ZINC000299889808 281306296 /nfs/dbraw/zinc/30/62/96/281306296.db2.gz OZQPFVMBFRJJQX-QGZVFWFLSA-N 0 0 302.374 2.826 10 0 DFAERN C[C@H](OC(=O)c1ccccc1N)C(=O)Nc1ccc(F)cc1F ZINC000009512993 290171712 /nfs/dbraw/zinc/17/17/12/290171712.db2.gz BQOZXAAVWHKEJL-VIFPVBQESA-N 0 0 320.295 2.731 10 0 DFAERN Cc1noc([C@@H]2CC[C@H](CNC(=O)[C@H]3C[C@H](C)C[C@H](C)C3)O2)n1 ZINC000332976187 316294881 /nfs/dbraw/zinc/29/48/81/316294881.db2.gz GZSMQJYAKVJSJS-WKZARQIDSA-N 0 0 321.421 2.787 10 0 DFAERN Cc1ccc2c(c1)NC(=O)[C@]21CCN(C(=O)OC(C)(C)C)C1 ZINC000299888914 334258589 /nfs/dbraw/zinc/25/85/89/334258589.db2.gz AMKMFKIWFKIJIG-KRWDZBQOSA-N 0 0 302.374 2.826 10 0 DFAERN CC(C)(CO)[C@@H](O)C(=O)NCCCCCCCc1ccccc1 ZINC000584600063 337370720 /nfs/dbraw/zinc/37/07/20/337370720.db2.gz ISEPXGDSZHODRY-KRWDZBQOSA-N 0 0 321.461 2.675 10 0 DFAERN C/C=C/[C@@H](CCC(=O)OCC)NC(=O)C(Cl)(Cl)Cl ZINC000584610428 337372011 /nfs/dbraw/zinc/37/20/11/337372011.db2.gz GIOYHXQCOMTYOE-WGAJWPLOSA-N 0 0 316.612 2.761 10 0 DFAERN CCN(CC)C(=O)c1ccc(-c2cnccc2Cl)[nH]c1=O ZINC000584613266 337372518 /nfs/dbraw/zinc/37/25/18/337372518.db2.gz XPIWUELPFLWZRI-UHFFFAOYSA-N 0 0 305.765 2.985 10 0 DFAERN C[S@](=N)(=O)CCCn1c(CO)cc2cc(Cl)ccc21 ZINC000584618942 337373294 /nfs/dbraw/zinc/37/32/94/337373294.db2.gz ZWRVRHDMKOMOSD-IBGZPJMESA-N 0 0 300.811 2.854 10 0 DFAERN CCOC(=O)C(O)=CC(=O)c1ccc(OC(F)F)cc1Cl ZINC000584594651 337373779 /nfs/dbraw/zinc/37/37/79/337373779.db2.gz QINUCBDLLLSLAW-UHFFFAOYSA-N 0 0 320.675 2.646 10 0 DFAERN CN(C)[C@@H]1[C@@H](c2ccccc2)S(=O)(=O)[C@H]1c1ccccc1 ZINC000584635028 337374747 /nfs/dbraw/zinc/37/47/47/337374747.db2.gz IDPZGHWBTUTIRS-OSYLJGHBSA-N 0 0 301.411 2.828 10 0 DFAERN CCS(=O)(=O)c1nnc(Cc2ccc(Cl)cc2Cl)o1 ZINC000584625091 337375308 /nfs/dbraw/zinc/37/53/08/337375308.db2.gz BCFLBXYYOLSKES-UHFFFAOYSA-N 0 0 321.185 2.761 10 0 DFAERN CSCCNC(=O)c1ccc2nn(-c3cccnc3)cc2c1 ZINC000584626429 337376017 /nfs/dbraw/zinc/37/60/17/337376017.db2.gz MNYBEYRBFUIOEY-UHFFFAOYSA-N 0 0 312.398 2.513 10 0 DFAERN CCOC(=O)CC[C@@]1(C(=O)OC)CCCN1Cc1ccccc1 ZINC000584629299 337376443 /nfs/dbraw/zinc/37/64/43/337376443.db2.gz NWYDVMPWEGOBBN-GOSISDBHSA-N 0 0 319.401 2.538 10 0 DFAERN COC(=O)C/C=C/C[C@H](COCc1ccccc1)CC(=O)OC ZINC000584631711 337377008 /nfs/dbraw/zinc/37/70/08/337377008.db2.gz MURDLVQNUZIAJS-MOEXGYKKSA-N 0 0 320.385 2.892 10 0 DFAERN O=C(NCc1ccccc1)[C@@](O)(c1ccccc1)C(F)(F)F ZINC000584654222 337377766 /nfs/dbraw/zinc/37/77/66/337377766.db2.gz SGFAXKBQTPDCIL-HNNXBMFYSA-N 0 0 309.287 2.753 10 0 DFAERN O=C1OC(c2cccc(Br)c2)=NC1=C1CCCCN1 ZINC000584637096 337379348 /nfs/dbraw/zinc/37/93/48/337379348.db2.gz BYCMMWXLVJKCAC-GFCCVEGCSA-N 0 0 321.174 2.746 10 0 DFAERN COc1ccc(COc2ncccc2N2CCC(O)CC2)cc1 ZINC000584636968 337379457 /nfs/dbraw/zinc/37/94/57/337379457.db2.gz NJJBDORQXHJGPR-UHFFFAOYSA-N 0 0 314.385 2.630 10 0 DFAERN CCOC(=O)[C@](Br)(c1cnc(Cl)nc1)C1CC1 ZINC000584639379 337379850 /nfs/dbraw/zinc/37/98/50/337379850.db2.gz WZNIPMPFJLWYDK-LLVKDONJSA-N 0 0 319.586 2.693 10 0 DFAERN COc1ccccc1[C@](O)(c1ccccc1)c1cncnc1OC ZINC000584639390 337379865 /nfs/dbraw/zinc/37/98/65/337379865.db2.gz YDGJOUXCVXDXCL-LJQANCHMSA-N 0 0 322.364 2.778 10 0 DFAERN Brc1ccccc1[C@H]1N=C(CN2CCCCC2)ON1 ZINC000584651722 337381045 /nfs/dbraw/zinc/38/10/45/337381045.db2.gz YLRBHVUMAXWOFD-AWEZNQCLSA-N 0 0 324.222 2.867 10 0 DFAERN CC(=O)Nc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2 ZINC000504215527 340143079 /nfs/dbraw/zinc/14/30/79/340143079.db2.gz RNBTTYMREWYTKI-UHFFFAOYSA-N 0 0 311.316 2.574 10 0 DFAERN CCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCCCC1 ZINC000014001302 517529508 /nfs/dbraw/zinc/52/95/08/517529508.db2.gz GGLBSKJGDNRYOS-UHFFFAOYSA-N 0 0 319.430 2.536 10 0 DFAERN Brc1cncc(-c2nc(-c3cccnc3)n[nH]2)c1 ZINC000026440585 518230469 /nfs/dbraw/zinc/23/04/69/518230469.db2.gz OQJVNCCVWAPQAZ-UHFFFAOYSA-N 0 0 302.135 2.691 10 0 DFAERN CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@](O)(C(F)(F)F)C[C@@H]2C1 ZINC000072208824 518817466 /nfs/dbraw/zinc/81/74/66/518817466.db2.gz OMVWOAHLWKRPRF-CWSCBRNRSA-N 0 0 309.328 2.947 10 0 DFAERN Cc1nc2c(cnn2C)c(N2CCC(Cc3cccnc3)CC2)n1 ZINC000329121525 534630720 /nfs/dbraw/zinc/63/07/20/534630720.db2.gz QNBHWBKKGZPEJE-UHFFFAOYSA-N 0 0 322.416 2.526 10 0 DFAERN C[C@@H](c1nc(C2CC2)no1)N1CC[C@H](Oc2ccncc2)C1 ZINC000156366902 526167081 /nfs/dbraw/zinc/16/70/81/526167081.db2.gz IXHKGHFGQUGFFO-FZMZJTMJSA-N 0 0 300.362 2.556 10 0 DFAERN C/C=C\C(C(=O)OCC)(C(=O)OCC)c1ccc(F)cc1F ZINC000306146322 526310791 /nfs/dbraw/zinc/31/07/91/526310791.db2.gz FPCYKTIWPYEABZ-WTKPLQERSA-N 0 0 312.312 2.905 10 0 DFAERN O=S(=O)(NCCc1ccccc1)c1ccc2c(c1)NCCC2 ZINC000072228441 527219957 /nfs/dbraw/zinc/21/99/57/527219957.db2.gz VNWFLBSXAPPMME-UHFFFAOYSA-N 0 0 316.426 2.566 10 0 DFAERN CCCO[C@H]1CCCN(C(=O)C[C@H]2CCCCNC2=O)CC1 ZINC000328798100 528607257 /nfs/dbraw/zinc/60/72/57/528607257.db2.gz WJEYYWJUPRRPOM-CABCVRRESA-N 0 0 310.438 2.941 10 0 DFAERN C/C=C1/CN(C)[C@@H]2Cc3c4ccccc4[nH]c3C(=O)C[C@H]1[C@@H]2CO ZINC000004097847 560194986 /nfs/dbraw/zinc/19/49/86/560194986.db2.gz PXFBZOLANLWPMH-BUGLCNQASA-N 0 0 324.424 2.782 10 0 in-vitro DFAERN Cc1ccc(NC(=O)C[N@@H+](CCC(=O)[O-])C(C)C)cc1Cl ZINC000037596145 600394240 /nfs/dbraw/zinc/39/42/40/600394240.db2.gz GHTXHJISHZLBEJ-UHFFFAOYSA-N 0 0 312.797 2.772 10 0 DFAERN CCC[C@](C)([NH2+]CCC(=O)Nc1ccccc1Cl)C(=O)[O-] ZINC000036807934 600461951 /nfs/dbraw/zinc/46/19/51/600461951.db2.gz WQZRVVRKEYJSHH-HNNXBMFYSA-N 0 0 312.797 2.902 10 0 DFAERN C[C@@]([NH2+]Cc1csc(Br)c1)(C(=O)[O-])C1CC1 ZINC000381529224 601171461 /nfs/dbraw/zinc/17/14/61/601171461.db2.gz YFYHMOIVCPOWJU-NSHDSACASA-N 0 0 304.209 2.854 10 0 DFAERN CC(=O)c1cccc(NC(=O)c2cc(=O)n(C)c3ccccc23)c1 ZINC000074715131 185011655 /nfs/dbraw/zinc/01/16/55/185011655.db2.gz XWGVPZJQBLOBBF-UHFFFAOYSA-N 0 0 320.348 2.993 10 0 DFAERN COC(=O)/C=C\c1c(Cl)nccc1I ZINC000077020714 185070982 /nfs/dbraw/zinc/07/09/82/185070982.db2.gz PFURSIHBCIIRFW-IHWYPQMZSA-N 0 0 323.517 2.526 10 0 DFAERN O=Cc1cn(S(=O)(=O)c2ccccc2)c2ncc(Cl)cc12 ZINC000079033924 185147893 /nfs/dbraw/zinc/14/78/93/185147893.db2.gz ASAHJOFVOBGJIX-UHFFFAOYSA-N 0 0 320.757 2.739 10 0 DFAERN COc1ccc(CNc2ncnc3ccc(N)cc32)c(OC)c1 ZINC000218893760 398346439 /nfs/dbraw/zinc/34/64/39/398346439.db2.gz DEUGJCZMTOUZJA-UHFFFAOYSA-N 0 0 310.357 2.841 10 0 DFAERN O=C1CCCCN1c1ccc(I)cc1F ZINC000002524391 398347095 /nfs/dbraw/zinc/34/70/95/398347095.db2.gz KIMXAXVAEACULF-UHFFFAOYSA-N 0 0 319.117 2.947 10 0 DFAERN CCOC(=O)C(Cc1cccc(C(F)(F)F)c1)C(=O)OCC ZINC000002578810 398347653 /nfs/dbraw/zinc/34/76/53/398347653.db2.gz WWIUQVYVPHXRSB-UHFFFAOYSA-N 0 0 318.291 2.990 10 0 DFAERN CC1(C)C(c2ccccn2)=[N+]([O-])[C@@H](c2ccc(F)cc2)N1O ZINC000225409380 398348092 /nfs/dbraw/zinc/34/80/92/398348092.db2.gz MWFTWVREXQEXBO-OAHLLOKOSA-N 0 0 302.329 2.594 10 0 DFAERN COc1cc([C@H]([NH3+])C(=O)[O-])ccc1OCCCc1ccccc1 ZINC000004227611 398348411 /nfs/dbraw/zinc/34/84/11/398348411.db2.gz HFNQDTIKEXYVFY-KRWDZBQOSA-N 0 0 315.369 2.791 10 0 DFAERN Fc1cccc(-c2nc(I)ns2)c1 ZINC000230111519 398356448 /nfs/dbraw/zinc/35/64/48/398356448.db2.gz PAXZLESRXWRMKT-UHFFFAOYSA-N 0 0 306.103 2.949 10 0 DFAERN COc1cccc(-c2coc(I)n2)c1 ZINC000230400035 398356699 /nfs/dbraw/zinc/35/66/99/398356699.db2.gz GYJHQLOWMQRBIJ-UHFFFAOYSA-N 0 0 301.083 2.955 10 0 DFAERN Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1S(N)(=O)=O ZINC000514280458 398356859 /nfs/dbraw/zinc/35/68/59/398356859.db2.gz FPBFUVDKEFELGK-UHFFFAOYSA-N 0 0 307.215 2.680 10 0 DFAERN Cc1cc(C)c(C(=O)NC[C@@H]2C[C@@]23CCc2ccccc23)c(=O)[nH]1 ZINC000087412673 185224232 /nfs/dbraw/zinc/22/42/32/185224232.db2.gz YISKONGOFOTCMD-YWZLYKJASA-N 0 0 322.408 2.626 10 0 DFAERN NCc1nc(C(=O)c2cscc2Br)cs1 ZINC000226569770 398351472 /nfs/dbraw/zinc/35/14/72/398351472.db2.gz OXRGFBFSOHQAAD-UHFFFAOYSA-N 0 0 303.206 2.657 10 0 DFAERN C[C@@H]1CC[C@@H](C)[C@@H](CCCC[NH2+]CCOS(=O)([O-])=S)C1 ZINC000005763673 398352770 /nfs/dbraw/zinc/35/27/70/398352770.db2.gz VMFXVPAUHSYJHT-MCIONIFRSA-N 0 0 323.524 2.970 10 0 DFAERN CC[C@](C)(O)CNc1ccc(I)cc1 ZINC000229309944 398354695 /nfs/dbraw/zinc/35/46/95/398354695.db2.gz DNICWWZJHNFNHG-NSHDSACASA-N 0 0 305.159 2.864 10 0 DFAERN CCc1ccc(-c2nc(I)ns2)o1 ZINC000230111035 398355636 /nfs/dbraw/zinc/35/56/36/398355636.db2.gz MJOTXGHCLAOEFC-UHFFFAOYSA-N 0 0 306.128 2.965 10 0 DFAERN Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)C[C@H]1CCCCNC1=O ZINC000328769774 231337161 /nfs/dbraw/zinc/33/71/61/231337161.db2.gz IPCBWQWHCOGTPW-KGLIPLIRSA-N 0 0 318.421 2.837 10 0 DFAERN C[C@@H]1C[C@@H](C(=O)N2CCC[C@@H](c3nccs3)C2)CCC1=O ZINC000328940098 231393690 /nfs/dbraw/zinc/39/36/90/231393690.db2.gz HKALAXRLMPYYKM-FRRDWIJNSA-N 0 0 306.431 2.854 10 0 DFAERN CC[C@@H](C(=O)OC)c1ccccc1I ZINC000238316923 398377403 /nfs/dbraw/zinc/37/74/03/398377403.db2.gz BQISYIIIAZDCDO-MRVPVSSYSA-N 0 0 304.127 2.958 10 0 DFAERN Cn1c2ccccc2c(=O)n(CCc2ccc(Cl)cc2)c1=O ZINC000090487547 185298747 /nfs/dbraw/zinc/29/87/47/185298747.db2.gz BFMKMKDLWGFASP-UHFFFAOYSA-N 0 0 314.772 2.596 10 0 DFAERN COc1ccc(N2C(=O)[C@H](O)[C@@H]2c2ccccc2Cl)cc1 ZINC000090547784 185301979 /nfs/dbraw/zinc/30/19/79/185301979.db2.gz VMTANJDSKLCZSR-LSDHHAIUSA-N 0 0 303.745 2.797 10 0 DFAERN O=Cc1n[nH]c2cc(I)cc(Cl)c12 ZINC000014984046 398391797 /nfs/dbraw/zinc/39/17/97/398391797.db2.gz UXTMZIRGEPHLBI-UHFFFAOYSA-N 0 0 306.490 2.633 10 0 DFAERN COc1cc(I)cc2[nH]nc(Cl)c21 ZINC000014984235 398392362 /nfs/dbraw/zinc/39/23/62/398392362.db2.gz WNXMLDSZBNTZJC-UHFFFAOYSA-N 0 0 308.506 2.830 10 0 DFAERN O=C(NC[C@H]1CCCC1=O)[C@H]1CCCO[C@H]1c1ccccc1 ZINC000248777859 398409274 /nfs/dbraw/zinc/40/92/74/398409274.db2.gz POCXOTPIHDXVII-VYDXJSESSA-N 0 0 301.386 2.640 10 0 DFAERN O=C(c1ccccc1)c1ccc(OCCN2CCOCC2)cc1 ZINC000022310174 398417760 /nfs/dbraw/zinc/41/77/60/398417760.db2.gz STEJYNXMCOGTOW-UHFFFAOYSA-N 0 0 311.381 2.629 10 0 DFAERN C[C@@H](C(=O)N1CCC(C)CC1)N1CCCc2c(N)cccc21 ZINC000261903976 295715806 /nfs/dbraw/zinc/71/58/06/295715806.db2.gz WQSUIYSRQRJFDY-AWEZNQCLSA-N 0 0 301.434 2.668 10 0 DFAERN CC[C@H](O)CNc1cccc(F)c1I ZINC000300981884 398493628 /nfs/dbraw/zinc/49/36/28/398493628.db2.gz SEZYJWHQHRATBY-ZETCQYMHSA-N 0 0 309.122 2.613 10 0 DFAERN Cc1ccc(N[C@@H](C)[C@@H](C)O)cc1I ZINC000300976803 398493636 /nfs/dbraw/zinc/49/36/36/398493636.db2.gz QYXZJVUAHGGAHD-DTWKUNHWSA-N 0 0 305.159 2.781 10 0 DFAERN C[C@@H](O)CNc1cc(I)ccc1Cl ZINC000300929340 398493881 /nfs/dbraw/zinc/49/38/81/398493881.db2.gz IDPCBSJIGXISJI-ZCFIWIBFSA-N 0 0 311.550 2.737 10 0 DFAERN CS[C@H]1CC[C@H]1Nc1ncccc1I ZINC000306542741 398508647 /nfs/dbraw/zinc/50/86/47/398508647.db2.gz RFMLYFQURYMWQP-BDAKNGLRSA-N 0 0 320.199 2.992 10 0 DFAERN Nc1cc(I)c(F)cc1OC(F)(F)F ZINC000306587587 398508905 /nfs/dbraw/zinc/50/89/05/398508905.db2.gz VAUSSTSCPZPQBT-UHFFFAOYSA-N 0 0 321.011 2.911 10 0 DFAERN Nc1ccc(I)c(F)c1OC(F)(F)F ZINC000306550418 398508927 /nfs/dbraw/zinc/50/89/27/398508927.db2.gz CPMDERRYFGXGJS-UHFFFAOYSA-N 0 0 321.011 2.911 10 0 DFAERN COC(=O)c1ccc(Br)c(OC(F)(F)F)n1 ZINC000309450793 398513685 /nfs/dbraw/zinc/51/36/85/398513685.db2.gz OFKUZPZDCVUCDP-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN CCOC(=O)c1cnc2c(N)cccc2c1N[C@@H](CC)COC ZINC000034092837 398547559 /nfs/dbraw/zinc/54/75/59/398547559.db2.gz CVLDUHXALDBGNL-NSHDSACASA-N 0 0 317.389 2.831 10 0 DFAERN CCOC(=O)c1ccc(OCCC[C@H](C#N)C(=O)OCC)cc1 ZINC000034385386 398548158 /nfs/dbraw/zinc/54/81/58/398548158.db2.gz UNRPMUXGSCHRNF-CQSZACIVSA-N 0 0 319.357 2.725 10 0 DFAERN Clc1nnc(-c2cccc(I)c2)o1 ZINC000035964614 398552195 /nfs/dbraw/zinc/55/21/95/398552195.db2.gz GZVINRAJWSERHV-UHFFFAOYSA-N 0 0 306.490 2.995 10 0 DFAERN CN(C)C(=O)C[S@](=O)Cc1cccc(-c2ccccc2)c1 ZINC000035823756 398552312 /nfs/dbraw/zinc/55/23/12/398552312.db2.gz FRUDFBYRKFOOQS-NRFANRHFSA-N 0 0 301.411 2.691 10 0 DFAERN COC(=O)[C@H](CC(C)C)N[C@@H](C(C)C)P(=O)(OC)OC ZINC000038440569 398557070 /nfs/dbraw/zinc/55/70/70/398557070.db2.gz LOTNVWZGTABMQS-NWDGAFQWSA-N 0 0 309.343 2.632 10 0 DFAERN CC1(c2ccc(OCc3ccccc3)c(CO)c2)OCCO1 ZINC000039215297 398558243 /nfs/dbraw/zinc/55/82/43/398558243.db2.gz UXHIULDOHLMUIS-UHFFFAOYSA-N 0 0 300.354 2.977 10 0 DFAERN COCc1cc(N2CCC(=O)CC2)nc(-c2ccc(C)cc2)n1 ZINC000070452028 190895282 /nfs/dbraw/zinc/89/52/82/190895282.db2.gz LYTJJANFZBRYLN-UHFFFAOYSA-N 0 0 311.385 2.768 10 0 DFAERN OCc1nnn(-c2ccc(F)cc2)c1-c1cc(F)cc(F)c1 ZINC000070457337 190897586 /nfs/dbraw/zinc/89/75/86/190897586.db2.gz YIXQDGHHOMZBMY-UHFFFAOYSA-N 0 0 305.259 2.844 10 0 DFAERN Ic1nnc(Cc2ccccc2)s1 ZINC000071052229 398610245 /nfs/dbraw/zinc/61/02/45/398610245.db2.gz BPLWWGPSYCDXNZ-UHFFFAOYSA-N 0 0 302.140 2.734 10 0 DFAERN C[C@@H](O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C ZINC000072187413 191073114 /nfs/dbraw/zinc/07/31/14/191073114.db2.gz IUANOFJWPRVYAC-ABAIWWIYSA-N 0 0 304.390 2.985 10 0 DFAERN CC(C)(C)C(=O)NCC1CCN(C(=O)/C=C/c2ccco2)CC1 ZINC000044001816 398635136 /nfs/dbraw/zinc/63/51/36/398635136.db2.gz RLQRQSWIILJMFB-VOTSOKGWSA-N 0 0 318.417 2.694 10 0 DFAERN Cc1cc(C)n(CCNC(=O)c2ccccc2Br)n1 ZINC000044158921 398636847 /nfs/dbraw/zinc/63/68/47/398636847.db2.gz COFPHIISCKISJU-UHFFFAOYSA-N 0 0 322.206 2.692 10 0 DFAERN O=C(CN1CCN(Cc2ccccc2F)CC1)c1cccs1 ZINC000044440933 398643458 /nfs/dbraw/zinc/64/34/58/398643458.db2.gz FYFSNZHYYDZWNZ-UHFFFAOYSA-N 0 0 318.417 2.888 10 0 DFAERN COCCN(Cc1ccsc1)C(=O)c1ccc2c(c1)OCO2 ZINC000044446824 398643679 /nfs/dbraw/zinc/64/36/79/398643679.db2.gz DGCXRQMORWZOEC-UHFFFAOYSA-N 0 0 319.382 2.766 10 0 DFAERN COCCN(Cc1ccsc1)C(=O)COc1ccc(F)cc1 ZINC000044446836 398643732 /nfs/dbraw/zinc/64/37/32/398643732.db2.gz FKZXUZSZESJNJM-UHFFFAOYSA-N 0 0 323.389 2.941 10 0 DFAERN CCC(CC)C(=O)N[C@@H]1CCCC[C@@H]1N1C(=O)CSC1=O ZINC000044449423 398644484 /nfs/dbraw/zinc/64/44/84/398644484.db2.gz FMLXFXICORYURO-NEPJUHHUSA-N 0 0 312.435 2.545 10 0 DFAERN COC(=O)C=CNc1cccc(F)c1I ZINC000379785488 398659157 /nfs/dbraw/zinc/65/91/57/398659157.db2.gz ADOCMQXBNNGJMN-WAYWQWQTSA-N 0 0 321.089 2.529 10 0 DFAERN O=C(c1cccc2[nH]ccc21)N1CC[C@@H](Nc2cccnc2)C1 ZINC000097942273 398669971 /nfs/dbraw/zinc/66/99/71/398669971.db2.gz VJEBLDWQWKYAHP-CQSZACIVSA-N 0 0 306.369 2.890 10 0 DFAERN O=C(CN1C(=O)C(=O)c2cc(Cl)ccc21)Nc1ccccc1 ZINC000072414925 191155195 /nfs/dbraw/zinc/15/51/95/191155195.db2.gz ZMPMVBXSWIMVNL-UHFFFAOYSA-N 0 0 314.728 2.508 10 0 DFAERN CCOc1ncccc1CN(C)C(=O)c1n[nH]c2ccccc21 ZINC000097942248 398670114 /nfs/dbraw/zinc/67/01/14/398670114.db2.gz XFHWZZKNNJHVKA-UHFFFAOYSA-N 0 0 310.357 2.629 10 0 DFAERN COCCc1nccc(-c2cn(-c3cccc(F)c3)nc2C)n1 ZINC000072462110 191173150 /nfs/dbraw/zinc/17/31/50/191173150.db2.gz SEVNFTNEGJEJHM-UHFFFAOYSA-N 0 0 312.348 2.966 10 0 DFAERN CCSc1nc2n(n1)CC(C(=O)Nc1ccccc1)=C(C)N2 ZINC000072466289 191173638 /nfs/dbraw/zinc/17/36/38/191173638.db2.gz RPXWAWMFZRRCJC-UHFFFAOYSA-N 0 0 315.402 2.728 10 0 DFAERN CC1(C)Cc2nc(NCCc3ccccc3)nc(N)c2C(=O)C1 ZINC000072467686 191174075 /nfs/dbraw/zinc/17/40/75/191174075.db2.gz AJBXSQVXVKQUBW-UHFFFAOYSA-N 0 0 310.401 2.869 10 0 DFAERN Cc1nc(N2CCCCC2)ncc1C(=O)NCc1ccccc1 ZINC000072466450 191174537 /nfs/dbraw/zinc/17/45/37/191174537.db2.gz GUQZQBIUMXEVNU-UHFFFAOYSA-N 0 0 310.401 2.705 10 0 DFAERN Cc1[nH]nc2ncc3c(c12)C(=O)N(c1cccc(Cl)c1)C3=O ZINC000072469266 191176137 /nfs/dbraw/zinc/17/61/37/191176137.db2.gz HDHKBMJYTQWLAS-UHFFFAOYSA-N 0 0 312.716 2.720 10 0 DFAERN CCOc1cc(I)cc(OC)c1OC ZINC000396124120 398679310 /nfs/dbraw/zinc/67/93/10/398679310.db2.gz AQMNGIBEUHZBHC-UHFFFAOYSA-N 0 0 308.115 2.707 10 0 DFAERN CCc1ccc(C(=O)OC)c(I)c1C#N ZINC000396158996 398680051 /nfs/dbraw/zinc/68/00/51/398680051.db2.gz LAOVVGNFOMKBPZ-UHFFFAOYSA-N 0 0 315.110 2.512 10 0 DFAERN CCCOC(=O)Cn1cnc2sc3c(c2c1=O)[C@@H](C)CCC3 ZINC000002606687 180938936 /nfs/dbraw/zinc/93/89/36/180938936.db2.gz LJWQHYCLPVKVSH-JTQLQIEISA-N 0 0 320.414 2.851 10 0 DFAERN CCCCC(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1 ZINC000004107164 181073973 /nfs/dbraw/zinc/07/39/73/181073973.db2.gz MEVQIIBMYUBSCE-UHFFFAOYSA-N 0 0 303.318 2.637 10 0 DFAERN CC(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(C)cc1 ZINC000004519567 181118961 /nfs/dbraw/zinc/11/89/61/181118961.db2.gz NQMMQPRUMWEGRA-OAHLLOKOSA-N 0 0 323.439 2.708 10 0 DFAERN COc1cc(OC)nc(-n2c(C)nc3cc(Cl)ccc32)n1 ZINC000113256455 398739245 /nfs/dbraw/zinc/73/92/45/398739245.db2.gz ZGBKIRCRHOIXAN-UHFFFAOYSA-N 0 0 304.737 2.795 10 0 DFAERN O=c1[nH]nc2cc(-c3ccccc3)nc(-c3ccc(F)cc3)n21 ZINC000073694869 191341610 /nfs/dbraw/zinc/34/16/10/191341610.db2.gz VECOUIZIONGFDV-UHFFFAOYSA-N 0 0 306.300 2.891 10 0 DFAERN COC(=O)CNc1nc(Cl)nc2cc(-c3ccccc3)[nH]c21 ZINC000073737447 191349634 /nfs/dbraw/zinc/34/96/34/191349634.db2.gz UFKYZWIVTQYPOB-UHFFFAOYSA-N 0 0 316.748 2.863 10 0 DFAERN C[C@@H](NS(=O)(=O)c1ccc(Cl)nc1)c1ccc(F)cc1 ZINC000005120263 181205789 /nfs/dbraw/zinc/20/57/89/181205789.db2.gz WZKCMABQGVLGDS-SECBINFHSA-N 0 0 314.769 2.914 10 0 DFAERN CCC(=O)N1CCN(c2nc3c(cc(C)cc3C)s2)CC1 ZINC000005182328 181214135 /nfs/dbraw/zinc/21/41/35/181214135.db2.gz BLCTULJXRBUOLV-UHFFFAOYSA-N 0 0 303.431 2.972 10 0 DFAERN COC(=O)c1ccc(Cn2nc(-c3ccc(C)cc3)ccc2=O)o1 ZINC000005396623 181238673 /nfs/dbraw/zinc/23/86/73/181238673.db2.gz GXZQNMSKILKBAL-UHFFFAOYSA-N 0 0 324.336 2.647 10 0 DFAERN CCC(=O)N1CCN(c2nc3cc(C)c(C)cc3s2)CC1 ZINC000005299340 181227891 /nfs/dbraw/zinc/22/78/91/181227891.db2.gz IFFRRBOQBGQBBT-UHFFFAOYSA-N 0 0 303.431 2.972 10 0 DFAERN C[C@@H](Sc1ncnc2sc3c(c21)CC[C@H](C)C3)C(N)=O ZINC000005334341 181230841 /nfs/dbraw/zinc/23/08/41/181230841.db2.gz FSMZCQAMHRTIQM-JGVFFNPUSA-N 0 0 307.444 2.782 10 0 DFAERN COC(=O)c1cc(I)c(Cl)s1 ZINC000116446289 398761413 /nfs/dbraw/zinc/76/14/13/398761413.db2.gz DFVJYSUHCMPGTL-UHFFFAOYSA-N 0 0 302.520 2.793 10 0 DFAERN COC(=O)c1c(C)n(-c2ccccc2)c(=O)c2c(N)cccc12 ZINC000116921241 398763377 /nfs/dbraw/zinc/76/33/77/398763377.db2.gz QXBLBHLXBSRPGF-UHFFFAOYSA-N 0 0 308.337 2.668 10 0 DFAERN CN(C)C(=O)C[S@](=O)Cc1ccccc1-c1ccccc1 ZINC000118295443 398769122 /nfs/dbraw/zinc/76/91/22/398769122.db2.gz WTQBAJKELRPOCH-NRFANRHFSA-N 0 0 301.411 2.691 10 0 DFAERN CCc1nc(CC(=O)N2CCCc3c(N)cccc32)cs1 ZINC000237032279 202128727 /nfs/dbraw/zinc/12/87/27/202128727.db2.gz VOQZXNQNGYMGPI-UHFFFAOYSA-N 0 0 301.415 2.810 10 0 DFAERN CCCn1c2[nH]c(C3CCCCC3)nc2c(=O)n(CCC)c1=O ZINC000005844948 181289223 /nfs/dbraw/zinc/28/92/23/181289223.db2.gz QXHRGKKEMOXVOR-UHFFFAOYSA-N 0 0 318.421 2.754 10 0 DFAERN CNc1ncnc(C2CCCC2)c1I ZINC000127510002 398821491 /nfs/dbraw/zinc/82/14/91/398821491.db2.gz KQQREPGNFWNHDZ-UHFFFAOYSA-N 0 0 303.147 2.781 10 0 DFAERN CC(C)(C)[C@@H](NN)c1ccc(I)cc1 ZINC000132822670 398858313 /nfs/dbraw/zinc/85/83/13/398858313.db2.gz YMYYNZWYJMRCIP-JTQLQIEISA-N 0 0 304.175 2.842 10 0 DFAERN CCCCc1ccc(N2C(=N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000137103338 398875456 /nfs/dbraw/zinc/87/54/56/398875456.db2.gz ZZAAUTBYEHHSEQ-ZIAGYGMSSA-N 0 0 324.471 2.683 10 0 DFAERN C[C@H](C1CCCC1)n1ncc(I)c1N ZINC000054081633 398889758 /nfs/dbraw/zinc/88/97/58/398889758.db2.gz ITSZBGPGMMJZBU-SSDOTTSWSA-N 0 0 305.163 2.821 10 0 DFAERN O=C(c1cnc2ccccn12)C(F)(F)[C@@H](O)c1ccccc1 ZINC000089201118 192741630 /nfs/dbraw/zinc/74/16/30/192741630.db2.gz NEYGXXSFDUJFKM-AWEZNQCLSA-N 0 0 302.280 2.886 10 0 DFAERN COC(=O)c1c2c(sc1N1CCOCC1)C(=O)CC(C)(C)C2 ZINC000141914981 398896830 /nfs/dbraw/zinc/89/68/30/398896830.db2.gz DCDGCLKAGHQSEA-UHFFFAOYSA-N 0 0 323.414 2.526 10 0 DFAERN C[NH+]1CCN(c2ccc(COc3cnc4[nH]ccc4c3)cc2)CC1 ZINC000142113133 398896991 /nfs/dbraw/zinc/89/69/91/398896991.db2.gz HBZMQFMPXCUSDR-UHFFFAOYSA-N 0 0 322.412 2.894 10 0 DFAERN O=[N+]([O-])c1c(F)c(F)c(F)c(F)c1I ZINC000142263721 398898209 /nfs/dbraw/zinc/89/82/09/398898209.db2.gz BLYHXSOWBGICEN-UHFFFAOYSA-N 0 0 320.967 2.756 10 0 DFAERN Clc1nccnc1OC1CN(c2ccc3ccccc3n2)C1 ZINC000146313796 398909712 /nfs/dbraw/zinc/90/97/12/398909712.db2.gz FFVJZXPUFJUEGF-UHFFFAOYSA-N 0 0 312.760 2.946 10 0 DFAERN CCc1coc(NC(=O)NC[C@@]2(C)OCCc3sccc32)n1 ZINC000417085607 295996564 /nfs/dbraw/zinc/99/65/64/295996564.db2.gz BTJRLSRYZAJYHP-OAHLLOKOSA-N 0 0 321.402 2.908 10 0 DFAERN COC(=O)c1ccc(F)cc1[C@H](CF)Oc1cccnc1N ZINC000147877554 398914245 /nfs/dbraw/zinc/91/42/45/398914245.db2.gz ALTAXFHRAHFYQW-ZDUSSCGKSA-N 0 0 308.284 2.679 10 0 DFAERN Nc1cccc2c1CCCN2C(=O)CSCc1cccnc1 ZINC000237870885 202376186 /nfs/dbraw/zinc/37/61/86/202376186.db2.gz RBUXFKSOQKKUDH-UHFFFAOYSA-N 0 0 313.426 2.876 10 0 DFAERN COc1c(O)ccc([C@H]2COc3cc(O)ccc3C2)c1OC ZINC000005998662 181304200 /nfs/dbraw/zinc/30/42/00/181304200.db2.gz HHNUTZFOMIAQMX-LLVKDONJSA-N 0 0 302.326 2.834 10 0 endogenous,in-man DFAERN COc1cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2cc1OC ZINC000006017890 181305982 /nfs/dbraw/zinc/30/59/82/181305982.db2.gz HJNLHRFLGKGWLI-UHFFFAOYSA-N 0 0 314.293 2.888 10 0 DFAERN CCOC(=O)CNC(=O)/C=C/c1ccc(Cl)c(Cl)c1 ZINC000006046725 181307936 /nfs/dbraw/zinc/30/79/36/181307936.db2.gz LDYHRMHDZGZRJA-GQCTYLIASA-N 0 0 302.157 2.686 10 0 DFAERN Fc1cccc(F)c1-c1nc(I)no1 ZINC000158625678 398959776 /nfs/dbraw/zinc/95/97/76/398959776.db2.gz OJSASJTYPVHLME-UHFFFAOYSA-N 0 0 308.025 2.619 10 0 DFAERN Cc1ccc(Nc2ncc(I)cn2)cn1 ZINC000159229881 398963431 /nfs/dbraw/zinc/96/34/31/398963431.db2.gz FIZSHIRIGZCFMG-UHFFFAOYSA-N 0 0 312.114 2.528 10 0 DFAERN FC(F)(F)CCc1nsc(I)n1 ZINC000166063597 398993111 /nfs/dbraw/zinc/99/31/11/398993111.db2.gz MPVONKDANFGJRK-UHFFFAOYSA-N 0 0 308.066 2.638 10 0 DFAERN COc1ccc(-c2n[nH]c(=O)c3cc(OC)cc(OC)c32)cc1 ZINC000167139447 398995198 /nfs/dbraw/zinc/99/51/98/398995198.db2.gz WFYHEVSCAWEMOD-UHFFFAOYSA-N 0 0 312.325 2.616 10 0 DFAERN COc1ccc2[nH]c(-c3cc(-c4cn[nH]c4)cnc3N)nc2c1 ZINC000168383105 398995444 /nfs/dbraw/zinc/99/54/44/398995444.db2.gz JXLKRKLPHFUYPZ-UHFFFAOYSA-N 0 0 306.329 2.606 10 0 DFAERN O=c1/c(=C/[C@H]2CC=CCC2)sc2nc(-c3cccs3)nn12 ZINC000006528283 181349322 /nfs/dbraw/zinc/34/93/22/181349322.db2.gz SMKQAWPLBBNBSM-JMZICWNOSA-N 0 0 315.423 2.735 10 0 DFAERN NCc1nc(C(=O)Nc2ccccc2OC(F)(F)F)cs1 ZINC000090930008 192951618 /nfs/dbraw/zinc/95/16/18/192951618.db2.gz XLMDFQVHBXGFSL-UHFFFAOYSA-N 0 0 317.292 2.753 10 0 DFAERN CC(C)(C)NC(=S)NC(=O)COc1ccc(Cl)cc1 ZINC000006761737 181384337 /nfs/dbraw/zinc/38/43/37/181384337.db2.gz KHMGOLKLVIJUMC-UHFFFAOYSA-N 0 0 300.811 2.508 10 0 DFAERN CC[C@@H](C)NC(=O)c1ccc2c(c1)NC(=O)[C@H](CC(C)C)N2 ZINC000006785382 181388237 /nfs/dbraw/zinc/38/82/37/181388237.db2.gz UAAXMCOLJZHMHR-ABAIWWIYSA-N 0 0 303.406 2.994 10 0 DFAERN CN(CC1CC(O)C1)C(=O)COc1cc(Cl)ccc1Cl ZINC000091461402 193059411 /nfs/dbraw/zinc/05/94/11/193059411.db2.gz AXXSKBVTDPKIIA-UHFFFAOYSA-N 0 0 318.200 2.602 10 0 DFAERN CC(C)c1ccc([C@H](C(=O)OC(C)(C)C)[C@H]([NH3+])C(=O)[O-])cc1 ZINC000091365400 193046309 /nfs/dbraw/zinc/04/63/09/193046309.db2.gz GIQYMKQFMDZLMA-KBPBESRZSA-N 0 0 307.390 2.647 10 0 DFAERN C[C@](O)(CNC(=O)CCc1ccccc1F)Cc1ccsc1 ZINC000618256176 399054202 /nfs/dbraw/zinc/05/42/02/399054202.db2.gz DWJIKBWNAUHMQW-QGZVFWFLSA-N 0 0 321.417 2.930 10 0 DFAERN O=C(c1cc2ccccc2o1)N1CC[C@@H](Oc2cnsn2)C1 ZINC000618256982 399054240 /nfs/dbraw/zinc/05/42/40/399054240.db2.gz NPFJUECLTMVRTK-LLVKDONJSA-N 0 0 315.354 2.578 10 0 DFAERN CN(C)c1cccc(C(=O)NC[C@](C)(O)Cc2ccsc2)c1 ZINC000618257513 399054325 /nfs/dbraw/zinc/05/43/25/399054325.db2.gz YTSACLOEJXTKQE-QGZVFWFLSA-N 0 0 318.442 2.538 10 0 DFAERN Cc1nc2c(c(SCC(=O)NC3CC3)n1)[C@@H](C)[C@@H](C)S2 ZINC000216046798 201477219 /nfs/dbraw/zinc/47/72/19/201477219.db2.gz OHMAQVCLEISLHP-JGVFFNPUSA-N 0 0 309.460 2.753 10 0 DFAERN Cc1nc(CNC(=O)/C=C\c2cnn(-c3ccccc3)c2)cs1 ZINC000606444244 399071841 /nfs/dbraw/zinc/07/18/41/399071841.db2.gz HRYWRRJDCJTCLN-FPLPWBNLSA-N 0 0 324.409 2.967 10 0 DFAERN COc1cccc(-c2c[nH]cc2C(=O)N=c2sccn2C)c1 ZINC000606444078 399071889 /nfs/dbraw/zinc/07/18/89/399071889.db2.gz HNIOSTLDIBLCMQ-UHFFFAOYSA-N 0 0 313.382 2.831 10 0 DFAERN O=C(NCc1cccnc1)N1CC2(CCOCC2)c2ccccc21 ZINC000190253251 284009446 /nfs/dbraw/zinc/00/94/46/284009446.db2.gz DFFSENIPAOIRDR-UHFFFAOYSA-N 0 0 323.396 2.860 10 0 DFAERN COc1ccc(NC(=O)[C@@H]2Cc3ccccc3S2)cc1N ZINC000092231747 193177623 /nfs/dbraw/zinc/17/76/23/193177623.db2.gz FCYUOXQWUUTVLF-HNNXBMFYSA-N 0 0 300.383 2.933 10 0 DFAERN CCOC(=O)Nc1cc(Cl)c2nnn([Si](C)(C)C)c2n1 ZINC000255992642 202917486 /nfs/dbraw/zinc/91/74/86/202917486.db2.gz ONMSSQYEHYFEKE-UHFFFAOYSA-N 0 0 313.821 2.731 10 0 DFAERN Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCNC[C@H]1c1cccnc1 ZINC000261896622 203146147 /nfs/dbraw/zinc/14/61/47/203146147.db2.gz GDZDUSVXILUWNN-FHWLQOOXSA-N 0 0 321.424 2.667 10 0 DFAERN C[C@@H](OC[C@H]1CO1)c1ccccc1I ZINC000059570065 399110650 /nfs/dbraw/zinc/11/06/50/399110650.db2.gz OCUIFHLIJPTHGK-BDAKNGLRSA-N 0 0 304.127 2.768 10 0 DFAERN C[C@H](NC(=O)c1ccc(Br)cc1N)c1ccccn1 ZINC000094042519 193340642 /nfs/dbraw/zinc/34/06/42/193340642.db2.gz LWOOXRGIXPZVTM-VIFPVBQESA-N 0 0 320.190 2.917 10 0 DFAERN O=C(c1cccc(C(F)(F)F)c1F)N1CCCC[C@@H]1CO ZINC000094599707 193382890 /nfs/dbraw/zinc/38/28/90/193382890.db2.gz BIQVAUYIEYRXHE-SECBINFHSA-N 0 0 305.271 2.832 10 0 DFAERN FC(F)(F)NCc1ccccc1I ZINC000095077040 193417161 /nfs/dbraw/zinc/41/71/61/193417161.db2.gz ODUHRNMRJHCREX-UHFFFAOYSA-N 0 0 301.049 2.901 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](C[S@](=O)c2nccs2)C1 ZINC000095084373 193418885 /nfs/dbraw/zinc/41/88/85/193418885.db2.gz QOCFGAUSCNOVRI-WVDJIFEKSA-N 0 0 316.448 2.508 10 0 DFAERN CC(C)(C)OC(=O)N1CCN(c2ccc3n[nH]cc3c2)CC1 ZINC000095830890 193448718 /nfs/dbraw/zinc/44/87/18/193448718.db2.gz LMSIREGFEVCERC-UHFFFAOYSA-N 0 0 302.378 2.620 10 0 DFAERN COC(=O)c1cc2ccc(Cl)nc2n1CC(=O)OC(C)(C)C ZINC000095937066 193451391 /nfs/dbraw/zinc/45/13/91/193451391.db2.gz UIWTYFICRXSIFB-UHFFFAOYSA-N 0 0 324.764 2.818 10 0 DFAERN O=C1c2sc(COc3ccccc3)nc2CCN1C1CC1 ZINC000096283915 193609610 /nfs/dbraw/zinc/60/96/10/193609610.db2.gz XXVICTWJFBFLSE-UHFFFAOYSA-N 0 0 300.383 2.883 10 0 DFAERN COCCNC(=O)c1ccnc(C23CC4CC(CC(C4)C2)C3)c1 ZINC000008468991 181557757 /nfs/dbraw/zinc/55/77/57/181557757.db2.gz ZMUVTOPHQHAHGG-UHFFFAOYSA-N 0 0 314.429 2.926 10 0 DFAERN CCc1cccc2s/c(=N\C(=O)c3cc(C)n(C)n3)n(C)c21 ZINC000009002309 181596816 /nfs/dbraw/zinc/59/68/16/181596816.db2.gz AAFWJEFZRVBTNN-MSUUIHNZSA-N 0 0 314.414 2.585 10 0 DFAERN CCCCC(=O)NC(=S)Nc1cccc(OCCOC)c1 ZINC000010011035 181652989 /nfs/dbraw/zinc/65/29/89/181652989.db2.gz MFEBWYIFOFWZOG-UHFFFAOYSA-N 0 0 310.419 2.715 10 0 DFAERN Cc1ccc(N2C[C@@H](C(=O)Nc3cccc(C)n3)CC2=O)c(C)c1 ZINC000010342520 181667558 /nfs/dbraw/zinc/66/75/58/181667558.db2.gz MHCVYBWGRRDNPO-HNNXBMFYSA-N 0 0 323.396 2.998 10 0 DFAERN CCCCOc1ccc(C(=O)NC(=S)NCCCOC)cc1 ZINC000010278227 181663275 /nfs/dbraw/zinc/66/32/75/181663275.db2.gz UJDGMOIGGXEIHO-UHFFFAOYSA-N 0 0 324.446 2.506 10 0 DFAERN COc1cccc(-c2cnnc(N[C@H](C)Cc3cccnc3)n2)c1 ZINC000012206730 181740343 /nfs/dbraw/zinc/74/03/43/181740343.db2.gz KMASIYJSDVLIOR-CYBMUJFWSA-N 0 0 321.384 2.985 10 0 DFAERN Cc1cc(C(=O)/N=c2/sc3cc(C)c(C)cc3n2C)on1 ZINC000012634490 181784727 /nfs/dbraw/zinc/78/47/27/181784727.db2.gz NTSSULIHOYNQMV-FOCLMDBBSA-N 0 0 301.371 2.894 10 0 DFAERN Cc1ccc([C@@H](C)NS(=O)(=O)c2cccc([C@@H](C)O)c2)o1 ZINC000012869120 181805189 /nfs/dbraw/zinc/80/51/89/181805189.db2.gz JUHJOSPJXJBBCV-VXGBXAGGSA-N 0 0 309.387 2.681 10 0 DFAERN O=C(c1cscn1)c1ccc(I)cc1 ZINC000062354399 399169352 /nfs/dbraw/zinc/16/93/52/399169352.db2.gz KNPKEWJYECHXCK-UHFFFAOYSA-N 0 0 315.135 2.979 10 0 DFAERN COC1=C(c2ccccc2)C(=O)O/C1=C1\c2ccccc2OC1=O ZINC000013382762 181847530 /nfs/dbraw/zinc/84/75/30/181847530.db2.gz ZELGBELYWRSUSX-BMRADRMJSA-N 0 0 320.300 2.931 10 0 DFAERN CS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccccc2)cc1 ZINC000013803940 181899156 /nfs/dbraw/zinc/89/91/56/181899156.db2.gz ARBNKJFPDYRWBW-UHFFFAOYSA-N 0 0 315.350 2.501 10 0 DFAERN CCOC(=O)CNC(=S)Nc1cc(Cl)cc(Cl)c1 ZINC000013819844 181901739 /nfs/dbraw/zinc/90/17/39/181901739.db2.gz WRFCSAZGMAEHFS-UHFFFAOYSA-N 0 0 307.202 2.843 10 0 DFAERN CC(C)C(=O)NC(=S)Nc1ccc(C(=O)NC(C)(C)C)cc1 ZINC000014836948 181972619 /nfs/dbraw/zinc/97/26/19/181972619.db2.gz DJKMUQJGXQFLHO-UHFFFAOYSA-N 0 0 321.446 2.684 10 0 DFAERN CCC(CC)NC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2C)C1 ZINC000015465990 182004307 /nfs/dbraw/zinc/00/43/07/182004307.db2.gz XDKFPRKLTKVPME-AWEZNQCLSA-N 0 0 302.418 2.961 10 0 DFAERN CCc1ccccc1N[C@@H]1CC(=O)N(c2cccc(O)c2)C1=O ZINC000016901405 182063264 /nfs/dbraw/zinc/06/32/64/182063264.db2.gz ISLUNVPGAJGSPL-MRXNPFEDSA-N 0 0 310.353 2.699 10 0 DFAERN CCOc1ccccc1/C=C/C(=O)Nc1ccccc1C(N)=O ZINC000017482116 182084747 /nfs/dbraw/zinc/08/47/47/182084747.db2.gz VXDITBNQIOKYHF-VAWYXSNFSA-N 0 0 310.353 2.836 10 0 DFAERN NC(=S)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 ZINC000019233409 182110810 /nfs/dbraw/zinc/11/08/10/182110810.db2.gz RBYAHBKFJDRBJL-UHFFFAOYSA-N 0 0 320.801 2.992 10 0 DFAERN COc1ccc(Cl)cc1NC(=O)COc1ccccc1N ZINC000019981693 182172968 /nfs/dbraw/zinc/17/29/68/182172968.db2.gz NESPCGQJROACCA-UHFFFAOYSA-N 0 0 306.749 2.948 10 0 DFAERN C[C@H](Nc1ccc(S(N)(=O)=O)cc1)c1cc(F)ccc1F ZINC000019979092 182173283 /nfs/dbraw/zinc/17/32/83/182173283.db2.gz AQRAOXFMRNGKRE-VIFPVBQESA-N 0 0 312.341 2.785 10 0 DFAERN CCOC(=O)[C@H](CC)n1c(C)nc2sc(C)c(C)c2c1=O ZINC000019990746 182174519 /nfs/dbraw/zinc/17/45/19/182174519.db2.gz SLZFFRAVJABYTC-NSHDSACASA-N 0 0 308.403 2.897 10 0 DFAERN CCNC(=O)NC(=O)[C@H](C)Nc1cccc(Cl)c1Cl ZINC000020301172 182204435 /nfs/dbraw/zinc/20/44/35/182204435.db2.gz WILDWIJBUYYULO-ZETCQYMHSA-N 0 0 304.177 2.640 10 0 DFAERN CCNC(=O)NC(=O)[C@@H](C)Nc1ccc(Cl)c(Cl)c1 ZINC000020307581 182205060 /nfs/dbraw/zinc/20/50/60/182205060.db2.gz RSORWRJPXXIPOI-SSDOTTSWSA-N 0 0 304.177 2.640 10 0 DFAERN Cc1c(C(=O)OC(C)C)sc2nc(C)nc(NC[C@H](C)O)c12 ZINC000020325948 182207748 /nfs/dbraw/zinc/20/77/48/182207748.db2.gz OAZPCDKJSHDWTG-QMMMGPOBSA-N 0 0 323.418 2.666 10 0 DFAERN CCC(CC)C(=O)Nc1sc2c(c1C(=O)[O-])CC[N@@H+](C)C2 ZINC000020335281 182209200 /nfs/dbraw/zinc/20/92/00/182209200.db2.gz ZKKCJEVPAHZCLH-UHFFFAOYSA-N 0 0 310.419 2.809 10 0 DFAERN COc1ccc(NC(=O)c2cc(OC)cc(OC)c2)c(N)c1 ZINC000020343423 182209860 /nfs/dbraw/zinc/20/98/60/182209860.db2.gz LFAWBHPCJSQMBQ-UHFFFAOYSA-N 0 0 302.330 2.547 10 0 DFAERN Cc1cc2ncn(C(=O)[C@H]3CC(=O)N(C(C)(C)C)C3)c2cc1C ZINC000020356923 182211058 /nfs/dbraw/zinc/21/10/58/182211058.db2.gz CKWYAQWGBBXIFX-ZDUSSCGKSA-N 0 0 313.401 2.940 10 0 DFAERN COCCCNC(=O)[C@H](C)Nc1cccc(Cl)c1Cl ZINC000020368127 182212531 /nfs/dbraw/zinc/21/25/31/182212531.db2.gz JGPGKEWPUWZZMQ-VIFPVBQESA-N 0 0 305.205 2.947 10 0 DFAERN CCCN(CCC)c1ccc(NC(=O)CCC(=O)OC)cn1 ZINC000020371930 182212636 /nfs/dbraw/zinc/21/26/36/182212636.db2.gz PEVMFSHTDVNAEL-UHFFFAOYSA-N 0 0 307.394 2.600 10 0 DFAERN COc1cc(N)ccc1NC(=O)c1cncc(Br)c1 ZINC000020480823 182222705 /nfs/dbraw/zinc/22/27/05/182222705.db2.gz SFPFWJXPEOLVPY-UHFFFAOYSA-N 0 0 322.162 2.687 10 0 DFAERN C[C@@H](Nc1c(Cl)cc(Cl)cc1Cl)C(=O)NC(N)=O ZINC000020505313 182225581 /nfs/dbraw/zinc/22/55/81/182225581.db2.gz XBCRSVSRXSRWGF-SCSAIBSYSA-N 0 0 310.568 2.642 10 0 DFAERN COc1ccc([C@H]([NH3+])CCCC(=O)[O-])cc1Br ZINC000020522312 182227020 /nfs/dbraw/zinc/22/70/20/182227020.db2.gz YQBRSXQENGUGIJ-SNVBAGLBSA-N 0 0 302.168 2.712 10 0 DFAERN C[C@H](Nc1cccc(S(N)(=O)=O)c1)c1c(F)cccc1F ZINC000020550559 182230205 /nfs/dbraw/zinc/23/02/05/182230205.db2.gz VYURLIZOWBPUIV-VIFPVBQESA-N 0 0 312.341 2.785 10 0 DFAERN S=C1N=NC(c2ccc(I)cc2)O1 ZINC000020584076 182234932 /nfs/dbraw/zinc/23/49/32/182234932.db2.gz FSRNSODMVRQPPI-UHFFFAOYSA-N 0 0 304.112 2.630 10 0 DFAERN CC(C)(C)OC(=O)NC[C@H]1CC(c2ccc(F)c(F)c2)=NO1 ZINC000097758690 193754577 /nfs/dbraw/zinc/75/45/77/193754577.db2.gz ZWLGQTOBOGAXPZ-SNVBAGLBSA-N 0 0 312.316 2.983 10 0 DFAERN CC1(C(=O)NCc2ccccc2)CCN(C(=O)C2CCC2)CC1 ZINC000021153171 182267119 /nfs/dbraw/zinc/26/71/19/182267119.db2.gz QPAKISYQJGBLHX-UHFFFAOYSA-N 0 0 314.429 2.732 10 0 DFAERN Cc1ccc([C@@H](C)NS(=O)(=O)c2ccc(Cl)nc2)o1 ZINC000021188233 182269019 /nfs/dbraw/zinc/26/90/19/182269019.db2.gz YCJXRJWQYWETRB-SECBINFHSA-N 0 0 300.767 2.676 10 0 DFAERN Cc1ccc(N[C@@H](C)c2ccccc2F)cc1S(N)(=O)=O ZINC000021789081 182289119 /nfs/dbraw/zinc/28/91/19/182289119.db2.gz RZVSGMXLIZVGNX-NSHDSACASA-N 0 0 308.378 2.955 10 0 DFAERN C[C@@H](N[C@H]1CCS(=O)(=O)C1)c1cc(Cl)ccc1Cl ZINC000021812804 182293047 /nfs/dbraw/zinc/29/30/47/182293047.db2.gz HTBRJGWTBGAOMU-SCZZXKLOSA-N 0 0 308.230 2.831 10 0 DFAERN COc1cc(Br)c(OC)c(C(=O)NC(C)C)c1 ZINC000022461313 182322087 /nfs/dbraw/zinc/32/20/87/182322087.db2.gz KOJSCQXYHASDBM-UHFFFAOYSA-N 0 0 302.168 2.605 10 0 DFAERN COc1ccc(NC(=O)c2cnn(-c3ccccc3)n2)cc1OC ZINC000023131461 182349783 /nfs/dbraw/zinc/34/97/83/182349783.db2.gz CTGHWTNQMCEQPF-UHFFFAOYSA-N 0 0 324.340 2.537 10 0 DFAERN CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)nc1 ZINC000023863417 182368797 /nfs/dbraw/zinc/36/87/97/182368797.db2.gz MPRCAPRTVLKLDO-UHFFFAOYSA-N 0 0 314.769 2.695 10 0 DFAERN O[C@@H](CC[C@H](O)CNc1ccccc1)CNc1ccccc1 ZINC000065740602 399250969 /nfs/dbraw/zinc/25/09/69/399250969.db2.gz OGUCWXCWGMNSFU-ROUUACIJSA-N 0 0 300.402 2.713 10 0 DFAERN O[C@H](CC[C@H](O)CNc1ccccc1)CNc1ccccc1 ZINC000065740599 399250988 /nfs/dbraw/zinc/25/09/88/399250988.db2.gz OGUCWXCWGMNSFU-HDICACEKSA-N 0 0 300.402 2.713 10 0 DFAERN COC(=O)[C@H]1C[C@@H](Oc2ccccc2Cc2ccccc2)CN1 ZINC000098088815 193784394 /nfs/dbraw/zinc/78/43/94/193784394.db2.gz FUESOXNHAYXNFB-IAGOWNOFSA-N 0 0 311.381 2.560 10 0 DFAERN C[C@@H](C(=O)Nc1cccc(F)c1)n1cc(Br)cn1 ZINC000028224065 182512487 /nfs/dbraw/zinc/51/24/87/182512487.db2.gz AWJJVRHWWMUYIH-QMMMGPOBSA-N 0 0 312.142 2.984 10 0 DFAERN Cc1cc(NC(=O)Cn2nnc3ccccc32)n(C2CCCC2)n1 ZINC000028306347 182520566 /nfs/dbraw/zinc/52/05/66/182520566.db2.gz UAMOGLQQUJMNFS-UHFFFAOYSA-N 0 0 324.388 2.690 10 0 DFAERN C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000035284416 182766626 /nfs/dbraw/zinc/76/66/26/182766626.db2.gz FNICIUSFFWRLFW-JKMQGDIUSA-N 0 0 308.462 2.722 10 0 DFAERN CCOC(=O)[C@](CC)(NC)c1ccc(Br)cc1 ZINC000037458594 182895817 /nfs/dbraw/zinc/89/58/17/182895817.db2.gz HNJGPFIPRHEBDQ-CYBMUJFWSA-N 0 0 300.196 2.837 10 0 DFAERN Cc1c(Cl)cccc1N1CC[C@H](C(=O)N2CCCC2)C1=O ZINC000037573763 182909498 /nfs/dbraw/zinc/90/94/98/182909498.db2.gz XOQDUJOCSCHAPF-GFCCVEGCSA-N 0 0 306.793 2.624 10 0 DFAERN CCn1cc(Br)cc1C(=O)N(C)c1ccccn1 ZINC000037843088 182930743 /nfs/dbraw/zinc/93/07/43/182930743.db2.gz GWVQBFDKLOTCOL-UHFFFAOYSA-N 0 0 308.179 2.942 10 0 DFAERN CC(C)(C)c1ccc([C@@](C)(NCC(F)(F)F)C(N)=O)cc1 ZINC000037972774 182945782 /nfs/dbraw/zinc/94/57/82/182945782.db2.gz MMJDMIFTPVFRRL-CQSZACIVSA-N 0 0 302.340 2.837 10 0 DFAERN C[C@@H](NC(=O)c1ccc(Cl)nc1)c1ccc2c(c1)OCO2 ZINC000037979689 182950456 /nfs/dbraw/zinc/95/04/56/182950456.db2.gz RSYAPMLEVCTTCO-SECBINFHSA-N 0 0 304.733 2.955 10 0 DFAERN Nc1cccc(NC(=O)CCCn2cc(Br)cn2)c1 ZINC000038054039 182983554 /nfs/dbraw/zinc/98/35/54/182983554.db2.gz OHXBQCKHYKVKAE-UHFFFAOYSA-N 0 0 323.194 2.647 10 0 DFAERN COC(=O)c1cc2cc(OC)cc(OC)c2c(OC(C)=O)c1 ZINC000038603532 183003457 /nfs/dbraw/zinc/00/34/57/183003457.db2.gz UGUFVBAFYZCMOE-UHFFFAOYSA-N 0 0 304.298 2.569 10 0 DFAERN COCCn1c(CCCNC(=O)C(C)(C)C)nc2ccccc21 ZINC000040204828 183045696 /nfs/dbraw/zinc/04/56/96/183045696.db2.gz ZNWRZZPEMGOKEB-UHFFFAOYSA-N 0 0 317.433 2.778 10 0 DFAERN CCNC(=O)Cn1c(CCc2ccccc2)nc2ccccc21 ZINC000040300718 183052981 /nfs/dbraw/zinc/05/29/81/183052981.db2.gz MVSRTIDZXOLTQM-UHFFFAOYSA-N 0 0 307.397 2.958 10 0 DFAERN COCC(=O)Nc1cc(C)nc2ccc(C(=O)OC(C)C)cc21 ZINC000040308232 183053496 /nfs/dbraw/zinc/05/34/96/183053496.db2.gz LPNQXDIPRCFPRU-UHFFFAOYSA-N 0 0 316.357 2.693 10 0 DFAERN COc1ccc(OC)c(Nc2ncnc(NC(C)C)c2N)c1 ZINC000040708085 183121360 /nfs/dbraw/zinc/12/13/60/183121360.db2.gz PNPGSNOHKLQYTP-UHFFFAOYSA-N 0 0 303.366 2.640 10 0 DFAERN CCOC(=O)c1ccc(Nc2ncnc(NC(C)C)c2N)cc1 ZINC000040708139 183120829 /nfs/dbraw/zinc/12/08/29/183120829.db2.gz NEHJXFVHKZILQW-UHFFFAOYSA-N 0 0 315.377 2.799 10 0 DFAERN CC(C)Oc1ncnc(Nc2ccc(Br)cn2)c1N ZINC000040779871 183133070 /nfs/dbraw/zinc/13/30/70/183133070.db2.gz SMEYPNUQKWTKRA-UHFFFAOYSA-N 0 0 324.182 2.747 10 0 DFAERN Nc1c(=O)[nH]cnc1Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000040796408 183135281 /nfs/dbraw/zinc/13/52/81/183135281.db2.gz CADGFLFUEQJVCC-UHFFFAOYSA-N 0 0 304.659 2.768 10 0 DFAERN Nc1c(Nc2cccnc2)ncnc1-n1cnc2ccccc21 ZINC000040759900 183130752 /nfs/dbraw/zinc/13/07/52/183130752.db2.gz GGRFEZPRTOQMEL-UHFFFAOYSA-N 0 0 303.329 2.536 10 0 DFAERN Cn1cc(C(=O)NCCc2cccs2)c(=O)c2ccccc21 ZINC000041056979 183160066 /nfs/dbraw/zinc/16/00/66/183160066.db2.gz PIBOZYTVYLXKII-UHFFFAOYSA-N 0 0 312.394 2.573 10 0 DFAERN Cc1cccc(NC(=O)c2cn(C)c3ccc(F)cc3c2=O)n1 ZINC000041056215 183160320 /nfs/dbraw/zinc/16/03/20/183160320.db2.gz HDZHFWCKKXETQL-UHFFFAOYSA-N 0 0 311.316 2.633 10 0 DFAERN COc1ccc(-c2nnnn2-c2cccc(Cl)c2)cc1N ZINC000042014696 183229602 /nfs/dbraw/zinc/22/96/02/183229602.db2.gz SSPWYSSGFTXOGJ-UHFFFAOYSA-N 0 0 301.737 2.574 10 0 DFAERN Ic1ccccc1OCCN1CCCC1 ZINC000042418353 183266705 /nfs/dbraw/zinc/26/67/05/183266705.db2.gz NPDDOIFIYZSEKM-UHFFFAOYSA-N 0 0 317.170 2.766 10 0 DFAERN C[C@@H](CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(N)=S ZINC000042456399 183272989 /nfs/dbraw/zinc/27/29/89/183272989.db2.gz VFPMIDAVUIKJFD-ZETCQYMHSA-N 0 0 305.230 2.988 10 0 DFAERN CCN(CC(F)(F)F)S(=O)(=O)c1sc(Cl)nc1C ZINC000042777039 183307943 /nfs/dbraw/zinc/30/79/43/183307943.db2.gz HLIKBXZCIBSXRT-UHFFFAOYSA-N 0 0 322.761 2.678 10 0 DFAERN O=C1CCCCC(=O)N1Cc1sccc1Br ZINC000043678969 183378878 /nfs/dbraw/zinc/37/88/78/183378878.db2.gz VPYSBIWBZVMOHC-UHFFFAOYSA-N 0 0 302.193 2.940 10 0 DFAERN N[C@@H](c1ccc(F)cc1I)C(F)(F)F ZINC000072196113 295295956 /nfs/dbraw/zinc/29/59/56/295295956.db2.gz DUOHMZASLWJVEP-ZETCQYMHSA-N 0 0 319.039 2.992 10 0 DFAERN Cc1cccc(-n2nc3c(c2-n2cccc2)c(=O)[nH]nc3C)c1C ZINC000049455022 183732096 /nfs/dbraw/zinc/73/20/96/183732096.db2.gz ZUDLWANIOBTHNJ-UHFFFAOYSA-N 0 0 319.368 2.825 10 0 DFAERN COc1ccc(Br)cc1NC(=O)c1cc(N)c[nH]1 ZINC000049562792 183742109 /nfs/dbraw/zinc/74/21/09/183742109.db2.gz ARDMQXLOOSTKSR-UHFFFAOYSA-N 0 0 310.151 2.620 10 0 DFAERN OCc1cc(Br)cnc1OCc1cccs1 ZINC000050043943 183769324 /nfs/dbraw/zinc/76/93/24/183769324.db2.gz SJSMRZFWGMLDIB-UHFFFAOYSA-N 0 0 300.177 2.977 10 0 DFAERN COc1ccc(NC(=O)c2cc(Br)cnc2N)cc1 ZINC000050696780 183800309 /nfs/dbraw/zinc/80/03/09/183800309.db2.gz NTZSYPNVZSSBBV-UHFFFAOYSA-N 0 0 322.162 2.687 10 0 DFAERN COc1ccc(C[C@H](O)Cc2ccncc2)cc1Br ZINC000053134573 183889460 /nfs/dbraw/zinc/88/94/60/183889460.db2.gz CBRWYUWXSZRMKZ-CYBMUJFWSA-N 0 0 322.202 2.999 10 0 DFAERN O=C(CNc1ccc(F)cc1Br)N1CCCC1 ZINC000057336931 184033659 /nfs/dbraw/zinc/03/36/59/184033659.db2.gz MICJIORXHLOHTE-UHFFFAOYSA-N 0 0 301.159 2.623 10 0 DFAERN COc1ccc([C@@H](C)Nc2nc(C(F)(F)F)cc(=O)[nH]2)cc1 ZINC000057342798 184034147 /nfs/dbraw/zinc/03/41/47/184034147.db2.gz HBJPHJOUBQOSJR-MRVPVSSYSA-N 0 0 313.279 2.970 10 0 DFAERN COc1cccc([C@@H](C)Nc2nc(C(F)(F)F)cc(=O)[nH]2)c1 ZINC000057342809 184034190 /nfs/dbraw/zinc/03/41/90/184034190.db2.gz CFRSFZGQFXKQSX-MRVPVSSYSA-N 0 0 313.279 2.970 10 0 DFAERN Nc1cc(C(=O)NCC2CCC2)c(Br)cc1F ZINC000061079654 184161418 /nfs/dbraw/zinc/16/14/18/184161418.db2.gz VDNSBNZYFSJSDV-UHFFFAOYSA-N 0 0 301.159 2.700 10 0 DFAERN COC[C@@H](C)N(C)c1ccc([C@@H](C)O)cc1Br ZINC000061696230 184183283 /nfs/dbraw/zinc/18/32/83/184183283.db2.gz KARNQTPNNAMPRY-NXEZZACHSA-N 0 0 302.212 2.974 10 0 DFAERN CCCN(CCO)c1ccc(C(C)=O)cc1Br ZINC000061693819 184183336 /nfs/dbraw/zinc/18/33/36/184183336.db2.gz ZMMPUDNCCSAIME-UHFFFAOYSA-N 0 0 300.196 2.860 10 0 DFAERN C[C@@H]1CN(CC(=O)c2ccccc2Br)CCCO1 ZINC000061919736 184195805 /nfs/dbraw/zinc/19/58/05/184195805.db2.gz GDHOLSTVIPRTFS-LLVKDONJSA-N 0 0 312.207 2.743 10 0 DFAERN NC(=S)[C@@H]1CCC[C@H]1NC(=O)c1c(F)cccc1Cl ZINC000061885715 184192143 /nfs/dbraw/zinc/19/21/43/184192143.db2.gz WGIADCYRXREFJY-GMSGAONNSA-N 0 0 300.786 2.664 10 0 DFAERN Nc1cnccc1NC(=O)c1ccc(Br)c(F)c1 ZINC000062725641 184250511 /nfs/dbraw/zinc/25/05/11/184250511.db2.gz RZFDHFSOZOZLBI-UHFFFAOYSA-N 0 0 310.126 2.818 10 0 DFAERN CCCn1nc(C)c(-c2nc3c([nH]2)C(=O)NCC(C)(C)C3)c1C ZINC000065393717 184334529 /nfs/dbraw/zinc/33/45/29/184334529.db2.gz YRJNXVKPQXFKQH-UHFFFAOYSA-N 0 0 315.421 2.612 10 0 DFAERN CC[C@@H](C)NC(=O)c1c(C)sc2c1ncn(C1CC1)c2=O ZINC000065297461 184323808 /nfs/dbraw/zinc/32/38/08/184323808.db2.gz IHHDYEUEOAMYER-MRVPVSSYSA-N 0 0 305.403 2.630 10 0 DFAERN CCCOc1ccccc1[C@@H]1CC(=O)NCc2nc(N)sc21 ZINC000065431518 184343965 /nfs/dbraw/zinc/34/39/65/184343965.db2.gz OLVGBKSYZXQULO-NSHDSACASA-N 0 0 317.414 2.666 10 0 DFAERN CC(C)NC(=O)c1ccc(NC(=O)CNc2ccccc2)cc1 ZINC000066193118 184395935 /nfs/dbraw/zinc/39/59/35/184395935.db2.gz SCTJTUHZJZYTEB-UHFFFAOYSA-N 0 0 311.385 2.875 10 0 DFAERN CN(C(=O)OC(C)(C)C)c1cccc([C@@H]2CCN(C(N)=O)C2)c1 ZINC000616611502 399489371 /nfs/dbraw/zinc/48/93/71/399489371.db2.gz FVUXYGSJLFYYJJ-CYBMUJFWSA-N 0 0 319.405 2.926 10 0 DFAERN CC(C)(C)OC(=O)Nc1cccc([C@@H]2CCN(C(N)=O)C2)c1 ZINC000616611958 399489397 /nfs/dbraw/zinc/48/93/97/399489397.db2.gz IRFVMLPPJSDVMZ-GFCCVEGCSA-N 0 0 305.378 2.902 10 0 DFAERN CNc1ccccc1[C@H]1CCN(S(=O)(=O)c2ccccc2)C1 ZINC000616611038 399489519 /nfs/dbraw/zinc/48/95/19/399489519.db2.gz IWBKGIVVGZMECZ-AWEZNQCLSA-N 0 0 316.426 2.907 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CC[C@H](CCO)c2ccccc21 ZINC000616589825 399487293 /nfs/dbraw/zinc/48/72/93/399487293.db2.gz WCQHWIMRILWSGF-CQSZACIVSA-N 0 0 320.433 2.887 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@@H](c2ccccc2CCO)CC1 ZINC000616593624 399487662 /nfs/dbraw/zinc/48/76/62/399487662.db2.gz KTHRYAOQVPWCBW-MRXNPFEDSA-N 0 0 321.417 2.920 10 0 DFAERN CS(=O)(=O)N1c2ccccc2CC[C@H]1c1ccccc1N ZINC000616593602 399487666 /nfs/dbraw/zinc/48/76/66/399487666.db2.gz FGNSKDROCSVQIF-INIZCTEOSA-N 0 0 302.399 2.722 10 0 DFAERN CCOC(=O)N1CCO[C@H](c2ccc3nnccc3c2)CC1 ZINC000616593620 399487817 /nfs/dbraw/zinc/48/78/17/399487817.db2.gz KNGSIPPJRCPNMZ-HNNXBMFYSA-N 0 0 301.346 2.550 10 0 DFAERN COC(=O)N1CC[C@H](c2ccc(C(N)=O)cc2)c2ccccc21 ZINC000616590623 399488010 /nfs/dbraw/zinc/48/80/10/399488010.db2.gz ZUXXLZLJYDAJSM-CQSZACIVSA-N 0 0 310.353 2.894 10 0 DFAERN CCOC(=O)N1CCCOC[C@@H]1c1cccc(NC(C)=O)c1 ZINC000616599999 399488336 /nfs/dbraw/zinc/48/83/36/399488336.db2.gz WJPXNNALTVKQNF-OAHLLOKOSA-N 0 0 306.362 2.565 10 0 DFAERN CS(=O)(=O)N1CCC[C@@H](c2cncc3ccccc32)CC1 ZINC000616603453 399488753 /nfs/dbraw/zinc/48/87/53/399488753.db2.gz WVPHCAIKVUOQFC-CYBMUJFWSA-N 0 0 304.415 2.764 10 0 DFAERN Nc1ccccc1[C@@H]1CCCN1S(=O)(=O)c1ccccc1 ZINC000616609900 399489069 /nfs/dbraw/zinc/48/90/69/399489069.db2.gz IVYMCJUJRQSXQG-INIZCTEOSA-N 0 0 302.399 2.795 10 0 DFAERN CS(=O)(=O)N1CCCCC[C@H]1c1cnnc2ccccc21 ZINC000616626291 399491804 /nfs/dbraw/zinc/49/18/04/399491804.db2.gz BZCSDMAYGQONPI-HNNXBMFYSA-N 0 0 305.403 2.507 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCC[C@@H]1OC(F)(F)F ZINC000616614695 399489983 /nfs/dbraw/zinc/48/99/83/399489983.db2.gz JXUPMLCXUKVFPV-JTQLQIEISA-N 0 0 312.332 2.860 10 0 DFAERN CC(=O)Nc1ccc([C@@H]2CCCCCN2S(C)(=O)=O)cc1 ZINC000616623975 399490712 /nfs/dbraw/zinc/49/07/12/399490712.db2.gz QPFJMQLZMZJDPT-HNNXBMFYSA-N 0 0 310.419 2.522 10 0 DFAERN CCOC(=O)N1CCCCC[C@@H]1S(=O)(=O)c1ccccc1 ZINC000616622740 399490735 /nfs/dbraw/zinc/49/07/35/399490735.db2.gz PXXVEANXZZHXHK-AWEZNQCLSA-N 0 0 311.403 2.819 10 0 DFAERN CC(C)(C)OC(=O)N1CCN[C@@H](c2cccc3nnccc32)C1 ZINC000616633103 399492430 /nfs/dbraw/zinc/49/24/30/399492430.db2.gz ISVPQEGNCOXNKO-OAHLLOKOSA-N 0 0 314.389 2.511 10 0 DFAERN Nc1ccc([C@H]2CCCN2S(=O)(=O)c2ccccc2)cc1 ZINC000616634469 399492511 /nfs/dbraw/zinc/49/25/11/399492511.db2.gz ZIUICXFUXAAOEC-MRXNPFEDSA-N 0 0 302.399 2.795 10 0 DFAERN CS(=O)(=O)N1CCC[C@H](c2ccnc3ccccc32)CC1 ZINC000616631366 399492929 /nfs/dbraw/zinc/49/29/29/399492929.db2.gz ZDKPJOUVPDLXIG-ZDUSSCGKSA-N 0 0 304.415 2.764 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCC[C@@H](c2cocn2)C1 ZINC000616631317 399493125 /nfs/dbraw/zinc/49/31/25/399493125.db2.gz WTFYWPHQWWWXTH-CYBMUJFWSA-N 0 0 306.387 2.633 10 0 DFAERN CC(C)(C)OC(=O)N1CCOCC[C@@H]1c1ccc(CCO)cc1 ZINC000616658897 399495596 /nfs/dbraw/zinc/49/55/96/399495596.db2.gz MHTGGTQQHSXABT-MRXNPFEDSA-N 0 0 321.417 2.920 10 0 DFAERN CC(=O)[C@@H]1Cc2ccccc2N(S(=O)(=O)c2ccccc2)C1 ZINC000616671622 399496635 /nfs/dbraw/zinc/49/66/35/399496635.db2.gz BAICUVRSEBGRIH-OAHLLOKOSA-N 0 0 315.394 2.643 10 0 DFAERN OCCN1C[C@@H](c2ccc3ccnnc3c2)Cc2ccccc21 ZINC000616673387 399497147 /nfs/dbraw/zinc/49/71/47/399497147.db2.gz XMVGILFVVQGFPA-KRWDZBQOSA-N 0 0 305.381 2.768 10 0 DFAERN NS(=O)(=O)N1c2ccccc2NC[C@H]1c1ccc(Cl)cc1 ZINC000616682843 399498136 /nfs/dbraw/zinc/49/81/36/399498136.db2.gz CXQIPADVABTMAP-AWEZNQCLSA-N 0 0 323.805 2.517 10 0 DFAERN COc1cccc([C@@H]2CNc3ccccc3N2S(C)(=O)=O)c1 ZINC000616686625 399498790 /nfs/dbraw/zinc/49/87/90/399498790.db2.gz LATCGTLULBDBRX-INIZCTEOSA-N 0 0 318.398 2.628 10 0 DFAERN CCOC(=O)c1cccc([C@@H]2COCCCN2C(=O)OCC)c1 ZINC000616649077 399494508 /nfs/dbraw/zinc/49/45/08/399494508.db2.gz KHZISKVIEZMWHN-HNNXBMFYSA-N 0 0 321.373 2.783 10 0 DFAERN CCOC(=O)N1CCCO[C@H](c2cccc3ccnnc32)C1 ZINC000616650952 399494539 /nfs/dbraw/zinc/49/45/39/399494539.db2.gz JNZGFANLSJFYAA-AWEZNQCLSA-N 0 0 301.346 2.550 10 0 DFAERN CC(C)(C)OC(=O)N1C[C@H](c2cn[nH]n2)Nc2ccccc21 ZINC000616685152 399498980 /nfs/dbraw/zinc/49/89/80/399498980.db2.gz PUGBBNSIAPTUBZ-GFCCVEGCSA-N 0 0 301.350 2.713 10 0 DFAERN COC(=O)N1C[C@H](c2ccccc2CCO)Nc2ccccc21 ZINC000616685118 399499042 /nfs/dbraw/zinc/49/90/42/399499042.db2.gz OVEVINPVRVACSP-MRXNPFEDSA-N 0 0 312.369 2.961 10 0 DFAERN CC(=O)Nc1cccc([C@H]2Cc3ccccc3N(C(N)=O)C2)c1 ZINC000616690402 399499457 /nfs/dbraw/zinc/49/94/57/399499457.db2.gz PSDGBAPCXRXLNV-HNNXBMFYSA-N 0 0 309.369 2.870 10 0 DFAERN O=C1CN(C2CCCC2)C(=O)N1Cc1csc(C2CC2)n1 ZINC000120661058 195210984 /nfs/dbraw/zinc/21/09/84/195210984.db2.gz YDVRYYSFRDAQOS-UHFFFAOYSA-N 0 0 305.403 2.727 10 0 DFAERN O=C(c1csc(C2CC2)n1)N1CC[C@H](Oc2ccncc2)C1 ZINC000120851296 195250130 /nfs/dbraw/zinc/25/01/30/195250130.db2.gz VLIRHHAVCNTQRB-ZDUSSCGKSA-N 0 0 315.398 2.709 10 0 DFAERN Cc1ccc(N2CCC(NC(=O)N[C@@H]3C=CCCC3)CC2)nc1 ZINC000151968901 196753335 /nfs/dbraw/zinc/75/33/35/196753335.db2.gz UFCKPMHXQIEXKX-OAHLLOKOSA-N 0 0 314.433 2.767 10 0 DFAERN Fc1cccnc1O[C@@H]1CN(Cc2ccoc2)[C@@H]2CCCO[C@@H]12 ZINC000503717620 257210059 /nfs/dbraw/zinc/21/00/59/257210059.db2.gz SREZYDXVQIGGHI-BZUAXINKSA-N 0 0 318.348 2.625 10 0 DFAERN C[C@@H](NC(=O)Cc1ccc2c(c1)OCC2)c1nc2ccccc2[nH]1 ZINC000334162487 257262479 /nfs/dbraw/zinc/26/24/79/257262479.db2.gz VGDJZXLGUYAXIA-GFCCVEGCSA-N 0 0 321.380 2.918 10 0 DFAERN COC(=O)[C@H](NC(=O)CCn1ccc2c1cccc2C)C(C)C ZINC000334161675 257262657 /nfs/dbraw/zinc/26/26/57/257262657.db2.gz GUHSBBDIORRNDC-QGZVFWFLSA-N 0 0 316.401 2.654 10 0 DFAERN O=C(c1ccc2cc[nH]c2c1)N1CC[C@H](Nc2cccnc2)C1 ZINC000097942279 542558381 /nfs/dbraw/zinc/55/83/81/542558381.db2.gz DLPKHRYBEGPVDO-INIZCTEOSA-N 0 0 306.369 2.890 10 0 DFAERN Cc1ccc(C(=O)N(C)CC2CC(O)C2)cc1Br ZINC000121823600 195354971 /nfs/dbraw/zinc/35/49/71/195354971.db2.gz BRUPIOWEYHUOPN-UHFFFAOYSA-N 0 0 312.207 2.600 10 0 DFAERN C[C@H](C(=O)NCc1cccs1)N1CCCc2c(N)cccc21 ZINC000261911290 146300238 /nfs/dbraw/zinc/30/02/38/146300238.db2.gz YHTJSVDFTBFDHC-GFCCVEGCSA-N 0 0 315.442 2.788 10 0 DFAERN C[C@H]1C[C@H](C)CN(C(=O)CN2CCCc3c(N)cccc32)C1 ZINC000261919559 146301607 /nfs/dbraw/zinc/30/16/07/146301607.db2.gz HSDQCQUTMOWVPT-KBPBESRZSA-N 0 0 301.434 2.526 10 0 DFAERN Cc1cc(C)c(C(=O)N2CCNC[C@H]2c2cccc(F)c2)[nH]1 ZINC000261925467 146303246 /nfs/dbraw/zinc/30/32/46/146303246.db2.gz IZDGXAMSSWFGFJ-HNNXBMFYSA-N 0 0 301.365 2.557 10 0 DFAERN COc1ccc([C@@H](C)[N@H+](C)[C@H](C)C(=O)[O-])c(Br)c1 ZINC000263402303 146468575 /nfs/dbraw/zinc/46/85/75/146468575.db2.gz INGWKGMSMWIDCY-RKDXNWHRSA-N 0 0 316.195 2.924 10 0 DFAERN CCCC1(O)CCN(C(=O)c2cccc([C@@H]3CCOC3)c2)CC1 ZINC000360307405 158459246 /nfs/dbraw/zinc/45/92/46/158459246.db2.gz KHLCFZXOZXXZLF-QGZVFWFLSA-N 0 0 317.429 2.958 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@]2(C1)C(=O)Nc1cccc(F)c12 ZINC000299889247 262516528 /nfs/dbraw/zinc/51/65/28/262516528.db2.gz GLSUJABFOFRRPT-MRXNPFEDSA-N 0 0 306.337 2.656 10 0 DFAERN CC(C)CCN1C[C@@H](C(=O)NCc2ccccc2Cl)CC1=O ZINC000000219164 425546421 /nfs/dbraw/zinc/54/64/21/425546421.db2.gz TZXFETKILFQISW-AWEZNQCLSA-N 0 0 322.836 2.851 10 0 DFAERN O=C(Nc1ccc2[nH]c(=O)oc2c1)c1cccc2ncccc21 ZINC000000413112 425558500 /nfs/dbraw/zinc/55/85/00/425558500.db2.gz LMILUJLTXXOSOR-UHFFFAOYSA-N 0 0 305.293 2.922 10 0 DFAERN CCCCN1C(=O)C(=Cc2cnc3ccccc3n2)NC1=S ZINC000002748001 425599725 /nfs/dbraw/zinc/59/97/25/425599725.db2.gz BQIKCCPAFAZEIA-NTEUORMPSA-N 0 0 312.398 2.899 10 0 DFAERN CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CC[C@H](C)CC3 ZINC000004101551 425616210 /nfs/dbraw/zinc/61/62/10/425616210.db2.gz YMDMAOJFSHFBBN-SECBINFHSA-N 0 0 320.414 2.916 10 0 DFAERN Cc1ccccc1[C@@H](C)NC1=NS(=O)(=O)c2ccccc21 ZINC000009962264 425696473 /nfs/dbraw/zinc/69/64/73/425696473.db2.gz VHZOHAICEAFPNF-GFCCVEGCSA-N 0 0 300.383 2.795 10 0 DFAERN COC(=O)c1cccc(NC(=O)c2cn3c(cccc3C)n2)c1 ZINC000014788323 425774027 /nfs/dbraw/zinc/77/40/27/425774027.db2.gz IEYWTIMPHMRHFI-UHFFFAOYSA-N 0 0 309.325 2.682 10 0 DFAERN COC(=O)CCCCCCC[C@@H](O)[C@H](O)CCCCCCO ZINC000014810855 425774411 /nfs/dbraw/zinc/77/44/11/425774411.db2.gz RPJKCXYNOLKCID-HZPDHXFCSA-N 0 0 318.454 2.555 10 0 DFAERN CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccc(F)c(F)c1 ZINC000013473535 425754866 /nfs/dbraw/zinc/75/48/66/425754866.db2.gz CFLBYBUTZHUPDT-BXUZGUMPSA-N 0 0 303.374 2.929 10 0 DFAERN O=C1C[C@@H](CN2CCN(c3ccccn3)CC2)c2ccccc21 ZINC000013471604 425755350 /nfs/dbraw/zinc/75/53/50/425755350.db2.gz WFNOTNPRCDADTF-HNNXBMFYSA-N 0 0 307.397 2.574 10 0 DFAERN COc1cc2c(cc1OC)C(c1ccccc1)N=NC(=S)C2 ZINC000013555775 425756413 /nfs/dbraw/zinc/75/64/13/425756413.db2.gz KBBMVPSMJSORMI-UHFFFAOYSA-N 0 0 312.394 2.929 10 0 DFAERN COc1cccc(OC)c1CCNC(=S)Nc1nccs1 ZINC000013744869 425760920 /nfs/dbraw/zinc/76/09/20/425760920.db2.gz OBGZKGVRMQHLEJ-UHFFFAOYSA-N 0 0 323.443 2.689 10 0 DFAERN CCN(CC)c1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 ZINC000027523707 425816658 /nfs/dbraw/zinc/81/66/58/425816658.db2.gz RPJZLSHJWIFXHY-UHFFFAOYSA-N 0 0 304.415 2.948 10 0 DFAERN NC(=O)C[S@](=O)Cc1ccccc1-c1ccc(Cl)cc1 ZINC000036485754 425845881 /nfs/dbraw/zinc/84/58/81/425845881.db2.gz NGKMIRWLVJBBBI-FQEVSTJZSA-N 0 0 307.802 2.741 10 0 DFAERN Cc1ccc(N2CC[C@H](C(=O)NCC(C)C)C2=O)c(Cl)c1 ZINC000037571411 425848521 /nfs/dbraw/zinc/84/85/21/425848521.db2.gz PIFNITHXZKGLOQ-GFCCVEGCSA-N 0 0 308.809 2.774 10 0 DFAERN CC[C@@H](C)NC(=O)[C@H]1CCN(c2ccc(Cl)cc2C)C1=O ZINC000037573784 425848551 /nfs/dbraw/zinc/84/85/51/425848551.db2.gz LFPNEPQJXZWSPN-DGCLKSJQSA-N 0 0 308.809 2.916 10 0 DFAERN C[C@@H]1CCN(C(=O)c2ccncc2Oc2ccccc2)C[C@@H]1O ZINC000333033523 268370175 /nfs/dbraw/zinc/37/01/75/268370175.db2.gz CPIUSUGZAVDADL-CJNGLKHVSA-N 0 0 312.369 2.717 10 0 DFAERN CC(C)n1c(-c2ccccn2)nnc1N1CC[C@]2(CCOC2)C1 ZINC000333069114 268372434 /nfs/dbraw/zinc/37/24/34/268372434.db2.gz GDMJZMUKGPQCAK-KRWDZBQOSA-N 0 0 313.405 2.538 10 0 DFAERN O=C(Cc1noc2ccc(F)cc21)N1CCO[C@H]2CCCC[C@@H]21 ZINC000333210395 268382891 /nfs/dbraw/zinc/38/28/91/268382891.db2.gz ZNMOBUSWTRUIHN-HOCLYGCPSA-N 0 0 318.348 2.679 10 0 DFAERN COc1cnc(NC(=O)N2C[C@@]3(CCCO3)[C@@H]2C(C)C)s1 ZINC000333222982 268383891 /nfs/dbraw/zinc/38/38/91/268383891.db2.gz WLHIZIOQCLSSTI-FZMZJTMJSA-N 0 0 311.407 2.573 10 0 DFAERN Cc1nc2c(nccc2C(=O)N2CCC(C(F)(F)F)CC2)[nH]1 ZINC000333297561 268389922 /nfs/dbraw/zinc/38/99/22/268389922.db2.gz SGVUYDYYGBCEBF-UHFFFAOYSA-N 0 0 312.295 2.681 10 0 DFAERN Cc1csc([C@@H]2COCCN2C(=O)N[C@H]2CC[C@H](C)C2)n1 ZINC000333297440 268389960 /nfs/dbraw/zinc/38/99/60/268389960.db2.gz GVIDOEMKTOQBLE-DRZSPHRISA-N 0 0 309.435 2.723 10 0 DFAERN C(c1noc(C[C@@H]2CC[C@H]3C[C@H]32)n1)c1nnc2n1CCCCC2 ZINC000333381774 268394347 /nfs/dbraw/zinc/39/43/47/268394347.db2.gz AWOAHKHTONABAP-RWMBFGLXSA-N 0 0 313.405 2.567 10 0 DFAERN Cc1noc([C@@H]2CC[C@H](CNC(=O)[C@@H]3CC[C@@H](C)[C@H](C)C3)O2)n1 ZINC000333403781 268396374 /nfs/dbraw/zinc/39/63/74/268396374.db2.gz IZRAFGRBPMSNEX-BBIZWXPBSA-N 0 0 321.421 2.787 10 0 DFAERN CN(C)c1nc2ccc(NC(=O)CC[C@H]3CCOC3)cc2o1 ZINC000158986027 425952684 /nfs/dbraw/zinc/95/26/84/425952684.db2.gz QLHLNYMUURBGON-NSHDSACASA-N 0 0 303.362 2.649 10 0 DFAERN CC(C)(C)OC(=O)N1CCN(c2cccc3c2NCC3)CC1 ZINC000089210426 426282733 /nfs/dbraw/zinc/28/27/33/426282733.db2.gz PDGHFZRBOPGNGL-UHFFFAOYSA-N 0 0 303.406 2.712 10 0 DFAERN O=C(c1ncoc1[C@H]1CCCO1)N1CCc2ccsc2C1 ZINC000152714213 426350069 /nfs/dbraw/zinc/35/00/69/426350069.db2.gz VMISVNQTRBQECZ-LLVKDONJSA-N 0 0 304.371 2.786 10 0 DFAERN CN(CC(=O)c1ccc[nH]1)C[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000095075331 426363122 /nfs/dbraw/zinc/36/31/22/426363122.db2.gz SFQLNUTZBBXHJC-CYBMUJFWSA-N 0 0 321.421 2.529 10 0 DFAERN O=C(N[C@H]1CCCN(C(F)(F)F)C1)OCc1ccccc1 ZINC000095076984 426363787 /nfs/dbraw/zinc/36/37/87/426363787.db2.gz JWCXDBXZSVBPJY-LBPRGKRZSA-N 0 0 302.296 2.897 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]([S@](=O)c2ccccn2)C1 ZINC000095084917 426364049 /nfs/dbraw/zinc/36/40/49/426364049.db2.gz OCKTYXYDMPIQIM-XUSGNXJCSA-N 0 0 310.419 2.589 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](C[S@@](=O)c2ccncc2)C1 ZINC000095085587 426364120 /nfs/dbraw/zinc/36/41/20/426364120.db2.gz QSIFMGLHMQMCTB-DMZKTXOQSA-N 0 0 324.446 2.836 10 0 DFAERN CC(C)(C)OC(=O)NC[C@@H]1CCCN(CC(=O)c2ccco2)C1 ZINC000095087592 426364462 /nfs/dbraw/zinc/36/44/62/426364462.db2.gz ILRUKRPSABJZQE-ZDUSSCGKSA-N 0 0 322.405 2.699 10 0 DFAERN Cc1ccc([S@@](=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1 ZINC000095090108 426365046 /nfs/dbraw/zinc/36/50/46/426365046.db2.gz GRTIHEXKOHWASJ-WHEQGISXSA-N 0 0 324.446 2.897 10 0 DFAERN C[C@H]1CN(CC(=O)c2cccs2)CCN1C(=O)OC(C)(C)C ZINC000095090612 426365287 /nfs/dbraw/zinc/36/52/87/426365287.db2.gz XUEDOOITUXFJOK-LBPRGKRZSA-N 0 0 324.446 2.872 10 0 DFAERN Cc1ccc([S@](=O)C[C@@H]2CCCN2C(=O)OC(C)(C)C)nc1 ZINC000095090121 426365310 /nfs/dbraw/zinc/36/53/10/426365310.db2.gz LBPSNEGPIMLUSL-XMHCIUCPSA-N 0 0 324.446 2.897 10 0 DFAERN C[C@H](OC[C@H]1CCN(C(=O)OC(C)(C)C)C1)c1cnccn1 ZINC000095089423 426365616 /nfs/dbraw/zinc/36/56/16/426365616.db2.gz OAHXXYFOEBHBMW-STQMWFEESA-N 0 0 307.394 2.811 10 0 DFAERN C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1nccc(Cl)n1 ZINC000095090852 426365855 /nfs/dbraw/zinc/36/58/55/426365855.db2.gz IWIQHNJGMKPZRB-SNVBAGLBSA-N 0 0 312.801 2.576 10 0 DFAERN Cc1ccc(S(=O)(=O)[C@@H](O)c2c[nH]c3ccccc32)cc1 ZINC000095938025 426374817 /nfs/dbraw/zinc/37/48/17/426374817.db2.gz ARXCMBKGZLGFGA-MRXNPFEDSA-N 0 0 301.367 2.941 10 0 DFAERN CCOC(=O)CCc1[nH]c2c(cccc2F)c1CC(=O)OCC ZINC000204138032 426545268 /nfs/dbraw/zinc/54/52/68/426545268.db2.gz QXMVQRWCMKGQFM-UHFFFAOYSA-N 0 0 321.348 2.908 10 0 DFAERN CC(=O)N(C)C1CCN(c2ccc(Br)cc2)CC1 ZINC000206700999 426546430 /nfs/dbraw/zinc/54/64/30/426546430.db2.gz ZMRHAYVWZLZJBO-UHFFFAOYSA-N 0 0 311.223 2.896 10 0 DFAERN CN(C)C(=O)C[S@@](=O)Cc1ccc(-c2cccs2)cc1 ZINC000219750371 426574557 /nfs/dbraw/zinc/57/45/57/426574557.db2.gz VRYGQRWKVWIFOK-FQEVSTJZSA-N 0 0 307.440 2.752 10 0 DFAERN CCOC(=O)CCNc1cc(Cl)nc(-c2ccccn2)n1 ZINC000221520097 426579165 /nfs/dbraw/zinc/57/91/65/426579165.db2.gz CFBWRVFKMINPCG-UHFFFAOYSA-N 0 0 306.753 2.557 10 0 DFAERN NC(=O)c1ccc(-c2ccc(I)cc2)o1 ZINC000226301980 426618410 /nfs/dbraw/zinc/61/84/10/426618410.db2.gz GHCUEUJSKCNQJW-UHFFFAOYSA-N 0 0 313.094 2.650 10 0 DFAERN CCOc1ccc(NC(=O)c2cc(OC)cc(OC)c2)c(N)c1 ZINC000226349620 426620181 /nfs/dbraw/zinc/62/01/81/426620181.db2.gz PKARHBMGBRDYPU-UHFFFAOYSA-N 0 0 316.357 2.937 10 0 DFAERN CNC(=O)[C@@H]1CCCN1c1ncnc2sc3ccccc3c21 ZINC000333345082 271371659 /nfs/dbraw/zinc/37/16/59/271371659.db2.gz UMAIQXRYONKRKJ-NSHDSACASA-N 0 0 312.398 2.559 10 0 DFAERN Cc1cc2[nH]c(CN3CC[C@@H](C)S(=O)(=O)CC3)cc2c(C)c1 ZINC000333456097 271374074 /nfs/dbraw/zinc/37/40/74/271374074.db2.gz OPBHUFYFFLHKJZ-CQSZACIVSA-N 0 0 320.458 2.794 10 0 DFAERN Cc1noc(C)c1NC(=O)N1CCC(Cc2nccn2C)CC1 ZINC000333625086 271381152 /nfs/dbraw/zinc/38/11/52/271381152.db2.gz ZENUAWBNYQRKHD-UHFFFAOYSA-N 0 0 317.393 2.512 10 0 DFAERN CC(C)[C@@H]1CCCN1c1nnc([C@H]2COCCO2)n1C(C)C ZINC000333669149 271384349 /nfs/dbraw/zinc/38/43/49/271384349.db2.gz IMLOUSAGOHSRBZ-UONOGXRCSA-N 0 0 308.426 2.572 10 0 DFAERN CC(C)(CC(F)F)c1nc([C@@H]2CN3CCC[C@H]3CO2)no1 ZINC000333740931 271387778 /nfs/dbraw/zinc/38/77/78/271387778.db2.gz XPJCQWPKCVRKAZ-UWVGGRQHSA-N 0 0 301.337 2.538 10 0 DFAERN COCC1(CNC(=O)N2C[C@@]3(CCCO3)[C@H]2C(C)C)CCCC1 ZINC000333839803 271392773 /nfs/dbraw/zinc/39/27/73/271392773.db2.gz NFKKBXCVGMCTCD-QAPCUYQASA-N 0 0 324.465 2.792 10 0 DFAERN O[C@@H](C[C@@H]1c2c(cccc2F)-c2cncn21)[C@@H]1CC[C@@H](O)CC1 ZINC000253387954 427200473 /nfs/dbraw/zinc/20/04/73/427200473.db2.gz YGACXVRLDHEXKY-RYPCIWMOSA-N 0 0 316.376 2.894 10 0 DFAERN CCOC(=O)Cc1c(Br)ccc(OC)c1OC ZINC000260481888 427335867 /nfs/dbraw/zinc/33/58/67/427335867.db2.gz KNLFRWANYIOOTN-UHFFFAOYSA-N 0 0 303.152 2.572 10 0 DFAERN Brc1cc2[nH]cc(I)c2cn1 ZINC000014986205 275712040 /nfs/dbraw/zinc/71/20/40/275712040.db2.gz FCXXMGLYWFECRW-UHFFFAOYSA-N 0 0 322.931 2.930 10 0 DFAERN CCOC(=O)CN1c2cccnc2Sc2ccccc2C1=O ZINC000006751390 276279476 /nfs/dbraw/zinc/27/94/76/276279476.db2.gz MFKSHBXOJHGFSV-UHFFFAOYSA-N 0 0 314.366 2.756 10 0 DFAERN CCn1nc(C)c2c1NC(=O)CS[C@H]2c1cccc(OC)c1 ZINC000002733696 276722638 /nfs/dbraw/zinc/72/26/38/276722638.db2.gz KXCOQKSIXCNCOY-HNNXBMFYSA-N 0 0 317.414 2.995 10 0 DFAERN CCOc1cc(C#N)c(I)c(OCC)c1 ZINC000575648534 430087661 /nfs/dbraw/zinc/08/76/61/430087661.db2.gz FWVUHNGAYSFNSQ-UHFFFAOYSA-N 0 0 317.126 2.960 10 0 DFAERN CCOc1c(I)ccc(C#N)c1OCC ZINC000575651384 430088802 /nfs/dbraw/zinc/08/88/02/430088802.db2.gz VYIMNXFGMRAFEH-UHFFFAOYSA-N 0 0 317.126 2.960 10 0 DFAERN COc1ccc(OC(F)F)c(O)c1I ZINC000575661869 430088892 /nfs/dbraw/zinc/08/88/92/430088892.db2.gz NSJZIQIZYAHCBP-UHFFFAOYSA-N 0 0 316.041 2.607 10 0 DFAERN Cc1cc(OC(F)F)cc(I)c1CO ZINC000575663617 430090194 /nfs/dbraw/zinc/09/01/94/430090194.db2.gz DKWPXXRYANYLML-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN Cc1cc(OC(F)F)cc(O)c1I ZINC000575663589 430090559 /nfs/dbraw/zinc/09/05/59/430090559.db2.gz CBGRDBQUIUNFAW-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN NS(=O)(=O)c1c(Cl)cc(Br)cc1C(F)F ZINC000575677239 430091422 /nfs/dbraw/zinc/09/14/22/430091422.db2.gz NACJPAIYLVCYKH-UHFFFAOYSA-N 0 0 320.542 2.688 10 0 DFAERN NS(=O)(=O)c1c(Cl)cc(C(F)F)cc1Br ZINC000575677504 430091581 /nfs/dbraw/zinc/09/15/81/430091581.db2.gz SXKRWGFTWBYZAM-UHFFFAOYSA-N 0 0 320.542 2.688 10 0 DFAERN COc1cc(CO)c(I)c(C(F)F)c1 ZINC000575670636 430091808 /nfs/dbraw/zinc/09/18/08/430091808.db2.gz HGZQCEMPZPNARQ-UHFFFAOYSA-N 0 0 314.069 2.730 10 0 DFAERN CCOc1cc(I)c(CO)cc1CC ZINC000575694077 430092878 /nfs/dbraw/zinc/09/28/78/430092878.db2.gz BHZJASGNPRPQMY-UHFFFAOYSA-N 0 0 306.143 2.745 10 0 DFAERN NC(=O)c1cc(OC(F)(F)F)cc(Br)c1F ZINC000575689320 430092918 /nfs/dbraw/zinc/09/29/18/430092918.db2.gz CCQPMDFIBDQIOM-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN NC(=O)c1cc(F)c(Br)cc1OC(F)(F)F ZINC000575688687 430092999 /nfs/dbraw/zinc/09/29/99/430092999.db2.gz YWDATLRDEFNWIX-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN CCOC(=O)Cc1cc(Br)c(OCC)cc1O ZINC000575698889 430093955 /nfs/dbraw/zinc/09/39/55/430093955.db2.gz CSNUMANVPOJCEO-UHFFFAOYSA-N 0 0 303.152 2.659 10 0 DFAERN CCOC(=O)Cc1cc(Br)c(O)cc1OCC ZINC000575700002 430094128 /nfs/dbraw/zinc/09/41/28/430094128.db2.gz PHVPZVVDNJJZPB-UHFFFAOYSA-N 0 0 303.152 2.659 10 0 DFAERN CCOC(=O)c1cc(O)c(Br)cc1OC(F)F ZINC000575699839 430094469 /nfs/dbraw/zinc/09/44/69/430094469.db2.gz LRFOGBSBAJPSDB-UHFFFAOYSA-N 0 0 311.078 2.933 10 0 DFAERN CCOC(=O)Cc1cc(OC)cc(OCC)c1Br ZINC000575700019 430094512 /nfs/dbraw/zinc/09/45/12/430094512.db2.gz PJTKDCUBGVPQMJ-UHFFFAOYSA-N 0 0 317.179 2.962 10 0 DFAERN COC(=O)c1cc(OC)c(Br)cc1OC(F)F ZINC000575711511 430095289 /nfs/dbraw/zinc/09/52/89/430095289.db2.gz UMWAFRHCWFSSMG-UHFFFAOYSA-N 0 0 311.078 2.846 10 0 DFAERN COC(=O)Cc1cc(Br)cc(OC(F)F)c1F ZINC000575709887 430095525 /nfs/dbraw/zinc/09/55/25/430095525.db2.gz CHJPEHGBGOWESB-UHFFFAOYSA-N 0 0 313.069 2.905 10 0 DFAERN CCOC(=O)c1c(I)ccc(OC)c1C ZINC000575706372 430095670 /nfs/dbraw/zinc/09/56/70/430095670.db2.gz QFICPHBMPXZZNF-UHFFFAOYSA-N 0 0 320.126 2.785 10 0 DFAERN CCOC(=O)c1ccc(OC)c(I)c1C ZINC000575704832 430096098 /nfs/dbraw/zinc/09/60/98/430096098.db2.gz BZGKOOJLTQQXJL-UHFFFAOYSA-N 0 0 320.126 2.785 10 0 DFAERN Cc1cc(I)cc(N)c1Br ZINC000575720098 430096557 /nfs/dbraw/zinc/09/65/57/430096557.db2.gz GHODWCKRCXMETI-UHFFFAOYSA-N 0 0 311.948 2.944 10 0 DFAERN COC(=O)c1c(F)ccc(Cl)c1I ZINC000575712847 430096573 /nfs/dbraw/zinc/09/65/73/430096573.db2.gz PBSGZHKDGYAXIJ-UHFFFAOYSA-N 0 0 314.481 2.870 10 0 DFAERN CCOc1cc(I)c(N)c(OCC)c1 ZINC000575721840 430096643 /nfs/dbraw/zinc/09/66/43/430096643.db2.gz WCDSAHNGGBTRFG-UHFFFAOYSA-N 0 0 307.131 2.671 10 0 DFAERN COC(=O)Cc1c(C)ccc(I)c1Cl ZINC000575712347 430096767 /nfs/dbraw/zinc/09/67/67/430096767.db2.gz GDIGATKQGVUXQO-UHFFFAOYSA-N 0 0 324.545 2.969 10 0 DFAERN Nc1cc(F)c(Br)c(I)c1 ZINC000575722890 430096793 /nfs/dbraw/zinc/09/67/93/430096793.db2.gz OCSSXEOZCSJJMI-UHFFFAOYSA-N 0 0 315.911 2.775 10 0 DFAERN COC(=O)Cc1c(O)ccc(C(F)(F)F)c1Br ZINC000575711938 430097127 /nfs/dbraw/zinc/09/71/27/430097127.db2.gz ARBQHSKXWJBFJM-UHFFFAOYSA-N 0 0 313.069 2.889 10 0 DFAERN CCOC(=O)c1c(N)cc(I)cc1CC ZINC000575724125 430097225 /nfs/dbraw/zinc/09/72/25/430097225.db2.gz VAPAHKQXSYWNGX-UHFFFAOYSA-N 0 0 319.142 2.613 10 0 DFAERN CCOc1cc(N)cc(OCC)c1I ZINC000575721886 430097277 /nfs/dbraw/zinc/09/72/77/430097277.db2.gz YQGNKUUFZPMSNC-UHFFFAOYSA-N 0 0 307.131 2.671 10 0 DFAERN COC(=O)c1cc(F)cc(Cl)c1I ZINC000575712890 430097428 /nfs/dbraw/zinc/09/74/28/430097428.db2.gz QHSURJVCAZPRFW-UHFFFAOYSA-N 0 0 314.481 2.870 10 0 DFAERN CCOC(=O)c1c(N)c(I)ccc1CC ZINC000575724180 430097547 /nfs/dbraw/zinc/09/75/47/430097547.db2.gz YADSAIVZMRYPJF-UHFFFAOYSA-N 0 0 319.142 2.613 10 0 DFAERN COC(=O)c1ccc(Br)c(N)c1Br ZINC000575729610 430097929 /nfs/dbraw/zinc/09/79/29/430097929.db2.gz KXFRJKAJVFAWHF-UHFFFAOYSA-N 0 0 308.957 2.580 10 0 DFAERN COC(=O)c1c(N)c(OC(F)(F)F)ccc1OC(F)(F)F ZINC000575728965 430098017 /nfs/dbraw/zinc/09/80/17/430098017.db2.gz ANNTXCWQRQDRLG-UHFFFAOYSA-N 0 0 319.157 2.853 10 0 DFAERN COc1ccc(N)c(I)c1C(F)(F)F ZINC000575728909 430098663 /nfs/dbraw/zinc/09/86/63/430098663.db2.gz XBORYMSIIKPSHT-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN COC(=O)c1cc(N)c(OC(F)(F)F)c(OC(F)F)c1 ZINC000575728253 430098879 /nfs/dbraw/zinc/09/88/79/430098879.db2.gz FMTFGLNTKQCZMX-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN COC(=O)Cc1ccc(N)c(Br)c1Br ZINC000575728825 430098889 /nfs/dbraw/zinc/09/88/89/430098889.db2.gz IXLXTENXDXLINP-UHFFFAOYSA-N 0 0 322.984 2.509 10 0 DFAERN CCOC(=O)c1cncc(OC(F)(F)F)c1Br ZINC000575373686 430079001 /nfs/dbraw/zinc/07/90/01/430079001.db2.gz AHWWSVWCCIRZHM-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN COC(=O)c1c(N)ccc(OC(F)(F)F)c1Br ZINC000575380744 430079651 /nfs/dbraw/zinc/07/96/51/430079651.db2.gz GRAPTJODXHZBIH-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN CCOC(=O)c1nccc(Br)c1OC(F)(F)F ZINC000575373719 430079929 /nfs/dbraw/zinc/07/99/29/430079929.db2.gz MQBLFRISQPZUIJ-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN CCOC(=O)c1nc(Br)ccc1OC(F)(F)F ZINC000575373725 430080135 /nfs/dbraw/zinc/08/01/35/430080135.db2.gz NCZMHIPSQKPCDO-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN COC(=O)Cc1cc(C(F)(F)F)c(Br)cc1N ZINC000575380094 430080428 /nfs/dbraw/zinc/08/04/28/430080428.db2.gz TWRQMFIGUNRGFI-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN COC(=O)Cc1c(Br)cc(N)cc1C(F)(F)F ZINC000575379913 430080465 /nfs/dbraw/zinc/08/04/65/430080465.db2.gz KZNYDDCKZXKKQF-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN COC(=O)[C@H]1CC[C@@H](N(C)C(=O)OCc2ccccc2)CC1 ZINC000575441602 430084637 /nfs/dbraw/zinc/08/46/37/430084637.db2.gz ZBFUBPUEGWYWIP-GASCZTMLSA-N 0 0 305.374 2.987 10 0 DFAERN C[C@@H]1c2cnc(Br)n2CCN1C(=O)OC(C)(C)C ZINC000575624808 430086152 /nfs/dbraw/zinc/08/61/52/430086152.db2.gz PHXCRWZGCRUAOZ-MRVPVSSYSA-N 0 0 316.199 2.957 10 0 DFAERN CCOc1cc(I)c(C#N)cc1OCC ZINC000575645359 430086942 /nfs/dbraw/zinc/08/69/42/430086942.db2.gz ABBKVXAHTXMLIM-UHFFFAOYSA-N 0 0 317.126 2.960 10 0 DFAERN COC(=O)Cc1cc(OC(F)(F)F)cc(N)c1C(F)(F)F ZINC000575638827 430087027 /nfs/dbraw/zinc/08/70/27/430087027.db2.gz WUJKKSMNNKYRAR-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN COC(=O)Cc1ccc(N)c(OC(F)(F)F)c1C(F)(F)F ZINC000575638912 430087127 /nfs/dbraw/zinc/08/71/27/430087127.db2.gz XWHHLRREDIIBFF-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN COC(=O)Cc1ccc(C(F)(F)F)c(OC(F)(F)F)c1N ZINC000575638399 430087216 /nfs/dbraw/zinc/08/72/16/430087216.db2.gz SREPFBJRSURFIM-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN COC(=O)c1cc(N)c(C(F)(F)F)c(OC(F)(F)F)c1 ZINC000575638436 430087469 /nfs/dbraw/zinc/08/74/69/430087469.db2.gz TUQJOPVXWGJTIY-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN CC(C)(C)c1cc2c(c(I)c1)C(=O)NC2 ZINC000089211518 277265753 /nfs/dbraw/zinc/26/57/53/277265753.db2.gz GPKXKORGWOJEFO-UHFFFAOYSA-N 0 0 315.154 2.832 10 0 DFAERN COc1cc(Cl)cc2[nH]nc(I)c21 ZINC000014983214 277378959 /nfs/dbraw/zinc/37/89/59/277378959.db2.gz OSCDEUSAUZZHRV-UHFFFAOYSA-N 0 0 308.506 2.830 10 0 DFAERN Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1S(N)(=O)=O ZINC000604941641 430552420 /nfs/dbraw/zinc/55/24/20/430552420.db2.gz MVQFMCZPHKMANB-UHFFFAOYSA-N 0 0 322.333 2.785 10 0 DFAERN CC(C)c1nnc(C(=O)N2C[C@]3(CCCO3)[C@H]2C(C)C)s1 ZINC000329337733 278097419 /nfs/dbraw/zinc/09/74/19/278097419.db2.gz QAUNVBWDGBDUNX-IAQYHMDHSA-N 0 0 309.435 2.691 10 0 DFAERN Cn1cc(Br)nc(Nc2ccc(Cl)cc2)c1=O ZINC000021987681 279325485 /nfs/dbraw/zinc/32/54/85/279325485.db2.gz RFBAQFDEFSLVGD-UHFFFAOYSA-N 0 0 314.570 2.940 10 0 DFAERN O=C1C[C@@H](c2ccc3c(c2)OCCO3)c2cc3c[nH]nc3cc2N1 ZINC000065407430 280269516 /nfs/dbraw/zinc/26/95/16/280269516.db2.gz HKLFRVOKNMVYOA-LBPRGKRZSA-N 0 0 321.336 2.808 10 0 DFAERN CC[C@H](C)Sc1c(C(C)C)cnc2c1c(=O)n(C)c(=O)n2C ZINC000008611704 280753892 /nfs/dbraw/zinc/75/38/92/280753892.db2.gz MBQHSUGTIAPCIN-JTQLQIEISA-N 0 0 321.446 2.646 10 0 DFAERN N[C@H](c1cc(I)ccc1F)C(F)(F)F ZINC000072196100 295332247 /nfs/dbraw/zinc/33/22/47/295332247.db2.gz YXMQRTUCDJBYKT-SSDOTTSWSA-N 0 0 319.039 2.992 10 0 DFAERN Nc1cccc2c1CCCN2C(=O)[C@H]1OCCc2ccccc21 ZINC000238054780 295363694 /nfs/dbraw/zinc/36/36/94/295363694.db2.gz UWPUEMIEYPSGAO-SFHVURJKSA-N 0 0 308.381 2.862 10 0 DFAERN COc1cccc2c1[C@]1(CCN(C(=O)OC(C)(C)C)C1)C(=O)N2 ZINC000299889103 334258591 /nfs/dbraw/zinc/25/85/91/334258591.db2.gz DLAXMBQXICDDOZ-QGZVFWFLSA-N 0 0 318.373 2.526 10 0 DFAERN OCc1cc(Br)c(F)c(NC[C@@H]2CCCO2)c1 ZINC000584595797 337374084 /nfs/dbraw/zinc/37/40/84/337374084.db2.gz WXRMALAXZOCINF-VIFPVBQESA-N 0 0 304.159 2.671 10 0 DFAERN C[S@@](=N)(=O)[C@H]1CCC[C@@H](n2cc(Br)cn2)C1 ZINC000584619734 337370727 /nfs/dbraw/zinc/37/07/27/337370727.db2.gz ZVPAKVPWUHHTHM-KCWFYHRYSA-N 0 0 306.229 2.806 10 0 DFAERN CCOC(=O)C=CNc1ccccc1I ZINC000584610062 337372048 /nfs/dbraw/zinc/37/20/48/337372048.db2.gz NHMCBKJRIGNPLA-BQYQJAHWSA-N 0 0 317.126 2.780 10 0 DFAERN CC(=O)OC[C@@H](OC(C)=O)c1ccccc1Br ZINC000584613014 337372523 /nfs/dbraw/zinc/37/25/23/337372523.db2.gz IUMUWMGUJKNBPL-GFCCVEGCSA-N 0 0 301.136 2.616 10 0 DFAERN C[C@@]12CC[C@@H]3[C@@H]([C@H]1CCC2=O)[C@@H](O)C[C@H]1C[C@@H](O)CC[C@]13C ZINC000584591696 337373525 /nfs/dbraw/zinc/37/35/25/337373525.db2.gz VFPMCLQMAUVEHD-NGHSWFBNSA-N 0 0 306.446 2.930 10 0 DFAERN COc1ccc([C@H](O)c2cc(OC)c(OC)c(OC)c2)cc1O ZINC000584596176 337374094 /nfs/dbraw/zinc/37/40/94/337374094.db2.gz WXRDVGDJKAQJJA-INIZCTEOSA-N 0 0 320.341 2.508 10 0 DFAERN Cc1ccc(S(=O)(=O)N(N)Cc2cccc(Cl)c2)cc1 ZINC000584596791 337374300 /nfs/dbraw/zinc/37/43/00/337374300.db2.gz DIJSICQSROXUGR-UHFFFAOYSA-N 0 0 310.806 2.713 10 0 DFAERN CCCCN1c2ccc(NS(=O)(=O)C(C)C)cc2CC1=O ZINC000584627586 337376182 /nfs/dbraw/zinc/37/61/82/337376182.db2.gz ZMOQWNXZMNIBNG-UHFFFAOYSA-N 0 0 310.419 2.526 10 0 DFAERN CO[C@@H]1OC(=O)C(Br)=C1Nc1ccc(Cl)cc1 ZINC000584631072 337377114 /nfs/dbraw/zinc/37/71/14/337377114.db2.gz RCCAZKNVSYVHRW-LLVKDONJSA-N 0 0 318.554 2.888 10 0 DFAERN CCCc1[nH]c(=O)c(C(=O)N(C)CC)cc1Br ZINC000584633015 337377300 /nfs/dbraw/zinc/37/73/00/337377300.db2.gz QYACBPVOXINJHM-UHFFFAOYSA-N 0 0 301.184 2.594 10 0 DFAERN CCC(CC)NC(=O)c1cc(Br)c(C)[nH]c1=O ZINC000584633154 337377448 /nfs/dbraw/zinc/37/74/48/337377448.db2.gz UOENADNUSXBOQR-UHFFFAOYSA-N 0 0 301.184 2.777 10 0 DFAERN CCN1c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2C[C@@H]1CO ZINC000584655508 337377889 /nfs/dbraw/zinc/37/78/89/337377889.db2.gz XGYFKAOGKMAENJ-MRVPVSSYSA-N 0 0 312.291 2.703 10 0 DFAERN COc1c(F)cc([C@@H](CO)NC(=O)OC(C)(C)C)cc1F ZINC000584644029 337380266 /nfs/dbraw/zinc/38/02/66/337380266.db2.gz PYBYAGGFFJRGQD-LLVKDONJSA-N 0 0 303.305 2.532 10 0 DFAERN CCOC(=O)[C@H](CCOc1ccccc1)C(=O)C(F)(F)F ZINC000390823588 337977629 /nfs/dbraw/zinc/97/76/29/337977629.db2.gz CNEXKINNJCFTME-LLVKDONJSA-N 0 0 304.264 2.766 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CC(Br)=NO1 ZINC000198409346 340527228 /nfs/dbraw/zinc/52/72/28/340527228.db2.gz ZCCARVWVSPKSQM-IUCAKERBSA-N 0 0 319.199 2.883 10 0 DFAERN O=C(C[C@@H]1CCCCNC1=O)N1CCOc2cccc(F)c2C1 ZINC000328674201 534688309 /nfs/dbraw/zinc/68/83/09/534688309.db2.gz JRDXHSNJVZDODK-LBPRGKRZSA-N 0 0 320.364 2.693 10 0 DFAERN O=S(=O)(c1cccc2ncccc21)N1C[C@H]2CCC[C@@H]2C1 ZINC000152543380 527286050 /nfs/dbraw/zinc/28/60/50/527286050.db2.gz JLCHIIGCHNEVPY-CHWSQXEVSA-N 0 0 302.399 2.655 10 0 DFAERN CCCc1nc(C(=O)N2CCN[C@@H](c3cccc(F)c3)C2)co1 ZINC000328660616 528694613 /nfs/dbraw/zinc/69/46/13/528694613.db2.gz VRAJQJUJNGGHBQ-CQSZACIVSA-N 0 0 317.364 2.553 10 0 DFAERN CC[C@@H](NS(=O)(=O)CCC1CCOCC1)c1cccs1 ZINC000330305618 529192528 /nfs/dbraw/zinc/19/25/28/529192528.db2.gz QUJVDGJZPJCEDZ-CYBMUJFWSA-N 0 0 317.476 2.935 10 0 DFAERN CCN1C(=O)COc2ccc(NC(=O)c3ccccc3C)cc21 ZINC000012123037 535432252 /nfs/dbraw/zinc/43/22/52/535432252.db2.gz DTIKOIUTUMTAOT-UHFFFAOYSA-N 0 0 310.353 2.993 10 0 DFAERN CCCCC[C@H](O)CC(=O)CC[C@@H]1CC[C@H](O)[C@H](OC)C1 ZINC000005513253 560202229 /nfs/dbraw/zinc/20/22/29/560202229.db2.gz ONQQLFWDTJJQKU-YQFWSFKMSA-N 0 0 300.439 2.843 10 0 in-vitro DFAERN O=C([O-])CC[NH2+][C@H]1CCCOc2cc(Br)ccc21 ZINC000037252588 597241210 /nfs/dbraw/zinc/24/12/10/597241210.db2.gz CDQSFYVNCACMQU-NSHDSACASA-N 0 0 314.179 2.727 10 0 DFAERN CCC[C@](C)([NH2+]CC(=O)Nc1ccc(Cl)cc1C)C(=O)[O-] ZINC000036807996 600152015 /nfs/dbraw/zinc/15/20/15/600152015.db2.gz RSKKWNSFHBCWSQ-HNNXBMFYSA-N 0 0 312.797 2.820 10 0 DFAERN C[C@H]1CN(Cc2ccccc2)C[C@H]1[NH2+]C1CCC(C(=O)[O-])CC1 ZINC000389784459 601560077 /nfs/dbraw/zinc/56/00/77/601560077.db2.gz KQRZAKJWGDTLLC-IWCVFHTOSA-N 0 0 316.445 2.740 10 0 DFAERN CN(Cc1cc(C(=O)[O-])co1)[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000390819967 602340264 /nfs/dbraw/zinc/34/02/64/602340264.db2.gz VFTOPWIIIKNUCG-MRXNPFEDSA-N 0 0 314.385 2.684 10 0 DFAERN C[C@H]1C[C@H]([NH2+]C2CCC(C(=O)[O-])CC2)CN1Cc1ccccc1 ZINC000381846726 605163053 /nfs/dbraw/zinc/16/30/53/605163053.db2.gz DMHUGKOYICNGFI-KUQKPQIMSA-N 0 0 316.445 2.882 10 0 DFAERN Cn1c(=O)cc(C(=O)N2CCc3ccccc32)c2ccccc21 ZINC000074715097 185011429 /nfs/dbraw/zinc/01/14/29/185011429.db2.gz ISHSSZBXTBPBEY-UHFFFAOYSA-N 0 0 304.349 2.741 10 0 DFAERN Cc1ccc(C(=O)N2CCCC[C@H]2CO)c(Br)c1 ZINC000163715571 197646296 /nfs/dbraw/zinc/64/62/96/197646296.db2.gz LXCHUZTWWDAECL-NSHDSACASA-N 0 0 312.207 2.745 10 0 DFAERN Cc1ccc(C(F)(F)F)c(S(N)(=O)=O)c1C(F)(F)F ZINC000514280381 398356819 /nfs/dbraw/zinc/35/68/19/398356819.db2.gz QGQUDJLNENRDAI-UHFFFAOYSA-N 0 0 307.215 2.680 10 0 DFAERN NC(=S)c1cc(NC(=O)NCc2ccccc2)ccc1F ZINC000232304515 398358362 /nfs/dbraw/zinc/35/83/62/398358362.db2.gz XFADWHSDALXRST-UHFFFAOYSA-N 0 0 303.362 2.782 10 0 DFAERN Cc1cc(C)c(C(=O)NC[C@H]2C[C@@]23CCc2ccccc23)c(=O)[nH]1 ZINC000087412674 185224234 /nfs/dbraw/zinc/22/42/34/185224234.db2.gz YISKONGOFOTCMD-QRWLVFNGSA-N 0 0 322.408 2.626 10 0 DFAERN CC[C@@H]1C[C@@H]1NC(=O)c1csc(I)c1 ZINC000227005931 398352244 /nfs/dbraw/zinc/35/22/44/398352244.db2.gz RAQVORIYWCZGLK-SVRRBLITSA-N 0 0 321.183 2.881 10 0 DFAERN C[C@@](N)(C(=O)c1sccc1Br)C(F)(F)F ZINC000226699315 398352368 /nfs/dbraw/zinc/35/23/68/398352368.db2.gz NKAUQDYNZORZPW-SSDOTTSWSA-N 0 0 302.115 2.973 10 0 DFAERN O=C(c1cc(Br)c(Cl)s1)[C@@H]1COCCO1 ZINC000227712277 398352998 /nfs/dbraw/zinc/35/29/98/398352998.db2.gz DNCMFPXSBPSXNG-LURJTMIESA-N 0 0 311.584 2.762 10 0 DFAERN Cc1nnc([C@H]2CCCCN2C(=O)Cn2ccc3ccccc32)[nH]1 ZINC000328733318 231323703 /nfs/dbraw/zinc/32/37/03/231323703.db2.gz JOFSXYRWBSASJP-MRXNPFEDSA-N 0 0 323.400 2.822 10 0 DFAERN Cc1ccc(-c2nc(I)ns2)cn1 ZINC000230110885 398355882 /nfs/dbraw/zinc/35/58/82/398355882.db2.gz USWPVVUXEOHURT-UHFFFAOYSA-N 0 0 303.128 2.513 10 0 DFAERN O=C(C[C@H]1CCCCC(=O)N1)N1CCO[C@@H](c2ccccc2)C1 ZINC000328776301 231340439 /nfs/dbraw/zinc/34/04/39/231340439.db2.gz IBTZWBWYWGDMAB-HZPDHXFCSA-N 0 0 316.401 2.876 10 0 DFAERN COC(=O)Cc1ccc(I)c(Cl)c1 ZINC000238391934 398377508 /nfs/dbraw/zinc/37/75/08/398377508.db2.gz IGWXVGOZIXCWQF-UHFFFAOYSA-N 0 0 310.518 2.660 10 0 DFAERN COc1cncc(I)c1OC(F)(F)F ZINC000238346539 398377524 /nfs/dbraw/zinc/37/75/24/398377524.db2.gz QZLVVSORKPJONZ-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN COc1cc(OC(F)(F)F)c(I)cn1 ZINC000238401264 398377544 /nfs/dbraw/zinc/37/75/44/398377544.db2.gz MVNZZRXGRPZXIC-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN COc1cc(I)ncc1OC(F)(F)F ZINC000238366421 398377664 /nfs/dbraw/zinc/37/76/64/398377664.db2.gz UWJNIBRYRPEODQ-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN CCOC(=O)Cc1cccc(C)c1I ZINC000238260608 398377704 /nfs/dbraw/zinc/37/77/04/398377704.db2.gz MLHITHDFYFKQLG-UHFFFAOYSA-N 0 0 304.127 2.705 10 0 DFAERN COC(=O)[C@H](C)Cc1ccccc1I ZINC000238798728 398378340 /nfs/dbraw/zinc/37/83/40/398378340.db2.gz KMGAEYKOOSBKDD-MRVPVSSYSA-N 0 0 304.127 2.643 10 0 DFAERN Fc1cc(OC(F)(F)F)cnc1I ZINC000238612316 398378367 /nfs/dbraw/zinc/37/83/67/398378367.db2.gz GVZBNKBZMOLVCN-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN COc1ccc(N2C(=O)[C@H](O)[C@H]2c2ccccc2Cl)cc1 ZINC000090547783 185302206 /nfs/dbraw/zinc/30/22/06/185302206.db2.gz VMTANJDSKLCZSR-HUUCEWRRSA-N 0 0 303.745 2.797 10 0 DFAERN Cc1nc(CN(C)C(=O)c2oc(CC3CC3)nc2C)cs1 ZINC000330030030 231691643 /nfs/dbraw/zinc/69/16/43/231691643.db2.gz QZDSRYQQCKPKAY-UHFFFAOYSA-N 0 0 305.403 2.973 10 0 DFAERN c1cc(-c2nc3c(c(N4CCO[C@@H](C5CC5)C4)n2)CCC3)ccn1 ZINC000330140794 231723222 /nfs/dbraw/zinc/72/32/22/231723222.db2.gz PRBPRQMRNNVDLA-QGZVFWFLSA-N 0 0 322.412 2.643 10 0 DFAERN Cc1ccc(S(=O)(=O)CCC(=O)N2CC[C@H]3CCC[C@@H]32)cc1 ZINC000330319130 231786995 /nfs/dbraw/zinc/78/69/95/231786995.db2.gz RDUWMIIGQLEJHL-ZBFHGGJFSA-N 0 0 321.442 2.560 10 0 DFAERN FC(F)(F)c1cccc2ncc(I)n21 ZINC000585681354 398440314 /nfs/dbraw/zinc/44/03/14/398440314.db2.gz RZUGNUASWFZDEO-UHFFFAOYSA-N 0 0 312.032 2.958 10 0 DFAERN COc1cc(N[C@@H](C)c2ncc[nH]2)ccc1N1CCCC1=O ZINC000286089908 398467455 /nfs/dbraw/zinc/46/74/55/398467455.db2.gz MAEWWKDJWAHQIH-NSHDSACASA-N 0 0 300.362 2.718 10 0 DFAERN Cc1ccc(N2CCCNC2=O)cc1I ZINC000300918055 398493570 /nfs/dbraw/zinc/49/35/70/398493570.db2.gz GKHDABWNFBUQNJ-UHFFFAOYSA-N 0 0 316.142 2.519 10 0 DFAERN CNC(=S)Nc1cccc(I)c1C ZINC000300784651 398493855 /nfs/dbraw/zinc/49/38/55/398493855.db2.gz WFVMCBFPSQFYND-UHFFFAOYSA-N 0 0 306.172 2.516 10 0 DFAERN NC(=S)Nc1cc(I)ccc1Cl ZINC000300999063 398493892 /nfs/dbraw/zinc/49/38/92/398493892.db2.gz XHHQKOFJKJDWCV-UHFFFAOYSA-N 0 0 312.563 2.600 10 0 DFAERN O=C(N[C@@H]1CCCc2c(O)cccc21)c1cnn2c1CCCC2 ZINC000190243474 295743469 /nfs/dbraw/zinc/74/34/69/295743469.db2.gz UTFVBVAYGJPQGX-OAHLLOKOSA-N 0 0 311.385 2.732 10 0 DFAERN Brc1ccn(-c2nc(Br)cs2)n1 ZINC000306619542 398508543 /nfs/dbraw/zinc/50/85/43/398508543.db2.gz VEHQOFVAFKKGQA-UHFFFAOYSA-N 0 0 308.986 2.854 10 0 DFAERN CCC[C@@H]1C[C@H]1Nc1ncc(I)n1C ZINC000306542347 398508728 /nfs/dbraw/zinc/50/87/28/398508728.db2.gz QQRAFYNFBUNPHB-HTQZYQBOSA-N 0 0 305.163 2.625 10 0 DFAERN O[C@H](c1ccc[nH]1)c1sccc1I ZINC000306559365 398508841 /nfs/dbraw/zinc/50/88/41/398508841.db2.gz LHHWPSMIQVJINI-MRVPVSSYSA-N 0 0 305.140 2.763 10 0 DFAERN CCOC(=O)[C@@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C ZINC000034239243 398547099 /nfs/dbraw/zinc/54/70/99/398547099.db2.gz RBNLTEYFZWDKPC-AWEZNQCLSA-N 0 0 312.431 2.622 10 0 DFAERN C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O ZINC000034750941 398548132 /nfs/dbraw/zinc/54/81/32/398548132.db2.gz LLECFUMUXOJJBT-ZXHZLALASA-N 0 0 306.446 2.930 10 0 DFAERN CCOC(=O)C[C@]1(O)CCc2c1cc(F)cc2Br ZINC000034629268 398548189 /nfs/dbraw/zinc/54/81/89/398548189.db2.gz GTHFHJBFFQNXJV-CYBMUJFWSA-N 0 0 317.154 2.675 10 0 DFAERN Cc1cccc(OCCCn2c3ccccc3c(=O)oc2=O)c1 ZINC000033547409 398545142 /nfs/dbraw/zinc/54/51/42/398545142.db2.gz JHKNZOIBLGVYCU-UHFFFAOYSA-N 0 0 311.337 2.732 10 0 DFAERN CC(C)CCn1c(=O)oc(=O)c2cc(Br)ccc21 ZINC000033494513 398545180 /nfs/dbraw/zinc/54/51/80/398545180.db2.gz PLLDAUUVCUILDR-UHFFFAOYSA-N 0 0 312.163 2.763 10 0 DFAERN O=C(OCc1ccccc1)N1CC[C@H](O)C[C@@H]1C(F)(F)F ZINC000035029289 398549615 /nfs/dbraw/zinc/54/96/15/398549615.db2.gz NSRYBKKCIAXQKZ-NWDGAFQWSA-N 0 0 303.280 2.711 10 0 DFAERN O=C(CN1CCCC1)c1ccc(I)cc1 ZINC000035021149 398550083 /nfs/dbraw/zinc/55/00/83/398550083.db2.gz GUOCNYBTFDVXPE-UHFFFAOYSA-N 0 0 315.154 2.570 10 0 DFAERN Cc1ccccc1OCCn1c(=O)oc(=O)c2cccc(C)c21 ZINC000039287821 398559167 /nfs/dbraw/zinc/55/91/67/398559167.db2.gz WRWKQBNTLJNHJA-UHFFFAOYSA-N 0 0 311.337 2.651 10 0 DFAERN Nc1nn(-c2ccc(C(F)(F)F)cn2)cc1Br ZINC000040517107 398561796 /nfs/dbraw/zinc/56/17/96/398561796.db2.gz KLVALYOIAMJXCZ-UHFFFAOYSA-N 0 0 307.073 2.631 10 0 DFAERN CC[C@@H]1CC[C@@H](n2ncc(I)c2N)C1 ZINC000070763180 398597615 /nfs/dbraw/zinc/59/76/15/398597615.db2.gz JMPWNFZAHHVLLW-HTQZYQBOSA-N 0 0 305.163 2.821 10 0 DFAERN Ic1nnc(Cc2cccs2)s1 ZINC000071052178 398609841 /nfs/dbraw/zinc/60/98/41/398609841.db2.gz GUGPJDMHCVHYQD-UHFFFAOYSA-N 0 0 308.169 2.795 10 0 DFAERN C[C@H](O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C ZINC000072187412 191073081 /nfs/dbraw/zinc/07/30/81/191073081.db2.gz IUANOFJWPRVYAC-NHYWBVRUSA-N 0 0 304.390 2.985 10 0 DFAERN NC(=O)CCn1ccc(=O)c2cc(Cl)c(C(F)(F)F)cc21 ZINC000072237308 191080659 /nfs/dbraw/zinc/08/06/59/191080659.db2.gz BFXQEDFGKWLNHB-UHFFFAOYSA-N 0 0 318.682 2.549 10 0 DFAERN CCOC(=O)C=C(Nc1ccc(OC)cc1N)c1ccncc1 ZINC000072236455 191080186 /nfs/dbraw/zinc/08/01/86/191080186.db2.gz GHHXNZSKSZRSKD-LFIBNONCSA-N 0 0 313.357 2.689 10 0 DFAERN CC(C)(C)NC(=O)N1CCC(CNC(=O)C2CCCCC2)CC1 ZINC000043978096 398634174 /nfs/dbraw/zinc/63/41/74/398634174.db2.gz ODWWOYSKKAQJRK-UHFFFAOYSA-N 0 0 323.481 2.903 10 0 DFAERN Cc1cc(C)c(NC(=O)c2nc(-c3cnccn3)no2)c(C)c1 ZINC000044122136 398637136 /nfs/dbraw/zinc/63/71/36/398637136.db2.gz FATQKZJZBFUPPK-UHFFFAOYSA-N 0 0 309.329 2.704 10 0 DFAERN CCc1ccc(OC)c(S(=O)(=O)N[C@@H](C)Cc2ccco2)c1 ZINC000044444047 398643371 /nfs/dbraw/zinc/64/33/71/398643371.db2.gz HLWOKSASMFHRDZ-LBPRGKRZSA-N 0 0 323.414 2.760 10 0 DFAERN COCCN(Cc1ccsc1)C(=O)COc1ccccc1F ZINC000044446835 398643786 /nfs/dbraw/zinc/64/37/86/398643786.db2.gz HQHRCOFLZDCQFK-UHFFFAOYSA-N 0 0 323.389 2.941 10 0 DFAERN O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)NC2CC2)CC1 ZINC000044457952 398644580 /nfs/dbraw/zinc/64/45/80/398644580.db2.gz KROVTXILDJQRGS-UHFFFAOYSA-N 0 0 321.808 2.863 10 0 DFAERN O=C(Nc1ccc2cc[nH]c2c1)N1CCOC2(CCOCC2)C1 ZINC000194293060 186278390 /nfs/dbraw/zinc/27/83/90/186278390.db2.gz PQHOLPGBOMVMGY-UHFFFAOYSA-N 0 0 315.373 2.581 10 0 DFAERN CCOC(=O)c1noc2cccc(I)c21 ZINC000096321019 398659442 /nfs/dbraw/zinc/65/94/42/398659442.db2.gz LOTZYHMKCDIPSD-UHFFFAOYSA-N 0 0 317.082 2.609 10 0 DFAERN CCOC(=O)c1cc(C#N)cc(C)c1I ZINC000396164977 398679997 /nfs/dbraw/zinc/67/99/97/398679997.db2.gz RWSAHGYGWWZPJF-UHFFFAOYSA-N 0 0 315.110 2.648 10 0 DFAERN CCc1cc(C#N)c(C(=O)OC)cc1I ZINC000396161675 398680038 /nfs/dbraw/zinc/68/00/38/398680038.db2.gz PSEHPDUHAMMJCK-UHFFFAOYSA-N 0 0 315.110 2.512 10 0 DFAERN CSc1nsc(S(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000003622216 181042416 /nfs/dbraw/zinc/04/24/16/181042416.db2.gz ZVBQZRNBUYFLPA-UHFFFAOYSA-N 0 0 306.821 2.746 10 0 DFAERN COc1ccc(-c2nc3ccccn3c2CN2CCOCC2)cc1 ZINC000003638689 181042776 /nfs/dbraw/zinc/04/27/76/181042776.db2.gz WMWJXIGIEXTEIL-UHFFFAOYSA-N 0 0 323.396 2.842 10 0 DFAERN CC(=O)Nc1cccc2c1C(=O)c1c(-c3ccncc3)n[nH]c1-2 ZINC000003814476 181047285 /nfs/dbraw/zinc/04/72/85/181047285.db2.gz SYLMYEJRWYDALL-UHFFFAOYSA-N 0 0 304.309 2.642 10 0 DFAERN COc1ccc2nc(Cl)c([C@H]3CNN=C3C(C)=O)cc2c1 ZINC000004285486 181092632 /nfs/dbraw/zinc/09/26/32/181092632.db2.gz NSGSNRAYUDZLLI-GFCCVEGCSA-N 0 0 303.749 2.529 10 0 DFAERN Nc1ncn(C(c2ccccc2)c2ccccc2)c2ncnc1-2 ZINC000004821757 181156747 /nfs/dbraw/zinc/15/67/47/181156747.db2.gz MOEBKXRSGJQZGS-UHFFFAOYSA-N 0 0 301.353 2.998 10 0 DFAERN CCOc1ccc(NC(=O)[C@H]2NC(=O)C[C@@H]2c2ccccc2)cc1 ZINC000004928700 181174571 /nfs/dbraw/zinc/17/45/71/181174571.db2.gz UWVPSGODTUAAKQ-AEFFLSMTSA-N 0 0 324.380 2.696 10 0 DFAERN COc1ccc2c(c1)c(C=O)cn2CC(=O)Nc1nccs1 ZINC000073690703 191341061 /nfs/dbraw/zinc/34/10/61/191341061.db2.gz NZDSVPJMVOSVEU-UHFFFAOYSA-N 0 0 315.354 2.558 10 0 DFAERN CCCNC(=O)N1CCC([C@@H]2c3ccccc3NC2=O)CC1 ZINC000074902190 191383114 /nfs/dbraw/zinc/38/31/14/191383114.db2.gz SOOQJPQBXWRZDR-OAHLLOKOSA-N 0 0 301.390 2.554 10 0 DFAERN COCOCc1ccc(Br)c(COCOC)c1 ZINC000113972956 398742956 /nfs/dbraw/zinc/74/29/56/398742956.db2.gz YBBLBTIEJDXXEG-UHFFFAOYSA-N 0 0 305.168 2.690 10 0 DFAERN Cc1c(Cl)oc2c1c(I)cnc2N ZINC000114336812 398744854 /nfs/dbraw/zinc/74/48/54/398744854.db2.gz TWZKJJBPNLCQOG-UHFFFAOYSA-N 0 0 308.506 2.976 10 0 DFAERN CN(c1ccc(I)cc1)c1ncccn1 ZINC000115282184 398751266 /nfs/dbraw/zinc/75/12/66/398751266.db2.gz MLNUQCMBOBZSCO-UHFFFAOYSA-N 0 0 311.126 2.849 10 0 DFAERN N#CSc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000115740120 398754948 /nfs/dbraw/zinc/75/49/48/398754948.db2.gz PRNHAXOGIXNNAH-UHFFFAOYSA-N 0 0 304.081 2.839 10 0 DFAERN COC(=O)c1cccc2c1ccn2CCO[C@@H]1CCCCO1 ZINC000116596562 398762181 /nfs/dbraw/zinc/76/21/81/398762181.db2.gz DYACETCFVAOKHK-MRXNPFEDSA-N 0 0 303.358 2.971 10 0 DFAERN CCCOc1c(Br)cc(C(N)=S)cc1OC ZINC000005592460 181261626 /nfs/dbraw/zinc/26/16/26/181261626.db2.gz KWIAWZHNCRMYDB-UHFFFAOYSA-N 0 0 304.209 2.881 10 0 DFAERN CC(=O)N[C@@H](c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000116741810 398762887 /nfs/dbraw/zinc/76/28/87/398762887.db2.gz ANANEWVZGRNJNN-MRXNPFEDSA-N 0 0 321.373 2.743 10 0 DFAERN Clc1nc(N2CCOCC2)nc2c1CCN2c1ccccc1 ZINC000118760702 398772557 /nfs/dbraw/zinc/77/25/57/398772557.db2.gz DLILLYJOQRWWSN-UHFFFAOYSA-N 0 0 316.792 2.661 10 0 DFAERN CCOC(=O)c1cc(Br)nc(Br)c1 ZINC000005858077 181290447 /nfs/dbraw/zinc/29/04/47/181290447.db2.gz NXSFXTCLCJXWDD-UHFFFAOYSA-N 0 0 308.957 2.783 10 0 DFAERN Cc1cc(C)c(-c2cc(C(=O)NCc3ccncc3)[nH]n2)c(O)c1 ZINC000005897688 181294413 /nfs/dbraw/zinc/29/44/13/181294413.db2.gz UWIHFUIGCCYHTD-UHFFFAOYSA-N 0 0 322.368 2.724 10 0 DFAERN O=S1(=O)CCCN1c1cc(Cl)ccc1Br ZINC000132453680 398856951 /nfs/dbraw/zinc/85/69/51/398856951.db2.gz OQHHCOQRJKPYOF-UHFFFAOYSA-N 0 0 310.600 2.642 10 0 DFAERN COC(CC(C#N)(CC(OC)OC)c1ccc(C)cc1)OC ZINC000136674944 398874836 /nfs/dbraw/zinc/87/48/36/398874836.db2.gz KPMWVVIEWHXWNL-UHFFFAOYSA-N 0 0 307.390 2.774 10 0 DFAERN CCOC(=O)/C=C/c1ccccc1I ZINC000142771259 398899703 /nfs/dbraw/zinc/89/97/03/398899703.db2.gz WDZNHXHZWQKOJZ-BQYQJAHWSA-N 0 0 302.111 2.868 10 0 DFAERN COC(=O)[C@H](C)c1ccc(I)c(F)c1 ZINC000143919890 398903947 /nfs/dbraw/zinc/90/39/47/398903947.db2.gz WSKNSEDEHRVOTE-ZCFIWIBFSA-N 0 0 308.090 2.707 10 0 DFAERN COC(=O)[C@H](C)Oc1cccc(OC(=O)c2ccccc2)c1 ZINC000146437201 398910424 /nfs/dbraw/zinc/91/04/24/398910424.db2.gz BFLQNTHOOBPSHN-LBPRGKRZSA-N 0 0 300.310 2.846 10 0 DFAERN O=c1cc([C@@H](O)Cc2ccccc2)n(-c2ccccc2)cc1O ZINC000150078241 398919287 /nfs/dbraw/zinc/91/92/87/398919287.db2.gz VNVAPWCJTXIDKT-KRWDZBQOSA-N 0 0 307.349 2.819 10 0 DFAERN Nc1cccc2c1CCCN2C(=O)COCCc1ccccc1 ZINC000237869777 202374286 /nfs/dbraw/zinc/37/42/86/202374286.db2.gz NCIVICREFWDKDT-UHFFFAOYSA-N 0 0 310.397 2.807 10 0 DFAERN COc1c2c(cc3occ(-c4ccc(O)cc4)c(=O)c31)OCO2 ZINC000005998696 181304022 /nfs/dbraw/zinc/30/40/22/181304022.db2.gz RSSZOUXCQUJNKL-UHFFFAOYSA-N 0 0 312.277 2.903 10 0 biogenic,in-vitro DFAERN Cc1sc2ccc(Cl)cc2[n+]1CC[C@@H](C)S(=O)(=O)[O-] ZINC000006068567 181310585 /nfs/dbraw/zinc/31/05/85/181310585.db2.gz GYFXFESFXMVNFI-MRVPVSSYSA-O 0 0 320.843 2.817 10 0 DFAERN Cc1cc(F)ccc1-c1nnc(I)o1 ZINC000157878744 398956087 /nfs/dbraw/zinc/95/60/87/398956087.db2.gz ADVAUSIZPOMCBF-UHFFFAOYSA-N 0 0 304.062 2.789 10 0 DFAERN FC1(F)CCC(c2nc(I)no2)CC1 ZINC000158629003 398959517 /nfs/dbraw/zinc/95/95/17/398959517.db2.gz JUVIDZIYHJFXDK-UHFFFAOYSA-N 0 0 314.073 2.967 10 0 DFAERN Fc1ccc(-c2nc(I)no2)c(F)c1 ZINC000158607391 398958398 /nfs/dbraw/zinc/95/83/98/398958398.db2.gz ZQLMJILCERWNIE-UHFFFAOYSA-N 0 0 308.025 2.619 10 0 DFAERN Cc1cccc(Cc2nc(I)no2)c1 ZINC000158620629 398959787 /nfs/dbraw/zinc/95/97/87/398959787.db2.gz QFRRDYGBELWJRW-UHFFFAOYSA-N 0 0 300.099 2.573 10 0 DFAERN COC(=O)CCC(=O)NC(=S)Nc1cccc2ccccc21 ZINC000006388656 181336627 /nfs/dbraw/zinc/33/66/27/181336627.db2.gz CGTQMYWYIUUKFM-UHFFFAOYSA-N 0 0 316.382 2.606 10 0 DFAERN C[C@@H]1C[C@@H](C(=O)c2ccc(I)cc2)CO1 ZINC000161966965 398979939 /nfs/dbraw/zinc/97/99/39/398979939.db2.gz FJWDBGGBPVYNMP-PSASIEDQSA-N 0 0 316.138 2.899 10 0 DFAERN Cc1cc(Br)c(I)cc1N ZINC000162013011 398980157 /nfs/dbraw/zinc/98/01/57/398980157.db2.gz JCJMLVQCGCXZPV-UHFFFAOYSA-N 0 0 311.948 2.944 10 0 DFAERN COc1ccc([C@@H](O)c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000006411465 181338924 /nfs/dbraw/zinc/33/89/24/181338924.db2.gz CTISBFSGYTVNIP-MRXNPFEDSA-N 0 0 304.342 2.803 10 0 DFAERN CC(C)(Br)C(=O)Nc1ncccc1Br ZINC000162810575 398984292 /nfs/dbraw/zinc/98/42/92/398984292.db2.gz NXHAEXUHYZZVEA-UHFFFAOYSA-N 0 0 322.000 2.956 10 0 DFAERN C[C@H](CCO)Nc1ncc(Br)cc1Br ZINC000164018029 398987316 /nfs/dbraw/zinc/98/73/16/398987316.db2.gz QGSAMOGHMXUIQY-ZCFIWIBFSA-N 0 0 324.016 2.789 10 0 DFAERN COc1cccc(Cn2ccc3cc(-c4nn[nH]n4)ccc32)c1 ZINC000165289143 398992353 /nfs/dbraw/zinc/99/23/53/398992353.db2.gz XYMPZAUCINGESR-UHFFFAOYSA-N 0 0 305.341 2.878 10 0 DFAERN O=C(c1ccn(S(=O)(=O)c2ccccc2)c1)c1ccccc1 ZINC000006578872 181356320 /nfs/dbraw/zinc/35/63/20/181356320.db2.gz OBDINRKZIIQNMR-UHFFFAOYSA-N 0 0 311.362 2.956 10 0 DFAERN COc1ccccc1Cc1nnc(C(=O)NCc2ccccc2)o1 ZINC000006822295 181395001 /nfs/dbraw/zinc/39/50/01/181395001.db2.gz HDHFUGAIWJFAKT-UHFFFAOYSA-N 0 0 323.352 2.599 10 0 DFAERN C[C@@H](C(=O)Nc1ccc(F)cc1F)N1Cc2ccccc2C1=O ZINC000006875942 181399133 /nfs/dbraw/zinc/39/91/33/181399133.db2.gz CRVWOEKWJVBYNE-JTQLQIEISA-N 0 0 316.307 2.948 10 0 DFAERN COC(=O)[C@H]1CC(Br)=NN1c1ccccc1Cl ZINC000091301642 193035231 /nfs/dbraw/zinc/03/52/31/193035231.db2.gz XJIURSBJQMVMBV-SECBINFHSA-N 0 0 317.570 2.800 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@]2(C1)C(=O)NC[C@@H]2c1ccccc1 ZINC000091302982 193035368 /nfs/dbraw/zinc/03/53/68/193035368.db2.gz GNEASONALBKLGH-KDOFPFPSSA-N 0 0 316.401 2.527 10 0 DFAERN COC(=O)/C=C1\CCN(C(=O)OCc2ccccc2)[C@H](C)C1 ZINC000215926169 201473027 /nfs/dbraw/zinc/47/30/27/201473027.db2.gz SHRIRNMZBUURSF-WDGDVPDHSA-N 0 0 303.358 2.907 10 0 DFAERN O=C(NC[C@]1(O)C=CCCC1)c1cc(Br)cs1 ZINC000606440837 399070847 /nfs/dbraw/zinc/07/08/47/399070847.db2.gz VFQKFJUEMGEAJW-LBPRGKRZSA-N 0 0 316.220 2.712 10 0 DFAERN O=C(Cc1ccc2c(c1)OCO2)NCc1ccc(C2CC2)nc1 ZINC000606440531 399070926 /nfs/dbraw/zinc/07/09/26/399070926.db2.gz WHOJGCSCRSPDKK-UHFFFAOYSA-N 0 0 310.353 2.547 10 0 DFAERN C[C@@H](C1CC1)n1[nH]ccc1=NC(=O)CN1c2ccccc2C[C@H]1C ZINC000606444134 399071869 /nfs/dbraw/zinc/07/18/69/399071869.db2.gz SHYCBPRQOBAZDO-KGLIPLIRSA-N 0 0 324.428 2.666 10 0 DFAERN COc1nc(N(C)C)sc1/C=C1\N=C(C(C)(C)C)OC1=O ZINC000606443373 399072230 /nfs/dbraw/zinc/07/22/30/399072230.db2.gz CGPCUZSZDWOTEU-FPLPWBNLSA-N 0 0 309.391 2.560 10 0 DFAERN CCOC(=O)N(CCNC(=O)OC(C)(C)C)Cc1ccccn1 ZINC000253569337 202902579 /nfs/dbraw/zinc/90/25/79/202902579.db2.gz MFCOUBQWGVZRJW-UHFFFAOYSA-N 0 0 323.393 2.565 10 0 DFAERN Cc1ccc2n1CCN(S(=O)(=O)c1ccccc1F)[C@H]2C ZINC000007217598 181446795 /nfs/dbraw/zinc/44/67/95/181446795.db2.gz WCQYDTUVQAQJBX-LBPRGKRZSA-N 0 0 308.378 2.701 10 0 DFAERN CN[C@@H](C(=O)N[C@@H](C)c1ccc2ccccc2c1)c1cnn(C)c1 ZINC000262055155 203186611 /nfs/dbraw/zinc/18/66/11/203186611.db2.gz HWEXQPDGKWGOFY-SCLBCKFNSA-N 0 0 322.412 2.711 10 0 DFAERN C[C@H](OC[C@H]1CO1)c1ccccc1I ZINC000059570064 399110832 /nfs/dbraw/zinc/11/08/32/399110832.db2.gz OCUIFHLIJPTHGK-IUCAKERBSA-N 0 0 304.127 2.768 10 0 DFAERN C[C@@H](NC(=O)c1ccc(Br)cc1N)c1cccnc1 ZINC000094042516 193340749 /nfs/dbraw/zinc/34/07/49/193340749.db2.gz MEXJUGDICXHQLR-SECBINFHSA-N 0 0 320.190 2.917 10 0 DFAERN Cc1cccnc1CNC(=O)c1ccc(Br)cc1N ZINC000094046132 193341452 /nfs/dbraw/zinc/34/14/52/193341452.db2.gz YHCPCTRAFOVACN-UHFFFAOYSA-N 0 0 320.190 2.665 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H](OCC(=O)c2ccccn2)C1 ZINC000095084511 193418920 /nfs/dbraw/zinc/41/89/20/193418920.db2.gz FVSQQPVHJHDKFG-ZDUSSCGKSA-N 0 0 320.389 2.680 10 0 DFAERN CC(C)(C)OC(=O)N[C@H]1CCCN(c2nccc(Cl)n2)C1 ZINC000095087082 193419564 /nfs/dbraw/zinc/41/95/64/193419564.db2.gz HPUZBJITWSEBFZ-JTQLQIEISA-N 0 0 312.801 2.624 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1CNc1ccnc(Cl)n1 ZINC000095085696 193419704 /nfs/dbraw/zinc/41/97/04/193419704.db2.gz FCZWRYVEVVXKHR-JTQLQIEISA-N 0 0 312.801 2.941 10 0 DFAERN Cc1ccnc([S@](=O)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1 ZINC000095090340 193422077 /nfs/dbraw/zinc/42/20/77/193422077.db2.gz QCNKDJUECRWACR-GTJPDFRWSA-N 0 0 310.419 2.507 10 0 DFAERN Cc1ccc([S@@](=O)C[C@H]2CCN(C(=O)OC(C)(C)C)C2)nc1 ZINC000095090126 193422190 /nfs/dbraw/zinc/42/21/90/193422190.db2.gz CVHASUBMRQXDQV-WHEQGISXSA-N 0 0 324.446 2.755 10 0 DFAERN Cc1cc(C)nc(SCC(=O)Nc2cccnc2Cl)n1 ZINC000008335101 181550267 /nfs/dbraw/zinc/55/02/67/181550267.db2.gz MBKCSSBSDAFNJV-UHFFFAOYSA-N 0 0 308.794 2.873 10 0 DFAERN Cc1cc(C(=O)Nc2nnc(-c3ccc(C)c(C)c3)o2)nn1C ZINC000009001916 181596708 /nfs/dbraw/zinc/59/67/08/181596708.db2.gz YEDWDOHZIXRQLL-UHFFFAOYSA-N 0 0 311.345 2.648 10 0 DFAERN CCNC(=O)c1csc(Nc2ccc(OC)cc2OC)n1 ZINC000009209031 181607531 /nfs/dbraw/zinc/60/75/31/181607531.db2.gz OQVCHFZREVQAJE-UHFFFAOYSA-N 0 0 307.375 2.654 10 0 DFAERN CC(C)(C)C(=O)NC[C@H]1CN(c2ccc(Cl)cc2)C(=O)O1 ZINC000009071174 181600825 /nfs/dbraw/zinc/60/08/25/181600825.db2.gz PULHRIPBRKODCN-LBPRGKRZSA-N 0 0 310.781 2.828 10 0 DFAERN COc1ccc(CNC(=S)NC(=O)c2ccccc2F)cc1 ZINC000013622554 181869486 /nfs/dbraw/zinc/86/94/86/181869486.db2.gz HMWRBHXSWJUBLF-UHFFFAOYSA-N 0 0 318.373 2.639 10 0 DFAERN Nc1c(Br)cc(Br)cc1-c1ncno1 ZINC000062825249 399174154 /nfs/dbraw/zinc/17/41/54/399174154.db2.gz DYKAFPVWWFKREK-UHFFFAOYSA-N 0 0 318.956 2.844 10 0 DFAERN C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)NCCc1ccccc1 ZINC000015332065 181997187 /nfs/dbraw/zinc/99/71/87/181997187.db2.gz HLLXTLUIBDPZBW-CYBMUJFWSA-N 0 0 313.353 2.542 10 0 DFAERN CCC(CC)NC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2C)C1 ZINC000015465992 182004104 /nfs/dbraw/zinc/00/41/04/182004104.db2.gz XDKFPRKLTKVPME-CQSZACIVSA-N 0 0 302.418 2.961 10 0 DFAERN CC[C@@H](C(=O)Nc1ccccc1)N1c2ccccc2C(=O)C1=O ZINC000016891782 182062284 /nfs/dbraw/zinc/06/22/84/182062284.db2.gz YHEBXTPQTYZVCK-AWEZNQCLSA-N 0 0 308.337 2.633 10 0 DFAERN CCN(c1ccccc1)[C@@H]1CC(=O)N(c2ccc(O)cc2)C1=O ZINC000016901698 182062959 /nfs/dbraw/zinc/06/29/59/182062959.db2.gz BYQUSJLBTAGRAI-MRXNPFEDSA-N 0 0 310.353 2.551 10 0 DFAERN Brc1cccc(Br)c1OC[C@@H]1CO1 ZINC000019421651 182122274 /nfs/dbraw/zinc/12/22/74/182122274.db2.gz SGNMLJGAZINKBW-LURJTMIESA-N 0 0 307.969 2.989 10 0 DFAERN CC(=O)NCCNc1c(Br)cnc2ccccc21 ZINC000019721200 182138305 /nfs/dbraw/zinc/13/83/05/182138305.db2.gz SHLYNEFBFQSSAK-UHFFFAOYSA-N 0 0 308.179 2.545 10 0 DFAERN CN(CCn1ccnc1)C(=O)[C@@H]1CCCc2c3ccccc3[nH]c21 ZINC000019782272 182148541 /nfs/dbraw/zinc/14/85/41/182148541.db2.gz QPGRCXYZYQNLAC-MRXNPFEDSA-N 0 0 322.412 2.943 10 0 DFAERN Nc1cc(Br)ccc1Sc1nnnn1C1CC1 ZINC000019845634 182156808 /nfs/dbraw/zinc/15/68/08/182156808.db2.gz BZOBNJRBNBATDB-UHFFFAOYSA-N 0 0 312.196 2.504 10 0 DFAERN NC(=S)c1cccc(C(=O)Nc2ccc(F)c(F)c2F)c1 ZINC000019979263 182172909 /nfs/dbraw/zinc/17/29/09/182172909.db2.gz PFVCOJGDGPKVGS-UHFFFAOYSA-N 0 0 310.300 2.990 10 0 DFAERN Nc1cc(Cl)ccc1S(=O)(=O)Nc1ccccc1F ZINC000019986798 182173614 /nfs/dbraw/zinc/17/36/14/182173614.db2.gz WIDLHDCLBASRDT-UHFFFAOYSA-N 0 0 300.742 2.862 10 0 DFAERN CC(=O)NC(=S)Nc1ccc(C(=O)NC2CCCCC2)cc1 ZINC000020058680 182184463 /nfs/dbraw/zinc/18/44/63/182184463.db2.gz KDXYEVGSOSXMGT-UHFFFAOYSA-N 0 0 319.430 2.582 10 0 DFAERN COc1cccc(OC)c1OCc1ccc(C(N)=S)cc1 ZINC000020008827 182177063 /nfs/dbraw/zinc/17/70/63/182177063.db2.gz NXVRQVYWZXPELE-UHFFFAOYSA-N 0 0 303.383 2.917 10 0 DFAERN CC(C)C(=O)NC(=S)Nc1cccc(C(=O)NC(C)(C)C)c1 ZINC000020116979 182188155 /nfs/dbraw/zinc/18/81/55/182188155.db2.gz ZBJNCRFHVLXUAG-UHFFFAOYSA-N 0 0 321.446 2.684 10 0 DFAERN COc1ccc(OC)c(NC(=O)CCc2cccc(N)c2)c1 ZINC000020187166 182195336 /nfs/dbraw/zinc/19/53/36/182195336.db2.gz OMZOVYMUNSRXLW-UHFFFAOYSA-N 0 0 300.358 2.857 10 0 DFAERN CC(C)N(C)C(=O)COc1ccc(Br)cc1C=O ZINC000020307009 182205243 /nfs/dbraw/zinc/20/52/43/182205243.db2.gz MOYMWGUCVSJLSA-UHFFFAOYSA-N 0 0 314.179 2.507 10 0 DFAERN Nc1nnc(CCCOc2ccc(Br)cc2)s1 ZINC000020336568 182209381 /nfs/dbraw/zinc/20/93/81/182209381.db2.gz WGOTWJMBNGUPLB-UHFFFAOYSA-N 0 0 314.208 2.894 10 0 DFAERN CCCNC(=O)[C@@H](C)Nc1cc(OC)c(Cl)cc1OC ZINC000020358490 182211026 /nfs/dbraw/zinc/21/10/26/182211026.db2.gz IEVIHFXSKMQYJQ-SECBINFHSA-N 0 0 300.786 2.684 10 0 DFAERN COC(=O)c1sccc1NC(=O)c1cccc(OC)c1O ZINC000020363119 182211469 /nfs/dbraw/zinc/21/14/69/182211469.db2.gz QHXOBFUQZFEBGD-UHFFFAOYSA-N 0 0 307.327 2.501 10 0 DFAERN CCC(CC)NC(=O)[C@@H]1CC(=O)N(c2cc(C)cc(C)c2)C1 ZINC000020373619 182212729 /nfs/dbraw/zinc/21/27/29/182212729.db2.gz YJXQPMLOCMFMHR-CQSZACIVSA-N 0 0 302.418 2.961 10 0 DFAERN CCC(C)(C)NC(=O)[C@@H]1CC(=O)N(c2cc(C)cc(C)c2)C1 ZINC000020373826 182212899 /nfs/dbraw/zinc/21/28/99/182212899.db2.gz IUWMNZRPTRTKLQ-CQSZACIVSA-N 0 0 302.418 2.961 10 0 DFAERN CNC(=O)NC(=O)[C@@H](C)Nc1cc(Cl)c(Cl)cc1Cl ZINC000020420206 182216034 /nfs/dbraw/zinc/21/60/34/182216034.db2.gz LTAKUUOOBQIBKL-RXMQYKEDSA-N 0 0 324.595 2.903 10 0 DFAERN CC[C@@H](CO)NC(=O)c1sc(COc2ccccc2)nc1C ZINC000020428241 182216268 /nfs/dbraw/zinc/21/62/68/182216268.db2.gz XRNASVDSNUKQIX-LBPRGKRZSA-N 0 0 320.414 2.531 10 0 DFAERN Cc1ccc(NS(=O)(=O)c2ccc(C(N)=S)cc2)c(C)c1 ZINC000020561067 182232422 /nfs/dbraw/zinc/23/24/22/182232422.db2.gz MFAOSYBQJOFTPZ-UHFFFAOYSA-N 0 0 320.439 2.738 10 0 DFAERN CCc1ccc(NS(=O)(=O)c2ccc(C(N)=S)cc2)cc1 ZINC000020559721 182232639 /nfs/dbraw/zinc/23/26/39/182232639.db2.gz AASMLJDRZAYMPG-UHFFFAOYSA-N 0 0 320.439 2.684 10 0 DFAERN NC(=S)c1cccc(NC(=O)COc2cccc(Cl)c2)c1 ZINC000020564012 182232778 /nfs/dbraw/zinc/23/27/78/182232778.db2.gz ZEVZDPZEHQVDBO-UHFFFAOYSA-N 0 0 320.801 2.992 10 0 DFAERN Nc1cc(Br)ccc1NC(=O)c1ccc(O)cc1 ZINC000020520895 182226749 /nfs/dbraw/zinc/22/67/49/182226749.db2.gz NENGEUKVLXWXLQ-UHFFFAOYSA-N 0 0 307.147 2.989 10 0 DFAERN COc1ccccc1[C@@H](C)Nc1ccc(S(N)(=O)=O)cc1 ZINC000020550676 182230135 /nfs/dbraw/zinc/23/01/35/182230135.db2.gz KWSLKFIVNYJSAP-LLVKDONJSA-N 0 0 306.387 2.516 10 0 DFAERN COC(=O)CSc1nnc(C(F)(F)F)n1-c1ccccc1 ZINC000020840690 182248520 /nfs/dbraw/zinc/24/85/20/182248520.db2.gz WWNIGRAYNZIORU-UHFFFAOYSA-N 0 0 317.292 2.551 10 0 DFAERN CC(C)Sc1cccc(C(=O)N2CCNC(=O)C2(C)C)c1 ZINC000021009694 182259619 /nfs/dbraw/zinc/25/96/19/182259619.db2.gz TVGFBPONTZNDQD-UHFFFAOYSA-N 0 0 306.431 2.538 10 0 DFAERN CCOC(=O)c1cnc(-c2ccncc2)nc1N(CC)CC ZINC000022335033 182318805 /nfs/dbraw/zinc/31/88/05/182318805.db2.gz NTNPKXFDXSSASI-UHFFFAOYSA-N 0 0 300.362 2.562 10 0 DFAERN O=C(CCc1cccc(F)c1)NCCc1nc2ccccc2[nH]1 ZINC000022371685 182320119 /nfs/dbraw/zinc/32/01/19/182320119.db2.gz OUEZCULBPKBMNM-UHFFFAOYSA-N 0 0 311.360 2.994 10 0 DFAERN Cc1nn(CN2CCOCC2)c(=S)n1-c1cccc(C)c1C ZINC000027299170 182468074 /nfs/dbraw/zinc/46/80/74/182468074.db2.gz QJKQYWLKSZOPKY-UHFFFAOYSA-N 0 0 318.446 2.618 10 0 DFAERN CN1CCN(C2=Nc3ccc(Cl)cc3Cn3cccc32)CC1 ZINC000027523585 182474556 /nfs/dbraw/zinc/47/45/56/182474556.db2.gz GMQILABIWMYHSA-UHFFFAOYSA-N 0 0 314.820 2.829 10 0 DFAERN C[C@H](Nc1cc(Br)ccc1F)C(=O)NC1CC1 ZINC000036751920 182840751 /nfs/dbraw/zinc/84/07/51/182840751.db2.gz SLQCZYCFOPISCR-ZETCQYMHSA-N 0 0 301.159 2.667 10 0 DFAERN CCOC(=O)[C@@H](NCC(F)(F)F)c1cc(C)c(O)c(C)c1 ZINC000037973909 182946581 /nfs/dbraw/zinc/94/65/81/182946581.db2.gz IUYCBOURFVNRRS-NSHDSACASA-N 0 0 305.296 2.765 10 0 DFAERN CCOC(=O)[C@@](C)(NCC(F)(F)F)c1cc(F)ccc1F ZINC000037973719 182946841 /nfs/dbraw/zinc/94/68/41/182946841.db2.gz CUAQBZOAKYJPQC-LBPRGKRZSA-N 0 0 311.250 2.895 10 0 DFAERN Nc1ccc(Cl)cc1S(=O)(=O)NCCc1cccs1 ZINC000037928903 182938503 /nfs/dbraw/zinc/93/85/03/182938503.db2.gz ILGZGPQNWGDFJH-UHFFFAOYSA-N 0 0 316.835 2.505 10 0 DFAERN Nc1cc(Br)c2nsnc2c1Br ZINC000038885699 183012454 /nfs/dbraw/zinc/01/24/54/183012454.db2.gz DYSNLPMXWZHWCO-UHFFFAOYSA-N 0 0 308.986 2.799 10 0 DFAERN c1cc(CCNc2cnc(-c3ccc4c(c3)OCO4)cn2)ccn1 ZINC000038207869 182996119 /nfs/dbraw/zinc/99/61/19/182996119.db2.gz DRELVWFAVSDRGO-UHFFFAOYSA-N 0 0 320.352 2.922 10 0 DFAERN COCc1c(C(=O)Nc2cccc(C)c2)nnn1-c1ccccc1 ZINC000040179209 183044816 /nfs/dbraw/zinc/04/48/16/183044816.db2.gz OYNNQVUBSIGVCB-UHFFFAOYSA-N 0 0 322.368 2.974 10 0 DFAERN CCCn1c(CCCCCNC(=O)COC)nc2ccccc21 ZINC000040211390 183045348 /nfs/dbraw/zinc/04/53/48/183045348.db2.gz UVTRQJPTERLUDH-UHFFFAOYSA-N 0 0 317.433 2.922 10 0 DFAERN CCOCCn1c(CCCNC(=O)C(C)C)nc2ccccc21 ZINC000040204228 183045656 /nfs/dbraw/zinc/04/56/56/183045656.db2.gz ZDLRESMEVUPRFG-UHFFFAOYSA-N 0 0 317.433 2.778 10 0 DFAERN COc1ccc(C(=O)NCCc2nc3ccccc3n2C)cc1 ZINC000040200245 183045811 /nfs/dbraw/zinc/04/58/11/183045811.db2.gz QTOYTUIIKWYNPT-UHFFFAOYSA-N 0 0 309.369 2.554 10 0 DFAERN COCC(=O)NCc1nc2ccccc2n1Cc1ccc(C)cc1 ZINC000040275377 183050647 /nfs/dbraw/zinc/05/06/47/183050647.db2.gz BEHQEOWBXIAXPQ-UHFFFAOYSA-N 0 0 323.396 2.656 10 0 DFAERN CCNC(=O)Cn1c(Cc2ccc(OC)cc2)nc2ccccc21 ZINC000040306359 183053573 /nfs/dbraw/zinc/05/35/73/183053573.db2.gz MVTRJFFZRMWIKL-UHFFFAOYSA-N 0 0 323.396 2.772 10 0 DFAERN COC(=O)CCNC(=O)/C=C/c1cccc(Cl)c1Cl ZINC000040411422 183062828 /nfs/dbraw/zinc/06/28/28/183062828.db2.gz GSJWDDWMZZSBSN-AATRIKPKSA-N 0 0 302.157 2.686 10 0 DFAERN CCNc1ncnc(Nc2ccc(Br)cc2)c1N ZINC000040707381 183121338 /nfs/dbraw/zinc/12/13/38/183121338.db2.gz USIGWHNDKHQVFY-UHFFFAOYSA-N 0 0 308.183 2.997 10 0 DFAERN Nc1c(Oc2cccnc2)ncnc1N1CCc2ccccc21 ZINC000040687430 183117902 /nfs/dbraw/zinc/11/79/02/183117902.db2.gz SJHHQNFWCBKHIC-UHFFFAOYSA-N 0 0 305.341 2.940 10 0 DFAERN Cc1ccc(Nc2ncnc(Nc3cc(C)ccn3)c2N)nc1 ZINC000040701425 183120323 /nfs/dbraw/zinc/12/03/23/183120323.db2.gz GNGDIKZDPGPNDT-UHFFFAOYSA-N 0 0 307.361 2.953 10 0 DFAERN CC(=O)Nc1ccc(Nc2ncnc(NC(C)C)c2N)cc1 ZINC000040708298 183120616 /nfs/dbraw/zinc/12/06/16/183120616.db2.gz HRWRFSGHTGYOLR-UHFFFAOYSA-N 0 0 300.366 2.581 10 0 DFAERN Nc1c(NCc2ccc(F)cc2)ncnc1Nc1ccccn1 ZINC000040779185 183133141 /nfs/dbraw/zinc/13/31/41/183133141.db2.gz NPXLJGKAKCWTCP-UHFFFAOYSA-N 0 0 310.336 2.949 10 0 DFAERN Cc1ccc(Nc2ncnc(-n3cnc4ccccc43)c2N)nc1 ZINC000040798947 183134967 /nfs/dbraw/zinc/13/49/67/183134967.db2.gz YICRIFLPZMGGKX-UHFFFAOYSA-N 0 0 317.356 2.845 10 0 DFAERN CCOC(=O)c1ccccc1Nc1ncnc(OC(C)C)c1N ZINC000040795965 183135431 /nfs/dbraw/zinc/13/54/31/183135431.db2.gz CMUBLZLLFDLDSR-UHFFFAOYSA-N 0 0 316.361 2.766 10 0 DFAERN Cc1cc(C)n(-c2ncnc(NCCc3cccs3)c2N)n1 ZINC000040802367 183135946 /nfs/dbraw/zinc/13/59/46/183135946.db2.gz JRNNSPZTLCCVTQ-UHFFFAOYSA-N 0 0 314.418 2.577 10 0 DFAERN COc1ccc(-n2nnnc2-c2cccc(N)c2)cc1Cl ZINC000042014074 183229278 /nfs/dbraw/zinc/22/92/78/183229278.db2.gz WTAGRHDFXRIAFD-UHFFFAOYSA-N 0 0 301.737 2.574 10 0 DFAERN COc1cc(NC2CCS(=O)CC2)c(OC)cc1Cl ZINC000042335551 183255128 /nfs/dbraw/zinc/25/51/28/183255128.db2.gz OXAMTZRROOPCOP-UHFFFAOYSA-N 0 0 303.811 2.680 10 0 DFAERN CCC(CC)N(CCO)S(=O)(=O)c1cccc(Cl)c1 ZINC000042515839 183278877 /nfs/dbraw/zinc/27/88/77/183278877.db2.gz FKOODZMJZCEQMV-UHFFFAOYSA-N 0 0 305.827 2.512 10 0 DFAERN O=C(NCc1ccncc1)c1ccc2cc(-c3cc[nH]n3)[nH]c2c1 ZINC000043132823 183340051 /nfs/dbraw/zinc/34/00/51/183340051.db2.gz QVAILOADAIOXPM-UHFFFAOYSA-N 0 0 317.352 2.883 10 0 DFAERN Fc1ncc(I)cc1-c1cccnc1 ZINC000047213279 183584055 /nfs/dbraw/zinc/58/40/55/183584055.db2.gz NIQNFPKRWVBDKS-UHFFFAOYSA-N 0 0 300.074 2.887 10 0 DFAERN CCN(CC)c1cnn(Cc2ccc(F)cc2)c(=O)c1Cl ZINC000047136999 183581645 /nfs/dbraw/zinc/58/16/45/183581645.db2.gz FFNQUQLKXCRIIX-UHFFFAOYSA-N 0 0 309.772 2.930 10 0 DFAERN Nc1nc(-c2ccc(S(=O)(=O)c3ccccc3)cc2)ns1 ZINC000053994453 183919555 /nfs/dbraw/zinc/91/95/55/183919555.db2.gz MLPXDXATGLZOIO-UHFFFAOYSA-N 0 0 317.395 2.620 10 0 DFAERN CCOC(=O)c1cnc(CSc2ccc(C)cc2)nc1N ZINC000058040019 184070430 /nfs/dbraw/zinc/07/04/30/184070430.db2.gz VNSNNYBIXISZEP-UHFFFAOYSA-N 0 0 303.387 2.836 10 0 DFAERN COC(=O)/C=C/C(=O)Nc1nc(-c2ccc(C)cc2)cs1 ZINC000059482662 184138941 /nfs/dbraw/zinc/13/89/41/184138941.db2.gz PFSFWBAOXDSUTF-BQYQJAHWSA-N 0 0 302.355 2.786 10 0 DFAERN COc1ccc(Nc2nc(Cl)nc(Cl)n2)c(OC)c1 ZINC000061053135 184161006 /nfs/dbraw/zinc/16/10/06/184161006.db2.gz QTAYQVIGIOVZKL-UHFFFAOYSA-N 0 0 301.133 2.939 10 0 DFAERN Nc1cc(C(=O)N2CCCCC2)c(Br)cc1F ZINC000061079423 184161228 /nfs/dbraw/zinc/16/12/28/184161228.db2.gz NOTVMAGWOWEBLH-UHFFFAOYSA-N 0 0 301.159 2.797 10 0 DFAERN CC[C@H](C)N(CCOC)C(=O)c1ccc(Br)cn1 ZINC000061874454 184191373 /nfs/dbraw/zinc/19/13/73/184191373.db2.gz LZVROEQJFITOQD-JTQLQIEISA-N 0 0 315.211 2.731 10 0 DFAERN C[C@@H]1CN(c2cc(Br)ccc2CO)CCCO1 ZINC000061919535 184195747 /nfs/dbraw/zinc/19/57/47/184195747.db2.gz QMTXUFUISHMJFN-SNVBAGLBSA-N 0 0 300.196 2.557 10 0 DFAERN Nc1n[nH]c(-c2cn[nH]c2)c1-c1ccc(Br)cc1 ZINC000062777697 184253062 /nfs/dbraw/zinc/25/30/62/184253062.db2.gz FILADCVUXDHMPS-UHFFFAOYSA-N 0 0 304.151 2.812 10 0 DFAERN O=C(CNc1cc(Cl)cc(Cl)c1)NC1CCOCC1 ZINC000062768387 184253237 /nfs/dbraw/zinc/25/32/37/184253237.db2.gz KTIXIKRLUAHRIA-UHFFFAOYSA-N 0 0 303.189 2.701 10 0 DFAERN CS(=O)(=O)CCCOc1c(Cl)cc(Cl)cc1C=O ZINC000063015139 184266986 /nfs/dbraw/zinc/26/69/86/184266986.db2.gz FEELPJQSRASGNZ-UHFFFAOYSA-N 0 0 311.186 2.619 10 0 DFAERN CCN1C(=S)N=NC1COc1ccccc1Br ZINC000064871829 184305406 /nfs/dbraw/zinc/30/54/06/184305406.db2.gz VQCNRFZQBNPNCE-UHFFFAOYSA-N 0 0 314.208 2.928 10 0 DFAERN O=C(Cn1cc(-c2ccccc2)oc1=O)NC1CCCCC1 ZINC000065255529 184318744 /nfs/dbraw/zinc/31/87/44/184318744.db2.gz UCBNDFOFOQHFME-UHFFFAOYSA-N 0 0 300.358 2.557 10 0 DFAERN CC(C)c1noc([C@@H]2CCCCN2C(=O)c2ccncc2)n1 ZINC000065286458 184321639 /nfs/dbraw/zinc/32/16/39/184321639.db2.gz WNSWUJFWNOUNQM-ZDUSSCGKSA-N 0 0 300.362 2.955 10 0 DFAERN O=S(=O)(c1cccc(-c2ccc(O)cc2F)c1)N1CCCC1 ZINC000065341243 184325514 /nfs/dbraw/zinc/32/55/14/184325514.db2.gz ALOIYUJWUXFZHH-UHFFFAOYSA-N 0 0 321.373 2.983 10 0 DFAERN CC(=O)Nc1ccccc1[C@@H]1CN(C(N)=O)c2ccccc2N1 ZINC000616583578 399487308 /nfs/dbraw/zinc/48/73/08/399487308.db2.gz JWFRZGQTVVQBLP-HNNXBMFYSA-N 0 0 310.357 2.697 10 0 DFAERN NS(=O)(=O)N1c2ccccc2CC[C@@H]1c1ccc(F)cc1 ZINC000616595721 399487664 /nfs/dbraw/zinc/48/76/64/399487664.db2.gz QTNKULPJPULREL-OAHLLOKOSA-N 0 0 306.362 2.523 10 0 DFAERN CCOC(=O)N1CCOC[C@@H](c2ccc3ccncc3c2)C1 ZINC000616598103 399487806 /nfs/dbraw/zinc/48/78/06/399487806.db2.gz OLXGXTUDKVXCFM-INIZCTEOSA-N 0 0 300.358 2.807 10 0 DFAERN CCOC(=O)N1CCCOC[C@H]1c1cccc2nnccc21 ZINC000616597782 399487897 /nfs/dbraw/zinc/48/78/97/399487897.db2.gz SHCSEQAPYPEVGR-HNNXBMFYSA-N 0 0 301.346 2.550 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@@H](c2cnnc3ccccc32)C1 ZINC000616601269 399488254 /nfs/dbraw/zinc/48/82/54/399488254.db2.gz AYZUCFWYVKJTRU-OAHLLOKOSA-N 0 0 315.373 2.938 10 0 DFAERN CS(=O)(=O)N1CCCC[C@H](c2cccc3ncccc32)C1 ZINC000616602869 399488484 /nfs/dbraw/zinc/48/84/84/399488484.db2.gz RPAHRRAHPGKNHG-ZDUSSCGKSA-N 0 0 304.415 2.764 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCC[C@H](c2ncco2)CC1 ZINC000616630227 399491682 /nfs/dbraw/zinc/49/16/82/399491682.db2.gz NIJOZLUJZDGRQK-ZDUSSCGKSA-N 0 0 306.387 2.633 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@H]1c1ncc[nH]1 ZINC000616626355 399491712 /nfs/dbraw/zinc/49/17/12/399491712.db2.gz GJSBZHLNRZBMNA-AWEZNQCLSA-N 0 0 305.403 2.716 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCC[C@@H](c2cocn2)CC1 ZINC000616629105 399491770 /nfs/dbraw/zinc/49/17/70/399491770.db2.gz QDQFNPBIQNEVQL-CYBMUJFWSA-N 0 0 306.387 2.633 10 0 DFAERN Nc1ncccc1[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 ZINC000616616020 399490241 /nfs/dbraw/zinc/49/02/41/399490241.db2.gz LLHGFQAHGYPTFH-HNNXBMFYSA-N 0 0 317.414 2.580 10 0 DFAERN CNc1ccc([C@@H]2CCN(S(=O)(=O)c3ccccc3)C2)cc1 ZINC000616613297 399490289 /nfs/dbraw/zinc/49/02/89/399490289.db2.gz KGMHZYSQUPWSOO-OAHLLOKOSA-N 0 0 316.426 2.907 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@@H]1c1cccnn1 ZINC000616624233 399490651 /nfs/dbraw/zinc/49/06/51/399490651.db2.gz ACERJYUYGYDGSN-MRXNPFEDSA-N 0 0 317.414 2.783 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@H]1c1cccc(CCO)c1 ZINC000616640256 399493618 /nfs/dbraw/zinc/49/36/18/399493618.db2.gz XOVSADYLRBFTOD-HNNXBMFYSA-N 0 0 307.390 2.530 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(CCO)cc2)CC1 ZINC000616663978 399495943 /nfs/dbraw/zinc/49/59/43/399495943.db2.gz YMUAASBAIXTIHN-MRXNPFEDSA-N 0 0 321.417 2.920 10 0 DFAERN CCOC(=O)c1ccccc1[C@H]1CCOCCN1C(=O)OCC ZINC000616658459 399496016 /nfs/dbraw/zinc/49/60/16/399496016.db2.gz LHFMUAWXIMHZFO-OAHLLOKOSA-N 0 0 321.373 2.783 10 0 DFAERN COC(=O)N1CC[C@@H](c2ccccc2C(N)=O)c2ccccc21 ZINC000616674043 399496967 /nfs/dbraw/zinc/49/69/67/399496967.db2.gz CFNRDMPDPXHGMK-ZDUSSCGKSA-N 0 0 310.353 2.894 10 0 DFAERN CNc1cccc([C@@H]2c3ccccc3CCN2S(C)(=O)=O)c1 ZINC000616680011 399497496 /nfs/dbraw/zinc/49/74/96/399497496.db2.gz KDAYYOWEZNCESC-QGZVFWFLSA-N 0 0 316.426 2.635 10 0 DFAERN CC(=O)Nc1cccc([C@H]2CN(CCO)c3ccccc3N2)c1 ZINC000616683890 399498133 /nfs/dbraw/zinc/49/81/33/399498133.db2.gz JMTGSMSNNAVYFN-QGZVFWFLSA-N 0 0 311.385 2.611 10 0 DFAERN COC(=O)N1C[C@H](c2ccc(C(N)=O)cc2)Nc2ccccc21 ZINC000616682903 399498238 /nfs/dbraw/zinc/49/82/38/399498238.db2.gz BQBXGDZHMGVFGH-CQSZACIVSA-N 0 0 311.341 2.525 10 0 DFAERN CCN1C[C@@H](S(=O)(=O)c2ccccc2)Nc2ccccc21 ZINC000616681331 399498365 /nfs/dbraw/zinc/49/83/65/399498365.db2.gz POEYRWPGTYDVSV-MRXNPFEDSA-N 0 0 302.399 2.738 10 0 DFAERN CC(=O)Nc1cccc([C@@H]2CN(CCO)c3ccccc3N2)c1 ZINC000616680934 399498410 /nfs/dbraw/zinc/49/84/10/399498410.db2.gz JMTGSMSNNAVYFN-KRWDZBQOSA-N 0 0 311.385 2.611 10 0 DFAERN NC(=O)N1CCc2ccccc2[C@H]1c1ccc2nnccc2c1 ZINC000616680794 399498505 /nfs/dbraw/zinc/49/85/05/399498505.db2.gz PWPGZCDGXHMHQH-QGZVFWFLSA-N 0 0 304.353 2.656 10 0 DFAERN CNc1ccccc1[C@H]1CN(S(C)(=O)=O)c2ccccc2N1 ZINC000616692159 399500316 /nfs/dbraw/zinc/50/03/16/399500316.db2.gz QQJDWIIYSOYEKA-OAHLLOKOSA-N 0 0 317.414 2.661 10 0 DFAERN COC(=O)N1C[C@H](c2ccc(CCO)cc2)Nc2ccccc21 ZINC000616685055 399498795 /nfs/dbraw/zinc/49/87/95/399498795.db2.gz NYPDCEXHGHYORR-MRXNPFEDSA-N 0 0 312.369 2.961 10 0 DFAERN COC(=O)N1c2ccccc2NC[C@H]1c1ccccc1C(N)=O ZINC000616686008 399498886 /nfs/dbraw/zinc/49/88/86/399498886.db2.gz GOTLVWSFTHJGCO-HNNXBMFYSA-N 0 0 311.341 2.525 10 0 DFAERN NS(=O)(=O)N1C[C@@H](c2ccccc2Cl)Cc2ccccc21 ZINC000616689226 399499634 /nfs/dbraw/zinc/49/96/34/399499634.db2.gz BMYONTJDTPZDSM-LBPRGKRZSA-N 0 0 322.817 2.690 10 0 DFAERN Cc1ccc(CNC(=O)N2CCC[C@H](c3nccs3)C2)cn1 ZINC000114823139 194695476 /nfs/dbraw/zinc/69/54/76/194695476.db2.gz CGKXKELAXMPJGZ-AWEZNQCLSA-N 0 0 316.430 2.936 10 0 DFAERN C[C@H](OC[C@H]1CCCN1C(=O)OC(C)(C)C)c1cnccn1 ZINC000095089399 299563640 /nfs/dbraw/zinc/56/36/40/299563640.db2.gz BMQXTPQIESHPQZ-QWHCGFSZSA-N 0 0 307.394 2.954 10 0 DFAERN O=C1Nc2ccc(Cl)cc2C(c2ccccc2F)=N[C@@H]1O ZINC000000715494 296399774 /nfs/dbraw/zinc/39/97/74/296399774.db2.gz FERBACJQVQVCKH-OAHLLOKOSA-N 0 0 304.708 2.587 10 0 DFAERN COc1ccc(/C=C(/C#N)C(=O)NC(=O)Nc2ccccc2)cc1 ZINC000000240368 542416080 /nfs/dbraw/zinc/41/60/80/542416080.db2.gz DWQRMKUQGNPMKH-KAMYIIQDSA-N 0 0 321.336 2.950 10 0 DFAERN Oc1ccc(OC(F)(F)F)cc1I ZINC000033373159 257130072 /nfs/dbraw/zinc/13/00/72/257130072.db2.gz WOCGRJGJXZXHSA-UHFFFAOYSA-N 0 0 304.005 2.895 10 0 DFAERN Cc1nc(CN2CCO[C@@H]3C[C@H](COCC4CC4)C[C@@H]32)cs1 ZINC000503718642 257208829 /nfs/dbraw/zinc/20/88/29/257208829.db2.gz IFHHSKOACWGIAO-HYVNUMGLSA-N 0 0 322.474 2.858 10 0 DFAERN Cc1noc([C@@H]2C[C@H]3CCN(Cc4ccc(F)cc4)C[C@H]3O2)n1 ZINC000503717370 257209312 /nfs/dbraw/zinc/20/93/12/257209312.db2.gz MUQRMMGRZNXJGN-VNQPRFMTSA-N 0 0 317.364 2.869 10 0 DFAERN CN(C[C@@H]1CN(Cc2ccccc2)CCO1)C(=O)OC(C)(C)C ZINC000306376174 543063347 /nfs/dbraw/zinc/06/33/47/543063347.db2.gz VJOVZTLHPIJFNX-MRXNPFEDSA-N 0 0 320.433 2.754 10 0 DFAERN C[C@@H](C(=O)NCCc1ccccc1)N1CCCc2c(N)cccc21 ZINC000261892630 146297011 /nfs/dbraw/zinc/29/70/11/146297011.db2.gz UGHAJSVOOKTQBX-HNNXBMFYSA-N 0 0 323.440 2.769 10 0 DFAERN COCCOCc1ccc(C[NH2+]C[C@@H](CC(C)C)C(=O)[O-])cc1 ZINC000263098187 146418636 /nfs/dbraw/zinc/41/86/36/146418636.db2.gz WBJXMQGAWFKZGB-QGZVFWFLSA-N 0 0 323.433 2.686 10 0 DFAERN COCCCOc1cccc(C[NH2+]CCC(C)(C)C(=O)[O-])c1 ZINC000263096749 146418683 /nfs/dbraw/zinc/41/86/83/146418683.db2.gz VOCHQOJZWNSUPS-UHFFFAOYSA-N 0 0 309.406 2.692 10 0 DFAERN Cn1nccc1/C=C/c1nnc([C@H]2CCO[C@@H]2C(C)(C)C)o1 ZINC000299739180 229372196 /nfs/dbraw/zinc/37/21/96/229372196.db2.gz LPFHGEKZSRNMLS-GSKXSAQWSA-N 0 0 302.378 2.892 10 0 DFAERN O[C@H]1CCCN(c2ccnc(-c3cnc4ccccc4c3)n2)C1 ZINC000065492052 425903029 /nfs/dbraw/zinc/90/30/29/425903029.db2.gz OWUMUVDVQKEYDM-HNNXBMFYSA-N 0 0 306.369 2.653 10 0 DFAERN O=C(N[C@@H](O)C(Cl)(Cl)Cl)c1cccc(Cl)c1 ZINC000003097131 425610250 /nfs/dbraw/zinc/61/02/50/425610250.db2.gz DFVBRPBORZCAPZ-QMMMGPOBSA-N 0 0 302.972 2.758 10 0 DFAERN NC(=O)c1ccc(OC(=O)c2ccc(Br)cc2)cc1 ZINC000007690232 425649113 /nfs/dbraw/zinc/64/91/13/425649113.db2.gz BLLLRHSOQNPQGP-UHFFFAOYSA-N 0 0 320.142 2.767 10 0 DFAERN COc1ccc(C[N@@H+]2Cc3cc(F)ccc3C[C@H]2C(=O)[O-])cc1 ZINC000008698981 425672201 /nfs/dbraw/zinc/67/22/01/425672201.db2.gz YUDGDJUJNRHKDA-KRWDZBQOSA-N 0 0 315.344 2.846 10 0 DFAERN O=C([O-])[C@H]1C[N@H+](Cc2ccccc2Cl)CC12CCOCC2 ZINC000008698652 425672938 /nfs/dbraw/zinc/67/29/38/425672938.db2.gz HITCRBCUNBZLTE-CYBMUJFWSA-N 0 0 309.793 2.653 10 0 DFAERN O=C(NCc1ccc(Cl)cc1)C1CCN(C(=O)C2CC2)CC1 ZINC000016024365 425782710 /nfs/dbraw/zinc/78/27/10/425782710.db2.gz NEBHEVNBAHLTGT-UHFFFAOYSA-N 0 0 320.820 2.605 10 0 DFAERN CCCCNC(=O)CSc1nc2ccccc2nc1OC ZINC000013363001 425752742 /nfs/dbraw/zinc/75/27/42/425752742.db2.gz FQELMBGKIZUSSU-UHFFFAOYSA-N 0 0 305.403 2.647 10 0 DFAERN CCNC(=S)Nc1ccccc1I ZINC000013787327 425762724 /nfs/dbraw/zinc/76/27/24/425762724.db2.gz YUYBYUJFKOBKRT-UHFFFAOYSA-N 0 0 306.172 2.598 10 0 DFAERN CN(C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O)c1ccccc1 ZINC000028388190 425821311 /nfs/dbraw/zinc/82/13/11/425821311.db2.gz OWXLNPQDZKOGNB-UHFFFAOYSA-N 0 0 317.348 2.672 10 0 DFAERN CC[C@@H](C)NC(=O)[C@H]1CCN(c2ccc(F)c(Cl)c2)C1=O ZINC000037573568 425848672 /nfs/dbraw/zinc/84/86/72/425848672.db2.gz GFQXVHCALMBBLV-MWLCHTKSSA-N 0 0 312.772 2.747 10 0 DFAERN O=C(Cc1csc(-c2cnccn2)n1)N1CCCC12CCC2 ZINC000329905119 268352534 /nfs/dbraw/zinc/35/25/34/268352534.db2.gz RJBIAEUKJQZTRE-UHFFFAOYSA-N 0 0 314.414 2.688 10 0 DFAERN Cc1nc2c(nccc2C(=O)N(C)[C@@H]2CCc3ccccc3C2)[nH]1 ZINC000332995509 268369032 /nfs/dbraw/zinc/36/90/32/268369032.db2.gz AONSXNLEEYOOEE-OAHLLOKOSA-N 0 0 320.396 2.896 10 0 DFAERN C[C@@H](c1cnn(C)c1)N(C)C(=O)Nc1cccc2c1CCO2 ZINC000332991267 268369219 /nfs/dbraw/zinc/36/92/19/268369219.db2.gz BFFGAGGWPKBFMT-NSHDSACASA-N 0 0 300.362 2.580 10 0 DFAERN O=C(c1cc2c(cc1O)CCCC2)N1CCC[C@H]1c1ncc[nH]1 ZINC000333063231 268372308 /nfs/dbraw/zinc/37/23/08/268372308.db2.gz NMCLLNDEJVAWSF-HNNXBMFYSA-N 0 0 311.385 2.971 10 0 DFAERN O=C(c1ccc2c(n1)CCCC2)N1CCC[C@H](n2cccn2)C1 ZINC000333122715 268376075 /nfs/dbraw/zinc/37/60/75/268376075.db2.gz VFNDZWKXZQHTCQ-HNNXBMFYSA-N 0 0 310.401 2.634 10 0 DFAERN O=C(N[C@H]1CCc2ccccc21)N1CC[C@H](O)CC12CCC2 ZINC000333142078 268377476 /nfs/dbraw/zinc/37/74/76/268377476.db2.gz CLAXMLCUIXDHLI-HOCLYGCPSA-N 0 0 300.402 2.763 10 0 DFAERN C[C@H]1C[C@H](NC(=O)N2CCc3c(F)cccc3C2)c2nccn21 ZINC000333154568 268378267 /nfs/dbraw/zinc/37/82/67/268378267.db2.gz GDGDNLBCQCVIHL-NHYWBVRUSA-N 0 0 314.364 2.796 10 0 DFAERN CC(C)[C@H]1N(C(=O)Nc2cn(C)nc2C2CC2)C[C@]12CCCO2 ZINC000333194459 268381584 /nfs/dbraw/zinc/38/15/84/268381584.db2.gz PCIUIJQKCMMFCT-NVXWUHKLSA-N 0 0 318.421 2.719 10 0 DFAERN O=C(Cc1noc2ccc(F)cc21)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000333210393 268382715 /nfs/dbraw/zinc/38/27/15/268382715.db2.gz ZNMOBUSWTRUIHN-GOEBONIOSA-N 0 0 318.348 2.679 10 0 DFAERN CC(C)Cn1c([C@H]2CCCO2)nnc1N1CCO[C@H]2CCC[C@H]21 ZINC000333234061 268384777 /nfs/dbraw/zinc/38/47/77/268384777.db2.gz OWEZLZHTMKTVLW-QLFBSQMISA-N 0 0 320.437 2.543 10 0 DFAERN CO[C@@]1(C)C[C@@H](N(C)C(=O)c2ccnc3[nH]c(C)nc32)C1(C)C ZINC000333260837 268387193 /nfs/dbraw/zinc/38/71/93/268387193.db2.gz MBACFRKQDVVTKQ-PXAZEXFGSA-N 0 0 316.405 2.542 10 0 DFAERN C[C@H]1CC[C@H](NC(=O)NCc2cccc(C(=O)NC3CC3)c2)C1 ZINC000333276546 268388221 /nfs/dbraw/zinc/38/82/21/268388221.db2.gz OMEQLUVUYNBCDN-LRDDRELGSA-N 0 0 315.417 2.567 10 0 DFAERN CCn1cc(C2CCN(C(=O)N[C@@H]3CC[C@@H](C)C3)CC2)cn1 ZINC000333354015 268393074 /nfs/dbraw/zinc/39/30/74/268393074.db2.gz SDSPXAMYFSSSGF-CZUORRHYSA-N 0 0 304.438 2.981 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@@H](COCc2ccccc2)C1 ZINC000113533825 426117962 /nfs/dbraw/zinc/11/79/62/426117962.db2.gz KECCCNNRVKAUBS-OAHLLOKOSA-N 0 0 307.390 2.839 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(O)(c2cnc3ccccn32)CC1 ZINC000089200951 426282994 /nfs/dbraw/zinc/28/29/94/426282994.db2.gz CWVDANPJIMRGQM-UHFFFAOYSA-N 0 0 317.389 2.553 10 0 DFAERN O=C(Nc1cc(Br)cc2n[nH]cc21)c1ccccn1 ZINC000089197387 426283085 /nfs/dbraw/zinc/28/30/85/426283085.db2.gz IWIMJTRZUQEGRH-UHFFFAOYSA-N 0 0 317.146 2.973 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H]2NN=C(c3ccccc3)[C@@H]2C1 ZINC000091365523 426341411 /nfs/dbraw/zinc/34/14/11/426341411.db2.gz KZQBKYGLJGVPNX-ZIAGYGMSSA-N 0 0 301.390 2.620 10 0 DFAERN Cc1nccnc1N(C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000095074079 426362467 /nfs/dbraw/zinc/36/24/67/426362467.db2.gz KLPFXJOLCPPUSL-CYBMUJFWSA-N 0 0 306.410 2.621 10 0 DFAERN O=C(OCc1ccccc1)N1CCC[C@H](NC(F)(F)F)C1 ZINC000095077026 426362911 /nfs/dbraw/zinc/36/29/11/426362911.db2.gz ITKSIJQBHQCRQB-LBPRGKRZSA-N 0 0 302.296 2.897 10 0 DFAERN CN(CC(=O)c1ccc[nH]1)C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000095074777 426363093 /nfs/dbraw/zinc/36/30/93/426363093.db2.gz PCTGBJOSSORDEN-UHFFFAOYSA-N 0 0 321.421 2.529 10 0 DFAERN CN(C[C@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ncccc1O ZINC000095075147 426363501 /nfs/dbraw/zinc/36/35/01/426363501.db2.gz BVJJXKDOQLMGEB-CYBMUJFWSA-N 0 0 321.421 2.871 10 0 DFAERN CN(Cc1cncs1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000095074913 426363558 /nfs/dbraw/zinc/36/35/58/426363558.db2.gz HTCDBIMKKGJMLZ-GFCCVEGCSA-N 0 0 311.451 2.974 10 0 DFAERN CC(C)(C)OC(=O)NC[C@@H]1CCCCN1CC(=O)c1ccc[nH]1 ZINC000095087406 426364011 /nfs/dbraw/zinc/36/40/11/426364011.db2.gz LYRWVFNBJHFBDC-ZDUSSCGKSA-N 0 0 321.421 2.577 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](C[S@@](=O)Cc2ccncc2)C1 ZINC000095084427 426364188 /nfs/dbraw/zinc/36/41/88/426364188.db2.gz LXMXGOWRIVLWSA-RCDICMHDSA-N 0 0 324.446 2.587 10 0 DFAERN CC(C)(C)OC(=O)N1CCCC[C@H]1C[S@@](=O)c1ccccn1 ZINC000095086789 426364191 /nfs/dbraw/zinc/36/41/91/426364191.db2.gz ROBBPSZDNSHDBL-XMHCIUCPSA-N 0 0 324.446 2.979 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](COCC(=O)c2ccccn2)C1 ZINC000095084140 426364284 /nfs/dbraw/zinc/36/42/84/426364284.db2.gz NUHXEPJPDZJFLW-ZDUSSCGKSA-N 0 0 320.389 2.538 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1C[S@@](=O)Cc1cccnc1 ZINC000095086126 426364305 /nfs/dbraw/zinc/36/43/05/426364305.db2.gz HMQSLJNSDADLLJ-RCDICMHDSA-N 0 0 324.446 2.730 10 0 DFAERN CC(C)(C)OC(=O)N1CCCC[C@H]1CNc1ncccc1O ZINC000095086457 426364385 /nfs/dbraw/zinc/36/43/85/426364385.db2.gz DGGHHGJZHXPRFB-LBPRGKRZSA-N 0 0 307.394 2.989 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@]12CCN(Cc1ccccc1)C2=O ZINC000095936732 426375231 /nfs/dbraw/zinc/37/52/31/426375231.db2.gz YTWVNYMPVIKJQV-GOSISDBHSA-N 0 0 316.401 2.799 10 0 DFAERN OCC(CO)Cc1ccc(C(F)(F)F)cc1Br ZINC000097758107 426474666 /nfs/dbraw/zinc/47/46/66/426474666.db2.gz TTZMBDGTYJFPLF-UHFFFAOYSA-N 0 0 313.113 2.611 10 0 DFAERN CCOC(=O)c1cnc(CNC(=O)OCc2ccccc2)s1 ZINC000097758562 426474764 /nfs/dbraw/zinc/47/47/64/426474764.db2.gz NDFBFVOSNXGTTQ-UHFFFAOYSA-N 0 0 320.370 2.746 10 0 DFAERN Cc1ccc(-c2ccccc2C[S@](=O)CC(N)=O)cc1C ZINC000219743404 426574459 /nfs/dbraw/zinc/57/44/59/426574459.db2.gz YRGYVEWXXARFSD-NRFANRHFSA-N 0 0 301.411 2.704 10 0 DFAERN CSc1ccc(-c2ccccc2C[S@@](=O)CC(N)=O)cc1 ZINC000219747766 426574696 /nfs/dbraw/zinc/57/46/96/426574696.db2.gz QOLMUHHRIQHNCE-OAQYLSRUSA-N 0 0 319.451 2.810 10 0 DFAERN Nc1cc(=O)c(O)cn1-c1cccc(-c2cccc3n[nH]cc32)c1 ZINC000221457979 426578655 /nfs/dbraw/zinc/57/86/55/426578655.db2.gz AJFPTFHHHQTXPB-UHFFFAOYSA-N 0 0 318.336 2.669 10 0 DFAERN C[C@@H]1CN(C(=O)c2ccc(-c3cccc(N)c3)o2)C[C@@H](C)O1 ZINC000226301039 426617957 /nfs/dbraw/zinc/61/79/57/426617957.db2.gz FHPYEFODRWTCTD-VXGBXAGGSA-N 0 0 300.358 2.778 10 0 DFAERN COc1cc(NC(=O)c2cccs2)cc2sc(=NN)[nH]c21 ZINC000226311299 426619775 /nfs/dbraw/zinc/61/97/75/426619775.db2.gz JVCVWELKWPTYKQ-UHFFFAOYSA-N 0 0 320.399 2.904 10 0 DFAERN COc1ccc(C(=O)Nc2ccc(N)cc2OC)c(OC)c1 ZINC000227147382 426624075 /nfs/dbraw/zinc/62/40/75/426624075.db2.gz HGZFDACVYYBBNU-UHFFFAOYSA-N 0 0 302.330 2.547 10 0 DFAERN C[C@@H]1CCCC[C@@H]1CNC(=O)N1CCC[C@H]1Cn1ccnc1 ZINC000246507248 426841016 /nfs/dbraw/zinc/84/10/16/426841016.db2.gz CIZYHXPKHHBFKF-OAGGEKHMSA-N 0 0 304.438 2.883 10 0 DFAERN C1CS[C@@H](c2noc([C@@H]3CCCN3C3CCOCC3)n2)C1 ZINC000333439406 271373306 /nfs/dbraw/zinc/37/33/06/271373306.db2.gz LLQATGIIEHMBJL-QWHCGFSZSA-N 0 0 309.435 2.954 10 0 DFAERN O=C(N[C@@H]1CCCc2c(O)cccc21)c1cn2c(n1)CCCC2 ZINC000333436374 271373755 /nfs/dbraw/zinc/37/37/55/271373755.db2.gz ITDJTRSPUYCMSE-CQSZACIVSA-N 0 0 311.385 2.732 10 0 DFAERN C1CS[C@H](c2noc([C@H]3CCCN3C3CCOCC3)n2)C1 ZINC000333439405 271373929 /nfs/dbraw/zinc/37/39/29/271373929.db2.gz LLQATGIIEHMBJL-OLZOCXBDSA-N 0 0 309.435 2.954 10 0 DFAERN O=C(N[C@@H]1CCCC[C@@H]1n1cccn1)[C@H]1CCc2cccnc21 ZINC000333524613 271375632 /nfs/dbraw/zinc/37/56/32/271375632.db2.gz WUVYZXCUUJPQAZ-XHSDSOJGSA-N 0 0 310.401 2.608 10 0 DFAERN O=C([C@@H]1CCCc2sccc21)N1CCC[C@@H](c2nnc[nH]2)C1 ZINC000333538652 271377998 /nfs/dbraw/zinc/37/79/98/271377998.db2.gz ZHPVMBCMZICTGL-DGCLKSJQSA-N 0 0 316.430 2.692 10 0 DFAERN CC(C)OC[C@@H](O)C[N@@H+](Cc1ccsc1)C[C@H]1CCCO1 ZINC000253376485 427202815 /nfs/dbraw/zinc/20/28/15/427202815.db2.gz UBMMGPIBSZTICD-JKSUJKDBSA-N 0 0 313.463 2.515 10 0 DFAERN COC(=O)Cc1cc(Br)cc(C(F)(F)F)c1O ZINC000260297606 427335514 /nfs/dbraw/zinc/33/55/14/427335514.db2.gz CXFGNKPYWHKZGZ-UHFFFAOYSA-N 0 0 313.069 2.889 10 0 DFAERN CCOC(=O)Cc1cc(Br)c(OC)cc1OCC ZINC000260622831 427336378 /nfs/dbraw/zinc/33/63/78/427336378.db2.gz QTYJNFQYYSDBAH-UHFFFAOYSA-N 0 0 317.179 2.962 10 0 DFAERN COC(=O)Cc1cc(C(F)(F)F)cc(Br)c1O ZINC000260683380 427336587 /nfs/dbraw/zinc/33/65/87/427336587.db2.gz WWJAZHQFMXINFN-UHFFFAOYSA-N 0 0 313.069 2.889 10 0 DFAERN O=C([C@@H]1CC(F)(F)CN1)N1CCC[C@@H](c2ccccc2)CC1 ZINC000263206495 427436505 /nfs/dbraw/zinc/43/65/05/427436505.db2.gz JTLQZCHJURODDG-CABCVRRESA-N 0 0 308.372 2.780 10 0 DFAERN O=C([O-])[C@@]12CCC[C@H]1C[N@H+](Cc1cccc(-n3cccn3)c1)C2 ZINC000263577326 427525189 /nfs/dbraw/zinc/52/51/89/427525189.db2.gz RKRBNOSNVGBCJK-MAUKXSAKSA-N 0 0 311.385 2.559 10 0 DFAERN COC(=O)c1c(N)cc(OC(F)(F)F)cc1C(F)(F)F ZINC000575637579 430087722 /nfs/dbraw/zinc/08/77/22/430087722.db2.gz FZGMAYHBQGJZMW-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN OCc1cc(F)c(OC(F)F)c(I)c1 ZINC000575658261 430088419 /nfs/dbraw/zinc/08/84/19/430088419.db2.gz DWWTVDHZUOMYAZ-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN COc1cc(OC(F)F)c(O)cc1I ZINC000575662173 430088543 /nfs/dbraw/zinc/08/85/43/430088543.db2.gz SLGYSGCMWGAOFS-UHFFFAOYSA-N 0 0 316.041 2.607 10 0 DFAERN Oc1ccc(F)c(OC(F)F)c1I ZINC000575659964 430088809 /nfs/dbraw/zinc/08/88/09/430088809.db2.gz MAMXLSFKDRLDMK-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN OCc1cc(F)cc(OC(F)F)c1I ZINC000575658837 430089234 /nfs/dbraw/zinc/08/92/34/430089234.db2.gz JAGJUABHJDKQMO-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN Cc1cc(I)c(CO)c(OC(F)F)c1 ZINC000575663731 430090513 /nfs/dbraw/zinc/09/05/13/430090513.db2.gz KEQBJIHRDPHQNR-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN COc1cc(C(F)F)cc(I)c1CO ZINC000575672067 430091201 /nfs/dbraw/zinc/09/12/01/430091201.db2.gz ZBGQGQIVZXFWEM-UHFFFAOYSA-N 0 0 314.069 2.730 10 0 DFAERN NC(=O)c1cc(Br)cc(OC(F)F)c1Cl ZINC000575676448 430091209 /nfs/dbraw/zinc/09/12/09/430091209.db2.gz INRSAMOSNHCAGH-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN COc1cc(I)c(C(F)F)cc1O ZINC000575670283 430091810 /nfs/dbraw/zinc/09/18/10/430091810.db2.gz ZDWLVIMLWLUJHY-UHFFFAOYSA-N 0 0 300.042 2.943 10 0 DFAERN COc1cc(I)c(CO)cc1C(F)F ZINC000575671219 430091813 /nfs/dbraw/zinc/09/18/13/430091813.db2.gz PYVZNUQQGHHYDR-UHFFFAOYSA-N 0 0 314.069 2.730 10 0 DFAERN NS(=O)(=O)c1cc(Br)c(Cl)cc1C(F)F ZINC000575677969 430091997 /nfs/dbraw/zinc/09/19/97/430091997.db2.gz QHONDDHPQGFDJJ-UHFFFAOYSA-N 0 0 320.542 2.688 10 0 DFAERN CCOC(=O)Cc1cc(O)cc(Br)c1OCC ZINC000575699370 430094891 /nfs/dbraw/zinc/09/48/91/430094891.db2.gz KPXYMUODBPWNGY-UHFFFAOYSA-N 0 0 303.152 2.659 10 0 DFAERN CCOC(=O)c1cc(I)c(CC)cc1N ZINC000575723910 430096786 /nfs/dbraw/zinc/09/67/86/430096786.db2.gz IQWUYOJXKIBGNX-UHFFFAOYSA-N 0 0 319.142 2.613 10 0 DFAERN Nc1cc(I)cc(F)c1Br ZINC000575722845 430097183 /nfs/dbraw/zinc/09/71/83/430097183.db2.gz NMNSZTRZIIPLIF-UHFFFAOYSA-N 0 0 315.911 2.775 10 0 DFAERN COC(=O)Cc1cc(C(F)(F)F)c(O)cc1Br ZINC000575712435 430097343 /nfs/dbraw/zinc/09/73/43/430097343.db2.gz LYTCWECFNYNKBP-UHFFFAOYSA-N 0 0 313.069 2.889 10 0 DFAERN Nc1c(O)c(C(F)(F)F)ccc1I ZINC000575727351 430097353 /nfs/dbraw/zinc/09/73/53/430097353.db2.gz CYKBTYOZVRQEAT-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN CCOC(=O)c1cc(I)cc(CC)c1N ZINC000575723723 430097612 /nfs/dbraw/zinc/09/76/12/430097612.db2.gz DKIRHRHMBYNJTD-UHFFFAOYSA-N 0 0 319.142 2.613 10 0 DFAERN COC(=O)c1cc(N)c(OC(F)(F)F)c(OC(F)(F)F)c1 ZINC000575729782 430098354 /nfs/dbraw/zinc/09/83/54/430098354.db2.gz HSMLOOUBQZJIMZ-UHFFFAOYSA-N 0 0 319.157 2.853 10 0 DFAERN COC(=O)c1cc(N)c(OC(F)F)c(OC(F)(F)F)c1 ZINC000575730994 430098484 /nfs/dbraw/zinc/09/84/84/430098484.db2.gz ZZKTUHHRCDCEQS-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN COC(=O)c1c(OC(F)(F)F)cc(N)cc1OC(F)(F)F ZINC000575729162 430098622 /nfs/dbraw/zinc/09/86/22/430098622.db2.gz BOONZNUBSGSVQC-UHFFFAOYSA-N 0 0 319.157 2.853 10 0 DFAERN Nc1c(O)ccc(I)c1C(F)(F)F ZINC000575729397 430098795 /nfs/dbraw/zinc/09/87/95/430098795.db2.gz ZVMRYVMTQVVOID-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN COC(=O)c1cc(OC(F)(F)F)cc(N)c1OC(F)(F)F ZINC000575730312 430098869 /nfs/dbraw/zinc/09/88/69/430098869.db2.gz MZXIFAKFVYSGND-UHFFFAOYSA-N 0 0 319.157 2.853 10 0 DFAERN CC(C)C[C@]1(c2ccc(Br)cc2)NC(=O)NC1=O ZINC000575310427 430076778 /nfs/dbraw/zinc/07/67/78/430076778.db2.gz XQFLWMSIAATUBA-CYBMUJFWSA-N 0 0 311.179 2.530 10 0 DFAERN COC(=O)Cc1cc(N)c(Br)cc1C(F)(F)F ZINC000575379817 430079645 /nfs/dbraw/zinc/07/96/45/430079645.db2.gz FBMJXONMOCUMHT-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN COC(=O)Cc1cc(C(F)(F)F)cc(N)c1Br ZINC000575379828 430079720 /nfs/dbraw/zinc/07/97/20/430079720.db2.gz FFFXIQJRHXDWAD-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN COC(=O)[C@@H]1C[C@@H](C(F)(F)F)CN(C(=O)OC(C)(C)C)C1 ZINC000575441412 430084674 /nfs/dbraw/zinc/08/46/74/430084674.db2.gz NONJHXVASFECAD-RKDXNWHRSA-N 0 0 311.300 2.595 10 0 DFAERN COC(=O)c1cc(OC(F)(F)F)cc(N)c1C(F)(F)F ZINC000575637988 430087118 /nfs/dbraw/zinc/08/71/18/430087118.db2.gz LWJQDFWTNPLHHC-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN COC(=O)Cc1c(N)c(OC(F)(F)F)ccc1C(F)(F)F ZINC000575638424 430087620 /nfs/dbraw/zinc/08/76/20/430087620.db2.gz SYRFQATVQHZMNG-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN CC(C)(C)OC(=O)N1CCC2(CCN[C@H]2C(F)(F)F)CC1 ZINC000091303044 277182374 /nfs/dbraw/zinc/18/23/74/277182374.db2.gz UXNQKSDMAUQSOE-SNVBAGLBSA-N 0 0 308.344 2.928 10 0 DFAERN CC(C)(C)c1nnc2cc(I)ccn21 ZINC000098180259 277279507 /nfs/dbraw/zinc/27/95/07/277279507.db2.gz PLBJSOXJTMOOPJ-UHFFFAOYSA-N 0 0 301.131 2.631 10 0 DFAERN Fc1ccc(/C=C\CNc2nnc(-c3ccncc3)o2)c(F)c1 ZINC000606443291 430554236 /nfs/dbraw/zinc/55/42/36/430554236.db2.gz IHYKDMOYUWDTII-UPHRSURJSA-N 0 0 314.295 3.535 10 0 DFAERN Cc1cc(C(=O)N2CC3(CCOCC3)c3ccccc32)nc(C)n1 ZINC000330129218 280321783 /nfs/dbraw/zinc/32/17/83/280321783.db2.gz DWMCRHASJFJYHI-UHFFFAOYSA-N 0 0 323.396 2.802 10 0 DFAERN OC1C[C@H]2CC[C@@H](C1)N2c1nc(-c2ccncc2)nc2c1CCC2 ZINC000110253482 280403548 /nfs/dbraw/zinc/40/35/48/280403548.db2.gz UKDTXLPTDWEFOC-YIONKMFJSA-N 0 0 322.412 2.519 10 0 DFAERN FC(F)[C@H]1Cc2ccc(I)cc2CN1 ZINC000013686884 294708187 /nfs/dbraw/zinc/70/81/87/294708187.db2.gz JYYZMJMUWPQGBO-SECBINFHSA-N 0 0 309.097 2.571 10 0 DFAERN N[C@H](c1ccccc1I)C(F)(F)F ZINC000072195992 295332544 /nfs/dbraw/zinc/33/25/44/295332544.db2.gz CQTLDIJKNXYAOA-SSDOTTSWSA-N 0 0 301.049 2.853 10 0 DFAERN C[C@]12CCC[C@@H]1[C@H]1C[C@@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@H]1CC2 ZINC000254507269 300870586 /nfs/dbraw/zinc/87/05/86/300870586.db2.gz IFRIPYPBJCUNAG-WVJYZQHISA-N 0 0 308.462 2.866 10 0 DFAERN Cc1ccc(S(=O)(=O)N(C)C2CCCC2)c2c1NCCC2 ZINC000038005442 301660657 /nfs/dbraw/zinc/66/06/57/301660657.db2.gz QGEAWDSTYUIDJA-UHFFFAOYSA-N 0 0 308.447 2.916 10 0 DFAERN CC(C)CCO[C@H]1CCN(C(=O)N[C@@H]2CCOC3(CCC3)C2)C1 ZINC000332994161 316296980 /nfs/dbraw/zinc/29/69/80/316296980.db2.gz DTTBJJQTVDUYRU-CVEARBPZSA-N 0 0 324.465 2.935 10 0 DFAERN O=C(NC[C@H]1CC[C@H](CNC(=O)C2CCC2)CC1)C1CCC1 ZINC000584600329 337370688 /nfs/dbraw/zinc/37/06/88/337370688.db2.gz IEENAZADTZRVRT-HDJSIYSDSA-N 0 0 306.450 2.625 10 0 DFAERN O=C1C[C@H]2CC(=O)NC[C@H]2N1C(c1ccccc1)c1ccccc1 ZINC000584619744 337370815 /nfs/dbraw/zinc/37/08/15/337370815.db2.gz AXTNQKDOGKZYPV-IAGOWNOFSA-N 0 0 320.392 2.513 10 0 DFAERN CNC(=O)c1nc2cccnn2c1-c1ccc(Cl)c(F)c1 ZINC000584606042 337371746 /nfs/dbraw/zinc/37/17/46/337371746.db2.gz XVPMLCYXSAROSC-UHFFFAOYSA-N 0 0 304.712 2.548 10 0 DFAERN CCOc1ncc(-c2cc(N)cnc2C)cc1C1(F)COC1 ZINC000584613163 337372589 /nfs/dbraw/zinc/37/25/89/337372589.db2.gz IRRPJBJSDHVBKO-UHFFFAOYSA-N 0 0 303.337 2.628 10 0 DFAERN CC(C)Oc1cc(N2CCOCC2)nc2c(Cl)nccc12 ZINC000584615980 337372863 /nfs/dbraw/zinc/37/28/63/337372863.db2.gz KGCWTMGNTNBRRQ-UHFFFAOYSA-N 0 0 307.781 2.907 10 0 DFAERN CCS(=O)(=O)CCCn1c(CO)cc2cc(Cl)ccc21 ZINC000584618930 337373341 /nfs/dbraw/zinc/37/33/41/337373341.db2.gz YHDMAOILCNGRFG-UHFFFAOYSA-N 0 0 315.822 2.612 10 0 DFAERN CC(=O)NCCC12CC3CC(C1)CC(CCNC(C)=O)(C3)C2 ZINC000584591126 337373429 /nfs/dbraw/zinc/37/34/29/337373429.db2.gz TVULFONVBBGDSP-UHFFFAOYSA-N 0 0 306.450 2.625 10 0 DFAERN O=C1c2cc(Br)ccc2CN1[C@@H]1CCCC[C@H]1O ZINC000584619677 337374608 /nfs/dbraw/zinc/37/46/08/337374608.db2.gz YRHWHBHPNXTYPZ-CHWSQXEVSA-N 0 0 310.191 2.708 10 0 DFAERN COC(=O)c1sccc1NNc1ccsc1C(=O)OC ZINC000584622578 337374995 /nfs/dbraw/zinc/37/49/95/337374995.db2.gz GJLRTWHSADFRHG-UHFFFAOYSA-N 0 0 312.372 2.822 10 0 DFAERN O=C1NCCN1c1cccc2c1cnn2-c1ccc(F)cc1F ZINC000584625067 337375377 /nfs/dbraw/zinc/37/53/77/337375377.db2.gz DSOYQFXSSQRATR-UHFFFAOYSA-N 0 0 314.295 2.833 10 0 DFAERN Cc1ccc2c(c1)N=C(CCc1ccccc1)NS2(=O)=O ZINC000584625656 337375687 /nfs/dbraw/zinc/37/56/87/337375687.db2.gz WUDPDUAOGFXXAK-UHFFFAOYSA-N 0 0 300.383 2.950 10 0 DFAERN COC(=O)c1cnc(Oc2cccc(OCC3CC3)c2)cn1 ZINC000584628207 337376316 /nfs/dbraw/zinc/37/63/16/337376316.db2.gz DJAOOGZOVRYQBF-UHFFFAOYSA-N 0 0 300.314 2.844 10 0 DFAERN CCN(CC)C(=O)c1ccc(-c2ccccc2OC)[nH]c1=O ZINC000584632778 337377224 /nfs/dbraw/zinc/37/72/24/337377224.db2.gz NWYAOFWOQSDWGQ-UHFFFAOYSA-N 0 0 300.358 2.945 10 0 DFAERN CC(C)(C)OC(=O)NCc1noc(-c2c[nH]c3ncccc23)n1 ZINC000584654641 337377726 /nfs/dbraw/zinc/37/77/26/337377726.db2.gz ZJNONEJBXYRDQA-UHFFFAOYSA-N 0 0 315.333 2.638 10 0 DFAERN COC(=O)Cc1ccc(/C=C/N2C(=O)c3ccccc3C2=O)cc1 ZINC000584655608 337377862 /nfs/dbraw/zinc/37/78/62/337377862.db2.gz OAFKRCPPJAMTIV-ZHACJKMWSA-N 0 0 321.332 2.669 10 0 DFAERN COCSc1cc(OC)ccc1I ZINC000584638714 337379655 /nfs/dbraw/zinc/37/96/55/337379655.db2.gz MZOXCVOPBVNEEG-UHFFFAOYSA-N 0 0 310.156 2.996 10 0 DFAERN CCOC(=O)Cc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2 ZINC000114723779 500694980 /nfs/dbraw/zinc/69/49/80/500694980.db2.gz RXHZJKPLJMBJDI-UHFFFAOYSA-N 0 0 320.389 2.875 10 0 DFAERN Cc1nnc([C@@H]2CCCCN2Cc2nc3cccnc3s2)[nH]1 ZINC000328666081 534556534 /nfs/dbraw/zinc/55/65/34/534556534.db2.gz CQULNQHLZRSFPS-LBPRGKRZSA-N 0 0 314.418 2.845 10 0 DFAERN COc1c(CNC(=O)[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)c(C)nn1C ZINC000154510763 521828670 /nfs/dbraw/zinc/82/86/70/521828670.db2.gz BTGDCSSUPLSPQN-RRFJBIMHSA-N 0 0 319.449 2.960 10 0 DFAERN O=S(=O)(Nc1ccc(F)cc1F)c1cccnc1Cl ZINC000035099224 527248647 /nfs/dbraw/zinc/24/86/47/527248647.db2.gz FEHUAMBAMDFDHB-UHFFFAOYSA-N 0 0 304.705 2.814 10 0 DFAERN CC(C)(C(=O)N1CCC[C@H]2CCCC[C@H]21)S(=O)(=O)C1CC1 ZINC000328856510 527508069 /nfs/dbraw/zinc/50/80/69/527508069.db2.gz XIVZOFWBXBGOAD-TZMCWYRMSA-N 0 0 313.463 2.523 10 0 DFAERN CCO[C@@H]1C[C@H](N(C)C(=O)C[C@@H]2CCCCNC2=O)C12CCC2 ZINC000329575949 527896631 /nfs/dbraw/zinc/89/66/31/527896631.db2.gz VRNHNZMFBGAABD-SOUVJXGZSA-N 0 0 322.449 2.939 10 0 DFAERN CC(C)[C@@H](C(=O)N1CCC[C@H](n2cccn2)C1)c1ccncc1 ZINC000329423164 528354420 /nfs/dbraw/zinc/35/44/20/528354420.db2.gz HQVCKAPDCXDTAX-DLBZAZTESA-N 0 0 312.417 2.881 10 0 DFAERN CCCc1nc(C)c(C(=O)N2C[C@]3(CCCO3)[C@@H]2C(C)C)o1 ZINC000329488217 528704269 /nfs/dbraw/zinc/70/42/69/528704269.db2.gz YALWBFUWYGHMCO-DOTOQJQBSA-N 0 0 306.406 2.965 10 0 DFAERN CC[C@@H]1CCCC[C@H]1OCC(=O)Nc1ccnc2ccncc21 ZINC000329691507 529290869 /nfs/dbraw/zinc/29/08/69/529290869.db2.gz DLXHFOGCBBTFRB-CXAGYDPISA-N 0 0 313.401 2.976 10 0 DFAERN COc1cc2oc(=O)cc(COC(=O)C=C(C)C)c2cc1OC ZINC000013327892 560214427 /nfs/dbraw/zinc/21/44/27/560214427.db2.gz FPXUNDFOZUOGBF-UHFFFAOYSA-N 0 0 318.325 2.820 10 0 in-vitro DFAERN C/C(=C/CN1CCC[N@@H+](Cc2ccccc2)C[C@H]1C)C(=O)[O-] ZINC000382574236 601171280 /nfs/dbraw/zinc/17/12/80/601171280.db2.gz AJDBBIWUJCDAFU-QOBZYLRHSA-N 0 0 302.418 2.614 10 0 DFAERN C/C(=C\CN1CCC[N@@H+](Cc2ccccc2)C[C@@H]1C)C(=O)[O-] ZINC000382574235 601171453 /nfs/dbraw/zinc/17/14/53/601171453.db2.gz AJDBBIWUJCDAFU-LRQZKABGSA-N 0 0 302.418 2.614 10 0 DFAERN CN(Cc1ccc(C(=O)[O-])o1)[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000381803635 602340102 /nfs/dbraw/zinc/34/01/02/602340102.db2.gz VJTYCVYFQMYZQG-OAHLLOKOSA-N 0 0 314.385 2.684 10 0 DFAERN CC(C)(C)OC(=O)N[C@H](CO)Cc1ccc(C(F)(F)F)nc1 ZINC000095642939 185382956 /nfs/dbraw/zinc/38/29/56/185382956.db2.gz WJZDICBKIPUAGV-JTQLQIEISA-N 0 0 320.311 2.529 10 0 DFAERN CSc1ncc(I)cc1OC1CC1 ZINC000095733515 185383574 /nfs/dbraw/zinc/38/35/74/185383574.db2.gz XMTRFDZGMAPQOJ-UHFFFAOYSA-N 0 0 307.156 2.949 10 0 DFAERN CSc1nc(I)ccc1OC1CC1 ZINC000095733436 185383743 /nfs/dbraw/zinc/38/37/43/185383743.db2.gz OCBDGMPMUOOQNG-UHFFFAOYSA-N 0 0 307.156 2.949 10 0 DFAERN CCN1CCO[C@@](O)(c2ccccc2)[C@H]1c1ccc(OC)cc1 ZINC000001593694 398346857 /nfs/dbraw/zinc/34/68/57/398346857.db2.gz MDPIBSWCGDZSOV-MOPGFXCFSA-N 0 0 313.397 2.934 10 0 DFAERN CN(C)C(=O)C[S@](=O)Cc1ccc2c(c1)Cc1ccccc1-2 ZINC000219956637 398347083 /nfs/dbraw/zinc/34/70/83/398347083.db2.gz ACEXZUMWDCDBGA-JOCHJYFZSA-N 0 0 313.422 2.595 10 0 DFAERN O=C(CSCc1ccc2c(c1)Cc1ccccc1-2)NCCO ZINC000219961051 398347087 /nfs/dbraw/zinc/34/70/87/398347087.db2.gz VWLDYPNTYQGOFB-UHFFFAOYSA-N 0 0 313.422 2.600 10 0 DFAERN CCc1ocnc1C(=O)N1CCN[C@@H](c2cccc(Cl)c2)C1 ZINC000328674903 231300508 /nfs/dbraw/zinc/30/05/08/231300508.db2.gz KFXUOXNSCGZRGO-CYBMUJFWSA-N 0 0 319.792 2.677 10 0 DFAERN COC(=O)c1cc(OCc2cc(OC)ccc2OC)ccc1O ZINC000000005587 398345418 /nfs/dbraw/zinc/34/54/18/398345418.db2.gz AONNOPWDVAGRDD-UHFFFAOYSA-N 0 0 318.325 2.775 10 0 DFAERN CCc1cc(C(F)(F)F)c(S(N)(=O)=O)c(C(F)(F)F)c1 ZINC000514280426 398356803 /nfs/dbraw/zinc/35/68/03/398356803.db2.gz XENDDNJPRNEZFK-UHFFFAOYSA-N 0 0 321.242 2.934 10 0 DFAERN O=C1CCN(c2c(Br)cccc2Br)C1 ZINC000232130842 398358326 /nfs/dbraw/zinc/35/83/26/398358326.db2.gz JIXNGLNXTYITIL-UHFFFAOYSA-N 0 0 318.996 2.991 10 0 DFAERN C[C@@H]1COCCN(Cc2nc3c4ccccc4oc3c(=O)[nH]2)C1 ZINC000328698789 231312166 /nfs/dbraw/zinc/31/21/66/231312166.db2.gz VFZQOBKFISBYEA-NSHDSACASA-N 0 0 313.357 2.550 10 0 DFAERN O=C(C[C@H]1CCCCNC1=O)N1CCn2c3ccccc3nc21 ZINC000328747854 231327776 /nfs/dbraw/zinc/32/77/76/231327776.db2.gz BFDLQRYPOZPNNH-GFCCVEGCSA-N 0 0 312.373 2.530 10 0 DFAERN Cc1cc([C@@H]2CCCN(C(=O)C[C@@H]3CCCCC(=O)N3)C2)[nH]n1 ZINC000328780169 231341373 /nfs/dbraw/zinc/34/13/73/231341373.db2.gz JCJMVIACYFJIBY-KGLIPLIRSA-N 0 0 318.421 2.713 10 0 DFAERN O=C(C[C@H]1CCCCC(=O)N1)N1CCC([C@H]2CCCO2)CC1 ZINC000328850037 231365931 /nfs/dbraw/zinc/36/59/31/231365931.db2.gz WIOSMCSNKHEQRA-HUUCEWRRSA-N 0 0 308.422 2.693 10 0 DFAERN Fc1cnc(OC(F)(F)F)c(I)c1 ZINC000238584095 398378185 /nfs/dbraw/zinc/37/81/85/398378185.db2.gz VTRIRJDEPWILGQ-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN Fc1c(I)nccc1OC(F)(F)F ZINC000238565422 398378199 /nfs/dbraw/zinc/37/81/99/398378199.db2.gz CYVIASSNPMIZOQ-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN Fc1ccc(I)nc1OC(F)(F)F ZINC000238530106 398378211 /nfs/dbraw/zinc/37/82/11/398378211.db2.gz HYDXTWRMMQAKEH-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN Cc1cc(I)c(OC(F)(F)F)cn1 ZINC000238544375 398378247 /nfs/dbraw/zinc/37/82/47/398378247.db2.gz XEVLALWWPRNAHD-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN Cc1ccnc(I)c1OC(F)(F)F ZINC000238470351 398378378 /nfs/dbraw/zinc/37/83/78/398378378.db2.gz SSJNGKSWKSYQCG-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN Cc1ccc(OC(F)(F)F)c(I)n1 ZINC000238463050 398378426 /nfs/dbraw/zinc/37/84/26/398378426.db2.gz UOQJRTMHVFBIPY-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN Fc1cc(I)c(OC(F)(F)F)cn1 ZINC000238601999 398378496 /nfs/dbraw/zinc/37/84/96/398378496.db2.gz FYADRADKBNGGBB-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN Cc1c(I)nccc1OC(F)(F)F ZINC000238509759 398378561 /nfs/dbraw/zinc/37/85/61/398378561.db2.gz JARJSTQCORKFLM-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN COc1cc(C(N)=O)c(F)cc1Nc1ncnc2sccc21 ZINC000090516448 185299881 /nfs/dbraw/zinc/29/98/81/185299881.db2.gz WSHADEWETXAJGT-UHFFFAOYSA-N 0 0 318.333 2.682 10 0 DFAERN COC[C@H]1[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1 ZINC000090555964 185303081 /nfs/dbraw/zinc/30/30/81/185303081.db2.gz JLCHRJQURIWYHN-UBFHEZILSA-N 0 0 317.410 2.756 10 0 DFAERN O=c1ccsn1Cc1ccc(I)cc1 ZINC000090560774 185303651 /nfs/dbraw/zinc/30/36/51/185303651.db2.gz FRNBEDZGTNFIFE-UHFFFAOYSA-N 0 0 317.151 2.563 10 0 DFAERN Clc1cnc(N2CCC(c3noc(C4CC4)n3)CC2)nc1 ZINC000329732054 231612039 /nfs/dbraw/zinc/61/20/39/231612039.db2.gz INRIEPSAJJDNLI-UHFFFAOYSA-N 0 0 305.769 2.774 10 0 DFAERN CC[C@H](NC(=O)NC[C@H]1CC(=O)N(C2CC2)C1)c1cccs1 ZINC000181502039 199306990 /nfs/dbraw/zinc/30/69/90/199306990.db2.gz VITCUTAHYTWRSS-YPMHNXCESA-N 0 0 321.446 2.509 10 0 DFAERN CC[C@H](NC(=O)N1CC(=O)N[C@H]2CCCC[C@H]21)c1cccs1 ZINC000247668202 398403255 /nfs/dbraw/zinc/40/32/55/398403255.db2.gz ZBCXMXYOTDQVRL-RWMBFGLXSA-N 0 0 321.446 2.652 10 0 DFAERN CCC(CC)n1nccc1C(=O)N1CCC[C@H]1c1ncc[nH]1 ZINC000329220430 282304531 /nfs/dbraw/zinc/30/45/31/282304531.db2.gz BIVYUUCQTXURPI-ZDUSSCGKSA-N 0 0 301.394 2.945 10 0 DFAERN CC1(C)N=C(C(=O)c2ccccc2)N(O)[C@@]1(N)c1ccccc1 ZINC000022874053 398421262 /nfs/dbraw/zinc/42/12/62/398421262.db2.gz QDJXZKGAKAJZLE-SFHVURJKSA-N 0 0 309.369 2.563 10 0 DFAERN CN(CCc1ccccc1O)C(=O)C[C@@H]1CCCCC(=O)N1 ZINC000328641279 529934816 /nfs/dbraw/zinc/93/48/16/529934816.db2.gz FMNBRSIZEVQTBN-AWEZNQCLSA-N 0 0 304.390 2.682 10 0 DFAERN CCOc1ccc(NC(=O)c2ccc3c(c2)OCCO3)c(N)c1 ZINC000226347777 201776622 /nfs/dbraw/zinc/77/66/22/201776622.db2.gz RCRIURZIMWLJLT-UHFFFAOYSA-N 0 0 314.341 2.691 10 0 DFAERN Nc1c(Br)cc(Br)cc1CN1CCC1 ZINC000306273794 398507870 /nfs/dbraw/zinc/50/78/70/398507870.db2.gz CDYSTAYXORERHO-UHFFFAOYSA-N 0 0 320.028 3.000 10 0 DFAERN C[C@]1(c2nsc(I)n2)CCCS1 ZINC000307187786 398510760 /nfs/dbraw/zinc/51/07/60/398510760.db2.gz QGIPRANBBFPGAJ-SSDOTTSWSA-N 0 0 312.201 2.885 10 0 DFAERN COc1cc(C(C)=O)c(OC)cc1I ZINC000307262251 398510827 /nfs/dbraw/zinc/51/08/27/398510827.db2.gz WPOPFPXDIAISOA-UHFFFAOYSA-N 0 0 306.099 2.511 10 0 DFAERN COC(=O)c1sc(-c2cc(OC)c(OC)c(OC)c2)cc1N ZINC000314332515 398519581 /nfs/dbraw/zinc/51/95/81/398519581.db2.gz JHSYTTMXJBIMIS-UHFFFAOYSA-N 0 0 323.370 2.810 10 0 DFAERN N#Cc1c(F)c(F)c(I)c(F)c1F ZINC000033791226 398546255 /nfs/dbraw/zinc/54/62/55/398546255.db2.gz ZVHQBNGXXDOHJG-UHFFFAOYSA-N 0 0 300.980 2.719 10 0 DFAERN COc1ccc(OCC(=O)COc2ccc(OC)cc2)cc1 ZINC000033827061 398546475 /nfs/dbraw/zinc/54/64/75/398546475.db2.gz GMFIBGKIWYLJPE-UHFFFAOYSA-N 0 0 302.326 2.731 10 0 DFAERN CCc1cc(I)c2c(c1)C(=O)CCN2 ZINC000033948953 398547071 /nfs/dbraw/zinc/54/70/71/398547071.db2.gz BWBFAUULYRQFQW-UHFFFAOYSA-N 0 0 301.127 2.852 10 0 DFAERN CC(C)CN1C(=O)C(=O)c2cc(Br)cc(F)c21 ZINC000033494340 398545069 /nfs/dbraw/zinc/54/50/69/398545069.db2.gz QJTYJJCYKXHDNZ-UHFFFAOYSA-N 0 0 300.127 2.774 10 0 DFAERN Nc1ccccc1S(=O)(=O)Nc1cccc(Cl)c1F ZINC000034957189 398549658 /nfs/dbraw/zinc/54/96/58/398549658.db2.gz QTMKPJJGOWIDDC-UHFFFAOYSA-N 0 0 300.742 2.862 10 0 DFAERN O=S(=O)(CCCCl)Nc1cccc(Br)c1 ZINC000036881898 398554070 /nfs/dbraw/zinc/55/40/70/398554070.db2.gz RMEDOYLCNSRZEG-UHFFFAOYSA-N 0 0 312.616 2.820 10 0 DFAERN COC(=O)c1cccc(COc2ccc(OC)c(C=O)c2)c1 ZINC000036407724 398553117 /nfs/dbraw/zinc/55/31/17/398553117.db2.gz TXXBJQUWMJGBLQ-UHFFFAOYSA-N 0 0 300.310 2.873 10 0 DFAERN Cc1c(N)onc1-c1ccc(I)cc1 ZINC000036937134 398554323 /nfs/dbraw/zinc/55/43/23/398554323.db2.gz OSVFBTTUROERDR-UHFFFAOYSA-N 0 0 300.099 2.837 10 0 DFAERN CCN(CC)S(=O)(=O)c1ccc([C@H](O)c2ccccc2)cc1 ZINC000039157785 398558125 /nfs/dbraw/zinc/55/81/25/398558125.db2.gz BRVHUJBTSGDNJO-QGZVFWFLSA-N 0 0 319.426 2.799 10 0 DFAERN CC[C@@H](C)n1ncc(Br)c(Br)c1=O ZINC000040931295 398563672 /nfs/dbraw/zinc/56/36/72/398563672.db2.gz LROZWBHWVKPWJF-RXMQYKEDSA-N 0 0 309.989 2.739 10 0 DFAERN Cc1cc(N2C(=O)c3ccncc3C2=O)ccc1Br ZINC000071336781 190960012 /nfs/dbraw/zinc/96/00/12/190960012.db2.gz JKJGDHJCXILAJL-UHFFFAOYSA-N 0 0 317.142 2.953 10 0 DFAERN CONC(=O)c1cc(Br)c(Br)s1 ZINC000070267307 398594045 /nfs/dbraw/zinc/59/40/45/398594045.db2.gz VUJJSIWGGYJZNC-UHFFFAOYSA-N 0 0 314.986 2.564 10 0 DFAERN CC(C)OCCCNC(=O)c1cc(Br)ccc1N ZINC000071697819 191008601 /nfs/dbraw/zinc/00/86/01/191008601.db2.gz DGNDIKMGXADCIT-UHFFFAOYSA-N 0 0 315.211 2.576 10 0 DFAERN O=C(NC[C@H]1CCCO1)c1cnc2[nH]cc(-c3ccoc3)c2c1 ZINC000140679539 186027891 /nfs/dbraw/zinc/02/78/91/186027891.db2.gz KTRDQBULCIVZOA-CYBMUJFWSA-N 0 0 311.341 2.732 10 0 DFAERN N[C@H](c1ccc(I)cc1)C(F)(F)F ZINC000072190912 191073626 /nfs/dbraw/zinc/07/36/26/191073626.db2.gz PUMZJABKRABMPH-SSDOTTSWSA-N 0 0 301.049 2.853 10 0 DFAERN CCOc1cccc([C@@H]2C(=O)NCCN2Cc2ccccc2)c1 ZINC000072204011 191076114 /nfs/dbraw/zinc/07/61/14/191076114.db2.gz PGWNXTZPPGSFHY-GOSISDBHSA-N 0 0 310.397 2.758 10 0 DFAERN COC(=O)CCc1ccc(F)c(I)c1 ZINC000144397395 186034765 /nfs/dbraw/zinc/03/47/65/186034765.db2.gz PJEBGKQQXRTKEW-UHFFFAOYSA-N 0 0 308.090 2.536 10 0 DFAERN CC(C)c1ccc(NC(=O)c2nc(-c3cnccn3)no2)cc1 ZINC000044121865 398636780 /nfs/dbraw/zinc/63/67/80/398636780.db2.gz PLMHZWBLKGJBTD-UHFFFAOYSA-N 0 0 309.329 2.902 10 0 DFAERN CC[C@H](C)NC(=O)[C@@H](C)n1nc(-c2ccc(C)cc2)ccc1=O ZINC000044390979 398642441 /nfs/dbraw/zinc/64/24/41/398642441.db2.gz PNRRFXHLNSEASR-UONOGXRCSA-N 0 0 313.401 2.694 10 0 DFAERN O=C(CN1CCN(Cc2cccc(Cl)c2)CC1)c1ccco1 ZINC000044440925 398643523 /nfs/dbraw/zinc/64/35/23/398643523.db2.gz GEBPGOJTTMURBV-UHFFFAOYSA-N 0 0 318.804 2.934 10 0 DFAERN CCCN(Cc1ccsc1)S(=O)(=O)c1c(C)noc1C ZINC000044447280 398643559 /nfs/dbraw/zinc/64/35/59/398643559.db2.gz VFMTUUSGEBVXQP-UHFFFAOYSA-N 0 0 314.432 2.954 10 0 DFAERN O=C(Cc1ccccc1)NCCOc1cccc2cccnc21 ZINC000044455732 398644440 /nfs/dbraw/zinc/64/44/40/398644440.db2.gz SNBVJAVSZINLIR-UHFFFAOYSA-N 0 0 306.365 2.973 10 0 DFAERN O=Cc1cc2cc(Cl)ncc2n1S(=O)(=O)c1ccccc1 ZINC000095920044 398657219 /nfs/dbraw/zinc/65/72/19/398657219.db2.gz NDEKHCIFFLDNCA-UHFFFAOYSA-N 0 0 320.757 2.739 10 0 DFAERN Cc1ccc(N2CN(C(C)C)Cn3c(=O)c(C)c(C)nc32)cc1 ZINC000072441791 191167866 /nfs/dbraw/zinc/16/78/66/191167866.db2.gz JGRMLMGZIJXGRW-UHFFFAOYSA-N 0 0 312.417 2.946 10 0 DFAERN COCCNC(=O)c1ccc(-c2ccc3ccccc3c2)[nH]c1=O ZINC000072450739 191170117 /nfs/dbraw/zinc/17/01/17/191170117.db2.gz WDYVBQUGPAZLLJ-UHFFFAOYSA-N 0 0 322.364 2.571 10 0 DFAERN COC(=O)c1c(C)nc(C)c2c1ccn(Cc1ccccc1)c2=O ZINC000072452096 191170854 /nfs/dbraw/zinc/17/08/54/191170854.db2.gz CFKKYLFXOSRLAC-UHFFFAOYSA-N 0 0 322.364 2.848 10 0 DFAERN CC(=O)c1cccc(NC(=O)c2cnc(N3CCCC3)nc2C)c1 ZINC000072465103 191174380 /nfs/dbraw/zinc/17/43/80/191174380.db2.gz QBBAJBUGHQBWGN-UHFFFAOYSA-N 0 0 324.384 2.840 10 0 DFAERN CN1C(=O)c2cnc3n[nH]c(-c4ccc(Cl)cc4)c3c2C1=O ZINC000072470423 191175897 /nfs/dbraw/zinc/17/58/97/191175897.db2.gz MWILKTMHBAKPET-UHFFFAOYSA-N 0 0 312.716 2.504 10 0 DFAERN O=C(NCc1ccccc1)[C@H]1CC(=O)N(C2CCCCCC2)C1 ZINC000000219077 180730033 /nfs/dbraw/zinc/73/00/33/180730033.db2.gz AGKVVDXWBHXMMZ-INIZCTEOSA-N 0 0 314.429 2.874 10 0 DFAERN CCOc1cc(OC)c(OC)cc1I ZINC000396129318 398679282 /nfs/dbraw/zinc/67/92/82/398679282.db2.gz YEGHYIQOISCERP-UHFFFAOYSA-N 0 0 308.115 2.707 10 0 DFAERN CCc1c(C(=O)OC)ccc(I)c1C#N ZINC000396164412 398679930 /nfs/dbraw/zinc/67/99/30/398679930.db2.gz TWIKYULYSHJIRX-UHFFFAOYSA-N 0 0 315.110 2.512 10 0 DFAERN CCOC(=O)c1cc(I)c(C#N)cc1C ZINC000396168650 398679947 /nfs/dbraw/zinc/67/99/47/398679947.db2.gz XMPNYFYYYJPIJP-UHFFFAOYSA-N 0 0 315.110 2.648 10 0 DFAERN CCOC(=O)c1cc(C#N)c(C)cc1I ZINC000396163390 398680022 /nfs/dbraw/zinc/68/00/22/398680022.db2.gz QCTDMAIWDSMMRU-UHFFFAOYSA-N 0 0 315.110 2.648 10 0 DFAERN O=C(c1ccco1)N1CCC(c2nc(-c3ccncc3)no2)CC1 ZINC000000804304 180833628 /nfs/dbraw/zinc/83/36/28/180833628.db2.gz PZAJHOOZDRVZLC-UHFFFAOYSA-N 0 0 324.340 2.744 10 0 DFAERN CN(C)/C=C(\C(=O)c1ccc(Cl)c(Cl)c1)S(C)(=O)=O ZINC000001397046 180860523 /nfs/dbraw/zinc/86/05/23/180860523.db2.gz MABXWBSJQBPTMD-YRNVUSSQSA-N 0 0 322.213 2.624 10 0 DFAERN Brc1nnc(-c2nscc2Br)o1 ZINC000404713820 398693302 /nfs/dbraw/zinc/69/33/02/398693302.db2.gz OREBXNVDKOTWIN-UHFFFAOYSA-N 0 0 310.958 2.718 10 0 DFAERN CC1=CC(C)(C)C=C2N[C@@H](C(=O)Nc3ccccc3)CC(=O)N12 ZINC000002339184 180920485 /nfs/dbraw/zinc/92/04/85/180920485.db2.gz PWAPZMNDKIUSKK-CQSZACIVSA-N 0 0 311.385 2.601 10 0 DFAERN O=C(CNC(=O)c1ccccc1Cl)NC1CCCCCC1 ZINC000003559757 181034546 /nfs/dbraw/zinc/03/45/46/181034546.db2.gz PDJVUJYJIZMDOK-UHFFFAOYSA-N 0 0 308.809 2.909 10 0 DFAERN CC1(C)CC(OC(=O)c2ccccc2C(=O)[O-])CC(C)(C)[NH2+]1 ZINC000003622587 181041963 /nfs/dbraw/zinc/04/19/63/181041963.db2.gz RJJUFOQAFOUPOH-UHFFFAOYSA-N 0 0 305.374 2.851 10 0 DFAERN CC[C@H](CO)Nc1c2c([nH+]c3ccc(C(=O)[O-])cc31)CCC2 ZINC000004226654 181086184 /nfs/dbraw/zinc/08/61/84/181086184.db2.gz PIKJPEXOLLLTEW-LLVKDONJSA-N 0 0 300.358 2.605 10 0 DFAERN Cc1csc2nc(-c3cccc(NS(C)(=O)=O)c3)cn12 ZINC000004249117 181087997 /nfs/dbraw/zinc/08/79/97/181087997.db2.gz XWUKCZPTYQHFRP-UHFFFAOYSA-N 0 0 307.400 2.743 10 0 DFAERN CCOC(=O)c1ccsc1NC(=O)COc1ccccc1 ZINC000004281466 181092518 /nfs/dbraw/zinc/09/25/18/181092518.db2.gz AYKAMXXJOOCEHZ-UHFFFAOYSA-N 0 0 305.355 2.942 10 0 DFAERN CC(C)(C)C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1 ZINC000004888418 181168386 /nfs/dbraw/zinc/16/83/86/181168386.db2.gz SCZAZGPMLXMPCH-UHFFFAOYSA-N 0 0 317.433 2.523 10 0 DFAERN O[C@H](c1ccc(I)cc1)C(F)(F)F ZINC000112928241 398737634 /nfs/dbraw/zinc/73/76/34/398737634.db2.gz KDKUKDSHXPQFMG-SSDOTTSWSA-N 0 0 302.033 2.887 10 0 DFAERN Cc1n[nH]c(C)c1S(=O)(=O)N1CC=C(c2ccccc2)CC1 ZINC000004968665 181181136 /nfs/dbraw/zinc/18/11/36/181181136.db2.gz CBYMHIAGBOIANY-UHFFFAOYSA-N 0 0 317.414 2.505 10 0 DFAERN CC[C@H](C)c1nc(OC)c(C(=O)c2ccc(O)cc2)[nH]c1=O ZINC000005115077 181204873 /nfs/dbraw/zinc/20/48/73/181204873.db2.gz RNMOAWSVAHZYEV-VIFPVBQESA-N 0 0 302.330 2.641 10 0 DFAERN C[C@@H]1CN(c2nc(Cl)nc3nc(Cl)ccc32)C[C@H](C)O1 ZINC000115586615 398754535 /nfs/dbraw/zinc/75/45/35/398754535.db2.gz IYEJPYVGDGCWTP-OCAPTIKFSA-N 0 0 313.188 2.945 10 0 DFAERN Cc1ccc2nc(N3CCN(C(=O)C(C)C)CC3)sc2c1 ZINC000005180915 181213846 /nfs/dbraw/zinc/21/38/46/181213846.db2.gz DAFQTKSLVJLYRP-UHFFFAOYSA-N 0 0 303.431 2.909 10 0 DFAERN Cc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2cccc(C)c2C)n1 ZINC000005237896 181219535 /nfs/dbraw/zinc/21/95/35/181219535.db2.gz XGPGUSGUBTXGLA-GFCCVEGCSA-N 0 0 317.414 2.814 10 0 DFAERN Cc1ccc(NC(=O)[C@@H](C)Sc2nc(C)cc(=O)[nH]2)c(C)c1 ZINC000005237924 181220033 /nfs/dbraw/zinc/22/00/33/181220033.db2.gz DUCJUCYQVZMIOA-GFCCVEGCSA-N 0 0 317.414 2.814 10 0 DFAERN O=C1CO[C@@H](c2ccc(O)cc2F)CN1Cc1ccccc1 ZINC000116174915 398758496 /nfs/dbraw/zinc/75/84/96/398758496.db2.gz DVHNGIAMBJXODU-MRXNPFEDSA-N 0 0 301.317 2.631 10 0 DFAERN Nc1cc(-c2cncc(NCC3CCOCC3)n2)c(Cl)cn1 ZINC000116180228 398758529 /nfs/dbraw/zinc/75/85/29/398758529.db2.gz PSKLCSMWFRMQOU-UHFFFAOYSA-N 0 0 319.796 2.613 10 0 DFAERN COC(=O)c1cc(C(=O)N(C)C)ccc1OCc1ccccc1 ZINC000116764915 398762433 /nfs/dbraw/zinc/76/24/33/398762433.db2.gz DFGPSFKVVNEWGQ-UHFFFAOYSA-N 0 0 313.353 2.754 10 0 DFAERN CCCOC(=O)Nc1ccc(N)cc1I ZINC000117940483 398767657 /nfs/dbraw/zinc/76/76/57/398767657.db2.gz JDTFHINXXXYFJN-UHFFFAOYSA-N 0 0 320.130 2.832 10 0 DFAERN Nc1ccc(C(=O)Nc2ccc(Br)cc2N)cc1 ZINC000005898982 181294133 /nfs/dbraw/zinc/29/41/33/181294133.db2.gz YERZFKBPJMASGO-UHFFFAOYSA-N 0 0 306.163 2.866 10 0 DFAERN C[C@@H](NS(=O)(=O)C1CCOCC1)c1ccc(F)cc1Cl ZINC000128735562 398830408 /nfs/dbraw/zinc/83/04/08/398830408.db2.gz YSNWFYOAJGERBB-SECBINFHSA-N 0 0 321.801 2.639 10 0 DFAERN O=C1OCCCN1c1ccccc1I ZINC000133324132 398860631 /nfs/dbraw/zinc/86/06/31/398860631.db2.gz ILCCEZNWLGVEFD-UHFFFAOYSA-N 0 0 303.099 2.638 10 0 DFAERN CC[C@@H](C)C(=O)N[C@@H]1CCCN1C(=O)/C=C/c1ccccc1 ZINC000005922007 181296405 /nfs/dbraw/zinc/29/64/05/181296405.db2.gz KZAOEMMZRGEBST-YQNRRXMVSA-N 0 0 300.402 2.811 10 0 DFAERN CN(C)c1cccc(C2(O)CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000141275738 398895070 /nfs/dbraw/zinc/89/50/70/398895070.db2.gz FXAWPMWHTWHTSM-UHFFFAOYSA-N 0 0 320.433 2.971 10 0 DFAERN CCO[C@H]1C[C@H]1C(=O)Nc1cc(Br)cc(C)c1N ZINC000186519040 199968152 /nfs/dbraw/zinc/96/81/52/199968152.db2.gz OJJHOPJJOBNVJS-KOLCDFICSA-N 0 0 313.195 2.703 10 0 DFAERN CCOC(=O)c1c(C)c(C(=O)OC(C)(C)C)[nH]c1[C@@H](O)C1CC1 ZINC000143133069 398900761 /nfs/dbraw/zinc/90/07/61/398900761.db2.gz IZYWPTFQCILEJO-AWEZNQCLSA-N 0 0 323.389 2.899 10 0 DFAERN Cc1ccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)cc1N ZINC000143982913 398903540 /nfs/dbraw/zinc/90/35/40/398903540.db2.gz PLTFVLDVIJNKBM-UHFFFAOYSA-N 0 0 323.356 2.761 10 0 DFAERN CCOC(=O)NCc1ccc(C(=O)OC)cc1C(F)(F)F ZINC000144195683 398904669 /nfs/dbraw/zinc/90/46/69/398904669.db2.gz YBBQFDMUBXMCMY-UHFFFAOYSA-N 0 0 305.252 2.738 10 0 DFAERN COC(=O)CCCCCCC(=O)OCC(=O)c1ccccc1 ZINC000144694364 398906062 /nfs/dbraw/zinc/90/60/62/398906062.db2.gz FGRJGVWULZKYIR-UHFFFAOYSA-N 0 0 306.358 2.926 10 0 DFAERN NC(=O)[C@H](Nc1cncc(Br)c1)c1ccccc1F ZINC000145110887 398907674 /nfs/dbraw/zinc/90/76/74/398907674.db2.gz WRJVYRMRGSGNOW-GFCCVEGCSA-N 0 0 324.153 2.622 10 0 DFAERN CC(C)(C)OC(=O)N=C1COC[C@](C)(c2cc(N)ccc2F)N1 ZINC000145432160 398908375 /nfs/dbraw/zinc/90/83/75/398908375.db2.gz UPMMKCGAYUVFQZ-MRXNPFEDSA-N 0 0 323.368 2.577 10 0 DFAERN O=C(CN1CC[C@H](O)C1)Nc1ccc(C2CCCCC2)cc1 ZINC000145651797 398908416 /nfs/dbraw/zinc/90/84/16/398908416.db2.gz YVPWMAQIJQRJKB-KRWDZBQOSA-N 0 0 302.418 2.739 10 0 DFAERN O=c1ccn(-c2ccc(OCCCc3ccncc3)cc2)cc1O ZINC000149892101 398918636 /nfs/dbraw/zinc/91/86/36/398918636.db2.gz YYKKJGYPNCYXMX-UHFFFAOYSA-N 0 0 322.364 2.950 10 0 DFAERN CC[C@H](c1cccc(OS(=O)(=O)[O-])c1)[C@H](C)C[NH+](C)C ZINC000149925465 398918870 /nfs/dbraw/zinc/91/88/70/398918870.db2.gz HPEFZESOUVTBSA-RISCZKNCSA-N 0 0 301.408 2.560 10 0 DFAERN O=c1cc([C@H](O)Cc2ccccc2)n(-c2ccccc2)cc1O ZINC000150078443 398919420 /nfs/dbraw/zinc/91/94/20/398919420.db2.gz VNVAPWCJTXIDKT-QGZVFWFLSA-N 0 0 307.349 2.819 10 0 DFAERN O=C(c1cnn2ccncc12)N1CCC(Cc2ccccc2)CC1 ZINC000188398246 200239627 /nfs/dbraw/zinc/23/96/27/200239627.db2.gz JDAGQXIDNYIICA-UHFFFAOYSA-N 0 0 320.396 2.824 10 0 DFAERN O=C(c1cnn2ccncc12)N1CCCCC[C@H]1c1ccncc1 ZINC000188631044 200277775 /nfs/dbraw/zinc/27/77/75/200277775.db2.gz MYAVDIQMMFPCPK-INIZCTEOSA-N 0 0 321.384 2.882 10 0 DFAERN COc1ccc(/C=C2/N=C(c3ccccc3)NC2=O)c(OC)c1 ZINC000006005516 181304856 /nfs/dbraw/zinc/30/48/56/181304856.db2.gz TXTNTWDLHLGLNF-XNTDXEJSSA-N 0 0 308.337 2.621 10 0 DFAERN COc1cc2c(cc1CC/C=C/C(=O)N1CCCCC1)OCO2 ZINC000006017765 181306379 /nfs/dbraw/zinc/30/63/79/181306379.db2.gz AZNMXIXFMAWPME-XBXARRHUSA-N 0 0 317.385 2.925 10 0 DFAERN CCc1ccc(-c2nc(I)no2)s1 ZINC000158617402 398958272 /nfs/dbraw/zinc/95/82/72/398958272.db2.gz IQSPMRJQQWYDTC-UHFFFAOYSA-N 0 0 306.128 2.965 10 0 DFAERN Cc1ncccc1Nc1ncc(I)cn1 ZINC000159226382 398963641 /nfs/dbraw/zinc/96/36/41/398963641.db2.gz URZXPQSGFIHITQ-UHFFFAOYSA-N 0 0 312.114 2.528 10 0 DFAERN CCC[C@@H]1CCN(c2ncncc2I)C1 ZINC000161620072 398977189 /nfs/dbraw/zinc/97/71/89/398977189.db2.gz QTUSCSAQPRIUPK-SECBINFHSA-N 0 0 317.174 2.708 10 0 DFAERN C[C@@H]1Sc2ccc(I)cc2NC1=O ZINC000162418439 398981663 /nfs/dbraw/zinc/98/16/63/398981663.db2.gz MYAGBIOQNZHXBV-YFKPBYRVSA-N 0 0 305.140 2.724 10 0 DFAERN CCc1c(=O)nc2n(c1Cc1ccccc1)[C@@H](OC)CS2 ZINC000006425301 181340203 /nfs/dbraw/zinc/34/02/03/181340203.db2.gz VRBULHOOOOBZMQ-AWEZNQCLSA-N 0 0 302.399 2.647 10 0 DFAERN CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)CC)cc1 ZINC000006440638 181341611 /nfs/dbraw/zinc/34/16/11/181341611.db2.gz XTNSVVXSPLARQF-RYUDHWBXSA-N 0 0 312.435 2.748 10 0 DFAERN CNc1nc(Cl)c(Br)nc1Br ZINC000098177604 283699975 /nfs/dbraw/zinc/69/99/75/283699975.db2.gz GTFHWIJFJZEMSM-UHFFFAOYSA-N 0 0 301.369 2.697 10 0 DFAERN COc1ccc(C(N)=O)c(NC(=O)c2nc(C(C)C)cs2)c1 ZINC000165881993 398991746 /nfs/dbraw/zinc/99/17/46/398991746.db2.gz CQRNQRZQOUQTBY-UHFFFAOYSA-N 0 0 319.386 2.626 10 0 DFAERN COc1ccc2c3c1[nH]c(=O)n3C[C@H](C)N(CC=C(C)C)C2 ZINC000006495329 181345486 /nfs/dbraw/zinc/34/54/86/181345486.db2.gz ZMSZMWZRSMOLEJ-LBPRGKRZSA-N 0 0 301.390 2.509 10 0 DFAERN C[C@H](O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1 ZINC000167492070 398995410 /nfs/dbraw/zinc/99/54/10/398995410.db2.gz YUWWLUUVEIQJEZ-LBPRGKRZSA-N 0 0 324.396 2.936 10 0 DFAERN O=C(c1ccccc1I)C1CCOCC1 ZINC000168195755 398995453 /nfs/dbraw/zinc/99/54/53/398995453.db2.gz HDVHUMOYTPNXED-UHFFFAOYSA-N 0 0 316.138 2.901 10 0 DFAERN Cc1nc2ccccc2n1CCSc1ncnc2[nH]cnc21 ZINC000170591298 399007077 /nfs/dbraw/zinc/00/70/77/399007077.db2.gz ZXHXXZAHYYTNTK-UHFFFAOYSA-N 0 0 310.386 2.803 10 0 DFAERN CC(=O)NCCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 ZINC000006657469 181366133 /nfs/dbraw/zinc/36/61/33/181366133.db2.gz PDBFWDBEQHNYEL-UHFFFAOYSA-N 0 0 322.368 2.695 10 0 DFAERN Cc1nc2ccccc2nc1NCCN1c2ccccc2CC1=O ZINC000170641190 399012492 /nfs/dbraw/zinc/01/24/92/399012492.db2.gz DZEUPGJUCPFEBK-UHFFFAOYSA-N 0 0 318.380 2.939 10 0 DFAERN COc1ccc(CNC(=O)c2cc(CC(C)C)on2)cc1OC ZINC000006750164 181383197 /nfs/dbraw/zinc/38/31/97/181383197.db2.gz UJIJZZQKRACKJG-UHFFFAOYSA-N 0 0 318.373 2.820 10 0 DFAERN O=C1CCc2cc(S(=O)(=O)Nc3cccc(F)c3)ccc2N1 ZINC000006818380 181393950 /nfs/dbraw/zinc/39/39/50/181393950.db2.gz CBBKJQADPAHXLO-UHFFFAOYSA-N 0 0 320.345 2.511 10 0 DFAERN CN(CC1CC(O)C1)C(=O)COc1ccc(Cl)c(Cl)c1 ZINC000091490740 193064273 /nfs/dbraw/zinc/06/42/73/193064273.db2.gz KAVWOEICNZAKTO-UHFFFAOYSA-N 0 0 318.200 2.602 10 0 DFAERN Cc1ccccc1[C@H]1Cc2nc3c(cnn3C)c(N)c2C(=O)C1 ZINC000618256972 399054332 /nfs/dbraw/zinc/05/43/32/399054332.db2.gz PLVSQFHSLUOAPS-NSHDSACASA-N 0 0 306.369 2.772 10 0 DFAERN Nc1c2cnn(-c3cc(F)cc(F)c3)c2nc2c1C(=O)CCC2 ZINC000618256334 399054470 /nfs/dbraw/zinc/05/44/70/399054470.db2.gz HUSYYTVAGURMBL-UHFFFAOYSA-N 0 0 314.295 2.800 10 0 DFAERN CC=CC[C@@H]1NC(=O)N([C@@H]2CCOc3c(C)cccc32)C1=O ZINC000606443944 399071717 /nfs/dbraw/zinc/07/17/17/399071717.db2.gz HMKVYMJJSUCRFR-KBIGUFJUSA-N 0 0 300.358 2.705 10 0 DFAERN Cc1cccc(C(=O)N2CCCC[C@@H]2CO)c1Br ZINC000223891293 201661920 /nfs/dbraw/zinc/66/19/20/201661920.db2.gz YQIBYNPBMGRIRU-LLVKDONJSA-N 0 0 312.207 2.745 10 0 DFAERN O=C(c1ccc(F)c(Br)c1)N1CCCC[C@@H]1CO ZINC000223889651 201662058 /nfs/dbraw/zinc/66/20/58/201662058.db2.gz TUXXRBPGOGQXBP-SNVBAGLBSA-N 0 0 316.170 2.575 10 0 DFAERN COC(=O)CNC(=O)C(C)(C)CCCOc1cc(C)ccc1C ZINC000255982459 202916325 /nfs/dbraw/zinc/91/63/25/202916325.db2.gz KAIRZFZGBYXMIJ-UHFFFAOYSA-N 0 0 321.417 2.778 10 0 DFAERN Nc1cccc(S(=O)(=O)N2CCCCc3ccccc32)c1 ZINC000059593603 399112233 /nfs/dbraw/zinc/11/22/33/399112233.db2.gz ADKZUVQSTNJYEU-UHFFFAOYSA-N 0 0 302.399 2.800 10 0 DFAERN CCOC(=O)c1cc(-c2ccccn2)n(-c2ccc(OC)nc2)n1 ZINC000059756427 399113725 /nfs/dbraw/zinc/11/37/25/399113725.db2.gz DWEDUZCYRRYTFT-UHFFFAOYSA-N 0 0 324.340 2.515 10 0 DFAERN Cc1noc(C)c1CNC(=O)c1ccc(Br)cc1N ZINC000094046936 193341529 /nfs/dbraw/zinc/34/15/29/193341529.db2.gz JBXUTMNUDUBWNE-UHFFFAOYSA-N 0 0 324.178 2.566 10 0 DFAERN CN(C(=O)OC(C)(C)C)[C@H]1CCCN(CC(=O)c2ccco2)C1 ZINC000095074584 193416372 /nfs/dbraw/zinc/41/63/72/193416372.db2.gz HLQHLNRLMSLHEH-ZDUSSCGKSA-N 0 0 322.405 2.794 10 0 DFAERN O=C(N[C@@H]1CCCN(C(F)(F)F)C1)OCc1ccccc1 ZINC000095076983 193417651 /nfs/dbraw/zinc/41/76/51/193417651.db2.gz JWCXDBXZSVBPJY-GFCCVEGCSA-N 0 0 302.296 2.897 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H](C[S@@](=O)c2ccccn2)C1 ZINC000095085578 193419782 /nfs/dbraw/zinc/41/97/82/193419782.db2.gz SKGLSRZVRGSFIY-XMHCIUCPSA-N 0 0 324.446 2.836 10 0 DFAERN CC(C)(C)OC(=O)N1CCCC[C@@H]1C[S@@](=O)c1ccncc1 ZINC000095086796 193419838 /nfs/dbraw/zinc/41/98/38/193419838.db2.gz LDLCKGPPLDQMFE-DMZKTXOQSA-N 0 0 324.446 2.979 10 0 DFAERN COc1ccc([C@@H]2Oc3cc(OC)cc(OC)c3C[C@H]2O)cc1 ZINC000009186842 181605519 /nfs/dbraw/zinc/60/55/19/181605519.db2.gz NMLBREXWQRPOJH-QAPCUYQASA-N 0 0 316.353 2.750 10 0 DFAERN Cc1cccc(C(=O)NC[C@@H]2CN(c3ccccc3)C(=O)O2)c1 ZINC000009067440 181600059 /nfs/dbraw/zinc/60/00/59/181600059.db2.gz MPGHFPPPLDMQJI-MRXNPFEDSA-N 0 0 310.353 2.750 10 0 DFAERN Cc1cccc(N2C[C@H](C(=O)N3C[C@H](C)C[C@H](C)C3)CC2=O)c1 ZINC000011355087 181689327 /nfs/dbraw/zinc/68/93/27/181689327.db2.gz VEDAZQNKMWYQRV-OWCLPIDISA-N 0 0 314.429 2.852 10 0 DFAERN NN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000196686514 399189637 /nfs/dbraw/zinc/18/96/37/399189637.db2.gz FCCKZTSLSKQNDJ-UHFFFAOYSA-N 0 0 303.356 2.546 10 0 DFAERN Cc1ccc(N2C[C@@H](C(=O)NC3CCCC3)CC2=O)c(C)c1 ZINC000015465451 182003858 /nfs/dbraw/zinc/00/38/58/182003858.db2.gz HRYNXXSSQYWFIX-AWEZNQCLSA-N 0 0 300.402 2.715 10 0 DFAERN COc1ccc(NC(=O)c2cn3c(cccc3C)n2)c(OC)c1 ZINC000015654478 182010500 /nfs/dbraw/zinc/01/05/00/182010500.db2.gz CMFUDNSOCAYVHX-UHFFFAOYSA-N 0 0 311.341 2.912 10 0 DFAERN Cc1cccc(NC(=O)C2CCN(C(=O)C3CC3)CC2)c1C ZINC000016031100 182030601 /nfs/dbraw/zinc/03/06/01/182030601.db2.gz DPINZJRCDZYXBY-UHFFFAOYSA-N 0 0 300.402 2.891 10 0 DFAERN CCC(C)(C)OC(=O)CC(O)=CC(=O)COCc1ccccc1 ZINC000213954799 399205081 /nfs/dbraw/zinc/20/50/81/399205081.db2.gz ZNBKDLCYAFIGOS-UHFFFAOYSA-N 0 0 320.385 2.853 10 0 DFAERN O=C1C[C@H](Nc2ccc(Cl)cc2)C(=O)N1c1ccc(O)cc1 ZINC000016901656 182062883 /nfs/dbraw/zinc/06/28/83/182062883.db2.gz RYHDPWJIDHCFOM-AWEZNQCLSA-N 0 0 316.744 2.790 10 0 DFAERN CCN1C(=O)c2ccc(C(=O)Nc3ccccc3OC)cc2C1=O ZINC000018042150 182090415 /nfs/dbraw/zinc/09/04/15/182090415.db2.gz BFTAYZZKOLTWOD-UHFFFAOYSA-N 0 0 324.336 2.563 10 0 DFAERN COc1ccc2c(c1)[C@]13CCN(C#N)[C@H](C2)[C@@H]1[C@@H](C)CC(=O)C3 ZINC000081175396 399213921 /nfs/dbraw/zinc/21/39/21/399213921.db2.gz PZHCMXMGHSQUJV-JHQYFNNDSA-N 0 0 310.397 2.660 10 0 DFAERN NC(=O)c1ccnc(Oc2ccc(F)cc2Br)c1 ZINC000019470097 182124608 /nfs/dbraw/zinc/12/46/08/182124608.db2.gz VOLDMDOLLJROEO-UHFFFAOYSA-N 0 0 311.110 2.874 10 0 DFAERN CC(=O)Nc1ccc(NC(=O)CNc2ccc(F)cc2)cc1 ZINC000019774224 182146236 /nfs/dbraw/zinc/14/62/36/182146236.db2.gz HJRLJCCVNWLTAM-UHFFFAOYSA-N 0 0 301.321 2.835 10 0 DFAERN O=C([C@H]1CNc2ccccc2O1)N1CCc2sccc2C1 ZINC000019809585 182152749 /nfs/dbraw/zinc/15/27/49/182152749.db2.gz QVKAPXUPXUWMQR-CQSZACIVSA-N 0 0 300.383 2.506 10 0 DFAERN COc1cc(N)ccc1NC(=O)CSc1nc(C)cs1 ZINC000019984024 182173932 /nfs/dbraw/zinc/17/39/32/182173932.db2.gz WSSIJSSWDZRNBL-UHFFFAOYSA-N 0 0 309.416 2.773 10 0 DFAERN Nc1cc(Cl)ccc1NC(=O)CCN1CCCCCC1=O ZINC000019990278 182174365 /nfs/dbraw/zinc/17/43/65/182174365.db2.gz NGIFGTFVWKFPQB-UHFFFAOYSA-N 0 0 309.797 2.653 10 0 DFAERN CC[C@H](C)OC(=O)Cn1c(C)nc2sc(C)c(C)c2c1=O ZINC000019991084 182174636 /nfs/dbraw/zinc/17/46/36/182174636.db2.gz MWBXHUYORRAHDI-QMMMGPOBSA-N 0 0 308.403 2.725 10 0 DFAERN Nc1cc(=O)[nH]c(SCc2cccc(C(F)(F)F)c2)n1 ZINC000020297561 182203937 /nfs/dbraw/zinc/20/39/37/182203937.db2.gz NXQRZFRTOJLVKG-UHFFFAOYSA-N 0 0 301.293 2.663 10 0 DFAERN Ic1ccc(NC[C@@H]2CCCO2)cc1 ZINC000020359133 182211236 /nfs/dbraw/zinc/21/12/36/182211236.db2.gz AUVAADYUGSZFQC-NSHDSACASA-N 0 0 303.143 2.882 10 0 DFAERN O=C(Nc1ccc(NCCCO)nc1)c1ccc(Cl)cc1 ZINC000020381064 182213133 /nfs/dbraw/zinc/21/31/33/182213133.db2.gz FZSIIRDUVMQBFG-UHFFFAOYSA-N 0 0 305.765 2.782 10 0 DFAERN CCOC(=O)[C@@H](C)Sc1nnc(CC)n1-c1ccccc1 ZINC000020427559 182216555 /nfs/dbraw/zinc/21/65/55/182216555.db2.gz XUEQOVSKQHTHGC-LLVKDONJSA-N 0 0 305.403 2.873 10 0 DFAERN O=C1NCCCC[C@@H]1Nc1ccc(F)cc1Br ZINC000020430818 182217052 /nfs/dbraw/zinc/21/70/52/182217052.db2.gz WKWBKNGIDAWYRP-NSHDSACASA-N 0 0 301.159 2.669 10 0 DFAERN CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)CCN2 ZINC000020431780 182217258 /nfs/dbraw/zinc/21/72/58/182217258.db2.gz KRRYHXXTLWIKFX-UHFFFAOYSA-N 0 0 302.399 2.870 10 0 DFAERN CC[C@H](Nc1cccc(S(N)(=O)=O)c1)c1ccc(O)cc1 ZINC000020557965 182231786 /nfs/dbraw/zinc/23/17/86/182231786.db2.gz QUUDANFTTJHQRK-HNNXBMFYSA-N 0 0 306.387 2.603 10 0 DFAERN C[C@@H](OC[C@H]1CCCCO1)C(=O)Nc1cc(Cl)ccc1N ZINC000020562065 182232082 /nfs/dbraw/zinc/23/20/82/182232082.db2.gz KDHJSSZXYRRPLL-ZYHUDNBSSA-N 0 0 312.797 2.835 10 0 DFAERN COc1cc(NCC(=O)NCC(C)C)c(OC)cc1Cl ZINC000020565583 182233247 /nfs/dbraw/zinc/23/32/47/182233247.db2.gz CSIBCNLDPDJDAE-UHFFFAOYSA-N 0 0 300.786 2.541 10 0 DFAERN Cc1cc(C(=O)N[C@@H](C)Cn2cncn2)c(-c2ccccc2)o1 ZINC000020638006 182241500 /nfs/dbraw/zinc/24/15/00/182241500.db2.gz BEBLNSBIIKMIKQ-LBPRGKRZSA-N 0 0 310.357 2.665 10 0 DFAERN CC(C)(C)OC(=O)NC[C@@H]1CC(c2ccc(F)c(F)c2)=NO1 ZINC000097758689 193754173 /nfs/dbraw/zinc/75/41/73/193754173.db2.gz ZWLGQTOBOGAXPZ-JTQLQIEISA-N 0 0 312.316 2.983 10 0 DFAERN O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc(=O)[nH]n1 ZINC000021006911 182259567 /nfs/dbraw/zinc/25/95/67/182259567.db2.gz MFHDMILXSRZDJO-UHFFFAOYSA-N 0 0 306.325 2.766 10 0 DFAERN CCCCCC(=O)Nc1cc(NC(=O)COC)ccc1OC ZINC000021005444 182259578 /nfs/dbraw/zinc/25/95/78/182259578.db2.gz MLBAJSGDTNTELZ-UHFFFAOYSA-N 0 0 308.378 2.799 10 0 DFAERN O=C(Nc1ccc(Cl)cc1)c1cnc(N2CCCC2)nc1 ZINC000021034605 182262403 /nfs/dbraw/zinc/26/24/03/182262403.db2.gz AENUSPWHWXQQAF-UHFFFAOYSA-N 0 0 302.765 2.983 10 0 DFAERN CCc1ccc(N2C[C@@H](C(=O)NC(CC)CC)CC2=O)cc1 ZINC000021449796 182274133 /nfs/dbraw/zinc/27/41/33/182274133.db2.gz KNVQFAZPZBTOEF-AWEZNQCLSA-N 0 0 302.418 2.907 10 0 DFAERN C[C@@H](Sc1nncs1)C(=O)Nc1ccc(Cl)cc1N ZINC000021516768 182277033 /nfs/dbraw/zinc/27/70/33/182277033.db2.gz OXIUYCYOOQRUDN-ZCFIWIBFSA-N 0 0 314.823 2.893 10 0 DFAERN C[C@@H]1C[C@@]2(C)C[C@H](C(=O)O2)[C@@H]1C(=O)OCCOc1ccccc1 ZINC000022015442 182303915 /nfs/dbraw/zinc/30/39/15/182303915.db2.gz OERJGQPUNVLUNV-PXMRGAAZSA-N 0 0 318.369 2.586 10 0 DFAERN Cc1cccc(C)c1-n1nnnc1[C@H](c1ccccc1)N(C)C ZINC000022203758 182313503 /nfs/dbraw/zinc/31/35/03/182313503.db2.gz AHVYZRCZSBDFGN-KRWDZBQOSA-N 0 0 307.401 2.930 10 0 DFAERN Cc1sc2c(ncn(C3CC3)c2=O)c1C(=O)NCCC(C)C ZINC000065297533 399240867 /nfs/dbraw/zinc/24/08/67/399240867.db2.gz QQTKTPRYTYJLTO-UHFFFAOYSA-N 0 0 319.430 2.877 10 0 DFAERN Cc1cc(NCCN2CCOCC2)nc2cc(Cl)ccc12 ZINC000023634602 182365420 /nfs/dbraw/zinc/36/54/20/182365420.db2.gz IXFRVCNFPUJWKC-UHFFFAOYSA-N 0 0 305.809 2.941 10 0 DFAERN Cc1cc(C)cc(NC(=O)C2CCN(C(=O)C3CC3)CC2)c1 ZINC000023995095 182371655 /nfs/dbraw/zinc/37/16/55/182371655.db2.gz HKKAJMRRBKCYOH-UHFFFAOYSA-N 0 0 300.402 2.891 10 0 DFAERN C[C@@H](NC(=O)C1CCN(C(=O)C2CC2)CC1)c1ccccc1 ZINC000025434199 182414838 /nfs/dbraw/zinc/41/48/38/182414838.db2.gz YOYPHNQJASEYEQ-CYBMUJFWSA-N 0 0 300.402 2.512 10 0 DFAERN CCn1ncc(Br)c1C(=O)Nc1nc(C)cs1 ZINC000027489485 182473484 /nfs/dbraw/zinc/47/34/84/182473484.db2.gz DLZGHTVPTABXKO-UHFFFAOYSA-N 0 0 315.196 2.683 10 0 DFAERN O=S(=O)(Cc1ccccc1)Nc1ccc(-n2cccn2)cc1 ZINC000027917836 182498066 /nfs/dbraw/zinc/49/80/66/182498066.db2.gz GEMARUVSUFTKFY-UHFFFAOYSA-N 0 0 313.382 2.814 10 0 DFAERN O=C(/C=C\c1cccs1)Nc1cnn(C2CCOCC2)c1 ZINC000101322568 193810571 /nfs/dbraw/zinc/81/05/71/193810571.db2.gz MZOUVUAMIMKSLH-ARJAWSKDSA-N 0 0 303.387 2.948 10 0 DFAERN O=S1(=O)CCC(n2c3ccc(F)cc3[nH]c2=S)CC1 ZINC000036898744 182851704 /nfs/dbraw/zinc/85/17/04/182851704.db2.gz GHJDDSIWDQTNAE-UHFFFAOYSA-N 0 0 300.380 2.588 10 0 DFAERN Cc1oncc1C(=O)Nc1c(C)cc(Br)cc1N ZINC000036739025 182839378 /nfs/dbraw/zinc/83/93/78/182839378.db2.gz MPJLHAFNXCJZKW-UHFFFAOYSA-N 0 0 310.151 2.888 10 0 DFAERN CCOC(=O)[C@@](C)(N)c1cc2cc(Br)ccc2o1 ZINC000037514813 182902889 /nfs/dbraw/zinc/90/28/89/182902889.db2.gz YGEBDKBLNRHCCZ-ZDUSSCGKSA-N 0 0 312.163 2.932 10 0 DFAERN O=C(Nc1ccccc1)[C@@H]1CCN(c2ccc(F)cc2F)C1=O ZINC000037571002 182908825 /nfs/dbraw/zinc/90/88/25/182908825.db2.gz JZDRGSGWZJXUBV-ZDUSSCGKSA-N 0 0 316.307 2.956 10 0 DFAERN Cc1ccc(C)c(N2CC[C@H](C(=O)NCc3ccccc3)C2=O)c1 ZINC000037573807 182909653 /nfs/dbraw/zinc/90/96/53/182909653.db2.gz KKIJZFJOQCAYAH-QGZVFWFLSA-N 0 0 322.408 2.973 10 0 DFAERN COC(=O)[C@H](NCC(F)(F)F)c1ccccc1OC(F)F ZINC000037973498 182946183 /nfs/dbraw/zinc/94/61/83/182946183.db2.gz LMGRDMWAZNHUJI-SECBINFHSA-N 0 0 313.222 2.654 10 0 DFAERN Cc1ccc(S(C)(=O)=O)cc1NC(=O)c1cccnc1Cl ZINC000037976927 182948728 /nfs/dbraw/zinc/94/87/28/182948728.db2.gz XAMGZMKVQIANGM-UHFFFAOYSA-N 0 0 324.789 2.699 10 0 DFAERN C[C@@](Nc1cccc(Br)c1)(C(N)=O)c1ccncc1 ZINC000037951160 182942017 /nfs/dbraw/zinc/94/20/17/182942017.db2.gz KRZDDWPSABSODQ-AWEZNQCLSA-N 0 0 320.190 2.657 10 0 DFAERN CCOc1ccc(NS(=O)(=O)c2ccnc(Cl)c2)cc1 ZINC000038008485 182961171 /nfs/dbraw/zinc/96/11/71/182961171.db2.gz HXGQBBXNILJFBC-UHFFFAOYSA-N 0 0 312.778 2.935 10 0 DFAERN CCOC(=O)CN(C(=O)c1cccc(CSC)c1)C(C)C ZINC000038013274 182963591 /nfs/dbraw/zinc/96/35/91/182963591.db2.gz FDKXNIAEXJXBDG-UHFFFAOYSA-N 0 0 309.431 2.963 10 0 DFAERN CCOc1ccc(NC(=O)Cc2csc(C)n2)cc1CO ZINC000038033690 182973696 /nfs/dbraw/zinc/97/36/96/182973696.db2.gz JKKBLMTUECWYQA-UHFFFAOYSA-N 0 0 306.387 2.524 10 0 DFAERN COc1ccc([C@@H]([NH2+]C(C)C)C(=O)[O-])cc1Br ZINC000038052333 182982692 /nfs/dbraw/zinc/98/26/92/182982692.db2.gz YVDYZAMZELJQJG-LLVKDONJSA-N 0 0 302.168 2.581 10 0 DFAERN O[C@]1(C(F)(F)F)CC(c2ccc(Br)cc2)=NO1 ZINC000039004468 183013596 /nfs/dbraw/zinc/01/35/96/183013596.db2.gz UTIXPPRXNKFAPZ-SECBINFHSA-N 0 0 310.069 2.824 10 0 DFAERN COc1ccc(C=C2N[C@@H](c3cccc(OC)c3)OC2=O)cc1 ZINC000039384600 183017604 /nfs/dbraw/zinc/01/76/04/183017604.db2.gz OKSNVUZZSXVADD-LPPOOGIUSA-N 0 0 311.337 2.890 10 0 DFAERN CCOC(=O)C1(C(=O)OCC)CC[C@H](OCc2ccccc2)C1 ZINC000039927945 183023086 /nfs/dbraw/zinc/02/30/86/183023086.db2.gz DUDIGEJQZDJOPP-HNNXBMFYSA-N 0 0 320.385 2.868 10 0 DFAERN CCCCNC(=O)c1nnn(-c2ccc(Cl)cc2)c1COC ZINC000040179881 183044614 /nfs/dbraw/zinc/04/46/14/183044614.db2.gz WRZXYPKSOQSFRW-UHFFFAOYSA-N 0 0 322.796 2.597 10 0 DFAERN CCOCCn1c(CNC(=O)C(C)(C)C)nc2ccccc21 ZINC000040190344 183044878 /nfs/dbraw/zinc/04/48/78/183044878.db2.gz FVAJGEFPMGFTCN-UHFFFAOYSA-N 0 0 303.406 2.735 10 0 DFAERN CCCC(=O)NCCc1nc2ccccc2n1CCOCC ZINC000040197878 183045600 /nfs/dbraw/zinc/04/56/00/183045600.db2.gz GKRMBQBLZHGBNC-UHFFFAOYSA-N 0 0 303.406 2.532 10 0 DFAERN COCc1nc2ccccc2n1CC(=O)N(C)c1ccccc1 ZINC000040232128 183048793 /nfs/dbraw/zinc/04/87/93/183048793.db2.gz OOELRRIYIZEALM-UHFFFAOYSA-N 0 0 309.369 2.846 10 0 DFAERN Cc1c(Cl)ccc2c(O)c(C(=O)Nc3nncs3)cnc12 ZINC000040359309 183056484 /nfs/dbraw/zinc/05/64/84/183056484.db2.gz ZDZVUERRLYGVAT-UHFFFAOYSA-N 0 0 320.761 2.594 10 0 DFAERN CCc1nc2ccccc2c(=O)n1CC(=O)Nc1ccccc1 ZINC000040478680 183076045 /nfs/dbraw/zinc/07/60/45/183076045.db2.gz NUYISULCTPZLTJ-UHFFFAOYSA-N 0 0 307.353 2.598 10 0 DFAERN CC(C)C[C@@H](NC(=O)c1ccccc1)c1nnc2ncccn21 ZINC000040819093 183137745 /nfs/dbraw/zinc/13/77/45/183137745.db2.gz DUDGUMABTZSJSJ-CQSZACIVSA-N 0 0 309.373 2.642 10 0 DFAERN Nc1c(Nc2cccc3cccnc32)ncnc1-n1ccnc1 ZINC000040758531 183129406 /nfs/dbraw/zinc/12/94/06/183129406.db2.gz CWYPSFWFUWZROL-UHFFFAOYSA-N 0 0 303.329 2.536 10 0 DFAERN COc1ccc(Nc2ncnc(OC(C)C)c2N)c(OC)c1 ZINC000040754577 183129628 /nfs/dbraw/zinc/12/96/28/183129628.db2.gz FWLAJZKCGMCBPF-UHFFFAOYSA-N 0 0 304.350 2.607 10 0 DFAERN CCOc1ccc(CCC(=O)Nc2nncs2)cc1OC ZINC000041000066 183155201 /nfs/dbraw/zinc/15/52/01/183155201.db2.gz GCDAKQQPARFZQN-UHFFFAOYSA-N 0 0 307.375 2.517 10 0 DFAERN COc1ccc2c(c1)c(=O)c(C(=O)Nc1ccccc1)cn2C ZINC000041056518 183160245 /nfs/dbraw/zinc/16/02/45/183160245.db2.gz BYIDVKNVBCFTMP-UHFFFAOYSA-N 0 0 308.337 2.799 10 0 DFAERN CC(=O)c1ccccc1NC(=O)c1cn(C)c2ccccc2c1=O ZINC000041056985 183160488 /nfs/dbraw/zinc/16/04/88/183160488.db2.gz VPBBTBDFTBHINZ-UHFFFAOYSA-N 0 0 320.348 2.993 10 0 DFAERN COc1cc(CN(C)C(=O)C(C)(C)Br)ccc1O ZINC000041696452 183217769 /nfs/dbraw/zinc/21/77/69/183217769.db2.gz MOGBVFBSKFUPIX-UHFFFAOYSA-N 0 0 316.195 2.533 10 0 DFAERN COc1ccc(-c2nnnn2-c2ccc(Cl)cc2)cc1N ZINC000042014742 183229086 /nfs/dbraw/zinc/22/90/86/183229086.db2.gz UCTNEXRDXSTPET-UHFFFAOYSA-N 0 0 301.737 2.574 10 0 DFAERN COC(=O)CCN(C)C(=O)c1cc(F)c(Cl)cc1Cl ZINC000042265646 183247448 /nfs/dbraw/zinc/24/74/48/183247448.db2.gz SNIBDMYSQOJCDV-UHFFFAOYSA-N 0 0 308.136 2.768 10 0 DFAERN COCCN(Cc1ccccc1Br)[C@H](C)COC ZINC000042266280 183248460 /nfs/dbraw/zinc/24/84/60/183248460.db2.gz NXQKLXWQXWBCAO-GFCCVEGCSA-N 0 0 316.239 2.932 10 0 DFAERN CCN(C[C@H](C)C(N)=S)C(=O)c1c(F)cccc1Cl ZINC000042443176 183271390 /nfs/dbraw/zinc/27/13/90/183271390.db2.gz GIBAPVVEDQBNBC-QMMMGPOBSA-N 0 0 302.802 2.863 10 0 DFAERN CC(C)N(CCO)c1c(N)cnc2ccc(Br)cc21 ZINC000042478923 183275481 /nfs/dbraw/zinc/27/54/81/183275481.db2.gz OOVWJYYWGXJOBY-UHFFFAOYSA-N 0 0 324.222 2.787 10 0 DFAERN CCC(CC)N(CCO)C(=O)c1cc(Cl)c(Cl)n1C ZINC000042509097 183277650 /nfs/dbraw/zinc/27/76/50/183277650.db2.gz IYFFJXJAVUNOMI-UHFFFAOYSA-N 0 0 307.221 2.955 10 0 DFAERN O=S(=O)(c1ccc(Cl)s1)N(CCO)C1CCCCC1 ZINC000042516294 183279679 /nfs/dbraw/zinc/27/96/79/183279679.db2.gz HOXPRYORBZWFRH-UHFFFAOYSA-N 0 0 323.867 2.717 10 0 DFAERN O=C(Nc1ccccc1I)c1ccon1 ZINC000044586462 183424654 /nfs/dbraw/zinc/42/46/54/183424654.db2.gz WLCFHSJVQXSLTK-UHFFFAOYSA-N 0 0 314.082 2.532 10 0 DFAERN C[C@@H]1C[C@H](Cc2ccccc2C[C@H]2C[C@@H](C)OC2=O)C(=O)O1 ZINC000105231024 194086369 /nfs/dbraw/zinc/08/63/69/194086369.db2.gz SOAJBEJMQHFQQP-CZPYZCIJSA-N 0 0 302.370 2.675 10 0 DFAERN COc1ccc(Br)cc1C[C@@H](O)c1cnccn1 ZINC000049598640 183746671 /nfs/dbraw/zinc/74/66/71/183746671.db2.gz VNGYCKDRHRZHIF-GFCCVEGCSA-N 0 0 309.163 2.524 10 0 DFAERN O=C(CN1CCCCC1=O)c1sccc1Br ZINC000050129712 183774545 /nfs/dbraw/zinc/77/45/45/183774545.db2.gz UHOPWSIYDXTWRN-UHFFFAOYSA-N 0 0 302.193 2.706 10 0 DFAERN Cc1[nH]nc(C(=O)Nc2ccc(C)cc2Br)c1N ZINC000050305418 183781926 /nfs/dbraw/zinc/78/19/26/183781926.db2.gz YGBHPYYSKNKREH-UHFFFAOYSA-N 0 0 309.167 2.624 10 0 DFAERN Fc1ccc(Br)c(-c2nnc(CNC3CC3)o2)c1 ZINC000050616106 183790962 /nfs/dbraw/zinc/79/09/62/183790962.db2.gz UTMXMIOLWPIMEQ-UHFFFAOYSA-N 0 0 312.142 2.890 10 0 DFAERN C[C@@H]1CCCN(C(=O)c2cc(Br)cnc2N)[C@@H]1C ZINC000050705218 183800855 /nfs/dbraw/zinc/80/08/55/183800855.db2.gz HKBQSTVALIWIPO-RKDXNWHRSA-N 0 0 312.211 2.687 10 0 DFAERN COCc1cc(N)nc(-c2cc(Br)cs2)n1 ZINC000051697859 183834424 /nfs/dbraw/zinc/83/44/24/183834424.db2.gz OUWAVQLEYRYUHJ-UHFFFAOYSA-N 0 0 300.181 2.696 10 0 DFAERN O=C(Nc1cnc2ccccc2c1)c1n[nH]cc1Br ZINC000109940551 194299131 /nfs/dbraw/zinc/29/91/31/194299131.db2.gz NBEZWLIUDVQURR-UHFFFAOYSA-N 0 0 317.146 2.973 10 0 DFAERN Nc1cccc(CNC(=O)c2ccccc2Br)c1 ZINC000052925669 183880830 /nfs/dbraw/zinc/88/08/30/183880830.db2.gz XPMLAKMUWJCJBF-UHFFFAOYSA-N 0 0 305.175 2.961 10 0 DFAERN CC(C)NC(=O)[C@H](C)Oc1ccc(C=O)cc1Br ZINC000057673747 184046126 /nfs/dbraw/zinc/04/61/26/184046126.db2.gz BMMCYAKSYZQDBC-VIFPVBQESA-N 0 0 314.179 2.554 10 0 DFAERN CN(C)c1nc(Cl)c2c(n1)CCN(Cc1ccccc1)C2 ZINC000057345947 184034134 /nfs/dbraw/zinc/03/41/34/184034134.db2.gz FPGTWFWYYLGAQH-UHFFFAOYSA-N 0 0 302.809 2.754 10 0 DFAERN C[C@@H](CN1CCOC1=O)NC(=O)c1cccc(Cl)c1Cl ZINC000058194039 184086387 /nfs/dbraw/zinc/08/63/87/184086387.db2.gz STAMOXXVSZMEIZ-QMMMGPOBSA-N 0 0 317.172 2.564 10 0 DFAERN C[C@H](NS(=O)(=O)c1ccc(F)c(N)c1)c1ccsc1 ZINC000061360452 184168622 /nfs/dbraw/zinc/16/86/22/184168622.db2.gz NJJXVVQPJZAYSE-QMMMGPOBSA-N 0 0 300.380 2.509 10 0 DFAERN C[C@@H](C(=O)c1ccc(Br)cc1)N1CCCOCC1 ZINC000061919970 184195582 /nfs/dbraw/zinc/19/55/82/184195582.db2.gz PIUKPJLVNIQUPS-NSHDSACASA-N 0 0 312.207 2.743 10 0 DFAERN CCOc1cccc(OCCC[N@@H+]2CCCC[C@@H]2C(=O)[O-])c1 ZINC000062455322 184237160 /nfs/dbraw/zinc/23/71/60/184237160.db2.gz RYLUMBNCWOEOPD-MRXNPFEDSA-N 0 0 307.390 2.793 10 0 DFAERN CCOc1ccc(OCCC[N@@H+]2CCCC[C@@H]2C(=O)[O-])cc1 ZINC000062455333 184237531 /nfs/dbraw/zinc/23/75/31/184237531.db2.gz JDWNRCUHPWYOPB-MRXNPFEDSA-N 0 0 307.390 2.793 10 0 DFAERN Cc1cnc(CNCc2ccc(O)c(Br)c2)cn1 ZINC000062702875 184248230 /nfs/dbraw/zinc/24/82/30/184248230.db2.gz NUPHYTYKOBYEPP-UHFFFAOYSA-N 0 0 308.179 2.543 10 0 DFAERN Cc1cc(Br)ccc1Oc1nccnc1C(N)=S ZINC000063061968 184268640 /nfs/dbraw/zinc/26/86/40/184268640.db2.gz CLUMXGPZJHCYCJ-UHFFFAOYSA-N 0 0 324.203 2.974 10 0 DFAERN O=S(=O)(c1ccc(-c2ccc(O)cc2)cc1)N1CCCC1 ZINC000065340187 184325535 /nfs/dbraw/zinc/32/55/35/184325535.db2.gz XUKGBXJRCUXASQ-UHFFFAOYSA-N 0 0 303.383 2.844 10 0 DFAERN COCc1nc(CNc2cc(C)nc(-c3ccccc3)n2)no1 ZINC000065453135 184346594 /nfs/dbraw/zinc/34/65/94/184346594.db2.gz DWJRHULFOVKMMP-UHFFFAOYSA-N 0 0 311.345 2.594 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@@H]1c1ccnnc1 ZINC000616606053 399489648 /nfs/dbraw/zinc/48/96/48/399489648.db2.gz WYBPPMLDLUTXAA-MRXNPFEDSA-N 0 0 317.414 2.783 10 0 DFAERN CCOC(=O)N1CCO[C@H](c2cccc3nnccc32)CC1 ZINC000616592479 399487825 /nfs/dbraw/zinc/48/78/25/399487825.db2.gz DZSXXDILWMGXKH-HNNXBMFYSA-N 0 0 301.346 2.550 10 0 DFAERN CC(=O)Nc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)CCO2)cc1 ZINC000616603360 399488327 /nfs/dbraw/zinc/48/83/27/399488327.db2.gz MYOCRFDEVZLKGD-HNNXBMFYSA-N 0 0 320.389 2.953 10 0 DFAERN CS(=O)(=O)N1CCC[C@@H](c2ccc3cccnc3c2)CC1 ZINC000616630400 399491515 /nfs/dbraw/zinc/49/15/15/399491515.db2.gz XJSBFDCZSDJLFT-CYBMUJFWSA-N 0 0 304.415 2.764 10 0 DFAERN CS(=O)(=O)N1CCCC[C@H](c2nccc3ccccc32)C1 ZINC000616627644 399491574 /nfs/dbraw/zinc/49/15/74/399491574.db2.gz MEGSUQWUROXPMH-AWEZNQCLSA-N 0 0 304.415 2.764 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCC[C@@H]1c1ccc(CO)cc1 ZINC000616631696 399492421 /nfs/dbraw/zinc/49/24/21/399492421.db2.gz FHOFZCDSFKARQZ-QGZVFWFLSA-N 0 0 317.410 2.705 10 0 DFAERN CS(=O)(=O)N1CCCC[C@@H](c2ccc3ccccc3n2)C1 ZINC000616630606 399492498 /nfs/dbraw/zinc/49/24/98/399492498.db2.gz NXVGVSPFKXPMBV-CQSZACIVSA-N 0 0 304.415 2.764 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@@H](c2ccccc2CCO)C1 ZINC000616644428 399494424 /nfs/dbraw/zinc/49/44/24/399494424.db2.gz PDRXQQLVTHRECK-OAHLLOKOSA-N 0 0 307.390 2.530 10 0 DFAERN CCOC(=O)N1CCCOC[C@H]1c1cccc2ccnnc21 ZINC000616648986 399494171 /nfs/dbraw/zinc/49/41/71/399494171.db2.gz IQIPKJATHGJPST-AWEZNQCLSA-N 0 0 301.346 2.550 10 0 DFAERN CCOC(=O)N1CCOCC[C@@H]1c1cnnc2ccccc21 ZINC000616655653 399495144 /nfs/dbraw/zinc/49/51/44/399495144.db2.gz JTYAMMBNZFGSPP-OAHLLOKOSA-N 0 0 301.346 2.550 10 0 DFAERN CCOC(=O)N1CCOCC[C@@H]1c1ccc2nnccc2c1 ZINC000616655968 399495176 /nfs/dbraw/zinc/49/51/76/399495176.db2.gz OIQZOBJGXIEPMV-OAHLLOKOSA-N 0 0 301.346 2.550 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@@H](c2cccc(CCO)c2)CC1 ZINC000616663959 399495607 /nfs/dbraw/zinc/49/56/07/399495607.db2.gz XLQXITHJHQJQMC-MRXNPFEDSA-N 0 0 321.417 2.920 10 0 DFAERN CCOC(=O)N1CCOC[C@@H](c2cccc3cnccc32)C1 ZINC000616661215 399495796 /nfs/dbraw/zinc/49/57/96/399495796.db2.gz MKRXBJFVUHQSTL-AWEZNQCLSA-N 0 0 300.358 2.807 10 0 DFAERN CC(C)(C)OC(=O)NCCN1c2ccccc2CC[C@@H]1CCO ZINC000616667469 399496641 /nfs/dbraw/zinc/49/66/41/399496641.db2.gz BPUGHICCCHKQAD-OAHLLOKOSA-N 0 0 320.433 2.715 10 0 DFAERN NC(=O)N1C[C@H](c2cccc3ccnnc32)Cc2ccccc21 ZINC000616674658 399496889 /nfs/dbraw/zinc/49/68/89/399496889.db2.gz WNEWREOOCPBQFO-CQSZACIVSA-N 0 0 304.353 2.855 10 0 DFAERN NC(=O)N1C[C@H](c2ccc3ccnnc3c2)Cc2ccccc21 ZINC000616672861 399496913 /nfs/dbraw/zinc/49/69/13/399496913.db2.gz LZOGEHSPYPKBBO-OAHLLOKOSA-N 0 0 304.353 2.855 10 0 DFAERN CC(C)(C)OC(=O)NCC[C@@H]1CCN(CCO)c2ccccc21 ZINC000616672644 399497086 /nfs/dbraw/zinc/49/70/86/399497086.db2.gz OHVMOAAWIWAFTK-CQSZACIVSA-N 0 0 320.433 2.887 10 0 DFAERN CC(C)(C)OC(=O)NCC[C@@H]1Cc2ccccc2N(C(N)=O)C1 ZINC000616673573 399497122 /nfs/dbraw/zinc/49/71/22/399497122.db2.gz ONPSPPXRIRUXRN-GFCCVEGCSA-N 0 0 319.405 2.659 10 0 DFAERN COC(=O)N1CCc2ccccc2[C@@H]1CNC(=O)OC(C)(C)C ZINC000616677567 399497493 /nfs/dbraw/zinc/49/74/93/399497493.db2.gz SZLJHKVKVUDWCL-AWEZNQCLSA-N 0 0 320.389 2.877 10 0 DFAERN CCOC(=O)c1cccc([C@@H]2c3ccccc3CCN2C(N)=O)c1 ZINC000616680074 399497692 /nfs/dbraw/zinc/49/76/92/399497692.db2.gz LLWDARUMDGQTJW-QGZVFWFLSA-N 0 0 324.380 2.890 10 0 DFAERN COc1ccc([C@H]2CCN(S(C)(=O)=O)c3ccccc32)cc1 ZINC000616676035 399497703 /nfs/dbraw/zinc/49/77/03/399497703.db2.gz PKFRSBHHTIAEET-OAHLLOKOSA-N 0 0 317.410 2.997 10 0 DFAERN CS(=O)(=O)N1c2ccccc2NC[C@@H]1c1ccc(F)cc1 ZINC000616684239 399498165 /nfs/dbraw/zinc/49/81/65/399498165.db2.gz ILFWJKBQKURIAR-OAHLLOKOSA-N 0 0 306.362 2.759 10 0 DFAERN NC(=O)N1c2ccccc2NC[C@@H]1c1ccc2nnccc2c1 ZINC000616682624 399498336 /nfs/dbraw/zinc/49/83/36/399498336.db2.gz LHOAUZQQQLZNKU-MRXNPFEDSA-N 0 0 305.341 2.682 10 0 DFAERN CC(C)(C)OC(=O)N1CCCOC[C@H]1c1cccc(CCO)c1 ZINC000616646088 399494512 /nfs/dbraw/zinc/49/45/12/399494512.db2.gz FFAJXZCJFNCWFO-INIZCTEOSA-N 0 0 321.417 2.920 10 0 DFAERN CC(=O)N1CCO[C@@H](c2cccc(NC(=O)OC(C)(C)C)c2)C1 ZINC000616645690 399494602 /nfs/dbraw/zinc/49/46/02/399494602.db2.gz GCXXIMYQSKSBAL-OAHLLOKOSA-N 0 0 320.389 2.953 10 0 DFAERN OCCN1C[C@H](c2cccc3nnccc32)Nc2ccccc21 ZINC000616685707 399498996 /nfs/dbraw/zinc/49/89/96/399498996.db2.gz TXSVKISIZUIGBK-QGZVFWFLSA-N 0 0 306.369 2.595 10 0 DFAERN CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)c2ccccc2O[C@H]1O ZINC000503947188 257152086 /nfs/dbraw/zinc/15/20/86/257152086.db2.gz XWFNHCVKXMIDNR-HHXXYDBFSA-N 0 0 310.349 2.959 10 0 DFAERN Fc1cccnc1O[C@@H]1CC[C@@H]2[C@H]1OCCN2Cc1ccco1 ZINC000503717664 257209927 /nfs/dbraw/zinc/20/99/27/257209927.db2.gz UJOWCVZRPZQNFK-BZUAXINKSA-N 0 0 318.348 2.625 10 0 DFAERN C[C@@H](CC(=O)N1CCC[C@H]1c1cccnc1)N1CCCCC1=O ZINC000328742832 533415825 /nfs/dbraw/zinc/41/58/25/533415825.db2.gz NAYXZUNVSGBAQZ-HOCLYGCPSA-N 0 0 315.417 2.536 10 0 DFAERN CCCN1C(=O)COc2cc(NC(=O)c3ccco3)ccc21 ZINC000012121389 134501909 /nfs/dbraw/zinc/50/19/09/134501909.db2.gz DPONKRHSTWAMBV-UHFFFAOYSA-N 0 0 300.314 2.667 10 0 DFAERN CC(=O)Nc1ccc2c(c1)OCC(=O)N2Cc1ccc(F)cc1 ZINC000012295607 134504457 /nfs/dbraw/zinc/50/44/57/134504457.db2.gz NFDUWPDASXFDKN-UHFFFAOYSA-N 0 0 314.316 2.710 10 0 DFAERN CCc1ccc(N2CCN(C(=O)C3CCC3)[C@@H](C)C2=O)cc1 ZINC000037519964 134701491 /nfs/dbraw/zinc/70/14/91/134701491.db2.gz BWUGFSGSVRWGLW-ZDUSSCGKSA-N 0 0 300.402 2.613 10 0 DFAERN CN(Cc1ccccc1)C(=O)CN1CCCc2c(N)cccc21 ZINC000261539994 146238581 /nfs/dbraw/zinc/23/85/81/146238581.db2.gz DLPKYOYSEOEOHS-UHFFFAOYSA-N 0 0 309.413 2.680 10 0 DFAERN Cn1ncc(CN2CCCc3c(N)cccc32)c1C(F)(F)F ZINC000261734881 146267888 /nfs/dbraw/zinc/26/78/88/146267888.db2.gz HSJWXMMTIYPKRL-UHFFFAOYSA-N 0 0 310.323 2.974 10 0 DFAERN C[C@H](C1CC1)N(C(=O)CN1CCCc2c(N)cccc21)C1CC1 ZINC000261906112 146299305 /nfs/dbraw/zinc/29/93/05/146299305.db2.gz XDJIOEXMHDKFED-CYBMUJFWSA-N 0 0 313.445 2.811 10 0 DFAERN NCc1nc(CN2CCCC[C@H]2c2cc3ccccc3[nH]2)no1 ZINC000262151906 146338701 /nfs/dbraw/zinc/33/87/01/146338701.db2.gz GBVDOSBNKGXXBB-HNNXBMFYSA-N 0 0 311.389 2.737 10 0 DFAERN Cc1cccc(NC(=O)[C@H]2CCCN(c3nccc(C)n3)C2)c1 ZINC000001358037 425578328 /nfs/dbraw/zinc/57/83/28/425578328.db2.gz UKIFHPDKRXCENM-HNNXBMFYSA-N 0 0 310.401 2.949 10 0 DFAERN Cc1ccc2c(c1)c(=O)oc(=O)n2CCCOc1ccccc1 ZINC000008731247 425674521 /nfs/dbraw/zinc/67/45/21/425674521.db2.gz BDPWQRDNJVXLRK-UHFFFAOYSA-N 0 0 311.337 2.732 10 0 DFAERN COc1ccc([C@H]2Oc3cc(OC)cc(OC)c3C[C@H]2O)cc1 ZINC000003978501 425616556 /nfs/dbraw/zinc/61/65/56/425616556.db2.gz NMLBREXWQRPOJH-CRAIPNDOSA-N 0 0 316.353 2.750 10 0 in-vitro DFAERN Cc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1 ZINC000006778617 425629218 /nfs/dbraw/zinc/62/92/18/425629218.db2.gz QQZWBUNPNCYZBY-UHFFFAOYSA-N 0 0 318.398 2.624 10 0 DFAERN CC[C@@H](C)NC(=O)c1ccc2c(c1)NC(=O)[C@@H](CC(C)C)N2 ZINC000006785385 425629419 /nfs/dbraw/zinc/62/94/19/425629419.db2.gz UAAXMCOLJZHMHR-IAQYHMDHSA-N 0 0 303.406 2.994 10 0 DFAERN CCCNC(=O)CCC(=O)N1C[C@@H](C)Sc2ccccc21 ZINC000006857652 425630258 /nfs/dbraw/zinc/63/02/58/425630258.db2.gz VMHNWPWKOHYQAY-GFCCVEGCSA-N 0 0 306.431 2.820 10 0 DFAERN O=C(NC1CCC1)c1cn(Cc2ccccc2C(F)(F)F)nn1 ZINC000012224876 425721286 /nfs/dbraw/zinc/72/12/86/425721286.db2.gz JJWZFMCZQLQRNW-UHFFFAOYSA-N 0 0 324.306 2.628 10 0 DFAERN CCCNc1cnc2c(c1)c(NC(C)=O)c(C(=O)OC)n2CC ZINC000014536308 425773361 /nfs/dbraw/zinc/77/33/61/425773361.db2.gz NWKLIDJVLMTXMO-UHFFFAOYSA-N 0 0 318.377 2.623 10 0 DFAERN Brc1nccc2[nH]cc(I)c21 ZINC000014986215 425778241 /nfs/dbraw/zinc/77/82/41/425778241.db2.gz ZKOMIJRCTWMILJ-UHFFFAOYSA-N 0 0 322.931 2.930 10 0 DFAERN C[C@]12CC[C@H]3[C@@H](CC=C4[C@@H](O)CCC[C@@]43CO)[C@@H]1CCC2=O ZINC000013470373 425755599 /nfs/dbraw/zinc/75/55/99/425755599.db2.gz HGXZNIOSVPOXRE-HDOZPKFNSA-N 0 0 304.430 2.852 10 0 DFAERN COc1ccc(O)c(C(=O)c2cc(OC)c(OC)c(OC)c2)c1 ZINC000013474161 425755745 /nfs/dbraw/zinc/75/57/45/425755745.db2.gz UGZSOJRBUSIFTA-UHFFFAOYSA-N 0 0 318.325 2.658 10 0 DFAERN CN1CCN(c2cccc3[nH]c(C(=O)c4ccccc4)nc32)CC1 ZINC000045245224 425860395 /nfs/dbraw/zinc/86/03/95/425860395.db2.gz HKKDOFOWGCCUNZ-UHFFFAOYSA-N 0 0 320.396 2.546 10 0 DFAERN O=S1(=O)CC[C@H](NC2c3ccccc3Oc3ccccc32)C1 ZINC000028236254 425820091 /nfs/dbraw/zinc/82/00/91/425820091.db2.gz BWYGEIQSQHVWPJ-LBPRGKRZSA-N 0 0 315.394 2.658 10 0 DFAERN Cc1cccc(NC2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1 ZINC000028379030 425821248 /nfs/dbraw/zinc/82/12/48/425821248.db2.gz COIXTVPWHVHINJ-UHFFFAOYSA-N 0 0 317.348 2.956 10 0 DFAERN O=C(c1ccccc1)N(CCN1CCOCC1)Cc1ccccc1 ZINC000031391875 425835002 /nfs/dbraw/zinc/83/50/02/425835002.db2.gz JDZNVCXUPSENFX-UHFFFAOYSA-N 0 0 324.424 2.661 10 0 DFAERN CCOC(=O)c1cc2cc(OC)ccc2nc1C(=O)OCC ZINC000032099223 425838099 /nfs/dbraw/zinc/83/80/99/425838099.db2.gz BMDXCKCYORWXPC-UHFFFAOYSA-N 0 0 303.314 2.597 10 0 DFAERN CC[C@H](C)NC(=O)[C@@H]1CCN(c2ccc(F)c(Cl)c2)C1=O ZINC000037573566 425848678 /nfs/dbraw/zinc/84/86/78/425848678.db2.gz GFQXVHCALMBBLV-ONGXEEELSA-N 0 0 312.772 2.747 10 0 DFAERN O=C(N[C@@H]1CCOc2ccccc21)c1cc(N2CCCC2)ccn1 ZINC000195111636 268126789 /nfs/dbraw/zinc/12/67/89/268126789.db2.gz JMXRONDRRAPXJG-MRXNPFEDSA-N 0 0 323.396 2.935 10 0 DFAERN CC(C)(C(=O)N1CCC[C@H]2CCCC[C@@H]21)S(=O)(=O)C1CC1 ZINC000328856507 268351702 /nfs/dbraw/zinc/35/17/02/268351702.db2.gz XIVZOFWBXBGOAD-OCCSQVGLSA-N 0 0 313.463 2.523 10 0 DFAERN Cc1nc2c(nccc2C(=O)N(C)[C@H]2CCc3ccccc3C2)[nH]1 ZINC000332995506 268369101 /nfs/dbraw/zinc/36/91/01/268369101.db2.gz AONSXNLEEYOOEE-HNNXBMFYSA-N 0 0 320.396 2.896 10 0 DFAERN Cc1cc(F)cc(C)c1S(=O)(=O)N[C@@H]1C[C@@H](C)n2ccnc21 ZINC000333104004 268374748 /nfs/dbraw/zinc/37/47/48/268374748.db2.gz QMQYMNYATDFMKO-DGCLKSJQSA-N 0 0 323.393 2.623 10 0 DFAERN C[C@H]1C[C@@H](NC(=O)N2CCc3c(F)cccc3C2)c2nccn21 ZINC000333154570 268378319 /nfs/dbraw/zinc/37/83/19/268378319.db2.gz GDGDNLBCQCVIHL-XHDPSFHLSA-N 0 0 314.364 2.796 10 0 DFAERN CC(C)(C)c1nc(Cn2ccc3ncncc3c2=O)cs1 ZINC000333152303 268378350 /nfs/dbraw/zinc/37/83/50/268378350.db2.gz AXXJLLKEAZHGFD-UHFFFAOYSA-N 0 0 300.387 2.594 10 0 DFAERN O=C(COc1ccc(O)cc1)NC1CCC2(CCOCC2)CC1 ZINC000333159012 268378733 /nfs/dbraw/zinc/37/87/33/268378733.db2.gz NDPHDELLZJPGIJ-UHFFFAOYSA-N 0 0 319.401 2.627 10 0 DFAERN CC(=O)N1CSC[C@@H]1c1nc(-c2ccc(C(C)C)nc2)no1 ZINC000333227227 268384374 /nfs/dbraw/zinc/38/43/74/268384374.db2.gz TWJVIKSRXOCXSH-CYBMUJFWSA-N 0 0 318.402 2.849 10 0 DFAERN CC(C)n1c([C@H]2CCCCO2)nnc1N1CCO[C@@H](C)[C@H]1C ZINC000333257137 268386665 /nfs/dbraw/zinc/38/66/65/268386665.db2.gz TXQDWHNPWCQIOX-HZSPNIEDSA-N 0 0 308.426 2.714 10 0 DFAERN CO[C@]1(C)C[C@H](N(C)C(=O)c2ccnc3[nH]c(C)nc32)C1(C)C ZINC000333260848 268387198 /nfs/dbraw/zinc/38/71/98/268387198.db2.gz MBACFRKQDVVTKQ-YVEFUNNKSA-N 0 0 316.405 2.542 10 0 DFAERN C[C@H]1CC[C@@H](NC(=O)N2CCC(Cc3nccn3C)CC2)C1 ZINC000333301604 268390590 /nfs/dbraw/zinc/39/05/90/268390590.db2.gz HQPOQNOHZQUDCT-DZGCQCFKSA-N 0 0 304.438 2.573 10 0 DFAERN CN(C)c1ccc(C(=O)NC2CCC3(CCOCC3)CC2)nc1 ZINC000333316721 268391356 /nfs/dbraw/zinc/39/13/56/268391356.db2.gz KIQUXMDOXFNNLW-UHFFFAOYSA-N 0 0 317.433 2.617 10 0 DFAERN c1c[nH]c(C2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)n1 ZINC000333418051 268397388 /nfs/dbraw/zinc/39/73/88/268397388.db2.gz HNGOQENXEZAXGA-UHFFFAOYSA-N 0 0 309.417 2.950 10 0 DFAERN CS(=O)(=O)Oc1c(Cl)cc(F)cc1Br ZINC000136155550 426235643 /nfs/dbraw/zinc/23/56/43/426235643.db2.gz VNKUYYANKZOTHH-UHFFFAOYSA-N 0 0 303.536 2.580 10 0 DFAERN OCn1ncc2cc(Br)cc(Br)c21 ZINC000089200604 426282208 /nfs/dbraw/zinc/28/22/08/426282208.db2.gz RWICPZAAUGXZAY-UHFFFAOYSA-N 0 0 305.957 2.511 10 0 DFAERN O=S(=O)(c1ccccc1)n1cccc1-c1[nH]nc2ncccc21 ZINC000089224604 426283710 /nfs/dbraw/zinc/28/37/10/426283710.db2.gz FPIHMUXMIXOMLP-UHFFFAOYSA-N 0 0 324.365 2.663 10 0 DFAERN O=C1Nc2ncccc2[C@@]12Cc1ccc(Br)cc1C2 ZINC000089221902 426284104 /nfs/dbraw/zinc/28/41/04/426284104.db2.gz XBFJVCVAXFLHTN-HNNXBMFYSA-N 0 0 315.170 2.833 10 0 DFAERN CN(Cc1cncs1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000095074915 426362917 /nfs/dbraw/zinc/36/29/17/426362917.db2.gz HTCDBIMKKGJMLZ-LBPRGKRZSA-N 0 0 311.451 2.974 10 0 DFAERN CN1CCN(C(=O)Cc2ccc(Cl)cn2)Cc2ccccc21 ZINC000339927258 268917742 /nfs/dbraw/zinc/91/77/42/268917742.db2.gz XHNHPYINROKPIW-UHFFFAOYSA-N 0 0 315.804 2.756 10 0 DFAERN CC(C)(C)OC(=O)NC[C@H]1CCCN1CC(=O)c1cccs1 ZINC000095087707 426364093 /nfs/dbraw/zinc/36/40/93/426364093.db2.gz KAVLMHFYUMSFOU-GFCCVEGCSA-N 0 0 324.446 2.920 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]([S@@](=O)Cc2ccncc2)C1 ZINC000095084991 426364247 /nfs/dbraw/zinc/36/42/47/426364247.db2.gz JSABGXMZHJDIBT-JLCFBVMHSA-N 0 0 324.446 2.730 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](CCOc2ncccn2)C1 ZINC000095085147 426364250 /nfs/dbraw/zinc/36/42/50/426364250.db2.gz DJXBIQCBDXPJCV-ZDUSSCGKSA-N 0 0 307.394 2.893 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](COc2ccnc(Cl)n2)C1 ZINC000095084018 426364261 /nfs/dbraw/zinc/36/42/61/426364261.db2.gz HSDPZILICJHTRG-JTQLQIEISA-N 0 0 313.785 2.766 10 0 DFAERN CC(C)(C)OC(=O)NC[C@@H]1CCCN(c2ncccc2O)C1 ZINC000095087493 426364424 /nfs/dbraw/zinc/36/44/24/426364424.db2.gz NOZHMUYQENNHOW-LBPRGKRZSA-N 0 0 307.394 2.528 10 0 DFAERN Cc1ccnc([S@@](=O)C[C@H]2CCCN2C(=O)OC(C)(C)C)c1 ZINC000095090359 426365556 /nfs/dbraw/zinc/36/55/56/426365556.db2.gz VRIXIHULEPRLQT-MCMMXHMISA-N 0 0 324.446 2.897 10 0 DFAERN Cn1cc(-c2cnc3[nH]cc(I)c3c2)cn1 ZINC000095936918 426374594 /nfs/dbraw/zinc/37/45/94/426374594.db2.gz OETAQZDASZNCPF-UHFFFAOYSA-N 0 0 324.125 2.568 10 0 DFAERN CC(C)(C)OC(=O)NCCOc1cc(Br)ccn1 ZINC000096032336 426389944 /nfs/dbraw/zinc/38/99/44/426389944.db2.gz UZOBGCSIYDMXNZ-UHFFFAOYSA-N 0 0 317.183 2.748 10 0 DFAERN O=C1CO[C@H]([C@@H](Oc2ccccc2Cl)c2ccccc2)CN1 ZINC000098180901 426480628 /nfs/dbraw/zinc/48/06/28/426480628.db2.gz VCEPAMNPHAPYGJ-RDJZCZTQSA-N 0 0 317.772 2.975 10 0 DFAERN NC(=O)C[S@](=O)Cc1ccc(-c2cccc(Cl)c2)cc1 ZINC000219725817 426574119 /nfs/dbraw/zinc/57/41/19/426574119.db2.gz FWNRFRUKCNEWRR-HXUWFJFHSA-N 0 0 307.802 2.741 10 0 DFAERN CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)[C@@H]1CCc2cccnc21 ZINC000333527181 271376467 /nfs/dbraw/zinc/37/64/67/271376467.db2.gz XJRPMPZPLWJXQP-CQSZACIVSA-N 0 0 312.417 2.791 10 0 DFAERN CC(C)n1c([C@H]2COCCO2)nnc1N(C)CC1CCCCC1 ZINC000333695949 271385383 /nfs/dbraw/zinc/38/53/83/271385383.db2.gz NELJHNXTGVSFMI-OAHLLOKOSA-N 0 0 322.453 2.963 10 0 DFAERN CC(C)n1c([C@@H]2COCCO2)nnc1N1CCCC[C@@H](C)C1 ZINC000333694134 271385817 /nfs/dbraw/zinc/38/58/17/271385817.db2.gz MXOJUGBDYBBEMX-KGLIPLIRSA-N 0 0 308.426 2.573 10 0 DFAERN COC1(CCNC(=O)N2C[C@]3(CCCO3)[C@H]2C(C)C)CCC1 ZINC000334089171 271423672 /nfs/dbraw/zinc/42/36/72/271423672.db2.gz NISCAFYQOCISRS-RHSMWYFYSA-N 0 0 310.438 2.545 10 0 DFAERN Cc1ccc(C(=O)N2CCCn3ccnc3[C@H]2C(C)C)c(=O)[nH]1 ZINC000253414386 427206655 /nfs/dbraw/zinc/20/66/55/427206655.db2.gz XHRAGVCYGSEWIF-CQSZACIVSA-N 0 0 314.389 2.535 10 0 DFAERN CN1CC[NH2+]C[C@H]1c1noc(/C=C/c2ccc(Cl)s2)n1 ZINC000263263917 427450238 /nfs/dbraw/zinc/45/02/38/427450238.db2.gz RHOIMLUYYMCBOW-GFAPAMAISA-N 0 0 310.810 2.531 10 0 DFAERN CCOC(=O)c1nn(-c2ccc(Br)cc2)cc1C=O ZINC000020272121 276304103 /nfs/dbraw/zinc/30/41/03/276304103.db2.gz RABOQUQZFDWGOA-UHFFFAOYSA-N 0 0 323.146 2.624 10 0 DFAERN O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCC1=O ZINC000526059839 429697583 /nfs/dbraw/zinc/69/75/83/429697583.db2.gz TYOOHTSSIFJVDT-SFHVURJKSA-N 0 0 323.392 2.821 10 0 DFAERN COC(=O)c1cc(C(F)(F)F)cc(OC(F)(F)F)c1N ZINC000575637678 430087767 /nfs/dbraw/zinc/08/77/67/430087767.db2.gz HTSBMTLWXMJFPC-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN Oc1cc(F)c(OC(F)F)c(I)c1 ZINC000575660365 430089157 /nfs/dbraw/zinc/08/91/57/430089157.db2.gz VCWMUVSSVQBKND-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN OCc1c(I)c(F)ccc1OC(F)F ZINC000575659735 430089367 /nfs/dbraw/zinc/08/93/67/430089367.db2.gz KCWWTAWRJWJRBE-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN NS(=O)(=O)c1cc(Cl)c(C(F)F)cc1Br ZINC000575674916 430090879 /nfs/dbraw/zinc/09/08/79/430090879.db2.gz CJYGIRPKMPUHGP-UHFFFAOYSA-N 0 0 320.542 2.688 10 0 DFAERN NC(=O)c1cc(F)c(Br)c(OC(F)(F)F)c1 ZINC000575686466 430091062 /nfs/dbraw/zinc/09/10/62/430091062.db2.gz FJWPYQRTFAJPGN-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN COc1cc(I)cc(O)c1C(F)F ZINC000575669873 430091083 /nfs/dbraw/zinc/09/10/83/430091083.db2.gz RDELHSCHOOILFI-UHFFFAOYSA-N 0 0 300.042 2.943 10 0 DFAERN COc1cc(CO)cc(I)c1C(F)F ZINC000575670699 430091497 /nfs/dbraw/zinc/09/14/97/430091497.db2.gz KLHFZHFXJOYZLB-UHFFFAOYSA-N 0 0 314.069 2.730 10 0 DFAERN NC(=O)c1cc(Br)c(F)cc1OC(F)(F)F ZINC000575688613 430092534 /nfs/dbraw/zinc/09/25/34/430092534.db2.gz VEBNIDNLRZIXLU-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN NC(=O)c1cc(OC(F)(F)F)c(F)cc1Br ZINC000575689633 430093098 /nfs/dbraw/zinc/09/30/98/430093098.db2.gz WMLWEOWQQCMUKA-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN CCOC(=O)Cc1c(Br)cc(OCC)cc1OC ZINC000575700979 430095468 /nfs/dbraw/zinc/09/54/68/430095468.db2.gz ZTOKNKGAJOHHPP-UHFFFAOYSA-N 0 0 317.179 2.962 10 0 DFAERN COC(=O)Cc1cc(OC(F)F)cc(Br)c1F ZINC000575710607 430095810 /nfs/dbraw/zinc/09/58/10/430095810.db2.gz KJKIJNQQZWCBJJ-UHFFFAOYSA-N 0 0 313.069 2.905 10 0 DFAERN CCOC(=O)c1c(C)cc(I)cc1OC ZINC000575706419 430095832 /nfs/dbraw/zinc/09/58/32/430095832.db2.gz QSHLKNSNOQONNZ-UHFFFAOYSA-N 0 0 320.126 2.785 10 0 DFAERN COC(=O)Cc1cc(OC(F)F)cc(F)c1Br ZINC000575711063 430095880 /nfs/dbraw/zinc/09/58/80/430095880.db2.gz NHOHBCORZBJUNL-UHFFFAOYSA-N 0 0 313.069 2.905 10 0 DFAERN Cc1ccc(Br)c(I)c1N ZINC000575720246 430096938 /nfs/dbraw/zinc/09/69/38/430096938.db2.gz JHVMUDQWCXVSJU-UHFFFAOYSA-N 0 0 311.948 2.944 10 0 DFAERN COC(=O)Cc1cc(I)c(C)cc1C ZINC000575713870 430096964 /nfs/dbraw/zinc/09/69/64/430096964.db2.gz ISMKIPKPTPXDKI-UHFFFAOYSA-N 0 0 304.127 2.624 10 0 DFAERN Cc1ccc(N)c(Br)c1I ZINC000575720237 430097188 /nfs/dbraw/zinc/09/71/88/430097188.db2.gz JBLKSFLCBGFEJJ-UHFFFAOYSA-N 0 0 311.948 2.944 10 0 DFAERN Nc1c(F)ccc(Br)c1I ZINC000575723283 430097263 /nfs/dbraw/zinc/09/72/63/430097263.db2.gz TUSCLBJDPCXZBX-UHFFFAOYSA-N 0 0 315.911 2.775 10 0 DFAERN CCOC(=O)c1cc(N)cc(CC)c1I ZINC000575723944 430097284 /nfs/dbraw/zinc/09/72/84/430097284.db2.gz LBCSLIPAKAPEIC-UHFFFAOYSA-N 0 0 319.142 2.613 10 0 DFAERN CCOC(=O)c1cc(N)c(I)c(CC)c1 ZINC000575724152 430097349 /nfs/dbraw/zinc/09/73/49/430097349.db2.gz WMPDTXRDFCJKQI-UHFFFAOYSA-N 0 0 319.142 2.613 10 0 DFAERN COC(=O)c1cc(Cl)cc(F)c1I ZINC000575712192 430097453 /nfs/dbraw/zinc/09/74/53/430097453.db2.gz FYZIRXCLOWFIPU-UHFFFAOYSA-N 0 0 314.481 2.870 10 0 DFAERN COC(=O)Cc1c(C)cc(C)cc1I ZINC000575714674 430097493 /nfs/dbraw/zinc/09/74/93/430097493.db2.gz UUIOVNUGGLTODR-UHFFFAOYSA-N 0 0 304.127 2.624 10 0 DFAERN Nc1ccc(F)c(I)c1Br ZINC000575722867 430097499 /nfs/dbraw/zinc/09/74/99/430097499.db2.gz NXBZKPCGESSDIV-UHFFFAOYSA-N 0 0 315.911 2.775 10 0 DFAERN CCOC(=O)Cc1cc(OC(F)F)c(C(F)(F)F)cc1N ZINC000575723975 430097541 /nfs/dbraw/zinc/09/75/41/430097541.db2.gz MMSUTDSMKUKUJV-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN CCOc1ccc(N)c(OCC)c1I ZINC000575720808 430097605 /nfs/dbraw/zinc/09/76/05/430097605.db2.gz BDLLYRSTALCJQT-UHFFFAOYSA-N 0 0 307.131 2.671 10 0 DFAERN Nc1cc(O)cc(I)c1C(F)(F)F ZINC000575727112 430097617 /nfs/dbraw/zinc/09/76/17/430097617.db2.gz AWJBDVVTZSOKGM-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN COC(=O)c1cc(OC(F)F)c(N)cc1OC(F)(F)F ZINC000575728127 430098009 /nfs/dbraw/zinc/09/80/09/430098009.db2.gz ASZFEMVAJZLGAA-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN COC(=O)c1cc(N)c(Br)c(Br)c1 ZINC000575730359 430098586 /nfs/dbraw/zinc/09/85/86/430098586.db2.gz RFUDHVHZTRVLCD-UHFFFAOYSA-N 0 0 308.957 2.580 10 0 DFAERN Nc1cc(I)c(O)cc1C(F)(F)F ZINC000575727861 430098746 /nfs/dbraw/zinc/09/87/46/430098746.db2.gz HLHCOATZKDRFPO-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN Cc1c(C(F)(F)F)cc(S(N)(=O)=O)cc1C(F)(F)F ZINC000575341013 430078574 /nfs/dbraw/zinc/07/85/74/430078574.db2.gz SSTAFJGMXYETMO-UHFFFAOYSA-N 0 0 307.215 2.680 10 0 DFAERN CC(=O)N1CCC(C(=O)c2ccc(Br)s2)CC1 ZINC000575361713 430078979 /nfs/dbraw/zinc/07/89/79/430078979.db2.gz IZANDAZAFRYASM-UHFFFAOYSA-N 0 0 316.220 2.952 10 0 DFAERN COC(=O)c1c(Br)cc(N)cc1OC(F)(F)F ZINC000575381105 430080086 /nfs/dbraw/zinc/08/00/86/430080086.db2.gz ORTFKGMBEZMDBQ-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN CCOC(=O)c1ncc(Br)cc1OC(F)(F)F ZINC000575373730 430080158 /nfs/dbraw/zinc/08/01/58/430080158.db2.gz OUMTWQYHVIJLJZ-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN COC(=O)c1cc(Br)cc(OC(F)(F)F)c1N ZINC000575381110 430080228 /nfs/dbraw/zinc/08/02/28/430080228.db2.gz PPDACKUMFWBTEK-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN COC(=O)c1cc(Br)c(OC(F)(F)F)cc1N ZINC000575380799 430080260 /nfs/dbraw/zinc/08/02/60/430080260.db2.gz HYLKRMNPGHJRJA-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN COC(=O)c1cc(C(F)(F)F)cc(N)c1OC(F)(F)F ZINC000575638546 430086975 /nfs/dbraw/zinc/08/69/75/430086975.db2.gz VCLHORIDACJWPD-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN COC(=O)Cc1cc(C(F)(F)F)cc(N)c1OC(F)(F)F ZINC000575638143 430087149 /nfs/dbraw/zinc/08/71/49/430087149.db2.gz ORSHDPGEKRXPPL-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN N#Cc1cc(I)cc(C=O)c1C(F)F ZINC000575643969 430087347 /nfs/dbraw/zinc/08/73/47/430087347.db2.gz UQOCNEQIOVOSBO-UHFFFAOYSA-N 0 0 307.037 2.913 10 0 DFAERN CCOc1cc(I)c(C#N)c(OCC)c1 ZINC000575648549 430087416 /nfs/dbraw/zinc/08/74/16/430087416.db2.gz FWZZQTSEIOEHJI-UHFFFAOYSA-N 0 0 317.126 2.960 10 0 DFAERN CC(C)(C)OC(=O)N1CCC2(CC1)c1ccccc1C[C@H]2O ZINC000060009097 277182012 /nfs/dbraw/zinc/18/20/12/277182012.db2.gz KLCJQNWXKSIYTO-OAHLLOKOSA-N 0 0 303.402 2.872 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H]2NN=C(c3ccccc3)[C@H]2C1 ZINC000091365526 277192004 /nfs/dbraw/zinc/19/20/04/277192004.db2.gz KZQBKYGLJGVPNX-KBPBESRZSA-N 0 0 301.390 2.620 10 0 DFAERN C[C@H]1CCc2c(sc(NC(=O)c3ccccn3)c2C(N)=O)C1 ZINC000027931803 278387681 /nfs/dbraw/zinc/38/76/81/278387681.db2.gz YWOIAELNEUUHEY-VIFPVBQESA-N 0 0 315.398 2.619 10 0 DFAERN Cc1n[nH]c(=O)c2nn(-c3cccc(Br)c3)cc21 ZINC000020272372 279230492 /nfs/dbraw/zinc/23/04/92/279230492.db2.gz DPCGNHFSRKGRTQ-UHFFFAOYSA-N 0 0 305.135 2.592 10 0 DFAERN Cn1nc(NC2CCOCC2)c2ccc(Br)cc21 ZINC000089197428 279398280 /nfs/dbraw/zinc/39/82/80/279398280.db2.gz GOKUPPIYSOMLDO-UHFFFAOYSA-N 0 0 310.195 2.927 10 0 DFAERN Cc1ccc([C@@H]2NC(=O)N3[C@H](c4ccc(C)cc4)NC(=O)N23)cc1 ZINC000000343791 280968808 /nfs/dbraw/zinc/96/88/08/280968808.db2.gz RJUKEWAIFVMZFE-HZPDHXFCSA-N 0 0 322.368 2.966 10 0 DFAERN Cc1nnc([C@@H]2CCCCN2C(=O)CO[C@H]2CCCC[C@H]2C)[nH]1 ZINC000328736470 293361436 /nfs/dbraw/zinc/36/14/36/293361436.db2.gz LECXLGDCEZCXDF-SNPRPXQTSA-N 0 0 320.437 2.762 10 0 DFAERN Cc1ccc2c(n1)NC(=O)[C@]21CCCN(C(=O)OC(C)(C)C)C1 ZINC000089222069 301917406 /nfs/dbraw/zinc/91/74/06/301917406.db2.gz MCPRWEPBTPODHG-KRWDZBQOSA-N 0 0 317.389 2.611 10 0 DFAERN Nc1cccc(S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000259262881 335822470 /nfs/dbraw/zinc/82/24/70/335822470.db2.gz PZERUNDAEIALPS-UHFFFAOYSA-N 0 0 312.188 2.864 10 0 DFAERN Nc1[nH]c2cc(Cl)cnc2c1S(=O)(=O)c1ccccc1 ZINC000584620268 337372128 /nfs/dbraw/zinc/37/21/28/337372128.db2.gz XXQCZHZDQOGOJG-UHFFFAOYSA-N 0 0 307.762 2.631 10 0 DFAERN Fc1cc(N2CCC3(CC2)OCCO3)ccc1Br ZINC000584615557 337372676 /nfs/dbraw/zinc/37/26/76/337372676.db2.gz OFIPQILHAIFIKV-UHFFFAOYSA-N 0 0 316.170 2.932 10 0 DFAERN CS(=O)(=O)CCCCn1c(CO)cc2cc(Cl)ccc21 ZINC000584618931 337373361 /nfs/dbraw/zinc/37/33/61/337373361.db2.gz YIFQPMRMULFUSX-UHFFFAOYSA-N 0 0 315.822 2.612 10 0 DFAERN O=C1c2ccccc2C(=O)N1Cc1cc(Br)ccn1 ZINC000584619061 337373365 /nfs/dbraw/zinc/37/33/65/337373365.db2.gz CZXCYXHGAASFCT-UHFFFAOYSA-N 0 0 317.142 2.640 10 0 DFAERN C=CC(=O)N[C@H]1CCC[C@@H](c2ccc(C(N)=O)c3[nH]ccc32)C1 ZINC000584619622 337374143 /nfs/dbraw/zinc/37/41/43/337374143.db2.gz VOJDSPGXWOOAFB-NEPJUHHUSA-N 0 0 311.385 2.595 10 0 DFAERN CCCc1[nH]c(=O)c(C(=O)N2CCCC2)cc1Br ZINC000584621654 337374895 /nfs/dbraw/zinc/37/48/95/337374895.db2.gz AMWMAOLXCMOQFK-UHFFFAOYSA-N 0 0 313.195 2.738 10 0 DFAERN Cc1nnn(Cc2cc(C(F)F)ccc2Br)n1 ZINC000584625752 337375534 /nfs/dbraw/zinc/37/55/34/337375534.db2.gz URCVRMLIVLXYGT-UHFFFAOYSA-N 0 0 303.110 2.730 10 0 DFAERN C[C@H]1NC(=O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000584629808 337376565 /nfs/dbraw/zinc/37/65/65/337376565.db2.gz OPXUOICFWSLPFB-OLMNPRSZSA-N 0 0 311.381 2.676 10 0 DFAERN CCCc1[nH]c(=O)c(C(=O)NCC2CC2)cc1Br ZINC000584632102 337377235 /nfs/dbraw/zinc/37/72/35/337377235.db2.gz CJAKKRJNUCSYET-UHFFFAOYSA-N 0 0 313.195 2.642 10 0 DFAERN Cc1ccc(C=O)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000584661108 337378306 /nfs/dbraw/zinc/37/83/06/337378306.db2.gz MSTDOTIPERKBTM-UHFFFAOYSA-N 0 0 304.390 2.865 10 0 DFAERN O=c1cc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)nc[nH]1 ZINC000584641254 337380044 /nfs/dbraw/zinc/38/00/44/337380044.db2.gz XPCUWLJUZBLRQA-UHFFFAOYSA-N 0 0 308.128 2.737 10 0 DFAERN CNc1cc(N2CCN(CC(F)(F)F)CC2)c(Cl)cc1N ZINC000584644199 337380291 /nfs/dbraw/zinc/38/02/91/337380291.db2.gz YTNBJNNQKPWMOM-UHFFFAOYSA-N 0 0 322.762 2.648 10 0 DFAERN COC(=O)COc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2 ZINC000584653048 337381080 /nfs/dbraw/zinc/38/10/80/337381080.db2.gz FERSXDNTNRZASR-UHFFFAOYSA-N 0 0 321.373 2.532 10 0 DFAERN Cc1oc2nc(CN3CCO[C@H]4CCCC[C@H]43)nc(N)c2c1C ZINC000328623232 534558392 /nfs/dbraw/zinc/55/83/92/534558392.db2.gz YRFHSIYNKURKNW-OLZOCXBDSA-N 0 0 316.405 2.565 10 0 DFAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CCC[C@@]2(CCCOC2)C1 ZINC000328676399 534685825 /nfs/dbraw/zinc/68/58/25/534685825.db2.gz RQVCQCPJVGFJHF-WMLDXEAASA-N 0 0 308.422 2.695 10 0 DFAERN O=C(C[C@@H]1CCCCNC1=O)N1CCCC[C@H]1c1cn[nH]c1 ZINC000329297035 534686304 /nfs/dbraw/zinc/68/63/04/534686304.db2.gz TWNRBOIZXFKXCS-JSGCOSHPSA-N 0 0 304.394 2.610 10 0 DFAERN O=C(C[C@@H]1CCCCNC1=O)N1CCCC[C@H]1c1ncc[nH]1 ZINC000328781276 534686365 /nfs/dbraw/zinc/68/63/65/534686365.db2.gz MSLKTUFUSOOIGM-STQMWFEESA-N 0 0 304.394 2.610 10 0 DFAERN O=C(C[C@@H]1CCCCNC1=O)N1CCO[C@H](c2cccs2)C1 ZINC000329564298 534687738 /nfs/dbraw/zinc/68/77/38/534687738.db2.gz SGLKXIUSOGZZFC-STQMWFEESA-N 0 0 322.430 2.795 10 0 DFAERN O=S(=O)(NC[C@H]1CCCCC(F)(F)C1)NC1CCCC1 ZINC000330222985 534868055 /nfs/dbraw/zinc/86/80/55/534868055.db2.gz SCSTWNDHTSDUGQ-NSHDSACASA-N 0 0 310.410 2.569 10 0 DFAERN CCN1C(=O)COc2cc(NC(=O)c3ccccc3C)ccc21 ZINC000012122814 535432142 /nfs/dbraw/zinc/43/21/42/535432142.db2.gz UEUAZLQFWADMKR-UHFFFAOYSA-N 0 0 310.353 2.993 10 0 DFAERN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1C[C@@H](O)C2=O ZINC000038458574 571754114 /nfs/dbraw/zinc/75/41/14/571754114.db2.gz HLQYTKUIIJTNHH-LLIWRYSGSA-N 0 0 306.446 2.930 10 0 endogenous,in-man DFAERN O=C([O-])CC[N@H+](Cc1cn2ccccc2n1)Cc1ccccc1 ZINC000692437293 599842082 /nfs/dbraw/zinc/84/20/82/599842082.db2.gz PRIHLZWPSUNVTH-UHFFFAOYSA-N 0 0 309.369 2.811 10 0 DFAERN CC[N@H+](CCC(=O)Nc1cc(Cl)ccc1Cl)CC(=O)[O-] ZINC000038018227 600102033 /nfs/dbraw/zinc/10/20/33/600102033.db2.gz RROCFQSFBCJRTN-UHFFFAOYSA-N 0 0 319.188 2.729 10 0 DFAERN CCC[C@@](C)([NH2+]CCC(=O)Nc1cccc(Cl)c1)C(=O)[O-] ZINC000036807937 600461803 /nfs/dbraw/zinc/46/18/03/600461803.db2.gz KDFOETLHQIQMGE-OAHLLOKOSA-N 0 0 312.797 2.902 10 0 DFAERN C/C(=C/CN1CCC[N@@H+](Cc2ccccc2)C[C@@H]1C)C(=O)[O-] ZINC000382574238 601171492 /nfs/dbraw/zinc/17/14/92/601171492.db2.gz AJDBBIWUJCDAFU-TYWAAFNRSA-N 0 0 302.418 2.614 10 0 DFAERN CC(C)(C)OC(=O)NCCOCCOc1cc(N=[N+]=[N-])ccn1 ZINC000219363511 398346608 /nfs/dbraw/zinc/34/66/08/398346608.db2.gz JEDVLPLLBPCFJG-UHFFFAOYSA-N 0 0 323.353 2.944 10 0 DFAERN NC(=O)CC[S@](=O)Cc1ccc2oc3ccccc3c2c1 ZINC000219973802 398347075 /nfs/dbraw/zinc/34/70/75/398347075.db2.gz KFHVZIHHWFKMKM-NRFANRHFSA-N 0 0 301.367 2.710 10 0 DFAERN Cc1cnn([C@H]2CCCN(C(=O)C[C@H]3CCCCC(=O)N3)C2)c1 ZINC000328652103 231286951 /nfs/dbraw/zinc/28/69/51/231286951.db2.gz JXCZLDJUQKVTTP-CABCVRRESA-N 0 0 318.421 2.644 10 0 DFAERN C[C@H](c1nc(Cc2ccc(F)cc2)no1)N1CCOC[C@@H](C)C1 ZINC000328662556 231296002 /nfs/dbraw/zinc/29/60/02/231296002.db2.gz ATSYJNAUZQZLOQ-QWHCGFSZSA-N 0 0 319.380 2.829 10 0 DFAERN O=C(Nc1cc[nH]c(=O)c1)c1ccc(C(F)(F)F)cc1F ZINC000218293123 398345815 /nfs/dbraw/zinc/34/58/15/398345815.db2.gz GNQVOBSTNATTLU-UHFFFAOYSA-N 0 0 300.211 2.785 10 0 DFAERN C[C@H]1CC[C@H](Cn2nc(Br)cc2Br)O1 ZINC000232024695 398357181 /nfs/dbraw/zinc/35/71/81/398357181.db2.gz QJNCNISJQDPPKA-NKWVEPMBSA-N 0 0 324.016 2.976 10 0 DFAERN COc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)ccc1N ZINC000231261259 398357544 /nfs/dbraw/zinc/35/75/44/398357544.db2.gz KLFNTPMWNUYNBI-LBPRGKRZSA-N 0 0 308.378 2.666 10 0 DFAERN O=c1ccc2cc(I)cc(Cl)c2[nH]1 ZINC000232154887 398358061 /nfs/dbraw/zinc/35/80/61/398358061.db2.gz HDCMYDQXZQWHEL-UHFFFAOYSA-N 0 0 305.502 2.786 10 0 DFAERN C[C@H](c1nc(Cc2ccc(F)cc2)no1)N1CCC(=O)[C@H](C)C1 ZINC000328719525 231320348 /nfs/dbraw/zinc/32/03/48/231320348.db2.gz VPAYIOGFGHWSBT-VXGBXAGGSA-N 0 0 317.364 2.771 10 0 DFAERN Cc1nnc([C@H]2CCCCN2C(=O)c2scnc2C2CC2)[nH]1 ZINC000328735238 231324865 /nfs/dbraw/zinc/32/48/65/231324865.db2.gz KNQYQEWCEVUGGR-LLVKDONJSA-N 0 0 317.418 2.814 10 0 DFAERN COc1ccc(C2=C(OC)C=C3C(=O)C[C@H](O)C=C3O2)cc1 ZINC000006484231 398355577 /nfs/dbraw/zinc/35/55/77/398355577.db2.gz XIQIMUVAMJIXOJ-NSHDSACASA-N 0 0 300.310 2.667 10 0 DFAERN Clc1ccc(-c2nc(I)ns2)nc1 ZINC000230110547 398355744 /nfs/dbraw/zinc/35/57/44/398355744.db2.gz JMLABENSZZDRAG-UHFFFAOYSA-N 0 0 323.546 2.858 10 0 DFAERN O=C(C[C@H]1CCCCNC1=O)N1CCC[C@H]1c1ccncc1 ZINC000328750428 231329233 /nfs/dbraw/zinc/32/92/33/231329233.db2.gz BZDGWKRYZAOCTQ-CABCVRRESA-N 0 0 301.390 2.892 10 0 DFAERN C[C@@H](NN)c1cc(Br)sc1Br ZINC000235204006 398360618 /nfs/dbraw/zinc/36/06/18/398360618.db2.gz ZDICTFLUFMFQQY-GSVOUGTGSA-N 0 0 300.019 2.797 10 0 DFAERN Nc1noc(-c2ccoc2Cl)c1I ZINC000236393327 398361384 /nfs/dbraw/zinc/36/13/84/398361384.db2.gz FCOOMWBIFIVBNO-UHFFFAOYSA-N 0 0 310.478 2.775 10 0 DFAERN O=C(C[C@H]1CCCCNC1=O)N1CCCC[C@@H]1c1ncc[nH]1 ZINC000328780940 231341298 /nfs/dbraw/zinc/34/12/98/231341298.db2.gz MSLKTUFUSOOIGM-CHWSQXEVSA-N 0 0 304.394 2.610 10 0 DFAERN Cn1ncc(C(=O)N2CCC[C@H](c3nccs3)C2)c1C1CC1 ZINC000328900248 231380325 /nfs/dbraw/zinc/38/03/25/231380325.db2.gz YAVQWLYYNGVVDJ-LBPRGKRZSA-N 0 0 316.430 2.774 10 0 DFAERN CC(C)(C)OC(=O)n1c(Br)cc2ccc(=O)[nH]c21 ZINC000088384911 185247880 /nfs/dbraw/zinc/24/78/80/185247880.db2.gz INYYJBFALALRST-UHFFFAOYSA-N 0 0 313.151 2.875 10 0 DFAERN Cc1c(Br)cccc1C(=O)Nc1ccc(N)nc1 ZINC000088441978 185250698 /nfs/dbraw/zinc/25/06/98/185250698.db2.gz DKZXBLAWJQAGBP-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN COc1nc(OC(F)(F)F)ccc1I ZINC000238396715 398377535 /nfs/dbraw/zinc/37/75/35/398377535.db2.gz SISYXHHIKOJPTR-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN Cc1cc(OC(F)(F)F)cnc1I ZINC000238495491 398378282 /nfs/dbraw/zinc/37/82/82/398378282.db2.gz BSEVQWATDXQRNH-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN Fc1ccc(OC(F)(F)F)nc1I ZINC000238533493 398378322 /nfs/dbraw/zinc/37/83/22/398378322.db2.gz VFVQBDQLBGDIBX-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN OCc1c(Br)cc(F)c(Br)c1F ZINC000238707251 398378399 /nfs/dbraw/zinc/37/83/99/398378399.db2.gz ICTAYIRTYVIAQX-UHFFFAOYSA-N 0 0 301.912 2.982 10 0 DFAERN Cn1cc(C[C@@H](CO)NC(=O)OC(C)(C)C)c2ccccc21 ZINC000238544831 398378571 /nfs/dbraw/zinc/37/85/71/398378571.db2.gz AQBSNUJWVAADGQ-ZDUSSCGKSA-N 0 0 304.390 2.606 10 0 DFAERN C[C@@H]1CCCC[N@@H+]1CCC(=O)N[C@H](CC(=O)[O-])c1ccccc1 ZINC000245224329 398381363 /nfs/dbraw/zinc/38/13/63/398381363.db2.gz VCOALVREFCKGJU-GDBMZVCRSA-N 0 0 318.417 2.583 10 0 DFAERN CCCCc1c(C(=O)OC)c(C(=O)OC)nn1-c1ccccc1 ZINC000090429141 185295690 /nfs/dbraw/zinc/29/56/90/185295690.db2.gz QXMTWUCZFZYSBR-UHFFFAOYSA-N 0 0 316.357 2.788 10 0 DFAERN NC(=O)c1ccc2[nH]c(-c3ccccc3-c3ncc[nH]3)nc2c1 ZINC000090585555 185305271 /nfs/dbraw/zinc/30/52/71/185305271.db2.gz SOOYUQZUAYPPTJ-UHFFFAOYSA-N 0 0 303.325 2.719 10 0 DFAERN Nc1nc2nc[nH]c2c(OCc2ccc(C(F)(F)F)cc2)n1 ZINC000090602173 185305986 /nfs/dbraw/zinc/30/59/86/185305986.db2.gz GUNFTFXTDWYWQH-UHFFFAOYSA-N 0 0 309.251 2.533 10 0 DFAERN O=c1[nH]c2c(-c3ccc(Br)cc3)csc2c(=O)o1 ZINC000090549455 185302383 /nfs/dbraw/zinc/30/23/83/185302383.db2.gz GAEPARFTEARYNS-UHFFFAOYSA-N 0 0 324.155 2.972 10 0 DFAERN O=C1C=N[C@H]2C(c3ccc(O)cc3)=C(c3ccc(O)cc3)NN2C1 ZINC000090713184 185310999 /nfs/dbraw/zinc/31/09/99/185310999.db2.gz VXXVLPCPMJSPKQ-GOSISDBHSA-N 0 0 321.336 2.596 10 0 DFAERN C[C@@H]1C=C[C@@H](C)N1C(=O)c1nc(-c2ccsc2)cnc1N ZINC000584661780 398396586 /nfs/dbraw/zinc/39/65/86/398396586.db2.gz JEYOGYMHKHGOMY-NXEZZACHSA-N 0 0 300.387 2.576 10 0 DFAERN Cc1cc(C(=O)N[C@@H]2CC[C@@H]3CCC[C@H]3C2)c2cnn(C)c2n1 ZINC000330110201 231713968 /nfs/dbraw/zinc/71/39/68/231713968.db2.gz QHEDOOHFUVIOKX-MELADBBJSA-N 0 0 312.417 2.975 10 0 DFAERN CC[C@H](O)c1cnn(-c2ccc(C(=O)OC(C)(C)C)c(F)c2)n1 ZINC000584644853 398396199 /nfs/dbraw/zinc/39/61/99/398396199.db2.gz JFFDAFMGTAUBML-AWEZNQCLSA-N 0 0 321.352 2.805 10 0 DFAERN C[C@H](CS(=O)(=O)N[C@@H]1CCC[C@H]2OCC[C@H]21)c1ccccc1 ZINC000330331667 231792042 /nfs/dbraw/zinc/79/20/42/231792042.db2.gz XOJUUZXRTZQOKX-XLNGHYISSA-N 0 0 323.458 2.667 10 0 DFAERN C[C@@H]1CCCC[C@@H]1CNS(=O)(=O)c1ccnc(Cl)c1 ZINC000042867801 190672237 /nfs/dbraw/zinc/67/22/37/190672237.db2.gz YCMQCIIHVUVSKJ-GHMZBOCLSA-N 0 0 302.827 2.840 10 0 DFAERN C[C@@H](C(=O)N1CCCCC1)N1CCSc2ccc(N)cc21 ZINC000038051408 295719877 /nfs/dbraw/zinc/71/98/77/295719877.db2.gz JWNHHGXFQRRLOM-LBPRGKRZSA-N 0 0 305.447 2.582 10 0 DFAERN O=C(NC1CCC1)c1sccc1I ZINC000306168696 398507291 /nfs/dbraw/zinc/50/72/91/398507291.db2.gz XYUYRVGGNDQJGY-UHFFFAOYSA-N 0 0 307.156 2.635 10 0 DFAERN Cc1ccc(-c2nsc(I)n2)nc1 ZINC000306572012 398508710 /nfs/dbraw/zinc/50/87/10/398508710.db2.gz GJIOSCVPEOAUDW-UHFFFAOYSA-N 0 0 303.128 2.513 10 0 DFAERN NC(=O)c1c(F)cc(F)c(Br)c1Br ZINC000306625640 398508914 /nfs/dbraw/zinc/50/89/14/398508914.db2.gz HCHKWDRNOUASDA-UHFFFAOYSA-N 0 0 314.911 2.589 10 0 DFAERN CO[C@H](C)C(=O)Nc1cccc(I)c1C ZINC000307274238 398510942 /nfs/dbraw/zinc/51/09/42/398510942.db2.gz YSYFYHILZISSOC-MRVPVSSYSA-N 0 0 319.142 2.573 10 0 DFAERN O=C(Nc1cc(Cl)c(Br)cn1)C(F)(F)F ZINC000307207953 398510974 /nfs/dbraw/zinc/51/09/74/398510974.db2.gz JWMHTBZAKRPRCS-UHFFFAOYSA-N 0 0 303.465 2.998 10 0 DFAERN COC(=O)c1ncc(Br)cc1OC(F)(F)F ZINC000309236686 398513475 /nfs/dbraw/zinc/51/34/75/398513475.db2.gz CCZBLAOAHOXPIL-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN O=S(=O)([O-])SCC[NH2+]CCCCCc1ccccc1 ZINC000031333116 398515043 /nfs/dbraw/zinc/51/50/43/398515043.db2.gz WIOLAWBMDVBVDE-UHFFFAOYSA-N 0 0 303.449 2.525 10 0 DFAERN CCCNC(=O)c1ccc(NC(=O)CNc2ccccc2)cc1 ZINC000066193096 282469471 /nfs/dbraw/zinc/46/94/71/282469471.db2.gz MBMNPHPOVBNZCU-UHFFFAOYSA-N 0 0 311.385 2.877 10 0 DFAERN C[C@H]1CCC[C@@H](CCCC[NH2+]CCOS(=O)([O-])=S)C1 ZINC000031569894 398518080 /nfs/dbraw/zinc/51/80/80/398518080.db2.gz YJYNLBSUQBRMED-QWHCGFSZSA-N 0 0 309.497 2.724 10 0 DFAERN Ic1nnc(CC[C@@H]2CCCCO2)s1 ZINC000068993008 398541965 /nfs/dbraw/zinc/54/19/65/398541965.db2.gz UMFHVEQWOCKHMI-ZETCQYMHSA-N 0 0 324.187 2.644 10 0 DFAERN CCN(CC)C(=O)C[C@H](Br)C(=O)c1ccccc1 ZINC000034465689 398548182 /nfs/dbraw/zinc/54/81/82/398548182.db2.gz OBFPQIZMBITNHF-LBPRGKRZSA-N 0 0 312.207 2.891 10 0 DFAERN Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2F)ccc1O ZINC000034957184 398549995 /nfs/dbraw/zinc/54/99/95/398549995.db2.gz ORDOVBCLTSBWGQ-UHFFFAOYSA-N 0 0 316.741 2.568 10 0 DFAERN Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2F)c1 ZINC000034957191 398550152 /nfs/dbraw/zinc/55/01/52/398550152.db2.gz WRIYVKLLCIOQQA-UHFFFAOYSA-N 0 0 300.742 2.862 10 0 DFAERN CCOC(CNC(=O)OCc1ccccc1)(OCC)OCC ZINC000038229351 398556976 /nfs/dbraw/zinc/55/69/76/398556976.db2.gz UOVFHAFKAOQRAQ-UHFFFAOYSA-N 0 0 311.378 2.676 10 0 DFAERN Cc1cccc2c(=O)oc(=O)n(CCCOc3ccccc3)c12 ZINC000039287840 398559336 /nfs/dbraw/zinc/55/93/36/398559336.db2.gz XUFVYOQGOJLTLZ-UHFFFAOYSA-N 0 0 311.337 2.732 10 0 DFAERN COc1ccc(-c2ccc(OC)c(=O)c(OC)c2OC)cc1 ZINC000039175069 398558029 /nfs/dbraw/zinc/55/80/29/398558029.db2.gz VVSBRXAQJFNNKN-UHFFFAOYSA-N 0 0 302.326 2.748 10 0 DFAERN COC(=O)CCCC[C@H](CCCC(=O)OC)CSC(C)=O ZINC000039130952 398558198 /nfs/dbraw/zinc/55/81/98/398558198.db2.gz ZSNUXPADXFHQQO-CYBMUJFWSA-N 0 0 318.435 2.959 10 0 DFAERN CC1CCC(C(N)=S)(N2C(=O)c3ccccc3C2=O)CC1 ZINC000040365446 398561521 /nfs/dbraw/zinc/56/15/21/398561521.db2.gz TZXRSDBKVQKDLW-UHFFFAOYSA-N 0 0 302.399 2.518 10 0 DFAERN COc1ccc(-n2nnc(CO)c2-c2cc(F)cc(F)c2)cc1 ZINC000070457333 190897124 /nfs/dbraw/zinc/89/71/24/190897124.db2.gz SVHMTATVHCBZMW-UHFFFAOYSA-N 0 0 317.295 2.713 10 0 DFAERN CCCNC(=O)N1CCC([C@H]2c3ccccc3NC2=O)CC1 ZINC000170062747 535082052 /nfs/dbraw/zinc/08/20/52/535082052.db2.gz SOOQJPQBXWRZDR-HNNXBMFYSA-N 0 0 301.390 2.554 10 0 DFAERN Ic1cccc(Oc2nncs2)c1 ZINC000069965544 398591311 /nfs/dbraw/zinc/59/13/11/398591311.db2.gz BGTFULAEXVLAMA-UHFFFAOYSA-N 0 0 304.112 2.935 10 0 DFAERN Cc1ccccc1C(=O)CN1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000070459788 398594945 /nfs/dbraw/zinc/59/49/45/398594945.db2.gz FSXCSZBPNVXPAW-AWEZNQCLSA-N 0 0 318.417 2.777 10 0 DFAERN Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)c(C)o1 ZINC000043975425 398633983 /nfs/dbraw/zinc/63/39/83/398633983.db2.gz BRZOVKBLISMWAJ-UHFFFAOYSA-N 0 0 313.401 2.938 10 0 DFAERN O=C(NCC1CCN(c2ncccn2)CC1)Nc1ccccc1 ZINC000043977742 398634291 /nfs/dbraw/zinc/63/42/91/398634291.db2.gz ORCMIQUEXZNLGE-UHFFFAOYSA-N 0 0 311.389 2.515 10 0 DFAERN CCCC(=O)NCC1CCN(C(=O)c2ccccc2F)CC1 ZINC000044006142 398635132 /nfs/dbraw/zinc/63/51/32/398635132.db2.gz QYAOAWCJTJDXKN-UHFFFAOYSA-N 0 0 306.381 2.594 10 0 DFAERN Cc1ccc(=O)n([C@H](C)C(=O)Nc2ccc(C)c(Cl)c2)n1 ZINC000044395047 398642931 /nfs/dbraw/zinc/64/29/31/398642931.db2.gz RNXIRGUIJOQPPB-LLVKDONJSA-N 0 0 305.765 2.713 10 0 DFAERN Cc1cccc(NC(=O)C2CCN(C(=O)NC3CC3)CC2)c1 ZINC000044457941 398644502 /nfs/dbraw/zinc/64/45/02/398644502.db2.gz PLFKOVCUDDFCCP-UHFFFAOYSA-N 0 0 301.390 2.518 10 0 DFAERN COC(=O)c1c(Br)ccnc1OC(F)(F)F ZINC000381541351 398659985 /nfs/dbraw/zinc/65/99/85/398659985.db2.gz IQPKOBYLVKKWCT-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN COC(=O)c1cnc(OC(F)(F)F)c(Br)c1 ZINC000381592199 398660279 /nfs/dbraw/zinc/66/02/79/398660279.db2.gz DKSLMICSLYJJQI-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN Cc1csc(-c2ccc(CNC(=O)[C@H]3CCOC3)cc2)n1 ZINC000097938051 398668944 /nfs/dbraw/zinc/66/89/44/398668944.db2.gz GATDOLPFBACFHA-AWEZNQCLSA-N 0 0 302.399 2.771 10 0 DFAERN O=C(Cc1ccccc1)N1CCCC[C@@H]1c1nncn1CC1CC1 ZINC000097941483 398669989 /nfs/dbraw/zinc/66/99/89/398669989.db2.gz UFOWHYSEJIMLIQ-QGZVFWFLSA-N 0 0 324.428 2.984 10 0 DFAERN COC(=O)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1C ZINC000072415976 191155032 /nfs/dbraw/zinc/15/50/32/191155032.db2.gz JDHDCTPDIMOXRK-UHFFFAOYSA-N 0 0 300.236 2.866 10 0 DFAERN CCc1c(C)nc2n(c1=O)CN(C1CC1)CN2c1ccccc1 ZINC000072441719 191167311 /nfs/dbraw/zinc/16/73/11/191167311.db2.gz JBKCNDLFSFYXGB-UHFFFAOYSA-N 0 0 310.401 2.645 10 0 DFAERN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)Cn2ncnc2N1 ZINC000072466226 191173832 /nfs/dbraw/zinc/17/38/32/191173832.db2.gz BWFXHDNTGQOTFH-UHFFFAOYSA-N 0 0 323.278 2.635 10 0 DFAERN COc1ccc(C(=O)N[C@@H](C)[C@H]2COc3ccccc3O2)cc1 ZINC000000270953 180744614 /nfs/dbraw/zinc/74/46/14/180744614.db2.gz FSGQHFLGCZSGJZ-YVEFUNNKSA-N 0 0 313.353 2.654 10 0 DFAERN CCc1c(C#N)ccc(C(=O)OC)c1I ZINC000396164530 398680016 /nfs/dbraw/zinc/68/00/16/398680016.db2.gz UFELVTUSNRNRDO-UHFFFAOYSA-N 0 0 315.110 2.512 10 0 DFAERN CC[C@H](C)c1nnc(N2CC(=O)N[C@@H]3CCCC[C@H]32)n1C(C)C ZINC000428198656 398703200 /nfs/dbraw/zinc/70/32/00/398703200.db2.gz ZGVUPJAWUAQNKT-BFHYXJOUSA-N 0 0 319.453 2.620 10 0 DFAERN O=C1c2cc(Cl)ccc2-n2c1nc1cc(F)ccc1c2=O ZINC000003597658 181038572 /nfs/dbraw/zinc/03/85/72/181038572.db2.gz QUVVHRRCMVEHJM-UHFFFAOYSA-N 0 0 300.676 2.723 10 0 DFAERN O=C(N/C(=C\c1ccco1)C(=O)N1CCCC1)c1ccsc1 ZINC000003670751 181044429 /nfs/dbraw/zinc/04/44/29/181044429.db2.gz AVMFUGWBLAJPER-UVTDQMKNSA-N 0 0 316.382 2.734 10 0 DFAERN CNC(=O)c1ccsc1NC(=O)c1ccc(C(C)=O)cc1 ZINC000004281752 181093018 /nfs/dbraw/zinc/09/30/18/181093018.db2.gz ZASOCTZOOBUXAM-UHFFFAOYSA-N 0 0 302.355 2.563 10 0 DFAERN Cc1ccc(CCn2c(=O)[nH]c3ccc(Cl)cc3c2=O)cc1 ZINC000073658237 191337965 /nfs/dbraw/zinc/33/79/65/191337965.db2.gz WXEKPHDOOCDDGH-UHFFFAOYSA-N 0 0 314.772 2.894 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(Nc2nccnc2Cl)CC1 ZINC000073737324 191349525 /nfs/dbraw/zinc/34/95/25/191349525.db2.gz BDBINWFGUJXDEL-UHFFFAOYSA-N 0 0 312.801 2.941 10 0 DFAERN CCOC(=O)/C=C/c1ccc(I)cc1 ZINC000114554931 398746296 /nfs/dbraw/zinc/74/62/96/398746296.db2.gz PJZIVTJXRUYXQX-VMPITWQZSA-N 0 0 302.111 2.868 10 0 DFAERN COc1cccc(C(=O)Nc2nnc(-c3ccco3)o2)c1OC ZINC000005169473 181212717 /nfs/dbraw/zinc/21/27/17/181212717.db2.gz UHJYGCIQPLIXGG-UHFFFAOYSA-N 0 0 315.285 2.599 10 0 DFAERN CCOc1cccc2sc(N3CCN(C(=O)CC)CC3)nc21 ZINC000005181847 181213940 /nfs/dbraw/zinc/21/39/40/181213940.db2.gz AUYHXQYUXSOOLA-UHFFFAOYSA-N 0 0 319.430 2.754 10 0 DFAERN Cc1ccc(NC(=O)[C@@H](C)Sc2nccc(=O)[nH]2)cc1Cl ZINC000005238058 181219940 /nfs/dbraw/zinc/21/99/40/181219940.db2.gz OYJLRJMNNADSFU-SECBINFHSA-N 0 0 323.805 2.851 10 0 DFAERN COC(=O)c1ccccc1NC(=O)c1ccc(OC(C)=O)cc1 ZINC000005378894 181236333 /nfs/dbraw/zinc/23/63/33/181236333.db2.gz GJZSHULCUDOOSO-UHFFFAOYSA-N 0 0 313.309 2.651 10 0 DFAERN Cc1ccc(NCN2C(=O)CSC2=O)c(Br)c1 ZINC000005277146 181225816 /nfs/dbraw/zinc/22/58/16/181225816.db2.gz NUOPUJIDQWTNFA-UHFFFAOYSA-N 0 0 315.192 2.822 10 0 DFAERN CN1C(=O)c2ccccc2C12CCN(C(=O)OC(C)(C)C)CC2 ZINC000080230146 192014398 /nfs/dbraw/zinc/01/43/98/192014398.db2.gz MNOTWFRKOOFFCF-UHFFFAOYSA-N 0 0 316.401 2.998 10 0 DFAERN CC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@@H](O)[C@@H]2O ZINC000005651675 181268071 /nfs/dbraw/zinc/26/80/71/181268071.db2.gz KMVJBESLNMZCAQ-ATNRFADISA-N 0 0 302.414 2.970 10 0 DFAERN COc1cc(OC)cc(C(O)c2cc(OC)cc(OC)c2)c1 ZINC000117206380 398764601 /nfs/dbraw/zinc/76/46/01/398764601.db2.gz AUFYDVFOZFZXPL-UHFFFAOYSA-N 0 0 304.342 2.803 10 0 DFAERN CNc1ncc2cc(-c3c(C)cnc4c3cc[nH]c4=O)ccc2n1 ZINC000118480338 398769983 /nfs/dbraw/zinc/76/99/83/398769983.db2.gz RMONLWHPZZIJDJ-UHFFFAOYSA-N 0 0 317.352 2.883 10 0 DFAERN CCc1cc(NCc2coc3ccccc3c2=O)c(=O)[nH]c1C ZINC000005887333 181293038 /nfs/dbraw/zinc/29/30/38/181293038.db2.gz GPOGYELAMQPQPR-UHFFFAOYSA-N 0 0 310.353 2.964 10 0 DFAERN CNc1ncc(Br)cc1C(=O)NCc1ccccc1 ZINC000050721621 398812610 /nfs/dbraw/zinc/81/26/10/398812610.db2.gz HKDIEWLYEVGTQC-UHFFFAOYSA-N 0 0 320.190 2.816 10 0 DFAERN COc1ccc(C(SC)=C2C(=O)OC(C)(C)OC2=O)cc1 ZINC000136424964 398874614 /nfs/dbraw/zinc/87/46/14/398874614.db2.gz LWBCBBAVNWISAJ-UHFFFAOYSA-N 0 0 308.355 2.605 10 0 DFAERN Cc1cccc(C(C)C)c1N1C(=N)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000136769585 398875109 /nfs/dbraw/zinc/87/51/09/398875109.db2.gz AMZJLZWRWIQTGX-QWHCGFSZSA-N 0 0 324.471 2.772 10 0 DFAERN CC(=O)OC[C@@H](OC(C)=O)c1ccc(Br)cc1 ZINC000137360649 398876080 /nfs/dbraw/zinc/87/60/80/398876080.db2.gz GETPBWNFHWPCRT-GFCCVEGCSA-N 0 0 301.136 2.616 10 0 DFAERN CON(C)C(=O)CC[C@@H]1CC[C@@H](C)N1C(=O)OC(C)(C)C ZINC000140447569 398890253 /nfs/dbraw/zinc/89/02/53/398890253.db2.gz WKDIULTTXFCEFY-NEPJUHHUSA-N 0 0 300.399 2.574 10 0 DFAERN CCCCCO[C@H](CC(=O)OC)C(=O)OCc1ccccc1 ZINC000141439718 398895893 /nfs/dbraw/zinc/89/58/93/398895893.db2.gz KGPLQRXZOCOJPO-OAHLLOKOSA-N 0 0 308.374 2.868 10 0 DFAERN O[C@@]1(c2cccc(OC(F)(F)F)c2)CCOc2cccnc21 ZINC000144810215 398906809 /nfs/dbraw/zinc/90/68/09/398906809.db2.gz LZHBBZNFQRRILL-CQSZACIVSA-N 0 0 311.259 2.999 10 0 DFAERN COC(=O)c1ccc(NC=C2C(=O)Nc3ccccc32)cc1OC ZINC000144806077 398906898 /nfs/dbraw/zinc/90/68/98/398906898.db2.gz MQAYTEQGUQSPLY-UVTDQMKNSA-N 0 0 324.336 2.887 10 0 DFAERN Cc1ccccc1[C@H](Nc1cncc(Br)c1)C(N)=O ZINC000145261185 398907559 /nfs/dbraw/zinc/90/75/59/398907559.db2.gz XXVXMMBPETZPTP-ZDUSSCGKSA-N 0 0 320.190 2.791 10 0 DFAERN NC(=O)[C@@H](Nc1cncc(Br)c1)c1cccs1 ZINC000145100206 398907762 /nfs/dbraw/zinc/90/77/62/398907762.db2.gz HDRKADDSHVVVJX-JTQLQIEISA-N 0 0 312.192 2.544 10 0 DFAERN CCOC(=O)c1c(C)cc(F)cc1I ZINC000147050098 398911575 /nfs/dbraw/zinc/91/15/75/398911575.db2.gz YAUBUUDJVHKHQQ-UHFFFAOYSA-N 0 0 308.090 2.915 10 0 DFAERN COC(=O)CCCC1CCN(C(=O)Cc2ccccc2)CC1 ZINC000147925423 398914232 /nfs/dbraw/zinc/91/42/32/398914232.db2.gz FARSWUANUUIMLP-UHFFFAOYSA-N 0 0 303.402 2.811 10 0 DFAERN O=C(N[C@@H]1CCCc2c(O)cccc21)c1cc(=O)[nH]c(C2CC2)c1 ZINC000190275629 200510896 /nfs/dbraw/zinc/51/08/96/200510896.db2.gz TYRIEOZBWCAGRN-OAHLLOKOSA-N 0 0 324.380 2.765 10 0 DFAERN CO[C@H](n1cncn1)[C@@](C)(O)c1ccc(Cl)cc1Cl ZINC000006067226 181309865 /nfs/dbraw/zinc/30/98/65/181309865.db2.gz ZAIHDCVTOLNXJF-RYUDHWBXSA-N 0 0 302.161 2.638 10 0 in-vitro DFAERN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2O ZINC000006067627 181310018 /nfs/dbraw/zinc/31/00/18/181310018.db2.gz GUGSXATYPSGVAY-DHKQUUGRSA-N 0 0 306.446 2.642 10 0 endogenous,in-man DFAERN O=C(Oc1cc(Cl)c(Cl)cc1Cl)[C@@H]1CCC(=O)N1 ZINC000006091067 181312228 /nfs/dbraw/zinc/31/22/28/181312228.db2.gz DEPSACIPTIZHFP-QMMMGPOBSA-N 0 0 308.548 2.831 10 0 DFAERN Brc1nnc(-c2cncc(Br)c2)o1 ZINC000157826391 398955772 /nfs/dbraw/zinc/95/57/72/398955772.db2.gz CTXADDBXNMKHIE-UHFFFAOYSA-N 0 0 304.929 2.657 10 0 DFAERN Ic1noc(-c2cc3c(s2)CCC3)n1 ZINC000158610380 398958423 /nfs/dbraw/zinc/95/84/23/398958423.db2.gz WJSDDADPGXRPFQ-UHFFFAOYSA-N 0 0 318.139 2.891 10 0 DFAERN C[C@@]1(CNC(=O)c2cnn3ccncc23)CCCc2ccccc21 ZINC000193752462 201117539 /nfs/dbraw/zinc/11/75/39/201117539.db2.gz OIUGSTAVZDEXDS-IBGZPJMESA-N 0 0 320.396 2.753 10 0 DFAERN COC(=O)[C@@H]1Cc2ccccc2N1C(=O)OCc1ccccc1 ZINC000165340604 398991568 /nfs/dbraw/zinc/99/15/68/398991568.db2.gz PPAIJTZASZNZRG-INIZCTEOSA-N 0 0 311.337 2.928 10 0 DFAERN C[C@@H]1C[C@@H]1CNc1ccc(N)cc1I ZINC000166727379 398993913 /nfs/dbraw/zinc/99/39/13/398993913.db2.gz IPFJDIZCUCXPSR-HTQZYQBOSA-N 0 0 302.159 2.941 10 0 DFAERN Fc1ccc(-c2nsc(I)n2)cc1 ZINC000166073542 398993969 /nfs/dbraw/zinc/99/39/69/398993969.db2.gz ISEIWZKMUIQYNF-UHFFFAOYSA-N 0 0 306.103 2.949 10 0 DFAERN Cc1ccccc1NC(=O)CN1C(=O)CC2(CCCC2)CC1=O ZINC000006525626 181349638 /nfs/dbraw/zinc/34/96/38/181349638.db2.gz MKGDNHDIHXVYEO-UHFFFAOYSA-N 0 0 314.385 2.643 10 0 DFAERN CN1c2ccccc2C(=O)N2CC[C@@H]3c4ccccc4N[C@@H]3[C@@H]12 ZINC000247961226 202700516 /nfs/dbraw/zinc/70/05/16/202700516.db2.gz DXBPINCMCBARIM-BVGQSLNGSA-N 0 0 305.381 2.886 10 0 DFAERN Cc1cc(Cl)ccc1OCc1ccccc1[C@H](O)C(N)=O ZINC000211748891 201441157 /nfs/dbraw/zinc/44/11/57/201441157.db2.gz WYSYEDZVTFFLCA-HNNXBMFYSA-N 0 0 305.761 2.746 10 0 DFAERN Cc1nn(-c2cccc(F)c2)c2nc3c(c(N)c12)C(=O)CCC3 ZINC000618257305 399054300 /nfs/dbraw/zinc/05/43/00/399054300.db2.gz UPPBFIDEIVFLMX-UHFFFAOYSA-N 0 0 310.332 2.969 10 0 DFAERN Cc1oc(-c2ccccc2F)nc1C(=O)N=c1sccn1C ZINC000606441418 399070201 /nfs/dbraw/zinc/07/02/01/399070201.db2.gz UNRNEKAIOTXUEI-UHFFFAOYSA-N 0 0 317.345 2.930 10 0 DFAERN O=C(NC[C@]1(O)C=CCCC1)c1ccc(OC(F)(F)F)cc1 ZINC000606440867 399070372 /nfs/dbraw/zinc/07/03/72/399070372.db2.gz XUBDEKPTDDNQTC-AWEZNQCLSA-N 0 0 315.291 2.786 10 0 DFAERN Cc1ccc(/C=C\C(=O)N[C@@H](C)c2nc(C(F)(F)F)no2)o1 ZINC000606444648 399072159 /nfs/dbraw/zinc/07/21/59/399072159.db2.gz DNJWVRQYYPUADV-SLGIHZDVSA-N 0 0 315.251 2.880 10 0 DFAERN COc1cc2c(cc1C)[S@](=O)C(C(=O)OC(C)C)=C2Cl ZINC000250932951 202822904 /nfs/dbraw/zinc/82/29/04/202822904.db2.gz ZFKNXKOIZWOFAN-FQEVSTJZSA-N 0 0 314.790 2.984 10 0 DFAERN CN[C@H](C(=O)N[C@@H](C)c1ccc2ccccc2c1)c1cnn(C)c1 ZINC000262055156 203186371 /nfs/dbraw/zinc/18/63/71/203186371.db2.gz HWEXQPDGKWGOFY-UGSOOPFHSA-N 0 0 322.412 2.711 10 0 DFAERN Cc1cnccc1NC(=O)c1ccc(Br)cc1N ZINC000094046186 193341666 /nfs/dbraw/zinc/34/16/66/193341666.db2.gz RRDQIXHRSBQBEL-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN CN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ncccn1 ZINC000095075150 193417063 /nfs/dbraw/zinc/41/70/63/193417063.db2.gz COUBTSLGRHMYEB-ZDUSSCGKSA-N 0 0 306.410 2.560 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](C[S@@](=O)Cc2ccccn2)C1 ZINC000095084416 193418839 /nfs/dbraw/zinc/41/88/39/193418839.db2.gz DIQUBUIJPWEXNY-DMZKTXOQSA-N 0 0 324.446 2.587 10 0 DFAERN O=C(NC[C@H]1CN(c2ccc(F)cc2)C(=O)O1)c1ccccc1 ZINC000009069970 181600092 /nfs/dbraw/zinc/60/00/92/181600092.db2.gz ZJJCBSIOZJMYQL-HNNXBMFYSA-N 0 0 314.316 2.581 10 0 DFAERN O=c1nc(SC=C(O)c2ccc(Cl)cc2)[nH]c2nc[nH]c21 ZINC000010003344 181652962 /nfs/dbraw/zinc/65/29/62/181652962.db2.gz VLBPIYLDMCUJAO-UHFFFAOYSA-N 0 0 320.761 2.687 10 0 DFAERN CCCCC(=O)NC(=S)Nc1cccc(C(=O)NCCC)c1 ZINC000013620291 181869644 /nfs/dbraw/zinc/86/96/44/181869644.db2.gz HFHLDNICFMSTSL-UHFFFAOYSA-N 0 0 321.446 2.830 10 0 DFAERN O=C(NCCN1C(=O)CCc2ccccc21)c1ccc(F)cc1 ZINC000013697218 181881191 /nfs/dbraw/zinc/88/11/91/181881191.db2.gz JWZRWUDUPGSGAS-UHFFFAOYSA-N 0 0 312.344 2.535 10 0 DFAERN CC(C)n1cnc2c1nc(I)nc2Cl ZINC000013834610 181905344 /nfs/dbraw/zinc/90/53/44/181905344.db2.gz QDWXVKPYLBNGEU-UHFFFAOYSA-N 0 0 322.537 2.665 10 0 DFAERN COc1ccc(OC)c(S(=O)(=O)N(C(C)C)C(C)C)c1 ZINC000013939871 181913446 /nfs/dbraw/zinc/91/34/46/181913446.db2.gz YOUBCWNEIGRMPU-UHFFFAOYSA-N 0 0 301.408 2.511 10 0 DFAERN O=C(CS(=O)(=O)Nc1ccc(Cl)cc1)c1ccccc1 ZINC000198508493 399195532 /nfs/dbraw/zinc/19/55/32/399195532.db2.gz AITDCGIWPGEWSZ-UHFFFAOYSA-N 0 0 309.774 2.965 10 0 DFAERN CC(=O)Nc1ccc(C(=O)[C@@H](C)n2nnc3ccccc32)cc1 ZINC000016898114 182062426 /nfs/dbraw/zinc/06/24/26/182062426.db2.gz YMZWATAQRVBNBS-LLVKDONJSA-N 0 0 308.341 2.834 10 0 DFAERN O=C(CCNC(=O)Nc1ccccc1)N1CCc2ccccc2C1 ZINC000017321827 182083695 /nfs/dbraw/zinc/08/36/95/182083695.db2.gz FYHSXJZRTSAMHA-UHFFFAOYSA-N 0 0 323.396 2.783 10 0 DFAERN O=C(Nc1ccncc1Br)c1n[nH]c2ccccc21 ZINC000147778616 284382779 /nfs/dbraw/zinc/38/27/79/284382779.db2.gz IZQFIGYCWWNPKK-UHFFFAOYSA-N 0 0 317.146 2.973 10 0 DFAERN COc1cc(C(=O)N[C@H](C)c2ccco2)cc(OC)c1OC ZINC000018209155 182098935 /nfs/dbraw/zinc/09/89/35/182098935.db2.gz PAMZTVLDWUQHEP-SNVBAGLBSA-N 0 0 305.330 2.796 10 0 DFAERN Brc1cccc(Br)c1OC[C@H]1CO1 ZINC000019421653 182122743 /nfs/dbraw/zinc/12/27/43/182122743.db2.gz SGNMLJGAZINKBW-ZCFIWIBFSA-N 0 0 307.969 2.989 10 0 DFAERN CN(CC(=O)Nc1ccc(N)cc1Cl)Cc1ccccc1 ZINC000019775782 182146502 /nfs/dbraw/zinc/14/65/02/182146502.db2.gz PYVJKTJXANEQLA-UHFFFAOYSA-N 0 0 303.793 2.993 10 0 DFAERN Cc1cc(=O)[nH]c(Sc2ccc(Br)cc2N)n1 ZINC000019845657 182156692 /nfs/dbraw/zinc/15/66/92/182156692.db2.gz JMVDWUDSZWHQDU-UHFFFAOYSA-N 0 0 312.192 2.574 10 0 DFAERN COc1cccc(CC(=O)Nc2ccc(C(N)=S)cc2)c1 ZINC000019805289 182152243 /nfs/dbraw/zinc/15/22/43/182152243.db2.gz GRTYVWIRPKMTRX-UHFFFAOYSA-N 0 0 300.383 2.511 10 0 DFAERN Nc1ccc2c(c1)CCN2C(=O)c1ccc(Br)o1 ZINC000019874588 182159071 /nfs/dbraw/zinc/15/90/71/182159071.db2.gz PRFAMMRIVNESTH-UHFFFAOYSA-N 0 0 307.147 2.827 10 0 DFAERN Nc1ccc(Cl)cc1NC(=O)CCSc1ncccn1 ZINC000020008554 182176903 /nfs/dbraw/zinc/17/69/03/182176903.db2.gz WSLBHIVAAFACFD-UHFFFAOYSA-N 0 0 308.794 2.833 10 0 DFAERN CCc1ccc(S(=O)(=O)N2CCc3ccc(N)cc32)s1 ZINC000020182710 182195143 /nfs/dbraw/zinc/19/51/43/182195143.db2.gz LLFYYSIVNPEVHZ-UHFFFAOYSA-N 0 0 308.428 2.644 10 0 DFAERN COc1cccc(C(=O)Nc2ccc(Br)cn2)c1O ZINC000020304798 182204543 /nfs/dbraw/zinc/20/45/43/182204543.db2.gz XENQWGSXTLTHRM-UHFFFAOYSA-N 0 0 323.146 2.811 10 0 DFAERN Ic1ccccc1NC[C@H]1CCCO1 ZINC000020359033 182210998 /nfs/dbraw/zinc/21/09/98/182210998.db2.gz KOUMJTRKAJQLPN-SECBINFHSA-N 0 0 303.143 2.882 10 0 DFAERN Nc1ccc(F)c(NC(=O)c2cncc(Br)c2)c1 ZINC000020480819 182222156 /nfs/dbraw/zinc/22/21/56/182222156.db2.gz RCECEGNSPJOVSX-UHFFFAOYSA-N 0 0 310.126 2.818 10 0 DFAERN C[C@@H]1CCCC[C@@H]1OCC(=O)Nc1ccc(C(N)=S)cc1 ZINC000020555481 182231649 /nfs/dbraw/zinc/23/16/49/182231649.db2.gz IHVQYEYYMVMSAG-RISCZKNCSA-N 0 0 306.431 2.855 10 0 DFAERN C[C@@H]1CCCC[C@H]1OCC(=O)Nc1ccc(C(N)=S)cc1 ZINC000020555485 182231868 /nfs/dbraw/zinc/23/18/68/182231868.db2.gz IHVQYEYYMVMSAG-BXUZGUMPSA-N 0 0 306.431 2.855 10 0 DFAERN CNc1ccc(C(=O)N(C)Cc2ccc3ccccc3n2)cn1 ZINC000020513417 182225899 /nfs/dbraw/zinc/22/58/99/182225899.db2.gz XVBWCFBIGKSBBY-UHFFFAOYSA-N 0 0 306.369 2.944 10 0 DFAERN Nc1cc(Br)ccc1NC(=O)c1cccc(O)c1 ZINC000020520910 182226465 /nfs/dbraw/zinc/22/64/65/182226465.db2.gz VHLXAAURRKQCEI-UHFFFAOYSA-N 0 0 307.147 2.989 10 0 DFAERN Cc1cccc(C(=O)Nc2ccc(Br)cc2N)n1 ZINC000020520896 182226654 /nfs/dbraw/zinc/22/66/54/182226654.db2.gz QXYAZGKLJOULOI-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN Cc1ccn(C[C@@H](C)NC(=O)c2cc3c(s2)CCCC3)n1 ZINC000020606751 182237774 /nfs/dbraw/zinc/23/77/74/182237774.db2.gz RHHRFCMFBGEPOH-GFCCVEGCSA-N 0 0 303.431 2.950 10 0 DFAERN CCCN1C(=O)c2ccc(C(=O)Nc3cc(C)ccn3)cc2C1=O ZINC000021001390 182258786 /nfs/dbraw/zinc/25/87/86/182258786.db2.gz RMQFPZRBXBPKSD-UHFFFAOYSA-N 0 0 323.352 2.648 10 0 DFAERN O=C(c1cnc(Cl)c(Cl)c1)N1CCCC[C@H]1CCO ZINC000021014088 182260592 /nfs/dbraw/zinc/26/05/92/182260592.db2.gz MDXJUOHOPFDRGR-JTQLQIEISA-N 0 0 303.189 2.766 10 0 DFAERN C[C@H](N[C@H]1CCS(=O)(=O)C1)c1cc(Cl)ccc1Cl ZINC000021812805 182292410 /nfs/dbraw/zinc/29/24/10/182292410.db2.gz HTBRJGWTBGAOMU-WPRPVWTQSA-N 0 0 308.230 2.831 10 0 DFAERN COc1cc(N)ccc1NC(=O)COc1cc(C)cc(C)c1 ZINC000022051758 182306437 /nfs/dbraw/zinc/30/64/37/182306437.db2.gz AUUYSYYVMSNCPS-UHFFFAOYSA-N 0 0 300.358 2.912 10 0 DFAERN Cc1nnc(NC(=O)N(C)[C@@H](C)Cc2ncccc2C)s1 ZINC000023339511 182357378 /nfs/dbraw/zinc/35/73/78/182357378.db2.gz WVQIILKHTGVZMS-JTQLQIEISA-N 0 0 305.407 2.645 10 0 DFAERN Cc1c(Br)c(C(=O)N[C@@H](C)c2ccccc2)nn1C ZINC000032648441 182653487 /nfs/dbraw/zinc/65/34/87/182653487.db2.gz CNBXGKKAPCGOIJ-VIFPVBQESA-N 0 0 322.206 2.982 10 0 DFAERN COC(=O)[C@@H](Nc1cccc(Br)c1)c1cnn(C)c1 ZINC000037960940 182943149 /nfs/dbraw/zinc/94/31/49/182943149.db2.gz LHUWUOJCFLPPGQ-LBPRGKRZSA-N 0 0 324.178 2.509 10 0 DFAERN C[C@@](Nc1ccccc1Br)(C(N)=O)c1cccnc1 ZINC000037950960 182941885 /nfs/dbraw/zinc/94/18/85/182941885.db2.gz PJZIWDYMQWURMB-AWEZNQCLSA-N 0 0 320.190 2.657 10 0 DFAERN NC(=O)[C@@H](Nc1cccc(Br)c1)c1ccc(O)cc1 ZINC000037944487 182942005 /nfs/dbraw/zinc/94/20/05/182942005.db2.gz UZKHOBZPZGIGDR-ZDUSSCGKSA-N 0 0 321.174 2.793 10 0 DFAERN CC[C@@H](C)[NH2+][C@@H](C(=O)[O-])c1ccc(OC)c(Br)c1 ZINC000038066592 182984951 /nfs/dbraw/zinc/98/49/51/182984951.db2.gz VSDFDYHKJJQKHO-PRHODGIISA-N 0 0 316.195 2.972 10 0 DFAERN Cc1cccc(NC(=O)c2cn(C)c3c(F)cccc3c2=O)n1 ZINC000039963069 183025307 /nfs/dbraw/zinc/02/53/07/183025307.db2.gz WZPZODFWOPPZLG-UHFFFAOYSA-N 0 0 311.316 2.633 10 0 DFAERN CCCn1c(CCNC(=O)c2ccncc2)nc2ccccc21 ZINC000040184089 183044608 /nfs/dbraw/zinc/04/46/08/183044608.db2.gz MGAXVMFGZRJQRZ-UHFFFAOYSA-N 0 0 308.385 2.814 10 0 DFAERN COc1cccc(-c2nc3ccccc3n2CC(=O)NC2CC2)c1 ZINC000040306914 183053512 /nfs/dbraw/zinc/05/35/12/183053512.db2.gz DGHMIZRUFCCTJP-UHFFFAOYSA-N 0 0 321.380 2.991 10 0 DFAERN Cc1cc2nc(CO)n(CC(=O)N3CCCCCC3)c2cc1C ZINC000040308892 183053654 /nfs/dbraw/zinc/05/36/54/183053654.db2.gz RXXYOEDZBOOXIG-UHFFFAOYSA-N 0 0 315.417 2.548 10 0 DFAERN C[C@@H](N(C)S(=O)(=O)c1cc(N)ccc1Cl)C(C)(C)C ZINC000040317586 183053935 /nfs/dbraw/zinc/05/39/35/183053935.db2.gz WZVXERFBXABGOH-SECBINFHSA-N 0 0 304.843 2.977 10 0 DFAERN COCCn1c2ccc(C(F)(F)F)cc2nc1CCCO ZINC000040404485 183062490 /nfs/dbraw/zinc/06/24/90/183062490.db2.gz DAQNBMZVRDQDAC-UHFFFAOYSA-N 0 0 302.296 2.626 10 0 DFAERN CC(C)(C)Nc1ncnc(Nc2ccc3c(c2)OCO3)c1N ZINC000040680355 183117123 /nfs/dbraw/zinc/11/71/23/183117123.db2.gz HQYSNTBPJLCFNC-UHFFFAOYSA-N 0 0 301.350 2.742 10 0 DFAERN Nc1c(Nc2cccnc2)ncnc1N1CCc2ccccc21 ZINC000040687343 183117709 /nfs/dbraw/zinc/11/77/09/183117709.db2.gz DVABNMQZTBMRIQ-UHFFFAOYSA-N 0 0 304.357 2.892 10 0 DFAERN CCOC(=O)c1ccccc1Nc1ncnc(NC(C)C)c1N ZINC000040708358 183121364 /nfs/dbraw/zinc/12/13/64/183121364.db2.gz UHATWRITWVEQPR-UHFFFAOYSA-N 0 0 315.377 2.799 10 0 DFAERN COc1ccccc1Nc1ncnc(Nc2ccccn2)c1N ZINC000040778933 183132079 /nfs/dbraw/zinc/13/20/79/183132079.db2.gz LNNLUVQSPVLYIO-UHFFFAOYSA-N 0 0 308.345 2.950 10 0 DFAERN Cc1cc(C)n(-c2ncnc(Nc3nc(C)c(C)s3)c2N)n1 ZINC000040783166 183133549 /nfs/dbraw/zinc/13/35/49/183133549.db2.gz RAHSPWWGPZOHIJ-UHFFFAOYSA-N 0 0 315.406 2.678 10 0 DFAERN Cc1cc(C)n(-c2ncnc(Nc3cccnc3Cl)c2N)n1 ZINC000040802131 183134984 /nfs/dbraw/zinc/13/49/84/183134984.db2.gz MCADZHPIZWWSHB-UHFFFAOYSA-N 0 0 315.768 2.653 10 0 DFAERN Cc1cc(C)n(-c2ncnc(NCc3ccc(F)cc3)c2N)n1 ZINC000040800105 183135525 /nfs/dbraw/zinc/13/55/25/183135525.db2.gz VXLZEMTZAJGLTP-UHFFFAOYSA-N 0 0 312.352 2.613 10 0 DFAERN Cc1ccc2c(cccc2Nc2ncnc(-n3ccnc3)c2N)n1 ZINC000040802333 183135819 /nfs/dbraw/zinc/13/58/19/183135819.db2.gz ZGQPILTYHQURSM-UHFFFAOYSA-N 0 0 317.356 2.845 10 0 DFAERN O=C(c1ccc(Cl)cc1)[C@@]1(O)CC(=O)Nc2ccccc21 ZINC000226820150 284653901 /nfs/dbraw/zinc/65/39/01/284653901.db2.gz UJKRIXBJDJKBRV-MRXNPFEDSA-N 0 0 301.729 2.753 10 0 DFAERN Cn1cc(C(=O)Nc2ccncc2)c(=O)c2cc(Cl)ccc21 ZINC000041056682 183160111 /nfs/dbraw/zinc/16/01/11/183160111.db2.gz OBECAHSHIMZLJY-UHFFFAOYSA-N 0 0 313.744 2.839 10 0 DFAERN COc1cccc2c(=O)c(C(=O)Nc3cc(C)ccn3)cn(C)c12 ZINC000041056394 183160285 /nfs/dbraw/zinc/16/02/85/183160285.db2.gz UWMQMRKBTSWTLR-UHFFFAOYSA-N 0 0 323.352 2.503 10 0 DFAERN NC(=O)c1cc(Oc2ccccc2Br)ccc1N ZINC000041080889 183164013 /nfs/dbraw/zinc/16/40/13/183164013.db2.gz NCIBWOZUQDVBAV-UHFFFAOYSA-N 0 0 307.147 2.923 10 0 DFAERN CC[C@@H]1c2ccsc2CCN1C(=O)CN(C)c1cnccn1 ZINC000041791236 183220373 /nfs/dbraw/zinc/22/03/73/183220373.db2.gz NCLNBPFTBRXCDD-CYBMUJFWSA-N 0 0 316.430 2.510 10 0 DFAERN Nc1ccccc1C(=O)NCc1ccccc1Br ZINC000042419149 183268013 /nfs/dbraw/zinc/26/80/13/183268013.db2.gz XBAYSKIDLICMRJ-UHFFFAOYSA-N 0 0 305.175 2.961 10 0 DFAERN CCCn1cc(Br)cc1C(=O)N(CC)CCOC ZINC000042495400 183277081 /nfs/dbraw/zinc/27/70/81/183277081.db2.gz SFYRSEYBTPVJNA-UHFFFAOYSA-N 0 0 317.227 2.769 10 0 DFAERN CCC(CC)N(CCO)S(=O)(=O)c1ccc(Cl)s1 ZINC000042516080 183279244 /nfs/dbraw/zinc/27/92/44/183279244.db2.gz KZPRMWLCJOQOID-UHFFFAOYSA-N 0 0 311.856 2.573 10 0 DFAERN CCC(CC)N(CCO)S(=O)(=O)c1cc(C)sc1C ZINC000042516032 183279454 /nfs/dbraw/zinc/27/94/54/183279454.db2.gz SWOPDZHWKPFWBO-UHFFFAOYSA-N 0 0 305.465 2.537 10 0 DFAERN CCc1cc2c(ncnc2NC[C@@H]2CN(C3CC3)CCO2)s1 ZINC000106369834 194202427 /nfs/dbraw/zinc/20/24/27/194202427.db2.gz ZSXBBFHLRKBQKN-GFCCVEGCSA-N 0 0 318.446 2.529 10 0 DFAERN COc1ccc(Br)cc1N[C@H](C)C(=O)NC(C)C ZINC000049566786 183742712 /nfs/dbraw/zinc/74/27/12/183742712.db2.gz OGHRMQXVSXFSHJ-SECBINFHSA-N 0 0 315.211 2.783 10 0 DFAERN CC(C)CN(C(=O)c1cc(Br)cnc1N)C(C)C ZINC000050710464 183801704 /nfs/dbraw/zinc/80/17/04/183801704.db2.gz WAUBXIOAVRQGRT-UHFFFAOYSA-N 0 0 314.227 2.933 10 0 DFAERN CC[C@H](C(=O)OC)[C@](C)(O)c1ccccc1Br ZINC000052251342 183856077 /nfs/dbraw/zinc/85/60/77/183856077.db2.gz CYRNJQJHAGREOM-RNCFNFMXSA-N 0 0 301.180 2.856 10 0 DFAERN C[C@H](Nc1cccc(Cl)c1Cl)C(=O)N1CCOCC1 ZINC000057324544 184033182 /nfs/dbraw/zinc/03/31/82/184033182.db2.gz XUAWPEWIGBMJCN-VIFPVBQESA-N 0 0 303.189 2.653 10 0 DFAERN CC(C)NC(=O)[C@@H](C)Oc1ccc(C=O)cc1Br ZINC000057673741 184045991 /nfs/dbraw/zinc/04/59/91/184045991.db2.gz BMMCYAKSYZQDBC-SECBINFHSA-N 0 0 314.179 2.554 10 0 DFAERN CC(C)c1c(Br)c(C(=O)[O-])nn1-c1cc[nH+]cc1 ZINC000059326707 184136711 /nfs/dbraw/zinc/13/67/11/184136711.db2.gz MQCHOIRKYYIKNS-UHFFFAOYSA-N 0 0 310.151 2.851 10 0 DFAERN Nc1ccc2c(c1)N(C(=O)c1ccc(Br)cn1)CC2 ZINC000061860095 184189993 /nfs/dbraw/zinc/18/99/93/184189993.db2.gz XZRJGGRKDKHNAK-UHFFFAOYSA-N 0 0 318.174 2.629 10 0 DFAERN COc1ccc(Br)c(C(=O)Nc2ccc(N)nc2)c1 ZINC000061680580 184182513 /nfs/dbraw/zinc/18/25/13/184182513.db2.gz DOJDOSBQUMZYTN-UHFFFAOYSA-N 0 0 322.162 2.687 10 0 DFAERN CCOc1ccc(-n2nnc(CO)c2-c2ccc(F)cc2)cc1 ZINC000062235628 184224262 /nfs/dbraw/zinc/22/42/62/184224262.db2.gz LSJZQGBSJBAJPF-UHFFFAOYSA-N 0 0 313.332 2.964 10 0 DFAERN COC(=O)[C@H]1C[C@@H](Oc2ccccc2)CN1C(=O)OC(C)(C)C ZINC000064034375 184292042 /nfs/dbraw/zinc/29/20/42/184292042.db2.gz OTDKILWMUJUUSV-ZIAGYGMSSA-N 0 0 321.373 2.616 10 0 DFAERN O=C(c1ccc2c(c1)nnn2Cc1ccccc1)N1CCCC1 ZINC000065030572 184309025 /nfs/dbraw/zinc/30/90/25/184309025.db2.gz LNINZWLHAHIJHL-UHFFFAOYSA-N 0 0 306.369 2.716 10 0 DFAERN CCn1cc(S(=O)(=O)N2CCCCCC2)c2cccnc21 ZINC000065242153 184317779 /nfs/dbraw/zinc/31/77/79/184317779.db2.gz XPUNSSOXBIJMFX-UHFFFAOYSA-N 0 0 307.419 2.621 10 0 DFAERN CCN(CC)C(=O)c1cc2c(s1)CC[C@@H](C(=O)NC1CC1)C2 ZINC000065273235 184320565 /nfs/dbraw/zinc/32/05/65/184320565.db2.gz OYYNWJKAJMHGQD-LLVKDONJSA-N 0 0 320.458 2.614 10 0 DFAERN CC[C@H](C)NC(=O)c1c(C)sc2c1ncn(C1CC1)c2=O ZINC000065297463 184323880 /nfs/dbraw/zinc/32/38/80/184323880.db2.gz IHHDYEUEOAMYER-QMMMGPOBSA-N 0 0 305.403 2.630 10 0 DFAERN O=S(=O)(c1ccc(-c2ccccc2O)cc1)N1CCCC1 ZINC000065340185 184325718 /nfs/dbraw/zinc/32/57/18/184325718.db2.gz JIOYKYIIBKZFCO-UHFFFAOYSA-N 0 0 303.383 2.844 10 0 DFAERN O=S(=O)(c1cccc(-c2cc(O)cc(F)c2)c1)N1CCCC1 ZINC000065341244 184325728 /nfs/dbraw/zinc/32/57/28/184325728.db2.gz OIJCJOHKTFWYMD-UHFFFAOYSA-N 0 0 321.373 2.983 10 0 DFAERN CCC(=O)NCc1cccc(-n2nc(C)c(CC(C)=O)c2C)c1 ZINC000065526135 184359574 /nfs/dbraw/zinc/35/95/74/184359574.db2.gz RWYNNWNQIAYEGU-UHFFFAOYSA-N 0 0 313.401 2.647 10 0 DFAERN CC(C)(C)OC(=O)Nc1ccc([C@H]2CCN(C(N)=O)C2)cc1 ZINC000616611853 399489446 /nfs/dbraw/zinc/48/94/46/399489446.db2.gz UWISVKLPAWZISW-LBPRGKRZSA-N 0 0 305.378 2.902 10 0 DFAERN CS(=O)(=O)N1CCCCC[C@@H]1c1cccc2nnccc21 ZINC000616605992 399489505 /nfs/dbraw/zinc/48/95/05/399489505.db2.gz UKULTIIBEZSPAL-OAHLLOKOSA-N 0 0 305.403 2.507 10 0 DFAERN COC(=O)Cc1ccc(OC(F)F)c(OC(F)(F)F)c1 ZINC000616577198 399486609 /nfs/dbraw/zinc/48/66/09/399486609.db2.gz XKVSHMPMDIFVMB-UHFFFAOYSA-N 0 0 300.179 2.902 10 0 DFAERN CC(=O)Nc1ccccc1[C@H]1CCCCCN1S(C)(=O)=O ZINC000616605721 399489651 /nfs/dbraw/zinc/48/96/51/399489651.db2.gz PGQJUJANOBYMCN-OAHLLOKOSA-N 0 0 310.419 2.522 10 0 DFAERN OCCN1CC[C@H](c2cnnc3ccccc32)c2ccccc21 ZINC000616591044 399487955 /nfs/dbraw/zinc/48/79/55/399487955.db2.gz VXCJEVIMBGNCHI-AWEZNQCLSA-N 0 0 305.381 2.964 10 0 DFAERN CS(=O)(=O)N1CCCC[C@H](c2ccc3ncccc3c2)C1 ZINC000616602429 399488545 /nfs/dbraw/zinc/48/85/45/399488545.db2.gz NBYFAOUHYMEONG-HNNXBMFYSA-N 0 0 304.415 2.764 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCC[C@H](c2cocn2)C1 ZINC000616603810 399488695 /nfs/dbraw/zinc/48/86/95/399488695.db2.gz WTFYWPHQWWWXTH-ZDUSSCGKSA-N 0 0 306.387 2.633 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCC[C@H](c2cnco2)C1 ZINC000616601550 399488900 /nfs/dbraw/zinc/48/89/00/399488900.db2.gz IDQQKUVULPOLTE-ZDUSSCGKSA-N 0 0 306.387 2.633 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCC[C@@H](c2ccno2)CC1 ZINC000616627998 399491688 /nfs/dbraw/zinc/49/16/88/399491688.db2.gz MQGZERXNQJCPGE-CYBMUJFWSA-N 0 0 306.387 2.633 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCC[C@@H]1c1ccccn1 ZINC000616615676 399490225 /nfs/dbraw/zinc/49/02/25/399490225.db2.gz SEQYIKQRJUCSPI-MRXNPFEDSA-N 0 0 302.399 2.998 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@@H]1c1ncc[nH]1 ZINC000616624415 399490671 /nfs/dbraw/zinc/49/06/71/399490671.db2.gz GJSBZHLNRZBMNA-CQSZACIVSA-N 0 0 305.403 2.716 10 0 DFAERN CC(C)(C)OC(=O)NCC[N@@H+]1CC[C@@H](c2ccccc2N)C1 ZINC000616625356 399490737 /nfs/dbraw/zinc/49/07/37/399490737.db2.gz KVESZBWISJYGNF-CYBMUJFWSA-N 0 0 305.422 2.583 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@@H]1c1ncccn1 ZINC000616625403 399490770 /nfs/dbraw/zinc/49/07/70/399490770.db2.gz NZKIYXLADPLZMV-OAHLLOKOSA-N 0 0 317.414 2.783 10 0 DFAERN CS(=O)(=O)N1CCC[C@H](c2cncc3ccccc32)CC1 ZINC000616631302 399492449 /nfs/dbraw/zinc/49/24/49/399492449.db2.gz WVPHCAIKVUOQFC-ZDUSSCGKSA-N 0 0 304.415 2.764 10 0 DFAERN CS(=O)(=O)N1CCC[C@H](c2ccc3ccccc3n2)CC1 ZINC000616631383 399492979 /nfs/dbraw/zinc/49/29/79/399492979.db2.gz ZPSFKIYUDOPSIX-AWEZNQCLSA-N 0 0 304.415 2.764 10 0 DFAERN Nc1cccc([C@H]2CCCN2S(=O)(=O)c2ccccc2)c1 ZINC000616631688 399493008 /nfs/dbraw/zinc/49/30/08/399493008.db2.gz FDGSNTCMNJXFCL-MRXNPFEDSA-N 0 0 302.399 2.795 10 0 DFAERN CC(=O)N1CCN[C@H](c2ccccc2NC(=O)OC(C)(C)C)C1 ZINC000616635829 399493272 /nfs/dbraw/zinc/49/32/72/399493272.db2.gz UCEXBMLSVRGNAM-HNNXBMFYSA-N 0 0 319.405 2.526 10 0 DFAERN CC(=O)N1CCOC[C@@H]1c1ccc(NC(=O)OC(C)(C)C)cc1 ZINC000616637977 399493668 /nfs/dbraw/zinc/49/36/68/399493668.db2.gz AURLBUHKRBYKED-OAHLLOKOSA-N 0 0 320.389 2.953 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@H]1c1ccc2ccnnc2c1 ZINC000616638189 399493704 /nfs/dbraw/zinc/49/37/04/399493704.db2.gz FGBKLBMBQGCIQM-HNNXBMFYSA-N 0 0 315.373 2.938 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCOC[C@H]1c1cccc(F)c1 ZINC000616640615 399493759 /nfs/dbraw/zinc/49/37/59/399493759.db2.gz JOBRHFWJKUKNJV-HNNXBMFYSA-N 0 0 324.396 2.724 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@H]1c1ccccc1CCO ZINC000616640271 399493800 /nfs/dbraw/zinc/49/38/00/399493800.db2.gz XURDGWWYXRCMHI-HNNXBMFYSA-N 0 0 307.390 2.530 10 0 DFAERN CCOC(=O)N1CCOCC[C@H]1c1ccccc1NC(C)=O ZINC000616656219 399494914 /nfs/dbraw/zinc/49/49/14/399494914.db2.gz CRFFCFCDKJUNGC-HNNXBMFYSA-N 0 0 306.362 2.565 10 0 DFAERN CC(C)(C)OC(=O)N1CCCO[C@H](c2ccccc2CO)C1 ZINC000616653377 399494951 /nfs/dbraw/zinc/49/49/51/399494951.db2.gz UMFNBGSKOCQNOJ-HNNXBMFYSA-N 0 0 307.390 2.877 10 0 DFAERN CCOC(=O)N1CCOCC[C@H]1c1cc2ccccc2nn1 ZINC000616657914 399495287 /nfs/dbraw/zinc/49/52/87/399495287.db2.gz MHGPAYPIVPGQCY-HNNXBMFYSA-N 0 0 301.346 2.550 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@H](c2ccc(CCO)cc2)CC1 ZINC000616664956 399496187 /nfs/dbraw/zinc/49/61/87/399496187.db2.gz YMUAASBAIXTIHN-INIZCTEOSA-N 0 0 321.417 2.920 10 0 DFAERN CC(C)(C)OC(=O)N1C[C@H](c2nnc[nH]2)Cc2ccccc21 ZINC000616669765 399496281 /nfs/dbraw/zinc/49/62/81/399496281.db2.gz KICLJDTXNKQGFK-GFCCVEGCSA-N 0 0 300.362 2.886 10 0 DFAERN CS(=O)(=O)N1c2ccccc2CC[C@H]1c1ccc(CO)cc1 ZINC000616670876 399496662 /nfs/dbraw/zinc/49/66/62/399496662.db2.gz ZHNVEFRRLNGKNU-KRWDZBQOSA-N 0 0 317.410 2.632 10 0 DFAERN OCCN1CC[C@@H](c2ccc3nnccc3c2)c2ccccc21 ZINC000616674641 399496804 /nfs/dbraw/zinc/49/68/04/399496804.db2.gz LDADDVYNJGWXHQ-INIZCTEOSA-N 0 0 305.381 2.964 10 0 DFAERN CC(=O)Nc1ccccc1[C@@H]1Cc2ccccc2N(C(N)=O)C1 ZINC000616672686 399496883 /nfs/dbraw/zinc/49/68/83/399496883.db2.gz IUZVXUWEPLOZKT-CQSZACIVSA-N 0 0 309.369 2.870 10 0 DFAERN OCCN1CC[C@H](c2cc3ccccc3nn2)c2ccccc21 ZINC000616674438 399496902 /nfs/dbraw/zinc/49/69/02/399496902.db2.gz GMAIBHVLDWKXMX-HNNXBMFYSA-N 0 0 305.381 2.964 10 0 DFAERN CC(=O)Nc1cccc([C@@H]2Cc3ccccc3N(C(N)=O)C2)c1 ZINC000616673628 399496996 /nfs/dbraw/zinc/49/69/96/399496996.db2.gz PSDGBAPCXRXLNV-OAHLLOKOSA-N 0 0 309.369 2.870 10 0 DFAERN CNc1ccc([C@@H]2c3ccccc3CCN2S(C)(=O)=O)cc1 ZINC000616680169 399497636 /nfs/dbraw/zinc/49/76/36/399497636.db2.gz MJDGOCSKAIIBFF-QGZVFWFLSA-N 0 0 316.426 2.635 10 0 DFAERN COC(=O)N1CCc2ccccc2[C@H]1c1ccc(CCO)cc1 ZINC000616679046 399497747 /nfs/dbraw/zinc/49/77/47/399497747.db2.gz JHYJQKZRDWWMTP-GOSISDBHSA-N 0 0 311.381 2.935 10 0 DFAERN OCCN1C[C@H](c2cnnc3ccccc32)Nc2ccccc21 ZINC000616683875 399498250 /nfs/dbraw/zinc/49/82/50/399498250.db2.gz JGHPACGXWVOPOG-QGZVFWFLSA-N 0 0 306.369 2.595 10 0 DFAERN OCCN1C[C@@H](c2cnnc3ccccc32)Nc2ccccc21 ZINC000616680920 399498292 /nfs/dbraw/zinc/49/82/92/399498292.db2.gz JGHPACGXWVOPOG-KRWDZBQOSA-N 0 0 306.369 2.595 10 0 DFAERN OCCN1c2ccccc2NC[C@@H]1c1ccc2nnccc2c1 ZINC000616683052 399498465 /nfs/dbraw/zinc/49/84/65/399498465.db2.gz NTBXYZGATSCNFH-GOSISDBHSA-N 0 0 306.369 2.595 10 0 DFAERN CS(=O)(=O)N1C[C@@H](c2ccccc2F)Cc2ccccc21 ZINC000616689686 399499681 /nfs/dbraw/zinc/49/96/81/399499681.db2.gz KFLSKPHGWZLAIY-ZDUSSCGKSA-N 0 0 305.374 2.932 10 0 DFAERN COC(=O)N1c2ccccc2NC[C@@H]1c1ccc(CCO)cc1 ZINC000616692562 399500222 /nfs/dbraw/zinc/50/02/22/399500222.db2.gz XAUKAIFKQKXPGY-QGZVFWFLSA-N 0 0 312.369 2.961 10 0 DFAERN CS(=O)(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1 ZINC000616690994 399499593 /nfs/dbraw/zinc/49/95/93/399499593.db2.gz ASZYUXSWDSXNKJ-INIZCTEOSA-N 0 0 305.374 2.733 10 0 DFAERN COC(=O)[C@H]1CCCCN1C(=O)c1cc(Cl)nc(Cl)c1 ZINC000037981285 291824687 /nfs/dbraw/zinc/82/46/87/291824687.db2.gz VVQOQRJJZCECAX-SECBINFHSA-N 0 0 317.172 2.556 10 0 DFAERN O=S1(=O)N=CN(c2ccc(Cl)c(F)c2)c2ncccc21 ZINC000065255418 285074699 /nfs/dbraw/zinc/07/46/99/285074699.db2.gz QCELZLZTKHWVLQ-UHFFFAOYSA-N 0 0 311.725 2.743 10 0 DFAERN Cc1noc([C@@H]2C[C@@H]3OCC[C@H]3[N@H+](Cc3ccc(F)cc3)C2)n1 ZINC000503718399 257208512 /nfs/dbraw/zinc/20/85/12/257208512.db2.gz TWXYQCLCDMFJEB-BMFZPTHFSA-N 0 0 317.364 2.664 10 0 DFAERN Cc1cc(Br)cc2c1NC(=O)[C@]21O[C@H](C)[C@H](C)O1 ZINC000242722795 257259609 /nfs/dbraw/zinc/25/96/09/257259609.db2.gz XVBRTIVTCNXOGH-BWPRHRIFSA-N 0 0 312.163 2.686 10 0 DFAERN COc1ccc2c(ncnc2N2CCC[C@@H]2c2ncc[nH]2)c1F ZINC000328815540 533322089 /nfs/dbraw/zinc/32/20/89/533322089.db2.gz NQNHIRZMUXWQRI-LLVKDONJSA-N 0 0 313.336 2.842 10 0 DFAERN CCO[C@H]1CCCN(c2cc(Br)ccc2CO)C1 ZINC000042423430 134730727 /nfs/dbraw/zinc/73/07/27/134730727.db2.gz RRPOYSLDPRKXNJ-ZDUSSCGKSA-N 0 0 314.223 2.947 10 0 DFAERN CC(=O)c1ccc(N2CCC[C@@H](CO)C2)c(Br)c1 ZINC000061693737 134803148 /nfs/dbraw/zinc/80/31/48/134803148.db2.gz WGEJXNPJCAZCFQ-LLVKDONJSA-N 0 0 312.207 2.860 10 0 DFAERN CC(=O)c1cn(-c2cc(Cl)cc(Br)c2)nn1 ZINC000308340134 543064480 /nfs/dbraw/zinc/06/44/80/543064480.db2.gz YOIHYVBRHXCSHY-UHFFFAOYSA-N 0 0 300.543 2.886 10 0 DFAERN [NH3+]C1(c2noc(Cc3ccc(Br)s3)n2)CCC1 ZINC000261716447 146265147 /nfs/dbraw/zinc/26/51/47/146265147.db2.gz JFISUDLTACPUNG-UHFFFAOYSA-N 0 0 314.208 2.822 10 0 DFAERN C[C@@H]1CCC[C@@H](NC(=O)CN2CCCc3c(N)cccc32)[C@H]1C ZINC000261784371 146276310 /nfs/dbraw/zinc/27/63/10/146276310.db2.gz SKGZIYNEFXJLTG-JKIFEVAISA-N 0 0 315.461 2.962 10 0 DFAERN CCN(Cc1cccc(NCc2cnc(N)s2)c1)C(C)=O ZINC000261848523 146289020 /nfs/dbraw/zinc/28/90/20/146289020.db2.gz VOOHBWBDASEGTO-UHFFFAOYSA-N 0 0 304.419 2.706 10 0 DFAERN COc1ccc2c(c1)NC(=O)[C@]21CCN(C(=O)OC(C)(C)C)C1 ZINC000299890391 286411569 /nfs/dbraw/zinc/41/15/69/286411569.db2.gz YUJSJDQAAGJQOG-KRWDZBQOSA-N 0 0 318.373 2.526 10 0 DFAERN O=C1[C@@H]2SCCN2C(=O)N1c1cc(Cl)cc(Cl)c1 ZINC000000170744 425541759 /nfs/dbraw/zinc/54/17/59/425541759.db2.gz ICHFZOOTFOGOQL-JTQLQIEISA-N 0 0 303.170 2.835 10 0 DFAERN COc1ccc([C@H](O)c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000001625610 425583781 /nfs/dbraw/zinc/58/37/81/425583781.db2.gz CTISBFSGYTVNIP-INIZCTEOSA-N 0 0 304.342 2.803 10 0 DFAERN CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(C)c(F)c1 ZINC000002950758 425607098 /nfs/dbraw/zinc/60/70/98/425607098.db2.gz MBQWXEXZTTYITC-UHFFFAOYSA-N 0 0 314.316 2.914 10 0 DFAERN O=C(Nc1ccc2c(c1)CCC2)[C@@H]1CCCN(c2cnccn2)C1 ZINC000006747234 425630125 /nfs/dbraw/zinc/63/01/25/425630125.db2.gz AYYZZPAOGDCCHY-MRXNPFEDSA-N 0 0 322.412 2.820 10 0 DFAERN CCOC(=O)c1cnc(SC)nc1Nc1cccc(O)c1 ZINC000011849621 425713526 /nfs/dbraw/zinc/71/35/26/425713526.db2.gz VMJGPKQKSXLWFA-UHFFFAOYSA-N 0 0 305.359 2.824 10 0 DFAERN CCOc1c(C)c(C)c(Cc2cnc(N)nc2N)c(C)c1C ZINC000027104354 425815313 /nfs/dbraw/zinc/81/53/13/425815313.db2.gz OMMIPZRITGPWHK-UHFFFAOYSA-N 0 0 300.406 2.864 10 0 DFAERN O[C@](c1ccc(Br)cc1)(c1cncnc1)C1CC1 ZINC000028768933 425822319 /nfs/dbraw/zinc/82/23/19/425822319.db2.gz SGXIWKLQNYDIKD-CQSZACIVSA-N 0 0 305.175 2.885 10 0 DFAERN COc1c(OC)c(OC(C)=O)c2ccccc2c1OC(C)=O ZINC000029316706 425825007 /nfs/dbraw/zinc/82/50/07/425825007.db2.gz FWZOAZCZNHOBPR-UHFFFAOYSA-N 0 0 304.298 2.708 10 0 DFAERN CC(=O)Nc1ccc(-c2cn3cc(NC(C)=O)ccc3n2)cc1 ZINC000034213311 425842475 /nfs/dbraw/zinc/84/24/75/425842475.db2.gz GUUPWRGUYCOLPK-UHFFFAOYSA-N 0 0 308.341 2.918 10 0 DFAERN CC[C@@H](C)NC(=O)[C@@H]1CCN(c2ccc(Cl)cc2C)C1=O ZINC000037573780 425848700 /nfs/dbraw/zinc/84/87/00/425848700.db2.gz LFPNEPQJXZWSPN-YPMHNXCESA-N 0 0 308.809 2.916 10 0 DFAERN Cc1cnc(C(C)(C)NC(=O)C[C@H](C)N2CCCCC2=O)s1 ZINC000192229500 268025659 /nfs/dbraw/zinc/02/56/59/268025659.db2.gz AYGQJBYPCAFKPI-NSHDSACASA-N 0 0 323.462 2.594 10 0 DFAERN Cc1cnc(C(C)(C)NC(=O)C[C@@H](C)N2CCCCC2=O)s1 ZINC000192229494 268026105 /nfs/dbraw/zinc/02/61/05/268026105.db2.gz AYGQJBYPCAFKPI-LLVKDONJSA-N 0 0 323.462 2.594 10 0 DFAERN COC[C@@H]1CCCN(c2nnc([C@@H]3CC[C@H](C)O3)n2C(C)C)C1 ZINC000333025057 268369526 /nfs/dbraw/zinc/36/95/26/268369526.db2.gz ABCAFFSFKMTLBB-ZNMIVQPWSA-N 0 0 322.453 2.962 10 0 DFAERN O=C(N[C@@H]1C[C@@H]2OCCC[C@@H]12)c1nc(C2CC2)n2ccccc12 ZINC000333029775 268370105 /nfs/dbraw/zinc/37/01/05/268370105.db2.gz BVZONDBRQGWHQA-GUTXKFCHSA-N 0 0 311.385 2.509 10 0 DFAERN O=C(Nc1nc2c(s1)CCCCCC2)N1CC(O)(C2CC2)C1 ZINC000333057129 268371429 /nfs/dbraw/zinc/37/14/29/268371429.db2.gz HYVDTFNUYYETKA-UHFFFAOYSA-N 0 0 321.446 2.791 10 0 DFAERN CC(C)c1nn(C)cc1NC(=O)N1C[C@]2(CCCO2)[C@H]1C(C)C ZINC000333239829 268385121 /nfs/dbraw/zinc/38/51/21/268385121.db2.gz ZOMJRZZATCWVSH-NVXWUHKLSA-N 0 0 320.437 2.965 10 0 DFAERN O=C([C@H]1CCCO[C@H]1c1ccccc1)N1CCCc2n[nH]cc21 ZINC000333257340 268386538 /nfs/dbraw/zinc/38/65/38/268386538.db2.gz FOKKULMGFZVOIF-YOEHRIQHSA-N 0 0 311.385 2.857 10 0 DFAERN CC(C)n1c([C@@H]2CCCCO2)nnc1N1CCO[C@@H](C)[C@@H]1C ZINC000333257138 268386594 /nfs/dbraw/zinc/38/65/94/268386594.db2.gz TXQDWHNPWCQIOX-IHRRRGAJSA-N 0 0 308.426 2.714 10 0 DFAERN C[C@@H]1CC[C@@H](NC(=O)N2CCC[C@@H](c3nnc(C4CC4)[nH]3)C2)C1 ZINC000333313016 268391540 /nfs/dbraw/zinc/39/15/40/268391540.db2.gz JQGVHHZBQICTBS-MRVWCRGKSA-N 0 0 317.437 2.760 10 0 DFAERN CC(C)[C@H]1N(C(=O)NC[C@H]2CCO[C@H]2C(C)C)C[C@]12CCCO2 ZINC000333566504 268404620 /nfs/dbraw/zinc/40/46/20/268404620.db2.gz HWEATYDGCWXKGN-KYHPRHEASA-N 0 0 324.465 2.647 10 0 DFAERN CC(C)[C@@H]1N(C(=O)N[C@@H]2CC(C)(C)OC2(C)C)C[C@]12CCCO2 ZINC000333660574 268410020 /nfs/dbraw/zinc/41/00/20/268410020.db2.gz WITIAYAWICWKJK-QWQRMKEZSA-N 0 0 324.465 2.932 10 0 DFAERN Cc1cc(CNC(=O)N2C[C@]3(CCCO3)[C@@H]2C(C)C)cc(C)n1 ZINC000333792270 268417144 /nfs/dbraw/zinc/41/71/44/268417144.db2.gz WOKNPMINUBSWNP-FUHWJXTLSA-N 0 0 317.433 2.797 10 0 DFAERN CN(C)c1nc2ccc(NC(=O)CC[C@@H]3CCOC3)cc2o1 ZINC000158985889 425953117 /nfs/dbraw/zinc/95/31/17/425953117.db2.gz QLHLNYMUURBGON-LLVKDONJSA-N 0 0 303.362 2.649 10 0 DFAERN CCOC(=O)c1cc2[nH]c(=O)ccc2n1Cc1cccc(C)c1 ZINC000165015878 426119750 /nfs/dbraw/zinc/11/97/50/426119750.db2.gz HTOLZWJBWPLCII-UHFFFAOYSA-N 0 0 310.353 2.863 10 0 DFAERN CCOC(=O)c1cc(O)c2c(c1)c(OC)cc(OC)c2OC ZINC000090470636 426327455 /nfs/dbraw/zinc/32/74/55/426327455.db2.gz MNBYPZIFYCAMRJ-UHFFFAOYSA-N 0 0 306.314 2.748 10 0 DFAERN FC(F)Oc1ccc2c(I)n[nH]c2c1 ZINC000089195974 426282489 /nfs/dbraw/zinc/28/24/89/426282489.db2.gz UTZCYQWJTRLHRA-UHFFFAOYSA-N 0 0 310.041 2.769 10 0 DFAERN COCn1c(I)c(C=O)c2ccccc21 ZINC000089203568 426282751 /nfs/dbraw/zinc/28/27/51/426282751.db2.gz BVYSSBDGSIWJQH-UHFFFAOYSA-N 0 0 315.110 2.662 10 0 DFAERN CN(C[C@H]1CCCCN1C(=O)OC(C)(C)C)c1ncccn1 ZINC000095075003 426363162 /nfs/dbraw/zinc/36/31/62/426363162.db2.gz ANBLBPQROQWBNM-CYBMUJFWSA-N 0 0 306.410 2.702 10 0 DFAERN Cc1nccnc1N(C)C[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000095075298 426363270 /nfs/dbraw/zinc/36/32/70/426363270.db2.gz IUYZCIUTULHZAV-CYBMUJFWSA-N 0 0 306.410 2.621 10 0 DFAERN CN(C[C@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ncccn1 ZINC000095075149 426363287 /nfs/dbraw/zinc/36/32/87/426363287.db2.gz COUBTSLGRHMYEB-CYBMUJFWSA-N 0 0 306.410 2.560 10 0 DFAERN Cc1cc(C)nc(N(C)C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)n1 ZINC000095075403 426363755 /nfs/dbraw/zinc/36/37/55/426363755.db2.gz OJYDCBNAIVZYCR-AWEZNQCLSA-N 0 0 320.437 2.787 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]([S@](=O)Cc2ccccn2)C1 ZINC000095084984 426364068 /nfs/dbraw/zinc/36/40/68/426364068.db2.gz IWQDOWUIGOBKIN-FPTDNZKUSA-N 0 0 324.446 2.730 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](Oc2nc3cccnc3[nH]2)C1 ZINC000095084587 426364323 /nfs/dbraw/zinc/36/43/23/426364323.db2.gz SHNJMVQLSAFEKO-LLVKDONJSA-N 0 0 318.377 2.736 10 0 DFAERN CC(C)(C)OC(=O)N1CCCC[C@@H]1COc1ncccc1O ZINC000095086594 426364488 /nfs/dbraw/zinc/36/44/88/426364488.db2.gz CCAWZDUBELKOJT-GFCCVEGCSA-N 0 0 308.378 2.956 10 0 DFAERN CC(C)(C)OC(=O)N1CCCC[C@@H]1COCc1cnccn1 ZINC000095086690 426364731 /nfs/dbraw/zinc/36/47/31/426364731.db2.gz XXTOLAYKKHVNQO-CQSZACIVSA-N 0 0 307.394 2.783 10 0 DFAERN Cc1ccnc([S@@](=O)C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1 ZINC000095090361 426365347 /nfs/dbraw/zinc/36/53/47/426365347.db2.gz RCPGXDFPNWODPA-MCMMXHMISA-N 0 0 324.446 2.755 10 0 DFAERN Cc1ccccc1Cn1c2ccccc2nc1N1CC[C@H](O)C1 ZINC000095090300 426365789 /nfs/dbraw/zinc/36/57/89/426365789.db2.gz LWQJKDUDIMBABG-INIZCTEOSA-N 0 0 307.397 2.964 10 0 DFAERN C[C@@H](OC1CCCCCC1)C(=O)N[C@@H](C)C(=O)N1CCCCC1 ZINC000154238732 426431996 /nfs/dbraw/zinc/43/19/96/426431996.db2.gz BGQMZWCRXRINHN-LSDHHAIUSA-N 0 0 324.465 2.632 10 0 DFAERN COc1ccc2nc(NC(=O)c3ccc(N)c(N)c3)sc2c1 ZINC000098178885 426480132 /nfs/dbraw/zinc/48/01/32/426480132.db2.gz QQCNWUNQHLALMG-UHFFFAOYSA-N 0 0 314.370 2.722 10 0 DFAERN Cc1cc(C)c2cc(S(=O)(=O)c3ccccc3)c(N)nc2n1 ZINC000196142398 426542867 /nfs/dbraw/zinc/54/28/67/426542867.db2.gz MKPQEJAUZDTGSK-UHFFFAOYSA-N 0 0 313.382 2.662 10 0 DFAERN O=c1[nH]nc(-c2ccncc2)c2scc(Br)c21 ZINC000219834199 426574519 /nfs/dbraw/zinc/57/45/19/426574519.db2.gz QGMIEUKQIDAGLC-UHFFFAOYSA-N 0 0 308.160 2.809 10 0 DFAERN CSc1ccccc1-c1ccccc1C[S@@](=O)CC(N)=O ZINC000219711847 426574625 /nfs/dbraw/zinc/57/46/25/426574625.db2.gz CTMCWKCFVKXISX-OAQYLSRUSA-N 0 0 319.451 2.810 10 0 DFAERN C[C@H]1CN(C(=O)c2cc(N)c(Cl)cc2Cl)C[C@H](C)O1 ZINC000226300994 426618372 /nfs/dbraw/zinc/61/83/72/426618372.db2.gz RLECMLGFTSMHLM-YUMQZZPRSA-N 0 0 303.189 2.825 10 0 DFAERN Cc1nnc(C)n1NC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000226823138 426622213 /nfs/dbraw/zinc/62/22/13/426622213.db2.gz ZAUYFDMYURUBIB-UHFFFAOYSA-N 0 0 300.149 2.977 10 0 DFAERN C[C@@H]1CCc2nc(NC(=O)N[C@@H]3C[C@H]4OCCC[C@H]34)sc2C1 ZINC000333436472 271373705 /nfs/dbraw/zinc/37/37/05/271373705.db2.gz KTSRPSOMYSGEPN-FPQZTECRSA-N 0 0 321.446 2.957 10 0 DFAERN O=C([C@@H]1CCCc2sccc21)N1CCC[C@H](c2nnc[nH]2)C1 ZINC000333538653 271377377 /nfs/dbraw/zinc/37/73/77/271377377.db2.gz ZHPVMBCMZICTGL-WCQYABFASA-N 0 0 316.430 2.692 10 0 DFAERN CCn1cc([C@H]2OCC[C@@H]2NC(=O)N2CCC[C@@H](C)CC2)cn1 ZINC000333694069 271385446 /nfs/dbraw/zinc/38/54/46/271385446.db2.gz JMZPYSFCDHQTHD-VNQPRFMTSA-N 0 0 320.437 2.565 10 0 DFAERN COC[C@H]1CN(C(=O)c2cccc3[nH]ccc32)CCC1(F)F ZINC000257193171 427307289 /nfs/dbraw/zinc/30/72/89/427307289.db2.gz XNQPKFVQYFARAN-LLVKDONJSA-N 0 0 308.328 2.912 10 0 DFAERN CCc1ocnc1C(=O)N1CC2(CCOCC2)c2ccccc21 ZINC000330128478 276707380 /nfs/dbraw/zinc/70/73/80/276707380.db2.gz DMRYQCYLBDEUJK-UHFFFAOYSA-N 0 0 312.369 2.946 10 0 DFAERN O=Cc1cc(F)c(OC(F)F)c(I)c1 ZINC000575659387 430088395 /nfs/dbraw/zinc/08/83/95/430088395.db2.gz NNGWUCWCCGDJBT-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN OCc1cc(OC(F)F)c(I)cc1F ZINC000575660317 430088437 /nfs/dbraw/zinc/08/84/37/430088437.db2.gz RYQHMUTVMGDOBN-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN OCc1cc(I)c(F)c(OC(F)F)c1 ZINC000575658855 430088903 /nfs/dbraw/zinc/08/89/03/430088903.db2.gz JIBHDODWURRPDE-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN O=Cc1c(F)ccc(OC(F)F)c1I ZINC000575660242 430088946 /nfs/dbraw/zinc/08/89/46/430088946.db2.gz WIOQULYDVAWDLW-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN Cc1cc(I)c(OC(F)F)cc1CO ZINC000575663663 430089928 /nfs/dbraw/zinc/08/99/28/430089928.db2.gz GWTGTMVCFFKBDU-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN Cc1c(I)cc(OC(F)F)cc1CO ZINC000575663716 430090539 /nfs/dbraw/zinc/09/05/39/430090539.db2.gz JTMHAZIUVUEOCC-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN Cc1ccc(CO)c(OC(F)F)c1I ZINC000575663599 430090635 /nfs/dbraw/zinc/09/06/35/430090635.db2.gz CNLKZSGKOYBHBS-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN NS(=O)(=O)c1c(Br)cc(Cl)cc1C(F)F ZINC000575677925 430091106 /nfs/dbraw/zinc/09/11/06/430091106.db2.gz VPBMZJWLPLZJKZ-UHFFFAOYSA-N 0 0 320.542 2.688 10 0 DFAERN NC(=O)c1cc(Br)c(OC(F)(F)F)cc1F ZINC000575687453 430092211 /nfs/dbraw/zinc/09/22/11/430092211.db2.gz HZXRGVYWVKABCC-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN NC(=O)c1c(Cl)ccc(I)c1Cl ZINC000575693703 430092928 /nfs/dbraw/zinc/09/29/28/430092928.db2.gz BLZLWHYYEVJGJT-UHFFFAOYSA-N 0 0 315.925 2.697 10 0 DFAERN NC(=O)c1cc(OC(F)(F)F)cc(F)c1Br ZINC000575689456 430093123 /nfs/dbraw/zinc/09/31/23/430093123.db2.gz LTTOVXLFMIZNMB-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN CCc1cc(Br)c(Br)cc1C(N)=O ZINC000575694937 430093333 /nfs/dbraw/zinc/09/33/33/430093333.db2.gz OVEGPQYPKISUSV-UHFFFAOYSA-N 0 0 306.985 2.873 10 0 DFAERN CCOC(=O)Cc1cc(OC(F)F)c(N)cc1C(F)(F)F ZINC000575724148 430096659 /nfs/dbraw/zinc/09/66/59/430096659.db2.gz WILPNKFYSOSLRJ-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN COC(=O)Cc1cc(Cl)cc(C)c1I ZINC000575712786 430096664 /nfs/dbraw/zinc/09/66/64/430096664.db2.gz MQAIQOCTTZUXEX-UHFFFAOYSA-N 0 0 324.545 2.969 10 0 DFAERN CCOC(=O)Cc1cc(N)cc(C(F)(F)F)c1OC(F)F ZINC000575724192 430096907 /nfs/dbraw/zinc/09/69/07/430096907.db2.gz YOYDDUSCZQCSFB-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN CCOC(=O)Cc1cc(C(F)(F)F)cc(OC(F)F)c1N ZINC000575723547 430097084 /nfs/dbraw/zinc/09/70/84/430097084.db2.gz BZEDLMLXZTVHIE-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN COC(=O)Cc1cc(I)c(Cl)cc1C ZINC000575712286 430097298 /nfs/dbraw/zinc/09/72/98/430097298.db2.gz DTKNXXKDRXIJIZ-UHFFFAOYSA-N 0 0 324.545 2.969 10 0 DFAERN COC(=O)Cc1cc(C)c(Cl)cc1I ZINC000575712637 430097576 /nfs/dbraw/zinc/09/75/76/430097576.db2.gz HZAOLYNQFBFGKD-UHFFFAOYSA-N 0 0 324.545 2.969 10 0 DFAERN CCOC(=O)Cc1ccc(N)c(OC(F)F)c1C(F)(F)F ZINC000575723480 430097591 /nfs/dbraw/zinc/09/75/91/430097591.db2.gz BISBVFVNQHJIKL-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN Nc1cc(O)c(C(F)(F)F)c(I)c1 ZINC000575728395 430098897 /nfs/dbraw/zinc/09/88/97/430098897.db2.gz OHHCTNFIXDIWOK-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN COC(=O)c1c(Br)ccc(N)c1OC(F)(F)F ZINC000575381520 430079979 /nfs/dbraw/zinc/07/99/79/430079979.db2.gz YYKFPXOHOWFJFS-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN COC(=O)Cc1ccc(C(F)(F)F)c(Br)c1N ZINC000575379986 430080250 /nfs/dbraw/zinc/08/02/50/430080250.db2.gz OVNMDRIKUFLPPR-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN CCOC(=O)c1cc(Br)c(OC(F)(F)F)cn1 ZINC000575373759 430080346 /nfs/dbraw/zinc/08/03/46/430080346.db2.gz VWBVHIXHVHRAPF-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN CCOc1ccc(OCC)c(C#N)c1I ZINC000575647091 430086985 /nfs/dbraw/zinc/08/69/85/430086985.db2.gz CMPRFPSHYBONNF-UHFFFAOYSA-N 0 0 317.126 2.960 10 0 DFAERN COC(=O)Cc1cc(OC(F)(F)F)cc(C(F)(F)F)c1N ZINC000575637721 430087056 /nfs/dbraw/zinc/08/70/56/430087056.db2.gz JFQCKJYOFDFNQX-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN COC(=O)c1ccc(N)c(OC(F)(F)F)c1C(F)(F)F ZINC000575638058 430087615 /nfs/dbraw/zinc/08/76/15/430087615.db2.gz NMVXWTYDHKLARU-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN CS(=O)(=O)c1ccc(C2=COC(=O)[C@H]2c2ccccc2)cc1 ZINC000100048541 278118990 /nfs/dbraw/zinc/11/89/90/278118990.db2.gz XDUFMONSXYEEQD-INIZCTEOSA-N 0 0 314.362 2.772 10 0 DFAERN CCCC[C@@H]1C(=O)NCC12CCN(C(=O)OC(C)(C)C)CC2 ZINC000091353294 278727035 /nfs/dbraw/zinc/72/70/35/278727035.db2.gz GEXOXBXZZCLIAY-CYBMUJFWSA-N 0 0 310.438 2.940 10 0 DFAERN Cc1nn(C(=O)OC(C)(C)C)c2ncc(Br)nc12 ZINC000066055019 279186672 /nfs/dbraw/zinc/18/66/72/279186672.db2.gz WSEIUXNUPXXGHL-UHFFFAOYSA-N 0 0 313.155 2.680 10 0 DFAERN CC[C@@H](C)Sc1c(C(C)C)cnc2c1c(=O)n(C)c(=O)n2C ZINC000008611702 280114425 /nfs/dbraw/zinc/11/44/25/280114425.db2.gz MBQHSUGTIAPCIN-SNVBAGLBSA-N 0 0 321.446 2.646 10 0 DFAERN CC[C@@H]1CCCCN1c1nc2[nH]c(=S)n(CC)c(=O)c2s1 ZINC000103594602 280255880 /nfs/dbraw/zinc/25/58/80/280255880.db2.gz JIDSFKWFNRONRU-SECBINFHSA-N 0 0 324.475 2.931 10 0 DFAERN COc1ccc([C@H](C)[N@H+](C)CCC(=O)[O-])c(Br)c1 ZINC000263422956 295235146 /nfs/dbraw/zinc/23/51/46/295235146.db2.gz PMMZQAJXUZXMMN-VIFPVBQESA-N 0 0 316.195 2.925 10 0 DFAERN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@H](O)C2=O ZINC000033985709 300874563 /nfs/dbraw/zinc/87/45/63/300874563.db2.gz QQIVKFZWLZJXJT-HLUDHZFRSA-N 0 0 304.430 2.850 10 0 DFAERN COc1cccc2c1[C@@]1(CCN(C(=O)OC(C)(C)C)C1)C(=O)N2 ZINC000299889102 334258605 /nfs/dbraw/zinc/25/86/05/334258605.db2.gz DLAXMBQXICDDOZ-KRWDZBQOSA-N 0 0 318.373 2.526 10 0 DFAERN Cc1cc(OCCS[C@H](CO)CCO)cc(C)c1Cl ZINC000584614971 337372709 /nfs/dbraw/zinc/37/27/09/337372709.db2.gz BUSJJOWSZJTEFE-ZDUSSCGKSA-N 0 0 304.839 2.812 10 0 DFAERN CCCCNc1nc(Cc2ccccc2)nc(NCCCC)n1 ZINC000584615567 337372821 /nfs/dbraw/zinc/37/28/21/337372821.db2.gz WNDBQLVZGATDOX-UHFFFAOYSA-N 0 0 313.449 2.730 10 0 DFAERN O=C1c2ccccc2C(=O)N1Cc1ccnc(Br)c1 ZINC000584619233 337373354 /nfs/dbraw/zinc/37/33/54/337373354.db2.gz POSIYAOBNRSUBO-UHFFFAOYSA-N 0 0 317.142 2.640 10 0 DFAERN CC(C)n1c(=O)[nH]c(=O)c2cc(Br)c(F)cc21 ZINC000584623181 337375195 /nfs/dbraw/zinc/37/51/95/337375195.db2.gz IBAANYGDRGEHOV-UHFFFAOYSA-N 0 0 301.115 2.585 10 0 DFAERN CN1CCC[C@@](OC(=O)c2ccco2)(C(=O)c2ccccc2)C1 ZINC000584625461 337375451 /nfs/dbraw/zinc/37/54/51/337375451.db2.gz PKXVDFFXUQLNEG-SFHVURJKSA-N 0 0 313.353 2.784 10 0 DFAERN COC(=O)C/C=C/C[C@@H](COCc1ccccc1)CC(=O)OC ZINC000584631710 337377088 /nfs/dbraw/zinc/37/70/88/337377088.db2.gz MURDLVQNUZIAJS-FYCOFBDGSA-N 0 0 320.385 2.892 10 0 DFAERN CC(C)(O)CC(=O)c1ccccc1I ZINC000584632374 337377172 /nfs/dbraw/zinc/37/71/72/337377172.db2.gz ALQPJBLHWVBDOE-UHFFFAOYSA-N 0 0 304.127 2.635 10 0 DFAERN CCc1[nH]c(=O)c(C(=O)NC[C@H](C)CC)cc1Br ZINC000584632656 337377211 /nfs/dbraw/zinc/37/72/11/337377211.db2.gz IUQGQGQOUKDTTD-MRVPVSSYSA-N 0 0 315.211 2.888 10 0 DFAERN CCc1[nH]c(=O)c(C(=O)N[C@@H](C)C(C)C)cc1Br ZINC000584632893 337377330 /nfs/dbraw/zinc/37/73/30/337377330.db2.gz NUFYIXGSCGNNKW-QMMMGPOBSA-N 0 0 315.211 2.886 10 0 DFAERN COC(=O)[C@@H](C)[C@]1(O)CCCc2ccc(Br)cc21 ZINC000584653953 337377776 /nfs/dbraw/zinc/37/77/76/337377776.db2.gz XGJQNCJDILWODU-YMTOWFKASA-N 0 0 313.191 2.782 10 0 DFAERN CCCCC(=O)c1ccc2c(c1)OCCOCCOCCO2 ZINC000584662336 337378440 /nfs/dbraw/zinc/37/84/40/337378440.db2.gz YZGNAQWRZIWMNT-UHFFFAOYSA-N 0 0 308.374 2.864 10 0 DFAERN CCOC(=O)C(OCC)(C(=O)OCC)[C@@H](C)c1ccccc1 ZINC000584650642 337380767 /nfs/dbraw/zinc/38/07/67/337380767.db2.gz ZKIJEWYXAGBHOC-ZDUSSCGKSA-N 0 0 308.374 2.692 10 0 DFAERN COc1c2ccc(=O)oc2c(CC(=O)C(C)C)c(OC)c1OC ZINC000014611046 560222931 /nfs/dbraw/zinc/22/29/31/560222931.db2.gz VFRMKFSKSJLZPT-UHFFFAOYSA-N 0 0 320.341 2.586 10 0 biogenic,in-vitro DFAERN COc1ccc([C@@H](C)[NH2+]CCCC(=O)[O-])cc1Br ZINC000037417776 597245041 /nfs/dbraw/zinc/24/50/41/597245041.db2.gz PPCGLZIPQVKJRW-SECBINFHSA-N 0 0 316.195 2.973 10 0 DFAERN CC(C)(C)OC(=O)NC(C)(C)C[NH2+]C1CCC(C(=O)[O-])CC1 ZINC000381782416 598107919 /nfs/dbraw/zinc/10/79/19/598107919.db2.gz FQELBCNXQJCLQF-UHFFFAOYSA-N 0 0 314.426 2.523 10 0 DFAERN O=C([O-])C[N@H+](Cc1ccccc1)Cc1ccc(-n2ccnc2)cc1 ZINC000692414409 599710328 /nfs/dbraw/zinc/71/03/28/599710328.db2.gz IEEPDKALANKHMW-UHFFFAOYSA-N 0 0 321.380 2.959 10 0 DFAERN CCC[C@](C)([NH2+]CC(=O)Nc1ccc(F)c(Cl)c1)C(=O)[O-] ZINC000036808544 600154415 /nfs/dbraw/zinc/15/44/15/600154415.db2.gz RPXYONBXBWSTQV-AWEZNQCLSA-N 0 0 316.760 2.651 10 0 DFAERN CC(C)(C)OC(=O)N1CCN(c2c[nH]c3ncccc23)CC1 ZINC000079031689 185147439 /nfs/dbraw/zinc/14/74/39/185147439.db2.gz YUZQJSKCFVLQGD-UHFFFAOYSA-N 0 0 302.378 2.620 10 0 DFAERN Cc1nc(CCNc2nnc(Br)s2)cs1 ZINC000226141190 398350969 /nfs/dbraw/zinc/35/09/69/398350969.db2.gz UCBKSLIVZXDENO-UHFFFAOYSA-N 0 0 305.226 2.720 10 0 DFAERN Nc1nc(CC(=O)c2cscc2Br)cs1 ZINC000226421691 398351741 /nfs/dbraw/zinc/35/17/41/398351741.db2.gz NEDJNXVCGBGQNI-UHFFFAOYSA-N 0 0 303.206 2.975 10 0 DFAERN Ic1nsc(Cc2ccccc2)n1 ZINC000230110978 398355811 /nfs/dbraw/zinc/35/58/11/398355811.db2.gz NCXOOMNMBZKEQT-UHFFFAOYSA-N 0 0 302.140 2.734 10 0 DFAERN C[C@@H](O)[C@@H](C)Sc1ccc(N)cc1I ZINC000235332642 398360683 /nfs/dbraw/zinc/36/06/83/398360683.db2.gz XQILVWXDMMHXSC-RNFRBKRXSA-N 0 0 323.199 2.735 10 0 DFAERN Cc1nc(C)c(-c2nc(I)ns2)s1 ZINC000235952771 398361408 /nfs/dbraw/zinc/36/14/08/398361408.db2.gz PINWZOCQYUIFIL-UHFFFAOYSA-N 0 0 323.184 2.883 10 0 DFAERN C[C@@H](c1nc(I)no1)c1ccccc1 ZINC000235556340 398361797 /nfs/dbraw/zinc/36/17/97/398361797.db2.gz WWBWGNUDNFMQQO-SSDOTTSWSA-N 0 0 300.099 2.826 10 0 DFAERN C[C@@H](c1cnn(C)c1)N(C)C(=O)[C@H]1CCC(=O)c2ccccc21 ZINC000328815156 231356706 /nfs/dbraw/zinc/35/67/06/231356706.db2.gz OBUJHCFTPZRFHT-LRDDRELGSA-N 0 0 311.385 2.700 10 0 DFAERN COc1cc([C@H]([NH3+])CC(=O)[O-])ccc1OCCc1ccccc1 ZINC000008022744 398368789 /nfs/dbraw/zinc/36/87/89/398368789.db2.gz HNXVKMZKWGVLOO-OAHLLOKOSA-N 0 0 315.369 2.791 10 0 DFAERN Cc1nn(C)c(C)c1NC(=O)c1nc(C2CC2)n2ccccc12 ZINC000329193981 231466493 /nfs/dbraw/zinc/46/64/93/231466493.db2.gz UMXRVPSTAZPJTR-UHFFFAOYSA-N 0 0 309.373 2.814 10 0 DFAERN CCOC(=O)Cc1ccc(F)c(I)c1 ZINC000238259618 398377702 /nfs/dbraw/zinc/37/77/02/398377702.db2.gz WNJIYXIRFVUMEY-UHFFFAOYSA-N 0 0 308.090 2.536 10 0 DFAERN Fc1cc(OC(F)(F)F)ncc1I ZINC000238613436 398378249 /nfs/dbraw/zinc/37/82/49/398378249.db2.gz NQTWESDPRPWCFW-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN Cc1ccc(-c2ncn(S(=O)(=O)c3ccc(C)cc3)n2)cc1 ZINC000090378182 185293216 /nfs/dbraw/zinc/29/32/16/185293216.db2.gz AVVSKKAYAMZIHG-UHFFFAOYSA-N 0 0 313.382 2.799 10 0 DFAERN COc1ccc(/C=C\C(=O)N2NC(=O)C[C@@H]2c2ccccc2)cc1 ZINC000090547298 185302102 /nfs/dbraw/zinc/30/21/02/185302102.db2.gz HLPLGMOXUYKMJH-QJWNTBNXSA-N 0 0 322.364 2.713 10 0 DFAERN CNc1ccc(/C=C/c2ccc(OCC(CO)CO)cc2)cc1 ZINC000013673449 398388495 /nfs/dbraw/zinc/38/84/95/398388495.db2.gz YUFJTFWICASDKA-NSCUHMNNSA-N 0 0 313.397 2.878 10 0 DFAERN O=C(Cc1csc(-c2cnccn2)n1)N1CC[C@H]2CCC[C@@H]21 ZINC000330294727 231775553 /nfs/dbraw/zinc/77/55/53/231775553.db2.gz FIVOJTHNJRXBML-RISCZKNCSA-N 0 0 314.414 2.544 10 0 DFAERN c1ccc(COc2ccc(OCCN3CCOCC3)cc2)cc1 ZINC000020117939 398408824 /nfs/dbraw/zinc/40/88/24/398408824.db2.gz LYQCJYITOVQTRD-UHFFFAOYSA-N 0 0 313.397 2.977 10 0 DFAERN CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1O ZINC000585672741 398440330 /nfs/dbraw/zinc/44/03/30/398440330.db2.gz XGUIATSOANZEKU-UHFFFAOYSA-N 0 0 318.373 2.613 10 0 DFAERN [NH3+]C1CCN(c2nc(-c3ccccc3[O-])nc3ccccc32)CC1 ZINC000088364732 398434937 /nfs/dbraw/zinc/43/49/37/398434937.db2.gz DONMLFKYROHUGO-UHFFFAOYSA-N 0 0 320.396 2.930 10 0 DFAERN COc1ccccc1C(=O)Nc1ccc2[nH]c(=NN)sc2c1 ZINC000226310701 201775005 /nfs/dbraw/zinc/77/50/05/201775005.db2.gz ARXYKMPLQCOBTM-UHFFFAOYSA-N 0 0 314.370 2.843 10 0 DFAERN Cc1ccc2c(c1)CN(C(=O)[C@@H]1OCC[C@@H]1C(C)C)CCO2 ZINC000290536884 398476706 /nfs/dbraw/zinc/47/67/06/398476706.db2.gz OJWYZTGJKXIFIN-NVXWUHKLSA-N 0 0 303.402 2.777 10 0 DFAERN FC1(F)CCC[C@H](c2nc(I)no2)C1 ZINC000301035653 398493589 /nfs/dbraw/zinc/49/35/89/398493589.db2.gz WXYVNTWGKUIKSD-YFKPBYRVSA-N 0 0 314.073 2.967 10 0 DFAERN CC(C)[C@H](O)CNc1ccccc1I ZINC000300846601 398493989 /nfs/dbraw/zinc/49/39/89/398493989.db2.gz GHMRSXLYNBTOEV-LLVKDONJSA-N 0 0 305.159 2.720 10 0 DFAERN O=C(N[C@@H]1CCCOCC1)N1CCC[C@H](c2nccs2)C1 ZINC000181834132 199359048 /nfs/dbraw/zinc/35/90/48/199359048.db2.gz DTWRWJLZBXCKCF-QWHCGFSZSA-N 0 0 309.435 2.601 10 0 DFAERN CS[C@@H]1CC[C@@H]1Nc1ncccc1I ZINC000306542743 398508574 /nfs/dbraw/zinc/50/85/74/398508574.db2.gz RFMLYFQURYMWQP-DTWKUNHWSA-N 0 0 320.199 2.992 10 0 DFAERN COc1cc(OC)c(I)c(C(C)=O)c1 ZINC000306524090 398508704 /nfs/dbraw/zinc/50/87/04/398508704.db2.gz XCKFOORVEUPJFV-UHFFFAOYSA-N 0 0 306.099 2.511 10 0 DFAERN Ic1noc([C@@H]2CC3CCC2CC3)n1 ZINC000306636687 398508827 /nfs/dbraw/zinc/50/88/27/398508827.db2.gz BARSLDGRXFFCJD-KAVNDROISA-N 0 0 304.131 2.968 10 0 DFAERN Cc1ccc(-c2nnc(I)s2)nc1C ZINC000306652307 398509481 /nfs/dbraw/zinc/50/94/81/398509481.db2.gz GLZQAUCSIQHCFQ-UHFFFAOYSA-N 0 0 317.155 2.822 10 0 DFAERN CC(C)n1c(Br)c(Br)cc1C(N)=O ZINC000307293278 398510900 /nfs/dbraw/zinc/51/09/00/398510900.db2.gz MNOZJBAFUMZUHB-UHFFFAOYSA-N 0 0 309.989 2.693 10 0 DFAERN OC[C@H]1CC[C@@H](c2ccc(I)cc2)O1 ZINC000307448108 398511678 /nfs/dbraw/zinc/51/16/78/398511678.db2.gz YIFPQEPXLJCJPC-MNOVXSKESA-N 0 0 304.127 2.504 10 0 DFAERN OC[C@@H]1CC[C@H](c2ccc(I)cc2)O1 ZINC000307448112 398511680 /nfs/dbraw/zinc/51/16/80/398511680.db2.gz YIFPQEPXLJCJPC-WDEREUQCSA-N 0 0 304.127 2.504 10 0 DFAERN COC(=O)c1ccnc(OC(F)(F)F)c1Br ZINC000309496106 398513695 /nfs/dbraw/zinc/51/36/95/398513695.db2.gz DISMRJWQKYRKDN-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN COC(=O)c1cc(OC(F)(F)F)cnc1Br ZINC000309507314 398513795 /nfs/dbraw/zinc/51/37/95/398513795.db2.gz MGBGPOFWRRJMKM-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(c2)OCO3)no1 ZINC000035517125 398551171 /nfs/dbraw/zinc/55/11/71/398551171.db2.gz XYWFRRVCYHZYOT-ZDUSSCGKSA-N 0 0 309.325 2.708 10 0 DFAERN COc1ccc([C@@H]2c3ccccc3CCN2S(C)(=O)=O)cc1 ZINC000036113943 398552010 /nfs/dbraw/zinc/55/20/10/398552010.db2.gz AMIQMXXTEFEIPV-QGZVFWFLSA-N 0 0 317.410 2.602 10 0 DFAERN CCc1noc2ncc(C(=O)N3CCCc4c(N)cccc43)cc12 ZINC000126564395 185874852 /nfs/dbraw/zinc/87/48/52/185874852.db2.gz YUHGZLDXLPNDKX-UHFFFAOYSA-N 0 0 322.368 2.960 10 0 DFAERN CN1C(=N)N[C@@](C)(CCc2cccc(Br)c2)CC1=O ZINC000038266402 398556530 /nfs/dbraw/zinc/55/65/30/398556530.db2.gz ZVXRADNZMQKLRI-AWEZNQCLSA-N 0 0 324.222 2.527 10 0 DFAERN CN(C)C(=O)C[S@@](=O)Cc1ccc(-c2ccsc2)cc1 ZINC000038219733 398557114 /nfs/dbraw/zinc/55/71/14/398557114.db2.gz TXXHASCOQHYPQC-HXUWFJFHSA-N 0 0 307.440 2.752 10 0 DFAERN O=[N+]([O-])c1c(F)c(F)c(F)c(I)c1F ZINC000039244917 398559137 /nfs/dbraw/zinc/55/91/37/398559137.db2.gz UAVSXDFIOGBWKU-UHFFFAOYSA-N 0 0 320.967 2.756 10 0 DFAERN COCOCc1ccc(CCOc2ccc(C=O)cc2)nc1 ZINC000039174999 398558046 /nfs/dbraw/zinc/55/80/46/398558046.db2.gz OPFXKLZSPMAMGG-UHFFFAOYSA-N 0 0 301.342 2.636 10 0 DFAERN Cc1cccc(-c2c(CO)nnn2-c2ccc3c(c2)OCCO3)c1 ZINC000070457324 190897088 /nfs/dbraw/zinc/89/70/88/190897088.db2.gz FWQQEHQNERXJDO-UHFFFAOYSA-N 0 0 323.352 2.506 10 0 DFAERN C[C@@H](NO)c1c[nH]c2ccc(I)cc21 ZINC000071340820 190961202 /nfs/dbraw/zinc/96/12/02/190961202.db2.gz WWMOCUNNYBLVLW-ZCFIWIBFSA-N 0 0 302.115 2.812 10 0 DFAERN Cc1ccc(C(=O)CN2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 ZINC000070459768 398595106 /nfs/dbraw/zinc/59/51/06/398595106.db2.gz GZTHLZXBVFKZDB-HNNXBMFYSA-N 0 0 318.417 2.777 10 0 DFAERN CC(C)(C)OC(=O)N[C@H]1CCN(CC(=O)c2ccc(F)cc2)C1 ZINC000070459771 398595202 /nfs/dbraw/zinc/59/52/02/398595202.db2.gz VAXDRJXYUIEMLS-AWEZNQCLSA-N 0 0 322.380 2.607 10 0 DFAERN COc1ccc(-c2cc(C[C@@H](C)O)ccc2O)cc1C[C@H](C)O ZINC000072142322 398612811 /nfs/dbraw/zinc/61/28/11/398612811.db2.gz NUXDOJPLSMOYCM-OLZOCXBDSA-N 0 0 316.397 2.914 10 0 DFAERN CCCCNC(=O)[C@H](C)n1nc(-c2ccc(C)cc2)ccc1=O ZINC000044390983 398642909 /nfs/dbraw/zinc/64/29/09/398642909.db2.gz XIJCYWNSIPSLBC-AWEZNQCLSA-N 0 0 313.401 2.696 10 0 DFAERN O=C(CN1CCN(Cc2ccc(F)c(F)c2)CC1)c1ccco1 ZINC000044440908 398643274 /nfs/dbraw/zinc/64/32/74/398643274.db2.gz LHUIWIOXFKZUSY-UHFFFAOYSA-N 0 0 320.339 2.558 10 0 DFAERN CCCCOc1ccc(NC(=O)NCc2nc(C)no2)cc1 ZINC000044454470 398644397 /nfs/dbraw/zinc/64/43/97/398644397.db2.gz JWOXSYLLTLVLOT-UHFFFAOYSA-N 0 0 304.350 2.879 10 0 DFAERN Brc1ccnc2c(I)c[nH]c21 ZINC000044712997 398653107 /nfs/dbraw/zinc/65/31/07/398653107.db2.gz FLEOBAJJCXKANA-UHFFFAOYSA-N 0 0 322.931 2.930 10 0 DFAERN CCCCN1C(=O)Cc2cc(I)ccc21 ZINC000094207423 398656678 /nfs/dbraw/zinc/65/66/78/398656678.db2.gz NFTZXOOCJNJCSV-UHFFFAOYSA-N 0 0 315.154 2.980 10 0 DFAERN CC1CCN(c2nc3nccc(-c4ccccn4)c3c(=O)[nH]2)CC1 ZINC000072440976 191166941 /nfs/dbraw/zinc/16/69/41/191166941.db2.gz IENFKVKDWHGBMX-UHFFFAOYSA-N 0 0 321.384 2.616 10 0 DFAERN Cc1ccc(S(=O)(=O)C(=S)NCc2ccccc2)cc1 ZINC000000263499 180742059 /nfs/dbraw/zinc/74/20/59/180742059.db2.gz GZHBTERPOQKJBC-UHFFFAOYSA-N 0 0 305.424 2.843 10 0 DFAERN CCc1cc(C(=O)OC)c(C#N)cc1I ZINC000396164395 398679944 /nfs/dbraw/zinc/67/99/44/398679944.db2.gz TVAMVNHBSIBFNW-UHFFFAOYSA-N 0 0 315.110 2.512 10 0 DFAERN Clc1nc(-c2ccns2)ncc1I ZINC000404439121 398691963 /nfs/dbraw/zinc/69/19/63/398691963.db2.gz VCKQAZPLLKWBOJ-UHFFFAOYSA-N 0 0 323.546 2.858 10 0 DFAERN CCc1cc2c(ncn(CC(=O)OCCC(C)C)c2=O)s1 ZINC000001945030 180903336 /nfs/dbraw/zinc/90/33/36/180903336.db2.gz FRYALSPQRQGUIR-UHFFFAOYSA-N 0 0 308.403 2.610 10 0 DFAERN CCCOC(=O)[C@H](CC)n1cnc2sc(CC)cc2c1=O ZINC000001945042 180903428 /nfs/dbraw/zinc/90/34/28/180903428.db2.gz SVLPTNGJTFMFNE-LBPRGKRZSA-N 0 0 308.403 2.925 10 0 DFAERN CCCCOC(=O)[C@@H](C)n1cnc2sc3c(c2c1=O)CCC3 ZINC000001966717 180904083 /nfs/dbraw/zinc/90/40/83/180904083.db2.gz OMMBZAPQLLURCP-SNVBAGLBSA-N 0 0 320.414 2.851 10 0 DFAERN O=C(c1ccco1)N1CCC2(CC1)CC(=O)c1ccccc1O2 ZINC000004505632 181117200 /nfs/dbraw/zinc/11/72/00/181117200.db2.gz XMLNJMQNDGILAU-UHFFFAOYSA-N 0 0 311.337 2.920 10 0 DFAERN COC(=O)CCc1c(C)nc(-c2ccc(Cl)cc2)[nH]c1=O ZINC000073695984 191343021 /nfs/dbraw/zinc/34/30/21/191343021.db2.gz SDIGGQVYONHJPJ-UHFFFAOYSA-N 0 0 306.749 2.504 10 0 DFAERN OCO[C@@H](C#CI)c1ccc(Cl)cc1 ZINC000113892446 398741404 /nfs/dbraw/zinc/74/14/04/398741404.db2.gz MSJZEKPMIINGBQ-JTQLQIEISA-N 0 0 322.529 2.743 10 0 DFAERN O=C(N/N=C/c1c(O)cccc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000114388869 398744599 /nfs/dbraw/zinc/74/45/99/398744599.db2.gz YWGAOZJBKGHLIA-LZYBPNLTSA-N 0 0 319.704 2.718 10 0 DFAERN C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CN2CCCCC2)C1=O ZINC000005105323 181203777 /nfs/dbraw/zinc/20/37/77/181203777.db2.gz ZQFSPZKFEMKLTG-INIZCTEOSA-N 0 0 321.808 2.550 10 0 DFAERN O=C1CSc2ccc(S(=O)(=O)Nc3ccccc3)cc2N1 ZINC000005126862 181207147 /nfs/dbraw/zinc/20/71/47/181207147.db2.gz XDPGHPPBOIQZMM-UHFFFAOYSA-N 0 0 320.395 2.532 10 0 DFAERN O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(=O)[nH]c1 ZINC000005193063 181215821 /nfs/dbraw/zinc/21/58/21/181215821.db2.gz MKPXFJBOVHPFKE-UHFFFAOYSA-N 0 0 305.746 2.890 10 0 DFAERN CC(C)(C)c1cc(N)n(-c2ccc(CN3CCOCC3)cc2)n1 ZINC000116096679 398758133 /nfs/dbraw/zinc/75/81/33/398758133.db2.gz RGIFNJXMULLSGC-UHFFFAOYSA-N 0 0 314.433 2.584 10 0 DFAERN O=C(Nc1ccnc2cc(Br)cnc21)NC1CC1 ZINC000117572517 398765832 /nfs/dbraw/zinc/76/58/32/398765832.db2.gz SPCCHFJIKASHQN-UHFFFAOYSA-N 0 0 307.151 2.676 10 0 DFAERN COC(=O)N[C@H]1CN(c2c(Cl)cccc2C=O)CC[C@@H]1C ZINC000118873359 398773108 /nfs/dbraw/zinc/77/31/08/398773108.db2.gz KDCUMFPVKRDKEZ-GWCFXTLKSA-N 0 0 310.781 2.723 10 0 DFAERN CCn1c(S[C@@H](C)C(=O)OC)nnc1-c1ccc(OC)cc1 ZINC000005853026 181289787 /nfs/dbraw/zinc/28/97/87/181289787.db2.gz JXLDIZBMIVWLIM-JTQLQIEISA-N 0 0 321.402 2.627 10 0 DFAERN CCCN1C(=O)c2ccc(C(=O)Nc3ccccc3O)cc2C1=O ZINC000005863363 181291018 /nfs/dbraw/zinc/29/10/18/181291018.db2.gz ADSCBFXCFFSIJH-UHFFFAOYSA-N 0 0 324.336 2.651 10 0 DFAERN Brc1cc(Br)n(C[C@H]2CCCCO2)n1 ZINC000129247533 398835240 /nfs/dbraw/zinc/83/52/40/398835240.db2.gz XOXIHULNDUMWMB-SSDOTTSWSA-N 0 0 324.016 2.977 10 0 DFAERN C[C@@H]1CCN(c2ncncc2I)C[C@@H]1C ZINC000130850183 398848227 /nfs/dbraw/zinc/84/82/27/398848227.db2.gz PUWGMBRULMWRHZ-BDAKNGLRSA-N 0 0 317.174 2.564 10 0 DFAERN CON[C@@H]1COc2c1cc(Br)cc2Br ZINC000131484662 398851478 /nfs/dbraw/zinc/85/14/78/398851478.db2.gz KUISUFGERBCGEW-MRVPVSSYSA-N 0 0 322.984 2.796 10 0 DFAERN COc1c(Br)cc(CNO)cc1Br ZINC000132088473 398854824 /nfs/dbraw/zinc/85/48/24/398854824.db2.gz AMINIPNRRBNVHT-UHFFFAOYSA-N 0 0 310.973 2.699 10 0 DFAERN Cc1cccc(C(C)C)c1N1C(=N)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000136769543 398874760 /nfs/dbraw/zinc/87/47/60/398874760.db2.gz AMZJLZWRWIQTGX-CHWSQXEVSA-N 0 0 324.471 2.772 10 0 DFAERN O=C(Nc1cnc(Cl)c(Br)c1)C(F)(F)F ZINC000138831938 398880145 /nfs/dbraw/zinc/88/01/45/398880145.db2.gz QYJHCWJPTHLPBE-UHFFFAOYSA-N 0 0 303.465 2.998 10 0 DFAERN C[C@@H](c1cnn(C)c1)N(C)C(=O)NCc1nc(C2CC2)cs1 ZINC000180830639 199215215 /nfs/dbraw/zinc/21/52/15/199215215.db2.gz GVCVFBPZAMANKL-JTQLQIEISA-N 0 0 319.434 2.657 10 0 DFAERN C[C@@]1(c2cc(Br)ccc2F)COCC(=S)N1 ZINC000144353907 398905540 /nfs/dbraw/zinc/90/55/40/398905540.db2.gz BBEGEURGYFVXPR-NSHDSACASA-N 0 0 304.184 2.751 10 0 DFAERN CCOc1cc(CO)cc(OCC)c1I ZINC000143896711 398903934 /nfs/dbraw/zinc/90/39/34/398903934.db2.gz RKQCQYKNLPBAAE-UHFFFAOYSA-N 0 0 322.142 2.581 10 0 DFAERN OC[C@@H](O)Cc1c(OCc2ccccc2)ccc2ncccc21 ZINC000144048037 398904411 /nfs/dbraw/zinc/90/44/11/398904411.db2.gz IFZVQEACOSZRGX-HNNXBMFYSA-N 0 0 309.365 2.710 10 0 DFAERN Cc1nc2ccccc2c(=O)n1CCOc1ccc(C=O)cc1 ZINC000144223201 398904652 /nfs/dbraw/zinc/90/46/52/398904652.db2.gz DITRDKRBZWFALD-UHFFFAOYSA-N 0 0 308.337 2.596 10 0 DFAERN Cc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)n(C(C)C)n1 ZINC000146230547 398909568 /nfs/dbraw/zinc/90/95/68/398909568.db2.gz JLXILNCXHAZVBZ-UHFFFAOYSA-N 0 0 322.453 2.825 10 0 DFAERN COc1nccnc1N1CC(c2nc3cc(Cl)ccc3[nH]2)C1 ZINC000148126584 398914587 /nfs/dbraw/zinc/91/45/87/398914587.db2.gz SMUFWIWXTJVLCC-UHFFFAOYSA-N 0 0 315.764 2.619 10 0 DFAERN COc1cc(OC)cc([C@@H](O)c2ccc3c(c2)OCCCO3)c1 ZINC000149430637 398917669 /nfs/dbraw/zinc/91/76/69/398917669.db2.gz QRQWFZCQLSUCHU-SFHVURJKSA-N 0 0 316.353 2.947 10 0 DFAERN O=C(OCc1ccccc1)N1C[C@H]2CON[C@]2(c2ccccc2)C1 ZINC000150075936 398919463 /nfs/dbraw/zinc/91/94/63/398919463.db2.gz OKGIKSGEKIAVMM-HKUYNNGSSA-N 0 0 324.380 2.685 10 0 DFAERN CCN([C@H](C)c1cncc(Br)c1)S(=O)(=O)CC ZINC000150136422 398920038 /nfs/dbraw/zinc/92/00/38/398920038.db2.gz KZDGWFIZTGSKBB-SECBINFHSA-N 0 0 321.240 2.577 10 0 DFAERN CCCNC(=O)Nc1sc(C(C)=O)c(C)c1C(=O)OCC ZINC000005951899 181299917 /nfs/dbraw/zinc/29/99/17/181299917.db2.gz DPXQLDGONKKRGS-UHFFFAOYSA-N 0 0 312.391 2.967 10 0 DFAERN C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)C[C@H]1C[C@@H](O)CC[C@@]13C ZINC000006067905 181310605 /nfs/dbraw/zinc/31/06/05/181310605.db2.gz UFGLFVVFQFFPSV-LKBCLYITSA-N 0 0 308.462 2.722 10 0 in-vitro DFAERN Brc1nnc(-c2ccc(Br)cn2)o1 ZINC000157854920 398955728 /nfs/dbraw/zinc/95/57/28/398955728.db2.gz CIGTXRCSNVPFRU-UHFFFAOYSA-N 0 0 304.929 2.657 10 0 DFAERN CCCOc1ccccc1Cn1c2ccccc2c(=O)oc1=O ZINC000006138891 181315717 /nfs/dbraw/zinc/31/57/17/181315717.db2.gz SVLZKGLOHQUZKU-UHFFFAOYSA-N 0 0 311.337 2.792 10 0 DFAERN CCOCn1c(=O)[nH]c(=O)c(C2CC2)c1Sc1ccccc1 ZINC000006403946 181338572 /nfs/dbraw/zinc/33/85/72/181338572.db2.gz VHZHYYARALVRLG-UHFFFAOYSA-N 0 0 318.398 2.559 10 0 DFAERN C[C@H]1Cn2c(=O)[nH]c3cc(Cl)cc(c32)CN1CCC1CC1 ZINC000006495316 181345588 /nfs/dbraw/zinc/34/55/88/181345588.db2.gz QYGWFIGDQHROEV-JTQLQIEISA-N 0 0 305.809 2.987 10 0 DFAERN Cc1cccc(NC(=O)CN2C(=O)CC3(CCCC3)CC2=O)c1 ZINC000006523058 181348690 /nfs/dbraw/zinc/34/86/90/181348690.db2.gz VREVJFYGKRVGTL-UHFFFAOYSA-N 0 0 314.385 2.643 10 0 DFAERN CCCCNS(=O)(=O)c1ccc(NC(=O)CCCC)cc1 ZINC000006594735 181359549 /nfs/dbraw/zinc/35/95/49/181359549.db2.gz MBMGNXHJFONNRX-UHFFFAOYSA-N 0 0 312.435 2.894 10 0 DFAERN CCc1ccc(NC(=O)C[C@H]([NH2+]C2CCCC2)C(=O)[O-])cc1 ZINC000006604331 181360261 /nfs/dbraw/zinc/36/02/61/181360261.db2.gz URGYZBCMDZXOOD-HNNXBMFYSA-N 0 0 304.390 2.563 10 0 DFAERN COc1ccccc1C1(O)CCN(C(=O)OC(C)(C)C)CC1 ZINC000079033302 399011082 /nfs/dbraw/zinc/01/10/82/399011082.db2.gz BVCNYTQHKRSBMX-UHFFFAOYSA-N 0 0 307.390 2.914 10 0 DFAERN CC(C)NC(=O)CCN1C(=O)[C@H](C)S[C@H]1c1ccccc1F ZINC000006832870 181397366 /nfs/dbraw/zinc/39/73/66/181397366.db2.gz JLMWPCNONCXINA-ZBEGNZNMSA-N 0 0 324.421 2.703 10 0 DFAERN C[C@H](C(=O)Nc1ccc(F)cc1F)N1Cc2ccccc2C1=O ZINC000006875945 181399395 /nfs/dbraw/zinc/39/93/95/181399395.db2.gz CRVWOEKWJVBYNE-SNVBAGLBSA-N 0 0 316.307 2.948 10 0 DFAERN Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N(C)CC1CC(O)C1 ZINC000091462001 193059363 /nfs/dbraw/zinc/05/93/63/193059363.db2.gz AISOYDDYHZFFIB-DCBWTQNWSA-N 0 0 311.809 2.645 10 0 DFAERN CN(CC1CC(O)C1)C(=O)CSc1nc2ccccc2s1 ZINC000091490339 193064381 /nfs/dbraw/zinc/06/43/81/193064381.db2.gz MDNOIBAOXLRIGE-UHFFFAOYSA-N 0 0 322.455 2.618 10 0 DFAERN CCOC(=O)c1ccn2ncnc(Nc3cccc(OC)c3)c12 ZINC000091692485 193092824 /nfs/dbraw/zinc/09/28/24/193092824.db2.gz QDTQLCZNYDDJQG-UHFFFAOYSA-N 0 0 312.329 2.658 10 0 DFAERN COc1ccc(C(=O)NC[C@](C)(O)Cc2ccsc2)cc1F ZINC000618257349 399054446 /nfs/dbraw/zinc/05/44/46/399054446.db2.gz UMZXNUQBXJFDJW-MRXNPFEDSA-N 0 0 323.389 2.619 10 0 DFAERN CSc1ncccc1C(=O)NC[C@](C)(O)Cc1ccsc1 ZINC000618257330 399054227 /nfs/dbraw/zinc/05/42/27/399054227.db2.gz VVGPOXXOYYYVTH-OAHLLOKOSA-N 0 0 322.455 2.589 10 0 DFAERN COc1cccc2cc(C(=O)NC[C@@]3(O)C=CCCC3)oc21 ZINC000606440400 399070191 /nfs/dbraw/zinc/07/01/91/399070191.db2.gz LCHJJOYVIIAHNE-QGZVFWFLSA-N 0 0 301.342 2.642 10 0 DFAERN CSc1ccccc1C(=O)Nc1cc2c(cc1N)OCO2 ZINC000092210105 193173978 /nfs/dbraw/zinc/17/39/78/193173978.db2.gz DTRRPMTZDSPRDM-UHFFFAOYSA-N 0 0 302.355 2.972 10 0 DFAERN CC[C@H]1COCCN1C(=O)NC1CCC2(CCOCC2)CC1 ZINC000333371995 284057602 /nfs/dbraw/zinc/05/76/02/284057602.db2.gz ZHCGREAZNDPJHU-HNNXBMFYSA-N 0 0 310.438 2.546 10 0 DFAERN O=C1C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1 ZINC000255982922 202915398 /nfs/dbraw/zinc/91/53/98/202915398.db2.gz KFVBXAITGBSXBR-MSOLQXFVSA-N 0 0 311.381 2.677 10 0 DFAERN Cc1cc(C)nc(OC[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1 ZINC000095089858 193421787 /nfs/dbraw/zinc/42/17/87/193421787.db2.gz LKIOAXZWQBXZGV-ZDUSSCGKSA-N 0 0 307.394 2.729 10 0 DFAERN CCCNC(=O)c1csc(NC(=O)c2ccc(OC)cc2)n1 ZINC000008874630 181589289 /nfs/dbraw/zinc/58/92/89/181589289.db2.gz VRIWKBWCVRRZLA-UHFFFAOYSA-N 0 0 319.386 2.544 10 0 DFAERN CCOC(=O)c1ccsc1NC(=O)c1ccc2c(c1)OCO2 ZINC000009176108 181605500 /nfs/dbraw/zinc/60/55/00/181605500.db2.gz FWSDBJRJDFAHKX-UHFFFAOYSA-N 0 0 319.338 2.906 10 0 DFAERN Cc1ccc(NC(=O)CCS(=O)(=O)Cc2ccccc2)cc1 ZINC000010620712 181675248 /nfs/dbraw/zinc/67/52/48/181675248.db2.gz QETSSAAOFDESLZ-UHFFFAOYSA-N 0 0 317.410 2.939 10 0 DFAERN Cc1cc(NC(=O)[C@@H](NC(=O)c2cccc(F)c2)C(C)C)no1 ZINC000012028231 181724322 /nfs/dbraw/zinc/72/43/22/181724322.db2.gz BXKVOIDTKINYGE-AWEZNQCLSA-N 0 0 319.336 2.515 10 0 DFAERN CCc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1C ZINC000014162002 181931149 /nfs/dbraw/zinc/93/11/49/181931149.db2.gz NFTICFFWSSLAOF-UHFFFAOYSA-N 0 0 304.353 2.904 10 0 DFAERN COc1ccc2c(c1)C[C@H](NC(=O)Nc1cccc(F)c1)CO2 ZINC000015820717 182019134 /nfs/dbraw/zinc/01/91/34/182019134.db2.gz MXIVOAVYHMNPRM-AWEZNQCLSA-N 0 0 316.332 2.960 10 0 DFAERN COc1cccc(CN2CCc3nc(N4CCCC4)ncc3C2)c1 ZINC000015779318 182016532 /nfs/dbraw/zinc/01/65/32/182016532.db2.gz UMFJWTSVPYVJBF-UHFFFAOYSA-N 0 0 324.428 2.644 10 0 DFAERN COC(=O)[C@@H](CC(C)C)NC(=O)NCCCc1ccccc1 ZINC000015999183 182028819 /nfs/dbraw/zinc/02/88/19/182028819.db2.gz AICFQJIWEBYISN-OAHLLOKOSA-N 0 0 306.406 2.506 10 0 DFAERN Cc1ccc(NC(=O)C2CCN(C(=O)C3CC3)CC2)c(C)c1 ZINC000016031600 182030662 /nfs/dbraw/zinc/03/06/62/182030662.db2.gz RFKKHKJSSUWDPF-UHFFFAOYSA-N 0 0 300.402 2.891 10 0 DFAERN CCn1nnc2cc(C(=O)NCCc3ccc(F)cc3)ccc21 ZINC000015960287 182026438 /nfs/dbraw/zinc/02/64/38/182026438.db2.gz GIHVHISFZCCGNR-UHFFFAOYSA-N 0 0 312.348 2.563 10 0 DFAERN Cc1cc(NCc2ccco2)c(C=O)c(=O)n1Cc1cccnc1 ZINC000016808106 182061334 /nfs/dbraw/zinc/06/13/34/182061334.db2.gz PVAGPDFQPXPMNW-UHFFFAOYSA-N 0 0 323.352 2.618 10 0 DFAERN CC(=O)NCc1c(-c2ccc(Cl)cc2)nc2n1CCS2 ZINC000016890437 182062306 /nfs/dbraw/zinc/06/23/06/182062306.db2.gz AWAXTWMNCLVZKO-UHFFFAOYSA-N 0 0 307.806 2.945 10 0 DFAERN Cc1cccc(N[C@@H]2CC(=O)N(c3cccc(O)c3)C2=O)c1C ZINC000016901460 182063144 /nfs/dbraw/zinc/06/31/44/182063144.db2.gz WZKUTNFDAYSWLJ-MRXNPFEDSA-N 0 0 310.353 2.753 10 0 DFAERN CN1CCN(CC(=O)N(c2ccccc2)c2ccccc2)CC1 ZINC000019358863 182117750 /nfs/dbraw/zinc/11/77/50/182117750.db2.gz FNMYJCOAPODFBG-UHFFFAOYSA-N 0 0 309.413 2.599 10 0 DFAERN CCOC(=O)[C@@H](C)Sc1nc(=O)c2c(C)c(C)sc2[nH]1 ZINC000019646336 182134141 /nfs/dbraw/zinc/13/41/41/182134141.db2.gz VQHRXWSNGSKQPY-MRVPVSSYSA-N 0 0 312.416 2.645 10 0 DFAERN CCCOC(=O)CSc1nc(=O)c2c(C)c(C)sc2[nH]1 ZINC000019646313 182134182 /nfs/dbraw/zinc/13/41/82/182134182.db2.gz HXWADGXXBYIWLH-UHFFFAOYSA-N 0 0 312.416 2.647 10 0 DFAERN CCCCc1ccc(NC(=O)C[NH+]2CCC(C(=O)[O-])CC2)cc1 ZINC000019774860 182146238 /nfs/dbraw/zinc/14/62/38/182146238.db2.gz XJHRHVCBUQZPHD-UHFFFAOYSA-N 0 0 318.417 2.764 10 0 DFAERN O=C1CCCC[C@H]1S(=O)(=O)c1ccc(Br)cc1 ZINC000019822005 182154362 /nfs/dbraw/zinc/15/43/62/182154362.db2.gz WRXAABJOZPLSIU-GFCCVEGCSA-N 0 0 317.204 2.735 10 0 DFAERN Cc1cc(Br)cc(C)c1N[C@H]1CCS(=O)(=O)C1 ZINC000020030702 182181627 /nfs/dbraw/zinc/18/16/27/182181627.db2.gz YGLYNJPWBOIGAH-NSHDSACASA-N 0 0 318.236 2.665 10 0 DFAERN CCNC(=S)Nc1ccc(C(=O)NCc2ccccc2)cc1 ZINC000020117586 182188205 /nfs/dbraw/zinc/18/82/05/182188205.db2.gz WUVJPEQPRFNKKM-UHFFFAOYSA-N 0 0 313.426 2.923 10 0 DFAERN CNC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2C)cc1 ZINC000020120043 182188906 /nfs/dbraw/zinc/18/89/06/182188906.db2.gz YGBJBQLVICMLAD-ZDUSSCGKSA-N 0 0 312.369 2.761 10 0 DFAERN COc1ccc(CCNC(=O)c2ccc(Cl)c(N)c2)cc1 ZINC000020193689 182196431 /nfs/dbraw/zinc/19/64/31/182196431.db2.gz ALMPPFLZKUQZSG-UHFFFAOYSA-N 0 0 304.777 2.903 10 0 DFAERN CCOC(=O)c1nn(-c2cccc(Br)c2)cc1C=O ZINC000020272284 182201932 /nfs/dbraw/zinc/20/19/32/182201932.db2.gz GRAPGKZYBIQQRV-UHFFFAOYSA-N 0 0 323.146 2.624 10 0 DFAERN COc1cc(N[C@@H](C)C(=O)NC(C)C)c(OC)cc1Cl ZINC000020304715 182204410 /nfs/dbraw/zinc/20/44/10/182204410.db2.gz GMSWZLVSPNLZDI-VIFPVBQESA-N 0 0 300.786 2.682 10 0 DFAERN Cc1ccc(C(=O)N[C@H](C)C(=O)Nc2ccccc2F)cc1 ZINC000020398492 182214319 /nfs/dbraw/zinc/21/43/19/182214319.db2.gz ITUSTEPPPVNLEP-GFCCVEGCSA-N 0 0 300.333 2.891 10 0 DFAERN C[C@H](Nc1ccc(Br)cc1F)C(=O)NC1CC1 ZINC000020359330 182211024 /nfs/dbraw/zinc/21/10/24/182211024.db2.gz QCMZUWDJZXYBQV-ZETCQYMHSA-N 0 0 301.159 2.667 10 0 DFAERN CCNC(=O)NC(=O)[C@H](C)Nc1ccccc1SC(F)F ZINC000020360582 182211074 /nfs/dbraw/zinc/21/10/74/182211074.db2.gz KOLISAXQUYNFEO-QMMMGPOBSA-N 0 0 317.361 2.647 10 0 DFAERN Cc1cccc(N)c1C(=O)Nc1ccc(Br)cn1 ZINC000020373160 182212539 /nfs/dbraw/zinc/21/25/39/182212539.db2.gz QFZJGIYZEUXHEZ-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN Cc1ccccc1C1=NN=C(N2C[C@@H](C)O[C@H](C)C2)SC1 ZINC000020478297 182222550 /nfs/dbraw/zinc/22/25/50/182222550.db2.gz NIMLKSSNFSSYDV-CHWSQXEVSA-N 0 0 303.431 2.911 10 0 DFAERN Nc1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1Cl)C2=O ZINC000020557128 182231472 /nfs/dbraw/zinc/23/14/72/182231472.db2.gz SIKKNAXSSYZWPU-UHFFFAOYSA-N 0 0 304.708 2.858 10 0 DFAERN C[C@@H]1CN(Cc2nc(-c3cccc4[nH]ccc43)no2)C[C@H](C)O1 ZINC000020568696 182233840 /nfs/dbraw/zinc/23/38/40/182233840.db2.gz NSIMXSKANNSITR-TXEJJXNPSA-N 0 0 312.373 2.827 10 0 DFAERN Nc1ccc2c(c1)CCN2CC(=O)Nc1ccccc1Cl ZINC000020553105 182230614 /nfs/dbraw/zinc/23/06/14/182230614.db2.gz BUHWEDQTCAMCKO-UHFFFAOYSA-N 0 0 301.777 2.923 10 0 DFAERN CC[C@@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1 ZINC000020613739 182238869 /nfs/dbraw/zinc/23/88/69/182238869.db2.gz VZHZHNUJDXATLI-NXEZZACHSA-N 0 0 312.772 2.747 10 0 DFAERN Cc1c(CN2CCO[C@@H](Cc3ccccc3Cl)C2)cnn1C ZINC000020775538 182246919 /nfs/dbraw/zinc/24/69/19/182246919.db2.gz PJNHPRGYBOONRC-INIZCTEOSA-N 0 0 319.836 2.825 10 0 DFAERN C[C@@H](C(=O)Nc1c(N)cc(Cl)cc1Cl)N1CCCC1 ZINC000021016779 182260948 /nfs/dbraw/zinc/26/09/48/182260948.db2.gz NLXDTYFMWVWMND-QMMMGPOBSA-N 0 0 302.205 2.998 10 0 DFAERN Nc1cc(Cl)ccc1S(=O)(=O)NCCc1cccs1 ZINC000021507026 182275768 /nfs/dbraw/zinc/27/57/68/182275768.db2.gz DELCGYVGSOIPER-UHFFFAOYSA-N 0 0 316.835 2.505 10 0 DFAERN COc1c(Cl)cc(C(=O)NC[C@H]2CCCO2)cc1Cl ZINC000021145178 182266457 /nfs/dbraw/zinc/26/64/57/182266457.db2.gz AIPVTEANTWIZQU-SECBINFHSA-N 0 0 304.173 2.911 10 0 DFAERN C[C@H](Sc1nncs1)C(=O)Nc1ccc(Cl)cc1N ZINC000021516769 182277211 /nfs/dbraw/zinc/27/72/11/182277211.db2.gz OXIUYCYOOQRUDN-LURJTMIESA-N 0 0 314.823 2.893 10 0 DFAERN Nc1cc(Cl)ccc1NC(=O)CSc1nncs1 ZINC000021517529 182277481 /nfs/dbraw/zinc/27/74/81/182277481.db2.gz YEHMFISOQUWHNA-UHFFFAOYSA-N 0 0 300.796 2.505 10 0 DFAERN Cc1cccc(Oc2nc3ccccc3n3c(=O)[nH]nc23)c1C ZINC000021730207 182286920 /nfs/dbraw/zinc/28/69/20/182286920.db2.gz RJSALKJVPVHYCK-UHFFFAOYSA-N 0 0 306.325 2.980 10 0 DFAERN C[C@H](O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1 ZINC000022001170 182302777 /nfs/dbraw/zinc/30/27/77/182302777.db2.gz XQILEIGQLCNNHX-LBPRGKRZSA-N 0 0 301.367 2.932 10 0 DFAERN C[C@H]1C[C@@]2(C)C[C@H](C(=O)O2)[C@@H]1C(=O)OCCOc1ccccc1 ZINC000022015446 182303620 /nfs/dbraw/zinc/30/36/20/182303620.db2.gz OERJGQPUNVLUNV-FRQROOTJSA-N 0 0 318.369 2.586 10 0 DFAERN c1cc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1 ZINC000022591386 182327144 /nfs/dbraw/zinc/32/71/44/182327144.db2.gz CKCOVRSSHYCTBF-UHFFFAOYSA-N 0 0 316.426 2.795 10 0 DFAERN O=C1C[C@H]2[C@@H](C[C@@H](O)[C@H]2/C=C/C(F)(F)COc2ccccc2)O1 ZINC000098092139 193784227 /nfs/dbraw/zinc/78/42/27/193784227.db2.gz SJHMQXMERUQDSR-QOCSPCLZSA-N 0 0 324.323 2.569 10 0 DFAERN CC(C)(C)OC(=O)[C@H](C(=O)[O-])[C@@H]([NH3+])c1ccc2ccccc2c1 ZINC000098092276 193784834 /nfs/dbraw/zinc/78/48/34/193784834.db2.gz JADOCVXOAOGPFY-GJZGRUSLSA-N 0 0 315.369 2.882 10 0 DFAERN CCn1nccc1CNC(=O)c1ccc(Br)cc1 ZINC000028219366 182511878 /nfs/dbraw/zinc/51/18/78/182511878.db2.gz FAWWBSSQMHBNCL-UHFFFAOYSA-N 0 0 308.179 2.596 10 0 DFAERN CC(C)(CO)CCCCS(=O)(=O)CCCCC(C)(C)CO ZINC000028566982 182528354 /nfs/dbraw/zinc/52/83/54/182528354.db2.gz OYQSJMWUGOTDED-UHFFFAOYSA-N 0 0 322.511 2.779 10 0 DFAERN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2O ZINC000031490066 182614496 /nfs/dbraw/zinc/61/44/96/182614496.db2.gz CXGDRQWRJUSSAR-CJZYGSATSA-N 0 0 308.462 2.722 10 0 DFAERN CC(C)(C)C(=O)N1CCC(C(=O)NCc2cccs2)CC1 ZINC000032520293 182646462 /nfs/dbraw/zinc/64/64/62/182646462.db2.gz QBWYSLQZAPBUGC-UHFFFAOYSA-N 0 0 308.447 2.649 10 0 DFAERN COC(=O)c1cc(OC)c2cc(F)cc(Br)c2n1 ZINC000098180944 284533665 /nfs/dbraw/zinc/53/36/65/284533665.db2.gz AQDMZIQDJNENRB-UHFFFAOYSA-N 0 0 314.110 2.932 10 0 DFAERN O=C(CNc1cc(Br)ccc1F)N1CCCC1 ZINC000036752161 182840779 /nfs/dbraw/zinc/84/07/79/182840779.db2.gz NTXUMDWPHXKXTK-UHFFFAOYSA-N 0 0 301.159 2.623 10 0 DFAERN C[C@@H](NC(=O)c1cncc(Br)c1)c1ccccc1N ZINC000037177856 182871263 /nfs/dbraw/zinc/87/12/63/182871263.db2.gz IPMBLHFUZGDVAZ-SECBINFHSA-N 0 0 320.190 2.917 10 0 DFAERN CCOC(=O)[C@@](CC)(NC)c1ccc(Br)cc1 ZINC000037458595 182896002 /nfs/dbraw/zinc/89/60/02/182896002.db2.gz HNJGPFIPRHEBDQ-ZDUSSCGKSA-N 0 0 300.196 2.837 10 0 DFAERN COC(=O)[C@@H](NCC1CC1)c1ccc(F)c(Br)c1 ZINC000037967841 182944102 /nfs/dbraw/zinc/94/41/02/182944102.db2.gz OUSBZSYQBWHCKQ-LBPRGKRZSA-N 0 0 316.170 2.802 10 0 DFAERN Cc1nc(CSCC(=O)Nc2cccc(CO)c2)cs1 ZINC000037978728 182949637 /nfs/dbraw/zinc/94/96/37/182949637.db2.gz MHXFXRAHYJNKDG-UHFFFAOYSA-N 0 0 308.428 2.816 10 0 DFAERN C[C@@H]1CCC[C@H](NS(=O)(=O)c2cc(Cl)ccc2N)C1 ZINC000037929443 182938364 /nfs/dbraw/zinc/93/83/64/182938364.db2.gz FMFLFNUKXHYYFU-KOLCDFICSA-N 0 0 302.827 2.779 10 0 DFAERN COC(=O)c1ccc(-c2oc(=O)c(Cl)nc2Cl)cc1 ZINC000039124090 183014260 /nfs/dbraw/zinc/01/42/60/183014260.db2.gz LYQLYSPMMUWSOT-UHFFFAOYSA-N 0 0 300.097 2.795 10 0 DFAERN NCc1nnc(SCc2ccc(Br)cc2F)o1 ZINC000040173863 183043766 /nfs/dbraw/zinc/04/37/66/183043766.db2.gz ZCCGYPQEUZXIQS-UHFFFAOYSA-N 0 0 318.171 2.722 10 0 DFAERN COCc1c(C(=O)N(C)c2ccccc2)nnn1-c1ccccc1 ZINC000040179300 183045063 /nfs/dbraw/zinc/04/50/63/183045063.db2.gz XFXVSKQIQPSFKO-UHFFFAOYSA-N 0 0 322.368 2.690 10 0 DFAERN COCC(=O)NCCCc1nc2ccccc2n1CCC(C)C ZINC000040204584 183045583 /nfs/dbraw/zinc/04/55/83/183045583.db2.gz UJBRXWJOPRRQRP-UHFFFAOYSA-N 0 0 317.433 2.778 10 0 DFAERN COc1ccc(-c2nc3ccccc3n2CC(=O)NC2CC2)cc1 ZINC000040307121 183053371 /nfs/dbraw/zinc/05/33/71/183053371.db2.gz IJFWWLSOAOPECX-UHFFFAOYSA-N 0 0 321.380 2.991 10 0 DFAERN Nc1c(=O)[nH]cnc1Nc1cc(C(F)(F)F)ccc1Cl ZINC000040682737 183117108 /nfs/dbraw/zinc/11/71/08/183117108.db2.gz XVYQBFCUNRVLLH-UHFFFAOYSA-N 0 0 304.659 2.768 10 0 DFAERN CCOc1ncnc(Nc2ccc(Br)cc2)c1N ZINC000040782281 183133552 /nfs/dbraw/zinc/13/35/52/183133552.db2.gz GPLFAHYRDZSCHD-UHFFFAOYSA-N 0 0 309.167 2.964 10 0 DFAERN Nc1c(-n2cnc3ccccc32)ncnc1N1CCCCCC1 ZINC000040725738 183125628 /nfs/dbraw/zinc/12/56/28/183125628.db2.gz WCUHXWVUEYQNTK-UHFFFAOYSA-N 0 0 308.389 2.778 10 0 DFAERN COc1ccc(Nc2ncnc(Nc3cccnc3)c2N)cc1 ZINC000040759697 183130213 /nfs/dbraw/zinc/13/02/13/183130213.db2.gz JLSUSEJTNGVKOZ-UHFFFAOYSA-N 0 0 308.345 2.950 10 0 DFAERN Nc1c(Nc2cccnc2)ncnc1Nc1cccnc1Cl ZINC000040759882 183130286 /nfs/dbraw/zinc/13/02/86/183130286.db2.gz WYMBGYXLRCKEIG-UHFFFAOYSA-N 0 0 313.752 2.989 10 0 DFAERN COc1ccccc1Oc1ncnc(Nc2cccnc2)c1N ZINC000040759886 183130788 /nfs/dbraw/zinc/13/07/88/183130788.db2.gz GKFBGKXNVBXRPC-UHFFFAOYSA-N 0 0 309.329 2.998 10 0 DFAERN O=C(NCCc1cccs1)c1cnc2c(F)cccc2c1O ZINC000041055729 183160264 /nfs/dbraw/zinc/16/02/64/183160264.db2.gz WMCCUPHUVMUKKD-UHFFFAOYSA-N 0 0 316.357 2.701 10 0 DFAERN COc1cccc2c(=O)c(C(=O)Nc3ccc(C)cn3)cn(C)c12 ZINC000041056392 183160462 /nfs/dbraw/zinc/16/04/62/183160462.db2.gz ADLWHSQIAIGJKQ-UHFFFAOYSA-N 0 0 323.352 2.503 10 0 DFAERN CC[C@H](C)N(CCOC)C(=O)c1cc(Br)c[nH]1 ZINC000042592373 183288748 /nfs/dbraw/zinc/28/87/48/183288748.db2.gz IWDIFOXXXAZKAE-VIFPVBQESA-N 0 0 303.200 2.664 10 0 DFAERN CC[C@H](C)N(CCOC)c1nc(Cl)c(C(=O)OC)s1 ZINC000042597094 183289484 /nfs/dbraw/zinc/28/94/84/183289484.db2.gz JPKUIDULYYUORP-QMMMGPOBSA-N 0 0 306.815 2.834 10 0 DFAERN O=C([O-])C[C@H]1CCC[N@@H+]1Cc1sccc1Br ZINC000043680900 183379878 /nfs/dbraw/zinc/37/98/78/183379878.db2.gz BJXSSIBVAVAMIK-MRVPVSSYSA-N 0 0 304.209 2.950 10 0 DFAERN CCCN(CC(N)=S)C(=O)c1ccc(Br)s1 ZINC000045093195 183481384 /nfs/dbraw/zinc/48/13/84/183481384.db2.gz XTKBCYQXNVSQOQ-UHFFFAOYSA-N 0 0 321.265 2.649 10 0 DFAERN COc1ccc(Br)cc1Nc1c(N)c(C)nn1C ZINC000049564520 183742366 /nfs/dbraw/zinc/74/23/66/183742366.db2.gz LTFPIAFTMUGXJP-UHFFFAOYSA-N 0 0 311.183 2.825 10 0 DFAERN CO[C@@H]1CCC[C@@H]1NC(=O)c1ccc(Br)s1 ZINC000050375214 183783872 /nfs/dbraw/zinc/78/38/72/183783872.db2.gz DHIFFYUKGUSBSI-JGVFFNPUSA-N 0 0 304.209 2.808 10 0 DFAERN COc1cccc([C@H](C)Nc2nc(C(F)(F)F)cc(=O)[nH]2)c1 ZINC000057342806 184034267 /nfs/dbraw/zinc/03/42/67/184034267.db2.gz CFRSFZGQFXKQSX-QMMMGPOBSA-N 0 0 313.279 2.970 10 0 DFAERN O=C(CCSC(=S)N1CCOCC1)c1cccs1 ZINC000059134048 184135499 /nfs/dbraw/zinc/13/54/99/184135499.db2.gz OXOJLDRVNJOKRC-UHFFFAOYSA-N 0 0 301.458 2.671 10 0 DFAERN COC(=O)c1nn(-c2ccccn2)c(C(C)C)c1Br ZINC000059326490 184136846 /nfs/dbraw/zinc/13/68/46/184136846.db2.gz YBELAPRJGJRLRR-UHFFFAOYSA-N 0 0 324.178 2.940 10 0 DFAERN Cc1cnc(CNC(=O)c2cc(Br)ccc2F)cn1 ZINC000061322881 184168246 /nfs/dbraw/zinc/16/82/46/184168246.db2.gz HTRHFPRSELZXMQ-UHFFFAOYSA-N 0 0 324.153 2.617 10 0 DFAERN Nc1ccc(NC(=O)Cc2ccc(Br)cc2)cn1 ZINC000061680317 184182198 /nfs/dbraw/zinc/18/21/98/184182198.db2.gz YZYYSHQXRIFDDU-UHFFFAOYSA-N 0 0 306.163 2.608 10 0 DFAERN CC1(C)CCN(C(=O)c2cc(Br)cnc2N)CC1 ZINC000061824220 184188890 /nfs/dbraw/zinc/18/88/90/184188890.db2.gz PDQUYKVEEZQDIF-UHFFFAOYSA-N 0 0 312.211 2.689 10 0 DFAERN Nc1cc(F)ccc1C(=O)Nc1ncc(Br)s1 ZINC000062822601 184254165 /nfs/dbraw/zinc/25/41/65/184254165.db2.gz IKIZKIWQQMGOBS-UHFFFAOYSA-N 0 0 316.155 2.879 10 0 DFAERN O=S(=O)(c1ccc(Cl)cc1)N1CCNCc2ccccc21 ZINC000062818674 184254312 /nfs/dbraw/zinc/25/43/12/184254312.db2.gz UMLIONVXJJSYLX-UHFFFAOYSA-N 0 0 322.817 2.639 10 0 DFAERN O=C([O-])C1(Cc2cc(Br)ccc2F)CC[NH2+]CC1 ZINC000062851355 184256713 /nfs/dbraw/zinc/25/67/13/184256713.db2.gz ATBANXORYHWKMV-UHFFFAOYSA-N 0 0 316.170 2.585 10 0 DFAERN CCOc1ccccc1C(=O)N1CC[C@@H](Nc2cccnc2)C1 ZINC000065267736 184319690 /nfs/dbraw/zinc/31/96/90/184319690.db2.gz QIEIQNNAKWKXAH-OAHLLOKOSA-N 0 0 311.385 2.807 10 0 DFAERN COc1ccc(OC)c([C@@H]2CCN(c3ncnc4[nH]ccc43)C2)c1 ZINC000065376265 184331525 /nfs/dbraw/zinc/33/15/25/184331525.db2.gz FSORLIKMXJNMTB-GFCCVEGCSA-N 0 0 324.384 2.969 10 0 DFAERN C[C@@H](OC[C@@H]1CCCO1)C(=O)N[C@@H]1CCCc2ccccc21 ZINC000065521473 184359143 /nfs/dbraw/zinc/35/91/43/184359143.db2.gz UXDCFTSKUCZVBL-UKPHBRMFSA-N 0 0 303.402 2.764 10 0 DFAERN CCOC(=O)N1CCOC[C@@H](c2cccc3ccncc32)C1 ZINC000616597845 399487699 /nfs/dbraw/zinc/48/76/99/399487699.db2.gz MAIVPBISINDVEX-AWEZNQCLSA-N 0 0 300.358 2.807 10 0 DFAERN CC(=O)Nc1ccccc1[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000616601693 399488574 /nfs/dbraw/zinc/48/85/74/399488574.db2.gz FQWSXVPFCMKTJW-HNNXBMFYSA-N 0 0 320.389 2.953 10 0 DFAERN Nc1cccc([C@@H]2CCCCN2S(=O)(=O)c2ccccc2)n1 ZINC000616611778 399489036 /nfs/dbraw/zinc/48/90/36/399489036.db2.gz VIBBZXMDXCBTRO-HNNXBMFYSA-N 0 0 317.414 2.580 10 0 DFAERN CC(C)(C)OC(=O)Nc1cccc([C@H]2CCN(C(N)=O)C2)c1 ZINC000616611036 399489157 /nfs/dbraw/zinc/48/91/57/399489157.db2.gz IRFVMLPPJSDVMZ-LBPRGKRZSA-N 0 0 305.378 2.902 10 0 DFAERN CCOC(=O)N1CCC[C@@H](CCNC(=O)OC(C)(C)C)C1 ZINC000616618244 399489889 /nfs/dbraw/zinc/48/98/89/399489889.db2.gz KGRKYVZPBXRNLL-LBPRGKRZSA-N 0 0 300.399 2.770 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H](c2ccc(C(N)=O)cc2)C1 ZINC000616618888 399490295 /nfs/dbraw/zinc/49/02/95/399490295.db2.gz TXOPWSRTQXBGLW-AWEZNQCLSA-N 0 0 304.390 2.900 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@@H]1c1cnco1 ZINC000616625590 399490853 /nfs/dbraw/zinc/49/08/53/399490853.db2.gz SJVFEUFLVXJCCM-CQSZACIVSA-N 0 0 306.387 2.981 10 0 DFAERN CS(=O)(=O)N1CCCCC[C@@H]1c1cc2ccccc2nn1 ZINC000616624816 399490875 /nfs/dbraw/zinc/49/08/75/399490875.db2.gz KAHHCWKIWCUXMO-OAHLLOKOSA-N 0 0 305.403 2.507 10 0 DFAERN CS(=O)(=O)N1CCCCC[C@@H]1c1cccc2ccnnc21 ZINC000616625066 399491041 /nfs/dbraw/zinc/49/10/41/399491041.db2.gz NDJYIESTLUOAPA-CQSZACIVSA-N 0 0 305.403 2.507 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@H]1c1cccnn1 ZINC000616626264 399491452 /nfs/dbraw/zinc/49/14/52/399491452.db2.gz ACERJYUYGYDGSN-INIZCTEOSA-N 0 0 317.414 2.783 10 0 DFAERN CC(C)(C)OC(=O)N1CCN[C@H](c2ccc3nnccc3c2)C1 ZINC000616632805 399493022 /nfs/dbraw/zinc/49/30/22/399493022.db2.gz WSQPTWWLOZPMDT-HNNXBMFYSA-N 0 0 314.389 2.511 10 0 DFAERN CC(C)(C)OC(=O)N1CCNC[C@@H]1c1ccc2ccnnc2c1 ZINC000616635456 399493115 /nfs/dbraw/zinc/49/31/15/399493115.db2.gz DSKQECDJFCAILY-OAHLLOKOSA-N 0 0 314.389 2.511 10 0 DFAERN CC(C)(C)OC(=O)Nc1ccc([C@H]2C[NH2+]CCN2C(=O)[O-])cc1 ZINC000616636380 399493537 /nfs/dbraw/zinc/49/35/37/399493537.db2.gz LDNAVNLAZJIDOJ-CYBMUJFWSA-N 0 0 321.377 2.658 10 0 DFAERN CC(=O)N1CCOC[C@H]1c1ccc(NC(=O)OC(C)(C)C)cc1 ZINC000616641992 399493742 /nfs/dbraw/zinc/49/37/42/399493742.db2.gz AURLBUHKRBYKED-HNNXBMFYSA-N 0 0 320.389 2.953 10 0 DFAERN CCOC(=O)N1CCOCC[C@@H]1c1ccc(NC(C)=O)cc1 ZINC000616658448 399495043 /nfs/dbraw/zinc/49/50/43/399495043.db2.gz LDLVGPYEJZMCII-OAHLLOKOSA-N 0 0 306.362 2.565 10 0 DFAERN CC(=O)[C@H]1CCc2ccccc2N1CCNC(=O)OC(C)(C)C ZINC000616669016 399496261 /nfs/dbraw/zinc/49/62/61/399496261.db2.gz MPFGVLNYQASTND-OAHLLOKOSA-N 0 0 318.417 2.922 10 0 DFAERN CC(=O)Nc1cccc([C@H]2Cc3ccccc3N(CCO)C2)c1 ZINC000616670141 399496708 /nfs/dbraw/zinc/49/67/08/399496708.db2.gz BFIFBKJDNJCCLO-KRWDZBQOSA-N 0 0 310.397 2.784 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](S(C)(=O)=O)c2ccccc21 ZINC000616673534 399496829 /nfs/dbraw/zinc/49/68/29/399496829.db2.gz CIQWHPPNVYOSMZ-ZDUSSCGKSA-N 0 0 311.403 2.918 10 0 DFAERN CN(C(=O)OC(C)(C)C)[C@H]1CCN(C(N)=O)c2ccccc21 ZINC000616675120 399497132 /nfs/dbraw/zinc/49/71/32/399497132.db2.gz IRFZEONROHKQJC-LBPRGKRZSA-N 0 0 305.378 2.883 10 0 DFAERN NS(=O)(=O)N1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21 ZINC000616676202 399497439 /nfs/dbraw/zinc/49/74/39/399497439.db2.gz KPLSKHSNHSVEAX-ZDUSSCGKSA-N 0 0 322.817 2.886 10 0 DFAERN NC(=O)N1c2ccccc2NC[C@@H]1c1cccc2nnccc21 ZINC000616682088 399498201 /nfs/dbraw/zinc/49/82/01/399498201.db2.gz FONQYHYXDAJKJV-MRXNPFEDSA-N 0 0 305.341 2.682 10 0 DFAERN NS(=O)(=O)N1c2ccccc2NC[C@H]1c1ccccc1Cl ZINC000616682857 399498288 /nfs/dbraw/zinc/49/82/88/399498288.db2.gz DKLDSALUTXTMRE-AWEZNQCLSA-N 0 0 323.805 2.517 10 0 DFAERN CS(=O)(=O)[C@@H]1c2ccccc2CCN1Cc1ccccc1 ZINC000616681329 399498345 /nfs/dbraw/zinc/49/83/45/399498345.db2.gz YOLXZJXIWUYLLZ-QGZVFWFLSA-N 0 0 301.411 2.788 10 0 DFAERN CC(C)(C)OC(=O)N1CCc2ccccc2[C@H]1c1conn1 ZINC000616681244 399498405 /nfs/dbraw/zinc/49/84/05/399498405.db2.gz XISXPYHDPGIMQS-AWEZNQCLSA-N 0 0 301.346 2.952 10 0 DFAERN CCOC(=O)c1ccc([C@H]2c3ccccc3CCN2C(N)=O)cc1 ZINC000616693291 399500248 /nfs/dbraw/zinc/50/02/48/399500248.db2.gz VQUPJKKGTDMYQE-KRWDZBQOSA-N 0 0 324.380 2.890 10 0 DFAERN CC(=O)Nc1ccccc1[C@@H]1CNc2ccccc2N1CCO ZINC000616686296 399498852 /nfs/dbraw/zinc/49/88/52/399498852.db2.gz KAGDCSCKHCZPJW-SFHVURJKSA-N 0 0 311.385 2.611 10 0 DFAERN NC(=O)N1C[C@@H](c2ccc3ccnnc3c2)Cc2ccccc21 ZINC000616689732 399499400 /nfs/dbraw/zinc/49/94/00/399499400.db2.gz LZOGEHSPYPKBBO-HNNXBMFYSA-N 0 0 304.353 2.855 10 0 DFAERN O=Cc1n[nH]c2cc(Br)cc(Br)c12 ZINC000014983031 285034253 /nfs/dbraw/zinc/03/42/53/285034253.db2.gz OMTFHDJTXYJYKN-UHFFFAOYSA-N 0 0 303.941 2.900 10 0 DFAERN CCOC(=O)[C@@H]1C[C@@H]2C(=O)CCCC[C@@H]2N1Cc1ccccc1 ZINC000248240537 257107033 /nfs/dbraw/zinc/10/70/33/257107033.db2.gz BHSQQNRNUQVUSQ-ULQDDVLXSA-N 0 0 315.413 2.952 10 0 DFAERN Cc1nc(CN2CCO[C@@H]3C[C@@H](COCC4CC4)C[C@H]32)cs1 ZINC000096094409 257134271 /nfs/dbraw/zinc/13/42/71/257134271.db2.gz IFHHSKOACWGIAO-USXIJHARSA-N 0 0 322.474 2.858 10 0 DFAERN CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)c2ccccc2O[C@H]1O ZINC000503947190 257151841 /nfs/dbraw/zinc/15/18/41/257151841.db2.gz XWFNHCVKXMIDNR-SZVBFZGTSA-N 0 0 310.349 2.959 10 0 DFAERN COCCN(C(=O)C[C@@H]1CCCCNC1=O)[C@@H]1CCC[C@@H]1C ZINC000329824589 533306278 /nfs/dbraw/zinc/30/62/78/533306278.db2.gz HUFNARVYHQIURC-SOUVJXGZSA-N 0 0 310.438 2.797 10 0 DFAERN Cc1ccc2c(c1)N(CCC(=O)NC1CCCC1)C(=O)[C@@H](C)O2 ZINC000000423210 134436860 /nfs/dbraw/zinc/43/68/60/134436860.db2.gz QUQKVFVGFQISBI-CYBMUJFWSA-N 0 0 316.401 2.558 10 0 DFAERN Nc1nn(Cc2coc(Br)c2)cc1Br ZINC000307369736 543063288 /nfs/dbraw/zinc/06/32/88/543063288.db2.gz OCKSTBNCTNOBOB-UHFFFAOYSA-N 0 0 320.972 2.632 10 0 DFAERN C[C@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)N1CCCc2c(N)cccc21 ZINC000261734877 146268160 /nfs/dbraw/zinc/26/81/60/146268160.db2.gz HSIXLWSRRISXOX-RBSFLKMASA-N 0 0 315.461 2.914 10 0 DFAERN C[C@H](C(=O)N1CCC(C)CC1)N1CCCc2c(N)cccc21 ZINC000261903977 146298664 /nfs/dbraw/zinc/29/86/64/146298664.db2.gz WQSUIYSRQRJFDY-CQSZACIVSA-N 0 0 301.434 2.668 10 0 DFAERN C[C@@H](C(=O)NC1CCCCC1)N1CCCc2c(N)cccc21 ZINC000261975848 146313219 /nfs/dbraw/zinc/31/32/19/146313219.db2.gz QSQISVVVTVAMBH-ZDUSSCGKSA-N 0 0 301.434 2.859 10 0 DFAERN CCOC(CCS(=O)(=O)c1ccccc1)(OCC)OCC ZINC000002570094 285987226 /nfs/dbraw/zinc/98/72/26/285987226.db2.gz GDPIOMYIYYWSES-UHFFFAOYSA-N 0 0 316.419 2.614 10 0 DFAERN C[C@@H](OC[C@H]1CCCN1C(=O)OC(C)(C)C)c1cnccn1 ZINC000095089400 287118880 /nfs/dbraw/zinc/11/88/80/287118880.db2.gz BMQXTPQIESHPQZ-CHWSQXEVSA-N 0 0 307.394 2.954 10 0 DFAERN O=C(c1ccc(C(F)(F)F)cc1)N1CCN=C1N1CCCC1 ZINC000065306371 425902533 /nfs/dbraw/zinc/90/25/33/425902533.db2.gz YCMPYYICJQTOFK-UHFFFAOYSA-N 0 0 311.307 2.613 10 0 DFAERN CC(C)(C)OC(=O)Nc1csc2c1CCS(=O)(=O)C2 ZINC000157211464 425936894 /nfs/dbraw/zinc/93/68/94/425936894.db2.gz ZOQNKYJKPDJOEL-UHFFFAOYSA-N 0 0 303.405 2.566 10 0 DFAERN COc1ccc(N)c(C(=O)c2cc(OC)c(OC)c(OC)c2)c1 ZINC000000003218 425530485 /nfs/dbraw/zinc/53/04/85/425530485.db2.gz RRSJEIUTQBBKNE-UHFFFAOYSA-N 0 0 317.341 2.534 10 0 DFAERN COP(=O)(OC)SCn1c(=O)oc2cc(Cl)cnc21 ZINC000001999379 425588275 /nfs/dbraw/zinc/58/82/75/425588275.db2.gz VNKBTWQZTQIWDV-UHFFFAOYSA-N 0 0 324.682 2.735 10 0 in-vitro DFAERN O=C(Nc1ccc(F)cc1F)N1C(=O)C(=O)c2ccccc21 ZINC000002944609 425607161 /nfs/dbraw/zinc/60/71/61/425607161.db2.gz WTUJRHKAURQSCV-UHFFFAOYSA-N 0 0 302.236 2.726 10 0 DFAERN Cc1nn(C)cc1CN(C)C(=O)c1cccc(Br)c1 ZINC000012065020 425717632 /nfs/dbraw/zinc/71/76/32/425717632.db2.gz NEXWCAKLBJBZTP-UHFFFAOYSA-N 0 0 322.206 2.763 10 0 DFAERN COc1ccc(-c2cnnc(N[C@H](C)Cc3cccnc3)n2)cc1 ZINC000012436417 425727544 /nfs/dbraw/zinc/72/75/44/425727544.db2.gz GTJDQFYUWFCJKH-CYBMUJFWSA-N 0 0 321.384 2.985 10 0 DFAERN Oc1ccc2cc1-c1cc(ccc1O)CC[C@@H](O)C[C@H](O)CC2 ZINC000013311568 425752395 /nfs/dbraw/zinc/75/23/95/425752395.db2.gz YWQBDYGHWGZJOM-HUUCEWRRSA-N 0 0 314.381 2.756 10 0 DFAERN COC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)OC(C)(C)C ZINC000034403473 425842585 /nfs/dbraw/zinc/84/25/85/425842585.db2.gz OTDKILWMUJUUSV-KBPBESRZSA-N 0 0 321.373 2.616 10 0 DFAERN Cc1cn2c(cccc2N2CCN(C(=O)OC(C)(C)C)CC2)n1 ZINC000036220543 425845608 /nfs/dbraw/zinc/84/56/08/425845608.db2.gz DTQISOCSYFMDNL-UHFFFAOYSA-N 0 0 316.405 2.700 10 0 DFAERN CC[C@H](C)NC(=O)[C@H]1CCN(c2cccc(Cl)c2C)C1=O ZINC000037574369 425848568 /nfs/dbraw/zinc/84/85/68/425848568.db2.gz ZUXWSBKXCHCJGV-CMPLNLGQSA-N 0 0 308.809 2.916 10 0 DFAERN CC[C@H](C)NC(=O)[C@H]1CCN(c2ccc(C)c(Cl)c2)C1=O ZINC000037570826 425848741 /nfs/dbraw/zinc/84/87/41/425848741.db2.gz PQFKLSUXPGBCNF-WCQYABFASA-N 0 0 308.809 2.916 10 0 DFAERN Cc1coc(-c2cccc(NC(=O)N3CC(O)(C4CC4)C3)c2)n1 ZINC000333014642 268369766 /nfs/dbraw/zinc/36/97/66/268369766.db2.gz GQJFOKQUGODLOK-UHFFFAOYSA-N 0 0 313.357 2.639 10 0 DFAERN O=C(c1ccc(N[C@H]2CCCSC2)cc1)N1CCC(O)CC1 ZINC000333054316 268371722 /nfs/dbraw/zinc/37/17/22/268371722.db2.gz LYEOUPWSSLXAMR-HNNXBMFYSA-N 0 0 320.458 2.591 10 0 DFAERN Cc1cc([C@@H]2CCCN2C(=O)c2ccnc3[nH]c(C)nc32)on1 ZINC000333205449 268382241 /nfs/dbraw/zinc/38/22/41/268382241.db2.gz ANHHPLPOULUWQH-LBPRGKRZSA-N 0 0 311.345 2.540 10 0 DFAERN COCCN(C(=O)c1ccnc2[nH]c(C)nc21)[C@H]1CCC[C@@H]1C ZINC000333237536 268385040 /nfs/dbraw/zinc/38/50/40/268385040.db2.gz HXQGSYWJOXUZJZ-FZMZJTMJSA-N 0 0 316.405 2.544 10 0 DFAERN CC(C)n1c([C@@H]2OCC[C@@H]2C)nnc1N1CC[C@@]2(CCOC2)C1 ZINC000333243972 268385604 /nfs/dbraw/zinc/38/56/04/268385604.db2.gz QOIGOSBJUPXJMY-JJRVBVJISA-N 0 0 320.437 2.573 10 0 DFAERN Cc1nc(C(C)C)oc1Cn1nc(C(F)(F)F)ccc1=O ZINC000333252870 268386094 /nfs/dbraw/zinc/38/60/94/268386094.db2.gz KPYWVOYEZLWHGY-UHFFFAOYSA-N 0 0 301.268 2.730 10 0 DFAERN C[C@@H](c1nc(Cc2ccc(F)cc2)no1)N1CCCOCC1 ZINC000333265755 268387707 /nfs/dbraw/zinc/38/77/07/268387707.db2.gz MWDMDKVXPDELND-LBPRGKRZSA-N 0 0 305.353 2.583 10 0 DFAERN CC(C)n1c(CC2CC2)nnc1N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000333279056 268388355 /nfs/dbraw/zinc/38/83/55/268388355.db2.gz XMFYTZIHGLDYRW-YJBOKZPZSA-N 0 0 318.465 2.943 10 0 DFAERN CCC1(CC)[C@H](NC(=O)c2ccnc3[nH]c(C)nc32)C[C@H]1OC ZINC000333337102 268392717 /nfs/dbraw/zinc/39/27/17/268392717.db2.gz ZMVYILJUIRGHGX-CHWSQXEVSA-N 0 0 316.405 2.590 10 0 DFAERN CCn1cc([C@H]2OCC[C@@H]2NC(=O)N2CCC(C)(C)CC2)cn1 ZINC000333511254 268401479 /nfs/dbraw/zinc/40/14/79/268401479.db2.gz FGMHIKAKWPHOOQ-LSDHHAIUSA-N 0 0 320.437 2.565 10 0 DFAERN C[C@H]1C[C@@H](C(=O)Nc2ccc(NC3CCOCC3)cc2)CO1 ZINC000333507515 268401486 /nfs/dbraw/zinc/40/14/86/268401486.db2.gz XAWFJLSUQPZITQ-QWHCGFSZSA-N 0 0 304.390 2.641 10 0 DFAERN CC(C)[C@@H]1N(C(=O)NC[C@@H]2C[C@@H](C)O[C@@H](C)C2)C[C@]12CCCO2 ZINC000333691771 268411640 /nfs/dbraw/zinc/41/16/40/268411640.db2.gz AWEPQALNWMXCNQ-ULQWZQFMSA-N 0 0 324.465 2.789 10 0 DFAERN CS(=O)(=O)Nc1cc(Cl)c(F)cc1Br ZINC000148840575 426259258 /nfs/dbraw/zinc/25/92/58/426259258.db2.gz RQKLJKTWDHGSRN-UHFFFAOYSA-N 0 0 302.552 2.613 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](CNc2nc3cccnc3[nH]2)C1 ZINC000095083935 426363036 /nfs/dbraw/zinc/36/30/36/426363036.db2.gz SNIBDICMLAEMIU-LLVKDONJSA-N 0 0 317.393 2.627 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(Nc2nc3cccnc3[nH]2)CC1 ZINC000095083526 426363050 /nfs/dbraw/zinc/36/30/50/426363050.db2.gz NHKVIFPKMALWAC-UHFFFAOYSA-N 0 0 317.393 2.769 10 0 DFAERN O=C(OCc1ccccc1)N1CCC[C@@H]1CNC(F)(F)F ZINC000095077063 426363621 /nfs/dbraw/zinc/36/36/21/426363621.db2.gz GVTNDYAVKWFUTA-GFCCVEGCSA-N 0 0 302.296 2.897 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1COc1nccc(Cl)n1 ZINC000095085854 426364072 /nfs/dbraw/zinc/36/40/72/426364072.db2.gz LKTDVLIHCABRBP-JTQLQIEISA-N 0 0 313.785 2.908 10 0 DFAERN CC(C)(C)OC(=O)N[C@@H]1CCCN(CC(=O)c2cccs2)C1 ZINC000095087185 426364264 /nfs/dbraw/zinc/36/42/64/426364264.db2.gz OONHAJGLWKDXPR-GFCCVEGCSA-N 0 0 324.446 2.920 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1C[S@](=O)c1nccs1 ZINC000095086091 426364769 /nfs/dbraw/zinc/36/47/69/426364769.db2.gz NQIBUIDJRLLYMZ-CFMSYZGJSA-N 0 0 316.448 2.650 10 0 DFAERN Cc1ccc([S@](=O)C2CCN(C(=O)OC(C)(C)C)CC2)nc1 ZINC000095090111 426365539 /nfs/dbraw/zinc/36/55/39/426365539.db2.gz RIFRDYUUXOWBOJ-QFIPXVFZSA-N 0 0 324.446 2.897 10 0 DFAERN CC(C)(C)OC(=O)NC[C@@H]1CCN(CC(=O)c2cccs2)C1 ZINC000095087828 426365799 /nfs/dbraw/zinc/36/57/99/426365799.db2.gz OKPVGJJKAFLAAW-LBPRGKRZSA-N 0 0 324.446 2.777 10 0 DFAERN CCCCNC(=O)c1ccc(I)cc1O ZINC000196387547 426542801 /nfs/dbraw/zinc/54/28/01/426542801.db2.gz QESSBHLBEIRHAU-UHFFFAOYSA-N 0 0 319.142 2.527 10 0 DFAERN CCOc1cc(C(N)=O)cc(Cl)c1OCc1cccnc1 ZINC000226321358 426620543 /nfs/dbraw/zinc/62/05/43/426620543.db2.gz USZMHEQMVUJAJW-UHFFFAOYSA-N 0 0 306.749 2.812 10 0 DFAERN CSc1cccc(-c2ccccc2C[S@@](=O)CC(N)=O)c1 ZINC000219744876 426573558 /nfs/dbraw/zinc/57/35/58/426573558.db2.gz MYHWPSWDSLPUBV-OAQYLSRUSA-N 0 0 319.451 2.810 10 0 DFAERN O=c1ccn(-c2cccc3[nH]c(-c4cscn4)nc32)cc1O ZINC000221441165 426578402 /nfs/dbraw/zinc/57/84/02/426578402.db2.gz IGSBPRKYWJJTNM-UHFFFAOYSA-N 0 0 310.338 2.543 10 0 DFAERN COc1cc(N)cc(Cl)c1NC(=O)c1ccc2c(c1)OCO2 ZINC000227147392 426623667 /nfs/dbraw/zinc/62/36/67/426623667.db2.gz VWYMNBOPGRLHQK-UHFFFAOYSA-N 0 0 320.732 2.912 10 0 DFAERN C1CS[C@@H](c2noc([C@H]3CCCN3C3CCOCC3)n2)C1 ZINC000333439404 271373839 /nfs/dbraw/zinc/37/38/39/271373839.db2.gz LLQATGIIEHMBJL-CHWSQXEVSA-N 0 0 309.435 2.954 10 0 DFAERN CC(C)(C)c1nnc(CN2CCC[C@@H](c3nccs3)C2)[nH]1 ZINC000333453930 271374596 /nfs/dbraw/zinc/37/45/96/271374596.db2.gz OHVPMDDXQMCNON-LLVKDONJSA-N 0 0 305.451 2.938 10 0 DFAERN CC(C)[C@H]1N(C(=O)NC[C@H]2CCO[C@H]2C(C)C)C[C@@]12CCCO2 ZINC000333566503 271379833 /nfs/dbraw/zinc/37/98/33/271379833.db2.gz HWEATYDGCWXKGN-HPFXQQBRSA-N 0 0 324.465 2.647 10 0 DFAERN CC(C)[C@H]1CCCN1c1nnc([C@@H]2COCCO2)n1C(C)C ZINC000333669147 271384331 /nfs/dbraw/zinc/38/43/31/271384331.db2.gz IMLOUSAGOHSRBZ-KGLIPLIRSA-N 0 0 308.426 2.572 10 0 DFAERN Cc1nc(C(C)C)oc1CN1C(=O)CN(C2CCCC2)C1=O ZINC000333693117 271385655 /nfs/dbraw/zinc/38/56/55/271385655.db2.gz MSDUDLXFIAJFPV-UHFFFAOYSA-N 0 0 305.378 2.813 10 0 DFAERN CC(C)[C@@H]1N(C(=O)NCc2cnc(C3CC3)o2)C[C@@]12CCCO2 ZINC000333878365 271399731 /nfs/dbraw/zinc/39/97/31/271399731.db2.gz QYBAEWUPNCAMIY-YOEHRIQHSA-N 0 0 319.405 2.651 10 0 DFAERN COc1ccccc1[N-][NH+]=Cc1ccc(N2CCOCC2)cc1 ZINC000254289449 427219747 /nfs/dbraw/zinc/21/97/47/427219747.db2.gz LFNTVPDUIGVNTR-UHFFFAOYSA-N 0 0 311.385 2.978 10 0 DFAERN Oc1ccc(OC(F)F)c(F)c1I ZINC000575659599 430088911 /nfs/dbraw/zinc/08/89/11/430088911.db2.gz HCEKEOJWLJCCKZ-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN COc1cc(I)cc(CO)c1C(F)F ZINC000575671925 430090906 /nfs/dbraw/zinc/09/09/06/430090906.db2.gz WPDFSMHKPYIGKM-UHFFFAOYSA-N 0 0 314.069 2.730 10 0 DFAERN COc1cc(I)c(CO)c(C(F)F)c1 ZINC000575670461 430090930 /nfs/dbraw/zinc/09/09/30/430090930.db2.gz GVWYXQNUTYGKPG-UHFFFAOYSA-N 0 0 314.069 2.730 10 0 DFAERN NC(=O)c1c(Cl)cc(Br)cc1OC(F)F ZINC000575676480 430091782 /nfs/dbraw/zinc/09/17/82/430091782.db2.gz JOALFUZIIUYRIJ-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN COc1cc(O)c(C(F)F)cc1I ZINC000575669739 430091908 /nfs/dbraw/zinc/09/19/08/430091908.db2.gz MGJXBEVPIQXDNE-UHFFFAOYSA-N 0 0 300.042 2.943 10 0 DFAERN CCOc1cc(CC)c(I)c(CO)c1 ZINC000575694107 430092205 /nfs/dbraw/zinc/09/22/05/430092205.db2.gz BUKAUBPQTBEZHB-UHFFFAOYSA-N 0 0 306.143 2.745 10 0 DFAERN NC(=O)c1cc(Cl)cc(I)c1Cl ZINC000575694906 430093255 /nfs/dbraw/zinc/09/32/55/430093255.db2.gz MWUVHQKFJBYVDC-UHFFFAOYSA-N 0 0 315.925 2.697 10 0 DFAERN CCOC(=O)c1cc(I)cc(C)c1OC ZINC000575705604 430095946 /nfs/dbraw/zinc/09/59/46/430095946.db2.gz ILYXVCNKNKEFCE-UHFFFAOYSA-N 0 0 320.126 2.785 10 0 DFAERN CCOc1cc(N)c(OCC)c(I)c1 ZINC000575721459 430096486 /nfs/dbraw/zinc/09/64/86/430096486.db2.gz LXKXFEDUAIYLHM-UHFFFAOYSA-N 0 0 307.131 2.671 10 0 DFAERN Nc1ccc(F)c(Br)c1I ZINC000575722892 430097030 /nfs/dbraw/zinc/09/70/30/430097030.db2.gz ODWQBNJNANLRGI-UHFFFAOYSA-N 0 0 315.911 2.775 10 0 DFAERN CCOC(=O)Cc1cc(N)c(C(F)(F)F)cc1OC(F)F ZINC000575723738 430097095 /nfs/dbraw/zinc/09/70/95/430097095.db2.gz FDQQSDYUOSTHRO-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN COC(=O)c1c(Cl)cc(F)cc1I ZINC000575712186 430097318 /nfs/dbraw/zinc/09/73/18/430097318.db2.gz FTEBZPYOGZNIMU-UHFFFAOYSA-N 0 0 314.481 2.870 10 0 DFAERN Nc1cc(Br)c(F)c(I)c1 ZINC000575722460 430097447 /nfs/dbraw/zinc/09/74/47/430097447.db2.gz LTBKPVLRZJWPBV-UHFFFAOYSA-N 0 0 315.911 2.775 10 0 DFAERN COC(=O)c1cc(F)cc(I)c1Cl ZINC000575712147 430097624 /nfs/dbraw/zinc/09/76/24/430097624.db2.gz CXBKWGQOOSBFBM-UHFFFAOYSA-N 0 0 314.481 2.870 10 0 DFAERN Nc1c(I)ccc(O)c1C(F)(F)F ZINC000575727193 430097650 /nfs/dbraw/zinc/09/76/50/430097650.db2.gz BMCXICPEUILVTM-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN COC(=O)Cc1cc(N)cc(Br)c1Br ZINC000575729809 430098020 /nfs/dbraw/zinc/09/80/20/430098020.db2.gz NBLUCFRZBHDQEG-UHFFFAOYSA-N 0 0 322.984 2.509 10 0 DFAERN COC(=O)Cc1c(Br)cc(N)cc1Br ZINC000575729664 430098168 /nfs/dbraw/zinc/09/81/68/430098168.db2.gz LEFXLNSLUJPKNI-UHFFFAOYSA-N 0 0 322.984 2.509 10 0 DFAERN COC(=O)c1cc(OC(F)(F)F)c(OC(F)F)cc1N ZINC000575728739 430098263 /nfs/dbraw/zinc/09/82/63/430098263.db2.gz HDNVKEOPCLBORB-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN Nc1cc(C(F)(F)F)c(I)cc1O ZINC000575728517 430098555 /nfs/dbraw/zinc/09/85/55/430098555.db2.gz QOGRYANTGANIFE-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN COC(=O)c1ccc(N)c(OC(F)F)c1OC(F)(F)F ZINC000575730868 430098740 /nfs/dbraw/zinc/09/87/40/430098740.db2.gz WZHUASWONCKUQI-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN COC(=O)c1ccc(OC(F)(F)F)c(OC(F)F)c1N ZINC000575728245 430098770 /nfs/dbraw/zinc/09/87/70/430098770.db2.gz FJIWHZVBVNVRGQ-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN COC(=O)c1cc(OC(F)F)c(OC(F)(F)F)cc1N ZINC000575728158 430098934 /nfs/dbraw/zinc/09/89/34/430098934.db2.gz CGOIHNZBXSFJAB-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN O=C(c1ccc(N2CCOCC2)cc1)C(F)(F)C(F)(F)F ZINC000575242693 430056803 /nfs/dbraw/zinc/05/68/03/430056803.db2.gz FLOKOVNYBXLFCH-UHFFFAOYSA-N 0 0 309.234 2.904 10 0 DFAERN CCN1c2ccccc2[C@@H]2C(=O)CN(C(=O)c3ccccc3)C[C@@H]21 ZINC000575310417 430076471 /nfs/dbraw/zinc/07/64/71/430076471.db2.gz UGRJZYVPTNWMGJ-HKUYNNGSSA-N 0 0 320.392 2.704 10 0 DFAERN O=C(Cc1cccnc1)N1CC[C@@H](CCOc2ccccc2)C1 ZINC000575315016 430078786 /nfs/dbraw/zinc/07/87/86/430078786.db2.gz UTWQKMUEDRTWAT-INIZCTEOSA-N 0 0 310.397 2.942 10 0 DFAERN CC(=O)N1CCC(C(=O)c2c(F)c(F)c(F)c(F)c2F)CC1 ZINC000575358669 430078887 /nfs/dbraw/zinc/07/88/87/430078887.db2.gz MQQFHOYQJGYKDZ-UHFFFAOYSA-N 0 0 321.245 2.823 10 0 DFAERN CCOC(=O)c1cc(OC(F)(F)F)cc(Br)n1 ZINC000575373743 430080349 /nfs/dbraw/zinc/08/03/49/430080349.db2.gz RRNXIURILJXGEQ-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN CCOC(=O)c1ccc(OC(F)(F)F)c(Br)n1 ZINC000575373732 430080491 /nfs/dbraw/zinc/08/04/91/430080491.db2.gz PHVUMJRLDAQPPH-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN CCOC(=O)c1c(Br)ccnc1OC(F)(F)F ZINC000575373728 430080512 /nfs/dbraw/zinc/08/05/12/430080512.db2.gz NVPODERTQWHOCY-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN FC(F)(F)CNc1ccc(I)cn1 ZINC000575559887 430084970 /nfs/dbraw/zinc/08/49/70/430084970.db2.gz QEPQPFWRCIZJBF-UHFFFAOYSA-N 0 0 302.037 2.660 10 0 DFAERN COC(=O)c1cc(OC(F)(F)F)c(N)cc1C(F)(F)F ZINC000575638320 430087145 /nfs/dbraw/zinc/08/71/45/430087145.db2.gz RORXATBWKDPUQN-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN CCOc1cc(C#N)c(I)cc1OC ZINC000575644470 430087421 /nfs/dbraw/zinc/08/74/21/430087421.db2.gz GHSIZBHFFRUMAT-UHFFFAOYSA-N 0 0 303.099 2.570 10 0 DFAERN N#Cc1c(I)cc(C(F)F)cc1C=O ZINC000575644472 430087504 /nfs/dbraw/zinc/08/75/04/430087504.db2.gz YXDSRFPERWPVIX-UHFFFAOYSA-N 0 0 307.037 2.913 10 0 DFAERN N#Cc1cc(I)cc(C(F)F)c1C=O ZINC000575642678 430087595 /nfs/dbraw/zinc/08/75/95/430087595.db2.gz HCVWCVXYUNFZCR-UHFFFAOYSA-N 0 0 307.037 2.913 10 0 DFAERN COc1ccc2c(c1)[C@]1(CCN(C(=O)OC(C)(C)C)C1)C(=O)N2 ZINC000238400453 277993559 /nfs/dbraw/zinc/99/35/59/277993559.db2.gz QKPCHLIOABLWHW-QGZVFWFLSA-N 0 0 318.373 2.526 10 0 DFAERN C[C@@H]1CN(C(=O)c2cc(N)c(Cl)cc2Cl)C[C@@H](C)O1 ZINC000226300978 288019177 /nfs/dbraw/zinc/01/91/77/288019177.db2.gz RLECMLGFTSMHLM-HTQZYQBOSA-N 0 0 303.189 2.825 10 0 DFAERN CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)c1ccccc1O2 ZINC000019045449 278383591 /nfs/dbraw/zinc/38/35/91/278383591.db2.gz PELFZYAIPYUCGS-UHFFFAOYSA-N 0 0 318.373 2.536 10 0 DFAERN Cc1ccc(C2=N/C(=C/c3ccc4c(c3)OCO4)C(=O)N2)cc1 ZINC000003173830 280801137 /nfs/dbraw/zinc/80/11/37/280801137.db2.gz QJFSIKWLBQATBN-RIYZIHGNSA-N 0 0 306.321 2.641 10 0 DFAERN N[C@@H](c1ccc(I)c(F)c1)C(F)(F)F ZINC000072196105 295296092 /nfs/dbraw/zinc/29/60/92/295296092.db2.gz WVKFXXNMOBQGMN-ZETCQYMHSA-N 0 0 319.039 2.992 10 0 DFAERN COc1ccccc1CN1C[C@@H]2C[C@H]1C(=O)Nc1ccccc1O2 ZINC000225479812 295362672 /nfs/dbraw/zinc/36/26/72/295362672.db2.gz FPDOAJDEKSSKOR-HOCLYGCPSA-N 0 0 324.380 2.669 10 0 DFAERN Nc1cccc2c1CCCN2C(=O)[C@@H]1OCCc2ccccc21 ZINC000238051561 295363596 /nfs/dbraw/zinc/36/35/96/295363596.db2.gz UWPUEMIEYPSGAO-GOSISDBHSA-N 0 0 308.381 2.862 10 0 DFAERN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C[C@H](O)C2=O ZINC000059789317 300874528 /nfs/dbraw/zinc/87/45/28/300874528.db2.gz QQIVKFZWLZJXJT-BNSUEQOYSA-N 0 0 304.430 2.850 10 0 DFAERN CCc1[nH]c(=O)c(C(=O)N[C@H](C)CC)cc1Br ZINC000584633281 337377476 /nfs/dbraw/zinc/37/74/76/337377476.db2.gz YWTVEAFCSBFXRW-SSDOTTSWSA-N 0 0 301.184 2.640 10 0 DFAERN CCCNC(=O)c1nc2cccnn2c1-c1cncc(Cl)c1 ZINC000584606045 337371672 /nfs/dbraw/zinc/37/16/72/337371672.db2.gz XXRCLGJTXPMSDT-UHFFFAOYSA-N 0 0 315.764 2.585 10 0 DFAERN CCOc1ncc(-c2cc(N)cnc2C)cc1C1(CF)COC1 ZINC000584613233 337372505 /nfs/dbraw/zinc/37/25/05/337372505.db2.gz RGQOADCUIOYDBW-UHFFFAOYSA-N 0 0 317.364 2.670 10 0 DFAERN COc1cc(N2CCC3(CC2)OCCO3)cc(F)c1Cl ZINC000584615486 337372753 /nfs/dbraw/zinc/37/27/53/337372753.db2.gz JVPGBLYACFLXKI-UHFFFAOYSA-N 0 0 301.745 2.831 10 0 DFAERN COC(=O)[C@@H](CC(c1ccccc1)c1ccccc1)NC(C)=O ZINC000584594562 337373879 /nfs/dbraw/zinc/37/38/79/337373879.db2.gz GNGCTBDGSVFPCA-GOSISDBHSA-N 0 0 311.381 2.886 10 0 DFAERN COc1ccc([C@@H](O)c2cc(OC)c(OC)c(OC)c2)cc1O ZINC000584596177 337374053 /nfs/dbraw/zinc/37/40/53/337374053.db2.gz WXRDVGDJKAQJJA-MRXNPFEDSA-N 0 0 320.341 2.508 10 0 DFAERN Nc1ncc(Br)cc1-c1nc(CC(F)(F)F)no1 ZINC000584628931 337376430 /nfs/dbraw/zinc/37/64/30/337376430.db2.gz ZVNFTSRZDYMPNQ-UHFFFAOYSA-N 0 0 323.072 2.581 10 0 DFAERN CCCNC(=O)c1cc(Br)c(CCC)[nH]c1=O ZINC000584632235 337377144 /nfs/dbraw/zinc/37/71/44/337377144.db2.gz GPSMVLPOTXUIJP-UHFFFAOYSA-N 0 0 301.184 2.642 10 0 DFAERN CCOC(=O)CC[C@H](O)c1cnc(-c2ccccc2)c(N)c1 ZINC000584633359 337377501 /nfs/dbraw/zinc/37/75/01/337377501.db2.gz GEKTZOPWJHJHIH-HNNXBMFYSA-N 0 0 300.358 2.708 10 0 DFAERN Cc1cc(N)cnc1N1CCC(OC(=O)c2ccccc2)CC1 ZINC000584645441 337380331 /nfs/dbraw/zinc/38/03/31/337380331.db2.gz LVSPVLODUYXPOY-UHFFFAOYSA-N 0 0 311.385 2.798 10 0 DFAERN C[C@@H]1C[C@H](C(=O)N2CCC[C@H](c3nccs3)C2)CC(=O)N1 ZINC000329342711 533765358 /nfs/dbraw/zinc/76/53/58/533765358.db2.gz PTAQJKUROAKJCL-WOPDTQHZSA-N 0 0 307.419 2.604 10 0 DFAERN Cc1nc(CN(C)c2ncnc3c2ncn3C2CC2)cs1 ZINC000330253401 534348282 /nfs/dbraw/zinc/34/82/82/534348282.db2.gz AOLRSKFZFQEBTF-UHFFFAOYSA-N 0 0 300.391 2.563 10 0 DFAERN Cc1noc([C@@H]2CCN(C(=O)c3cc(C)c4ccccc4n3)C2)n1 ZINC000329049809 534458251 /nfs/dbraw/zinc/45/82/51/534458251.db2.gz KLVYPVODBBGABU-CYBMUJFWSA-N 0 0 322.368 2.864 10 0 DFAERN CCOC(=O)CCNc1ncnc2c(-c3ccccc3)c[nH]c21 ZINC000073737728 520691600 /nfs/dbraw/zinc/69/16/00/520691600.db2.gz ACFVVMNOVRLGJS-UHFFFAOYSA-N 0 0 310.357 2.990 10 0 DFAERN Cc1oc2nc(CN3CCO[C@@H]4CCCC[C@H]43)nc(N)c2c1C ZINC000328623231 534557923 /nfs/dbraw/zinc/55/79/23/534557923.db2.gz YRFHSIYNKURKNW-CHWSQXEVSA-N 0 0 316.405 2.565 10 0 DFAERN O=C1CN(C2CCCC2)C(=O)N1Cc1nc2ccc(F)cc2o1 ZINC000155611785 527000323 /nfs/dbraw/zinc/00/03/23/527000323.db2.gz MTSRRFUDASSLLA-UHFFFAOYSA-N 0 0 317.320 2.674 10 0 DFAERN C/C(=C/C(=O)N1CC(n2nc(C)nc2C)C1)c1cccc(F)c1 ZINC000328589786 527497365 /nfs/dbraw/zinc/49/73/65/527497365.db2.gz CMTNEKCYUAWHKE-XFFZJAGNSA-N 0 0 314.364 2.521 10 0 DFAERN CC1(CCS(=O)(=O)N[C@H]2CCOC3(CCCC3)C2)CC1 ZINC000329854664 527927653 /nfs/dbraw/zinc/92/76/53/527927653.db2.gz SUMQXEFGKWKBCD-ZDUSSCGKSA-N 0 0 301.452 2.588 10 0 DFAERN CC(C)N1CCO[C@H](c2noc([C@@H](C)N3CCCCCC3)n2)C1 ZINC000328601102 529055814 /nfs/dbraw/zinc/05/58/14/529055814.db2.gz DYGWPGMFEIIYIC-CABCVRRESA-N 0 0 322.453 2.788 10 0 DFAERN CCCCS(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000013947151 535335325 /nfs/dbraw/zinc/33/53/25/535335325.db2.gz OLVVCDKUZQIYFF-UHFFFAOYSA-N 0 0 316.854 2.592 10 0 DFAERN COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(OC)c1 ZINC000014811612 560099096 /nfs/dbraw/zinc/09/90/96/560099096.db2.gz JOVYBWHPTQRVNZ-AWEZNQCLSA-N 0 0 300.310 2.768 10 0 endogenous,in-man DFAERN C[C@H](C[NH2+]C1CCC(C(=O)[O-])CC1)N(C)Cc1ccccc1 ZINC000390580682 598105400 /nfs/dbraw/zinc/10/54/00/598105400.db2.gz IPQLJQUPUMTGLV-ODIFPOPNSA-N 0 0 304.434 2.740 10 0 DFAERN C/C(=C\CN1CC[C@H](C)[N@@H+](Cc2ccccc2)CC1)C(=O)[O-] ZINC000382590173 601178255 /nfs/dbraw/zinc/17/82/55/601178255.db2.gz ZHLBDXCPJTZRQO-AHQMPEJBSA-N 0 0 302.418 2.614 10 0 DFAERN CN(Cc1ccccc1)C(=O)c1cc(=O)n(C)c2ccccc12 ZINC000074715042 185011531 /nfs/dbraw/zinc/01/15/31/185011531.db2.gz GVZARJIJJSXMQM-UHFFFAOYSA-N 0 0 306.365 2.811 10 0 DFAERN CC(=O)N1N=C(c2cc(O)cc(O)c2)C[C@@H]1c1cccc(O)c1 ZINC000095589254 185381942 /nfs/dbraw/zinc/38/19/42/185381942.db2.gz NPKPENKEXVSABO-QGZVFWFLSA-N 0 0 312.325 2.501 10 0 DFAERN FC(F)(F)c1cc(NCCCn2ccnc2)nc(Cl)n1 ZINC000082501792 185187368 /nfs/dbraw/zinc/18/73/68/185187368.db2.gz MNVYKCQNDUMRHL-UHFFFAOYSA-N 0 0 305.691 2.848 10 0 DFAERN Fc1cc(I)ncc1OC(F)(F)F ZINC000218283909 398346148 /nfs/dbraw/zinc/34/61/48/398346148.db2.gz UPLGOVOEPYPQCG-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN S=c1[nH]c2cc(Cl)c(I)nc2[nH]1 ZINC000220022120 398347089 /nfs/dbraw/zinc/34/70/89/398347089.db2.gz CBZVSZPJXMKZDB-UHFFFAOYSA-N 0 0 311.535 2.878 10 0 DFAERN COC(=O)Cc1c(C)cc(Cl)cc1I ZINC000225235106 398348379 /nfs/dbraw/zinc/34/83/79/398348379.db2.gz QETKHJFGXFEUII-UHFFFAOYSA-N 0 0 324.545 2.969 10 0 DFAERN C[C@@H](c1nc(Cc2ccc(F)cc2)no1)N1CCOC[C@H](C)C1 ZINC000328662555 231293967 /nfs/dbraw/zinc/29/39/67/231293967.db2.gz ATSYJNAUZQZLOQ-OLZOCXBDSA-N 0 0 319.380 2.829 10 0 DFAERN O=C(C[C@H]1CCCCC(=O)N1)N1CCCC[C@@H]1c1ncc[nH]1 ZINC000328666678 231297013 /nfs/dbraw/zinc/29/70/13/231297013.db2.gz KMNBWZUBWDPUPO-CHWSQXEVSA-N 0 0 304.394 2.753 10 0 DFAERN NC(=S)Nc1ccc(Cl)cc1I ZINC000230278154 398356384 /nfs/dbraw/zinc/35/63/84/398356384.db2.gz FXABFMQBWOGYEE-UHFFFAOYSA-N 0 0 312.563 2.600 10 0 DFAERN O=C(C[C@H]1CCCCC(=O)N1)N1CC[C@@H](Nc2ccccc2)C1 ZINC000328677466 231303720 /nfs/dbraw/zinc/30/37/20/231303720.db2.gz SEIAXVIGYGYILK-HZPDHXFCSA-N 0 0 315.417 2.989 10 0 DFAERN C[C@@H]1N(C(=O)C[C@@H]2CCCCC(=O)N2)CCC12CCOCC2 ZINC000328676205 231303874 /nfs/dbraw/zinc/30/38/74/231303874.db2.gz RMSZJNWKACBXRS-KBPBESRZSA-N 0 0 308.422 2.693 10 0 DFAERN CC(C)(C)OC(=O)C(O)=CC(=O)c1cc(F)c(F)c(F)c1 ZINC000226260881 398350905 /nfs/dbraw/zinc/35/09/05/398350905.db2.gz FTMHPUUOCBTVRT-UHFFFAOYSA-N 0 0 302.248 2.588 10 0 DFAERN O=C1C[C@@H](c2cc(Br)c(Br)s2)N1 ZINC000227975193 398353493 /nfs/dbraw/zinc/35/34/93/398353493.db2.gz HWLQKODULWTORP-BYPYZUCNSA-N 0 0 310.998 2.834 10 0 DFAERN Cc1cnn([C@@H]2CCCN(C(=O)C[C@@H]3CCCCNC3=O)C2)c1 ZINC000328793564 231346492 /nfs/dbraw/zinc/34/64/92/231346492.db2.gz RZTKRKGJUKLWMK-LSDHHAIUSA-N 0 0 318.421 2.502 10 0 DFAERN COC[C@H](O)c1ccc(Br)cc1Br ZINC000234710931 398359972 /nfs/dbraw/zinc/35/99/72/398359972.db2.gz JESZBERPSWFOBE-VIFPVBQESA-N 0 0 309.985 2.891 10 0 DFAERN O=C(C[C@H]1CCCCNC1=O)N1CCC[C@@H](c2nccs2)C1 ZINC000328771047 231336383 /nfs/dbraw/zinc/33/63/83/231336383.db2.gz JGWPRLSKSMJBBJ-CHWSQXEVSA-N 0 0 321.446 2.996 10 0 DFAERN C[C@H](CCC[C@@H](C)C(=O)[O-])NC(=O)CCC(C)(C)CC[NH3+] ZINC000087704384 185230791 /nfs/dbraw/zinc/23/07/91/185230791.db2.gz YRGGOZLATZBUIP-CHWSQXEVSA-N 0 0 300.443 2.537 10 0 DFAERN Fc1nc(I)ccc1OC(F)(F)F ZINC000238592726 398378221 /nfs/dbraw/zinc/37/82/21/398378221.db2.gz PQLUTHLDUVTAPQ-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN Cc1cc(I)nc(OC(F)(F)F)c1 ZINC000238550308 398378242 /nfs/dbraw/zinc/37/82/42/398378242.db2.gz RPVUEKQELQKXRP-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN Cc1cnc(OC(F)(F)F)cc1I ZINC000238536399 398378452 /nfs/dbraw/zinc/37/84/52/398378452.db2.gz FMRDUYZHFGDGBF-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN C[C@@H]1N(C(=O)C[C@@H]2CCCCNC2=O)CCC12CCOCC2 ZINC000329378550 231514635 /nfs/dbraw/zinc/51/46/35/231514635.db2.gz MQPIDEGSCURSQZ-KBPBESRZSA-N 0 0 308.422 2.551 10 0 DFAERN COC[C@H](C)Oc1cc(O)cc(C(=O)Nc2nccs2)c1 ZINC000090515118 185299905 /nfs/dbraw/zinc/29/99/05/185299905.db2.gz YLOAWHJBUZAACA-VIFPVBQESA-N 0 0 308.359 2.515 10 0 DFAERN CCOc1cc(C(N)=O)ccc1Nc1ncnc2sccc21 ZINC000090472065 185298191 /nfs/dbraw/zinc/29/81/91/185298191.db2.gz ZPCMLVNSITUEEA-UHFFFAOYSA-N 0 0 314.370 2.933 10 0 DFAERN Nc1nc2nc[nH]c2c(OCc2ccccc2C(F)(F)F)n1 ZINC000090602174 185306135 /nfs/dbraw/zinc/30/61/35/185306135.db2.gz VFLGMZQKMKVTLJ-UHFFFAOYSA-N 0 0 309.251 2.533 10 0 DFAERN Cn1ccnc1C[C@H]1CCCN(C(=O)c2cccnc2C2CC2)C1 ZINC000329553918 231558839 /nfs/dbraw/zinc/55/88/39/231558839.db2.gz KFPCLIYFVVZZRR-CQSZACIVSA-N 0 0 324.428 2.787 10 0 DFAERN O=c1c2cc(Br)ccc2nnn1-c1ccccc1F ZINC000090549842 185302438 /nfs/dbraw/zinc/30/24/38/185302438.db2.gz MWAXXRYEPYUKFI-UHFFFAOYSA-N 0 0 320.121 2.682 10 0 DFAERN O=C(NCc1ccc(CO)cc1)c1ccc(N2CCCC2)cc1 ZINC000090727884 185311334 /nfs/dbraw/zinc/31/13/34/185311334.db2.gz PRCJHBWEKQSLOK-UHFFFAOYSA-N 0 0 310.397 2.709 10 0 DFAERN O=C(NCc1ccccn1)c1cccc2[nH]c(-c3cc[nH]n3)cc21 ZINC000090624114 185307149 /nfs/dbraw/zinc/30/71/49/185307149.db2.gz LUXGVTBKEPMALH-UHFFFAOYSA-N 0 0 317.352 2.883 10 0 DFAERN COc1ccc(C(=O)Nc2cccc(OC(C)=O)c2)c(OC)c1 ZINC000008906640 190632655 /nfs/dbraw/zinc/63/26/55/190632655.db2.gz BKLJPZANVIPGGP-UHFFFAOYSA-N 0 0 315.325 2.881 10 0 DFAERN CCn1nc(C)cc1C(=O)Nc1nnc(-c2cccc(C)c2)o1 ZINC000013699777 190638813 /nfs/dbraw/zinc/63/88/13/190638813.db2.gz BDZIIXYAIGOVOE-UHFFFAOYSA-N 0 0 311.345 2.822 10 0 DFAERN COC(=O)c1cc(COc2cc(OC)ccc2OC)ccc1O ZINC000027406473 398463089 /nfs/dbraw/zinc/46/30/89/398463089.db2.gz XIHOKNLBBUFWCW-UHFFFAOYSA-N 0 0 318.325 2.775 10 0 DFAERN CSC[C@@H](C)c1nnc(I)s1 ZINC000300748731 398493502 /nfs/dbraw/zinc/49/35/02/398493502.db2.gz FFIZTFZRNDQKNY-SCSAIBSYSA-N 0 0 300.190 2.609 10 0 DFAERN Cc1cc(=O)c2ccc(F)c(I)c2[nH]1 ZINC000300900582 398493732 /nfs/dbraw/zinc/49/37/32/398493732.db2.gz CTPWWTJRUHWLMY-UHFFFAOYSA-N 0 0 303.074 2.993 10 0 DFAERN CSC[C@H](C)c1nnc(I)s1 ZINC000300748729 398493796 /nfs/dbraw/zinc/49/37/96/398493796.db2.gz FFIZTFZRNDQKNY-BYPYZUCNSA-N 0 0 300.190 2.609 10 0 DFAERN O[C@H](CC1OCCO1)c1c(Cl)cccc1Br ZINC000304331230 398502664 /nfs/dbraw/zinc/50/26/64/398502664.db2.gz UISAYWGPRRFYQZ-SECBINFHSA-N 0 0 307.571 2.899 10 0 DFAERN Brc1cc(Br)nc(-c2csnn2)n1 ZINC000306281091 398507908 /nfs/dbraw/zinc/50/79/08/398507908.db2.gz GWCVTPIASQCOAM-UHFFFAOYSA-N 0 0 321.985 2.520 10 0 DFAERN NC(=O)c1c(F)cc(Br)c(Br)c1F ZINC000306627769 398508641 /nfs/dbraw/zinc/50/86/41/398508641.db2.gz JACWFHBCBLBKSM-UHFFFAOYSA-N 0 0 314.911 2.589 10 0 DFAERN O=C(C[C@@H]1CCOC1)c1sccc1I ZINC000306591652 398508676 /nfs/dbraw/zinc/50/86/76/398508676.db2.gz VTEOTXDGURXKAA-ZETCQYMHSA-N 0 0 322.167 2.962 10 0 DFAERN Nc1ccc(OC(F)(F)F)c(I)c1F ZINC000306552258 398508690 /nfs/dbraw/zinc/50/86/90/398508690.db2.gz KDTSXIOHDPLUIO-UHFFFAOYSA-N 0 0 321.011 2.911 10 0 DFAERN CO[C@H]1CCCC[C@H]1n1ccc(I)n1 ZINC000306596631 398508937 /nfs/dbraw/zinc/50/89/37/398508937.db2.gz MYJZNIABAGLNNQ-BDAKNGLRSA-N 0 0 306.147 2.618 10 0 DFAERN FC1(F)CCC[C@H]1c1nnc(I)o1 ZINC000307427540 398511585 /nfs/dbraw/zinc/51/15/85/398511585.db2.gz YYSLIRIXHHSQOA-BYPYZUCNSA-N 0 0 300.046 2.577 10 0 DFAERN CCCN1CC(Nc2c(Br)cccc2C#N)=CC1=O ZINC000038691569 398556827 /nfs/dbraw/zinc/55/68/27/398556827.db2.gz GIYUPYYBFMPGKZ-UHFFFAOYSA-N 0 0 320.190 2.869 10 0 DFAERN CS(=O)(=O)Nc1cc2c(cc1Oc1cccnc1)CCC2 ZINC000039343728 398558841 /nfs/dbraw/zinc/55/88/41/398558841.db2.gz MVFOWOISSRCETI-UHFFFAOYSA-N 0 0 304.371 2.734 10 0 DFAERN CCOC(=O)CN(C)c1c(Cl)cc(CCO)cc1Cl ZINC000039047093 398557969 /nfs/dbraw/zinc/55/79/69/398557969.db2.gz VHJZROLVYSHOPK-UHFFFAOYSA-N 0 0 306.189 2.528 10 0 DFAERN CO[C@H]1CCC[C@@H](n2cc(I)cn2)C1 ZINC000070679648 398595154 /nfs/dbraw/zinc/59/51/54/398595154.db2.gz ALUURPPSJAQZLV-ZJUUUORDSA-N 0 0 306.147 2.618 10 0 DFAERN CO[C@H]1CCC[C@H](n2cc(I)cn2)C1 ZINC000070679645 398595306 /nfs/dbraw/zinc/59/53/06/398595306.db2.gz ALUURPPSJAQZLV-UWVGGRQHSA-N 0 0 306.147 2.618 10 0 DFAERN CC[C@@H]1CC[C@H](n2ncc(I)c2N)C1 ZINC000070763176 398598151 /nfs/dbraw/zinc/59/81/51/398598151.db2.gz JMPWNFZAHHVLLW-SFYZADRCSA-N 0 0 305.163 2.821 10 0 DFAERN COc1cc2c(cc1CC/C=C/C(=O)N1CCCC1)OCO2 ZINC000146755695 186038291 /nfs/dbraw/zinc/03/82/91/186038291.db2.gz SXMGPVCNUOXFBE-XVNBXDOJSA-N 0 0 303.358 2.535 10 0 DFAERN COC(=O)[C@@H](CC1CCCC1)c1ccc(S(C)(=O)=O)cc1 ZINC000072266925 191089439 /nfs/dbraw/zinc/08/94/39/191089439.db2.gz JZGAQEVYHMXQQF-HNNXBMFYSA-N 0 0 310.415 2.927 10 0 DFAERN CC(C)(C)CC(=O)NCC1CCN(C(=O)NC(C)(C)C)CC1 ZINC000043978047 398634155 /nfs/dbraw/zinc/63/41/55/398634155.db2.gz PFQRSTPDODDVDR-UHFFFAOYSA-N 0 0 311.470 2.759 10 0 DFAERN CC(C)N(C(=O)c1nc(-c2cnccn2)no1)C1CCCCC1 ZINC000044121495 398636925 /nfs/dbraw/zinc/63/69/25/398636925.db2.gz GSNCUTWBCYIGDD-UHFFFAOYSA-N 0 0 315.377 2.710 10 0 DFAERN O=C(Cc1ccc(NC(=O)C2CCC2)cc1)NCC(F)(F)F ZINC000044035152 398636066 /nfs/dbraw/zinc/63/60/66/398636066.db2.gz IOUMYQVKJHCHGS-UHFFFAOYSA-N 0 0 314.307 2.646 10 0 DFAERN COc1cc(C)c(C)cc1S(=O)(=O)N[C@H](C)Cc1ccco1 ZINC000044444040 398643624 /nfs/dbraw/zinc/64/36/24/398643624.db2.gz UJSVXSYVBIBWNQ-CYBMUJFWSA-N 0 0 323.414 2.815 10 0 DFAERN CCOc1ccccc1S(=O)(=O)N[C@@H](C)Cc1ccco1 ZINC000044444019 398643745 /nfs/dbraw/zinc/64/37/45/398643745.db2.gz MIURTLZNDJCDML-LBPRGKRZSA-N 0 0 309.387 2.588 10 0 DFAERN O=C1Nc2cccc(Br)c2[C@@]1(O)c1ccccc1 ZINC000044713075 398652930 /nfs/dbraw/zinc/65/29/30/398652930.db2.gz VLYWSOILLYMIQM-AWEZNQCLSA-N 0 0 304.143 2.637 10 0 DFAERN COc1ccc2c(cc(C)n2S(=O)(=O)c2ccccc2)n1 ZINC000095920147 398657216 /nfs/dbraw/zinc/65/72/16/398657216.db2.gz RBNHTTWKPFPCQV-UHFFFAOYSA-N 0 0 302.355 2.590 10 0 DFAERN N#Cc1cc(Cl)c2ccn(S(=O)(=O)c3ccccc3)c2n1 ZINC000095919994 398657786 /nfs/dbraw/zinc/65/77/86/398657786.db2.gz FAWBHBIMPYNGHW-UHFFFAOYSA-N 0 0 317.757 2.798 10 0 DFAERN CC(C)CCNC(=O)c1ccc(-c2ccc(F)cc2)[nH]c1=O ZINC000072450969 191170268 /nfs/dbraw/zinc/17/02/68/191170268.db2.gz BEOVLLPOEZZSFV-UHFFFAOYSA-N 0 0 302.349 2.957 10 0 DFAERN Cc1nc2nc(C)c3c(ccn(-c4ccc(C)cc4C)c3=O)n2n1 ZINC000072449494 191170378 /nfs/dbraw/zinc/17/03/78/191170378.db2.gz LJCPBFICNOBREP-UHFFFAOYSA-N 0 0 319.368 2.662 10 0 DFAERN COC(=O)c1c(C)nc(C)c2c1ccn(CCC(C)C)c2=O ZINC000072452086 191171829 /nfs/dbraw/zinc/17/18/29/191171829.db2.gz HANKOEGXHIDILP-UHFFFAOYSA-N 0 0 302.374 2.846 10 0 DFAERN CCCn1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O ZINC000072465561 191173768 /nfs/dbraw/zinc/17/37/68/191173768.db2.gz FWGJAZIVTLVKDQ-UHFFFAOYSA-N 0 0 311.389 2.897 10 0 DFAERN Cc1nc2n(n1)CC(C(=O)Nc1ccccc1Cl)=C(C)N2 ZINC000072466245 191173935 /nfs/dbraw/zinc/17/39/35/191173935.db2.gz ZWZDNMPHPBXIBF-UHFFFAOYSA-N 0 0 303.753 2.578 10 0 DFAERN Cc1nc(N2CCC(C)CC2)ncc1C(=O)NCCC(C)C ZINC000072466473 191174551 /nfs/dbraw/zinc/17/45/51/191174551.db2.gz QOJIKRUSGZTOCS-UHFFFAOYSA-N 0 0 304.438 2.797 10 0 DFAERN O=c1c2cnc3nc(C4CCCCC4)nn3c2ccn1C1CC1 ZINC000072465571 191174607 /nfs/dbraw/zinc/17/46/07/191174607.db2.gz WVDSGWQISVKUAU-UHFFFAOYSA-N 0 0 309.373 2.822 10 0 DFAERN Cc1nn(C)c2ncc3c(c12)C(=O)N(c1ccc(C)cc1F)C3=O ZINC000072467939 191176175 /nfs/dbraw/zinc/17/61/75/191176175.db2.gz LTYAHHPLNOEQRR-UHFFFAOYSA-N 0 0 324.315 2.525 10 0 DFAERN Cc1ccc(NC(=O)NCc2n[nH]c(=O)c3ccccc23)cc1 ZINC000004317503 181097261 /nfs/dbraw/zinc/09/72/61/181097261.db2.gz BVHSHAALGBAPHL-UHFFFAOYSA-N 0 0 308.341 2.553 10 0 DFAERN CCc1ccc(CCN2CCC3(CCC(O)CC3)C2=O)cc1 ZINC000112926608 398737799 /nfs/dbraw/zinc/73/77/99/398737799.db2.gz AEOXBFZCRJRSDL-UHFFFAOYSA-N 0 0 301.430 2.945 10 0 DFAERN O=c1[nH]c2ccc(Cl)cc2c(=O)n1Cc1cc(F)cc(F)c1 ZINC000073658190 191338107 /nfs/dbraw/zinc/33/81/07/191338107.db2.gz AAZFUIJGKOJULL-UHFFFAOYSA-N 0 0 322.698 2.670 10 0 DFAERN Clc1cc(I)c(OCC2CC2)nn1 ZINC000113773137 398740962 /nfs/dbraw/zinc/74/09/62/398740962.db2.gz IVDURCNGOUWJDV-UHFFFAOYSA-N 0 0 310.522 2.523 10 0 DFAERN Cn1cccc1[C@@H](O)CNC(=O)C1(c2cccs2)CCCC1 ZINC000075155069 191432164 /nfs/dbraw/zinc/43/21/64/191432164.db2.gz DRCPEIJBDGSZKO-AWEZNQCLSA-N 0 0 318.442 2.748 10 0 DFAERN CCOc1cc(NS(C)(=O)=O)ccc1-c1cnccc1C ZINC000114027659 398743494 /nfs/dbraw/zinc/74/34/94/398743494.db2.gz LINDUDCJSPJLBE-UHFFFAOYSA-N 0 0 306.387 2.827 10 0 DFAERN O=C(Nc1ccccc1)c1ccc(SCc2nnn[n-]2)cc1 ZINC000115662215 398754147 /nfs/dbraw/zinc/75/41/47/398754147.db2.gz HNFKJZOFTOJIGM-UHFFFAOYSA-N 0 0 311.370 2.744 10 0 DFAERN Cc1nnc2ccc(-c3cccc(NC(=O)c4ccco4)c3)nn12 ZINC000005168882 181212413 /nfs/dbraw/zinc/21/24/13/181212413.db2.gz WTUXVGZLJUJSSO-UHFFFAOYSA-N 0 0 319.324 2.945 10 0 DFAERN C[C@H](Sc1nccc(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1 ZINC000005237950 181219509 /nfs/dbraw/zinc/21/95/09/181219509.db2.gz AEGBCLGXIKRLQF-QMMMGPOBSA-N 0 0 309.778 2.543 10 0 DFAERN Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2ccccc2Cl)n1 ZINC000005237944 181219915 /nfs/dbraw/zinc/21/99/15/181219915.db2.gz VZHNFUIPIIRWBG-VIFPVBQESA-N 0 0 323.805 2.851 10 0 DFAERN CCNC(=O)c1c[nH]c2ncc(Oc3ccc4cc[nH]c4c3)nc12 ZINC000115991746 398757343 /nfs/dbraw/zinc/75/73/43/398757343.db2.gz KGKXIHFONCGPNI-UHFFFAOYSA-N 0 0 321.340 2.981 10 0 DFAERN COC(=O)CN(Cc1cc(Cl)cc2c1OCOC2)C(C)C ZINC000049573181 291080779 /nfs/dbraw/zinc/08/07/79/291080779.db2.gz HBHRWRGUNZDRLH-UHFFFAOYSA-N 0 0 313.781 2.590 10 0 DFAERN COc1cc(C(N)=S)cc(Br)c1OC(C)C ZINC000005592459 181261728 /nfs/dbraw/zinc/26/17/28/181261728.db2.gz NLPTWXZTSIHBOX-UHFFFAOYSA-N 0 0 304.209 2.879 10 0 DFAERN N#Cc1ccc(N2C(=O)NC3(CCC3)C2=O)cc1C(F)(F)F ZINC000117064878 398763862 /nfs/dbraw/zinc/76/38/62/398763862.db2.gz WDAARNYIDSNRCC-UHFFFAOYSA-N 0 0 309.247 2.556 10 0 DFAERN CCCOC(=O)N=c1[nH]c2ccc(S(C)(=O)=O)cc2s1 ZINC000005708058 181275133 /nfs/dbraw/zinc/27/51/33/181275133.db2.gz NZRBTXNBEUXSES-UHFFFAOYSA-N 0 0 314.388 2.658 10 0 DFAERN CS(=O)(=O)c1ccccc1-c1nc2cccnc2cc1C=O ZINC000117714709 398766958 /nfs/dbraw/zinc/76/69/58/398766958.db2.gz VKMGGDNNHBNWBS-UHFFFAOYSA-N 0 0 312.350 2.513 10 0 DFAERN Cn1ncc2c1nc(Cl)nc2NCCOc1ccccc1 ZINC000118265743 398768426 /nfs/dbraw/zinc/76/84/26/398768426.db2.gz SLPOWNNUSQLNKL-UHFFFAOYSA-N 0 0 303.753 2.508 10 0 DFAERN Cc1cc(Br)cc([N+](=O)[O-])c1S(=O)(=O)Cl ZINC000130252983 398843790 /nfs/dbraw/zinc/84/37/90/398843790.db2.gz WISVFGDFRPQVNE-UHFFFAOYSA-N 0 0 314.544 2.593 10 0 DFAERN C[C@H](c1cnn(C)c1)N(C)C(=O)NC[C@H]1CCc2ccccc21 ZINC000180352751 199148640 /nfs/dbraw/zinc/14/86/40/199148640.db2.gz GLFFICACIPQYLR-UKRRQHHQSA-N 0 0 312.417 2.853 10 0 DFAERN C[C@H](c1cnn(C)c1)N(C)C(=O)N[C@H]1CCOC2(CCCC2)C1 ZINC000180541703 199173485 /nfs/dbraw/zinc/17/34/85/199173485.db2.gz RKIYROWZEZIGLO-HIFRSBDPSA-N 0 0 320.437 2.614 10 0 DFAERN C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000135618428 398871961 /nfs/dbraw/zinc/87/19/61/398871961.db2.gz OFAZPSYXUKIJIK-QSDKRNRPSA-N 0 0 308.462 2.722 10 0 DFAERN C[C@@H](NC(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000053994461 398887173 /nfs/dbraw/zinc/88/71/73/398887173.db2.gz GZUSCPSZTIZIEP-LBPRGKRZSA-N 0 0 324.336 2.555 10 0 DFAERN O=C(c1ccc(-c2ccnc3[nH]ccc32)cc1)N1CCOCC1 ZINC000140115158 398888266 /nfs/dbraw/zinc/88/82/66/398888266.db2.gz JJPVQJUMLNOOFA-UHFFFAOYSA-N 0 0 307.353 2.702 10 0 DFAERN Cc1c(I)ncn1C(=O)OC(C)(C)C ZINC000140834566 398892711 /nfs/dbraw/zinc/89/27/11/398892711.db2.gz QKWBMBCSZAPKND-UHFFFAOYSA-N 0 0 308.119 2.579 10 0 DFAERN CN(C)C(=O)C1CCN(c2ccc(Br)cc2)CC1 ZINC000143629288 398902289 /nfs/dbraw/zinc/90/22/89/398902289.db2.gz REKDGVPTJBDANP-UHFFFAOYSA-N 0 0 311.223 2.754 10 0 DFAERN Cc1c2cc(C#N)cc(Br)c2n2c1C(=O)NCCC2 ZINC000143770947 398903576 /nfs/dbraw/zinc/90/35/76/398903576.db2.gz KMVQJSLJJQGEHL-UHFFFAOYSA-N 0 0 318.174 2.717 10 0 DFAERN CCNC(=O)Nc1cc2c(CCC(=O)OC)ccc(C)c2cn1 ZINC000150120064 398919948 /nfs/dbraw/zinc/91/99/48/398919948.db2.gz KHKSVBVPEVPNFN-UHFFFAOYSA-N 0 0 315.373 2.790 10 0 DFAERN Nc1cccc2c1CCCN2C(=O)CSCc1ccccn1 ZINC000237870846 202375202 /nfs/dbraw/zinc/37/52/02/202375202.db2.gz UPFLPIIXIVQIPT-UHFFFAOYSA-N 0 0 313.426 2.876 10 0 DFAERN CO[C@@H](n1cncn1)[C@@](C)(O)c1ccc(Cl)cc1Cl ZINC000006067227 181310083 /nfs/dbraw/zinc/31/00/83/181310083.db2.gz ZAIHDCVTOLNXJF-NEPJUHHUSA-N 0 0 302.161 2.638 10 0 in-vitro DFAERN Clc1nnc(-c2ccc(I)cc2)o1 ZINC000157768294 398955509 /nfs/dbraw/zinc/95/55/09/398955509.db2.gz YORLXOWCMRZDQU-UHFFFAOYSA-N 0 0 306.490 2.995 10 0 DFAERN Cc1ccc(C)c(-c2nc(I)no2)c1 ZINC000158613912 398958251 /nfs/dbraw/zinc/95/82/51/398958251.db2.gz RAVNVFCJGWHLQH-UHFFFAOYSA-N 0 0 300.099 2.958 10 0 DFAERN Clc1noc(-c2cccc(I)c2)n1 ZINC000158586303 398958468 /nfs/dbraw/zinc/95/84/68/398958468.db2.gz QBWJVLGQDYMUFY-UHFFFAOYSA-N 0 0 306.490 2.995 10 0 DFAERN Cc1cccc(-c2nc(I)no2)c1C ZINC000158603604 398958494 /nfs/dbraw/zinc/95/84/94/398958494.db2.gz YFXLQMAQFYJHFU-UHFFFAOYSA-N 0 0 300.099 2.958 10 0 DFAERN Clc1cccc(Cc2nc(I)no2)c1 ZINC000158617535 398958588 /nfs/dbraw/zinc/95/85/88/398958588.db2.gz VYTLSEFFXHUGNJ-UHFFFAOYSA-N 0 0 320.517 2.918 10 0 DFAERN CC(C)[C@H](C)CC(=O)Nc1ccc(-c2nnc(C[NH3+])[nH]2)cc1 ZINC000193340588 201033933 /nfs/dbraw/zinc/03/39/33/201033933.db2.gz AEFYJAWRSXAFCL-LLVKDONJSA-N 0 0 301.394 2.551 10 0 DFAERN CC(C)c1csc(CNC(=O)C[C@H](C)N2CCCCC2=O)n1 ZINC000193568008 201076933 /nfs/dbraw/zinc/07/69/33/201076933.db2.gz NOBUEVHLCSQRQS-LBPRGKRZSA-N 0 0 323.462 2.674 10 0 DFAERN C[C@]1(Cc2ccccc2)CCCN1C(=O)c1cnn2ccncc12 ZINC000193843525 201132434 /nfs/dbraw/zinc/13/24/34/201132434.db2.gz WHBUFUBRUSTRND-LJQANCHMSA-N 0 0 320.396 2.967 10 0 DFAERN Cc1cccc(C(=O)NC(=S)Nc2cccc(CO)c2)c1 ZINC000006391251 181336659 /nfs/dbraw/zinc/33/66/59/181336659.db2.gz XQFMYDIAVISRMI-UHFFFAOYSA-N 0 0 300.383 2.614 10 0 DFAERN C[C@]1(c2nnc(I)s2)CCCS1 ZINC000162606148 398983125 /nfs/dbraw/zinc/98/31/25/398983125.db2.gz ZCPQXXMPWOQCIR-SSDOTTSWSA-N 0 0 312.201 2.885 10 0 DFAERN Nc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1 ZINC000098180022 283693165 /nfs/dbraw/zinc/69/31/65/283693165.db2.gz GWSHSFRVJIZQMG-UHFFFAOYSA-N 0 0 316.158 2.730 10 0 DFAERN CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)CC)cc1 ZINC000006440036 181341590 /nfs/dbraw/zinc/34/15/90/181341590.db2.gz XTNSVVXSPLARQF-VXGBXAGGSA-N 0 0 312.435 2.748 10 0 DFAERN CC(C)[C@H]1CCCC[C@@H]1n1nnnc1I ZINC000090766332 192931088 /nfs/dbraw/zinc/93/10/88/192931088.db2.gz JDGXFIXVDPWAEY-BDAKNGLRSA-N 0 0 320.178 2.665 10 0 DFAERN C[C@@H]1C[C@H]1CNc1ccc(N)cc1I ZINC000166727547 398993251 /nfs/dbraw/zinc/99/32/51/398993251.db2.gz IPFJDIZCUCXPSR-SFYZADRCSA-N 0 0 302.159 2.941 10 0 DFAERN C[C@]1(c2nsc(I)n2)CCCCO1 ZINC000166105876 398993381 /nfs/dbraw/zinc/99/33/81/398993381.db2.gz MFHCURXYTRAMOJ-MRVPVSSYSA-N 0 0 310.160 2.558 10 0 DFAERN O=C1CN(Cc2ccccc2)CC(=O)N1c1ccc2[nH]ccc2c1 ZINC000165563655 398992538 /nfs/dbraw/zinc/99/25/38/398992538.db2.gz NEZIXHRAXYEKSC-UHFFFAOYSA-N 0 0 319.364 2.543 10 0 DFAERN C[C@H]1C(c2ccccc2)=[N+]([O-])[C@@](C)(c2ccc(F)cc2)N1O ZINC000165307406 398992587 /nfs/dbraw/zinc/99/25/87/398992587.db2.gz WOUWSNZWXKYVOL-SJCJKPOMSA-N 0 0 301.341 2.983 10 0 DFAERN C[NH2+][C@@H](c1csc(I)c1)C1=CCCO1 ZINC000168443893 398996314 /nfs/dbraw/zinc/99/63/14/398996314.db2.gz BPEMNERTBOKAKW-JTQLQIEISA-N 0 0 321.183 2.917 10 0 DFAERN Cn1c(C(=O)NC2CCCC2)cc2c1c1ccccc1[nH]c2=O ZINC000006771864 181385928 /nfs/dbraw/zinc/38/59/28/181385928.db2.gz RNHXWNMXCYSYPC-UHFFFAOYSA-N 0 0 309.369 2.692 10 0 DFAERN CCCCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](CC(C)C)N2 ZINC000006785380 181388455 /nfs/dbraw/zinc/38/84/55/181388455.db2.gz IBUXADLCKGRNJR-OAHLLOKOSA-N 0 0 303.406 2.995 10 0 DFAERN CC1(CNC(=O)c2ncncc2Cl)Cc2ccccc2C1 ZINC000091802725 193110438 /nfs/dbraw/zinc/11/04/38/193110438.db2.gz GERHDBKCIVDIHZ-UHFFFAOYSA-N 0 0 301.777 2.665 10 0 DFAERN O=C(CN1CCC[C@@H]1/C=C\c1ccccc1)NCc1cccnc1 ZINC000606441963 399071508 /nfs/dbraw/zinc/07/15/08/399071508.db2.gz RPOGXOUOPVLDBJ-OEIFXAAASA-N 0 0 321.424 2.876 10 0 DFAERN CC=CC[C@H]1NC(=O)N([C@@H]2CCOc3c(C)cccc32)C1=O ZINC000606443942 399072097 /nfs/dbraw/zinc/07/20/97/399072097.db2.gz HMKVYMJJSUCRFR-JHZNUDOXSA-N 0 0 300.358 2.705 10 0 DFAERN CSc1ccc(C(=O)Nc2cc3c(cc2N)OCO3)cc1 ZINC000092210107 193173711 /nfs/dbraw/zinc/17/37/11/193173711.db2.gz UHVJYGNFMREQHJ-UHFFFAOYSA-N 0 0 302.355 2.972 10 0 DFAERN CCn1cc(NC(=O)c2ccc(Br)cc2N)cn1 ZINC000094042556 193340969 /nfs/dbraw/zinc/34/09/69/193340969.db2.gz PSEIXHNCZMQTGD-UHFFFAOYSA-N 0 0 309.167 2.500 10 0 DFAERN CN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ncc(F)cn1 ZINC000095075132 193416847 /nfs/dbraw/zinc/41/68/47/193416847.db2.gz UWICVIRBCRCYGQ-LBPRGKRZSA-N 0 0 324.400 2.699 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(C[S@](=O)c2ccncc2)CC1 ZINC000095084334 193418838 /nfs/dbraw/zinc/41/88/38/193418838.db2.gz UPESYQNHMCNKBK-JOCHJYFZSA-N 0 0 324.446 2.836 10 0 DFAERN CC(C)(C)OC(=O)N1CCCC[C@H]1COCc1cnccn1 ZINC000095086691 193419661 /nfs/dbraw/zinc/41/96/61/193419661.db2.gz XXTOLAYKKHVNQO-AWEZNQCLSA-N 0 0 307.394 2.783 10 0 DFAERN Cc1ccnc([S@](=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1 ZINC000095090344 193422213 /nfs/dbraw/zinc/42/22/13/193422213.db2.gz YMYGLDLCSFNWRY-DMZKTXOQSA-N 0 0 324.446 2.897 10 0 DFAERN Cc1cnc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)nc1Cl ZINC000095090428 193422437 /nfs/dbraw/zinc/42/24/37/193422437.db2.gz SHYKTEQTFKCYIP-JTQLQIEISA-N 0 0 312.801 2.542 10 0 DFAERN CCOC(=O)c1ccc(CN2c3ccccc3C(=O)C2=O)cc1 ZINC000007966405 181511579 /nfs/dbraw/zinc/51/15/79/181511579.db2.gz HURIOMXWMUMUSW-UHFFFAOYSA-N 0 0 309.321 2.593 10 0 DFAERN COc1ccc(Nc2nc(C(=O)NC3CC3)cs2)cc1OC ZINC000009240378 181610052 /nfs/dbraw/zinc/61/00/52/181610052.db2.gz PUXPDRCGHXCBKI-UHFFFAOYSA-N 0 0 319.386 2.796 10 0 DFAERN Cc1nn(CCC(C)(C)C)c(N)c1I ZINC000061839625 399165409 /nfs/dbraw/zinc/16/54/09/399165409.db2.gz UIEPNAWSNRHXBR-UHFFFAOYSA-N 0 0 307.179 2.815 10 0 DFAERN CCOc1ccc(C=CC(=O)NC(=S)N2CCCC2)cc1 ZINC000013620869 181869806 /nfs/dbraw/zinc/86/98/06/181869806.db2.gz ICGCYCYGJLJLLD-JXMROGBWSA-N 0 0 304.415 2.595 10 0 DFAERN O=C(NCCN1C(=O)CCc2ccccc21)c1cccc(F)c1 ZINC000013697222 181881219 /nfs/dbraw/zinc/88/12/19/181881219.db2.gz KBCMFIHJHFNUDA-UHFFFAOYSA-N 0 0 312.344 2.535 10 0 DFAERN CCOC(=O)CNC(=S)Nc1ccc(Cl)cc1Cl ZINC000013819839 181901574 /nfs/dbraw/zinc/90/15/74/181901574.db2.gz YDQMGUCZAOXTOU-UHFFFAOYSA-N 0 0 307.202 2.843 10 0 DFAERN Cc1ccc(O)c(NC(=S)NC(=O)c2ccccc2F)c1 ZINC000014037492 181922411 /nfs/dbraw/zinc/92/24/11/181922411.db2.gz FUMFBJHYPUWMGY-UHFFFAOYSA-N 0 0 304.346 2.967 10 0 DFAERN CCC[C@H](C)NC(=O)[C@H]1CC(=O)N(c2cc(C)ccc2C)C1 ZINC000015464520 182004049 /nfs/dbraw/zinc/00/40/49/182004049.db2.gz WVQNWYHYGRBFQG-GJZGRUSLSA-N 0 0 302.418 2.961 10 0 DFAERN COc1ccc2c(c1)C[C@@H](NC(=O)Nc1cccc(F)c1)CO2 ZINC000015820720 182019232 /nfs/dbraw/zinc/01/92/32/182019232.db2.gz MXIVOAVYHMNPRM-CQSZACIVSA-N 0 0 316.332 2.960 10 0 DFAERN CC[C@@H](C(=O)Nc1ccccc1)N1c2ccc(C)cc2C(=O)C1=O ZINC000016891807 182062366 /nfs/dbraw/zinc/06/23/66/182062366.db2.gz ATTLIXOAXHHEIY-HNNXBMFYSA-N 0 0 322.364 2.942 10 0 DFAERN O=C1c2ccccc2[C@@](O)(c2ccccc2)N1c1ccccn1 ZINC000017325141 182083438 /nfs/dbraw/zinc/08/34/38/182083438.db2.gz WEBJZBBHPCIJJY-IBGZPJMESA-N 0 0 302.333 2.935 10 0 DFAERN Cc1nn(-c2nc(C)cc(C)n2)c2ncc(Br)cc12 ZINC000019426901 182122960 /nfs/dbraw/zinc/12/29/60/182122960.db2.gz DWKZBCGNYJCUSV-UHFFFAOYSA-N 0 0 318.178 2.898 10 0 DFAERN O=S(=O)(Nc1ccc(F)c(F)c1F)c1cccc(O)c1 ZINC000019733716 182138872 /nfs/dbraw/zinc/13/88/72/182138872.db2.gz WYSGZWDMDDPJKH-UHFFFAOYSA-N 0 0 303.261 2.610 10 0 DFAERN O=S(=O)(NCCc1ccc(Cl)cc1)c1ccc(O)cc1 ZINC000019733525 182139419 /nfs/dbraw/zinc/13/94/19/182139419.db2.gz JMWTXJFQZXNKOL-UHFFFAOYSA-N 0 0 311.790 2.567 10 0 DFAERN COc1ccc(OC)c(NCC(=O)Nc2ccccc2F)c1 ZINC000019773524 182145861 /nfs/dbraw/zinc/14/58/61/182145861.db2.gz YIDLCHHQOFPWQN-UHFFFAOYSA-N 0 0 304.321 2.894 10 0 DFAERN O=C1C(=O)N(Cc2cccnc2)c2cccc(Br)c21 ZINC000019966754 182170943 /nfs/dbraw/zinc/17/09/43/182170943.db2.gz WHEJDXPZFKCLIH-UHFFFAOYSA-N 0 0 317.142 2.574 10 0 DFAERN Cc1sc2nc(C)n([C@H](C)C(=O)OC(C)C)c(=O)c2c1C ZINC000019990959 182174320 /nfs/dbraw/zinc/17/43/20/182174320.db2.gz HKYZXQGAZXBMCY-SECBINFHSA-N 0 0 308.403 2.896 10 0 DFAERN Nc1ccc(Cl)cc1NC(=O)CCCn1ccccc1=O ZINC000020022226 182179786 /nfs/dbraw/zinc/17/97/86/182179786.db2.gz FFIANCSQTKABJV-UHFFFAOYSA-N 0 0 305.765 2.503 10 0 DFAERN CCNC(=S)Nc1cccc(C(=O)N2CCC(C)CC2)c1 ZINC000020113469 182188401 /nfs/dbraw/zinc/18/84/01/182188401.db2.gz PPYWRHMEXKJORL-UHFFFAOYSA-N 0 0 305.447 2.865 10 0 DFAERN COc1cccc(C(=O)N[C@@H](C)C(=O)Nc2ccccc2F)c1 ZINC000020280276 182203250 /nfs/dbraw/zinc/20/32/50/182203250.db2.gz JAIBGSBXVDYJRY-NSHDSACASA-N 0 0 316.332 2.591 10 0 DFAERN CC(C)NC(=O)[C@@H](C)Oc1ccc(Br)cc1C=O ZINC000020304212 182204538 /nfs/dbraw/zinc/20/45/38/182204538.db2.gz QUJIBVLRCXDJNT-SECBINFHSA-N 0 0 314.179 2.554 10 0 DFAERN COc1cc(N)ccc1NC(=O)COc1ccccc1Cl ZINC000020344494 182209710 /nfs/dbraw/zinc/20/97/10/182209710.db2.gz HATDPZMTOKXLBD-UHFFFAOYSA-N 0 0 306.749 2.948 10 0 DFAERN CNC(=O)NC(=O)[C@H](C)Nc1cc(C(F)(F)F)ccc1Cl ZINC000020358859 182211124 /nfs/dbraw/zinc/21/11/24/182211124.db2.gz CWXCTGHKGZSSBI-LURJTMIESA-N 0 0 323.702 2.615 10 0 DFAERN COC(=O)c1sccc1NC(=O)c1ccc(OC)cc1O ZINC000020363121 182211763 /nfs/dbraw/zinc/21/17/63/182211763.db2.gz MJZOAJRDIIZHQB-UHFFFAOYSA-N 0 0 307.327 2.501 10 0 DFAERN CCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C ZINC000097673670 193745449 /nfs/dbraw/zinc/74/54/49/193745449.db2.gz MRMXRQDZOOGIBV-AWEZNQCLSA-N 0 0 323.389 2.694 10 0 DFAERN C[C@@H](Nc1cccc(S(N)(=O)=O)c1)c1cc(F)ccc1F ZINC000020545904 182229375 /nfs/dbraw/zinc/22/93/75/182229375.db2.gz WFIQOYRDXCZFJG-SECBINFHSA-N 0 0 312.341 2.785 10 0 DFAERN COc1ccc(NC(=O)COc2ccc(Cl)cc2N)cc1 ZINC000020552171 182230816 /nfs/dbraw/zinc/23/08/16/182230816.db2.gz WJZUDLSZYUVVCY-UHFFFAOYSA-N 0 0 306.749 2.948 10 0 DFAERN Cc1c(NC(=O)c2ccco2)cccc1NC(=O)[C@@H]1CCCO1 ZINC000021005231 182259452 /nfs/dbraw/zinc/25/94/52/182259452.db2.gz HIRNWDSDIYYQGO-HNNXBMFYSA-N 0 0 314.341 2.958 10 0 DFAERN CCN1C(=O)c2ccc(C(=O)Nc3cccc(C)c3)cc2C1=O ZINC000021022821 182261618 /nfs/dbraw/zinc/26/16/18/182261618.db2.gz IAAODPOSGOIJKX-UHFFFAOYSA-N 0 0 308.337 2.863 10 0 DFAERN CC1(C)c2ccccc2N(CC(=O)NC2CCCCC2)C1=O ZINC000021112950 182266330 /nfs/dbraw/zinc/26/63/30/182266330.db2.gz XUNPCKHHNONMKC-UHFFFAOYSA-N 0 0 300.402 2.760 10 0 DFAERN Cc1cc(NC(=O)[C@@H]2CCCO2)ccc1C(=O)NC(C)(C)C ZINC000021145081 182266686 /nfs/dbraw/zinc/26/66/86/182266686.db2.gz VPYBDOWFVHZVHN-AWEZNQCLSA-N 0 0 304.390 2.641 10 0 DFAERN O=C(c1ccc(Cl)nc1)N1CCN(Cc2cccs2)CC1 ZINC000023735985 182367706 /nfs/dbraw/zinc/36/77/06/182367706.db2.gz UVSZQEFBFSAYJE-UHFFFAOYSA-N 0 0 321.833 2.755 10 0 DFAERN CN(C)c1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1 ZINC000023674248 182366023 /nfs/dbraw/zinc/36/60/23/182366023.db2.gz MDPBTIGXYAJBOV-UHFFFAOYSA-N 0 0 323.440 2.711 10 0 DFAERN C/C=C/C=C/C(=O)N(CC)CC(=O)NCc1ccc(Cl)cc1 ZINC000024987324 182397768 /nfs/dbraw/zinc/39/77/68/182397768.db2.gz KYOFIUMTVGBMJV-TWTPFVCWSA-N 0 0 320.820 2.937 10 0 DFAERN CC[C@@H](C)N(C)S(=O)(=O)c1c(N)cc(Cl)cc1Cl ZINC000037109188 182867620 /nfs/dbraw/zinc/86/76/20/182867620.db2.gz ZXSYKZREVCZEFI-SSDOTTSWSA-N 0 0 311.234 2.995 10 0 DFAERN C[C@H](Nc1cc2[nH]c(=O)[nH]c2cc1Br)c1cc[nH]n1 ZINC000037908119 182935848 /nfs/dbraw/zinc/93/58/48/182935848.db2.gz DPKJDANIRBNMFX-LURJTMIESA-N 0 0 322.166 2.515 10 0 DFAERN CCOC(=O)[C@H](NCC(F)(F)F)c1cc(C)c(O)c(C)c1 ZINC000037973908 182946979 /nfs/dbraw/zinc/94/69/79/182946979.db2.gz IUYCBOURFVNRRS-LLVKDONJSA-N 0 0 305.296 2.765 10 0 DFAERN CCOc1ccc(NC(=O)c2ccc(Cl)nc2)cc1CO ZINC000038033669 182974129 /nfs/dbraw/zinc/97/41/29/182974129.db2.gz XCFCFWSCUWEMTE-UHFFFAOYSA-N 0 0 306.749 2.878 10 0 DFAERN CCN[C@H](C(=O)OCC)c1ccc(OC)c(Br)c1 ZINC000038052343 182982274 /nfs/dbraw/zinc/98/22/74/182982274.db2.gz NDNUWTUQGMYQET-LBPRGKRZSA-N 0 0 316.195 2.671 10 0 DFAERN O=C(C=C1SC(=O)NC1=O)Nc1cccc(C(F)(F)F)c1 ZINC000039794527 183022173 /nfs/dbraw/zinc/02/21/73/183022173.db2.gz DBABIFUEJZLXHM-YVMONPNESA-N 0 0 316.260 2.511 10 0 DFAERN O=C(Cn1ccc(=O)c2cc(Cl)ccc21)Nc1ccccn1 ZINC000039963252 183024938 /nfs/dbraw/zinc/02/49/38/183024938.db2.gz QRVUKKLTHQEPEM-UHFFFAOYSA-N 0 0 313.744 2.689 10 0 DFAERN C[C@@]1(NC(=O)Oc2ccc3ccccc3c2)CCS(=O)(=O)C1 ZINC000040169273 183043590 /nfs/dbraw/zinc/04/35/90/183043590.db2.gz GFKQSDFRLDZRMM-MRXNPFEDSA-N 0 0 319.382 2.505 10 0 DFAERN CCCN(CCC)C(=O)Cn1c2cc(C)c(C)cc2nc1CO ZINC000040308869 183053259 /nfs/dbraw/zinc/05/32/59/183053259.db2.gz OXNJINURXJCGBN-UHFFFAOYSA-N 0 0 317.433 2.794 10 0 DFAERN CCN(C(=O)c1ccc(Br)c(N)c1)[C@H](C)COC ZINC000040326091 183054252 /nfs/dbraw/zinc/05/42/52/183054252.db2.gz IWXUOMPALLBRQR-SECBINFHSA-N 0 0 315.211 2.528 10 0 DFAERN Cc1ccc(Cl)cc1Nc1ncnc(-n2ccnc2)c1N ZINC000040705137 183121272 /nfs/dbraw/zinc/12/12/72/183121272.db2.gz JUCSEALGCQNFFM-UHFFFAOYSA-N 0 0 300.753 2.950 10 0 DFAERN Nc1c(Nc2ccc3c(c2)OCO3)ncnc1Nc1ccccn1 ZINC000040684850 183116966 /nfs/dbraw/zinc/11/69/66/183116966.db2.gz UCJPEFONEGFKEM-UHFFFAOYSA-N 0 0 322.328 2.670 10 0 DFAERN Nc1c(Nc2cc[nH+]cc2)ncnc1Nc1ccc(C(=O)[O-])cc1 ZINC000040687692 183117882 /nfs/dbraw/zinc/11/78/82/183117882.db2.gz YMLVKMAIMPZWTM-UHFFFAOYSA-N 0 0 322.328 2.639 10 0 DFAERN COCCNc1ncnc(Sc2ccc(Cl)cc2)c1N ZINC000040723056 183124479 /nfs/dbraw/zinc/12/44/79/183124479.db2.gz WKGJJZVTNXZBON-UHFFFAOYSA-N 0 0 310.810 2.922 10 0 DFAERN Nc1c(NNc2ccccc2)ncnc1-n1cnc2ccccc21 ZINC000040757674 183129699 /nfs/dbraw/zinc/12/96/99/183129699.db2.gz XAYATHQZRKLTIV-UHFFFAOYSA-N 0 0 317.356 2.837 10 0 DFAERN CCOC(=O)c1cc2ccc(OC(=O)C=C(C)C)cc2oc1=O ZINC000040882762 183146517 /nfs/dbraw/zinc/14/65/17/183146517.db2.gz VQUNCAPGXFHRCN-UHFFFAOYSA-N 0 0 316.309 2.841 10 0 DFAERN CCN(Cc1cccs1)S(=O)(=O)c1cc(N)cs1 ZINC000041068340 183161929 /nfs/dbraw/zinc/16/19/29/183161929.db2.gz TUPBDSSNHQUVQD-UHFFFAOYSA-N 0 0 302.446 2.603 10 0 DFAERN CCOc1ccccc1[C@@H](N)CS(=O)(=O)c1ccccc1 ZINC000041533110 183198985 /nfs/dbraw/zinc/19/89/85/183198985.db2.gz MFACZSAGDFQELC-HNNXBMFYSA-N 0 0 305.399 2.559 10 0 DFAERN CCN(c1cc(Br)ccc1CO)[C@@H](C)COC ZINC000042772594 183306864 /nfs/dbraw/zinc/30/68/64/183306864.db2.gz XUSIQUNVMAUEDW-JTQLQIEISA-N 0 0 302.212 2.803 10 0 DFAERN COc1cc(OC)c(NC(=O)Nc2cnccn2)cc1Cl ZINC000043013298 183327532 /nfs/dbraw/zinc/32/75/32/183327532.db2.gz YHZULYLGPVGRKP-UHFFFAOYSA-N 0 0 308.725 2.791 10 0 in-vitro DFAERN Fc1ncc(-c2ccncc2)cc1I ZINC000047213288 183583853 /nfs/dbraw/zinc/58/38/53/183583853.db2.gz NXPFJEDTNWRMCT-UHFFFAOYSA-N 0 0 300.074 2.887 10 0 DFAERN Nc1ccc2nnc(-c3cc(Br)ccc3F)n2c1 ZINC000053145986 183890040 /nfs/dbraw/zinc/89/00/40/183890040.db2.gz PEOBFUAQUSFGKH-UHFFFAOYSA-N 0 0 307.126 2.880 10 0 DFAERN C[C@@H](Nc1cccc(Cl)c1Cl)C(=O)N1CCOCC1 ZINC000057324546 184033279 /nfs/dbraw/zinc/03/32/79/184033279.db2.gz XUAWPEWIGBMJCN-SECBINFHSA-N 0 0 303.189 2.653 10 0 DFAERN C[C@@H](Nc1ccc(Cl)c(Cl)c1)C(=O)N1CCOCC1 ZINC000057673480 184045914 /nfs/dbraw/zinc/04/59/14/184045914.db2.gz DVBOTEVZCNMDMQ-SECBINFHSA-N 0 0 303.189 2.653 10 0 DFAERN O=c1cc(C(F)(F)F)nc(NCc2cc(F)cc(F)c2)[nH]1 ZINC000057342720 184034286 /nfs/dbraw/zinc/03/42/86/184034286.db2.gz YXWVZVGUHWEZTA-UHFFFAOYSA-N 0 0 305.206 2.679 10 0 DFAERN C[C@H](NS(=O)(=O)c1cc(N)ccc1F)c1ccsc1 ZINC000061360504 184168968 /nfs/dbraw/zinc/16/89/68/184168968.db2.gz HDSUIUXFLHTPKQ-QMMMGPOBSA-N 0 0 300.380 2.509 10 0 DFAERN CCOC(=O)C[C@@](C)(O)c1ccc(F)c(Br)c1 ZINC000061689878 184182724 /nfs/dbraw/zinc/18/27/24/184182724.db2.gz PBWPOAOMANTRQF-GFCCVEGCSA-N 0 0 305.143 2.749 10 0 DFAERN CCN1CCCc2cc(C(=O)NCc3cccnc3)sc21 ZINC000065226016 184315289 /nfs/dbraw/zinc/31/52/89/184315289.db2.gz JAAPAXZXSPJPTK-UHFFFAOYSA-N 0 0 301.415 2.846 10 0 DFAERN C[N@H+](CCn1ccc2ccccc21)Cc1ncccc1C(=O)[O-] ZINC000065422738 184341827 /nfs/dbraw/zinc/34/18/27/184341827.db2.gz AYKRMLOCHWWHRV-UHFFFAOYSA-N 0 0 309.369 2.867 10 0 DFAERN NS(=O)(=O)N1c2ccccc2CC[C@@H]1c1cccc(F)c1 ZINC000616596378 399487671 /nfs/dbraw/zinc/48/76/71/399487671.db2.gz XYOSYBWKQXISHV-OAHLLOKOSA-N 0 0 306.362 2.523 10 0 DFAERN NS(=O)(=O)N1c2ccccc2CC[C@@H]1c1ccccc1F ZINC000616596361 399487946 /nfs/dbraw/zinc/48/79/46/399487946.db2.gz XEXTZLHXGDWYKM-OAHLLOKOSA-N 0 0 306.362 2.523 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@H]1c1cncnc1 ZINC000616629511 399491793 /nfs/dbraw/zinc/49/17/93/399491793.db2.gz KBEKTRRMXZNBHE-INIZCTEOSA-N 0 0 317.414 2.783 10 0 DFAERN Nc1ccccc1C1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000616619260 399490390 /nfs/dbraw/zinc/49/03/90/399490390.db2.gz DZPHLQZOEPUSFM-UHFFFAOYSA-N 0 0 316.426 2.837 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(c2cccc(C(N)=O)c2)CC1 ZINC000616621259 399490701 /nfs/dbraw/zinc/49/07/01/399490701.db2.gz MLDPCHHSIDJWSP-UHFFFAOYSA-N 0 0 304.390 2.900 10 0 DFAERN CCOC(=O)N1CCCOC[C@H]1c1ccc(NC(C)=O)cc1 ZINC000616649587 399494361 /nfs/dbraw/zinc/49/43/61/399494361.db2.gz MDHPDEYUAAIHLF-HNNXBMFYSA-N 0 0 306.362 2.565 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@H]1c1ccc2nnccc2c1 ZINC000616639011 399493311 /nfs/dbraw/zinc/49/33/11/399493311.db2.gz KRTMPNFGAZILKO-HNNXBMFYSA-N 0 0 315.373 2.938 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@@H]1c1cnnc2ccccc21 ZINC000616639268 399493682 /nfs/dbraw/zinc/49/36/82/399493682.db2.gz JFJACPIZHGBJJV-OAHLLOKOSA-N 0 0 315.373 2.938 10 0 DFAERN CC(=O)Nc1cccc([C@@H]2COCCN2C(=O)OC(C)(C)C)c1 ZINC000616639683 399493774 /nfs/dbraw/zinc/49/37/74/399493774.db2.gz RKBCZABNCLFGEV-HNNXBMFYSA-N 0 0 320.389 2.953 10 0 DFAERN CC(C)(C)OC(=O)N1CCOCC[C@@H]1c1ccc(CO)cc1 ZINC000616659720 399495593 /nfs/dbraw/zinc/49/55/93/399495593.db2.gz OLKFSQDWVBNUAX-OAHLLOKOSA-N 0 0 307.390 2.877 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@H](c2cccc(CO)c2)C1 ZINC000616664204 399495898 /nfs/dbraw/zinc/49/58/98/399495898.db2.gz WZYVXJOUWMOBSH-OAHLLOKOSA-N 0 0 307.390 2.530 10 0 DFAERN CCOC(=O)N1CCO[C@H](c2ccccc2NC(C)=O)CC1 ZINC000616664640 399495913 /nfs/dbraw/zinc/49/59/13/399495913.db2.gz QVPLZEPCEXHHTJ-HNNXBMFYSA-N 0 0 306.362 2.565 10 0 DFAERN CCOC(=O)c1cccc([C@@H]2CCOCCN2C(=O)OCC)c1 ZINC000616660389 399496008 /nfs/dbraw/zinc/49/60/08/399496008.db2.gz YSLIEQPUTIDBBE-HNNXBMFYSA-N 0 0 321.373 2.783 10 0 DFAERN COC(=O)N1C[C@H](c2cccc(C(N)=O)c2)Cc2ccccc21 ZINC000616670735 399496250 /nfs/dbraw/zinc/49/62/50/399496250.db2.gz OAWHZKZILBCOOF-OAHLLOKOSA-N 0 0 310.353 2.698 10 0 DFAERN CC(C)(C)OC(=O)NCC[C@@H]1CCc2ccccc2N1CCO ZINC000616670193 399496350 /nfs/dbraw/zinc/49/63/50/399496350.db2.gz LIXKFYFPGAGCQS-HNNXBMFYSA-N 0 0 320.433 2.715 10 0 DFAERN NS(=O)(=O)N1C[C@H](c2cccc(Cl)c2)Cc2ccccc21 ZINC000616667720 399496482 /nfs/dbraw/zinc/49/64/82/399496482.db2.gz CHHCIOMVMXBHTR-CYBMUJFWSA-N 0 0 322.817 2.690 10 0 DFAERN NS(=O)(=O)N1C[C@H](c2ccc(Cl)cc2)Cc2ccccc21 ZINC000616667609 399496511 /nfs/dbraw/zinc/49/65/11/399496511.db2.gz AYELOMQHHXSPNG-CYBMUJFWSA-N 0 0 322.817 2.690 10 0 DFAERN NC(=O)N1C[C@H](c2ccc3nnccc3c2)Cc2ccccc21 ZINC000616673542 399497033 /nfs/dbraw/zinc/49/70/33/399497033.db2.gz OHLBHUGAYSHIQG-OAHLLOKOSA-N 0 0 304.353 2.855 10 0 DFAERN CCOC(=O)N1CCc2ccccc2[C@H]1c1cccc(C(N)=O)c1 ZINC000616680506 399497457 /nfs/dbraw/zinc/49/74/57/399497457.db2.gz XDCRVZSYABSQCA-QGZVFWFLSA-N 0 0 324.380 2.890 10 0 DFAERN CC(C)(C)OC(=O)N1CCc2ccccc2[C@H]1c1cnno1 ZINC000616680190 399497570 /nfs/dbraw/zinc/49/75/70/399497570.db2.gz JPPJOEAYEMKEHF-AWEZNQCLSA-N 0 0 301.346 2.952 10 0 DFAERN NC(=O)N1c2ccccc2NC[C@H]1c1cccc2nnccc21 ZINC000616683356 399498184 /nfs/dbraw/zinc/49/81/84/399498184.db2.gz FONQYHYXDAJKJV-INIZCTEOSA-N 0 0 305.341 2.682 10 0 DFAERN CC(C)(C)OC(=O)N1C[C@H](c2nc[nH]n2)Nc2ccccc21 ZINC000616683472 399498243 /nfs/dbraw/zinc/49/82/43/399498243.db2.gz GHOUPLLLDPNUOS-LLVKDONJSA-N 0 0 301.350 2.713 10 0 DFAERN CC(C)(C)OC(=O)N1C[C@H](c2conn2)Nc2ccccc21 ZINC000616682928 399498302 /nfs/dbraw/zinc/49/83/02/399498302.db2.gz CPXMLDKUSBNECZ-LLVKDONJSA-N 0 0 302.334 2.978 10 0 DFAERN CC(=O)Nc1cccc([C@H]2CN(C(=O)OC(C)(C)C)CCO2)c1 ZINC000616644214 399494550 /nfs/dbraw/zinc/49/45/50/399494550.db2.gz LDBUWHJQWNAJDM-OAHLLOKOSA-N 0 0 320.389 2.953 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@H](c2ccc(CCO)cc2)C1 ZINC000616642827 399494576 /nfs/dbraw/zinc/49/45/76/399494576.db2.gz JWVQTVYONCBZCO-HNNXBMFYSA-N 0 0 307.390 2.530 10 0 DFAERN CCOC(=O)N1CCCO[C@@H](c2ccc3nnccc3c2)C1 ZINC000616653534 399494830 /nfs/dbraw/zinc/49/48/30/399494830.db2.gz XAAMQTXPQZLSOU-OAHLLOKOSA-N 0 0 301.346 2.550 10 0 DFAERN NC(=O)N1C[C@@H](c2cnnc3ccccc32)Nc2ccccc21 ZINC000616693789 399500158 /nfs/dbraw/zinc/50/01/58/399500158.db2.gz ZUFNSBHWSOYGJH-HNNXBMFYSA-N 0 0 305.341 2.682 10 0 DFAERN CCOC(=O)N1CCO[C@H](c2cccc3ccnnc32)CC1 ZINC000616686973 399498812 /nfs/dbraw/zinc/49/88/12/399498812.db2.gz NQBNHGAGWINDSR-AWEZNQCLSA-N 0 0 301.346 2.550 10 0 DFAERN COC(=O)N1C[C@@H](c2cccc(C(N)=O)c2)Nc2ccccc21 ZINC000616686573 399498932 /nfs/dbraw/zinc/49/89/32/399498932.db2.gz PPSIPSQFXPBKBU-AWEZNQCLSA-N 0 0 311.341 2.525 10 0 DFAERN COC(=O)N1C[C@H](CNC(=O)OC(C)(C)C)Nc2ccccc21 ZINC000616686314 399498943 /nfs/dbraw/zinc/49/89/43/399498943.db2.gz XPLKYYRSDYSJQR-NSHDSACASA-N 0 0 321.377 2.578 10 0 DFAERN COC(=O)N1c2ccccc2NC[C@H]1c1ccc(C(N)=O)cc1 ZINC000616686746 399499000 /nfs/dbraw/zinc/49/90/00/399499000.db2.gz RDYVEWGQVWANQZ-HNNXBMFYSA-N 0 0 311.341 2.525 10 0 DFAERN CNc1ccccc1[C@H]1Cc2ccccc2N(S(C)(=O)=O)C1 ZINC000616690333 399499345 /nfs/dbraw/zinc/49/93/45/399499345.db2.gz MGHLQNLBYJXVCQ-AWEZNQCLSA-N 0 0 316.426 2.834 10 0 DFAERN CC(C)(C)OC(=O)N1c2ccccc2NC[C@@H]1c1nc[nH]n1 ZINC000616691425 399499502 /nfs/dbraw/zinc/49/95/02/399499502.db2.gz KPWYXHFZKNDQTF-GFCCVEGCSA-N 0 0 301.350 2.713 10 0 DFAERN COc1cccc(-n2cc(-c3ccc4c(c3)OCO4)[nH]c2=O)c1 ZINC000002461890 542416011 /nfs/dbraw/zinc/41/60/11/542416011.db2.gz WMQNTBCXJUWMAG-UHFFFAOYSA-N 0 0 310.309 2.570 10 0 DFAERN O=C1C[C@@]2(CN1)CCCN(c1nc(C3CC3)nc3c1CCC3)C2 ZINC000329137954 285243276 /nfs/dbraw/zinc/24/32/76/285243276.db2.gz RSXVBSUVJJIGNK-GOSISDBHSA-N 0 0 312.417 2.790 10 0 DFAERN CO[C@@H]1CCN(c2ncc(F)cn2)C[C@H]1Cc1ccccc1 ZINC000247859656 257116367 /nfs/dbraw/zinc/11/63/67/257116367.db2.gz VTOIYGZIEMBVLQ-GDBMZVCRSA-N 0 0 301.365 2.700 10 0 DFAERN C[C@@H]1Oc2cc(NC(=O)NC3CCCCC3)ccc2N(C)C1=O ZINC000012234375 134504460 /nfs/dbraw/zinc/50/44/60/134504460.db2.gz RLHUJURKQRBABF-NSHDSACASA-N 0 0 317.389 2.885 10 0 DFAERN CCOC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CO2 ZINC000021020948 134650956 /nfs/dbraw/zinc/65/09/56/134650956.db2.gz KWCVKEVCORROAD-UHFFFAOYSA-N 0 0 311.337 2.789 10 0 DFAERN CCOC(=O)NC(N[C@H](C)CC)(C(F)(F)F)C(F)(F)F ZINC000019340339 285818588 /nfs/dbraw/zinc/81/85/88/285818588.db2.gz WJZOXONKGPTCRH-ZCFIWIBFSA-N 0 0 310.238 2.942 10 0 DFAERN Cc1ccc(C[C@@H]2CCCN2C(=O)c2cnn3ccncc23)cc1 ZINC000189007807 145804441 /nfs/dbraw/zinc/80/44/41/145804441.db2.gz QACAKNIMHSCMCY-INIZCTEOSA-N 0 0 320.396 2.885 10 0 DFAERN Nc1cccc2c1CCCN2C(=O)Cc1ccc2c(c1)CCO2 ZINC000261747918 146269647 /nfs/dbraw/zinc/26/96/47/146269647.db2.gz JJCGJZHYCAUXEN-UHFFFAOYSA-N 0 0 308.381 2.726 10 0 DFAERN C[C@H]1Cc2ccccc2N1C(=O)CN1CCCc2c(N)cccc21 ZINC000261825623 146284018 /nfs/dbraw/zinc/28/40/18/146284018.db2.gz HPDOQJOLSINJOZ-AWEZNQCLSA-N 0 0 321.424 2.999 10 0 DFAERN CCO[C@H](C)c1noc(CN2CCCc3c(N)cccc32)n1 ZINC000261886085 146294739 /nfs/dbraw/zinc/29/47/39/146294739.db2.gz RWUNTHGFXVJLEM-LLVKDONJSA-N 0 0 302.378 2.702 10 0 DFAERN C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)Cc1ccc(N)cn1 ZINC000262419934 146357892 /nfs/dbraw/zinc/35/78/92/146357892.db2.gz DXOZZFBUPTXMGP-SNVBAGLBSA-N 0 0 305.328 2.704 10 0 DFAERN Cc1ccc2c(n1)NC(=O)[C@@]21CCCN(C(=O)OC(C)(C)C)C1 ZINC000089222067 292377209 /nfs/dbraw/zinc/37/72/09/292377209.db2.gz MCPRWEPBTPODHG-QGZVFWFLSA-N 0 0 317.389 2.611 10 0 DFAERN O=C(c1noc2c1CCCCC2)N1CCC[C@@H](n2cccn2)C1 ZINC000133243371 196324812 /nfs/dbraw/zinc/32/48/12/196324812.db2.gz URVKXMRVVWFSRJ-CYBMUJFWSA-N 0 0 314.389 2.617 10 0 DFAERN CC1(CNC(=O)N2CC[C@H](Oc3ccncc3)C2)CCCC1 ZINC000156009142 425932027 /nfs/dbraw/zinc/93/20/27/425932027.db2.gz MUAYWODZAYGVBG-HNNXBMFYSA-N 0 0 303.406 2.825 10 0 DFAERN COC(=O)CSC1=NC(=O)/C(=C\c2ccc(C)cc2)S1 ZINC000000069436 425533479 /nfs/dbraw/zinc/53/34/79/425533479.db2.gz QZNHGUCKZIDHOH-YRNVUSSQSA-N 0 0 307.396 2.872 10 0 DFAERN O=C(CNC(=O)c1cc2ccccc2o1)NCc1cccs1 ZINC000000224296 425546661 /nfs/dbraw/zinc/54/66/61/425546661.db2.gz VVSMDBOFSZAAON-UHFFFAOYSA-N 0 0 314.366 2.541 10 0 DFAERN O=C1c2ccccc2S(=O)(=O)c2ccc(Br)cc21 ZINC000001556915 425583130 /nfs/dbraw/zinc/58/31/30/425583130.db2.gz PIPWXKDJFFRUES-UHFFFAOYSA-N 0 0 323.167 2.826 10 0 DFAERN O=C([O-])[C@H]1C[N@H+](Cc2cccc(Cl)c2)CC12CCOCC2 ZINC000008698650 425673051 /nfs/dbraw/zinc/67/30/51/425673051.db2.gz BENMALFDCXEHDS-CQSZACIVSA-N 0 0 309.793 2.653 10 0 DFAERN COc1cc([C@@H]([NH3+])C(=O)[O-])ccc1OCc1ccc(C)cc1 ZINC000004227580 425619105 /nfs/dbraw/zinc/61/91/05/425619105.db2.gz QNPBWHNGOMYLGG-MRXNPFEDSA-N 0 0 301.342 2.667 10 0 DFAERN COCCCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1 ZINC000006744846 425629542 /nfs/dbraw/zinc/62/95/42/425629542.db2.gz GWZZGEGINOIWAH-UHFFFAOYSA-N 0 0 314.341 2.756 10 0 DFAERN CC[C@H](C)NC(=O)c1ccc2c(c1)NC(=O)[C@@H](CC(C)C)N2 ZINC000006785388 425629976 /nfs/dbraw/zinc/62/99/76/425629976.db2.gz UAAXMCOLJZHMHR-XHDPSFHLSA-N 0 0 303.406 2.994 10 0 DFAERN O=C(NCC(F)(F)F)c1coc(COc2cccc(F)c2)n1 ZINC000014975020 425776414 /nfs/dbraw/zinc/77/64/14/425776414.db2.gz IHAGSYRMAFUAGL-UHFFFAOYSA-N 0 0 318.226 2.685 10 0 DFAERN CN(C(=O)CNC(=O)c1ccccc1Cl)c1ccccc1 ZINC000015349125 425780888 /nfs/dbraw/zinc/78/08/88/425780888.db2.gz KDIUMVWLJIUERQ-UHFFFAOYSA-N 0 0 302.761 2.733 10 0 DFAERN O=C(N[C@@H]1C[C@H]2OCCC[C@H]12)c1nc(C2CC2)n2ccccc12 ZINC000333029778 268370116 /nfs/dbraw/zinc/37/01/16/268370116.db2.gz BVZONDBRQGWHQA-UMVBOHGHSA-N 0 0 311.385 2.509 10 0 DFAERN C[C@H]1CCCN(c2nnc([C@@H]3CCCO3)n2C[C@@H]2CCCO2)C1 ZINC000333050735 268371247 /nfs/dbraw/zinc/37/12/47/268371247.db2.gz BZTIXXGEDBSNTN-KKUMJFAQSA-N 0 0 320.437 2.545 10 0 DFAERN Cc1nc(C(=O)N(C)CC2CC(O)C2)c(-c2ccccc2)s1 ZINC000333063006 268371924 /nfs/dbraw/zinc/37/19/24/268371924.db2.gz IVJPYFMRLNAZEW-UHFFFAOYSA-N 0 0 316.426 2.961 10 0 DFAERN CCn1cc([C@H]2OCC[C@@H]2NC(=O)N2CCC[C@H]2C(C)C)cn1 ZINC000333180762 268380522 /nfs/dbraw/zinc/38/05/22/268380522.db2.gz MPIYLKHHKSIIKN-HRCADAONSA-N 0 0 320.437 2.563 10 0 DFAERN Cc1nc2c(nccc2C(=O)N[C@@H]2CCO[C@@H](CC(C)C)C2)[nH]1 ZINC000333222507 268383531 /nfs/dbraw/zinc/38/35/31/268383531.db2.gz DYCWNZNKHBYXPH-OLZOCXBDSA-N 0 0 316.405 2.590 10 0 DFAERN CC(=O)N1CSC[C@H]1c1nc(-c2ccc(C(C)C)nc2)no1 ZINC000333227228 268384137 /nfs/dbraw/zinc/38/41/37/268384137.db2.gz TWJVIKSRXOCXSH-ZDUSSCGKSA-N 0 0 318.402 2.849 10 0 DFAERN CC[C@@]1(CO)CCCN1C(=O)c1nc(C2CC2)n2ccccc12 ZINC000333264584 268387505 /nfs/dbraw/zinc/38/75/05/268387505.db2.gz GFKMNLMQJLTVCK-SFHVURJKSA-N 0 0 313.401 2.589 10 0 DFAERN Cc1csc([C@@H]2COCCN2C(=O)N[C@@H]2CC[C@@H](C)C2)n1 ZINC000333297441 268389808 /nfs/dbraw/zinc/38/98/08/268389808.db2.gz GVIDOEMKTOQBLE-RTXFEEFZSA-N 0 0 309.435 2.723 10 0 DFAERN CCC1(CC)[C@@H](NC(=O)c2ccnc3[nH]c(C)nc32)C[C@@H]1OC ZINC000333337118 268392585 /nfs/dbraw/zinc/39/25/85/268392585.db2.gz ZMVYILJUIRGHGX-STQMWFEESA-N 0 0 316.405 2.590 10 0 DFAERN CN(Cc1ccccn1)C(=O)NC1CCC2(CCOCC2)CC1 ZINC000333360888 268393527 /nfs/dbraw/zinc/39/35/27/268393527.db2.gz XJUDLIYFJAKTLW-UHFFFAOYSA-N 0 0 317.433 2.962 10 0 DFAERN C[C@@H]1CCN(C(=O)N[C@@H]2CCC(=O)N[C@H]2C(C)(C)C)[C@H](C)C1 ZINC000333796576 268417871 /nfs/dbraw/zinc/41/78/71/268417871.db2.gz XIDJQWCQSMUKHA-RGCMKSIDSA-N 0 0 309.454 2.510 10 0 DFAERN CCOC1(CNC(=O)N2C[C@]3(CCCO3)[C@@H]2C(C)C)CCCC1 ZINC000334102192 268428147 /nfs/dbraw/zinc/42/81/47/268428147.db2.gz WUEGJFVGWMKTRD-MAUKXSAKSA-N 0 0 324.465 2.935 10 0 DFAERN CC(C)(C)OC(=O)N(CCO)CCc1cccc2cc[nH]c21 ZINC000089209281 426282480 /nfs/dbraw/zinc/28/24/80/426282480.db2.gz YDPZAJCRFBDYNQ-UHFFFAOYSA-N 0 0 304.390 2.940 10 0 DFAERN O=C(Nc1ccnc2n[nH]cc21)c1ccccc1Br ZINC000089224792 426283904 /nfs/dbraw/zinc/28/39/04/426283904.db2.gz XGVYMEFSNVFNFR-UHFFFAOYSA-N 0 0 317.146 2.973 10 0 DFAERN O=C(Cc1coc(-c2ccccc2)n1)N1CC[C@@]2(CCOC2)C1 ZINC000153694530 426399643 /nfs/dbraw/zinc/39/96/43/426399643.db2.gz LUBLHWMRNHTREY-GOSISDBHSA-N 0 0 312.369 2.523 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(Oc2ccnc(Cl)n2)CC1 ZINC000095083557 426363045 /nfs/dbraw/zinc/36/30/45/426363045.db2.gz UVCZXZCHBRVVNA-UHFFFAOYSA-N 0 0 313.785 2.908 10 0 DFAERN Cc1nccnc1N(C)CC1CCN(C(=O)OC(C)(C)C)CC1 ZINC000095075553 426363130 /nfs/dbraw/zinc/36/31/30/426363130.db2.gz SSDHPKGSBHEOLF-UHFFFAOYSA-N 0 0 320.437 2.868 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](CNc2ccnc(Cl)n2)C1 ZINC000095083849 426363314 /nfs/dbraw/zinc/36/33/14/426363314.db2.gz OVQBSJARYHXFQW-SNVBAGLBSA-N 0 0 312.801 2.799 10 0 DFAERN Cc1nccnc1N(C)C[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000095075154 426363867 /nfs/dbraw/zinc/36/38/67/426363867.db2.gz LSXBAAYQVQFLRJ-CQSZACIVSA-N 0 0 320.437 2.868 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]([S@@](=O)c2ccncc2)C1 ZINC000095084922 426364199 /nfs/dbraw/zinc/36/41/99/426364199.db2.gz DPEZMCFMHKHKFQ-YEJXKQKISA-N 0 0 310.419 2.589 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](COc2ncc(Cl)cn2)C1 ZINC000095084026 426364777 /nfs/dbraw/zinc/36/47/77/426364777.db2.gz JMBSNLNUPXUXHK-SNVBAGLBSA-N 0 0 313.785 2.766 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1C[S@@](=O)c1ccccn1 ZINC000095086054 426364794 /nfs/dbraw/zinc/36/47/94/426364794.db2.gz DRPTZYAUQQOXOY-QKVFXAPYSA-N 0 0 310.419 2.589 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H](NCC(=O)c2cccs2)C1 ZINC000095084476 426364819 /nfs/dbraw/zinc/36/48/19/426364819.db2.gz YCETYOYUPTWNMY-LBPRGKRZSA-N 0 0 324.446 2.920 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]([S@](=O)c2ccncc2)C1 ZINC000095084924 426364866 /nfs/dbraw/zinc/36/48/66/426364866.db2.gz DPEZMCFMHKHKFQ-ZSEKCTLFSA-N 0 0 310.419 2.589 10 0 DFAERN Cc1ccc([S@@](=O)C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)nc1 ZINC000095090124 426365446 /nfs/dbraw/zinc/36/54/46/426365446.db2.gz CVHASUBMRQXDQV-MCMMXHMISA-N 0 0 324.446 2.755 10 0 DFAERN CC(C)[C@H](NC(=O)Nc1cc(C2CC2)nn1C)c1nccn1C ZINC000097522727 426468654 /nfs/dbraw/zinc/46/86/54/426468654.db2.gz LDDHQJDWAUUWLG-AWEZNQCLSA-N 0 0 316.409 2.550 10 0 DFAERN O=C1CO[C@@H]([C@H](Oc2ccccc2Cl)c2ccccc2)CN1 ZINC000098180904 426480533 /nfs/dbraw/zinc/48/05/33/426480533.db2.gz VCEPAMNPHAPYGJ-NVXWUHKLSA-N 0 0 317.772 2.975 10 0 DFAERN O=C(OCc1ccccc1)C(F)C(=O)OCc1ccccc1 ZINC000100468923 426481825 /nfs/dbraw/zinc/48/18/25/426481825.db2.gz FWNITJYYNOTRCY-UHFFFAOYSA-N 0 0 302.301 2.811 10 0 DFAERN Cc1ccc(-c2cccc(C[S@@](=O)CC(N)=O)c2)cc1C ZINC000219710812 426574028 /nfs/dbraw/zinc/57/40/28/426574028.db2.gz BWBCPMZVNKNFQN-OAQYLSRUSA-N 0 0 301.411 2.704 10 0 DFAERN NN=c1[nH]c2ccc(NC(=O)c3ccc(F)cc3)cc2s1 ZINC000226310282 426617575 /nfs/dbraw/zinc/61/75/75/426617575.db2.gz XRWGGRWSJAVSQR-UHFFFAOYSA-N 0 0 302.334 2.973 10 0 DFAERN NN=c1[nH]c2ccc(NC(=O)c3ccccc3F)cc2s1 ZINC000226310111 426618156 /nfs/dbraw/zinc/61/81/56/426618156.db2.gz SQHPWWDPEXRTTN-UHFFFAOYSA-N 0 0 302.334 2.973 10 0 DFAERN c1c2n(nc1-c1nc([C@@H]3OCCc4ccccc43)no1)CCC2 ZINC000333870310 271397995 /nfs/dbraw/zinc/39/79/95/271397995.db2.gz UHRTVXLZNMGDNG-OAHLLOKOSA-N 0 0 308.341 2.541 10 0 DFAERN CCOc1oc(C(=O)N2C[C@H]3[C@@H]4CC[C@@H](C4)[C@]3(C)C2)nc1C ZINC000333874374 271399551 /nfs/dbraw/zinc/39/95/51/271399551.db2.gz VFNWLVXHTVYQEZ-XREXNNHRSA-N 0 0 304.390 2.890 10 0 DFAERN Cc1nc(CNC(=O)N2C[C@@]3(CCCO3)[C@@H]2C(C)C)sc1C ZINC000333995102 271412989 /nfs/dbraw/zinc/41/29/89/271412989.db2.gz MUXADBUHXKUFAI-HOCLYGCPSA-N 0 0 323.462 2.859 10 0 DFAERN COC1(CCNC(=O)N2C[C@]3(CCCO3)[C@@H]2C(C)C)CCC1 ZINC000334089172 271423685 /nfs/dbraw/zinc/42/36/85/271423685.db2.gz NISCAFYQOCISRS-WMLDXEAASA-N 0 0 310.438 2.545 10 0 DFAERN COc1ccc([C@]2(C)N(O)[C@@H](C)C(c3ccccc3)=[N+]2[O-])cc1 ZINC000253394057 427203005 /nfs/dbraw/zinc/20/30/05/427203005.db2.gz VGNXZUJVFSLWTM-SCLBCKFNSA-N 0 0 313.377 2.852 10 0 DFAERN Cc1ccc(C(=O)N2CCCn3ccnc3[C@@H]2C(C)C)c(=O)[nH]1 ZINC000253414385 427206554 /nfs/dbraw/zinc/20/65/54/427206554.db2.gz XHRAGVCYGSEWIF-AWEZNQCLSA-N 0 0 314.389 2.535 10 0 DFAERN O=C1[C@H]2C[C@@H]3[C@@H]4[C@H]2C(=O)N(c2ccccc2)[C@]4(C2CCCC2)O[C@H]13 ZINC000256047305 427304589 /nfs/dbraw/zinc/30/45/89/427304589.db2.gz LUCNELDSDSDTGN-BCGSAPMASA-N 0 0 323.392 2.770 10 0 DFAERN O=C(CNc1ccccc1Cl)NN=Cc1ccccc1O ZINC000257351414 427336431 /nfs/dbraw/zinc/33/64/31/427336431.db2.gz DYBUZBZRZSDIOU-UHFFFAOYSA-N 0 0 303.749 2.608 10 0 DFAERN CC(=O)c1cc(-c2cc(C(C)=O)nc(C(C)=O)c2)c(C(C)=O)cn1 ZINC000238809424 275802370 /nfs/dbraw/zinc/80/23/70/275802370.db2.gz SJWSKLDTPPOHRZ-UHFFFAOYSA-N 0 0 324.336 2.954 10 0 DFAERN CCOC(=O)[C@H]1Cc2ccc(Br)cc2NC(=O)C1 ZINC000051943551 276294918 /nfs/dbraw/zinc/29/49/18/276294918.db2.gz YXUVEIBYKFEPBR-VIFPVBQESA-N 0 0 312.163 2.513 10 0 DFAERN CCS[C@@H]1CCCC[C@H]1NC(=O)c1cnn2ccncc12 ZINC000189227120 276397373 /nfs/dbraw/zinc/39/73/73/276397373.db2.gz YRRNJFOOFFFYIF-TZMCWYRMSA-N 0 0 304.419 2.523 10 0 DFAERN Cc1cc(OC(F)F)c(I)cc1O ZINC000575663756 430089977 /nfs/dbraw/zinc/08/99/77/430089977.db2.gz LCIFLBSRVVDJSL-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN COc1c(I)cc(C(F)F)cc1CO ZINC000575672077 430090938 /nfs/dbraw/zinc/09/09/38/430090938.db2.gz ZNEVXLZJZUVBDE-UHFFFAOYSA-N 0 0 314.069 2.730 10 0 DFAERN COc1ccc(C(F)F)c(O)c1I ZINC000575669883 430091514 /nfs/dbraw/zinc/09/15/14/430091514.db2.gz RHZMMFCUAHJSSG-UHFFFAOYSA-N 0 0 300.042 2.943 10 0 DFAERN NS(=O)(=O)c1cc(C(F)F)c(Br)cc1Cl ZINC000575676466 430091549 /nfs/dbraw/zinc/09/15/49/430091549.db2.gz JDDBSSIECHLGOC-UHFFFAOYSA-N 0 0 320.542 2.688 10 0 DFAERN COc1cc(O)c(I)cc1C(F)F ZINC000575669604 430091855 /nfs/dbraw/zinc/09/18/55/430091855.db2.gz FPQBJWPUMDIFEY-UHFFFAOYSA-N 0 0 300.042 2.943 10 0 DFAERN CCOc1cc(I)c(CO)c(CC)c1 ZINC000575695087 430092755 /nfs/dbraw/zinc/09/27/55/430092755.db2.gz HXKPKCNOJVEABN-UHFFFAOYSA-N 0 0 306.143 2.745 10 0 DFAERN CCOC(=O)c1c(C)c(I)ccc1OC ZINC000575706105 430095716 /nfs/dbraw/zinc/09/57/16/430095716.db2.gz PFADARVSLJIRLK-UHFFFAOYSA-N 0 0 320.126 2.785 10 0 DFAERN CCOC(=O)Cc1c(N)ccc(OC(F)F)c1C(F)(F)F ZINC000575723539 430096678 /nfs/dbraw/zinc/09/66/78/430096678.db2.gz BTJFWQPGUGJGAX-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN CCOC(=O)Cc1cc(N)cc(OC(F)F)c1C(F)(F)F ZINC000575724204 430096839 /nfs/dbraw/zinc/09/68/39/430096839.db2.gz ZORKDFAKLXOCRZ-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN COc1cc(C(F)(F)F)c(I)cc1N ZINC000575727241 430097220 /nfs/dbraw/zinc/09/72/20/430097220.db2.gz DPBCLEKJCGQNKR-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN COC(=O)Cc1cc(O)cc(C(F)(F)F)c1Br ZINC000575711991 430097365 /nfs/dbraw/zinc/09/73/65/430097365.db2.gz BSVJMFHMQMRUJK-UHFFFAOYSA-N 0 0 313.069 2.889 10 0 DFAERN Nc1cc(Br)cc(I)c1F ZINC000575721947 430097378 /nfs/dbraw/zinc/09/73/78/430097378.db2.gz AUMKHQHUAPXTBI-UHFFFAOYSA-N 0 0 315.911 2.775 10 0 DFAERN COC(=O)c1cc(OC(F)(F)F)c(OC(F)(F)F)cc1N ZINC000575730276 430098038 /nfs/dbraw/zinc/09/80/38/430098038.db2.gz LWEKVEWVCZENJU-UHFFFAOYSA-N 0 0 319.157 2.853 10 0 DFAERN CCc1cc(S(N)(=O)=O)cc(C(F)(F)F)c1C(F)(F)F ZINC000575339795 430078477 /nfs/dbraw/zinc/07/84/77/430078477.db2.gz RIPLDKGDADYSCH-UHFFFAOYSA-N 0 0 321.242 2.934 10 0 DFAERN CC[C@@]1(O)CCC12CCN(C(=O)COc1ccccc1)CC2 ZINC000575316445 430078600 /nfs/dbraw/zinc/07/86/00/430078600.db2.gz XBQVZNVXNSTQLE-GOSISDBHSA-N 0 0 303.402 2.609 10 0 DFAERN CCc1c(C(F)(F)F)cc(C(F)(F)F)cc1S(N)(=O)=O ZINC000575339554 430078951 /nfs/dbraw/zinc/07/89/51/430078951.db2.gz CMUDKGJPZHYWJP-UHFFFAOYSA-N 0 0 321.242 2.934 10 0 DFAERN COC(=O)c1c(N)c(OC(F)(F)F)ccc1Br ZINC000575381466 430079554 /nfs/dbraw/zinc/07/95/54/430079554.db2.gz WTLXPXHTOMQOGL-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN CCOC(=O)Cc1ncc(Br)cc1C(F)(F)F ZINC000575382388 430079805 /nfs/dbraw/zinc/07/98/05/430079805.db2.gz WWIXEKNBBGFXAX-UHFFFAOYSA-N 0 0 312.085 2.969 10 0 DFAERN COC(=O)Cc1cc(C(F)(F)F)cc(Br)c1N ZINC000575379766 430079846 /nfs/dbraw/zinc/07/98/46/430079846.db2.gz BVHAYUJZQPKNRP-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN CCOC(=O)c1cncc(Br)c1OC(F)(F)F ZINC000575373701 430079953 /nfs/dbraw/zinc/07/99/53/430079953.db2.gz HDAXPGYKKNXCQV-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN CCOC(=O)c1cc(Br)cnc1OC(F)(F)F ZINC000575373757 430080032 /nfs/dbraw/zinc/08/00/32/430080032.db2.gz VQLKBBAERQYPRS-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN COC(=O)c1ccc(N)c(Br)c1OC(F)(F)F ZINC000575380840 430080297 /nfs/dbraw/zinc/08/02/97/430080297.db2.gz IRQQEWBJAOMIDL-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN COC(=O)c1c(N)ccc(Br)c1OC(F)(F)F ZINC000575381392 430080333 /nfs/dbraw/zinc/08/03/33/430080333.db2.gz RZTFFRLTVYXGOX-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN COC(=O)c1c(N)c(C(F)(F)F)ccc1OC(F)(F)F ZINC000575637814 430087271 /nfs/dbraw/zinc/08/72/71/430087271.db2.gz LKFZVVYGFBYBOZ-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN COC(=O)c1cc(OC(F)(F)F)c(N)c(C(F)(F)F)c1 ZINC000575637513 430087496 /nfs/dbraw/zinc/08/74/96/430087496.db2.gz BPMWUOPXJDTOPW-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN COC(=O)c1cc(OC(F)(F)F)c(C(F)(F)F)cc1N ZINC000575637686 430087609 /nfs/dbraw/zinc/08/76/09/430087609.db2.gz HYVRGOVPIZWUEO-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN CC(C)(C)OC(=O)N1CCC=C(I)C1 ZINC000095761476 277182688 /nfs/dbraw/zinc/18/26/88/277182688.db2.gz BMBFDGHIPTYBJW-UHFFFAOYSA-N 0 0 309.147 2.946 10 0 DFAERN C[C@@H](C(=O)OC(C)(C)C)n1ccc(Br)cc1=O ZINC000584646029 430477285 /nfs/dbraw/zinc/47/72/85/430477285.db2.gz KTOXWPNIJZRTSA-QMMMGPOBSA-N 0 0 302.168 2.514 10 0 DFAERN Cc1cc(-c2ccc(I)s2)nc(N)n1 ZINC000095935474 280285098 /nfs/dbraw/zinc/28/50/98/280285098.db2.gz HOYXBBCWVHDVLZ-UHFFFAOYSA-N 0 0 317.155 2.700 10 0 DFAERN O=c1c2cc(Cl)ccc2occ1[C@@H]1NCCn2cccc21 ZINC000032500402 280391270 /nfs/dbraw/zinc/39/12/70/280391270.db2.gz XSLDBEHTAKYVIY-HNNXBMFYSA-N 0 0 300.745 2.941 10 0 DFAERN CC[C@H]1CCCCN1c1nc2[nH]c(=S)n(CC)c(=O)c2s1 ZINC000103594605 281059923 /nfs/dbraw/zinc/05/99/23/281059923.db2.gz JIDSFKWFNRONRU-VIFPVBQESA-N 0 0 324.475 2.931 10 0 DFAERN CC1(CCS(=O)(=O)N[C@@H]2CCOC3(CCCCC3)C2)CC1 ZINC000329856146 281557613 /nfs/dbraw/zinc/55/76/13/281557613.db2.gz UNQSBKXBBRCBCU-CQSZACIVSA-N 0 0 315.479 2.978 10 0 DFAERN COc1ccc(-c2cc(OC)c(OC)c(OC)c2)cc1OC=O ZINC000584611444 337372144 /nfs/dbraw/zinc/37/21/44/337372144.db2.gz AEJLQXAVCCZUNA-UHFFFAOYSA-N 0 0 318.325 2.923 10 0 DFAERN COc1cc(N2CCC3(CC2)OCCO3)cc(Cl)c1F ZINC000584615132 337372793 /nfs/dbraw/zinc/37/27/93/337372793.db2.gz KLZAYMXHSBSSHT-UHFFFAOYSA-N 0 0 301.745 2.831 10 0 DFAERN O=Cc1c(F)cc(Br)cc1OC1CCOCC1 ZINC000584592436 337373588 /nfs/dbraw/zinc/37/35/88/337373588.db2.gz NUBKDRQKPMVNKM-UHFFFAOYSA-N 0 0 303.127 2.959 10 0 DFAERN COC(=O)c1cc(F)c(Br)c(OC)c1NC1CC1 ZINC000584598554 337374553 /nfs/dbraw/zinc/37/45/53/337374553.db2.gz YONQPBJJFVNSDK-UHFFFAOYSA-N 0 0 318.142 2.958 10 0 DFAERN O=C(CN1CCCC1)Nc1ccc(C(=O)c2ccccc2)cc1 ZINC000584621115 337374812 /nfs/dbraw/zinc/37/48/12/337374812.db2.gz XWHIXKZRGAVFQY-UHFFFAOYSA-N 0 0 308.381 2.952 10 0 DFAERN CON(C(=O)c1ccc(Br)cc1)[C@H]1CCCO1 ZINC000584635598 337375387 /nfs/dbraw/zinc/37/53/87/337375387.db2.gz UKVRQWIYYJFTKY-LLVKDONJSA-N 0 0 300.152 2.589 10 0 DFAERN CCCCCNC(=O)c1cc(Br)c(C)[nH]c1=O ZINC000584632223 337377180 /nfs/dbraw/zinc/37/71/80/337377180.db2.gz GEDHYJDUZKWTFR-UHFFFAOYSA-N 0 0 301.184 2.778 10 0 DFAERN CCCNC(=O)c1cc(Br)c(C(F)F)[nH]c1=O ZINC000584632564 337377194 /nfs/dbraw/zinc/37/71/94/337377194.db2.gz HUOWQWKZFDFBQZ-UHFFFAOYSA-N 0 0 309.110 2.627 10 0 DFAERN O=C(NCc1ccccc1)[C@](O)(c1ccccc1)C(F)(F)F ZINC000584654228 337377764 /nfs/dbraw/zinc/37/77/64/337377764.db2.gz SGFAXKBQTPDCIL-OAHLLOKOSA-N 0 0 309.287 2.753 10 0 DFAERN O=C(C[C@@H]1CCCCNC1=O)N1CC[C@H](Nc2ccccc2)C1 ZINC000329429553 534688104 /nfs/dbraw/zinc/68/81/04/534688104.db2.gz JUIKKKHMZBHPEX-HOCLYGCPSA-N 0 0 315.417 2.846 10 0 DFAERN Cc1csc(-c2cccc(NC(=O)[C@@]3(O)CCSC3)c2)n1 ZINC000305696157 534764160 /nfs/dbraw/zinc/76/41/60/534764160.db2.gz DOTJTPDFISIUKX-OAHLLOKOSA-N 0 0 320.439 2.925 10 0 DFAERN O=S(=O)(NCc1ccccc1)c1ccc2c(c1)NCCC2 ZINC000071102995 527231783 /nfs/dbraw/zinc/23/17/83/527231783.db2.gz WWWMGQPHYMOQSP-UHFFFAOYSA-N 0 0 302.399 2.523 10 0 DFAERN CC(C)(O)CN(C(=O)c1nc(C2CC2)n2ccccc12)C1CC1 ZINC000330319277 527339953 /nfs/dbraw/zinc/33/99/53/527339953.db2.gz RERBDILVEHYOKB-UHFFFAOYSA-N 0 0 313.401 2.587 10 0 DFAERN Nc1nc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)n[nH]1 ZINC000073637926 527541473 /nfs/dbraw/zinc/54/14/73/527541473.db2.gz AZYHEFUKSQWHJL-UHFFFAOYSA-N 0 0 320.312 2.896 10 0 DFAERN CC(C)N1CCO[C@@H](c2noc([C@H](C)N3CCCCCC3)n2)C1 ZINC000328601105 529050234 /nfs/dbraw/zinc/05/02/34/529050234.db2.gz DYGWPGMFEIIYIC-LSDHHAIUSA-N 0 0 322.453 2.788 10 0 DFAERN CC(C)N1CCO[C@H](c2noc([C@H](C)N3CCCCCC3)n2)C1 ZINC000328601103 529056826 /nfs/dbraw/zinc/05/68/26/529056826.db2.gz DYGWPGMFEIIYIC-GJZGRUSLSA-N 0 0 322.453 2.788 10 0 DFAERN CC(C)CC(=O)O[C@@H](c1ccccc1)c1cc(O)cc(=O)[nH]1 ZINC000013369440 560215096 /nfs/dbraw/zinc/21/50/96/560215096.db2.gz ATDHCZKCFPIQOT-KRWDZBQOSA-N 0 0 301.342 2.759 10 0 in-vitro DFAERN O=C([O-])CCCCC[NH2+]Cc1ncc(Br)s1 ZINC000714933321 597718818 /nfs/dbraw/zinc/71/88/18/597718818.db2.gz NSMZVJNZWSRPOW-UHFFFAOYSA-N 0 0 307.213 2.640 10 0 DFAERN O=C([O-])C1CCC([NH2+]Cc2cn3cc(Cl)ccc3n2)CC1 ZINC000037562199 600652349 /nfs/dbraw/zinc/65/23/49/600652349.db2.gz COQXYASOCVNABD-UHFFFAOYSA-N 0 0 307.781 2.721 10 0 DFAERN O=C([O-])[C@@H]([NH2+]C[C@H]1CCCO1)c1ccc(Cl)cc1Cl ZINC000037956827 600731077 /nfs/dbraw/zinc/73/10/77/600731077.db2.gz FWUCLWICWKUWEY-SKDRFNHKSA-N 0 0 304.173 2.888 10 0 DFAERN CN(C)c1cccc(I)c1OC1CC1 ZINC000095723526 185383343 /nfs/dbraw/zinc/38/33/43/185383343.db2.gz UZRMKJBEKXRYAD-UHFFFAOYSA-N 0 0 303.143 2.898 10 0 DFAERN CN(C)c1cc(I)cc(OC2CC2)c1 ZINC000095725298 185383450 /nfs/dbraw/zinc/38/34/50/185383450.db2.gz HSIPVXCPFRENEP-UHFFFAOYSA-N 0 0 303.143 2.898 10 0 DFAERN CC(=O)Nc1cc(C=O)cc(CCNC(=O)OC(C)(C)C)c1 ZINC000095764897 185384025 /nfs/dbraw/zinc/38/40/25/185384025.db2.gz VSEBDHGQWDFKDC-UHFFFAOYSA-N 0 0 306.362 2.525 10 0 DFAERN CC(C)(C)OC(=O)NCCc1cc(C(F)(F)F)cc(C=O)n1 ZINC000095767885 185384043 /nfs/dbraw/zinc/38/40/43/185384043.db2.gz PDQRQDNVNTVDJW-UHFFFAOYSA-N 0 0 318.295 2.980 10 0 DFAERN CCn1ccc(Cn2nc(Br)c3c2cccc3N)n1 ZINC000218822148 398346654 /nfs/dbraw/zinc/34/66/54/398346654.db2.gz ZGTFWJGHDADMIA-UHFFFAOYSA-N 0 0 320.194 2.646 10 0 DFAERN CCCC(=O)c1cnn(-c2ccc(N)c(C(=O)OC)c2)c1C ZINC000225085432 398348039 /nfs/dbraw/zinc/34/80/39/398348039.db2.gz KFPMUZYKGFSMMY-UHFFFAOYSA-N 0 0 301.346 2.532 10 0 DFAERN COc1ccc([C@@]2(C)N(O)[C@H](C)C(c3ccccc3)=[N+]2[O-])cc1 ZINC000225403004 398348279 /nfs/dbraw/zinc/34/82/79/398348279.db2.gz VGNXZUJVFSLWTM-ACJLOTCBSA-N 0 0 313.377 2.852 10 0 DFAERN C[C@H]1N(C(=O)C[C@H]2CCCCC(=O)N2)CCC12CCOCC2 ZINC000328676208 231303596 /nfs/dbraw/zinc/30/35/96/231303596.db2.gz RMSZJNWKACBXRS-ZIAGYGMSSA-N 0 0 308.422 2.693 10 0 DFAERN OCCCNc1ccc(Cl)cc1I ZINC000230184656 398356681 /nfs/dbraw/zinc/35/66/81/398356681.db2.gz KZDMOXHTQMBXQV-UHFFFAOYSA-N 0 0 311.550 2.739 10 0 DFAERN Fc1ccccc1Cc1nc(I)ns1 ZINC000230111529 398356742 /nfs/dbraw/zinc/35/67/42/398356742.db2.gz KAVQEKZCIAWYFX-UHFFFAOYSA-N 0 0 320.130 2.873 10 0 DFAERN Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)C[C@@H]1CCCCC(=O)N1 ZINC000328684034 231307279 /nfs/dbraw/zinc/30/72/79/231307279.db2.gz WMTRIKNDVPBQMU-UONOGXRCSA-N 0 0 318.421 2.979 10 0 DFAERN CCc1ccc(S(N)(=O)=O)c(C(F)(F)F)c1C(F)(F)F ZINC000514281534 398357796 /nfs/dbraw/zinc/35/77/96/398357796.db2.gz RZSOQKGQSWGGOI-UHFFFAOYSA-N 0 0 321.242 2.934 10 0 DFAERN Cc1cc(C(F)(F)F)c(C(F)(F)F)c(S(N)(=O)=O)c1 ZINC000514281248 398357800 /nfs/dbraw/zinc/35/78/00/398357800.db2.gz TWDVBMLMAZRLJD-UHFFFAOYSA-N 0 0 307.215 2.680 10 0 DFAERN Cc1cc(S(N)(=O)=O)c(C(F)(F)F)cc1C(F)(F)F ZINC000514281137 398357805 /nfs/dbraw/zinc/35/78/05/398357805.db2.gz PYLXJADTSHYAJP-UHFFFAOYSA-N 0 0 307.215 2.680 10 0 DFAERN O=C(NCc1ccccc1)Nc1cnc(Br)cn1 ZINC000232304840 398358231 /nfs/dbraw/zinc/35/82/31/398358231.db2.gz IQZMLZTWYRIZJN-UHFFFAOYSA-N 0 0 307.151 2.561 10 0 DFAERN O=C(c1cn2c(n1)CCCC2)N1CCC[C@@H](c2nccs2)C1 ZINC000328699950 231312016 /nfs/dbraw/zinc/31/20/16/231312016.db2.gz IKPAIFPEMYEWQW-GFCCVEGCSA-N 0 0 316.430 2.696 10 0 DFAERN N#Cc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1Cl ZINC000226087212 398350912 /nfs/dbraw/zinc/35/09/12/398350912.db2.gz DIDZJVJNCOMTJY-UHFFFAOYSA-N 0 0 317.757 2.798 10 0 DFAERN [O-][n+]1cccc(CNc2ccc(Cl)c(Br)n2)c1 ZINC000226077809 398350973 /nfs/dbraw/zinc/35/09/73/398350973.db2.gz XZUDJWVPHMSICG-UHFFFAOYSA-N 0 0 314.570 2.743 10 0 DFAERN OCc1nc(-c2ccc(I)cc2)cs1 ZINC000228837302 398354320 /nfs/dbraw/zinc/35/43/20/398354320.db2.gz IXSHOWJGXLVQQE-UHFFFAOYSA-N 0 0 317.151 2.907 10 0 DFAERN CO[C@@H](C(=O)N(C)C[C@@H](O)c1ccc(F)cc1)c1ccccc1 ZINC000087508100 185227406 /nfs/dbraw/zinc/22/74/06/185227406.db2.gz BCZQCARAIZDFSO-IAGOWNOFSA-N 0 0 317.360 2.705 10 0 DFAERN Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)C[C@H]1CCCCNC1=O ZINC000328769777 231337079 /nfs/dbraw/zinc/33/70/79/231337079.db2.gz IPCBWQWHCOGTPW-ZIAGYGMSSA-N 0 0 318.421 2.837 10 0 DFAERN Nc1noc(-c2cc(Br)sc2Br)n1 ZINC000236386770 398361424 /nfs/dbraw/zinc/36/14/24/398361424.db2.gz HYXGYRGBEAIZIM-UHFFFAOYSA-N 0 0 324.985 2.905 10 0 DFAERN Nc1noc(-c2cc(Br)cc(Br)c2)n1 ZINC000236386250 398361976 /nfs/dbraw/zinc/36/19/76/398361976.db2.gz IRAAFQQMWRSGJV-UHFFFAOYSA-N 0 0 318.956 2.844 10 0 DFAERN O=C(C[C@H]1CCCCNC1=O)N1CCO[C@@H](c2ccccc2)C1 ZINC000328798131 231350476 /nfs/dbraw/zinc/35/04/76/231350476.db2.gz WKNLXZQGAFLFJN-HZPDHXFCSA-N 0 0 316.401 2.733 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(C(=O)Cc2ccccn2)CC1 ZINC000066346403 398370931 /nfs/dbraw/zinc/37/09/31/398370931.db2.gz YKTXWQRTFBQZTL-UHFFFAOYSA-N 0 0 304.390 2.840 10 0 DFAERN C[C@@H]1CN(S(=O)(=O)c2cnc3ccc(F)cc3c2)C[C@H]1C ZINC000329225373 231474654 /nfs/dbraw/zinc/47/46/54/231474654.db2.gz DASYHJCONPQHQM-GHMZBOCLSA-N 0 0 308.378 2.650 10 0 DFAERN O=C(C[C@H]1CCCCNC1=O)N1CCCC[C@@H]1c1cn[nH]c1 ZINC000329297037 231492469 /nfs/dbraw/zinc/49/24/69/231492469.db2.gz TWNRBOIZXFKXCS-TZMCWYRMSA-N 0 0 304.394 2.610 10 0 DFAERN COC(=O)Cc1ccc(I)cc1Cl ZINC000238392074 398377578 /nfs/dbraw/zinc/37/75/78/398377578.db2.gz WSYGJJNTOXCHQD-UHFFFAOYSA-N 0 0 310.518 2.660 10 0 DFAERN COc1cnc(OC(F)(F)F)c(I)c1 ZINC000238342046 398377687 /nfs/dbraw/zinc/37/76/87/398377687.db2.gz BHBQUBKCXRQVAO-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN COC(=O)Cc1cc(Cl)cc(I)c1 ZINC000238387403 398377790 /nfs/dbraw/zinc/37/77/90/398377790.db2.gz FUEDJTPPLMVJFK-UHFFFAOYSA-N 0 0 310.518 2.660 10 0 DFAERN C[C@H](CS(=O)(=O)N1CCC[C@H]1c1ncc[nH]1)c1ccccc1 ZINC000329465550 231537844 /nfs/dbraw/zinc/53/78/44/231537844.db2.gz RKQQVNFLFVBJGF-HIFRSBDPSA-N 0 0 319.430 2.680 10 0 DFAERN CCOc1c2ccc(C(=O)NCc3ccccc3)cc2nn1C ZINC000090473274 185298440 /nfs/dbraw/zinc/29/84/40/185298440.db2.gz OHRPZSVAHZJSDC-UHFFFAOYSA-N 0 0 309.369 2.902 10 0 DFAERN COc1cc2nc(C=Cc3cccnc3)[nH]c(=O)c2cc1OC ZINC000090529413 185300509 /nfs/dbraw/zinc/30/05/09/185300509.db2.gz ITZIVKKUULXAGY-AATRIKPKSA-N 0 0 309.325 2.506 10 0 DFAERN O=C([O-])N(C[C@@H](O)C[NH+]1CCCCC1)c1cccc(Cl)c1 ZINC000090697059 185309781 /nfs/dbraw/zinc/30/97/81/185309781.db2.gz WTPIRBSLQAXWML-AWEZNQCLSA-N 0 0 312.797 2.671 10 0 DFAERN COC(=O)N[C@H](c1cccc(F)c1)[C@]1(C(C)=O)CCCC1=O ZINC000007992378 190629738 /nfs/dbraw/zinc/62/97/38/190629738.db2.gz PGQIJTIFUFRYIX-ZBFHGGJFSA-N 0 0 307.321 2.551 10 0 DFAERN O=C1Nc2ccc(Br)cc2[C@@]12OCCCS2 ZINC000015042526 398392433 /nfs/dbraw/zinc/39/24/33/398392433.db2.gz WJJDNGXDTCTXFG-NSHDSACASA-N 0 0 300.177 2.708 10 0 DFAERN CCc1nc(C(=O)N2CCN[C@@H](c3cccc(Cl)c3)C2)co1 ZINC000328675550 529708363 /nfs/dbraw/zinc/70/83/63/529708363.db2.gz KSJICDOSMVIRAO-CYBMUJFWSA-N 0 0 319.792 2.677 10 0 DFAERN Cc1csc(N(C(=O)C[C@@H](C)N2CCCCC2=O)C2CC2)n1 ZINC000330030531 231692269 /nfs/dbraw/zinc/69/22/69/231692269.db2.gz RUJBCVBCGSMYFO-GFCCVEGCSA-N 0 0 321.446 2.738 10 0 DFAERN CC(=NNC(=O)COc1ccc(Cl)cc1)c1cccc(N)c1 ZINC000257354721 398427716 /nfs/dbraw/zinc/42/77/16/398427716.db2.gz ZKNUBFFJYJDTCD-UHFFFAOYSA-N 0 0 317.776 2.841 10 0 DFAERN COCn1cc(F)c2c1ncnc2NCc1ccc(OC)cc1 ZINC000584907029 398431378 /nfs/dbraw/zinc/43/13/78/398431378.db2.gz SWNGEYVJHIGFNL-UHFFFAOYSA-N 0 0 316.336 2.795 10 0 DFAERN NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000024869134 398435489 /nfs/dbraw/zinc/43/54/89/398435489.db2.gz PYHLRRBWEOKXOY-UHFFFAOYSA-N 0 0 311.454 2.637 10 0 DFAERN Cc1nc(COc2ccc(Br)cc2[C@H](C)O)no1 ZINC000052068343 190682070 /nfs/dbraw/zinc/68/20/70/190682070.db2.gz BUZVUMCADWDNQI-ZETCQYMHSA-N 0 0 313.151 2.773 10 0 DFAERN FC1(F)CC[C@H](c2nnc(I)o2)C1 ZINC000301029393 398493494 /nfs/dbraw/zinc/49/34/94/398493494.db2.gz UDSWWYZTCQVAFT-BYPYZUCNSA-N 0 0 300.046 2.577 10 0 DFAERN Cc1c(I)cccc1NCC(C)(C)O ZINC000301001437 398493719 /nfs/dbraw/zinc/49/37/19/398493719.db2.gz XWOGYROVHMYMOP-UHFFFAOYSA-N 0 0 305.159 2.782 10 0 DFAERN OCc1c(F)c(Br)cc(Br)c1F ZINC000307288381 398510788 /nfs/dbraw/zinc/51/07/88/398510788.db2.gz BWCXAQRFWWGUEO-UHFFFAOYSA-N 0 0 301.912 2.982 10 0 DFAERN O=C1C[C@H](c2cc(Br)cc(Br)c2)N1 ZINC000307352179 398510957 /nfs/dbraw/zinc/51/09/57/398510957.db2.gz BUUXXXYKTWLBSB-MRVPVSSYSA-N 0 0 304.969 2.773 10 0 DFAERN CO[C@@H](C)C(=O)Nc1cccc(I)c1C ZINC000307274239 398510992 /nfs/dbraw/zinc/51/09/92/398510992.db2.gz YSYFYHILZISSOC-QMMMGPOBSA-N 0 0 319.142 2.573 10 0 DFAERN c1cc2c(ncnc2NC[C@@H]2CCCN2c2cccnn2)s1 ZINC000069816671 190824014 /nfs/dbraw/zinc/82/40/14/190824014.db2.gz XTJHBROHALVOJO-NSHDSACASA-N 0 0 312.402 2.562 10 0 DFAERN CCN(CC)C(=O)C[C@@H](Br)C(=O)c1ccccc1 ZINC000034465691 398548395 /nfs/dbraw/zinc/54/83/95/398548395.db2.gz OBFPQIZMBITNHF-GFCCVEGCSA-N 0 0 312.207 2.891 10 0 DFAERN OC1CCC(Nc2nc(-c3ccncc3)nc3[nH]ccc32)CC1 ZINC000034006617 398547454 /nfs/dbraw/zinc/54/74/54/398547454.db2.gz GKISFMUVBPXFRR-UHFFFAOYSA-N 0 0 309.373 2.735 10 0 DFAERN CC(C)(C)OC(=O)c1ccc(I)cn1 ZINC000036462209 398553125 /nfs/dbraw/zinc/55/31/25/398553125.db2.gz HZMYUTRZBHUYBF-UHFFFAOYSA-N 0 0 305.115 2.642 10 0 DFAERN CN(CCO)c1cc(-c2ccccn2)nc(-c2ccccn2)c1 ZINC000038958484 398557873 /nfs/dbraw/zinc/55/78/73/398557873.db2.gz NYUGZPSNSKHMGS-UHFFFAOYSA-N 0 0 306.369 2.634 10 0 DFAERN Cc1cc(C)cc(OCCn2c3ccccc3c(=O)oc2=O)c1 ZINC000039288661 398559086 /nfs/dbraw/zinc/55/90/86/398559086.db2.gz DKWYTECUKHMTFA-UHFFFAOYSA-N 0 0 311.337 2.651 10 0 DFAERN OCc1nnn(-c2cccc(C(F)(F)F)c2)c1-c1ccncc1 ZINC000070457252 190896616 /nfs/dbraw/zinc/89/66/16/190896616.db2.gz JIAPAEKGYBGWFF-UHFFFAOYSA-N 0 0 320.274 2.840 10 0 DFAERN CC(C)(C)OC(=O)N[C@H]1CCN(CC(=O)c2cccc(F)c2)C1 ZINC000070459791 398595119 /nfs/dbraw/zinc/59/51/19/398595119.db2.gz WBTCPSBKLZRTPU-AWEZNQCLSA-N 0 0 322.380 2.607 10 0 DFAERN Fc1cccc(Cc2nnc(I)s2)c1 ZINC000071052216 398609591 /nfs/dbraw/zinc/60/95/91/398609591.db2.gz FUMVWCWTTBGTDD-UHFFFAOYSA-N 0 0 320.130 2.873 10 0 DFAERN Cn1cc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cn1 ZINC000072117006 191038793 /nfs/dbraw/zinc/03/87/93/191038793.db2.gz AQPVZDUZQVWOEP-UHFFFAOYSA-N 0 0 302.341 2.934 10 0 DFAERN CNc1ccc(C(=O)Nc2ccncc2Br)cn1 ZINC000147814737 186041900 /nfs/dbraw/zinc/04/19/00/186041900.db2.gz KXRDXWMCVNGEFK-UHFFFAOYSA-N 0 0 307.151 2.533 10 0 DFAERN O=C(CN1CCN(Cc2cccc(F)c2)CC1)c1cccs1 ZINC000044440930 398643322 /nfs/dbraw/zinc/64/33/22/398643322.db2.gz DQWXBVLCHZGEDS-UHFFFAOYSA-N 0 0 318.417 2.888 10 0 DFAERN O=C(CN1CCN(Cc2cc(F)ccc2F)CC1)c1ccco1 ZINC000044440907 398643578 /nfs/dbraw/zinc/64/35/78/398643578.db2.gz LCVCRJCQPLTANI-UHFFFAOYSA-N 0 0 320.339 2.558 10 0 DFAERN CCCc1nnsc1C(=O)Nc1nc2c(s1)C(=O)CCC2 ZINC000044450620 398644310 /nfs/dbraw/zinc/64/43/10/398644310.db2.gz QWLMVFRSIJIDHC-UHFFFAOYSA-N 0 0 322.415 2.718 10 0 DFAERN Cc1ccc(S(=O)(=O)Oc2n[nH]c(C=O)c2C(C)(C)C)cc1 ZINC000096028274 398659733 /nfs/dbraw/zinc/65/97/33/398659733.db2.gz TYIYXMDOWFPVOS-UHFFFAOYSA-N 0 0 322.386 2.596 10 0 DFAERN COC(=O)c1cc(OC(F)(F)F)cc(Br)n1 ZINC000381109695 398660204 /nfs/dbraw/zinc/66/02/04/398660204.db2.gz ZPBOCSAUQKWVMM-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN CCCNC(=O)N1CCCC[C@H]1c1nncn1-c1ccccc1 ZINC000097941612 398669724 /nfs/dbraw/zinc/66/97/24/398669724.db2.gz HZHGXMJBPSOFIB-HNNXBMFYSA-N 0 0 313.405 2.914 10 0 DFAERN CCSc1nc2nccc(-c3ccc4c(c3)OCO4)n2n1 ZINC000072439819 191167661 /nfs/dbraw/zinc/16/76/61/191167661.db2.gz JMUMSFNNNZUVSB-UHFFFAOYSA-N 0 0 300.343 2.632 10 0 DFAERN c1cc2c(cc1-c1nc3ncc4c(n3n1)CCCCC4)OCCO2 ZINC000072472295 191175246 /nfs/dbraw/zinc/17/52/46/191175246.db2.gz NEQIPFJOHRFTRK-UHFFFAOYSA-N 0 0 322.368 2.831 10 0 DFAERN Cc1nn(C)c2ncc3c(c12)C(=O)N(c1ccc(C)c(C)c1)C3=O ZINC000072467934 191175894 /nfs/dbraw/zinc/17/58/94/191175894.db2.gz TVJZIMNCZPTXBC-UHFFFAOYSA-N 0 0 320.352 2.694 10 0 DFAERN CCc1c(I)c(C#N)ccc1C(=O)OC ZINC000396163253 398679962 /nfs/dbraw/zinc/67/99/62/398679962.db2.gz ROQJRSNUIYBXIH-UHFFFAOYSA-N 0 0 315.110 2.512 10 0 DFAERN CCOC(=O)c1cc(C#N)c(I)cc1C ZINC000396163422 398680010 /nfs/dbraw/zinc/68/00/10/398680010.db2.gz QJRHESVBWSMEOA-UHFFFAOYSA-N 0 0 315.110 2.648 10 0 DFAERN O=C(c1cc(F)c(F)c(F)c1F)N1CC[C@H](c2ncc[nH]2)C1 ZINC000404272463 398691870 /nfs/dbraw/zinc/69/18/70/398691870.db2.gz LMNUVQXONKIKIQ-ZETCQYMHSA-N 0 0 313.254 2.596 10 0 DFAERN O=C(NC[C@@H]1CCCS1)N[C@H]1CCO[C@H]1c1ccccc1 ZINC000125123590 282876463 /nfs/dbraw/zinc/87/64/63/282876463.db2.gz LVLLFRBVGCOZRU-KKUMJFAQSA-N 0 0 306.431 2.711 10 0 DFAERN O=C(c1ccco1)N1CCC(F)(F)[C@@H](COc2ccccn2)C1 ZINC000409421602 398696281 /nfs/dbraw/zinc/69/62/81/398696281.db2.gz RJNDZOWKJNJKDX-GFCCVEGCSA-N 0 0 322.311 2.851 10 0 DFAERN CC[C@H](C)c1nnc(N2CC(=O)N[C@H]3CCCC[C@@H]32)n1C(C)C ZINC000428198657 398703174 /nfs/dbraw/zinc/70/31/74/398703174.db2.gz ZGVUPJAWUAQNKT-IHRRRGAJSA-N 0 0 319.453 2.620 10 0 DFAERN CCCCN(C)C(=O)c1sc2ncn(CC)c(=O)c2c1C ZINC000002921648 180970260 /nfs/dbraw/zinc/97/02/60/180970260.db2.gz WTYHMQAQQPPBRO-UHFFFAOYSA-N 0 0 307.419 2.658 10 0 DFAERN CC(=O)OCC[C@@H]1SC(=S)N(C2CCCCC2)[C@@]1(C)O ZINC000003616253 181041481 /nfs/dbraw/zinc/04/14/81/181041481.db2.gz FCKYDENAUOZGHB-JSGCOSHPSA-N 0 0 317.476 2.683 10 0 DFAERN Cc1cc(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)no1 ZINC000003908638 181056501 /nfs/dbraw/zinc/05/65/01/181056501.db2.gz OMJPNBHNGGQHLH-UHFFFAOYSA-N 0 0 300.293 2.619 10 0 DFAERN CNC(=O)c1ccsc1NC(=O)COc1ccc(Cl)cc1 ZINC000004281822 181092958 /nfs/dbraw/zinc/09/29/58/181092958.db2.gz XOTXTAIQUCQJFM-UHFFFAOYSA-N 0 0 324.789 2.779 10 0 DFAERN O=C(CC1=NC(=O)CS1)Nc1cc(Cl)ccc1Cl ZINC000004540129 181121705 /nfs/dbraw/zinc/12/17/05/181121705.db2.gz SKOHSLJCTKPDCZ-UHFFFAOYSA-N 0 0 303.170 2.994 10 0 DFAERN NC(=O)C[S@](=O)Cc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000073329751 191305092 /nfs/dbraw/zinc/30/50/92/191305092.db2.gz BDNVWTNRGMPIDN-FQEVSTJZSA-N 0 0 307.802 2.741 10 0 DFAERN CCOc1ccc(NC(=O)[C@H]2NC(=O)C[C@H]2c2ccccc2)cc1 ZINC000004928692 181174328 /nfs/dbraw/zinc/17/43/28/181174328.db2.gz UWVPSGODTUAAKQ-WMZOPIPTSA-N 0 0 324.380 2.696 10 0 DFAERN O=C1N(c2ccc3c(c2)OC(F)(F)O3)CCC12CCC(=O)CC2 ZINC000112936904 398737619 /nfs/dbraw/zinc/73/76/19/398737619.db2.gz OUAVFJZBKXHCNS-UHFFFAOYSA-N 0 0 323.295 2.874 10 0 DFAERN CCc1ccc(-n2c(=O)[nH]c3nc(SC)sc3c2=O)cc1 ZINC000073666935 191338918 /nfs/dbraw/zinc/33/89/18/191338918.db2.gz UPFBRHMVPVQGIS-UHFFFAOYSA-N 0 0 319.411 2.832 10 0 DFAERN Cc1nc(-c2ccc(C(F)(F)F)cc2)n2c(=O)[nH]nc2c1C ZINC000073694862 191342020 /nfs/dbraw/zinc/34/20/20/191342020.db2.gz YDBYCHYTLNTVGX-UHFFFAOYSA-N 0 0 308.263 2.720 10 0 DFAERN CCc1cc2n[nH]c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073694858 191342035 /nfs/dbraw/zinc/34/20/35/191342035.db2.gz NBDFLUOOMPTURZ-UHFFFAOYSA-N 0 0 308.263 2.666 10 0 DFAERN O=C(c1ccc2cc(Br)ccc2n1)n1ccnc1 ZINC000073711800 191347352 /nfs/dbraw/zinc/34/73/52/191347352.db2.gz SWQOPEMFFBMJIA-UHFFFAOYSA-N 0 0 302.131 2.882 10 0 DFAERN O=C(OCc1ccccc1)[C@@H]1CCN(Cc2ccccc2)CC1=O ZINC000113637999 398740044 /nfs/dbraw/zinc/74/00/44/398740044.db2.gz CLACVADEAABMRD-GOSISDBHSA-N 0 0 323.392 2.821 10 0 DFAERN CCNC(=O)[C@H](C)c1ccc(C#Cc2cnc(Cl)nc2)cc1 ZINC000113867298 398741518 /nfs/dbraw/zinc/74/15/18/398741518.db2.gz LGUMFUWMCQUDBG-GFCCVEGCSA-N 0 0 313.788 2.769 10 0 DFAERN CC1=N[C@](c2ccc(F)c(Br)c2)(C2CC2)NC1=N ZINC000114868963 398748490 /nfs/dbraw/zinc/74/84/90/398748490.db2.gz IGVDYDXIJRBKSL-CYBMUJFWSA-N 0 0 310.170 2.983 10 0 DFAERN CC[C@@H](Cc1ccccc1)NC(=O)Cn1cc2c(n1)CCCC2 ZINC000005147477 181209404 /nfs/dbraw/zinc/20/94/04/181209404.db2.gz KPVSTJCMESCCTJ-KRWDZBQOSA-N 0 0 311.429 2.899 10 0 DFAERN COc1cc(CSc2nc(C)c(C)c(=O)[nH]2)cc(OC)c1 ZINC000005155281 181210786 /nfs/dbraw/zinc/21/07/86/181210786.db2.gz NOBXHORXLLQLEI-UHFFFAOYSA-N 0 0 306.387 2.696 10 0 DFAERN CCC(=O)N1CCN(c2nc3c(s2)c(C)ccc3C)CC1 ZINC000005182476 181214571 /nfs/dbraw/zinc/21/45/71/181214571.db2.gz KRORLQVIXCMXTD-UHFFFAOYSA-N 0 0 303.431 2.972 10 0 DFAERN FC(F)(F)Cn1cnc(Nc2nc(Cl)nc(Cl)n2)c1 ZINC000116062999 398758068 /nfs/dbraw/zinc/75/80/68/398758068.db2.gz NKTMICSWPZNJDI-UHFFFAOYSA-N 0 0 313.070 2.681 10 0 DFAERN Cc1sc2[nH]c(SCC(=O)OC(C)C)nc(=O)c2c1C ZINC000005237713 181219949 /nfs/dbraw/zinc/21/99/49/181219949.db2.gz XYJFNNBXNKYIDM-UHFFFAOYSA-N 0 0 312.416 2.645 10 0 DFAERN CC(C)(O)[C@@H](C(=O)[O-])[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000116524801 398761457 /nfs/dbraw/zinc/76/14/57/398761457.db2.gz MVKIWIZQNXUGKX-QGZVFWFLSA-N 0 0 313.397 2.913 10 0 DFAERN O=C(NCCO)N[C@@H]1c2ccccc2CSc2ccccc21 ZINC000005776507 181282972 /nfs/dbraw/zinc/28/29/72/181282972.db2.gz GFMVMMLCZYNFJW-MRXNPFEDSA-N 0 0 314.410 2.673 10 0 DFAERN Cc1nc2cc(Br)cc(S(=O)(=O)Cl)c2o1 ZINC000130551878 398845905 /nfs/dbraw/zinc/84/59/05/398845905.db2.gz WYSWLDNFUNASRC-UHFFFAOYSA-N 0 0 310.556 2.826 10 0 DFAERN CC(C)(C)[C@@H](NN)c1cccc(I)c1 ZINC000132744123 398858422 /nfs/dbraw/zinc/85/84/22/398858422.db2.gz IQUWJHCHTYCWRP-JTQLQIEISA-N 0 0 304.175 2.842 10 0 DFAERN CCOC(=O)c1cc(I)cc(C)c1F ZINC000132039260 398854807 /nfs/dbraw/zinc/85/48/07/398854807.db2.gz WLULJPAEOLYGSN-UHFFFAOYSA-N 0 0 308.090 2.915 10 0 DFAERN O=C1CSC[C@@H]1Cc1ccc(I)cc1 ZINC000134564220 398866330 /nfs/dbraw/zinc/86/63/30/398866330.db2.gz UCTYKKUESSNQNO-VIFPVBQESA-N 0 0 318.179 2.766 10 0 DFAERN Cc1nccn1Cc1ccc(Nc2nc3[nH]ccc3c(=O)[nH]2)cc1 ZINC000140440934 398890234 /nfs/dbraw/zinc/89/02/34/398890234.db2.gz XULKOURFIBAGHK-UHFFFAOYSA-N 0 0 320.356 2.960 10 0 DFAERN CCOC(=O)[C@@H](C)S(=O)(=O)c1ccc(-c2ccco2)cc1 ZINC000140771697 398892449 /nfs/dbraw/zinc/89/24/49/398892449.db2.gz GCIQGWFJVYVPHC-LLVKDONJSA-N 0 0 308.355 2.672 10 0 DFAERN COc1ccc(NC(SC)=C2C(=O)OC(C)(C)OC2=O)cc1 ZINC000141661070 398896725 /nfs/dbraw/zinc/89/67/25/398896725.db2.gz KTCBJSCUSBZPLW-UHFFFAOYSA-N 0 0 323.370 2.518 10 0 DFAERN Nc1c([N+](=O)[O-])cc(Br)c(F)c1[C@@H]1CCCO1 ZINC000143012609 398900768 /nfs/dbraw/zinc/90/07/68/398900768.db2.gz XKKAUGJSYBOLGO-ZETCQYMHSA-N 0 0 305.103 2.930 10 0 DFAERN NC(=O)[C@@H](Nc1cncc(Br)c1)c1ccsc1 ZINC000145098773 398907715 /nfs/dbraw/zinc/90/77/15/398907715.db2.gz JESABFLSNSIPPJ-JTQLQIEISA-N 0 0 312.192 2.544 10 0 DFAERN Clc1ccc(OC2CN(c3ccc4ccccc4n3)C2)nn1 ZINC000146326135 398909581 /nfs/dbraw/zinc/90/95/81/398909581.db2.gz ZUMPRPLCTHFGNT-UHFFFAOYSA-N 0 0 312.760 2.946 10 0 DFAERN COc1cccc(CC(=O)NC[C@@H]2CCCO[C@@H]2C(C)(C)C)n1 ZINC000185686630 283463587 /nfs/dbraw/zinc/46/35/87/283463587.db2.gz RVRKPALNLXFWNU-GUYCJALGSA-N 0 0 320.433 2.590 10 0 DFAERN Nc1ncc(-c2cccnc2)nc1-c1n[nH]c(-c2cccs2)n1 ZINC000148157648 398914882 /nfs/dbraw/zinc/91/48/82/398914882.db2.gz SMOZJQGWBZCYSO-UHFFFAOYSA-N 0 0 321.369 2.634 10 0 DFAERN COc1ccc(C(F)(F)F)c(I)n1 ZINC000148586347 398915906 /nfs/dbraw/zinc/91/59/06/398915906.db2.gz JFTDRAVKTXTOHD-UHFFFAOYSA-N 0 0 303.021 2.714 10 0 DFAERN Cc1nc(CC2CC2)sc1C(=O)N(C)[C@@H](C)c1cnn(C)c1 ZINC000188678833 200286285 /nfs/dbraw/zinc/28/62/85/200286285.db2.gz SURUCXSKOBJKRQ-NSHDSACASA-N 0 0 318.446 2.971 10 0 DFAERN Clc1noc(-c2ccccc2I)n1 ZINC000158582388 398958631 /nfs/dbraw/zinc/95/86/31/398958631.db2.gz JHIRVDOCQHNOEW-UHFFFAOYSA-N 0 0 306.490 2.995 10 0 DFAERN CC1(c2ccccc2)CCN(C(=O)c2cnn3ccncc23)CC1 ZINC000193672093 201099383 /nfs/dbraw/zinc/09/93/83/201099383.db2.gz IWDNKMHDOJJAJZ-UHFFFAOYSA-N 0 0 320.396 2.923 10 0 DFAERN COC(=O)c1cc(Cl)c(F)cc1I ZINC000162711803 398983057 /nfs/dbraw/zinc/98/30/57/398983057.db2.gz TYMYAMHMNSAPHK-UHFFFAOYSA-N 0 0 314.481 2.870 10 0 DFAERN O=C(Nc1ccc2cc[nH]c2c1)N1CCC[C@H](Cn2ccnn2)C1 ZINC000194355905 201209032 /nfs/dbraw/zinc/20/90/32/201209032.db2.gz RVCMLCJHKQFRHK-ZDUSSCGKSA-N 0 0 324.388 2.704 10 0 DFAERN Clc1ccc(-c2nsc(I)n2)nc1 ZINC000166086397 398993692 /nfs/dbraw/zinc/99/36/92/398993692.db2.gz YZYPMWORQZVYQC-UHFFFAOYSA-N 0 0 323.546 2.858 10 0 DFAERN Fc1ccccc1Cc1nsc(I)n1 ZINC000166060872 398993759 /nfs/dbraw/zinc/99/37/59/398993759.db2.gz XILMWDCHYUTEHH-UHFFFAOYSA-N 0 0 320.130 2.873 10 0 DFAERN Nc1ccc(-c2cnc(N)c(-c3nc4ccccc4[nH]3)c2)cn1 ZINC000168199739 398995288 /nfs/dbraw/zinc/99/52/88/398995288.db2.gz CXDRRVFHKOBUTJ-UHFFFAOYSA-N 0 0 302.341 2.851 10 0 DFAERN Cc1cc(Cl)ccc1OCC(=O)NC(=S)NC(C)(C)C ZINC000006501030 181346809 /nfs/dbraw/zinc/34/68/09/181346809.db2.gz VWERRTHCDDUDIZ-UHFFFAOYSA-N 0 0 314.838 2.816 10 0 DFAERN C[NH2+][C@H](c1csc(I)c1)C1=CCCO1 ZINC000168443989 398996400 /nfs/dbraw/zinc/99/64/00/398996400.db2.gz BPEMNERTBOKAKW-SNVBAGLBSA-N 0 0 321.183 2.917 10 0 DFAERN CN(C)c1noc(COC(=O)/C=C\c2ccc(Cl)cc2)n1 ZINC000606441550 399070367 /nfs/dbraw/zinc/07/03/67/399070367.db2.gz PYURAIUBPGPIPW-YVMONPNESA-N 0 0 307.737 2.546 10 0 DFAERN CC(=O)CCSc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000007041821 181433615 /nfs/dbraw/zinc/43/36/15/181433615.db2.gz KSGRPKYYQCWYJO-UHFFFAOYSA-N 0 0 308.428 2.935 10 0 DFAERN O=C(NCc1ccncc1)N1CC2(CCOCC2)c2ccccc21 ZINC000190250206 284010927 /nfs/dbraw/zinc/01/09/27/284010927.db2.gz UZNGETOSUUXUCK-UHFFFAOYSA-N 0 0 323.396 2.860 10 0 DFAERN CO[C@](C)(/C=C\c1cccc2[nH]cc(/C=C\[N+](=O)[O-])c21)CO ZINC000255998278 202918315 /nfs/dbraw/zinc/91/83/15/202918315.db2.gz QYEAUKDFOCSYPA-XGGKJLMTSA-N 0 0 302.330 2.826 10 0 DFAERN CC(C)[C@@H]1OC[C@H]2[C@@H](CO1)C2(Br)Br ZINC000256003798 202919584 /nfs/dbraw/zinc/91/95/84/202919584.db2.gz UDSAPMLFQNIXGP-JIGDXULJSA-N 0 0 314.017 2.747 10 0 DFAERN C[C@@H](NS(=O)(=O)c1ccc2c(c1)CCCC2)c1ccncc1 ZINC000007059247 181436281 /nfs/dbraw/zinc/43/62/81/181436281.db2.gz CHCATCNKHTVDJC-CYBMUJFWSA-N 0 0 316.426 3.000 10 0 DFAERN COc1ccc(-n2nnc(-c3ccc(F)cc3F)c2N)cc1 ZINC000059111172 399107806 /nfs/dbraw/zinc/10/78/06/399107806.db2.gz XWFJEDOALHUHHM-UHFFFAOYSA-N 0 0 302.284 2.803 10 0 DFAERN CC(C)COc1ccc(C(=O)NC(=S)N2CCCC2)cc1 ZINC000007610880 181479505 /nfs/dbraw/zinc/47/95/05/181479505.db2.gz FRHZTJVLMCNHLZ-UHFFFAOYSA-N 0 0 306.431 2.832 10 0 DFAERN CCOC(=O)c1ccc(CCC[C@@H](C(C)=O)C(=O)OCC)cc1 ZINC000060309269 399121458 /nfs/dbraw/zinc/12/14/58/399121458.db2.gz MHAJSYIZHUCEDT-INIZCTEOSA-N 0 0 320.385 2.954 10 0 DFAERN CN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2ncccc2O)C1 ZINC000095074480 193416027 /nfs/dbraw/zinc/41/60/27/193416027.db2.gz VZVGXDSHGDYMPA-LBPRGKRZSA-N 0 0 307.394 2.623 10 0 DFAERN O[C@@H]1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)C1 ZINC000095077703 193418203 /nfs/dbraw/zinc/41/82/03/193418203.db2.gz YQAOPFUXJSIGBL-OAHLLOKOSA-N 0 0 311.360 2.795 10 0 DFAERN CC(C)(C)OC(=O)N1CCC([S@@](=O)Cc2ccncc2)CC1 ZINC000095083687 193419050 /nfs/dbraw/zinc/41/90/50/193419050.db2.gz FIEITSYOBBIAHG-JOCHJYFZSA-N 0 0 324.446 2.730 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H](COCc2cnccn2)C1 ZINC000095085482 193419581 /nfs/dbraw/zinc/41/95/81/193419581.db2.gz BVHZFGQINSGGKW-ZDUSSCGKSA-N 0 0 307.394 2.640 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H](CNc2ncccc2O)C1 ZINC000095085268 193419759 /nfs/dbraw/zinc/41/97/59/193419759.db2.gz AFSXRSWBXCUKRN-GFCCVEGCSA-N 0 0 307.394 2.846 10 0 DFAERN CCOC(=O)[C@@H]1N(C)C(Cl)=C2C=CN=C2N1c1ccccc1 ZINC000095936119 193451021 /nfs/dbraw/zinc/45/10/21/193451021.db2.gz HIFLQJSFBLYGEQ-OAHLLOKOSA-N 0 0 317.776 2.704 10 0 DFAERN CCN1C(=O)C2(OCCCO2)c2ccc(Cl)c(Cl)c21 ZINC000008046742 181522452 /nfs/dbraw/zinc/52/24/52/181522452.db2.gz KEHPYTNUDCMAER-UHFFFAOYSA-N 0 0 302.157 2.950 10 0 DFAERN CNC(=O)c1ccsc1NC(=O)CSCc1ccccc1 ZINC000010608468 181674921 /nfs/dbraw/zinc/67/49/21/181674921.db2.gz XWSMTPOUBJGSRB-UHFFFAOYSA-N 0 0 320.439 2.980 10 0 DFAERN COc1ccc2nc(-n3cnc4ccc(N)cc4c3=O)sc2c1 ZINC000011848677 181710163 /nfs/dbraw/zinc/71/01/63/181710163.db2.gz NQZUWLGQZBMPOI-UHFFFAOYSA-N 0 0 324.365 2.586 10 0 DFAERN CCOc1ccc(C=CC(=O)NC(=S)N2CCCCC2)cc1 ZINC000013620856 181869479 /nfs/dbraw/zinc/86/94/79/181869479.db2.gz OKUPBIUHEVVRFA-DHZHZOJOSA-N 0 0 318.442 2.986 10 0 DFAERN COC(=O)c1cccc(NC(=O)/C=C/c2csc(C)n2)c1 ZINC000014062149 181923086 /nfs/dbraw/zinc/92/30/86/181923086.db2.gz ZEVIYUWSSCTABR-VOTSOKGWSA-N 0 0 302.355 2.890 10 0 DFAERN CCC[C@@H](C)NC(=O)[C@@H]1CC(=O)N(c2cc(C)ccc2C)C1 ZINC000015464523 182004120 /nfs/dbraw/zinc/00/41/20/182004120.db2.gz WVQNWYHYGRBFQG-HUUCEWRRSA-N 0 0 302.418 2.961 10 0 DFAERN CCC[C@H](C)NC(=O)[C@@H]1CC(=O)N(c2cc(C)ccc2C)C1 ZINC000015464525 182003864 /nfs/dbraw/zinc/00/38/64/182003864.db2.gz WVQNWYHYGRBFQG-LSDHHAIUSA-N 0 0 302.418 2.961 10 0 DFAERN CC[C@@H]1CCCCN1C(=O)CSc1nc2cccnc2[nH]1 ZINC000015943312 182026114 /nfs/dbraw/zinc/02/61/14/182026114.db2.gz AUVLOOVMACTERR-LLVKDONJSA-N 0 0 304.419 2.841 10 0 DFAERN O=C1C[C@@H](Nc2ccccc2Cl)C(=O)N1c1ccc(O)cc1 ZINC000016901652 182063191 /nfs/dbraw/zinc/06/31/91/182063191.db2.gz XSGQTZCXKOCEIR-CQSZACIVSA-N 0 0 316.744 2.790 10 0 DFAERN CC(=O)c1cccc(NC(=O)[C@H](C)n2nnc3ccccc32)c1 ZINC000016898597 182062520 /nfs/dbraw/zinc/06/25/20/182062520.db2.gz LTNOXVMOERNNJF-NSHDSACASA-N 0 0 308.341 2.834 10 0 DFAERN Cc1ccccc1N[C@@H]1CC(=O)N(c2ccc(O)cc2C)C1=O ZINC000016901716 182063057 /nfs/dbraw/zinc/06/30/57/182063057.db2.gz RETZEXFWGQXCRQ-OAHLLOKOSA-N 0 0 310.353 2.753 10 0 DFAERN CCc1ccccc1N[C@@H]1CC(=O)N(c2ccc(O)cc2)C1=O ZINC000016901602 182063137 /nfs/dbraw/zinc/06/31/37/182063137.db2.gz SSQSHAASJZIFTI-MRXNPFEDSA-N 0 0 310.353 2.699 10 0 DFAERN O=c1[nH]c(=O)c2nc(-c3ccccc3)c(-c3ccccc3)nc2[nH]1 ZINC000018066151 182091288 /nfs/dbraw/zinc/09/12/88/182091288.db2.gz GOULKEOXQNZISP-UHFFFAOYSA-N 0 0 316.320 2.753 10 0 DFAERN CCc1cccc(CC)c1OC(=O)[C@H](CC)N1CCN(C)CC1 ZINC000019367339 182120017 /nfs/dbraw/zinc/12/00/17/182120017.db2.gz DJTFAQDJOUDTIZ-KRWDZBQOSA-N 0 0 318.461 2.743 10 0 DFAERN COc1cnc(N(C)Cc2ccccc2)nc1-c1ccnn1C ZINC000019838827 182155529 /nfs/dbraw/zinc/15/55/29/182155529.db2.gz QYRITTJNNVCGPJ-UHFFFAOYSA-N 0 0 309.373 2.522 10 0 DFAERN OCCn1nc(-c2ccccc2)c2cc(Br)cnc21 ZINC000019801837 182151976 /nfs/dbraw/zinc/15/19/76/182151976.db2.gz MCMYIYPWOSPTMF-UHFFFAOYSA-N 0 0 318.174 2.853 10 0 DFAERN Cc1cc(Br)cc(C)c1NCCN1CCOCC1 ZINC000020071198 182185196 /nfs/dbraw/zinc/18/51/96/182185196.db2.gz ARLUHANGKXNBAT-UHFFFAOYSA-N 0 0 313.239 2.810 10 0 DFAERN CCCNC(=O)[C@@H](C)Oc1ccc(Br)cc1C=O ZINC000020310699 182205712 /nfs/dbraw/zinc/20/57/12/182205712.db2.gz LOTZNRNFYQUJIJ-SECBINFHSA-N 0 0 314.179 2.555 10 0 DFAERN Nc1ccc2c(c1)C(=O)N(c1ccccc1Br)C2=O ZINC000020244351 182200054 /nfs/dbraw/zinc/20/00/54/182200054.db2.gz GRWJMZFDFQVOCO-UHFFFAOYSA-N 0 0 317.142 2.832 10 0 DFAERN Nc1cc(F)ccc1NC(=O)c1cncc(Br)c1 ZINC000020480820 182222343 /nfs/dbraw/zinc/22/23/43/182222343.db2.gz ALMMYOSWXJOLTQ-UHFFFAOYSA-N 0 0 310.126 2.818 10 0 DFAERN CC(C)CNC(=O)CNc1ccc(F)cc1Br ZINC000020430865 182216949 /nfs/dbraw/zinc/21/69/49/182216949.db2.gz GAYRXBCSTSXOJC-UHFFFAOYSA-N 0 0 303.175 2.772 10 0 DFAERN CCCCS(=O)(=O)Nc1ccc(Br)cc1N ZINC000020520996 182226834 /nfs/dbraw/zinc/22/68/34/182226834.db2.gz JNQWRATZFAMLKM-UHFFFAOYSA-N 0 0 307.213 2.573 10 0 DFAERN COc1ccccc1[C@H](C)Nc1cccc(S(N)(=O)=O)c1 ZINC000020550621 182229988 /nfs/dbraw/zinc/22/99/88/182229988.db2.gz NRRKPZIVBHVTTC-NSHDSACASA-N 0 0 306.387 2.516 10 0 DFAERN COc1ccc(Br)cc1[C@H]([NH3+])CCCC(=O)[O-] ZINC000020586985 182235560 /nfs/dbraw/zinc/23/55/60/182235560.db2.gz IHUNGVJCOFTNBQ-SNVBAGLBSA-N 0 0 302.168 2.712 10 0 DFAERN Nc1cc(NC(=O)CN2CCc3ccccc32)ccc1Cl ZINC000021010403 182260274 /nfs/dbraw/zinc/26/02/74/182260274.db2.gz GQRRAYICMDKJID-UHFFFAOYSA-N 0 0 301.777 2.923 10 0 DFAERN C[C@H](C(=O)Nc1c(N)cc(Cl)cc1Cl)N1CCCC1 ZINC000021016775 182260775 /nfs/dbraw/zinc/26/07/75/182260775.db2.gz NLXDTYFMWVWMND-MRVPVSSYSA-N 0 0 302.205 2.998 10 0 DFAERN COc1ccc(C(=O)Nc2cccc(OC(C)=O)c2)cc1OC ZINC000021025122 182261494 /nfs/dbraw/zinc/26/14/94/182261494.db2.gz JBZHCPJLZJKGQB-UHFFFAOYSA-N 0 0 315.325 2.881 10 0 DFAERN O=C1C=C(Nc2ccc(F)cc2)C(=O)N1CCc1ccccc1 ZINC000021945540 182299551 /nfs/dbraw/zinc/29/95/51/182299551.db2.gz XOUYQLKCBVBAHD-UHFFFAOYSA-N 0 0 310.328 2.733 10 0 DFAERN O=C1C=C(Nc2ccc(Cl)cc2)C(=O)N1Cc1ccco1 ZINC000021945614 182299601 /nfs/dbraw/zinc/29/96/01/182299601.db2.gz XOXIRZFSJVZBIP-UHFFFAOYSA-N 0 0 302.717 2.798 10 0 DFAERN C[C@@H](NC(=O)c1cncc(Br)c1)c1ccncc1 ZINC000022621892 182328451 /nfs/dbraw/zinc/32/84/51/182328451.db2.gz AGKGPQUZLFYWEM-SECBINFHSA-N 0 0 306.163 2.730 10 0 DFAERN CCCCNC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C ZINC000098092198 193784248 /nfs/dbraw/zinc/78/42/48/193784248.db2.gz RGDZVQZKGGWHTE-OAHLLOKOSA-N 0 0 306.406 2.854 10 0 DFAERN CCC1N=NC(=S)N1NC(=S)Nc1ccc(Cl)cc1 ZINC000027525943 182475294 /nfs/dbraw/zinc/47/52/94/182475294.db2.gz YGHJVDZORSUQQW-UHFFFAOYSA-N 0 0 313.839 2.723 10 0 DFAERN CC(C)(CO)CCCCNC(=O)CCCCC(C)(C)CO ZINC000028567659 182529162 /nfs/dbraw/zinc/52/91/62/182529162.db2.gz YZALCABZQQRLJS-UHFFFAOYSA-N 0 0 301.471 2.870 10 0 DFAERN Cc1ccccc1NC1=C(c2c[nH]c3ccccc23)C(=O)NC1=O ZINC000028379024 182522869 /nfs/dbraw/zinc/52/28/69/182522869.db2.gz TVOJDYAAOOQGPZ-UHFFFAOYSA-N 0 0 317.348 2.956 10 0 DFAERN COc1ccccc1/C=C\C(=O)NC(=S)Nc1ccccn1 ZINC000033322662 182704582 /nfs/dbraw/zinc/70/45/82/182704582.db2.gz BFVCCNUASPAHSP-KTKRTIGZSA-N 0 0 313.382 2.617 10 0 DFAERN COC(=O)c1cn(C2CC2)cc2c(=O)n(-c3ccccc3C)nc1-2 ZINC000101438839 193813756 /nfs/dbraw/zinc/81/37/56/193813756.db2.gz MXJULRAKYJKMQL-UHFFFAOYSA-N 0 0 323.352 2.569 10 0 DFAERN O=S1(=O)CC[C@H](Nc2ccc(Cl)c(C(F)(F)F)c2)C1 ZINC000037009258 182860880 /nfs/dbraw/zinc/86/08/80/182860880.db2.gz ZXDLFYGSOURXGT-QMMMGPOBSA-N 0 0 313.728 2.958 10 0 DFAERN COc1cc(Br)c(-c2ncc(N)cn2)cc1OC ZINC000037754993 182923873 /nfs/dbraw/zinc/92/38/73/182923873.db2.gz WTMJRNQWKNMWQD-UHFFFAOYSA-N 0 0 310.151 2.506 10 0 DFAERN NC(=O)CSc1ccccc1NC(=O)c1ccnc(Cl)c1 ZINC000037978841 182949741 /nfs/dbraw/zinc/94/97/41/182949741.db2.gz RTJAOMFGJCPETP-UHFFFAOYSA-N 0 0 321.789 2.565 10 0 DFAERN CCCn1cc(Cl)cc1C(=O)N(CC(=O)OCC)C(C)C ZINC000038012848 182963346 /nfs/dbraw/zinc/96/33/46/182963346.db2.gz WCJZUWWHEUTTAB-UHFFFAOYSA-N 0 0 314.813 2.965 10 0 DFAERN O=C(Nc1ccc2c(c1)CC(=O)N2)c1cc(=O)c2ccccc2o1 ZINC000038714813 183007130 /nfs/dbraw/zinc/00/71/30/183007130.db2.gz OTRVPDKJPHTWHB-UHFFFAOYSA-N 0 0 320.304 2.540 10 0 DFAERN Nc1cc(Br)ccc1C(=O)NCc1ccccc1 ZINC000039199130 183014819 /nfs/dbraw/zinc/01/48/19/183014819.db2.gz JFDGNRNTBIWJGP-UHFFFAOYSA-N 0 0 305.175 2.961 10 0 DFAERN Cn1cc(C(=O)NCc2ccco2)c(=O)c2cccc(Cl)c21 ZINC000039962944 183025399 /nfs/dbraw/zinc/02/53/99/183025399.db2.gz SUSLGSLUPMEUDP-UHFFFAOYSA-N 0 0 316.744 2.715 10 0 DFAERN COc1ccc(NC(=O)c2cnc3ccc(OC)cc3c2O)cc1 ZINC000039962746 183025445 /nfs/dbraw/zinc/02/54/45/183025445.db2.gz VSSWMMHQAXDCKW-UHFFFAOYSA-N 0 0 324.336 2.798 10 0 DFAERN C=CC(=O)NCc1nc2ccccc2n1CC(=O)c1ccccc1 ZINC000040194151 183044638 /nfs/dbraw/zinc/04/46/38/183044638.db2.gz LYZZVQYSMNIYBI-UHFFFAOYSA-N 0 0 319.364 2.721 10 0 DFAERN CCOC(=O)CCC(=O)N[C@H](C)c1ccc(NC(=O)CC)cc1 ZINC000040089099 183032807 /nfs/dbraw/zinc/03/28/07/183032807.db2.gz BRYVDMPDULWKAP-GFCCVEGCSA-N 0 0 320.389 2.556 10 0 DFAERN Cc1ccc(Nc2ncnc(-n3ccnc3)c2N)cc1Cl ZINC000040703924 183120175 /nfs/dbraw/zinc/12/01/75/183120175.db2.gz LYDRIBWVNPPUPD-UHFFFAOYSA-N 0 0 300.753 2.950 10 0 DFAERN Cc1c(Cl)cccc1Nc1ncnc(-n2ccnc2)c1N ZINC000040701683 183120186 /nfs/dbraw/zinc/12/01/86/183120186.db2.gz UEFWOLAURDPEGJ-UHFFFAOYSA-N 0 0 300.753 2.950 10 0 DFAERN COc1ccccc1Nc1ncnc(-n2nc(C)cc2C)c1N ZINC000040781614 183133231 /nfs/dbraw/zinc/13/32/31/183133231.db2.gz IHHYPULVLXIEFP-UHFFFAOYSA-N 0 0 310.361 2.614 10 0 DFAERN CC(=O)c1ccc(Nc2ncnc(-n3nc(C)cc3C)c2N)cc1 ZINC000040782857 183134050 /nfs/dbraw/zinc/13/40/50/183134050.db2.gz GCMOGLWYKDMRBU-UHFFFAOYSA-N 0 0 322.372 2.808 10 0 DFAERN Cc1cccnc1NC(=O)c1cn(C)c2ccc(F)cc2c1=O ZINC000041056217 183160394 /nfs/dbraw/zinc/16/03/94/183160394.db2.gz OWLFUINNEOMXDJ-UHFFFAOYSA-N 0 0 311.316 2.633 10 0 DFAERN Cn1cc(C(=O)NCc2ccco2)c(=O)c2cc(Cl)ccc21 ZINC000041056710 183160512 /nfs/dbraw/zinc/16/05/12/183160512.db2.gz QUDIJUIPZNALLB-UHFFFAOYSA-N 0 0 316.744 2.715 10 0 DFAERN COc1ccc(Cl)cc1-n1nnnc1-c1ccc(N)cc1 ZINC000042013887 183229096 /nfs/dbraw/zinc/22/90/96/183229096.db2.gz ZMSVDZLTYBQUOB-UHFFFAOYSA-N 0 0 301.737 2.574 10 0 DFAERN Nc1cccc(-c2nnnn2-c2cccc(Br)c2)c1 ZINC000042014031 183229545 /nfs/dbraw/zinc/22/95/45/183229545.db2.gz JVWOLOPSNFJFLH-UHFFFAOYSA-N 0 0 316.162 2.674 10 0 DFAERN COC(=O)CCN(C)C(=O)Cc1ccc(Cl)cc1Cl ZINC000042265606 183247345 /nfs/dbraw/zinc/24/73/45/183247345.db2.gz KNSUEVILWLVHGO-UHFFFAOYSA-N 0 0 304.173 2.557 10 0 DFAERN Nc1ccccc1C(=O)NCc1cccc(Br)c1 ZINC000042418734 183266704 /nfs/dbraw/zinc/26/67/04/183266704.db2.gz YRLJHNRRLAXEJA-UHFFFAOYSA-N 0 0 305.175 2.961 10 0 DFAERN C[C@H](CN(C)C(=O)c1cccc(Cl)c1Cl)C(N)=S ZINC000042456510 183272683 /nfs/dbraw/zinc/27/26/83/183272683.db2.gz MQDMXNWGMPRUMK-SSDOTTSWSA-N 0 0 305.230 2.988 10 0 DFAERN O=C(c1ccc(F)c(C(F)(F)F)c1)N1CCCC[C@H]1CO ZINC000043566806 183371913 /nfs/dbraw/zinc/37/19/13/183371913.db2.gz SFKKWORICUBKRH-JTQLQIEISA-N 0 0 305.271 2.832 10 0 DFAERN O=C(c1csc2cncn21)N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O ZINC000328860956 296298281 /nfs/dbraw/zinc/29/82/81/296298281.db2.gz YTWOQPCQIKFDCW-BZPMIXESSA-N 0 0 319.430 2.552 10 0 DFAERN COc1ccc(CN(C)c2nccc(-c3cn(C)nc3C)n2)cc1 ZINC000048482787 183661897 /nfs/dbraw/zinc/66/18/97/183661897.db2.gz KGZUTGCAKVBGRQ-UHFFFAOYSA-N 0 0 323.400 2.831 10 0 DFAERN COc1ccc(Br)cc1N[C@@H](C)C(=O)NC1CC1 ZINC000049566794 183742736 /nfs/dbraw/zinc/74/27/36/183742736.db2.gz KXSLPBIROXUFGM-QMMMGPOBSA-N 0 0 313.195 2.537 10 0 DFAERN Cc1cc(NC(=O)c2cc(N)ccn2)ccc1Br ZINC000050695057 183800328 /nfs/dbraw/zinc/80/03/28/183800328.db2.gz PVQRKORGDBZFOJ-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN CCCNc1ncc(Br)cc1C(=O)N[C@@H]1C[C@H]1C ZINC000052302982 183857656 /nfs/dbraw/zinc/85/76/56/183857656.db2.gz ARLIEKITPPFJDW-LDYMZIIASA-N 0 0 312.211 2.804 10 0 DFAERN CCCC(=O)N1CCC(C(=O)Nc2ccc(F)c(F)c2)CC1 ZINC000054857988 183953361 /nfs/dbraw/zinc/95/33/61/183953361.db2.gz DCKHMKZMAAJGHU-UHFFFAOYSA-N 0 0 310.344 2.942 10 0 DFAERN O=C([O-])[C@H](CSc1cccc(Br)c1)[NH2+]C1CC1 ZINC000055309369 183978102 /nfs/dbraw/zinc/97/81/02/183978102.db2.gz HCSDRKNDXGQJQY-NSHDSACASA-N 0 0 316.220 2.746 10 0 DFAERN CCOC(=O)[C@H]1CCCCN1c1nc2c(c(Cl)n1)CCC2 ZINC000057345644 184034179 /nfs/dbraw/zinc/03/41/79/184034179.db2.gz VIKIZJGSNCFMJZ-GFCCVEGCSA-N 0 0 309.797 2.541 10 0 DFAERN COCc1cc(=O)[nH]c(NCc2ccccc2C(F)(F)F)n1 ZINC000057343271 184034227 /nfs/dbraw/zinc/03/42/27/184034227.db2.gz XVFKXSSNJJJTEO-UHFFFAOYSA-N 0 0 313.279 2.547 10 0 DFAERN O=CNCCCC[NH+]1CCN(c2cccc3sccc32)CC1 ZINC000616222700 399435876 /nfs/dbraw/zinc/43/58/76/399435876.db2.gz XZHIOLZKFXWKDG-UHFFFAOYSA-N 0 0 317.458 2.550 10 0 DFAERN Cn1c(=O)oc2cc([C@@H](c3ccccc3)n3ccnc3)ccc21 ZINC000059264943 184135993 /nfs/dbraw/zinc/13/59/93/184135993.db2.gz FDBXXAUNHZJNFS-QGZVFWFLSA-N 0 0 305.337 2.966 10 0 DFAERN CC[C@H](C)CNC(=O)c1cc(N)c(F)cc1Br ZINC000061089401 184161298 /nfs/dbraw/zinc/16/12/98/184161298.db2.gz KOXGHXXUEHVCCU-ZETCQYMHSA-N 0 0 303.175 2.946 10 0 DFAERN CNC(C)(C)c1nc(Cc2cccc(Br)c2)no1 ZINC000061151385 184163513 /nfs/dbraw/zinc/16/35/13/184163513.db2.gz YRUKJBVHBSXLGZ-UHFFFAOYSA-N 0 0 310.195 2.877 10 0 DFAERN Cc1cc(Br)ccc1C(=O)Nc1ccc(N)nc1 ZINC000061680210 184181877 /nfs/dbraw/zinc/18/18/77/184181877.db2.gz RBSFCWUVMRLZEC-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN Nc1ccc(NC(=O)C[S@](=O)C2CCCC2)c(Cl)c1 ZINC000062830321 184255183 /nfs/dbraw/zinc/25/51/83/184255183.db2.gz WRENKEDLMHTRAZ-LJQANCHMSA-N 0 0 300.811 2.552 10 0 DFAERN OCc1ccc(OC[C@H]2CCCCO2)c(Br)c1 ZINC000062703194 184247889 /nfs/dbraw/zinc/24/78/89/184247889.db2.gz KWHQOEQNUYRZFK-LLVKDONJSA-N 0 0 301.180 2.889 10 0 DFAERN Cc1ccn(C[C@H](C)NC(=O)c2nc(C3CCC3)oc2C)n1 ZINC000065293600 184323936 /nfs/dbraw/zinc/32/39/36/184323936.db2.gz RJIXVGRGMSQPPF-NSHDSACASA-N 0 0 302.378 2.574 10 0 DFAERN CCOC(=O)[C@H]1CCCCN1C(=O)c1nc(C2CCC2)oc1C ZINC000065293555 184323963 /nfs/dbraw/zinc/32/39/63/184323963.db2.gz OJTDJDLHMLJNLL-CYBMUJFWSA-N 0 0 320.389 2.808 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1[C@H]1CC(Br)=NO1 ZINC000066054728 184385067 /nfs/dbraw/zinc/38/50/67/184385067.db2.gz ZCCARVWVSPKSQM-DTWKUNHWSA-N 0 0 319.199 2.883 10 0 DFAERN Nc1ccc([C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1 ZINC000616609451 399489436 /nfs/dbraw/zinc/48/94/36/399489436.db2.gz YENQOYNGKCYWOA-OAHLLOKOSA-N 0 0 316.426 2.837 10 0 DFAERN NC(=O)N1C[C@@H](c2cccc3nnccc32)Nc2ccccc21 ZINC000616585573 399487094 /nfs/dbraw/zinc/48/70/94/399487094.db2.gz WRXPIXYMYQZBDF-HNNXBMFYSA-N 0 0 305.341 2.682 10 0 DFAERN CC(=O)Nc1cccc([C@H]2c3ccccc3CCN2C(N)=O)c1 ZINC000616587612 399487248 /nfs/dbraw/zinc/48/72/48/399487248.db2.gz YXHURZXQVIKXHI-KRWDZBQOSA-N 0 0 309.369 2.671 10 0 DFAERN CCOC(=O)N1CCO[C@H](c2ccc(NC(C)=O)cc2)CC1 ZINC000616595184 399487644 /nfs/dbraw/zinc/48/76/44/399487644.db2.gz VIUDGQYZSJJMKX-HNNXBMFYSA-N 0 0 306.362 2.565 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@H](c2ccccc2CO)C1 ZINC000616596177 399487660 /nfs/dbraw/zinc/48/76/60/399487660.db2.gz ZPJAXDGUJCTIDX-CQSZACIVSA-N 0 0 307.390 2.530 10 0 DFAERN CS(=O)(=O)N1CCCC[C@H](c2ccc3cnccc3c2)C1 ZINC000616602778 399488437 /nfs/dbraw/zinc/48/84/37/399488437.db2.gz QPCQBBMKKRDZDO-INIZCTEOSA-N 0 0 304.415 2.764 10 0 DFAERN CS(=O)(=O)N1CCCC[C@H](c2ccc3ccncc3c2)C1 ZINC000616601622 399488935 /nfs/dbraw/zinc/48/89/35/399488935.db2.gz IYHZQTYAODSGOQ-HNNXBMFYSA-N 0 0 304.415 2.764 10 0 DFAERN CS(=O)(=O)N1CCCC[C@H](c2cccc3cccnc32)C1 ZINC000616628531 399491601 /nfs/dbraw/zinc/49/16/01/399491601.db2.gz OMOAPMCSGWLURX-AWEZNQCLSA-N 0 0 304.415 2.764 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCC[C@H](c2cnco2)CC1 ZINC000616630098 399491906 /nfs/dbraw/zinc/49/19/06/399491906.db2.gz LDIFVJASHXYZBL-ZDUSSCGKSA-N 0 0 306.387 2.633 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCCC[C@H]1c1cccnn1 ZINC000616623411 399490749 /nfs/dbraw/zinc/49/07/49/399490749.db2.gz LERCNVOQPKKCKG-HNNXBMFYSA-N 0 0 320.437 2.918 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@@H]1c1ccon1 ZINC000616624282 399490850 /nfs/dbraw/zinc/49/08/50/399490850.db2.gz DAEUTZGOSLONAV-OAHLLOKOSA-N 0 0 306.387 2.981 10 0 DFAERN CC(C)(C)OC(=O)Nc1ccccc1[C@H]1C[NH2+]CCN1C(=O)[O-] ZINC000616636310 399493745 /nfs/dbraw/zinc/49/37/45/399493745.db2.gz IRAIRJFGBWBOIR-CYBMUJFWSA-N 0 0 321.377 2.658 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@@H]1c1ccc2ccnnc2c1 ZINC000616638717 399493772 /nfs/dbraw/zinc/49/37/72/399493772.db2.gz FGBKLBMBQGCIQM-OAHLLOKOSA-N 0 0 315.373 2.938 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCOC[C@@H]1c1cccc(F)c1 ZINC000616639082 399493831 /nfs/dbraw/zinc/49/38/31/399493831.db2.gz JOBRHFWJKUKNJV-OAHLLOKOSA-N 0 0 324.396 2.724 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@H](c2cc3ccccc3nn2)C1 ZINC000616643188 399494139 /nfs/dbraw/zinc/49/41/39/399494139.db2.gz XVDJSFWCVBODRD-HNNXBMFYSA-N 0 0 315.373 2.938 10 0 DFAERN CC(=O)N1CCO[C@H](c2cccc(NC(=O)OC(C)(C)C)c2)C1 ZINC000616647269 399494322 /nfs/dbraw/zinc/49/43/22/399494322.db2.gz GCXXIMYQSKSBAL-HNNXBMFYSA-N 0 0 320.389 2.953 10 0 DFAERN CC(C)(C)OC(=O)N1CCCOC[C@@H]1c1ccc(CO)cc1 ZINC000616647408 399494327 /nfs/dbraw/zinc/49/43/27/399494327.db2.gz WXVZZTNEQJFZEO-OAHLLOKOSA-N 0 0 307.390 2.877 10 0 DFAERN CC(C)(C)OC(=O)N1CCCO[C@H](c2cccc(CCO)c2)C1 ZINC000616653507 399495141 /nfs/dbraw/zinc/49/51/41/399495141.db2.gz YBWLNTYHLSBFAK-INIZCTEOSA-N 0 0 321.417 2.920 10 0 DFAERN CCOC(=O)N1CCOC[C@H](c2cnc3ccccc3c2)C1 ZINC000616660921 399495801 /nfs/dbraw/zinc/49/58/01/399495801.db2.gz XVGXFCREAYZBNL-OAHLLOKOSA-N 0 0 300.358 2.807 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@H](c2ccc(CO)cc2)C1 ZINC000616662528 399495925 /nfs/dbraw/zinc/49/59/25/399495925.db2.gz IPTHHWZXIZFNGG-OAHLLOKOSA-N 0 0 307.390 2.530 10 0 DFAERN CC(=O)Nc1ccc([C@@H]2CCN(CCO)c3ccccc32)cc1 ZINC000616671804 399496331 /nfs/dbraw/zinc/49/63/31/399496331.db2.gz HMARVRFIWDHLKX-KRWDZBQOSA-N 0 0 310.397 2.979 10 0 DFAERN CC(C)(C)OC(=O)NCCN1c2ccccc2CC[C@H]1CCO ZINC000616668631 399496341 /nfs/dbraw/zinc/49/63/41/399496341.db2.gz BPUGHICCCHKQAD-HNNXBMFYSA-N 0 0 320.433 2.715 10 0 DFAERN CC(C)(C)OC(=O)N1C[C@@H](c2cn[nH]n2)Cc2ccccc21 ZINC000616671060 399496527 /nfs/dbraw/zinc/49/65/27/399496527.db2.gz XELHVTYIBOXYHP-LBPRGKRZSA-N 0 0 300.362 2.886 10 0 DFAERN CS(=O)(=O)[C@H]1Cc2ccccc2N(Cc2ccccc2)C1 ZINC000616667924 399496552 /nfs/dbraw/zinc/49/65/52/399496552.db2.gz FAZOOXITAKKQEK-INIZCTEOSA-N 0 0 301.411 2.663 10 0 DFAERN CC(=O)Nc1cccc([C@@H]2Cc3ccccc3N(CCO)C2)c1 ZINC000616670902 399496571 /nfs/dbraw/zinc/49/65/71/399496571.db2.gz BFIFBKJDNJCCLO-QGZVFWFLSA-N 0 0 310.397 2.784 10 0 DFAERN COc1cccc([C@@H]2Cc3ccccc3N(S(C)(=O)=O)C2)c1 ZINC000616671829 399496621 /nfs/dbraw/zinc/49/66/21/399496621.db2.gz DGNMYQZKGWFERO-OAHLLOKOSA-N 0 0 317.410 2.801 10 0 DFAERN OCCN1C[C@H](c2cnnc3ccccc32)Cc2ccccc21 ZINC000616672072 399496999 /nfs/dbraw/zinc/49/69/99/399496999.db2.gz HVSCRRTTYZQPGA-OAHLLOKOSA-N 0 0 305.381 2.768 10 0 DFAERN OCCN1C[C@H](c2cccc3ccnnc32)Cc2ccccc21 ZINC000616673471 399497073 /nfs/dbraw/zinc/49/70/73/399497073.db2.gz UAAQXDDGCJJAPB-MRXNPFEDSA-N 0 0 305.381 2.768 10 0 DFAERN CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)c2ccccc2N1 ZINC000616679980 399497516 /nfs/dbraw/zinc/49/75/16/399497516.db2.gz ISKROUGCVXFWCG-GFCCVEGCSA-N 0 0 306.362 2.785 10 0 DFAERN NS(=O)(=O)N1CC[C@@H](c2cccc(Cl)c2)c2ccccc21 ZINC000616677190 399497632 /nfs/dbraw/zinc/49/76/32/399497632.db2.gz VWUXOVULIDQSLF-ZDUSSCGKSA-N 0 0 322.817 2.886 10 0 DFAERN CC(C)(C)OC(=O)N1CCc2ccccc2[C@@H]1c1conn1 ZINC000616677232 399497805 /nfs/dbraw/zinc/49/78/05/399497805.db2.gz XISXPYHDPGIMQS-CQSZACIVSA-N 0 0 301.346 2.952 10 0 DFAERN CCOC(=O)N1CCCO[C@@H](c2cccc3nnccc32)C1 ZINC000616651262 399494563 /nfs/dbraw/zinc/49/45/63/399494563.db2.gz DXBFQIZSNUCPNV-OAHLLOKOSA-N 0 0 301.346 2.550 10 0 DFAERN CC(C)(C)OC(=O)N1c2ccccc2NC[C@@H]1c1conn1 ZINC000616691875 399500193 /nfs/dbraw/zinc/50/01/93/399500193.db2.gz RDQGCRULDHZLSY-CYBMUJFWSA-N 0 0 302.334 2.978 10 0 DFAERN COc1cccc([C@H]2CNc3ccccc3N2S(C)(=O)=O)c1 ZINC000616684888 399498948 /nfs/dbraw/zinc/49/89/48/399498948.db2.gz LATCGTLULBDBRX-MRXNPFEDSA-N 0 0 318.398 2.628 10 0 DFAERN COC(=O)N1C[C@@H](c2ccccc2CCO)Nc2ccccc21 ZINC000616686534 399499054 /nfs/dbraw/zinc/49/90/54/399499054.db2.gz OVEVINPVRVACSP-INIZCTEOSA-N 0 0 312.369 2.961 10 0 DFAERN NC(=O)N1C[C@H](c2cc3ccccc3nn2)Nc2ccccc21 ZINC000616690157 399499552 /nfs/dbraw/zinc/49/95/52/399499552.db2.gz CTUQPEMCQVJOOG-OAHLLOKOSA-N 0 0 305.341 2.682 10 0 DFAERN O=C1[C@H]2SCCN2C(=O)N1c1cc(Cl)cc(Cl)c1 ZINC000000170743 285011659 /nfs/dbraw/zinc/01/16/59/285011659.db2.gz ICHFZOOTFOGOQL-SNVBAGLBSA-N 0 0 303.170 2.835 10 0 DFAERN COc1ccc2c(ncnc2N2CCC[C@H]2c2ncc[nH]2)c1F ZINC000328815543 533322635 /nfs/dbraw/zinc/32/26/35/533322635.db2.gz NQNHIRZMUXWQRI-NSHDSACASA-N 0 0 313.336 2.842 10 0 DFAERN C[C@@H](CC(=O)N1CCC[C@H]1c1ccncc1)N1CCCCC1=O ZINC000329927029 533416197 /nfs/dbraw/zinc/41/61/97/533416197.db2.gz LEXHJAJXDXZJDS-HOCLYGCPSA-N 0 0 315.417 2.536 10 0 DFAERN COc1cc(Br)ccc1C(=O)Nc1ccc(N)nc1 ZINC000148742362 145211182 /nfs/dbraw/zinc/21/11/82/145211182.db2.gz MGKGJWFLHBRTHJ-UHFFFAOYSA-N 0 0 322.162 2.687 10 0 DFAERN Cc1csc(C(C)(C)NC(=O)C[C@H](C)N2CCCCC2=O)n1 ZINC000189037961 145807090 /nfs/dbraw/zinc/80/70/90/145807090.db2.gz WRDQLRIVGVTGRX-LBPRGKRZSA-N 0 0 323.462 2.594 10 0 DFAERN Nc1cccc2c1CCCN2CC(=O)N1CCc2ccccc2C1 ZINC000261903846 146299308 /nfs/dbraw/zinc/29/93/08/146299308.db2.gz PFBOLGSCHVZRRJ-UHFFFAOYSA-N 0 0 321.424 2.606 10 0 DFAERN C[C@H](C(=O)NC1CCCCC1)N1CCCc2c(N)cccc21 ZINC000261975844 146313903 /nfs/dbraw/zinc/31/39/03/146313903.db2.gz QSQISVVVTVAMBH-CYBMUJFWSA-N 0 0 301.434 2.859 10 0 DFAERN CO[C@H](CNC(=O)CCc1ccccc1N)c1ccc(F)cc1 ZINC000262850704 146392916 /nfs/dbraw/zinc/39/29/16/146392916.db2.gz JZVMXRNVLNQTAJ-QGZVFWFLSA-N 0 0 316.376 2.844 10 0 DFAERN O[C@@H]1CCCN(c2ccnc(-c3cnc4ccccc4c3)n2)C1 ZINC000065492055 425902851 /nfs/dbraw/zinc/90/28/51/425902851.db2.gz OWUMUVDVQKEYDM-OAHLLOKOSA-N 0 0 306.369 2.653 10 0 DFAERN Cc1ccc(Cl)cc1N1CCN(c2ccc(N)cn2)CC1 ZINC000008031038 425659681 /nfs/dbraw/zinc/65/96/81/425659681.db2.gz GFUGPVCLOKNHMF-UHFFFAOYSA-N 0 0 302.809 2.952 10 0 DFAERN CC(C)NC(=O)c1csc(NC(=O)c2ccccc2F)n1 ZINC000008874911 425677849 /nfs/dbraw/zinc/67/78/49/425677849.db2.gz IJKCVSUPITVSLK-UHFFFAOYSA-N 0 0 307.350 2.673 10 0 DFAERN CCOC(=O)c1cnc(SC)nc1Oc1cccc(C=O)c1 ZINC000011849626 425713460 /nfs/dbraw/zinc/71/34/60/425713460.db2.gz MFBYSYJAGRLFDR-UHFFFAOYSA-N 0 0 318.354 2.980 10 0 DFAERN CCOC(=O)c1cncc(C(=O)OCC)c1-c1ccccc1N ZINC000012505136 425730055 /nfs/dbraw/zinc/73/00/55/425730055.db2.gz HCFSVXFPEKWOGD-UHFFFAOYSA-N 0 0 314.341 2.684 10 0 DFAERN COc1ccc(OC)c(CCNC(=S)Nc2nccs2)c1 ZINC000013744871 425760608 /nfs/dbraw/zinc/76/06/08/425760608.db2.gz KDZKARFVKQOTDJ-UHFFFAOYSA-N 0 0 323.443 2.689 10 0 DFAERN COc1ccc(OC)c2c(=O)[nH]c(COc3ccccc3)nc12 ZINC000045817662 425862629 /nfs/dbraw/zinc/86/26/29/425862629.db2.gz NDESVNJOGAURBI-UHFFFAOYSA-N 0 0 312.325 2.519 10 0 DFAERN CC(C)[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C ZINC000034092500 425842606 /nfs/dbraw/zinc/84/26/06/425842606.db2.gz JSUWPTFAHGCIFF-CYBMUJFWSA-N 0 0 319.357 2.581 10 0 DFAERN CC[C@H](C)NC(=O)[C@H]1CCN(c2ccc(Cl)cc2C)C1=O ZINC000037573786 425848524 /nfs/dbraw/zinc/84/85/24/425848524.db2.gz LFPNEPQJXZWSPN-WCQYABFASA-N 0 0 308.809 2.916 10 0 DFAERN Cc1nc(C[C@@H]2CCCN(C(=O)N[C@@H]3CC[C@@H](C)C3)C2)no1 ZINC000333006991 268369007 /nfs/dbraw/zinc/36/90/07/268369007.db2.gz AGIDKQIYVYDOMF-KWCYVHTRSA-N 0 0 306.410 2.531 10 0 DFAERN CN1CCC[C@H]1c1nc(-c2ccc(-c3ccncc3)nc2)no1 ZINC000049155485 425878611 /nfs/dbraw/zinc/87/86/11/425878611.db2.gz QULOSBJSZVWKIH-HNNXBMFYSA-N 0 0 307.357 2.960 10 0 DFAERN CC(C)Cn1cc(NC(=O)N2C[C@@]3(CCCO3)[C@@H]2C(C)C)cn1 ZINC000333044544 268370729 /nfs/dbraw/zinc/37/07/29/268370729.db2.gz BBKBHPNDQCYIIB-RDJZCZTQSA-N 0 0 320.437 2.960 10 0 DFAERN CC(C)[C@H]1C(=O)NCCN1C(=O)Nc1ccc(F)c(C2CC2)c1 ZINC000333046189 268370868 /nfs/dbraw/zinc/37/08/68/268370868.db2.gz KKUKHQIPPXAMHP-HNNXBMFYSA-N 0 0 319.380 2.691 10 0 DFAERN CS[C@@H]1CCC[C@@H](NC(=O)c2ccnc3[nH]c(C)nc32)C1 ZINC000333107722 268375087 /nfs/dbraw/zinc/37/50/87/268375087.db2.gz DVKZMYXSUMJBQD-GHMZBOCLSA-N 0 0 304.419 2.670 10 0 DFAERN CC(C)[C@@H]1N(C(=O)Nc2cn(C)nc2C2CC2)C[C@]12CCCO2 ZINC000333194458 268381539 /nfs/dbraw/zinc/38/15/39/268381539.db2.gz PCIUIJQKCMMFCT-DOTOQJQBSA-N 0 0 318.421 2.719 10 0 DFAERN Cc1nc2c(nccc2C(=O)N[C@H]2CCO[C@H](CC(C)C)C2)[nH]1 ZINC000333222508 268383712 /nfs/dbraw/zinc/38/37/12/268383712.db2.gz DYCWNZNKHBYXPH-QWHCGFSZSA-N 0 0 316.405 2.590 10 0 DFAERN Cc1nc2c(nccc2C(=O)NCCO[C@@H]2CCCC[C@H]2C)[nH]1 ZINC000333247879 268386047 /nfs/dbraw/zinc/38/60/47/268386047.db2.gz JRUFMTCASVZRII-BXUZGUMPSA-N 0 0 316.405 2.591 10 0 DFAERN CC(C)[C@H]1CCO[C@H]1C(=O)Nc1cc(Br)ccn1 ZINC000333294984 268390009 /nfs/dbraw/zinc/39/00/09/268390009.db2.gz JSAMXSJBQWURPT-ZYHUDNBSSA-N 0 0 313.195 2.844 10 0 DFAERN C[C@@H]1CC[C@@H](NC(=O)N2CCC(Cc3nccn3C)CC2)C1 ZINC000333301609 268390576 /nfs/dbraw/zinc/39/05/76/268390576.db2.gz HQPOQNOHZQUDCT-UKRRQHHQSA-N 0 0 304.438 2.573 10 0 DFAERN CCS[C@@H]1CCC[C@H]1NC(=O)c1ccnc2[nH]c(C)nc21 ZINC000333339929 268392765 /nfs/dbraw/zinc/39/27/65/268392765.db2.gz ZWDHLMPYPCJIQW-VXGBXAGGSA-N 0 0 304.419 2.670 10 0 DFAERN COCC1CCN(C(=O)NC2CCC3(CCOCC3)CC2)CC1 ZINC000333361542 268393997 /nfs/dbraw/zinc/39/39/97/268393997.db2.gz XMEVGKIYGKHCNW-UHFFFAOYSA-N 0 0 324.465 2.794 10 0 DFAERN C[C@H](c1ccc(S(C)(=O)=O)cc1)N1CC[C@H](O)CC12CCC2 ZINC000333769176 268416145 /nfs/dbraw/zinc/41/61/45/268416145.db2.gz FBLMGUZHECOZDP-HIFRSBDPSA-N 0 0 323.458 2.531 10 0 DFAERN COC(=O)c1ccc([C@H](C)NC(=O)c2cccc3c2NCC3)cc1 ZINC000089210669 426282197 /nfs/dbraw/zinc/28/21/97/426282197.db2.gz IGFVDUFGCSFVKR-LBPRGKRZSA-N 0 0 324.380 2.932 10 0 DFAERN Nc1nn(Cc2ccccc2)c2cc(Br)cnc12 ZINC000089219754 426282941 /nfs/dbraw/zinc/28/29/41/426282941.db2.gz CVPOBKXQDRZDAV-UHFFFAOYSA-N 0 0 303.163 2.824 10 0 DFAERN CCc1nc(C(=O)N2CCCN(C)c3ccc(F)cc32)c[nH]1 ZINC000089279842 426285116 /nfs/dbraw/zinc/28/51/16/426285116.db2.gz AEAPSLADMHMCOW-UHFFFAOYSA-N 0 0 302.353 2.598 10 0 DFAERN CN(c1ncccc1O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000095074158 426362507 /nfs/dbraw/zinc/36/25/07/426362507.db2.gz BFQFUWTWKQTUQE-LBPRGKRZSA-N 0 0 307.394 2.623 10 0 DFAERN CN(CC(=O)c1ccc[nH]1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000095074773 426362528 /nfs/dbraw/zinc/36/25/28/426362528.db2.gz BFOJGFCPVDHRQM-CYBMUJFWSA-N 0 0 321.421 2.529 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](OCC(=O)c2cccs2)C1 ZINC000095083348 426362764 /nfs/dbraw/zinc/36/27/64/426362764.db2.gz LBMYONPTWVBCMI-LLVKDONJSA-N 0 0 311.403 2.957 10 0 DFAERN CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1ncccn1 ZINC000095075551 426362856 /nfs/dbraw/zinc/36/28/56/426362856.db2.gz WBUVTYKNXRYVGK-UHFFFAOYSA-N 0 0 306.410 2.560 10 0 DFAERN Cc1cc(C)nc(N(C)C[C@H]2CCCN2C(=O)OC(C)(C)C)n1 ZINC000095075256 426363471 /nfs/dbraw/zinc/36/34/71/426363471.db2.gz YYOJVLJGWQNJGV-CQSZACIVSA-N 0 0 320.437 2.929 10 0 DFAERN CN(C[C@@H]1CCCCN1C(=O)OC(C)(C)C)c1ncc(F)cn1 ZINC000095074986 426363499 /nfs/dbraw/zinc/36/34/99/426363499.db2.gz DBSFHWYQMDJTFT-ZDUSSCGKSA-N 0 0 324.400 2.842 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](C[S@@](=O)c2nccs2)C1 ZINC000095084372 426364164 /nfs/dbraw/zinc/36/41/64/426364164.db2.gz QOCFGAUSCNOVRI-SBKAZYGRSA-N 0 0 316.448 2.508 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](C[S@](=O)Cc2ccccn2)C1 ZINC000095084417 426364528 /nfs/dbraw/zinc/36/45/28/426364528.db2.gz DIQUBUIJPWEXNY-WHEQGISXSA-N 0 0 324.446 2.587 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](COCc2cnccn2)C1 ZINC000095085483 426364724 /nfs/dbraw/zinc/36/47/24/426364724.db2.gz BVHZFGQINSGGKW-CYBMUJFWSA-N 0 0 307.394 2.640 10 0 DFAERN Cc1ccnc([S@](=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1 ZINC000095090346 426365050 /nfs/dbraw/zinc/36/50/50/426365050.db2.gz YMYGLDLCSFNWRY-XMHCIUCPSA-N 0 0 324.446 2.897 10 0 DFAERN Cc1ccc(Cn2c3ccccc3nc2N2CC[C@@H](O)C2)cc1 ZINC000095090054 426365576 /nfs/dbraw/zinc/36/55/76/426365576.db2.gz DYLBAOKPMCEUIO-MRXNPFEDSA-N 0 0 307.397 2.964 10 0 DFAERN C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nccc(Cl)n1 ZINC000095090853 426365726 /nfs/dbraw/zinc/36/57/26/426365726.db2.gz IWIQHNJGMKPZRB-JTQLQIEISA-N 0 0 312.801 2.576 10 0 DFAERN C[C@@H](c1cnccn1)N(C)C[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000095088796 426365939 /nfs/dbraw/zinc/36/59/39/426365939.db2.gz NSNDRDHPXCECJS-KBPBESRZSA-N 0 0 320.437 2.869 10 0 DFAERN O=C(Oc1ncn2c1cccc2Br)C(F)(F)F ZINC000095917908 426375306 /nfs/dbraw/zinc/37/53/06/426375306.db2.gz ZBHNOTWAPUTXAH-UHFFFAOYSA-N 0 0 309.041 2.565 10 0 DFAERN CCCNc1cccnc1N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000096327819 426414031 /nfs/dbraw/zinc/41/40/31/426414031.db2.gz AHEHSSRHLXDEAI-UHFFFAOYSA-N 0 0 320.437 2.961 10 0 DFAERN CCOC(=O)[C@H](Nc1ccc(OC)cc1)C(=O)c1ccccc1 ZINC000098179440 426480063 /nfs/dbraw/zinc/48/00/63/426480063.db2.gz DGWNBMFTIRTHNJ-MRXNPFEDSA-N 0 0 313.353 2.922 10 0 DFAERN CCOC(=O)C(O)=C(C)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000100026280 426480550 /nfs/dbraw/zinc/48/05/50/426480550.db2.gz VOYYSKVIYBQRRG-QMMMGPOBSA-N 0 0 302.248 2.656 10 0 DFAERN COCCCNC(=O)c1ccc(-c2ccc(Cl)c(N)c2)o1 ZINC000226350104 426620795 /nfs/dbraw/zinc/62/07/95/426620795.db2.gz PTDDAYUOHACHEI-UHFFFAOYSA-N 0 0 308.765 2.949 10 0 DFAERN O=C1OCCN1/C(I)=C\c1ccccc1 ZINC000222173456 426580813 /nfs/dbraw/zinc/58/08/13/426580813.db2.gz GNEKPDGSDZWDMY-NTMALXAHSA-N 0 0 315.110 2.872 10 0 DFAERN C[C@@H]1CN(C(=O)c2ccc(-c3ccccc3N)o2)C[C@@H](C)O1 ZINC000226301217 426617226 /nfs/dbraw/zinc/61/72/26/426617226.db2.gz POCVCQDTEDEQMO-VXGBXAGGSA-N 0 0 300.358 2.778 10 0 DFAERN O=C(Cc1ccc(-n2cnnc2)cc1)N1CCC[C@@H]2CCCC[C@H]21 ZINC000333541247 271377517 /nfs/dbraw/zinc/37/75/17/271377517.db2.gz HYKAZDJLCMNVRM-FUHWJXTLSA-N 0 0 324.428 2.991 10 0 DFAERN O=C([C@H]1CCCc2sccc21)N1CCC[C@H](c2nnc[nH]2)C1 ZINC000333538647 271378220 /nfs/dbraw/zinc/37/82/20/271378220.db2.gz ZHPVMBCMZICTGL-AAEUAGOBSA-N 0 0 316.430 2.692 10 0 DFAERN CC(C)[C@@H]1N(C(=O)NC[C@H]2CCO[C@H]2C(C)C)C[C@@]12CCCO2 ZINC000333566501 271380177 /nfs/dbraw/zinc/38/01/77/271380177.db2.gz HWEATYDGCWXKGN-CVYDXHPNSA-N 0 0 324.465 2.647 10 0 DFAERN CC(C)n1c([C@@H]2COCCO2)nnc1N(C)CC1CCCCC1 ZINC000333695948 271385934 /nfs/dbraw/zinc/38/59/34/271385934.db2.gz NELJHNXTGVSFMI-HNNXBMFYSA-N 0 0 322.453 2.963 10 0 DFAERN CN(C(=O)CNc1cnc2c(n1)CCCC2)C1CCCCC1 ZINC000333871621 271397768 /nfs/dbraw/zinc/39/77/68/271397768.db2.gz BTPINPPKFNUPRO-UHFFFAOYSA-N 0 0 302.422 2.558 10 0 DFAERN CCOc1oc(C(=O)N2C[C@@H]3[C@@H]4CC[C@@H](C4)[C@@]3(C)C2)nc1C ZINC000333874373 271399609 /nfs/dbraw/zinc/39/96/09/271399609.db2.gz VFNWLVXHTVYQEZ-IPJQOSJUSA-N 0 0 304.390 2.890 10 0 DFAERN CC(C)[C@H]1N(C(=O)NCc2cnc(C3CC3)o2)C[C@@]12CCCO2 ZINC000333878354 271399960 /nfs/dbraw/zinc/39/99/60/271399960.db2.gz QYBAEWUPNCAMIY-PBHICJAKSA-N 0 0 319.405 2.651 10 0 DFAERN CCC[C@@H]1c2nccn2CCCN1C(=O)Cc1c(C)noc1C ZINC000253410244 427206478 /nfs/dbraw/zinc/20/64/78/427206478.db2.gz NBDIJBDWVCSMFG-OAHLLOKOSA-N 0 0 316.405 2.804 10 0 DFAERN CCOC(=O)Cc1c(OC)ccc(OC)c1Br ZINC000260925991 427334872 /nfs/dbraw/zinc/33/48/72/427334872.db2.gz WGJQQFKJAIWPPD-UHFFFAOYSA-N 0 0 303.152 2.572 10 0 DFAERN CCc1ccc(C(C)(C)c2nc([C@@H]3C[NH2+]CCN3C)no2)cc1 ZINC000263275918 427452616 /nfs/dbraw/zinc/45/26/16/427452616.db2.gz SURRBEMAJYUVDA-HNNXBMFYSA-N 0 0 314.433 2.534 10 0 DFAERN O=C([C@H]1CC(F)(F)CN1)N1CCC[C@H](c2ccccc2)CC1 ZINC000263206499 427438056 /nfs/dbraw/zinc/43/80/56/427438056.db2.gz JTLQZCHJURODDG-LSDHHAIUSA-N 0 0 308.372 2.780 10 0 DFAERN CCn1c(=O)c2sc(N3CCCC[C@H]3C)nc2[nH]c1=S ZINC000103594552 276711708 /nfs/dbraw/zinc/71/17/08/276711708.db2.gz QIGPNRHAJXEDIG-MRVPVSSYSA-N 0 0 310.448 2.540 10 0 DFAERN Cc1ccc(I)c(CO)c1OC(F)F ZINC000575663559 430088170 /nfs/dbraw/zinc/08/81/70/430088170.db2.gz APXCMEWCNHEFSX-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN OCc1cc(I)cc(OC(F)F)c1F ZINC000575658863 430088773 /nfs/dbraw/zinc/08/87/73/430088773.db2.gz JJFWSLFWFLRZAL-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN O=Cc1ccc(OC(F)F)c(F)c1I ZINC000575658694 430088795 /nfs/dbraw/zinc/08/87/95/430088795.db2.gz HTGQGXVYHWOUMG-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN O=Cc1cc(I)cc(F)c1OC(F)F ZINC000575660263 430089060 /nfs/dbraw/zinc/08/90/60/430089060.db2.gz WXBMNTGLEKFIOH-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN Oc1c(F)ccc(I)c1OC(F)F ZINC000575659556 430089184 /nfs/dbraw/zinc/08/91/84/430089184.db2.gz GFFKVHLAKRWMFF-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN COc1cc(I)cc(OC(F)F)c1O ZINC000575661277 430089215 /nfs/dbraw/zinc/08/92/15/430089215.db2.gz COIRPTPMPQJYKH-UHFFFAOYSA-N 0 0 316.041 2.607 10 0 DFAERN Cc1cc(I)cc(CO)c1OC(F)F ZINC000575664044 430089943 /nfs/dbraw/zinc/08/99/43/430089943.db2.gz UDHQQPYZURQTGL-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN COc1cc(CO)c(I)cc1C(F)F ZINC000575671679 430091331 /nfs/dbraw/zinc/09/13/31/430091331.db2.gz UBOJEMSSGCAVST-UHFFFAOYSA-N 0 0 314.069 2.730 10 0 DFAERN COc1cc(C(F)F)c(O)cc1I ZINC000575669816 430091740 /nfs/dbraw/zinc/09/17/40/430091740.db2.gz PKCWXLBVYXOMTC-UHFFFAOYSA-N 0 0 300.042 2.943 10 0 DFAERN COc1c(I)cc(O)cc1C(F)F ZINC000575669584 430091817 /nfs/dbraw/zinc/09/18/17/430091817.db2.gz DQHIEQJYSYNDDV-UHFFFAOYSA-N 0 0 300.042 2.943 10 0 DFAERN COc1c(I)c(C(F)F)ccc1CO ZINC000575670451 430091865 /nfs/dbraw/zinc/09/18/65/430091865.db2.gz GIYLSCSYWPZNFJ-UHFFFAOYSA-N 0 0 314.069 2.730 10 0 DFAERN NC(=O)c1cc(Cl)c(Br)cc1OC(F)F ZINC000575674605 430091927 /nfs/dbraw/zinc/09/19/27/430091927.db2.gz AKVSVHSFKDSYKD-UHFFFAOYSA-N 0 0 300.486 2.803 10 0 DFAERN NC(=O)c1cc(Cl)c(Cl)cc1I ZINC000575693609 430093033 /nfs/dbraw/zinc/09/30/33/430093033.db2.gz ARUUEFLJRWMDSQ-UHFFFAOYSA-N 0 0 315.925 2.697 10 0 DFAERN CCc1cc(Br)c(C(N)=O)c(Br)c1 ZINC000575694788 430093092 /nfs/dbraw/zinc/09/30/92/430093092.db2.gz NRJRGEHLPMDEGX-UHFFFAOYSA-N 0 0 306.985 2.873 10 0 DFAERN NC(=O)c1ccc(F)c(Br)c1OC(F)(F)F ZINC000575689519 430093146 /nfs/dbraw/zinc/09/31/46/430093146.db2.gz QECYZIIRLLFUGB-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN CCc1c(SC)ccc(I)c1C(N)=O ZINC000575705880 430095665 /nfs/dbraw/zinc/09/56/65/430095665.db2.gz KOICAMWQPUNCBA-UHFFFAOYSA-N 0 0 321.183 2.674 10 0 DFAERN CCOC(=O)c1c(I)ccc(C)c1OC ZINC000575706713 430095983 /nfs/dbraw/zinc/09/59/83/430095983.db2.gz WLFLMNSTLNAFSR-UHFFFAOYSA-N 0 0 320.126 2.785 10 0 DFAERN COC(=O)Cc1cc(I)cc(C)c1C ZINC000575714662 430096846 /nfs/dbraw/zinc/09/68/46/430096846.db2.gz UEAGWYCFAALEGX-UHFFFAOYSA-N 0 0 304.127 2.624 10 0 DFAERN COC(=O)Cc1c(C)ccc(C)c1I ZINC000575714652 430097304 /nfs/dbraw/zinc/09/73/04/430097304.db2.gz SZBSTCYMUFVHKR-UHFFFAOYSA-N 0 0 304.127 2.624 10 0 DFAERN Nc1cc(I)c(Br)cc1F ZINC000575723375 430097569 /nfs/dbraw/zinc/09/75/69/430097569.db2.gz WPBJAWMYRQJSGS-UHFFFAOYSA-N 0 0 315.911 2.775 10 0 DFAERN Nc1cc(C(F)(F)F)cc(I)c1O ZINC000575727884 430098285 /nfs/dbraw/zinc/09/82/85/430098285.db2.gz IPBDAQJZMUNQIZ-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN COC(=O)Cc1cc(Br)cc(N)c1Br ZINC000575729922 430098435 /nfs/dbraw/zinc/09/84/35/430098435.db2.gz ORKKOQRYICDXQY-UHFFFAOYSA-N 0 0 322.984 2.509 10 0 DFAERN Nc1c(O)ccc(C(F)(F)F)c1I ZINC000575728344 430098441 /nfs/dbraw/zinc/09/84/41/430098441.db2.gz NFBKXBGIPBDQRI-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN COc1cc(N)c(I)cc1C(F)(F)F ZINC000575728073 430098692 /nfs/dbraw/zinc/09/86/92/430098692.db2.gz NVIILLRZLUAKIO-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN Cc1cnc(CCNC(=O)c2ccncc2)n1Cc1ccccc1 ZINC000575317657 430078794 /nfs/dbraw/zinc/07/87/94/430078794.db2.gz UXVKEXPYUVXEKE-UHFFFAOYSA-N 0 0 320.396 2.607 10 0 DFAERN COC(=O)c1cc(N)cc(OC(F)(F)F)c1Br ZINC000575380897 430080043 /nfs/dbraw/zinc/08/00/43/430080043.db2.gz JJLRRISOCFNLPR-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN Cc1cnc(-c2ccncc2)n1CCNC(=O)CC1CCCC1 ZINC000575555766 430084876 /nfs/dbraw/zinc/08/48/76/430084876.db2.gz RMAJYCXZYFVSQM-UHFFFAOYSA-N 0 0 312.417 2.950 10 0 DFAERN COC(=O)c1cc(N)c(OC(F)(F)F)c(C(F)(F)F)c1 ZINC000575638080 430086981 /nfs/dbraw/zinc/08/69/81/430086981.db2.gz OBHCOWYTWWWPQS-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN CCOc1cc(C#N)cc(OC)c1I ZINC000575648908 430087182 /nfs/dbraw/zinc/08/71/82/430087182.db2.gz WCEMXQGEBNWMPJ-UHFFFAOYSA-N 0 0 303.099 2.570 10 0 DFAERN COC(=O)c1c(OC(F)(F)F)ccc(N)c1C(F)(F)F ZINC000575637707 430087268 /nfs/dbraw/zinc/08/72/68/430087268.db2.gz IUIITXITVRWKRT-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN COC(=O)Cc1cc(C(F)(F)F)cc(OC(F)(F)F)c1N ZINC000575637569 430087363 /nfs/dbraw/zinc/08/73/63/430087363.db2.gz FRSBRDHAZLXBGZ-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN CCOc1cc(I)c(C(C)=O)cc1C#N ZINC000575643787 430087466 /nfs/dbraw/zinc/08/74/66/430087466.db2.gz BZFRRIPDQKMNGC-UHFFFAOYSA-N 0 0 315.110 2.764 10 0 DFAERN CC(=O)c1cc(I)nc(C(F)(F)F)c1 ZINC000095766487 277106333 /nfs/dbraw/zinc/10/63/33/277106333.db2.gz HOUMSPBYDBWUCR-UHFFFAOYSA-N 0 0 315.032 2.908 10 0 DFAERN CN1CCc2ncnc(N[C@@H]3CCCc4c(O)cccc43)c2C1 ZINC000330043277 277190804 /nfs/dbraw/zinc/19/08/04/277190804.db2.gz CKMDGYVLVYJVTN-MRXNPFEDSA-N 0 0 310.401 2.660 10 0 DFAERN CC(C)[C@H]1N(C(=O)c2noc3c2CCCCC3)C[C@]12CCCO2 ZINC000329356463 277973651 /nfs/dbraw/zinc/97/36/51/277973651.db2.gz ZKKIJIRUSBVWOA-SJLPKXTDSA-N 0 0 318.417 2.973 10 0 DFAERN CC(C)[C@H](C(=O)N1CCC[C@@]2(CNC(=O)C2)C1)c1ccncc1 ZINC000329268105 280147567 /nfs/dbraw/zinc/14/75/67/280147567.db2.gz GJMGFBXFSYULNR-FUHWJXTLSA-N 0 0 315.417 2.790 10 0 DFAERN C[C@@H]1c2ccsc2CCN1S(=O)(=O)c1ccc(O)cc1 ZINC000042782560 289098542 /nfs/dbraw/zinc/09/85/42/289098542.db2.gz VHNHPBCNTSDQGM-SNVBAGLBSA-N 0 0 309.412 2.762 10 0 DFAERN COc1ccc([C@H]2CNCCN2C(=O)OC(C)(C)C)c(OC)c1 ZINC000095752232 295250341 /nfs/dbraw/zinc/25/03/41/295250341.db2.gz ZUAJUCYWOCGOBI-CQSZACIVSA-N 0 0 322.405 2.585 10 0 DFAERN Cc1nn(C)cc1Nc1nc(Cl)nc2c1ncn2C(C)C ZINC000584590426 337369288 /nfs/dbraw/zinc/36/92/88/337369288.db2.gz LWFFCSZKKYVOKE-UHFFFAOYSA-N 0 0 305.773 2.846 10 0 DFAERN COc1cc2c(cc1O)[C@H]1Cc3cc(O)c(OC)cc3[C@@H](C2)N1 ZINC000584602155 337371060 /nfs/dbraw/zinc/37/10/60/337371060.db2.gz JFDBYBQIRWEKCS-ZIAGYGMSSA-N 0 0 313.353 2.599 10 0 DFAERN CCOP(=O)(OCC)[C@@]1(O)C(=O)Nc2ccc(Cl)cc21 ZINC000584602077 337371075 /nfs/dbraw/zinc/37/10/75/337371075.db2.gz MCIPZGOXMHIUML-GFCCVEGCSA-N 0 0 319.681 2.703 10 0 DFAERN COc1ccc2[nH]c3c(c2c1)CCNC(=O)[C@@H]3c1ccccc1 ZINC000584591750 337373490 /nfs/dbraw/zinc/37/34/90/337373490.db2.gz HOGMIAIGDHXAGL-QGZVFWFLSA-N 0 0 306.365 2.981 10 0 DFAERN CS(=O)(=O)Cc1cc(C=O)ccc1OCc1ccccc1 ZINC000584592632 337373616 /nfs/dbraw/zinc/37/36/16/337373616.db2.gz WOVCOTFJFRFGLG-UHFFFAOYSA-N 0 0 304.367 2.623 10 0 DFAERN COc1ccc(OC)c2c1CCC(=O)[C@H]2C(=O)OC(C)(C)C ZINC000584662143 337378441 /nfs/dbraw/zinc/37/84/41/337378441.db2.gz PMLOULREANGGKE-OAHLLOKOSA-N 0 0 306.358 2.644 10 0 DFAERN CCOc1ncc(Br)cc1[C@]1(CF)CCOC1 ZINC000584648278 337380394 /nfs/dbraw/zinc/38/03/94/337380394.db2.gz BTPPUINZETVIDE-LBPRGKRZSA-N 0 0 304.159 2.870 10 0 DFAERN C[C@@H]1C[C@H](C(=O)N2CCC[C@@H](c3nccs3)C2)CCC1=O ZINC000328940099 533765273 /nfs/dbraw/zinc/76/52/73/533765273.db2.gz HKALAXRLMPYYKM-JHJVBQTASA-N 0 0 306.431 2.854 10 0 DFAERN CC(C)(C)OC(=O)N1C[C@@H]2CC[C@](O)(C(F)(F)F)C[C@@H]2C1 ZINC000072208822 518816753 /nfs/dbraw/zinc/81/67/53/518816753.db2.gz OMVWOAHLWKRPRF-OPQQBVKSSA-N 0 0 309.328 2.947 10 0 DFAERN COC(=O)c1cc2sccc2n1CC(=O)N1CCCCC1 ZINC000045921081 521925102 /nfs/dbraw/zinc/92/51/02/521925102.db2.gz WBFBHNSITYNCHK-UHFFFAOYSA-N 0 0 306.387 2.502 10 0 DFAERN O=C(C[C@@H]1CCCCNC1=O)N1CCC[C@@H](c2nccs2)C1 ZINC000328771049 534686707 /nfs/dbraw/zinc/68/67/07/534686707.db2.gz JGWPRLSKSMJBBJ-QWHCGFSZSA-N 0 0 321.446 2.996 10 0 DFAERN CCC(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 ZINC000028524477 581097740 /nfs/dbraw/zinc/09/77/40/581097740.db2.gz JZHZYDWBOPFLGO-UHFFFAOYSA-N 0 0 307.353 2.862 10 0 DFAERN CC(C)[C@H]([NH2+]C1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1)C(=O)[O-] ZINC000390109468 598196558 /nfs/dbraw/zinc/19/65/58/598196558.db2.gz BTOBADLMSCNGCH-FBVQUNGASA-N 0 0 316.445 2.881 10 0 DFAERN Cc1c(Cl)cccc1NC(=O)C[N@@H+](CCC(=O)[O-])C(C)C ZINC000037596120 600218720 /nfs/dbraw/zinc/21/87/20/600218720.db2.gz QIBPOFDAKQPUEH-UHFFFAOYSA-N 0 0 312.797 2.772 10 0 DFAERN CC(C)[N@H+](CCC(=O)[O-])CC(=O)Nc1ccc(F)cc1Cl ZINC000037596151 600446170 /nfs/dbraw/zinc/44/61/70/600446170.db2.gz SKAFXZMOEMIONG-UHFFFAOYSA-N 0 0 316.760 2.603 10 0 DFAERN C[C@@H]1CN(Cc2ccccc2)C[C@H]1[NH2+]C1CCC(C(=O)[O-])CC1 ZINC000389784457 601559863 /nfs/dbraw/zinc/55/98/63/601559863.db2.gz KQRZAKJWGDTLLC-AGERRDQYSA-N 0 0 316.445 2.740 10 0 DFAERN C[C@@H]1C[C@@H]([NH2+]C2CCC(C(=O)[O-])CC2)CN1Cc1ccccc1 ZINC000381846719 605163032 /nfs/dbraw/zinc/16/30/32/605163032.db2.gz DMHUGKOYICNGFI-AGERRDQYSA-N 0 0 316.445 2.882 10 0 DFAERN COc1cccc(NC(=O)c2cc(=O)n(C)c3ccccc23)c1 ZINC000074715117 185011625 /nfs/dbraw/zinc/01/16/25/185011625.db2.gz CJKYPLOJFLROJH-UHFFFAOYSA-N 0 0 308.337 2.799 10 0 DFAERN COc1ccc(-n2nc(C(F)(F)F)cc2COC(C)=O)cc1 ZINC000095752006 185383763 /nfs/dbraw/zinc/38/37/63/185383763.db2.gz OCBXEFXIHRFOOL-UHFFFAOYSA-N 0 0 314.263 2.963 10 0 DFAERN COC(=O)Cc1c(C)cc(I)cc1C ZINC000225235049 398347976 /nfs/dbraw/zinc/34/79/76/398347976.db2.gz BLYTWYRXHHITQE-UHFFFAOYSA-N 0 0 304.127 2.624 10 0 DFAERN Nc1nnc(-c2ccc(F)cc2I)s1 ZINC000230279274 398356672 /nfs/dbraw/zinc/35/66/72/398356672.db2.gz LTFIXRUMEJTLCU-UHFFFAOYSA-N 0 0 321.118 2.531 10 0 DFAERN Brc1ccn(-c2ncccc2Br)n1 ZINC000231570600 398357691 /nfs/dbraw/zinc/35/76/91/398357691.db2.gz PZBYFGOOZKOYKK-UHFFFAOYSA-N 0 0 302.957 2.792 10 0 DFAERN Cc1cc(C(=O)Nc2cnc(C)nc2C2CC2)c2cnn(C)c2n1 ZINC000328770051 231335897 /nfs/dbraw/zinc/33/58/97/231335897.db2.gz IWHZLDYZSFQEKU-UHFFFAOYSA-N 0 0 322.372 2.505 10 0 DFAERN Cc1nc(CN(C)C(=O)c2sc3nccn3c2C)cs1 ZINC000328773300 231338447 /nfs/dbraw/zinc/33/84/47/231338447.db2.gz DQENYVOBTHXMKE-UHFFFAOYSA-N 0 0 306.416 2.741 10 0 DFAERN Cc1ncc(-c2nnc(I)s2)s1 ZINC000235962513 398361322 /nfs/dbraw/zinc/36/13/22/398361322.db2.gz YLRBEVSFAQYXHS-UHFFFAOYSA-N 0 0 309.157 2.575 10 0 DFAERN Cc1nc(C2(NCc3nc4cccnc4s3)CCCC2)no1 ZINC000328887513 231377736 /nfs/dbraw/zinc/37/77/36/231377736.db2.gz PMXDCXQWDXSTNM-UHFFFAOYSA-N 0 0 315.402 2.942 10 0 DFAERN Cc1nc(N)sc1-c1ccc(S(C)(=O)=O)c(Cl)c1 ZINC000088265081 185243952 /nfs/dbraw/zinc/24/39/52/185243952.db2.gz MFGIZMACDIJJTJ-UHFFFAOYSA-N 0 0 302.808 2.758 10 0 DFAERN Cn1nccc1[C@@H]1CCCCN1C(=O)C[C@H]1CCCCNC1=O ZINC000329009597 231412910 /nfs/dbraw/zinc/41/29/10/231412910.db2.gz OEYKHKOWALLURY-HIFRSBDPSA-N 0 0 318.421 2.620 10 0 DFAERN CCOC(=O)Cc1ccc(I)cc1C ZINC000238259762 398377555 /nfs/dbraw/zinc/37/75/55/398377555.db2.gz BLJMGGWLQOJLPE-UHFFFAOYSA-N 0 0 304.127 2.705 10 0 DFAERN Cc1c(I)ccnc1OC(F)(F)F ZINC000238506144 398378209 /nfs/dbraw/zinc/37/82/09/398378209.db2.gz UGCNFQBTNKMEGD-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN Fc1cc(I)cc(OC(F)(F)F)n1 ZINC000238603033 398378421 /nfs/dbraw/zinc/37/84/21/398378421.db2.gz UWRZYGMBBJYIBS-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN [NH3+][C@@H](CF)c1cc(Br)c([O-])c(Br)c1 ZINC000238572208 398378440 /nfs/dbraw/zinc/37/84/40/398378440.db2.gz NGJUXVPDWOOMIE-ZETCQYMHSA-N 0 0 312.964 2.887 10 0 DFAERN CNc1ncnc2c1c(I)cn2C(C)C ZINC000090505715 185299330 /nfs/dbraw/zinc/29/93/30/185299330.db2.gz XGUMSIVOFJMGEC-UHFFFAOYSA-N 0 0 316.146 2.659 10 0 DFAERN Nc1c(Br)cc(-n2ccnc2)cc1Br ZINC000090587967 185305261 /nfs/dbraw/zinc/30/52/61/185305261.db2.gz AWKKDMAXKLEGPF-UHFFFAOYSA-N 0 0 316.984 2.980 10 0 DFAERN COc1ccccc1C(=O)c1cc(-c2ccccc2)n[nH]c1=O ZINC000090555069 185303161 /nfs/dbraw/zinc/30/31/61/185303161.db2.gz SJIJPLABLPWUEE-UHFFFAOYSA-N 0 0 306.321 2.677 10 0 DFAERN Cn1ccc(NC(=O)c2cc(O)cc(OC3CCCC3)c2)n1 ZINC000090711767 185311031 /nfs/dbraw/zinc/31/10/31/185311031.db2.gz DSNLNSGNDLZKHP-UHFFFAOYSA-N 0 0 301.346 2.699 10 0 DFAERN O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1nccs1 ZINC000090624596 185307277 /nfs/dbraw/zinc/30/72/77/185307277.db2.gz STAXDSARVGMCNR-UHFFFAOYSA-N 0 0 310.342 2.662 10 0 DFAERN CC1=C(I)[C@@H](c2ccccc2)OC1=O ZINC000090662606 185308475 /nfs/dbraw/zinc/30/84/75/185308475.db2.gz GZLIAZLIVLVQPO-SNVBAGLBSA-N 0 0 300.095 2.994 10 0 DFAERN CC(C)c1cc2[nH]nc(I)c2c(N)c1 ZINC000014985936 398391894 /nfs/dbraw/zinc/39/18/94/398391894.db2.gz JHPGOIKADMWJLK-UHFFFAOYSA-N 0 0 301.131 2.873 10 0 DFAERN CC[C@H](NC(=O)NC[C@@H]1CC(=O)N(C2CC2)C1)c1cccs1 ZINC000181502008 199307449 /nfs/dbraw/zinc/30/74/49/199307449.db2.gz VITCUTAHYTWRSS-AAEUAGOBSA-N 0 0 321.446 2.509 10 0 DFAERN CCN1CCO[C@](O)(c2ccccc2)[C@H]1c1ccc(OC)cc1 ZINC000016943279 398403054 /nfs/dbraw/zinc/40/30/54/398403054.db2.gz MDPIBSWCGDZSOV-RTBURBONSA-N 0 0 313.397 2.934 10 0 DFAERN CN(C)c1cccc(OC2CC2)c1I ZINC000095712432 282298901 /nfs/dbraw/zinc/29/89/01/282298901.db2.gz NCUMNAAOTXMIQE-UHFFFAOYSA-N 0 0 303.143 2.898 10 0 DFAERN O=C(c1cn2ccccc2n1)N1CCC[C@@H](c2nccs2)C1 ZINC000067047071 398414651 /nfs/dbraw/zinc/41/46/51/398414651.db2.gz AJJTWDQBOLMPGU-GFCCVEGCSA-N 0 0 312.398 2.811 10 0 DFAERN CC1=N[C@@H]2CCN(C(=O)c3ccc(N)cc3)c3ccccc3C2=N1 ZINC000585656256 398440393 /nfs/dbraw/zinc/44/03/93/398440393.db2.gz DBVGQZDHSOALDW-MRXNPFEDSA-N 0 0 318.380 2.909 10 0 DFAERN COc1cc(O)c(OC)c2c1C(=O)C[C@H](c1ccccc1O)O2 ZINC000585138833 398434881 /nfs/dbraw/zinc/43/48/81/398434881.db2.gz SJYKCNDMHBDJEC-CYBMUJFWSA-N 0 0 316.309 2.822 10 0 DFAERN CC(C)(C)C(=O)c1ccc(COCCN2CCOCC2)cc1 ZINC000027617816 398464765 /nfs/dbraw/zinc/46/47/65/398464765.db2.gz PUTOWNHUVQJWTC-UHFFFAOYSA-N 0 0 305.418 2.764 10 0 DFAERN COc1cc(N)cc(Br)c1NC(=O)c1ccco1 ZINC000227147451 201793068 /nfs/dbraw/zinc/79/30/68/201793068.db2.gz DMJSAHNUDYUTKB-UHFFFAOYSA-N 0 0 311.135 2.885 10 0 DFAERN Clc1ccc(I)cc1NC1COC1 ZINC000300902893 398493557 /nfs/dbraw/zinc/49/35/57/398493557.db2.gz DCNMNBRKPZMPJZ-UHFFFAOYSA-N 0 0 309.534 2.755 10 0 DFAERN O[C@@H](c1ccns1)c1cccc(I)c1 ZINC000306593261 398508702 /nfs/dbraw/zinc/50/87/02/398508702.db2.gz WWAOPASMKVFARG-SNVBAGLBSA-N 0 0 317.151 2.829 10 0 DFAERN Nc1cc(OC(F)(F)F)c(F)cc1I ZINC000306584719 398508779 /nfs/dbraw/zinc/50/87/79/398508779.db2.gz SATAIMHKRLATPZ-UHFFFAOYSA-N 0 0 321.011 2.911 10 0 DFAERN Nc1cc(I)c(F)c(OC(F)(F)F)c1 ZINC000306591939 398508845 /nfs/dbraw/zinc/50/88/45/398508845.db2.gz YZALTTWLNHBCRV-UHFFFAOYSA-N 0 0 321.011 2.911 10 0 DFAERN NC(=O)c1cc(F)c(F)c(Br)c1Br ZINC000306657691 398509429 /nfs/dbraw/zinc/50/94/29/398509429.db2.gz NCPJTDYDLBPUPH-UHFFFAOYSA-N 0 0 314.911 2.589 10 0 DFAERN CCC(=O)Nc1cncc(Br)c1Br ZINC000306658970 398509489 /nfs/dbraw/zinc/50/94/89/398509489.db2.gz JDIYDKQPIGFUCS-UHFFFAOYSA-N 0 0 307.973 2.955 10 0 DFAERN COc1cc(I)c(OC)c(C(C)=O)c1 ZINC000307339453 398510842 /nfs/dbraw/zinc/51/08/42/398510842.db2.gz TWCIGSHXCDZSJC-UHFFFAOYSA-N 0 0 306.099 2.511 10 0 DFAERN CCOC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C ZINC000034239244 398547193 /nfs/dbraw/zinc/54/71/93/398547193.db2.gz RBNLTEYFZWDKPC-CQSZACIVSA-N 0 0 312.431 2.622 10 0 DFAERN CC(C)Cc1ccc([C@@H](C)C(=O)N[C@@H](C)COCCO)cc1 ZINC000034019495 398547566 /nfs/dbraw/zinc/54/75/66/398547566.db2.gz ZBLAMPCAKUMGOZ-LSDHHAIUSA-N 0 0 307.434 2.502 10 0 DFAERN Nc1cc(NC(=O)COCC(F)(F)C(F)F)ccc1Cl ZINC000034958337 398549299 /nfs/dbraw/zinc/54/92/99/398549299.db2.gz ZVXGHVYKWMBFIR-UHFFFAOYSA-N 0 0 314.666 2.778 10 0 DFAERN Ic1ccccc1NC[C@@H]1CCOC1 ZINC000034957781 398549476 /nfs/dbraw/zinc/54/94/76/398549476.db2.gz YCFVEWWLJHWNDL-VIFPVBQESA-N 0 0 303.143 2.740 10 0 DFAERN O=c1[nH]ccc2c(CO)cc3ccc(Br)cc3c12 ZINC000034845231 398549765 /nfs/dbraw/zinc/54/97/65/398549765.db2.gz PRHVVGXYERZQIZ-UHFFFAOYSA-N 0 0 304.143 2.936 10 0 DFAERN O=C(NCc1ccccc1)c1c[nH]c2c1c1ccccc1[nH]c2=O ZINC000034604872 398548499 /nfs/dbraw/zinc/54/84/99/398548499.db2.gz VVBSUGJGRWEJDI-UHFFFAOYSA-N 0 0 317.348 2.939 10 0 DFAERN CN(Cc1cn2c(cccc2F)n1)[C@H]1CCOc2cccnc21 ZINC000035010471 398550100 /nfs/dbraw/zinc/55/01/00/398550100.db2.gz JFAZEGWUUDHIAI-ZDUSSCGKSA-N 0 0 312.348 2.824 10 0 DFAERN COC(=O)Nc1c(Br)cc(N)cc1Br ZINC000036743900 398554059 /nfs/dbraw/zinc/55/40/59/398554059.db2.gz MSOHUVSACVJGSC-UHFFFAOYSA-N 0 0 323.972 2.972 10 0 DFAERN Ic1ccc(CNc2cccnc2)o1 ZINC000037187116 398554878 /nfs/dbraw/zinc/55/48/78/398554878.db2.gz ZYJTXJWFKTYUFI-UHFFFAOYSA-N 0 0 300.099 2.891 10 0 DFAERN Cc1cc(F)ccc1OCC(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000038356025 398557217 /nfs/dbraw/zinc/55/72/17/398557217.db2.gz UOMDHXGTOANKNW-UHFFFAOYSA-N 0 0 322.357 2.799 10 0 DFAERN CC[C@H](C(=O)OC)c1ccc(I)cc1 ZINC000038982487 398558268 /nfs/dbraw/zinc/55/82/68/398558268.db2.gz ALKHJAWRBOREAX-JTQLQIEISA-N 0 0 304.127 2.958 10 0 DFAERN Cc1nn([C@@H]2CC[C@@H](C)C2)c(N)c1I ZINC000070763212 398598121 /nfs/dbraw/zinc/59/81/21/398598121.db2.gz QVPAFWVZWPKRON-HTRCEHHLSA-N 0 0 305.163 2.739 10 0 DFAERN Cc1ccc(-c2nnc(I)s2)cn1 ZINC000071052063 398610198 /nfs/dbraw/zinc/61/01/98/398610198.db2.gz LNJRYCZNXCXCDA-UHFFFAOYSA-N 0 0 303.128 2.513 10 0 DFAERN CC(C)(C)C(=O)CNC(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000072256910 191088803 /nfs/dbraw/zinc/08/88/03/191088803.db2.gz USROEVNXRLQLTR-UHFFFAOYSA-N 0 0 309.234 2.727 10 0 DFAERN CCNC(=O)Nc1nc(CN2CCc3ccccc3C2)cs1 ZINC000044120653 398637133 /nfs/dbraw/zinc/63/71/33/398637133.db2.gz HGJHAPYXVXHLTP-UHFFFAOYSA-N 0 0 316.430 2.843 10 0 DFAERN C[C@@H](C(=O)NC1CCCC1)n1nc(-c2ccccc2)ccc1=O ZINC000044390667 398642565 /nfs/dbraw/zinc/64/25/65/398642565.db2.gz ARWVJLNXCVOYLR-ZDUSSCGKSA-N 0 0 311.385 2.530 10 0 DFAERN CC[C@@H](C)NC(=O)[C@@H](C)n1nc(-c2ccc(C)cc2)ccc1=O ZINC000044390978 398642866 /nfs/dbraw/zinc/64/28/66/398642866.db2.gz PNRRFXHLNSEASR-ZIAGYGMSSA-N 0 0 313.401 2.694 10 0 DFAERN O=C(Cn1cnc2ccccc21)NCc1c(F)cccc1F ZINC000044442782 398643219 /nfs/dbraw/zinc/64/32/19/398643219.db2.gz XDDYFJISFFTSRZ-UHFFFAOYSA-N 0 0 301.296 2.631 10 0 DFAERN O=C(NCc1ccccc1)Nc1nc2c(s1)C(=O)CCC2 ZINC000044449951 398644380 /nfs/dbraw/zinc/64/43/80/398644380.db2.gz NHJCWAADMQBQCP-UHFFFAOYSA-N 0 0 301.371 2.984 10 0 DFAERN Cc1cccc(NC(=O)C2CCN(C(=O)NC3CC3)CC2)c1C ZINC000044457997 398644386 /nfs/dbraw/zinc/64/43/86/398644386.db2.gz GJBMOMFABKNPNP-UHFFFAOYSA-N 0 0 315.417 2.826 10 0 DFAERN CCOC(=O)c1ccc(-c2ccc(Br)cc2)[nH]c1=O ZINC000072416836 191155052 /nfs/dbraw/zinc/15/50/52/191155052.db2.gz VYRFGCCBYHXGFE-UHFFFAOYSA-N 0 0 322.158 2.981 10 0 DFAERN O=C(c1c[nH]c2ccccc12)N1CC[C@@H](Nc2cccnc2)C1 ZINC000097942275 398670215 /nfs/dbraw/zinc/67/02/15/398670215.db2.gz KEVXEYHDPCKRPP-CQSZACIVSA-N 0 0 306.369 2.890 10 0 DFAERN Cc1nc2nc(C)c(C(=O)Nc3ccc(C)c(Cl)c3)cn2n1 ZINC000072466339 191174653 /nfs/dbraw/zinc/17/46/53/191174653.db2.gz XYHXTEVTAGIYIT-UHFFFAOYSA-N 0 0 315.764 2.955 10 0 DFAERN CCOc1cc(OC)cc(OC)c1I ZINC000396117215 398679333 /nfs/dbraw/zinc/67/93/33/398679333.db2.gz DZBIWSNYJJPFLY-UHFFFAOYSA-N 0 0 308.115 2.707 10 0 DFAERN CCOc1ccc(OC)c(I)c1OC ZINC000396128231 398679432 /nfs/dbraw/zinc/67/94/32/398679432.db2.gz UQJSPLHCXNVPHC-UHFFFAOYSA-N 0 0 308.115 2.707 10 0 DFAERN CCOC(=O)c1ccc(C)c(C#N)c1I ZINC000396159325 398680024 /nfs/dbraw/zinc/68/00/24/398680024.db2.gz LKICJDLWBDPVHI-UHFFFAOYSA-N 0 0 315.110 2.648 10 0 DFAERN CCOC(=O)c1cc(C#N)cc(I)c1C ZINC000396169335 398680026 /nfs/dbraw/zinc/68/00/26/398680026.db2.gz YTBRIQUYABKZKD-UHFFFAOYSA-N 0 0 315.110 2.648 10 0 DFAERN Cc1cccc(OCC(=O)NC(=S)N2CCC(C)CC2)c1 ZINC000000508380 180809946 /nfs/dbraw/zinc/80/99/46/180809946.db2.gz ZCNICDNHLFCWAV-UHFFFAOYSA-N 0 0 306.431 2.507 10 0 DFAERN O=C([C@@H]1CCc2n[nH]nc2C1)N1CCC[C@@H]1/C=C\c1ccccc1 ZINC000427845202 398701939 /nfs/dbraw/zinc/70/19/39/398701939.db2.gz WQCLTWZOGAGVOP-JBILIXEDSA-N 0 0 322.412 2.614 10 0 DFAERN O=C(N[C@H]1CCC[C@H](C(F)(F)F)C1)c1ccc2nccnc2n1 ZINC000329202708 295866182 /nfs/dbraw/zinc/86/61/82/295866182.db2.gz YFQDNGZJDFXZTD-UWVGGRQHSA-N 0 0 324.306 2.876 10 0 DFAERN CCNC(=O)NC(=O)[C@H](C)Oc1cc(Cl)ccc1Cl ZINC000003522058 181030069 /nfs/dbraw/zinc/03/00/69/181030069.db2.gz RDLUFRACBOBPIW-ZETCQYMHSA-N 0 0 305.161 2.606 10 0 DFAERN COc1ccc(-n2c(N)c(C(=O)c3ccccc3)ccc2=O)cc1 ZINC000003817703 181047380 /nfs/dbraw/zinc/04/73/80/181047380.db2.gz SIAOEFJKGZAQJR-UHFFFAOYSA-N 0 0 320.348 2.659 10 0 DFAERN COc1ccc2[nH+]cc(C(=O)[O-])c(NCc3cccnc3)c2c1 ZINC000004226225 181086041 /nfs/dbraw/zinc/08/60/41/181086041.db2.gz VMYHDCDIUDBCSV-UHFFFAOYSA-N 0 0 309.325 2.949 10 0 DFAERN Cc1ccc(NC(=O)CN2C[C@@H](c3ccccc3)CC2=O)cc1 ZINC000004927605 181174498 /nfs/dbraw/zinc/17/44/98/181174498.db2.gz RYCDSSXHKLUNDE-INIZCTEOSA-N 0 0 308.381 2.950 10 0 DFAERN COC(OC)C(=O)C1=C(O)[C@H](CCc2ccccc2)CCC1 ZINC000113267731 398739241 /nfs/dbraw/zinc/73/92/41/398739241.db2.gz KQKNBNJRBSQYNA-LSDHHAIUSA-N 0 0 304.386 2.793 10 0 DFAERN COC(=O)c1cc2c(cc1F)CC[C@@H](NC(=O)OC(C)(C)C)C2 ZINC000113783547 398740785 /nfs/dbraw/zinc/74/07/85/398740785.db2.gz NRXBXOHMJIXHNH-GFCCVEGCSA-N 0 0 323.364 2.994 10 0 DFAERN O=c1[nH]nc2c(Sc3cccc(F)c3)nc3ccccc3n12 ZINC000073665852 191339273 /nfs/dbraw/zinc/33/92/73/191339273.db2.gz VMDYPOBBKDRQDS-UHFFFAOYSA-N 0 0 312.329 2.861 10 0 DFAERN O=C(CC(=O)Nc1ccc(O)c(F)c1)Nc1ccc(F)cc1 ZINC000115315186 398751396 /nfs/dbraw/zinc/75/13/96/398751396.db2.gz RMQKLNLIYHNYQP-UHFFFAOYSA-N 0 0 306.268 2.638 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc([N+](=O)[O-])cc2)C1 ZINC000116843653 398762982 /nfs/dbraw/zinc/76/29/82/398762982.db2.gz UOOPTEWQLLZXMX-CYBMUJFWSA-N 0 0 308.334 2.903 10 0 DFAERN Cc1nn(CC2CCCC2)c(N)c1I ZINC000050272018 398805962 /nfs/dbraw/zinc/80/59/62/398805962.db2.gz WRHXZZYDPCUQDB-UHFFFAOYSA-N 0 0 305.163 2.569 10 0 DFAERN O=c1ccnc(-c2cc(Br)c(Br)o2)[nH]1 ZINC000050358954 398808355 /nfs/dbraw/zinc/80/83/55/398808355.db2.gz MMYPDJNXTCLJRQ-UHFFFAOYSA-N 0 0 319.940 2.555 10 0 DFAERN COc1c(Br)cc(Br)cc1CNO ZINC000132120777 398854851 /nfs/dbraw/zinc/85/48/51/398854851.db2.gz QPPGLXPMKBGDNR-UHFFFAOYSA-N 0 0 310.973 2.699 10 0 DFAERN CON[C@@H]1CCCc2sc(I)cc21 ZINC000134240703 398864496 /nfs/dbraw/zinc/86/44/96/398864496.db2.gz BODZQSYTJIOZGD-SSDOTTSWSA-N 0 0 309.172 2.881 10 0 DFAERN COc1ccc(-c2ccc(OC)c(OC)c(OC)c2=O)cc1 ZINC000141043711 398893308 /nfs/dbraw/zinc/89/33/08/398893308.db2.gz QGPAMHRYEWFKDY-UHFFFAOYSA-N 0 0 302.326 2.748 10 0 DFAERN COc1cc(Br)c(C2OCCCO2)cc1OC ZINC000142861190 398900056 /nfs/dbraw/zinc/90/00/56/398900056.db2.gz UTVGQVKATBHDSA-UHFFFAOYSA-N 0 0 303.152 2.902 10 0 DFAERN Cc1ccccc1[C@@H](Nc1cncc(Br)c1)C(N)=O ZINC000145260989 398907637 /nfs/dbraw/zinc/90/76/37/398907637.db2.gz XXVXMMBPETZPTP-CYBMUJFWSA-N 0 0 320.190 2.791 10 0 DFAERN CCOC(OCC)[C@H](O)C(O)(c1ccccc1)c1ccccc1 ZINC000145209407 398907684 /nfs/dbraw/zinc/90/76/84/398907684.db2.gz NSWPKYKFCOOOKK-KRWDZBQOSA-N 0 0 316.397 2.683 10 0 DFAERN COC(=O)c1c2cn(C)nc2cc(Cl)c1Br ZINC000146758174 398910783 /nfs/dbraw/zinc/91/07/83/398910783.db2.gz QCEIHQWWQQRBGK-UHFFFAOYSA-N 0 0 303.543 2.776 10 0 DFAERN COC(=O)c1ccc(F)cc1[C@@H](CF)Oc1cccnc1N ZINC000147877347 398913978 /nfs/dbraw/zinc/91/39/78/398913978.db2.gz ALTAXFHRAHFYQW-CYBMUJFWSA-N 0 0 308.284 2.679 10 0 DFAERN O=C1CCOc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 ZINC000149379236 398917340 /nfs/dbraw/zinc/91/73/40/398917340.db2.gz YJICJMJSILKKBO-UHFFFAOYSA-N 0 0 306.314 2.624 10 0 DFAERN O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)c1cnn2ccncc12 ZINC000188529766 200262091 /nfs/dbraw/zinc/26/20/91/200262091.db2.gz VANOZTVVKMWIMV-VHSXEESVSA-N 0 0 312.295 2.580 10 0 DFAERN CCCc1ccc(OCC(=O)Nc2ccc(C(N)=O)cc2)cc1 ZINC000005952303 181299795 /nfs/dbraw/zinc/29/97/95/181299795.db2.gz SSXDTSRWZYPAFZ-UHFFFAOYSA-N 0 0 312.369 2.756 10 0 DFAERN CCc1ccsc1-c1nc(I)no1 ZINC000158624498 398959274 /nfs/dbraw/zinc/95/92/74/398959274.db2.gz WGHHMGLUKCQZJC-UHFFFAOYSA-N 0 0 306.128 2.965 10 0 DFAERN O=c1cc(I)cnn1C1CCCCCC1 ZINC000158612990 398958482 /nfs/dbraw/zinc/95/84/82/398958482.db2.gz QTZNLAQCECKYLJ-UHFFFAOYSA-N 0 0 318.158 2.743 10 0 DFAERN Brc1noc(-c2cncc(Br)c2)n1 ZINC000158557587 398958574 /nfs/dbraw/zinc/95/85/74/398958574.db2.gz HXEFTOZXCPFCHF-UHFFFAOYSA-N 0 0 304.929 2.657 10 0 DFAERN C[C@H]1CN(C(=O)c2cnn3ccncc23)CC[C@H]1c1ccccc1 ZINC000193358083 201037637 /nfs/dbraw/zinc/03/76/37/201037637.db2.gz DALVIZARGUWPQT-GOEBONIOSA-N 0 0 320.396 2.995 10 0 DFAERN Clc1nc(-c2nccs2)ncc1I ZINC000161498084 398976847 /nfs/dbraw/zinc/97/68/47/398976847.db2.gz ULTOCBBTQBHPAM-UHFFFAOYSA-N 0 0 323.546 2.858 10 0 DFAERN C[C@H]1C[C@H](C(=O)c2ccc(I)cc2)CO1 ZINC000161966836 398979836 /nfs/dbraw/zinc/97/98/36/398979836.db2.gz FJWDBGGBPVYNMP-WPRPVWTQSA-N 0 0 316.138 2.899 10 0 DFAERN CCOC(=O)CNC(=O)/C(=C\c1ccccc1)c1ccccc1 ZINC000006386066 181336781 /nfs/dbraw/zinc/33/67/81/181336781.db2.gz LXITYCGIIONADP-LGMDPLHJSA-N 0 0 309.365 2.907 10 0 DFAERN C[C@@H]1Sc2cc(F)c(I)cc2NC1=O ZINC000162421791 398981155 /nfs/dbraw/zinc/98/11/55/398981155.db2.gz ZGVDWSDTPKLGOD-BYPYZUCNSA-N 0 0 323.130 2.863 10 0 DFAERN C[C@@]1(c2nnc(I)s2)CCCS1 ZINC000162606283 398983379 /nfs/dbraw/zinc/98/33/79/398983379.db2.gz ZCPQXXMPWOQCIR-ZETCQYMHSA-N 0 0 312.201 2.885 10 0 DFAERN C[C@@H](CCO)Nc1ncc(Br)cc1Br ZINC000164017914 398987344 /nfs/dbraw/zinc/98/73/44/398987344.db2.gz QGSAMOGHMXUIQY-LURJTMIESA-N 0 0 324.016 2.789 10 0 DFAERN Nc1cc(Br)cc(C(=O)NCc2ccccc2)c1 ZINC000165156282 398990068 /nfs/dbraw/zinc/99/00/68/398990068.db2.gz MQVWDWUVIKAETQ-UHFFFAOYSA-N 0 0 305.175 2.961 10 0 DFAERN O=C(Nc1ccc2cc[nH]c2c1)[C@H]1CC(=O)N(C2CCCC2)C1 ZINC000194868765 201304118 /nfs/dbraw/zinc/30/41/18/201304118.db2.gz CNOLSUJTCRLRQT-ZDUSSCGKSA-N 0 0 311.385 2.898 10 0 DFAERN CCOC(=O)C(C)(C)CCOc1ccc(NC(C)=O)c(N)c1 ZINC000166391344 398993392 /nfs/dbraw/zinc/99/33/92/398993392.db2.gz MBBJXRQQYMUFKM-UHFFFAOYSA-N 0 0 308.378 2.585 10 0 DFAERN CCOC(=O)CCCOc1cc2nc(OCC)[nH]c2c(C)c1 ZINC000166685398 398994027 /nfs/dbraw/zinc/99/40/27/398994027.db2.gz RBCYTEGELPDJDG-UHFFFAOYSA-N 0 0 306.362 2.992 10 0 DFAERN COC1(c2nsc(I)n2)CCCC1 ZINC000166110439 398994055 /nfs/dbraw/zinc/99/40/55/398994055.db2.gz LECLOKIRRLHBKD-UHFFFAOYSA-N 0 0 310.160 2.558 10 0 DFAERN O=C(Nc1ncc(Br)cn1)c1ccc(F)cc1F ZINC000170275203 399005380 /nfs/dbraw/zinc/00/53/80/399005380.db2.gz PHXRINXOULYZLG-UHFFFAOYSA-N 0 0 314.089 2.770 10 0 DFAERN CC(C)N(C(=O)Cn1c2ccccc2nc1CCCO)C(C)C ZINC000006607883 181360814 /nfs/dbraw/zinc/36/08/14/181360814.db2.gz QUBPSPSOBQEIJT-UHFFFAOYSA-N 0 0 317.433 2.607 10 0 DFAERN CC(=O)c1ccc(NC(=O)C(=O)Nc2ccc(C(C)=O)cc2)cc1 ZINC000006614924 181361411 /nfs/dbraw/zinc/36/14/11/181361411.db2.gz RWVSYTYBGGZHRR-UHFFFAOYSA-N 0 0 324.336 2.669 10 0 DFAERN COC(=O)[C@@H]1CC(Br)=NN1c1ccccc1Cl ZINC000091301641 193035566 /nfs/dbraw/zinc/03/55/66/193035566.db2.gz XJIURSBJQMVMBV-VIFPVBQESA-N 0 0 317.570 2.800 10 0 DFAERN O=C(c1ccoc1)N1CC[C@@H](Oc2cnc3ccccc3n2)C1 ZINC000618255735 399053905 /nfs/dbraw/zinc/05/39/05/399053905.db2.gz XHHZPCQNSLUVHL-CYBMUJFWSA-N 0 0 309.325 2.516 10 0 DFAERN O=C(Cc1ccsc1)N[C@@H]1CC[N@H+](Cc2ccsc2)C1 ZINC000618257036 399054104 /nfs/dbraw/zinc/05/41/04/399054104.db2.gz PMSUNAQRUKYCGD-CQSZACIVSA-N 0 0 306.456 2.743 10 0 DFAERN Cc1ccn(CC(=O)N2CCC[C@H]2/C=C\c2ccccc2)c(=O)c1 ZINC000606441602 399070858 /nfs/dbraw/zinc/07/08/58/399070858.db2.gz PUIWIMULUNPPBA-LPADLIQXSA-N 0 0 322.408 2.861 10 0 DFAERN Cc1cc(-n2c(C)cc(C(=O)N=c3sccn3C)c2C)no1 ZINC000606442256 399072430 /nfs/dbraw/zinc/07/24/30/399072430.db2.gz OSKJXLYTCRWMMM-UHFFFAOYSA-N 0 0 316.386 2.532 10 0 DFAERN C/C(Cl)=C\C(=O)NCc1nccn1CCc1ccccc1 ZINC000606446079 399073527 /nfs/dbraw/zinc/07/35/27/399073527.db2.gz CWFFOKMZIFRVRN-ACCUITESSA-N 0 0 303.793 2.885 10 0 DFAERN CCn1cc([C@H](C)NC(=O)N2C[C@@]3(CCCO3)[C@@H]2C(C)C)cn1 ZINC000334070268 284061967 /nfs/dbraw/zinc/06/19/67/284061967.db2.gz GSMGMJYHKRHKPB-QRTARXTBSA-N 0 0 320.437 2.563 10 0 DFAERN CCOC(=O)CN(C(=O)N(C)C)c1cccc(C(F)(F)F)c1 ZINC000255971837 202913323 /nfs/dbraw/zinc/91/33/23/202913323.db2.gz FKTNLJHOYCNTHF-UHFFFAOYSA-N 0 0 318.295 2.757 10 0 DFAERN Cn1nc(I)c2ccc(OC(F)F)cc21 ZINC000261507138 203073830 /nfs/dbraw/zinc/07/38/30/203073830.db2.gz FWCZGCNJPVWQOR-UHFFFAOYSA-N 0 0 324.068 2.779 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](Oc2nc3ccccc3[nH]2)C1 ZINC000095083327 193419065 /nfs/dbraw/zinc/41/90/65/193419065.db2.gz WODUVCITKWAMHI-LLVKDONJSA-N 0 0 303.362 2.951 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1C[S@@](=O)c1ccccn1 ZINC000095086053 193419721 /nfs/dbraw/zinc/41/97/21/193419721.db2.gz DRPTZYAUQQOXOY-GTJPDFRWSA-N 0 0 310.419 2.589 10 0 DFAERN Cc1ccc([S@@](=O)C2CCN(C(=O)OC(C)(C)C)CC2)nc1 ZINC000095090110 193422233 /nfs/dbraw/zinc/42/22/33/193422233.db2.gz RIFRDYUUXOWBOJ-JOCHJYFZSA-N 0 0 324.446 2.897 10 0 DFAERN COCCOC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl ZINC000008568613 181565364 /nfs/dbraw/zinc/56/53/64/181565364.db2.gz ISBWVVVELMNGRJ-UHFFFAOYSA-N 0 0 320.172 2.902 10 0 DFAERN CCC(=O)Nc1cccc(NC(=S)NC(=O)CC(C)C)c1 ZINC000009231218 181609141 /nfs/dbraw/zinc/60/91/41/181609141.db2.gz LXEQWTPWCDWYRP-UHFFFAOYSA-N 0 0 307.419 2.894 10 0 DFAERN Cc1ccc(C)c(N2C[C@@H](C(=O)Nc3cccnc3)CC2=O)c1 ZINC000010342480 181667982 /nfs/dbraw/zinc/66/79/82/181667982.db2.gz KSALMGRGDKHZCF-AWEZNQCLSA-N 0 0 309.369 2.690 10 0 DFAERN Cc1cc(C)cc(N2C[C@H](C(=O)N3CCC(C)CC3)CC2=O)c1 ZINC000011355877 181689279 /nfs/dbraw/zinc/68/92/79/181689279.db2.gz CNPXSJJELCSNMR-MRXNPFEDSA-N 0 0 314.429 2.915 10 0 DFAERN CNc1ccc(Cl)c(CN2C(=O)c3ccccc3C2=O)n1 ZINC000061639289 399162209 /nfs/dbraw/zinc/16/22/09/399162209.db2.gz ZMFCIYNMBXWQDJ-UHFFFAOYSA-N 0 0 301.733 2.573 10 0 DFAERN O=C(c1ccc(I)cc1)[C@H]1CCCOC1 ZINC000062195080 399166862 /nfs/dbraw/zinc/16/68/62/399166862.db2.gz UNIJBUARMBZCOS-JTQLQIEISA-N 0 0 316.138 2.901 10 0 DFAERN CCCNC(=O)c1cccc(NC(=S)NC(=O)CC(C)C)c1 ZINC000013620289 181869502 /nfs/dbraw/zinc/86/95/02/181869502.db2.gz VJBYOOWOOIYKEP-UHFFFAOYSA-N 0 0 321.446 2.686 10 0 DFAERN Cn1cccc(C(=O)NCC2(c3cccs3)CCCC2)c1=O ZINC000013803245 181899393 /nfs/dbraw/zinc/89/93/93/181899393.db2.gz MXTWYYOSHSLVAI-UHFFFAOYSA-N 0 0 316.426 2.689 10 0 DFAERN S=C(Nc1ccc(I)cc1)NC1CC1 ZINC000013786695 181896771 /nfs/dbraw/zinc/89/67/71/181896771.db2.gz PFBMQYSNARJZJO-UHFFFAOYSA-N 0 0 318.183 2.740 10 0 DFAERN CCn1nnc2cc(C(=O)Nc3cccc(NC(C)=O)c3)ccc21 ZINC000016643873 182055375 /nfs/dbraw/zinc/05/53/75/182055375.db2.gz ANEJKEFUTREWSN-UHFFFAOYSA-N 0 0 323.356 2.662 10 0 DFAERN CC(=O)c1cccc(N[C@H]2CC(=O)N(c3ccccc3)C2=O)c1 ZINC000017085396 182075267 /nfs/dbraw/zinc/07/52/67/182075267.db2.gz VSZWFYWSONWLOG-INIZCTEOSA-N 0 0 308.337 2.633 10 0 DFAERN CCCc1nnc(NC(=O)c2ccc(OC(C)=O)cc2)s1 ZINC000018890129 182102466 /nfs/dbraw/zinc/10/24/66/182102466.db2.gz LZGAZDNOJKDBIS-UHFFFAOYSA-N 0 0 305.359 2.668 10 0 DFAERN COc1cc(C(=O)N[C@@H](C)c2ccco2)cc(OC)c1OC ZINC000018209152 182098972 /nfs/dbraw/zinc/09/89/72/182098972.db2.gz PAMZTVLDWUQHEP-JTQLQIEISA-N 0 0 305.330 2.796 10 0 DFAERN CCS[C@H]1CC(=O)N(c2cccc(Br)c2)C1=O ZINC000019765837 182144369 /nfs/dbraw/zinc/14/43/69/182144369.db2.gz XHZVDNXKBALKEZ-JTQLQIEISA-N 0 0 314.204 2.834 10 0 DFAERN O=C1c2cc(Br)ccc2N(Cc2ccccn2)C1=O ZINC000019966831 182170825 /nfs/dbraw/zinc/17/08/25/182170825.db2.gz DUKOJBJNQJOWTK-UHFFFAOYSA-N 0 0 317.142 2.574 10 0 DFAERN CC(C)CNC(=O)CNc1ccc(Br)cc1F ZINC000020045220 182183192 /nfs/dbraw/zinc/18/31/92/182183192.db2.gz UZBRAKVGGBSBBU-UHFFFAOYSA-N 0 0 303.175 2.772 10 0 DFAERN CCOC(=O)CCn1c(C)nc2sc3c(c2c1=O)CCCC3 ZINC000020156906 182193275 /nfs/dbraw/zinc/19/32/75/182193275.db2.gz AWMGXLNQQTUMFF-UHFFFAOYSA-N 0 0 320.414 2.598 10 0 DFAERN CC[C@H](C(=O)OC)n1c(C)nc2sc3c(c2c1=O)CCCC3 ZINC000020156795 182193504 /nfs/dbraw/zinc/19/35/04/182193504.db2.gz KBJTYOSQNMUAFJ-LLVKDONJSA-N 0 0 320.414 2.769 10 0 DFAERN COc1ccc(-c2c(N)n(C)nc2C(F)(F)F)cc1OC ZINC000020272834 182202808 /nfs/dbraw/zinc/20/28/08/182202808.db2.gz OVQXCZXBGCIRLE-UHFFFAOYSA-N 0 0 301.268 2.705 10 0 DFAERN Ic1cccc(NC[C@H]2CCCO2)c1 ZINC000020359795 182211130 /nfs/dbraw/zinc/21/11/30/182211130.db2.gz KFZCTWBRYRUKJI-LLVKDONJSA-N 0 0 303.143 2.882 10 0 DFAERN CCCNC(=O)[C@H](C)Nc1cc(OC)c(Cl)cc1OC ZINC000020358491 182211199 /nfs/dbraw/zinc/21/11/99/182211199.db2.gz IEVIHFXSKMQYJQ-VIFPVBQESA-N 0 0 300.786 2.684 10 0 DFAERN Cc1ccc(C(=O)Nc2ccc(Br)cn2)cc1N ZINC000020373164 182212523 /nfs/dbraw/zinc/21/25/23/182212523.db2.gz RTUHNPBLVNRJDI-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN CC(C)NC(=O)[C@@H](C)Nc1ccc(F)cc1Br ZINC000020430762 182216453 /nfs/dbraw/zinc/21/64/53/182216453.db2.gz RXRRPBCXHCQYMW-MRVPVSSYSA-N 0 0 303.175 2.913 10 0 DFAERN NC(=S)c1ccc(Nc2ccc3c(c2)OCCCO3)nc1 ZINC000020558738 182231721 /nfs/dbraw/zinc/23/17/21/182231721.db2.gz YVFZXZOYVYOSBP-UHFFFAOYSA-N 0 0 301.371 2.621 10 0 DFAERN CC(C)OCCO[C@H](C)C(=O)Nc1ccc(Cl)cc1N ZINC000020560563 182232763 /nfs/dbraw/zinc/23/27/63/182232763.db2.gz VQMVOOCSYFJIPS-SNVBAGLBSA-N 0 0 300.786 2.691 10 0 DFAERN Nc1ccc2nc(NC(=O)CN3CCCCCC3)sc2c1 ZINC000020553347 182230987 /nfs/dbraw/zinc/23/09/87/182230987.db2.gz FQRVMLOVAVZMOF-UHFFFAOYSA-N 0 0 304.419 2.693 10 0 DFAERN CC[C@@H](C)NC(=O)[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1 ZINC000020613737 182238535 /nfs/dbraw/zinc/23/85/35/182238535.db2.gz VZHZHNUJDXATLI-ZJUUUORDSA-N 0 0 312.772 2.747 10 0 DFAERN CC(C)CNC(=O)[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1 ZINC000020613692 182238871 /nfs/dbraw/zinc/23/88/71/182238871.db2.gz MOLZZNUNYVUWKG-JTQLQIEISA-N 0 0 312.772 2.604 10 0 DFAERN Cc1nonc1CN(C)Cc1c[nH]nc1-c1ccc(F)cc1F ZINC000020781419 182246862 /nfs/dbraw/zinc/24/68/62/182246862.db2.gz LXZHGMKGYYSJJB-UHFFFAOYSA-N 0 0 319.315 2.678 10 0 DFAERN CSc1ccccc1C(=O)NCCc1nc(C)cc(C)n1 ZINC000020861300 182250207 /nfs/dbraw/zinc/25/02/07/182250207.db2.gz PBGPFPKKZUFYSU-UHFFFAOYSA-N 0 0 301.415 2.788 10 0 DFAERN COc1ccc(OCC(=O)Nc2cc(Cl)ccc2N)cc1 ZINC000021012514 182260104 /nfs/dbraw/zinc/26/01/04/182260104.db2.gz MVODLYKYNVCZRE-UHFFFAOYSA-N 0 0 306.749 2.948 10 0 DFAERN Nc1cc(Cl)ccc1S(=O)(=O)Nc1cccc(F)c1 ZINC000021016284 182260512 /nfs/dbraw/zinc/26/05/12/182260512.db2.gz HVFABHMXTIRGFS-UHFFFAOYSA-N 0 0 300.742 2.862 10 0 DFAERN C[C@H](N[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1Cl ZINC000021813493 182292582 /nfs/dbraw/zinc/29/25/82/182292582.db2.gz UQIFLQQSWFEISL-WPRPVWTQSA-N 0 0 308.230 2.831 10 0 DFAERN COc1ccc(NC2=CC(=O)N(Cc3ccccc3)C2=O)cc1 ZINC000021945331 182299832 /nfs/dbraw/zinc/29/98/32/182299832.db2.gz OABKAHBZGCBPJI-UHFFFAOYSA-N 0 0 308.337 2.560 10 0 DFAERN Cn1cc(-c2ccnc(NCCCCc3ccccn3)n2)cn1 ZINC000023311051 182356370 /nfs/dbraw/zinc/35/63/70/182356370.db2.gz AJQJQEPGTMYHGX-UHFFFAOYSA-N 0 0 308.389 2.707 10 0 DFAERN CSc1nnc(CN2CCSCC2)n1-c1ccccc1 ZINC000023634320 182364762 /nfs/dbraw/zinc/36/47/62/182364762.db2.gz BYHCPTXQGKHCAN-UHFFFAOYSA-N 0 0 306.460 2.538 10 0 DFAERN Cc1ccnc(NC(=O)c2ccn(COc3ccccc3C)n2)n1 ZINC000027972240 182500544 /nfs/dbraw/zinc/50/05/44/182500544.db2.gz LEUNCVUHJRIUTG-UHFFFAOYSA-N 0 0 323.356 2.579 10 0 DFAERN CCn1nccc1CNC(=O)c1ccccc1Br ZINC000028219371 182511900 /nfs/dbraw/zinc/51/19/00/182511900.db2.gz XFMUOVRAHODDFM-UHFFFAOYSA-N 0 0 308.179 2.596 10 0 DFAERN CCn1nccc1CN(C)C(=O)c1ccc(Br)cc1 ZINC000028219003 182511966 /nfs/dbraw/zinc/51/19/66/182511966.db2.gz OBOQHJMCLARVMR-UHFFFAOYSA-N 0 0 322.206 2.938 10 0 DFAERN O=C1CO[C@H]([C@H](Oc2ccc(Cl)cc2)c2ccccc2)CN1 ZINC000098180894 193791050 /nfs/dbraw/zinc/79/10/50/193791050.db2.gz KERCMRPWXBSJCZ-DOTOQJQBSA-N 0 0 317.772 2.975 10 0 DFAERN COC(=O)C(C)(C)c1cc(OC)c(OC)cc1Br ZINC000098179962 193791063 /nfs/dbraw/zinc/79/10/63/193791063.db2.gz ZAUZPKPZTDDZKB-UHFFFAOYSA-N 0 0 317.179 2.917 10 0 DFAERN O=C1CO[C@@H]([C@@H](Oc2ccc(Cl)cc2)c2ccccc2)CN1 ZINC000098180895 193791415 /nfs/dbraw/zinc/79/14/15/193791415.db2.gz KERCMRPWXBSJCZ-WBVHZDCISA-N 0 0 317.772 2.975 10 0 DFAERN O=C(OCCC(F)(F)C(F)(F)Br)C(F)F ZINC000098210613 193791895 /nfs/dbraw/zinc/79/18/95/193791895.db2.gz PNESEFCBBFKNFJ-UHFFFAOYSA-N 0 0 302.996 2.808 10 0 DFAERN COCCc1nn(C)c(N)c1-c1cccc(Br)c1 ZINC000036765913 182842055 /nfs/dbraw/zinc/84/20/55/182842055.db2.gz BKBPFTSIMUDXFS-UHFFFAOYSA-N 0 0 310.195 2.621 10 0 DFAERN C[C@@H](Nc1cc(S(N)(=O)=O)ccc1Cl)c1ccco1 ZINC000037138249 182869416 /nfs/dbraw/zinc/86/94/16/182869416.db2.gz OUJQGBCDSIWKOI-MRVPVSSYSA-N 0 0 300.767 2.754 10 0 DFAERN C[C@H](Sc1ccc(Br)cc1N)C(=O)NC1CC1 ZINC000037205693 182872164 /nfs/dbraw/zinc/87/21/64/182872164.db2.gz RFFACJRDSAAFLQ-ZETCQYMHSA-N 0 0 315.236 2.791 10 0 DFAERN CC(C)c1ccc(OC[C@H]2CN(C(=O)C3CC3)CCO2)cc1 ZINC000037605946 182913447 /nfs/dbraw/zinc/91/34/47/182913447.db2.gz CWHNDGAGBKBQRS-QGZVFWFLSA-N 0 0 303.402 2.826 10 0 DFAERN CCOc1ccccc1[C@](C)(NCC(F)(F)F)C(=O)OC ZINC000037973375 182946188 /nfs/dbraw/zinc/94/61/88/182946188.db2.gz GENRFICCGGMBRY-ZDUSSCGKSA-N 0 0 305.296 2.625 10 0 DFAERN CNC(=O)Nc1ccc(NC(=O)c2ccnc(Cl)c2)cc1 ZINC000037980448 182950719 /nfs/dbraw/zinc/95/07/19/182950719.db2.gz XEZPFZHGYMJHFI-UHFFFAOYSA-N 0 0 304.737 2.739 10 0 DFAERN COC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1C(=O)OC(C)(C)C ZINC000039131141 183014440 /nfs/dbraw/zinc/01/44/40/183014440.db2.gz OTDKILWMUJUUSV-UONOGXRCSA-N 0 0 321.373 2.616 10 0 DFAERN CCCn1c(CCNC(=O)c2ccccn2)nc2ccccc21 ZINC000040184581 183044900 /nfs/dbraw/zinc/04/49/00/183044900.db2.gz QABWVQWJMQMPNV-UHFFFAOYSA-N 0 0 308.385 2.814 10 0 DFAERN COC(=O)c1nnc2c(-c3cccc(Cl)c3)c(C)nn2c1C ZINC000040374973 183057436 /nfs/dbraw/zinc/05/74/36/183057436.db2.gz PAOYLDCISOJSHG-UHFFFAOYSA-N 0 0 316.748 2.848 10 0 DFAERN CCNc1ncnc(Nc2nc3ccc(OC)cc3s2)c1N ZINC000040707423 183120757 /nfs/dbraw/zinc/12/07/57/183120757.db2.gz PHIUHJCQHUFKDS-UHFFFAOYSA-N 0 0 316.390 2.853 10 0 DFAERN CC[C@H](C)NC(=O)c1ccc(CNC(=O)CC(F)(F)F)cc1 ZINC000040541497 183098055 /nfs/dbraw/zinc/09/80/55/183098055.db2.gz WVRXKVMTWRPHEY-JTQLQIEISA-N 0 0 316.323 2.784 10 0 DFAERN Nc1c(NCc2ccc(F)cc2)ncnc1Nc1cccnc1 ZINC000040759834 183130608 /nfs/dbraw/zinc/13/06/08/183130608.db2.gz SUABUHJEMHWXBU-UHFFFAOYSA-N 0 0 310.336 2.949 10 0 DFAERN Nc1c(NCc2ccco2)ncnc1-n1cnc2ccccc21 ZINC000040761488 183130736 /nfs/dbraw/zinc/13/07/36/183130736.db2.gz BZBJECYTKLKADL-UHFFFAOYSA-N 0 0 306.329 2.603 10 0 DFAERN COc1ccc(Cl)cc1-n1nnnc1-c1cccc(N)c1 ZINC000042014048 183229558 /nfs/dbraw/zinc/22/95/58/183229558.db2.gz WCMAHRXTRDGQFM-UHFFFAOYSA-N 0 0 301.737 2.574 10 0 DFAERN CNC(=O)[C@@H](C)Nc1nc2cc(Br)ccc2s1 ZINC000042572432 183285331 /nfs/dbraw/zinc/28/53/31/183285331.db2.gz YPQNBDCFRQMNCI-ZCFIWIBFSA-N 0 0 314.208 2.605 10 0 DFAERN CC(C)N(CC1CC1)S(=O)(=O)c1ccc(Cl)c(N)c1 ZINC000042563322 183285459 /nfs/dbraw/zinc/28/54/59/183285459.db2.gz DYCABXHZVOPWPA-UHFFFAOYSA-N 0 0 302.827 2.731 10 0 DFAERN COCCN(CC(=O)c1ccc(Cl)s1)[C@@H](C)COC ZINC000042608853 183290369 /nfs/dbraw/zinc/29/03/69/183290369.db2.gz CYXGZZNPASMBTI-JTQLQIEISA-N 0 0 305.827 2.568 10 0 DFAERN O=C(Cc1cc(Br)cs1)NOCC(F)(F)F ZINC000042750503 183304466 /nfs/dbraw/zinc/30/44/66/183304466.db2.gz AGYWZFBFQSNDAU-UHFFFAOYSA-N 0 0 318.114 2.663 10 0 DFAERN CCN(CC(=O)c1cccc(Br)c1)[C@@H](C)COC ZINC000042774991 183307498 /nfs/dbraw/zinc/30/74/98/183307498.db2.gz GYQDAYCXZJEWPU-NSHDSACASA-N 0 0 314.223 2.989 10 0 DFAERN CCN(CC(=O)c1ccccc1Br)[C@H](C)COC ZINC000042774956 183307676 /nfs/dbraw/zinc/30/76/76/183307676.db2.gz XXQQUOLHSNMVQJ-LLVKDONJSA-N 0 0 314.223 2.989 10 0 DFAERN Fc1cc(I)cnc1-c1cccnc1 ZINC000047213261 183583867 /nfs/dbraw/zinc/58/38/67/183583867.db2.gz KCMNORYPVKPRSW-UHFFFAOYSA-N 0 0 300.074 2.887 10 0 DFAERN CCCCNC(=O)CNc1cc(Br)ccc1F ZINC000049280168 183723798 /nfs/dbraw/zinc/72/37/98/183723798.db2.gz SJUNEKSDZIIKLM-UHFFFAOYSA-N 0 0 303.175 2.916 10 0 DFAERN CCc1[nH]nc(C(=O)Nc2ccc(Br)cc2)c1N ZINC000050306797 183781797 /nfs/dbraw/zinc/78/17/97/183781797.db2.gz XNIUPRWJSVVJDS-UHFFFAOYSA-N 0 0 309.167 2.569 10 0 DFAERN OCCCCCOc1ccccc1I ZINC000051021285 183811532 /nfs/dbraw/zinc/81/15/32/183811532.db2.gz DUFOLAIFUHYVTG-UHFFFAOYSA-N 0 0 306.143 2.833 10 0 DFAERN CCc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)NC)cc1 ZINC000058217968 184089654 /nfs/dbraw/zinc/08/96/54/184089654.db2.gz ZPIZPTHLKKEHBW-GOSISDBHSA-N 0 0 322.408 2.562 10 0 DFAERN Cn1c(=O)oc2cc([C@H](c3ccccc3)n3ccnc3)ccc21 ZINC000059264945 184135934 /nfs/dbraw/zinc/13/59/34/184135934.db2.gz FDBXXAUNHZJNFS-KRWDZBQOSA-N 0 0 305.337 2.966 10 0 DFAERN C[C@@H](NC(=O)c1ccc(Br)cn1)c1ccccc1N ZINC000061860111 184190044 /nfs/dbraw/zinc/19/00/44/184190044.db2.gz QFDINQYEJUZENQ-SECBINFHSA-N 0 0 320.190 2.917 10 0 DFAERN O=C(c1ccc(Br)o1)N1CCNCc2ccccc21 ZINC000062818492 184254202 /nfs/dbraw/zinc/25/42/02/184254202.db2.gz JOALFNREGWQARB-UHFFFAOYSA-N 0 0 321.174 2.792 10 0 DFAERN O=C([O-])[C@@]1(Cc2ccc(F)c(Br)c2)CCC[NH2+]C1 ZINC000062851539 184256533 /nfs/dbraw/zinc/25/65/33/184256533.db2.gz ZFJIWBYOZDYKNR-CYBMUJFWSA-N 0 0 316.170 2.585 10 0 DFAERN Nc1csc(S(=O)(=O)N2CCC3(CCCC3)CC2)c1 ZINC000062952832 184261702 /nfs/dbraw/zinc/26/17/02/184261702.db2.gz AYQSFEGZTNBBJT-UHFFFAOYSA-N 0 0 300.449 2.675 10 0 DFAERN CN(C)C(=O)CCCOc1ccc(C=O)cc1Br ZINC000062702914 184248365 /nfs/dbraw/zinc/24/83/65/184248365.db2.gz NXJWVWYWBIPPGI-UHFFFAOYSA-N 0 0 314.179 2.509 10 0 DFAERN Fc1ccc(CN2CC[C@]23CCN(Cc2csnn2)C3)cc1 ZINC000063528415 184284807 /nfs/dbraw/zinc/28/48/07/184284807.db2.gz XWTOFXIWSZRPHR-INIZCTEOSA-N 0 0 318.421 2.528 10 0 DFAERN Cn1c(=O)cc(Cl)nc1COc1ccc(F)cc1Cl ZINC000063772368 184288811 /nfs/dbraw/zinc/28/88/11/184288811.db2.gz BQMASOUXPGCOTO-UHFFFAOYSA-N 0 0 303.120 2.805 10 0 DFAERN C[C@@H](Oc1cccc(-n2ccnc2-c2ccccc2)c1)C(N)=O ZINC000065388147 184333701 /nfs/dbraw/zinc/33/37/01/184333701.db2.gz NXPABHAMGAVJIK-CYBMUJFWSA-N 0 0 307.353 2.792 10 0 DFAERN O=C1C[C@H](c2noc(C3CCC3)n2)CN1c1ccc(F)cc1 ZINC000065259456 184319037 /nfs/dbraw/zinc/31/90/37/184319037.db2.gz OVZZFBOSEASNNY-NSHDSACASA-N 0 0 301.321 2.997 10 0 DFAERN Cc1ccn(C[C@@H](C)NC(=O)c2nc(C3CCC3)oc2C)n1 ZINC000065293599 184323725 /nfs/dbraw/zinc/32/37/25/184323725.db2.gz RJIXVGRGMSQPPF-LLVKDONJSA-N 0 0 302.378 2.574 10 0 DFAERN O=C(c1ccc([C@H]2CCCO2)s1)N1CCc2[nH]cnc2C1 ZINC000065373777 184330418 /nfs/dbraw/zinc/33/04/18/184330418.db2.gz GRMSEKVJWNYEHN-GFCCVEGCSA-N 0 0 303.387 2.521 10 0 DFAERN O=C1Nc2ncccc2[C@]12Cc1ccc(Br)cc1C2 ZINC000089221901 284943835 /nfs/dbraw/zinc/94/38/35/284943835.db2.gz XBFJVCVAXFLHTN-OAHLLOKOSA-N 0 0 315.170 2.833 10 0 DFAERN CO[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1 ZINC000616583915 399486927 /nfs/dbraw/zinc/48/69/27/399486927.db2.gz LRIFZZIINCWLBI-MRXNPFEDSA-N 0 0 303.383 2.579 10 0 DFAERN NC(=O)N1CCc2ccccc2[C@@H]1c1cccc2ccnnc21 ZINC000616585315 399487020 /nfs/dbraw/zinc/48/70/20/399487020.db2.gz OAMFDLBQGFGHAA-QGZVFWFLSA-N 0 0 304.353 2.656 10 0 DFAERN CS(=O)(=O)N1CCC[C@H](c2cccc3ccncc32)CC1 ZINC000616600128 399488590 /nfs/dbraw/zinc/48/85/90/399488590.db2.gz CRULZWIMKRGVJT-AWEZNQCLSA-N 0 0 304.415 2.764 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCC[C@H](OC(F)(F)F)C1 ZINC000616601481 399488938 /nfs/dbraw/zinc/48/89/38/399488938.db2.gz HSGAQTXUKHYFBS-NSHDSACASA-N 0 0 323.336 2.766 10 0 DFAERN CS(=O)(=O)N1CCC[C@H](c2ccc3ccncc3c2)CC1 ZINC000616630023 399491579 /nfs/dbraw/zinc/49/15/79/399491579.db2.gz KJAHTRMLEIFWDK-ZDUSSCGKSA-N 0 0 304.415 2.764 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@H]1c1ccncn1 ZINC000616629713 399491695 /nfs/dbraw/zinc/49/16/95/399491695.db2.gz LOSNIOMLCWYVBT-INIZCTEOSA-N 0 0 317.414 2.783 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCC[C@H]1c1ccncc1 ZINC000616616597 399489925 /nfs/dbraw/zinc/48/99/25/399489925.db2.gz ZXMAXDGHYOGVJQ-INIZCTEOSA-N 0 0 302.399 2.998 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCC[C@H](OC(F)(F)F)C1 ZINC000616620048 399489949 /nfs/dbraw/zinc/48/99/49/399489949.db2.gz FAVGQWGRAFRFDD-JTQLQIEISA-N 0 0 312.332 2.512 10 0 DFAERN CC(=O)Nc1ccc([C@H]2CCCCCN2S(C)(=O)=O)cc1 ZINC000616625556 399491014 /nfs/dbraw/zinc/49/10/14/399491014.db2.gz QPFJMQLZMZJDPT-OAHLLOKOSA-N 0 0 310.419 2.522 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@H](c2cccc3ccnnc32)C1 ZINC000616642895 399494352 /nfs/dbraw/zinc/49/43/52/399494352.db2.gz MVJDLENJVYHHML-AWEZNQCLSA-N 0 0 315.373 2.938 10 0 DFAERN CC(C)(C)OC(=O)N1CCCO[C@@H](c2cccc(CCO)c2)C1 ZINC000616652434 399494957 /nfs/dbraw/zinc/49/49/57/399494957.db2.gz YBWLNTYHLSBFAK-MRXNPFEDSA-N 0 0 321.417 2.920 10 0 DFAERN CCOC(=O)N1CCOC[C@H](c2ccc3ncccc3c2)C1 ZINC000616657246 399494972 /nfs/dbraw/zinc/49/49/72/399494972.db2.gz CTCNTRWFIVTSBS-OAHLLOKOSA-N 0 0 300.358 2.807 10 0 DFAERN CCOC(=O)N1CCCO[C@@H](c2ccccc2NC(C)=O)C1 ZINC000616653251 399495270 /nfs/dbraw/zinc/49/52/70/399495270.db2.gz WPHZRZHQGNIDNG-OAHLLOKOSA-N 0 0 306.362 2.565 10 0 DFAERN CCOC(=O)N1CCOC[C@@H](c2cncc3ccccc32)C1 ZINC000616661197 399495893 /nfs/dbraw/zinc/49/58/93/399495893.db2.gz LJWWMAWPPOLFDW-AWEZNQCLSA-N 0 0 300.358 2.807 10 0 DFAERN CCOC(=O)N1CCOCC[C@H]1c1cccc(NC(C)=O)c1 ZINC000616659469 399496014 /nfs/dbraw/zinc/49/60/14/399496014.db2.gz SOPRPLUMOWUMIN-HNNXBMFYSA-N 0 0 306.362 2.565 10 0 DFAERN CC(C)(C)OC(=O)N1CCOCC[C@H]1c1cccc(CCO)c1 ZINC000616658766 399496020 /nfs/dbraw/zinc/49/60/20/399496020.db2.gz LSJLFGALCQEGHD-INIZCTEOSA-N 0 0 321.417 2.920 10 0 DFAERN CC(=O)Nc1cccc([C@@H]2CCN(CCO)c3ccccc32)c1 ZINC000616672028 399497021 /nfs/dbraw/zinc/49/70/21/399497021.db2.gz JYDHFZDWPDIRLT-KRWDZBQOSA-N 0 0 310.397 2.979 10 0 DFAERN NC(=O)N1c2ccccc2NC[C@H]1c1cc2ccccc2nn1 ZINC000616682807 399498112 /nfs/dbraw/zinc/49/81/12/399498112.db2.gz CTAWUERMDVTEJZ-INIZCTEOSA-N 0 0 305.341 2.682 10 0 DFAERN NC(=O)N1c2ccccc2NC[C@H]1c1ccc2ccnnc2c1 ZINC000616683791 399498198 /nfs/dbraw/zinc/49/81/98/399498198.db2.gz JOUAAOBBFKOJTF-INIZCTEOSA-N 0 0 305.341 2.682 10 0 DFAERN CCOC(=O)N1CCCO[C@@H](c2ccc(NC(C)=O)cc2)C1 ZINC000616653269 399494870 /nfs/dbraw/zinc/49/48/70/399494870.db2.gz WXDXTDNFOSPTJL-OAHLLOKOSA-N 0 0 306.362 2.565 10 0 DFAERN COC(=O)N1c2ccccc2NC[C@@H]1c1ccccc1CCO ZINC000616690683 399499694 /nfs/dbraw/zinc/49/96/94/399499694.db2.gz CWTBVJDZVYLWCS-QGZVFWFLSA-N 0 0 312.369 2.961 10 0 DFAERN CNc1ccccc1[C@H]1c2ccccc2CCN1S(C)(=O)=O ZINC000616692442 399500202 /nfs/dbraw/zinc/50/02/02/399500202.db2.gz RWKSWPNZDQGWED-QGZVFWFLSA-N 0 0 316.426 2.635 10 0 DFAERN CC(=O)Nc1ccccc1[C@@H]1CNc2ccccc2N1C(N)=O ZINC000616686050 399498934 /nfs/dbraw/zinc/49/89/34/399498934.db2.gz HJWDEIKDYWIAFD-INIZCTEOSA-N 0 0 310.357 2.697 10 0 DFAERN COc1ccccc1[C@@H]1CNc2ccccc2N1S(C)(=O)=O ZINC000616685347 399498946 /nfs/dbraw/zinc/49/89/46/399498946.db2.gz UQMNQCGZDXRJBV-HNNXBMFYSA-N 0 0 318.398 2.628 10 0 DFAERN CNc1ccc([C@H]2Cc3ccccc3N(S(C)(=O)=O)C2)cc1 ZINC000616691316 399499390 /nfs/dbraw/zinc/49/93/90/399499390.db2.gz YLVAQUBWXFBXEB-HNNXBMFYSA-N 0 0 316.426 2.834 10 0 DFAERN CC(=O)[C@H]1Cc2ccccc2N(S(=O)(=O)c2ccccc2)C1 ZINC000616689217 399499549 /nfs/dbraw/zinc/49/95/49/399499549.db2.gz BAICUVRSEBGRIH-HNNXBMFYSA-N 0 0 315.394 2.643 10 0 DFAERN CCOC(=O)CNCc1c(N)cc(Cl)c(Cl)c1Cl ZINC000504009965 257151288 /nfs/dbraw/zinc/15/12/88/257151288.db2.gz ANHDWKJWDRHXPZ-UHFFFAOYSA-N 0 0 311.596 2.882 10 0 DFAERN Cc1noc([C@@H]2C[C@@H]3CCN(c4cccc(F)c4)C[C@@H]3O2)n1 ZINC000503718141 257208790 /nfs/dbraw/zinc/20/87/90/257208790.db2.gz XAOHYHCQIJFQST-CQDKDKBSSA-N 0 0 303.337 2.874 10 0 DFAERN O=C1CSc2ccccc2N1C(=S)N1CCCCCC1=O ZINC000334163409 257262825 /nfs/dbraw/zinc/26/28/25/257262825.db2.gz ZZQXEOCXKBUPAF-UHFFFAOYSA-N 0 0 320.439 2.813 10 0 DFAERN O=C(Nc1nncs1)N1CCC[C@H](OCc2ccccc2)C1 ZINC000023192265 257269034 /nfs/dbraw/zinc/26/90/34/257269034.db2.gz IWISBLIEZHWORM-ZDUSSCGKSA-N 0 0 318.402 2.751 10 0 DFAERN C[C@@H](CC(=O)N1CCC[C@@H]1c1cccnc1)N1CCCCC1=O ZINC000328742831 533414981 /nfs/dbraw/zinc/41/49/81/533414981.db2.gz NAYXZUNVSGBAQZ-GOEBONIOSA-N 0 0 315.417 2.536 10 0 DFAERN COCN1c2cc(-c3csc(C)n3)ccc2O[C@@H](C)C1=O ZINC000020163535 134643324 /nfs/dbraw/zinc/64/33/24/134643324.db2.gz AJGDUCCMDMTLHF-VIFPVBQESA-N 0 0 304.371 2.836 10 0 DFAERN C[C@H]1C(=O)N(c2ccc(F)cc2F)CCN1C(=O)CC(C)(C)C ZINC000037521518 134702359 /nfs/dbraw/zinc/70/23/59/134702359.db2.gz ALEGFUPFMVCNKO-NSHDSACASA-N 0 0 324.371 2.965 10 0 DFAERN C[C@H](NC(=O)CN1CCCc2c(N)cccc21)c1ccccc1 ZINC000261710853 146264267 /nfs/dbraw/zinc/26/42/67/146264267.db2.gz KZZHMAMIRALUIP-AWEZNQCLSA-N 0 0 309.413 2.899 10 0 DFAERN COc1ccccc1NC(=O)CN1CCCc2c(N)cccc21 ZINC000261728293 146266815 /nfs/dbraw/zinc/26/68/15/146266815.db2.gz MPYVSUIFYIONTI-UHFFFAOYSA-N 0 0 311.385 2.669 10 0 DFAERN C[C@H](C(=O)NCc1ccccc1)N1CCCc2c(N)cccc21 ZINC000261867910 146291990 /nfs/dbraw/zinc/29/19/90/146291990.db2.gz OERNQKMOXKWDRT-CQSZACIVSA-N 0 0 309.413 2.726 10 0 DFAERN CCC[NH+](CCC)CCCC(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C ZINC000263303241 146446606 /nfs/dbraw/zinc/44/66/06/146446606.db2.gz GWGOALMWJVIIKD-GJZGRUSLSA-N 0 0 312.454 2.600 10 0 DFAERN CCc1nn(C)cc1CNC(=O)N[C@H]1CCCc2sccc21 ZINC000130589620 196093625 /nfs/dbraw/zinc/09/36/25/196093625.db2.gz MXEZYXOBBBTEKB-AWEZNQCLSA-N 0 0 318.446 2.921 10 0 DFAERN CC(C)CC(=O)N1[C@H](C(=O)NC(C)C)CO[C@@]12CCC[C@@H](C)C2 ZINC000006776780 425629047 /nfs/dbraw/zinc/62/90/47/425629047.db2.gz CTFGFLNTAYZQOA-RVKKMQEKSA-N 0 0 324.465 2.691 10 0 DFAERN Nc1ccc2ncn(-c3ccc(Br)cc3)c(=O)c2c1 ZINC000011848663 425713657 /nfs/dbraw/zinc/71/36/57/425713657.db2.gz ATFXKOQKCDVAPZ-UHFFFAOYSA-N 0 0 316.158 2.730 10 0 DFAERN CC[C@@H](C)N(C(=O)Nc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000012175978 425720037 /nfs/dbraw/zinc/72/00/37/425720037.db2.gz RLPWUUYWXAZZQJ-OCCSQVGLSA-N 0 0 310.419 2.506 10 0 DFAERN CCc1[nH]c2c(cc(F)cc2CNC(=O)Cn2ccnc2)c1C ZINC000012445381 425727924 /nfs/dbraw/zinc/72/79/24/425727924.db2.gz IQHSLMUCDRFCGY-UHFFFAOYSA-N 0 0 314.364 2.691 10 0 DFAERN COc1ccc2c(c1)c(CC(N)=O)c(C)n2C(=O)c1ccccc1 ZINC000013446061 425755293 /nfs/dbraw/zinc/75/52/93/425755293.db2.gz FDXOLWVATQFZJC-UHFFFAOYSA-N 0 0 322.364 2.675 10 0 DFAERN CC(C)S(=O)(=O)N[C@H]1CCC[C@H]1c1cc(F)cc(F)c1 ZINC000013473539 425755612 /nfs/dbraw/zinc/75/56/12/425755612.db2.gz AFCVMGIKVHHDRF-KBPBESRZSA-N 0 0 303.374 2.929 10 0 DFAERN O=C(CN1CCOCC1)c1ccc(CCc2ccccc2)cc1 ZINC000031772658 425836277 /nfs/dbraw/zinc/83/62/77/425836277.db2.gz LCOIMAVMYUQTTM-UHFFFAOYSA-N 0 0 309.409 2.987 10 0 DFAERN CCn1nccc1CN(C)[C@@H](C)c1nnnn1C1CCCCC1 ZINC000329777837 268352077 /nfs/dbraw/zinc/35/20/77/268352077.db2.gz KTYMCXZGFCCHLQ-ZDUSSCGKSA-N 0 0 317.441 2.588 10 0 DFAERN C[C@@H]1C[C@H](NC(=O)N2CCc3c(F)cccc3C2)c2nccn21 ZINC000333154564 268378293 /nfs/dbraw/zinc/37/82/93/268378293.db2.gz GDGDNLBCQCVIHL-ABAIWWIYSA-N 0 0 314.364 2.796 10 0 DFAERN Cc1nc2c(nccc2C(=O)Nc2nnc(C(C)(C)C)s2)[nH]1 ZINC000333219525 268383944 /nfs/dbraw/zinc/38/39/44/268383944.db2.gz DGUDKYISUZPCRA-UHFFFAOYSA-N 0 0 316.390 2.668 10 0 DFAERN Cc1nc2c(nccc2C(=O)N2CC[C@@H](OCCC(C)C)C2)[nH]1 ZINC000333252065 268386034 /nfs/dbraw/zinc/38/60/34/268386034.db2.gz KMWCTZNJOSIFLP-CYBMUJFWSA-N 0 0 316.405 2.544 10 0 DFAERN CC(C)n1c([C@@H]2CCOC2)nnc1N1CC(C)(C)OC(C)(C)C1 ZINC000333253967 268386565 /nfs/dbraw/zinc/38/65/65/268386565.db2.gz SNIPAYIIFIXKBQ-CYBMUJFWSA-N 0 0 322.453 2.757 10 0 DFAERN C[C@H](c1nc(Cc2ccc(F)cc2)no1)N1CCCOCC1 ZINC000333265754 268387674 /nfs/dbraw/zinc/38/76/74/268387674.db2.gz MWDMDKVXPDELND-GFCCVEGCSA-N 0 0 305.353 2.583 10 0 DFAERN CN(Cc1cccnc1)C(=O)NC1CCC2(CCOCC2)CC1 ZINC000333336670 268392568 /nfs/dbraw/zinc/39/25/68/268392568.db2.gz SCARCWJKUCOPBG-UHFFFAOYSA-N 0 0 317.433 2.962 10 0 DFAERN NC(=O)[C@@H]1CN(c2cnc3c(n2)CCCC3)C[C@H]1C(F)(F)F ZINC000333475098 268399099 /nfs/dbraw/zinc/39/90/99/268399099.db2.gz BILRCXQOFVIEJF-RKDXNWHRSA-N 0 0 314.311 2.505 10 0 DFAERN CCc1cnc(CNC(=O)N2C[C@@]3(CCCO3)[C@@H]2C(C)C)s1 ZINC000333552254 268403562 /nfs/dbraw/zinc/40/35/62/268403562.db2.gz FTZUPNHOIPMQCH-HOCLYGCPSA-N 0 0 323.462 2.805 10 0 DFAERN O=C1CCCc2nc(N3C[C@H](O)C[C@H]3c3ccccc3)ccc21 ZINC000334117786 268429566 /nfs/dbraw/zinc/42/95/66/268429566.db2.gz IQNNQUYUEXOMDH-PBHICJAKSA-N 0 0 308.381 2.913 10 0 DFAERN C[C@H]1CC(=O)CC[C@H]1C(=O)Nc1ccc2nc(N(C)C)oc2c1 ZINC000153747552 426402937 /nfs/dbraw/zinc/40/29/37/426402937.db2.gz PEEUSVCBKULWRZ-GXFFZTMASA-N 0 0 315.373 2.838 10 0 DFAERN CN(CC(=O)c1ccc[nH]1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000095074775 426362275 /nfs/dbraw/zinc/36/22/75/426362275.db2.gz BFOJGFCPVDHRQM-ZDUSSCGKSA-N 0 0 321.421 2.529 10 0 DFAERN CN(CC(=O)c1ccco1)C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000095074782 426362861 /nfs/dbraw/zinc/36/28/61/426362861.db2.gz KLFMEFXJBZCPDY-UHFFFAOYSA-N 0 0 322.405 2.794 10 0 DFAERN CC(C)(C)OC(=O)N1CCC([S@](=O)Cc2ccccn2)CC1 ZINC000095083684 426362878 /nfs/dbraw/zinc/36/28/78/426362878.db2.gz KIJRTDJCVDTEQF-QFIPXVFZSA-N 0 0 324.446 2.730 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(CNc2ncccc2O)CC1 ZINC000095083879 426362995 /nfs/dbraw/zinc/36/29/95/426362995.db2.gz NOJGRNLVKDISFB-UHFFFAOYSA-N 0 0 307.394 2.846 10 0 DFAERN CC(C)(C)OC(=O)NC[C@@H]1CCCCN1CC(=O)c1ccco1 ZINC000095087408 426364236 /nfs/dbraw/zinc/36/42/36/426364236.db2.gz XUCUKMHGWUNKOE-ZDUSSCGKSA-N 0 0 322.405 2.842 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1CNc1nc2cccnc2[nH]1 ZINC000095085769 426364357 /nfs/dbraw/zinc/36/43/57/426364357.db2.gz CFTHOWRXVJDBBT-LLVKDONJSA-N 0 0 317.393 2.769 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1COCC(=O)c1ccc[nH]1 ZINC000095085927 426364589 /nfs/dbraw/zinc/36/45/89/426364589.db2.gz WGBOXEFPZBYNFE-GFCCVEGCSA-N 0 0 308.378 2.614 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1C[S@@](=O)Cc1ccncc1 ZINC000095086130 426364781 /nfs/dbraw/zinc/36/47/81/426364781.db2.gz NRMRQVREJJJRIQ-RCDICMHDSA-N 0 0 324.446 2.730 10 0 DFAERN Cc1ccnc([S@@](=O)C[C@@H]2CCCN2C(=O)OC(C)(C)C)c1 ZINC000095090357 426365648 /nfs/dbraw/zinc/36/56/48/426365648.db2.gz VRIXIHULEPRLQT-WHEQGISXSA-N 0 0 324.446 2.897 10 0 DFAERN CCOC(=O)c1cc2cc(O)cnc2n1C(=O)OC(C)(C)C ZINC000095937048 426374542 /nfs/dbraw/zinc/37/45/42/426374542.db2.gz CHTFLBYYKUOCRW-UHFFFAOYSA-N 0 0 306.318 2.702 10 0 DFAERN CCOC(=O)c1cc2c(cccc2I)[nH]1 ZINC000224005609 426590972 /nfs/dbraw/zinc/59/09/72/426590972.db2.gz IHQPCEDUMGJAJP-UHFFFAOYSA-N 0 0 315.110 2.949 10 0 DFAERN C[C@@H]1CCc2nc(NC(=O)N[C@@H]3C[C@@H]4OCCC[C@@H]34)sc2C1 ZINC000333436470 271373759 /nfs/dbraw/zinc/37/37/59/271373759.db2.gz KTSRPSOMYSGEPN-DNIRFERGSA-N 0 0 321.446 2.957 10 0 DFAERN COC(=O)C1=NC(=S)NC1c1ccccc1Br ZINC000258220395 427336103 /nfs/dbraw/zinc/33/61/03/427336103.db2.gz XKOGBNYXTRMFGM-UHFFFAOYSA-N 0 0 313.176 2.915 10 0 DFAERN C[C@@H](c1cnccn1)N(C)C[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000257352842 427336229 /nfs/dbraw/zinc/33/62/29/427336229.db2.gz NSNDRDHPXCECJS-UONOGXRCSA-N 0 0 320.437 2.869 10 0 DFAERN O=C([C@@H]1CC(F)(F)CN1)N1CCC[C@H](c2ccccc2)CC1 ZINC000263206496 427437588 /nfs/dbraw/zinc/43/75/88/427437588.db2.gz JTLQZCHJURODDG-GJZGRUSLSA-N 0 0 308.372 2.780 10 0 DFAERN O=C([C@H]1CC(F)(F)CN1)N1CCC[C@@H](c2ccccc2)CC1 ZINC000263206498 427438267 /nfs/dbraw/zinc/43/82/67/427438267.db2.gz JTLQZCHJURODDG-HUUCEWRRSA-N 0 0 308.372 2.780 10 0 DFAERN CN1CCN(C2=Nc3cc(O)ccc3Nc3ccccc32)CC1 ZINC000013775875 273896676 /nfs/dbraw/zinc/89/66/76/273896676.db2.gz JLYQCLIQUFEFFL-UHFFFAOYSA-N 0 0 308.385 2.775 10 0 DFAERN CC(C)(C)OC(=O)N1CCCC[C@@H]1CNc1ncccc1O ZINC000095086456 275518577 /nfs/dbraw/zinc/51/85/77/275518577.db2.gz DGGHHGJZHXPRFB-GFCCVEGCSA-N 0 0 307.394 2.989 10 0 DFAERN CCOC(=O)c1nn(-c2ccc(F)cc2)c2ccccc2c1=O ZINC000072332541 276304073 /nfs/dbraw/zinc/30/40/73/276304073.db2.gz JDRVMZGBDMMGMB-UHFFFAOYSA-N 0 0 312.300 2.702 10 0 DFAERN CCOc1cc(C#N)cc(I)c1C(C)=O ZINC000575643380 430087676 /nfs/dbraw/zinc/08/76/76/430087676.db2.gz ANMOLHDHDIYVJL-UHFFFAOYSA-N 0 0 315.110 2.764 10 0 DFAERN CCOc1cc(I)cc(OC)c1C#N ZINC000575647544 430087736 /nfs/dbraw/zinc/08/77/36/430087736.db2.gz RIKPDHBGVSYDJQ-UHFFFAOYSA-N 0 0 303.099 2.570 10 0 DFAERN Oc1cc(I)c(OC(F)F)cc1F ZINC000575660725 430088675 /nfs/dbraw/zinc/08/86/75/430088675.db2.gz ZMYIGXAMERZYTA-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN O=Cc1cc(OC(F)F)c(F)cc1I ZINC000575659338 430089244 /nfs/dbraw/zinc/08/92/44/430089244.db2.gz MXELKJOGPSDOPD-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN Cc1ccc(I)c(OC(F)F)c1CO ZINC000575663563 430089293 /nfs/dbraw/zinc/08/92/93/430089293.db2.gz AWGQCNKCYLXBHM-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN Cc1cc(CO)c(OC(F)F)cc1I ZINC000575663614 430089567 /nfs/dbraw/zinc/08/95/67/430089567.db2.gz DIODMOYLAYBFEH-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN Cc1c(CO)ccc(I)c1OC(F)F ZINC000575664258 430090289 /nfs/dbraw/zinc/09/02/89/430090289.db2.gz VSOUHHLEODCWCC-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN Cc1c(O)ccc(I)c1OC(F)F ZINC000575664284 430090422 /nfs/dbraw/zinc/09/04/22/430090422.db2.gz XAVORDUBMOKRNP-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN Cc1cc(OC(F)F)c(O)cc1I ZINC000575663739 430090441 /nfs/dbraw/zinc/09/04/41/430090441.db2.gz KLWZKPSYSWBADY-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN Cc1c(I)ccc(CO)c1OC(F)F ZINC000575664385 430090517 /nfs/dbraw/zinc/09/05/17/430090517.db2.gz YJGXLPQIIDBMOB-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN NS(=O)(=O)c1cc(C(F)F)cc(Cl)c1Br ZINC000575678006 430091034 /nfs/dbraw/zinc/09/10/34/430091034.db2.gz XKHMYNCIPZIEPA-UHFFFAOYSA-N 0 0 320.542 2.688 10 0 DFAERN NC(=O)c1ccc(Br)c(F)c1OC(F)(F)F ZINC000575688717 430092557 /nfs/dbraw/zinc/09/25/57/430092557.db2.gz ZKNWSDXTKYBRRI-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN NC(=O)c1c(Br)ccc(F)c1OC(F)(F)F ZINC000575689313 430092728 /nfs/dbraw/zinc/09/27/28/430092728.db2.gz BOIMLJDYUKGHOT-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN CCOC(=O)Cc1cc(OC)cc(OC)c1Br ZINC000575699424 430094140 /nfs/dbraw/zinc/09/41/40/430094140.db2.gz LZDBKWFQYVPZKL-UHFFFAOYSA-N 0 0 303.152 2.572 10 0 DFAERN CCOc1c(I)ccc(CC)c1CO ZINC000575696108 430094789 /nfs/dbraw/zinc/09/47/89/430094789.db2.gz LEIIAYJDOBOCBC-UHFFFAOYSA-N 0 0 306.143 2.745 10 0 DFAERN CCOC(=O)c1ccc(I)c(C)c1OC ZINC000575704864 430095329 /nfs/dbraw/zinc/09/53/29/430095329.db2.gz CIJFOTRXYGYHTH-UHFFFAOYSA-N 0 0 320.126 2.785 10 0 DFAERN CCOC(=O)c1cc(Br)cc(O)c1OC(F)F ZINC000575700949 430095604 /nfs/dbraw/zinc/09/56/04/430095604.db2.gz ZTWHXFHQYJMHHH-UHFFFAOYSA-N 0 0 311.078 2.933 10 0 DFAERN CCOC(=O)c1c(C)ccc(OC)c1I ZINC000575705694 430095971 /nfs/dbraw/zinc/09/59/71/430095971.db2.gz KFUCYQWPEVDELD-UHFFFAOYSA-N 0 0 320.126 2.785 10 0 DFAERN CCOC(=O)Cc1ccc(C(F)(F)F)c(N)c1OC(F)F ZINC000575724200 430096494 /nfs/dbraw/zinc/09/64/94/430096494.db2.gz ZDLYVROBGSAPPK-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN CCOC(=O)Cc1c(OC(F)F)cc(N)cc1C(F)(F)F ZINC000575724052 430096568 /nfs/dbraw/zinc/09/65/68/430096568.db2.gz QPUUZTFMWIUJDZ-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN CCOC(=O)Cc1cc(OC(F)F)cc(N)c1C(F)(F)F ZINC000575723923 430096818 /nfs/dbraw/zinc/09/68/18/430096818.db2.gz JKVYNIDNRHMDBC-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN COC(=O)Cc1cc(Br)c(C(F)(F)F)cc1O ZINC000575713391 430097478 /nfs/dbraw/zinc/09/74/78/430097478.db2.gz ZJSAFKYKELDHIJ-UHFFFAOYSA-N 0 0 313.069 2.889 10 0 DFAERN COC(=O)Cc1cc(Cl)cc(I)c1C ZINC000575713708 430097524 /nfs/dbraw/zinc/09/75/24/430097524.db2.gz ZVAGDSOTTRSWOH-UHFFFAOYSA-N 0 0 324.545 2.969 10 0 DFAERN COc1cc(C(F)(F)F)cc(N)c1I ZINC000575729087 430097966 /nfs/dbraw/zinc/09/79/66/430097966.db2.gz YTWDEZRFBUCIQR-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN COc1cc(N)c(C(F)(F)F)cc1I ZINC000575728020 430098301 /nfs/dbraw/zinc/09/83/01/430098301.db2.gz LEQYJSGICMZRCY-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN Nc1c(I)cc(O)cc1C(F)(F)F ZINC000575728390 430098364 /nfs/dbraw/zinc/09/83/64/430098364.db2.gz OCQMIFGVOFDWFN-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN COC(=O)Cc1cc(Br)c(Br)cc1N ZINC000575729709 430098700 /nfs/dbraw/zinc/09/87/00/430098700.db2.gz LOYFTCGSJUADLS-UHFFFAOYSA-N 0 0 322.984 2.509 10 0 DFAERN COC(=O)c1c(OC(F)F)cc(N)cc1OC(F)(F)F ZINC000575728166 430098857 /nfs/dbraw/zinc/09/88/57/430098857.db2.gz CQYUQRLQZHSYQO-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN O=C(C1CCC1)N1CCC(Cc2nncn2-c2ccccc2)CC1 ZINC000575201000 430056549 /nfs/dbraw/zinc/05/65/49/430056549.db2.gz XZHLMHHDDKFSSZ-UHFFFAOYSA-N 0 0 324.428 2.849 10 0 DFAERN CCOC(=O)c1nccc(OC(F)(F)F)c1Br ZINC000575373760 430079922 /nfs/dbraw/zinc/07/99/22/430079922.db2.gz VYOWCAYGVHVBML-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN CCOC(=O)c1cc(Br)cc(OC(F)(F)F)n1 ZINC000575373690 430080235 /nfs/dbraw/zinc/08/02/35/430080235.db2.gz BJNXSUOTALYLDG-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN COC(=O)Cc1ccc(C(F)(F)F)c(N)c1OC(F)(F)F ZINC000575638993 430086894 /nfs/dbraw/zinc/08/68/94/430086894.db2.gz YTPBDLRGLUCTKD-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN COC(=O)c1cc(C(F)(F)F)c(N)cc1OC(F)(F)F ZINC000575637619 430087012 /nfs/dbraw/zinc/08/70/12/430087012.db2.gz GFSXLYFTAJOMQO-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN CCOc1ccc(I)c(OCC)c1C#N ZINC000575647108 430087096 /nfs/dbraw/zinc/08/70/96/430087096.db2.gz CPSSLBPBUBVEBP-UHFFFAOYSA-N 0 0 317.126 2.960 10 0 DFAERN N#Cc1cc(C=O)c(I)cc1C(F)F ZINC000575643007 430087131 /nfs/dbraw/zinc/08/71/31/430087131.db2.gz LMLOYTSOPDHZAA-UHFFFAOYSA-N 0 0 307.037 2.913 10 0 DFAERN COC(=O)c1cc(F)c(I)c(C)c1F ZINC000096032598 277151729 /nfs/dbraw/zinc/15/17/29/277151729.db2.gz MMIBPPYLNMFCIY-UHFFFAOYSA-N 0 0 312.053 2.664 10 0 DFAERN Cc1nnc([C@@H]2CCCCN2C(=O)CO[C@@H]2CCCC[C@@H]2C)[nH]1 ZINC000328736468 293361315 /nfs/dbraw/zinc/36/13/15/293361315.db2.gz LECXLGDCEZCXDF-AEGPPILISA-N 0 0 320.437 2.762 10 0 DFAERN NC(=O)CN1c2ccccc2S[C@H](c2ccccc2)CC1=O ZINC000000253118 295047903 /nfs/dbraw/zinc/04/79/03/295047903.db2.gz BIDBOHKVBCSAHN-HNNXBMFYSA-N 0 0 312.394 2.742 10 0 DFAERN Nc1cccc2c1CCCN2C(=O)[C@@H]1CC(=O)Nc2ccccc21 ZINC000238049818 295363313 /nfs/dbraw/zinc/36/33/13/295363313.db2.gz ZZPICJNCRRRIHQ-CQSZACIVSA-N 0 0 321.380 2.674 10 0 DFAERN Cc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)c2c1NCCC2 ZINC000038005415 301667574 /nfs/dbraw/zinc/66/75/74/301667574.db2.gz SSWGPJULMQVDKO-GFCCVEGCSA-N 0 0 308.447 2.774 10 0 DFAERN Cc1cc(Br)c(N)cc1I ZINC000306859090 333010119 /nfs/dbraw/zinc/01/01/19/333010119.db2.gz CUHMGXFYAFDDBX-UHFFFAOYSA-N 0 0 311.948 2.944 10 0 DFAERN COC(=O)c1nc2cc(Cl)c(Cl)cc2nc1C(=O)OC ZINC000584602763 337371183 /nfs/dbraw/zinc/37/11/83/337371183.db2.gz VVRUSCMDKLCZII-UHFFFAOYSA-N 0 0 315.112 2.510 10 0 DFAERN CCOc1ccc(Br)c(C[C@H](CC)NC=O)c1 ZINC000584604222 337371244 /nfs/dbraw/zinc/37/12/44/337371244.db2.gz SSXSTMGFVBIXGJ-NSHDSACASA-N 0 0 300.196 2.915 10 0 DFAERN O=C(Cc1cccc2nccn21)Nc1ccc(C(F)(F)F)cn1 ZINC000584605603 337371545 /nfs/dbraw/zinc/37/15/45/337371545.db2.gz YCYNWLPWIGTUEW-UHFFFAOYSA-N 0 0 320.274 2.929 10 0 DFAERN O=C(NC1CC1)c1nc2cccnn2c1-c1cccc(Cl)c1 ZINC000584606125 337371652 /nfs/dbraw/zinc/37/16/52/337371652.db2.gz ZQTGMZNEQOGOQC-UHFFFAOYSA-N 0 0 312.760 2.942 10 0 DFAERN CC1(C)OC[C@@H](c2ccccc2CNC(=O)C(F)(F)F)O1 ZINC000584590955 337373459 /nfs/dbraw/zinc/37/34/59/337373459.db2.gz BGYYTWYPTMQFME-NSHDSACASA-N 0 0 303.280 2.689 10 0 DFAERN COC(=O)Cc1ccccc1NC(=O)c1cccc(Cl)n1 ZINC000584593985 337373741 /nfs/dbraw/zinc/37/37/41/337373741.db2.gz MKHJXHFAQKNCBJ-UHFFFAOYSA-N 0 0 304.733 2.703 10 0 DFAERN CCC[C@H]1OC(N2CCC3(CC2)OCc2ccccc23)=NC1=O ZINC000584634602 337374632 /nfs/dbraw/zinc/37/46/32/337374632.db2.gz PLGJHBMRRSMHQW-OAHLLOKOSA-N 0 0 314.385 2.589 10 0 DFAERN O=C(c1ccc(-c2cc(F)cc(F)c2)[nH]c1=O)N1CCCC1 ZINC000584622024 337374897 /nfs/dbraw/zinc/37/48/97/337374897.db2.gz LDKDTKFCIGZCMJ-UHFFFAOYSA-N 0 0 304.296 2.968 10 0 DFAERN CCCc1[nH]c(=O)c(C(=O)NC(C)C)cc1Br ZINC000584632689 337377186 /nfs/dbraw/zinc/37/71/86/337377186.db2.gz JGJLGMLJUHNRLP-UHFFFAOYSA-N 0 0 301.184 2.640 10 0 DFAERN CC(=O)NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)[nH]c1=O ZINC000584633752 337377576 /nfs/dbraw/zinc/37/75/76/337377576.db2.gz BBHVVQDGEQDCQJ-UHFFFAOYSA-N 0 0 324.258 2.749 10 0 DFAERN CC(C)(C)OC(=O)NCCCOc1ccc2[nH]c(=O)ccc2c1 ZINC000584654069 337377728 /nfs/dbraw/zinc/37/77/28/337377728.db2.gz OFUSZNJKKQTSFQ-UHFFFAOYSA-N 0 0 318.373 2.822 10 0 DFAERN CC(C)(C)OC(=O)C[C@@H](O)c1cccnc1NC(=O)C(C)(C)C ZINC000584662090 337378420 /nfs/dbraw/zinc/37/84/20/337378420.db2.gz UHECQKUJUMUNPH-GFCCVEGCSA-N 0 0 322.405 2.831 10 0 DFAERN OCc1ccc2nc(N3CC(OCc4ccccc4)C3)oc2c1 ZINC000584639416 337379822 /nfs/dbraw/zinc/37/98/22/337379822.db2.gz DRXHIHXIKIXULQ-UHFFFAOYSA-N 0 0 310.353 2.726 10 0 DFAERN Nc1c(CO)cccc1C(=O)c1ccc(Br)cc1 ZINC000504156897 340141969 /nfs/dbraw/zinc/14/19/69/340141969.db2.gz LUQCARXBVAZBIY-UHFFFAOYSA-N 0 0 306.159 2.755 10 0 DFAERN C[C@@H]1C[C@H](C(=O)N2CCC[C@H](c3nccs3)C2)CCC1=O ZINC000328940100 533764846 /nfs/dbraw/zinc/76/48/46/533764846.db2.gz HKALAXRLMPYYKM-UPJWGTAASA-N 0 0 306.431 2.854 10 0 DFAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CCO[C@@H](c2cccs2)C1 ZINC000328844802 534686407 /nfs/dbraw/zinc/68/64/07/534686407.db2.gz VFPQMXCFNOYSDK-QWHCGFSZSA-N 0 0 322.430 2.937 10 0 DFAERN O=S(=O)(c1cccc2ncccc21)N1C[C@@H]2CCC[C@H]2C1 ZINC000152543474 527286148 /nfs/dbraw/zinc/28/61/48/527286148.db2.gz JLCHIIGCHNEVPY-STQMWFEESA-N 0 0 302.399 2.655 10 0 DFAERN CC(C)c1nnc(C(=O)N2C[C@]3(CCCO3)[C@@H]2C(C)C)s1 ZINC000329337770 528411858 /nfs/dbraw/zinc/41/18/58/528411858.db2.gz QAUNVBWDGBDUNX-XHDPSFHLSA-N 0 0 309.435 2.691 10 0 DFAERN CC1(C)CN(C(=O)C[C@@H]2CCCCNC2=O)[C@H]1[C@H]1CCCO1 ZINC000329719520 529077416 /nfs/dbraw/zinc/07/74/16/529077416.db2.gz MNEDWQIMOJYYNC-GUTXKFCHSA-N 0 0 308.422 2.549 10 0 DFAERN CC(C)(C)c1ccc(C(=O)Nc2nnc3n2CCS3)cc1 ZINC000008600525 560209650 /nfs/dbraw/zinc/20/96/50/560209650.db2.gz VNFVQSRTHCEODA-UHFFFAOYSA-N 0 0 302.403 2.934 10 0 in-vitro DFAERN CCC[C@@](C)([NH2+]CC(=O)Nc1ccc(F)cc1Cl)C(=O)[O-] ZINC000036808473 600320918 /nfs/dbraw/zinc/32/09/18/600320918.db2.gz LOKYOGDQYIUMLN-CQSZACIVSA-N 0 0 316.760 2.651 10 0 DFAERN C[C@@H]1C[C@H]([NH2+]C2CCC(C(=O)[O-])CC2)CN1Cc1ccccc1 ZINC000381846728 605162913 /nfs/dbraw/zinc/16/29/13/605162913.db2.gz DMHUGKOYICNGFI-LTDKPHRXSA-N 0 0 316.445 2.882 10 0 DFAERN CN1CCN(C(=O)[C@H](Cc2ccccc2)c2ccccc2)CC1 ZINC000095553164 185379544 /nfs/dbraw/zinc/37/95/44/185379544.db2.gz AMEZAJPSLZEMQP-LJQANCHMSA-N 0 0 308.425 2.787 10 0 DFAERN CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(O)cc12 ZINC000095616867 185382672 /nfs/dbraw/zinc/38/26/72/185382672.db2.gz ODGCHOUNSJKEDQ-UHFFFAOYSA-N 0 0 318.373 2.613 10 0 DFAERN CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000095698684 185383226 /nfs/dbraw/zinc/38/32/26/185383226.db2.gz HGOBPXNSFFBBQZ-AWEZNQCLSA-N 0 0 304.390 2.702 10 0 DFAERN O=S(=O)(c1ccc2[nH]c(C(F)(F)F)nc2c1)C(F)F ZINC000001514569 398347061 /nfs/dbraw/zinc/34/70/61/398347061.db2.gz QWGRDDPRCJHHSI-UHFFFAOYSA-N 0 0 300.208 2.578 10 0 DFAERN CCC1=[N+]([O-])[C@@](C)(C(C)N=Nc2ccccc2)N(O)C1(C)C ZINC000225385791 398348403 /nfs/dbraw/zinc/34/84/03/398348403.db2.gz MALYTAZHTKHNMD-WISAJEAXSA-N 0 0 305.402 2.927 10 0 DFAERN O=C(C[C@H]1CCCCC(=O)N1)N1CCCC[C@H]1c1ncc[nH]1 ZINC000328666679 231296424 /nfs/dbraw/zinc/29/64/24/231296424.db2.gz KMNBWZUBWDPUPO-OLZOCXBDSA-N 0 0 304.394 2.753 10 0 DFAERN COC(=O)c1nc(N)sc1-c1cccc(Br)c1 ZINC000083239401 185221226 /nfs/dbraw/zinc/22/12/26/185221226.db2.gz ONCCAZDJPFKWFO-UHFFFAOYSA-N 0 0 313.176 2.941 10 0 DFAERN COC(=O)c1nc(N)sc1-c1ccc(Br)o1 ZINC000083239405 185221313 /nfs/dbraw/zinc/22/13/13/185221313.db2.gz HGZVLWGQLXJIQC-UHFFFAOYSA-N 0 0 303.137 2.534 10 0 DFAERN COCC(=O)Nc1c(Br)cccc1Br ZINC000230302785 398356407 /nfs/dbraw/zinc/35/64/07/398356407.db2.gz CJYKUFDYFFDQBM-UHFFFAOYSA-N 0 0 322.984 2.797 10 0 DFAERN C[C@H]1CC[C@@H](Cn2nc(Br)cc2Br)O1 ZINC000232024691 398357476 /nfs/dbraw/zinc/35/74/76/398357476.db2.gz QJNCNISJQDPPKA-BQBZGAKWSA-N 0 0 324.016 2.976 10 0 DFAERN O=C1OCCN1c1ccc(Cl)cc1I ZINC000232262760 398358272 /nfs/dbraw/zinc/35/82/72/398358272.db2.gz YUCZZMCTDLWBLC-UHFFFAOYSA-N 0 0 323.517 2.901 10 0 DFAERN Cc1ccc(NC(=O)CN2CCC[C@@H](n3cccn3)C2)cc1C ZINC000328710942 231317353 /nfs/dbraw/zinc/31/73/53/231317353.db2.gz REAWJQAHOXZYCH-QGZVFWFLSA-N 0 0 312.417 2.776 10 0 DFAERN C[C@](N)(C(=O)c1sccc1Br)C(F)(F)F ZINC000226699321 398352362 /nfs/dbraw/zinc/35/23/62/398352362.db2.gz NKAUQDYNZORZPW-ZETCQYMHSA-N 0 0 302.115 2.973 10 0 DFAERN O[C@H](c1ccoc1)c1cccc(I)c1 ZINC000229490319 398355009 /nfs/dbraw/zinc/35/50/09/398355009.db2.gz BFGDSWQYGCEUSL-NSHDSACASA-N 0 0 300.095 2.966 10 0 DFAERN CCC(C)(C)CNc1ncncc1I ZINC000233047228 398359234 /nfs/dbraw/zinc/35/92/34/398359234.db2.gz GIUPBLAECUIBEG-UHFFFAOYSA-N 0 0 305.163 2.929 10 0 DFAERN C[C@H](O)C1(Cc2ccc(I)cc2)CC1 ZINC000235529917 398361389 /nfs/dbraw/zinc/36/13/89/398361389.db2.gz DJJGFVFQEYRYJR-VIFPVBQESA-N 0 0 302.155 2.995 10 0 DFAERN O=C(C[C@H]1CCCCC(=O)N1)N1CCC([C@@H]2CCCO2)CC1 ZINC000328850033 231366497 /nfs/dbraw/zinc/36/64/97/231366497.db2.gz WIOSMCSNKHEQRA-CABCVRRESA-N 0 0 308.422 2.693 10 0 DFAERN O=C1CN(Cc2nc3cccnc3s2)[C@@H]2CCCC[C@@H]2N1 ZINC000328848593 231366580 /nfs/dbraw/zinc/36/65/80/231366580.db2.gz AZXIZVCYGSLEFP-CMPLNLGQSA-N 0 0 302.403 2.775 10 0 DFAERN C[C@@H]1C[C@@H](C(=O)N2CCC[C@H](c3nccs3)C2)CCC1=O ZINC000328940096 231393387 /nfs/dbraw/zinc/39/33/87/231393387.db2.gz HKALAXRLMPYYKM-AGIUHOORSA-N 0 0 306.431 2.854 10 0 DFAERN O=C(c1cnn2ccncc12)N1CCCC[C@H]1Cc1ccccc1 ZINC000329271458 231486088 /nfs/dbraw/zinc/48/60/88/231486088.db2.gz IBTXRTGVVSDBJN-INIZCTEOSA-N 0 0 320.396 2.967 10 0 DFAERN COC(=O)Cc1c(Cl)cccc1I ZINC000238381846 398377442 /nfs/dbraw/zinc/37/74/42/398377442.db2.gz GPYXUKOWOLVFTN-UHFFFAOYSA-N 0 0 310.518 2.660 10 0 DFAERN CCOC(=O)Cc1c(C)cccc1I ZINC000238256731 398377529 /nfs/dbraw/zinc/37/75/29/398377529.db2.gz DEEJWIWQLXILIB-UHFFFAOYSA-N 0 0 304.127 2.705 10 0 DFAERN CCOC(=O)c1cc(Br)c(Br)n1C ZINC000238303625 398377797 /nfs/dbraw/zinc/37/77/97/398377797.db2.gz DJLUSPYAIWJBPL-UHFFFAOYSA-N 0 0 310.973 2.727 10 0 DFAERN Cc1c(I)cncc1OC(F)(F)F ZINC000238507316 398378275 /nfs/dbraw/zinc/37/82/75/398378275.db2.gz QNOGMDOSHWGETB-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN Cc1cnc(I)cc1OC(F)(F)F ZINC000238528460 398378363 /nfs/dbraw/zinc/37/83/63/398378363.db2.gz IZONRWRRSAIQLK-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN Cc1ccnc(OC(F)(F)F)c1I ZINC000238472633 398378492 /nfs/dbraw/zinc/37/84/92/398378492.db2.gz YTYUCNMBCHZJQF-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN Cc1cc(OCC(F)(F)F)c(N)c(OCC(F)(F)F)n1 ZINC000090376892 185293376 /nfs/dbraw/zinc/29/33/76/185293376.db2.gz UAHLAAUQRDAUNG-UHFFFAOYSA-N 0 0 304.190 2.854 10 0 DFAERN Cc1ccc(C=CC(=O)NC(=S)NCc2ccco2)cc1 ZINC000013984142 190639219 /nfs/dbraw/zinc/63/92/19/190639219.db2.gz USKREHCSIBSPHE-CMDGGOBGSA-N 0 0 300.383 2.792 10 0 DFAERN O=C(Cc1c(Cl)cccc1Cl)N1CCCC[C@H]1CO ZINC000035215468 190661980 /nfs/dbraw/zinc/66/19/80/190661980.db2.gz XKTUSWKYDKBWTE-JTQLQIEISA-N 0 0 302.201 2.909 10 0 DFAERN CN(Cc1cc2ccccc2o1)S(=O)(=O)NC1CCCC1 ZINC000329676011 529981053 /nfs/dbraw/zinc/98/10/53/529981053.db2.gz PIOOILDJRPNCJR-UHFFFAOYSA-N 0 0 308.403 2.642 10 0 DFAERN COc1cc(-c2nn3c(nnc3C(F)(F)F)s2)ccc1O ZINC000226298121 201773149 /nfs/dbraw/zinc/77/31/49/201773149.db2.gz WKLMABIEVYWSEJ-UHFFFAOYSA-N 0 0 316.264 2.586 10 0 DFAERN Cc1ccc(N[C@@H](C)[C@H](C)O)cc1I ZINC000300976804 398493597 /nfs/dbraw/zinc/49/35/97/398493597.db2.gz QYXZJVUAHGGAHD-IUCAKERBSA-N 0 0 305.159 2.781 10 0 DFAERN FC1(F)CCC[C@@H](c2nc(I)no2)C1 ZINC000301035651 398493714 /nfs/dbraw/zinc/49/37/14/398493714.db2.gz WXYVNTWGKUIKSD-RXMQYKEDSA-N 0 0 314.073 2.967 10 0 DFAERN CC[C@@H](O)CNc1cccc(I)c1C ZINC000300983442 398493786 /nfs/dbraw/zinc/49/37/86/398493786.db2.gz SNCIEVGZZKQESO-SECBINFHSA-N 0 0 305.159 2.782 10 0 DFAERN Cc1c(N)onc1-c1sccc1I ZINC000306291941 398507915 /nfs/dbraw/zinc/50/79/15/398507915.db2.gz RPUKVCYSAYBDFL-UHFFFAOYSA-N 0 0 306.128 2.898 10 0 DFAERN Clc1nc(Cn2ccnc2)nc(Cl)c1Br ZINC000306627805 398508810 /nfs/dbraw/zinc/50/88/10/398508810.db2.gz JCDIPSXAKRICFA-UHFFFAOYSA-N 0 0 307.966 2.791 10 0 DFAERN C[C@@H]1CCCN1C(=O)c1sccc1I ZINC000307247866 398510747 /nfs/dbraw/zinc/51/07/47/398510747.db2.gz HCHATOXRCQGJIS-SSDOTTSWSA-N 0 0 321.183 2.977 10 0 DFAERN C[C@H]1CC[C@H]1NS(=O)(=O)c1cc(Br)cs1 ZINC000307255232 398510830 /nfs/dbraw/zinc/51/08/30/398510830.db2.gz ZEYVJAQJYJVHJI-POYBYMJQSA-N 0 0 310.238 2.587 10 0 DFAERN C[C@@H]1CC[C@@H]1NS(=O)(=O)c1cc(Br)cs1 ZINC000307255233 398510981 /nfs/dbraw/zinc/51/09/81/398510981.db2.gz ZEYVJAQJYJVHJI-SVRRBLITSA-N 0 0 310.238 2.587 10 0 DFAERN FC1(F)CCC[C@@H]1c1nc(I)no1 ZINC000307577035 398511991 /nfs/dbraw/zinc/51/19/91/398511991.db2.gz LGYMWDBSCCMFFB-SCSAIBSYSA-N 0 0 300.046 2.577 10 0 DFAERN COC(=O)c1nccc(OC(F)(F)F)c1Br ZINC000309361194 398513514 /nfs/dbraw/zinc/51/35/14/398513514.db2.gz LDXXFAGMKQAUSC-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN COC(=O)c1c(Br)nccc1OC(F)(F)F ZINC000309376856 398513610 /nfs/dbraw/zinc/51/36/10/398513610.db2.gz VSVNBTJXFKIZBY-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN CN(C)C(=O)C[S@@](=O)Cc1ccc(Oc2ccccc2)cc1 ZINC000034640078 398548122 /nfs/dbraw/zinc/54/81/22/398548122.db2.gz BBZAHSXUOHTYND-JOCHJYFZSA-N 0 0 317.410 2.816 10 0 DFAERN Nc1cccc(S(=O)(=O)Nc2ccc(F)cc2Cl)c1 ZINC000034973234 398549392 /nfs/dbraw/zinc/54/93/92/398549392.db2.gz ANQIPFZQIKXABW-UHFFFAOYSA-N 0 0 300.742 2.862 10 0 DFAERN Ic1ccccc1NC[C@H]1CCOC1 ZINC000034957782 398550149 /nfs/dbraw/zinc/55/01/49/398550149.db2.gz YCFVEWWLJHWNDL-SECBINFHSA-N 0 0 303.143 2.740 10 0 DFAERN CCOC(=O)C(CCCCCc1cccnc1)C(=O)OCC ZINC000038781471 398556556 /nfs/dbraw/zinc/55/65/56/398556556.db2.gz JDXVBBIIJQPBJR-UHFFFAOYSA-N 0 0 307.390 2.927 10 0 DFAERN CCOC(=O)c1cnc2cc(F)c(Br)cc2c1O ZINC000038882386 398558128 /nfs/dbraw/zinc/55/81/28/398558128.db2.gz LMQDIXWMOUCVKZ-UHFFFAOYSA-N 0 0 314.110 2.606 10 0 DFAERN Cn1ccc2c1cc(N)cc2S(=O)(=O)Cc1ccccc1 ZINC000070453793 398595083 /nfs/dbraw/zinc/59/50/83/398595083.db2.gz RBUVPPRDZCEPBV-UHFFFAOYSA-N 0 0 300.383 2.734 10 0 DFAERN Cc1nn([C@@H]2CC[C@H](C)C2)c(N)c1I ZINC000070763209 398597683 /nfs/dbraw/zinc/59/76/83/398597683.db2.gz QVPAFWVZWPKRON-POYBYMJQSA-N 0 0 305.163 2.739 10 0 DFAERN Cc1cccc(-c2nnc(I)s2)n1 ZINC000071052059 398610241 /nfs/dbraw/zinc/61/02/41/398610241.db2.gz OYBVKNMEUPSARO-UHFFFAOYSA-N 0 0 303.128 2.513 10 0 DFAERN Oc1ccccc1-c1nnc(I)s1 ZINC000071052021 398610261 /nfs/dbraw/zinc/61/02/61/398610261.db2.gz DZDFCTIJVHAJQQ-UHFFFAOYSA-N 0 0 304.112 2.515 10 0 DFAERN CCOC(=O)C=C(Nc1ccc(OC)cc1N)c1cccnc1 ZINC000072236454 191080742 /nfs/dbraw/zinc/08/07/42/191080742.db2.gz ULZKDHRACOKMPQ-MHWRWJLKSA-N 0 0 313.357 2.689 10 0 DFAERN O=C(NCC1CCN(c2ccccn2)CC1)c1ccccc1F ZINC000043975409 398634225 /nfs/dbraw/zinc/63/42/25/398634225.db2.gz IEAIQPYGZDDPJX-UHFFFAOYSA-N 0 0 313.376 2.867 10 0 DFAERN O=C(NC[C@H]1CCCO1)c1ccc2c(c1)ncn2-c1ccccc1 ZINC000044121122 398637004 /nfs/dbraw/zinc/63/70/04/398637004.db2.gz FQDZRYHBXVYJRO-MRXNPFEDSA-N 0 0 321.380 2.934 10 0 DFAERN O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)ncn2-c1ccccc1 ZINC000044121118 398637031 /nfs/dbraw/zinc/63/70/31/398637031.db2.gz FQDZRYHBXVYJRO-INIZCTEOSA-N 0 0 321.380 2.934 10 0 DFAERN Cc1ccc(-c2ccc(=O)n([C@H](C)C(=O)NCC(C)C)n2)cc1 ZINC000044390977 398642596 /nfs/dbraw/zinc/64/25/96/398642596.db2.gz XYYXUMZZWUCFNL-CQSZACIVSA-N 0 0 313.401 2.552 10 0 DFAERN CC[C@H](C)NC(=O)[C@@H](C)n1nc(-c2ccc(F)cc2)ccc1=O ZINC000044392054 398642672 /nfs/dbraw/zinc/64/26/72/398642672.db2.gz IPAYPNFVMBGOOL-NWDGAFQWSA-N 0 0 317.364 2.525 10 0 DFAERN O=C(NCCC1=CCCCC1)C1CCN(C(=O)NC2CC2)CC1 ZINC000044457898 398644141 /nfs/dbraw/zinc/64/41/41/398644141.db2.gz JRXHWQVHHNYOPM-UHFFFAOYSA-N 0 0 319.449 2.577 10 0 DFAERN CCc1ccccc1NC(=O)C1CCN(C(=O)NC2CC2)CC1 ZINC000044457943 398644323 /nfs/dbraw/zinc/64/43/23/398644323.db2.gz UJHQKEBYNGSLBN-UHFFFAOYSA-N 0 0 315.417 2.772 10 0 DFAERN C[C@]12CC[C@@H]3[C@H]([C@H]1CCC2=O)[C@@H](O)C=C1C[C@@H](O)CC[C@@]13C ZINC000097743733 398668948 /nfs/dbraw/zinc/66/89/48/398668948.db2.gz OLPSAOWBSPXZEA-RSBKEUSASA-N 0 0 304.430 2.850 10 0 DFAERN O=c1[nH]c(NC2CCCC2)nc2nccc(-c3cccnc3)c21 ZINC000072440998 191167679 /nfs/dbraw/zinc/16/76/79/191167679.db2.gz ASPWBNPVWFOWJZ-UHFFFAOYSA-N 0 0 307.357 2.735 10 0 DFAERN Cc1ccc(-c2ccc(C(=O)NCc3ccccn3)c(=O)[nH]2)cc1 ZINC000072451108 191169637 /nfs/dbraw/zinc/16/96/37/191169637.db2.gz WKSRJLCFACLPOI-UHFFFAOYSA-N 0 0 319.364 2.675 10 0 DFAERN Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)c(=O)[nH]2)cc1 ZINC000072451109 191170214 /nfs/dbraw/zinc/17/02/14/191170214.db2.gz VURAQOFIMCIHBV-UHFFFAOYSA-N 0 0 319.364 2.675 10 0 DFAERN Cc1ccc(NC(=O)C2=C(C)Nc3ncnn3C2)cc1Cl ZINC000072466231 191173908 /nfs/dbraw/zinc/17/39/08/191173908.db2.gz CLSLFOWQYUYNEM-UHFFFAOYSA-N 0 0 303.753 2.578 10 0 DFAERN Cc1ccc(NC(=O)c2cn3ncnc3nc2C)cc1Cl ZINC000072466325 191174416 /nfs/dbraw/zinc/17/44/16/191174416.db2.gz LZRBWEIDZPDZBU-UHFFFAOYSA-N 0 0 301.737 2.647 10 0 DFAERN Cc1nc2n(n1)CC(C(=O)Nc1cc(Cl)ccc1C)=C(C)N2 ZINC000072466241 191174710 /nfs/dbraw/zinc/17/47/10/191174710.db2.gz HPTVKFLVHVQPEF-UHFFFAOYSA-N 0 0 317.780 2.887 10 0 DFAERN CCOc1cc(I)c(OC)cc1OC ZINC000396118802 398679399 /nfs/dbraw/zinc/67/93/99/398679399.db2.gz ISKBTFQGFZEZNT-UHFFFAOYSA-N 0 0 308.115 2.707 10 0 DFAERN CCOc1c(I)cc(OC)cc1OC ZINC000396123388 398679427 /nfs/dbraw/zinc/67/94/27/398679427.db2.gz WBJHENWWRDGEAU-UHFFFAOYSA-N 0 0 308.115 2.707 10 0 DFAERN CCOC(=O)c1c(C)ccc(C#N)c1I ZINC000396164043 398680049 /nfs/dbraw/zinc/68/00/49/398680049.db2.gz QQENHLMYRXQFGF-UHFFFAOYSA-N 0 0 315.110 2.648 10 0 DFAERN CCn1cnc2sc(C(=O)N3CCC(C)CC3)c(C)c2c1=O ZINC000002910888 180969877 /nfs/dbraw/zinc/96/98/77/180969877.db2.gz QKDXRHMXLDVIDK-UHFFFAOYSA-N 0 0 319.430 2.658 10 0 DFAERN O=C(COc1ccc(Cl)cc1Cl)N1CCCC[C@H]1CO ZINC000003100476 180981461 /nfs/dbraw/zinc/98/14/61/180981461.db2.gz NQCNEFHYGYZKSR-NSHDSACASA-N 0 0 318.200 2.746 10 0 DFAERN O[C@]1(c2ccc(C(F)(F)F)cc2)c2ccccc2C2=NCCN21 ZINC000003614431 181041244 /nfs/dbraw/zinc/04/12/44/181041244.db2.gz GOLJCLWIKGHNDS-MRXNPFEDSA-N 0 0 318.298 2.975 10 0 DFAERN COc1cc2cc(C3=NNC(=O)C[C@H]3C)sc2cc1OC ZINC000003802658 181045839 /nfs/dbraw/zinc/04/58/39/181045839.db2.gz KIYDKXDCNSPKQQ-MRVPVSSYSA-N 0 0 304.371 2.779 10 0 investigational DFAERN Cc1c(CNc2cccc(Cl)c2)cnc2nc(N)nc(N)c12 ZINC000003814972 181046803 /nfs/dbraw/zinc/04/68/03/181046803.db2.gz MOIOQFQHLYFHRU-UHFFFAOYSA-N 0 0 314.780 2.763 10 0 DFAERN CCC1(CC)C(=O)NC(=O)N([C@@H](C)Cc2ccccc2)C1=O ZINC000003608329 181039982 /nfs/dbraw/zinc/03/99/82/181039982.db2.gz KHUUSSKUJNDZMB-LBPRGKRZSA-N 0 0 302.374 2.502 10 0 DFAERN CCOC(=O)c1c2c(sc1NC(=O)C(C)C)CN(C)CC2 ZINC000004223424 181086414 /nfs/dbraw/zinc/08/64/14/181086414.db2.gz ZKJNUESGMJOYCX-UHFFFAOYSA-N 0 0 310.419 2.507 10 0 DFAERN CCOc1ccc(OCC)c(Nc2cc(C)nc3ncnn32)c1 ZINC000004822540 181157333 /nfs/dbraw/zinc/15/73/33/181157333.db2.gz KBGQEPGZDLMWAD-UHFFFAOYSA-N 0 0 313.361 2.974 10 0 DFAERN COc1ccc(-c2cnc(I)cn2)cc1 ZINC000113235252 398739414 /nfs/dbraw/zinc/73/94/14/398739414.db2.gz KETFZIOGFUDDFQ-UHFFFAOYSA-N 0 0 312.110 2.757 10 0 DFAERN COC(=O)c1cc(C(=O)c2c(C)cc3ccccn32)ccc1N ZINC000113566170 398739854 /nfs/dbraw/zinc/73/98/54/398739854.db2.gz YTNWEMCHMMSKLN-UHFFFAOYSA-N 0 0 308.337 2.848 10 0 DFAERN CCC[C@H](C)Oc1nc2c(ncn2[C@@H]2CCCCO2)c(N)n1 ZINC000114102886 398743737 /nfs/dbraw/zinc/74/37/37/398743737.db2.gz RFUJPKXEDLGQAK-QWRGUYRKSA-N 0 0 305.382 2.675 10 0 DFAERN O=S(=O)(C[C@H]1CCCO1)c1ccc2nccc(Cl)c2c1 ZINC000114188347 398744020 /nfs/dbraw/zinc/74/40/20/398744020.db2.gz QBKCFCZJXRTQSD-SNVBAGLBSA-N 0 0 311.790 2.841 10 0 DFAERN Cc1nc(S(=O)(=O)c2ccc(F)cc2)c(N2CCCCC2)o1 ZINC000005017023 181190903 /nfs/dbraw/zinc/19/09/03/181190903.db2.gz RNNOHTAJHORFJL-UHFFFAOYSA-N 0 0 324.377 2.945 10 0 DFAERN CC(C)[C@H](CO)Nc1ccc2ncc(-c3ccc(O)cc3)n2n1 ZINC000115130828 398749661 /nfs/dbraw/zinc/74/96/61/398749661.db2.gz NUMHLGGSJONXOR-AWEZNQCLSA-N 0 0 312.373 2.531 10 0 DFAERN CC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(C=O)cc3)n2n1 ZINC000115124901 398749990 /nfs/dbraw/zinc/74/99/90/398749990.db2.gz QMIBWGSSHDKJAL-OAHLLOKOSA-N 0 0 324.384 2.638 10 0 DFAERN CC(=O)c1ccc(NC(=O)Cn2cc3c(n2)CCCCC3)cc1 ZINC000005148636 181209605 /nfs/dbraw/zinc/20/96/05/181209605.db2.gz RJLYWVSOYXMPAC-UHFFFAOYSA-N 0 0 311.385 2.993 10 0 DFAERN CCNC(=O)c1c[nH]c2ncc(Oc3cccc(OC)c3)nc12 ZINC000115987936 398756628 /nfs/dbraw/zinc/75/66/28/398756628.db2.gz WSYRSNSQFSXXMM-UHFFFAOYSA-N 0 0 312.329 2.509 10 0 DFAERN Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cl)cc2C)n1 ZINC000005237521 181219754 /nfs/dbraw/zinc/21/97/54/181219754.db2.gz SJNCWACCFZEVTG-UHFFFAOYSA-N 0 0 323.805 2.771 10 0 DFAERN Cc1ccc(NC(=O)[C@H](C)Sc2nc(C)cc(=O)[nH]2)c(C)c1 ZINC000005237925 181219776 /nfs/dbraw/zinc/21/97/76/181219776.db2.gz DUCJUCYQVZMIOA-LBPRGKRZSA-N 0 0 317.414 2.814 10 0 DFAERN Cc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)c(C)c1 ZINC000005268009 181224549 /nfs/dbraw/zinc/22/45/49/181224549.db2.gz YAHPTXLBBPJDSR-UHFFFAOYSA-N 0 0 322.364 2.710 10 0 DFAERN CCC(=O)NC(=S)Nc1ccc(C)cc1Br ZINC000005261124 181223495 /nfs/dbraw/zinc/22/34/95/181223495.db2.gz WZFBHUXDCYZTSW-UHFFFAOYSA-N 0 0 301.209 2.981 10 0 DFAERN COc1c(Cl)ccc(Cl)c1C(=O)NC[C@@H]1CCCO1 ZINC000005511929 181251877 /nfs/dbraw/zinc/25/18/77/181251877.db2.gz JTHXAQUEYHONSE-QMMMGPOBSA-N 0 0 304.173 2.911 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](CSc2ncc(F)cn2)C1 ZINC000085333978 192492966 /nfs/dbraw/zinc/49/29/66/192492966.db2.gz HNFPDSOQFVNJFG-SNVBAGLBSA-N 0 0 313.398 2.965 10 0 DFAERN Cc1cc(C)nc(Nc2nc(=O)cc(C)n2-c2ccccc2)n1 ZINC000005613453 181264194 /nfs/dbraw/zinc/26/41/94/181264194.db2.gz WLKGYHIZWFOBEP-UHFFFAOYSA-N 0 0 307.357 2.691 10 0 DFAERN Nc1ccc(Oc2ncnc3c2cnn3[C@@H]2CCCCO2)cc1 ZINC000118282490 398769492 /nfs/dbraw/zinc/76/94/92/398769492.db2.gz PZYVZLVSUWOROY-AWEZNQCLSA-N 0 0 311.345 2.900 10 0 DFAERN CCC[C@@H]([NH3+])C(=O)Nc1cc(Cl)cc(Br)c1[O-] ZINC000237007872 202120950 /nfs/dbraw/zinc/12/09/50/202120950.db2.gz UCLSUUHSIKPWNP-MRVPVSSYSA-N 0 0 321.602 2.874 10 0 DFAERN COc1ccccc1OCC(=O)N1CCCc2c(N)cccc21 ZINC000237135592 202163264 /nfs/dbraw/zinc/16/32/64/202163264.db2.gz XTFCMEFVJLVSCN-UHFFFAOYSA-N 0 0 312.369 2.636 10 0 DFAERN CN1c2ccc(Cl)cc2C(c2ccccc2F)=N[C@H](O)C1=O ZINC000002005018 283264034 /nfs/dbraw/zinc/26/40/34/283264034.db2.gz RMFYWNFETXNTIQ-OAHLLOKOSA-N 0 0 318.735 2.611 10 0 in-man DFAERN C[C@@H](c1ccsc1)n1ncc(I)c1N ZINC000050345104 398807860 /nfs/dbraw/zinc/80/78/60/398807860.db2.gz AMHMNHFJTBUMNR-LURJTMIESA-N 0 0 319.171 2.741 10 0 DFAERN Cn1ccnc1Oc1ccc(I)cc1 ZINC000050605506 398811040 /nfs/dbraw/zinc/81/10/40/398811040.db2.gz HVRSEVHWKYDMFL-UHFFFAOYSA-N 0 0 300.099 2.817 10 0 DFAERN CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](SC(=O)c2ccccc2)C1 ZINC000135877635 398872692 /nfs/dbraw/zinc/87/26/92/398872692.db2.gz BLWQJJKHZUCKQC-CHWSQXEVSA-N 0 0 323.414 2.540 10 0 DFAERN COc1ccc(-c2cccc(C=O)c2)c(OC)c(OC)c1=O ZINC000137707269 398876171 /nfs/dbraw/zinc/87/61/71/398876171.db2.gz UVYFLLJWKYPXQC-UHFFFAOYSA-N 0 0 300.310 2.552 10 0 DFAERN Cn1ccc2c1ccc1c2nc(Cl)nc1N1CCOCC1 ZINC000142786176 398900120 /nfs/dbraw/zinc/90/01/20/398900120.db2.gz PECRRVUEBITILU-UHFFFAOYSA-N 0 0 302.765 2.612 10 0 DFAERN CN(C)S(=O)(=O)c1ccc2c(c1)[C@@H](O)c1ccccc1C=C2 ZINC000142621679 398899352 /nfs/dbraw/zinc/89/93/52/398899352.db2.gz MPRGNTGIUDDLEC-KRWDZBQOSA-N 0 0 315.394 2.502 10 0 DFAERN OC[C@H](O)Cc1c(OCc2ccccc2)ccc2ncccc21 ZINC000144048234 398904524 /nfs/dbraw/zinc/90/45/24/398904524.db2.gz IFZVQEACOSZRGX-OAHLLOKOSA-N 0 0 309.365 2.710 10 0 DFAERN Cc1nc(Cl)cc(N2CCC(O[C@H]3CCCCO3)CC2)n1 ZINC000145235866 398907854 /nfs/dbraw/zinc/90/78/54/398907854.db2.gz SJTQKARPIRIPKH-HNNXBMFYSA-N 0 0 311.813 2.950 10 0 DFAERN OCc1ccc(O[C@H]2CCCCO2)c(O[C@H]2CCCCO2)c1 ZINC000147538772 398913610 /nfs/dbraw/zinc/91/36/10/398913610.db2.gz OYQORYSBGLOFCL-IRXDYDNUSA-N 0 0 308.374 2.990 10 0 DFAERN COc1cc(OC)cc([C@@H](O)c2ccc3c(c2)OCCO3)c1 ZINC000148716589 398916111 /nfs/dbraw/zinc/91/61/11/398916111.db2.gz XYIKCZRGJPMQSY-KRWDZBQOSA-N 0 0 302.326 2.557 10 0 DFAERN COc1cc(S(=O)(=O)C2CCC2)ccc1Br ZINC000149923925 398918714 /nfs/dbraw/zinc/91/87/14/398918714.db2.gz NJWXNRKFXNSBPJ-UHFFFAOYSA-N 0 0 305.193 2.784 10 0 DFAERN COc1cc2c(cc1[C@H]1COc3cc(O)ccc3C1)OCO2 ZINC000006017896 181306040 /nfs/dbraw/zinc/30/60/40/181306040.db2.gz PYIXHKGTJKCVBJ-LLVKDONJSA-N 0 0 300.310 2.848 10 0 DFAERN O=C(Oc1c(Cl)cc(Cl)cc1Cl)[C@@H]1CCC(=O)N1 ZINC000006091214 181311835 /nfs/dbraw/zinc/31/18/35/181311835.db2.gz AXAMGQGRJNJYQZ-QMMMGPOBSA-N 0 0 308.548 2.831 10 0 DFAERN O=[S@](Cc1cccs1)c1ncc(Br)cn1 ZINC000006093608 181311846 /nfs/dbraw/zinc/31/18/46/181311846.db2.gz YFCSMQKDQMKSCX-HNNXBMFYSA-N 0 0 303.206 2.608 10 0 DFAERN Cc1ccccc1CCc1nnc(I)o1 ZINC000157938216 398956103 /nfs/dbraw/zinc/95/61/03/398956103.db2.gz OKUQAGYKQORMGQ-UHFFFAOYSA-N 0 0 314.126 2.768 10 0 DFAERN Clc1nnc(-c2ccccc2I)o1 ZINC000157759274 398955668 /nfs/dbraw/zinc/95/56/68/398955668.db2.gz NMPSZRBAAILZEK-UHFFFAOYSA-N 0 0 306.490 2.995 10 0 DFAERN C[C@@H]1CCC[C@@H](n2ncc(I)cc2=O)C1 ZINC000158586292 398958247 /nfs/dbraw/zinc/95/82/47/398958247.db2.gz BBWMXNXBQRKGDE-PSASIEDQSA-N 0 0 318.158 2.599 10 0 DFAERN CC(=O)Oc1ccc(C(=O)Nc2nc3c(s2)CCC3)cc1 ZINC000006304630 181327885 /nfs/dbraw/zinc/32/78/85/181327885.db2.gz FEMAEIPGARFYCH-UHFFFAOYSA-N 0 0 302.355 2.809 10 0 DFAERN CC[C@H](NC(=O)C[C@H](C)N1CCCCC1=O)c1nccs1 ZINC000193315323 201028520 /nfs/dbraw/zinc/02/85/20/201028520.db2.gz MWUCJFWIGYXWTE-RYUDHWBXSA-N 0 0 309.435 2.502 10 0 DFAERN CCCCC(=O)Nc1ccc(C(=O)NCCCOCC)cc1 ZINC000006396671 181337042 /nfs/dbraw/zinc/33/70/42/181337042.db2.gz ZLAJIJIVXICTFE-UHFFFAOYSA-N 0 0 306.406 2.972 10 0 DFAERN CC[C@H](CO)Nc1ncc(Br)cc1Br ZINC000163997774 398987151 /nfs/dbraw/zinc/98/71/51/398987151.db2.gz LAVKCQDIBNNGGY-SSDOTTSWSA-N 0 0 324.016 2.789 10 0 DFAERN O=c1/c(=C/[C@H]2CC=CCC2)sc2nc(-c3ccccc3)nn12 ZINC000006535700 181351913 /nfs/dbraw/zinc/35/19/13/181351913.db2.gz SMJMOBVLDVUZKR-PBBNAPBQSA-N 0 0 309.394 2.674 10 0 DFAERN CCOC(=O)C(=O)Nc1ccc(Br)c(Cl)c1 ZINC000006594624 181359414 /nfs/dbraw/zinc/35/94/14/181359414.db2.gz VNNGOEUTRRSRAL-UHFFFAOYSA-N 0 0 306.543 2.604 10 0 DFAERN COC(=O)c1ccc(C(=O)OCn2cnc3ccccc32)cc1 ZINC000006624752 181362459 /nfs/dbraw/zinc/36/24/59/181362459.db2.gz SMZNXURPIZWMAX-UHFFFAOYSA-N 0 0 310.309 2.637 10 0 DFAERN COc1cc(NC(=O)[C@@H](C)n2cccc2)cc(OC)c1OC ZINC000006808581 181392524 /nfs/dbraw/zinc/39/25/24/181392524.db2.gz BLIDUVOBNMOXGF-LLVKDONJSA-N 0 0 304.346 2.714 10 0 DFAERN CCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cccs1 ZINC000006875464 181399183 /nfs/dbraw/zinc/39/91/83/181399183.db2.gz KCDORLUSYZUNPF-LSDHHAIUSA-N 0 0 314.410 2.795 10 0 DFAERN COc1ccc(NC(=S)Nc2ccccc2C(N)=O)cc1 ZINC000006953472 181428483 /nfs/dbraw/zinc/42/84/83/181428483.db2.gz KTRNSZBXEYVKDK-UHFFFAOYSA-N 0 0 301.371 2.603 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(NCc2ccccc2)=CC1=O ZINC000091353271 193045765 /nfs/dbraw/zinc/04/57/65/193045765.db2.gz WWBYQOACZOSPDK-UHFFFAOYSA-N 0 0 302.374 2.828 10 0 DFAERN O=C(NCc1ccccn1)[C@@H]1CCCN1c1nc2ccccc2o1 ZINC000618255478 399054432 /nfs/dbraw/zinc/05/44/32/399054432.db2.gz QMHLVXCQWPCLAY-HNNXBMFYSA-N 0 0 322.368 2.508 10 0 DFAERN Cn1ncc2c1nc1c(c2N)C(=O)C[C@H](c2ccc(F)cc2)C1 ZINC000618255857 399054454 /nfs/dbraw/zinc/05/44/54/399054454.db2.gz AQZUNZDJOPFEKT-SNVBAGLBSA-N 0 0 310.332 2.602 10 0 DFAERN FCCn1ncnc1CN1CCC[C@@H]1/C=C\c1ccccc1 ZINC000606441287 399070567 /nfs/dbraw/zinc/07/05/67/399070567.db2.gz FNLZAACWPRIFAG-HLRDLLSLSA-N 0 0 300.381 2.925 10 0 DFAERN COc1nc(Br)cn2c(-c3ccccc3)nnc12 ZINC000261508934 203073708 /nfs/dbraw/zinc/07/37/08/203073708.db2.gz YKWCYKJEOJCCDM-UHFFFAOYSA-N 0 0 305.135 2.562 10 0 DFAERN C[C@@H]1Cn2ncc(Br)c2CN1C(=O)OC(C)(C)C ZINC000261507671 203073731 /nfs/dbraw/zinc/07/37/31/203073731.db2.gz KYKJZWMKFYFGHC-MRVPVSSYSA-N 0 0 316.199 2.785 10 0 DFAERN O=C(OCc1ccccc1)N1CCC2(CCOC(=O)C2)CC1 ZINC000095937870 193451375 /nfs/dbraw/zinc/45/13/75/193451375.db2.gz UJQQMJVKYHCRTP-UHFFFAOYSA-N 0 0 303.358 2.742 10 0 DFAERN CCS(=O)(=O)NC[C@@H](c1ccc(Cl)cc1)c1ccccn1 ZINC000009201347 181607036 /nfs/dbraw/zinc/60/70/36/181607036.db2.gz OTTOISTVSJWHIG-AWEZNQCLSA-N 0 0 324.833 2.806 10 0 DFAERN Cc1ccc(N2C[C@@H](CNC(=O)c3cccs3)OC2=O)cc1 ZINC000009069482 181600033 /nfs/dbraw/zinc/60/00/33/181600033.db2.gz ANCPXEBOQJMZDR-CYBMUJFWSA-N 0 0 316.382 2.812 10 0 DFAERN COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1N ZINC000013561215 181862099 /nfs/dbraw/zinc/86/20/99/181862099.db2.gz DYUQYMALNRVYFE-UHFFFAOYSA-N 0 0 317.341 2.534 10 0 DFAERN CC(C)(C)C(=O)Nc1cccc(NC(=S)NC(=O)C2CC2)c1 ZINC000013613689 181869267 /nfs/dbraw/zinc/86/92/67/181869267.db2.gz WJJDTWGISNQIPU-UHFFFAOYSA-N 0 0 319.430 2.894 10 0 DFAERN COc1cc([C@H](O)/C=C/c2ccncc2)cc(OC)c1OC ZINC000013602109 181867730 /nfs/dbraw/zinc/86/77/30/181867730.db2.gz SJGLLFHTIRAEEY-ISZGNANSSA-N 0 0 301.342 2.854 10 0 DFAERN COc1ccc(CCNC(=S)N2CCCCCC2)cc1OC ZINC000013827857 181904285 /nfs/dbraw/zinc/90/42/85/181904285.db2.gz WSNXUJDQEUFDDS-UHFFFAOYSA-N 0 0 322.474 2.997 10 0 DFAERN CCOCCn1c(=O)ccc2cnc(Nc3ccccc3)nc21 ZINC000013835438 181905279 /nfs/dbraw/zinc/90/52/79/181905279.db2.gz ORVZGMRYPIALKB-UHFFFAOYSA-N 0 0 310.357 2.572 10 0 DFAERN CCCC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1 ZINC000014839242 181973380 /nfs/dbraw/zinc/97/33/80/181973380.db2.gz HBHBPADLOQDHIX-UHFFFAOYSA-N 0 0 305.403 2.648 10 0 DFAERN O=C(NCc1nccs1)[C@H]1CC(CCc2ccccc2)=NO1 ZINC000014992654 181981492 /nfs/dbraw/zinc/98/14/92/181981492.db2.gz TVKKFQDNXNFXMY-CQSZACIVSA-N 0 0 315.398 2.537 10 0 DFAERN O=c1c(Cl)c(NCc2cccnc2)cnn1-c1ccccc1 ZINC000015206169 181992183 /nfs/dbraw/zinc/99/21/83/181992183.db2.gz IWAHZWFPMJSVKE-UHFFFAOYSA-N 0 0 312.760 2.893 10 0 DFAERN CCC(C)(C)NC(=O)[C@@H]1CC(=O)N(c2cc(C)ccc2C)C1 ZINC000015464944 182004117 /nfs/dbraw/zinc/00/41/17/182004117.db2.gz LYVLOSRXHSOVQE-CQSZACIVSA-N 0 0 302.418 2.961 10 0 DFAERN Cc1ccc(N2C[C@H](C(=O)NCCC(C)C)CC2=O)c(C)c1 ZINC000015465947 182004130 /nfs/dbraw/zinc/00/41/30/182004130.db2.gz OSUJYONUFKEJPT-OAHLLOKOSA-N 0 0 302.418 2.819 10 0 DFAERN CCC(CC)NC(=O)[C@H]1CC(=O)N(c2cc(C)ccc2C)C1 ZINC000015464603 182004185 /nfs/dbraw/zinc/00/41/85/182004185.db2.gz MJIBRCNXOXORHL-AWEZNQCLSA-N 0 0 302.418 2.961 10 0 DFAERN CCOC(=O)/C=C/C(=O)Nc1ccc(C)cc1Br ZINC000015737933 182014500 /nfs/dbraw/zinc/01/45/00/182014500.db2.gz CBRHKEGZLFHTMF-VOTSOKGWSA-N 0 0 312.163 2.815 10 0 DFAERN CC(C)(C)OC(=O)N1CC=C[C@H]1C(=O)OCc1ccccc1 ZINC000202101200 399200093 /nfs/dbraw/zinc/20/00/93/399200093.db2.gz WUSLESPGACPUQC-AWEZNQCLSA-N 0 0 303.358 2.905 10 0 DFAERN CC(=O)c1cccc(NC(=O)[C@@H](C)n2nnc3ccccc32)c1 ZINC000016898598 182062335 /nfs/dbraw/zinc/06/23/35/182062335.db2.gz LTNOXVMOERNNJF-LLVKDONJSA-N 0 0 308.341 2.834 10 0 DFAERN CC(=O)c1ccc(NC(=O)[C@H](C)n2nnc3ccccc32)cc1 ZINC000016898767 182062421 /nfs/dbraw/zinc/06/24/21/182062421.db2.gz OQYBQOUBAVEKPF-NSHDSACASA-N 0 0 308.341 2.834 10 0 DFAERN COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1ccc(O)cc1C ZINC000016899484 182062592 /nfs/dbraw/zinc/06/25/92/182062592.db2.gz YPHCGDRSCQDULB-INIZCTEOSA-N 0 0 315.325 2.999 10 0 DFAERN CCc1ccc(N[C@@H]2CC(=O)N(c3ccc(O)cc3)C2=O)cc1 ZINC000016901604 182062919 /nfs/dbraw/zinc/06/29/19/182062919.db2.gz AZXKLPCCOMVUSE-MRXNPFEDSA-N 0 0 310.353 2.699 10 0 DFAERN Cc1cccc(N[C@@H]2CC(=O)N(c3ccc(O)cc3C)C2=O)c1 ZINC000016901718 182063022 /nfs/dbraw/zinc/06/30/22/182063022.db2.gz FDKIOTPDVMPJMK-OAHLLOKOSA-N 0 0 310.353 2.753 10 0 DFAERN O=C1C[C@H](Nc2cccc(Cl)c2)C(=O)N1c1cccc(O)c1 ZINC000016901489 182063098 /nfs/dbraw/zinc/06/30/98/182063098.db2.gz JTTANRCXJMJRDU-AWEZNQCLSA-N 0 0 316.744 2.790 10 0 DFAERN COCCNC(=O)C1C[C@H]2CCC[C@@H](C1)C21SCCS1 ZINC000017321509 182082841 /nfs/dbraw/zinc/08/28/41/182082841.db2.gz UQJCHIZLEHJGKN-YHWZYXNKSA-N 0 0 315.504 2.752 10 0 DFAERN COc1ccc2c(c1)[C@]13CCN(C#N)[C@H](C2)[C@@H]1[C@H](C)CC(=O)C3 ZINC000081175395 399213839 /nfs/dbraw/zinc/21/38/39/399213839.db2.gz PZHCMXMGHSQUJV-GBRSUSRYSA-N 0 0 310.397 2.660 10 0 DFAERN O=S(=O)(NCCc1ccc(Cl)cc1)c1cccc(O)c1 ZINC000019733644 182139300 /nfs/dbraw/zinc/13/93/00/182139300.db2.gz UYRLDUVSRPZYBC-UHFFFAOYSA-N 0 0 311.790 2.567 10 0 DFAERN O=C1c2ccc(Br)cc2N(Cc2cccnc2)C1=O ZINC000019967172 182170898 /nfs/dbraw/zinc/17/08/98/182170898.db2.gz OQQPCXKZVNQMBJ-UHFFFAOYSA-N 0 0 317.142 2.574 10 0 DFAERN COc1cc(N)ccc1NC(=O)[C@@H](C)Oc1ccc(C)cc1 ZINC000020027405 182180551 /nfs/dbraw/zinc/18/05/51/182180551.db2.gz ZGZAZRHKWMIRRO-GFCCVEGCSA-N 0 0 300.358 2.992 10 0 DFAERN [NH3+]Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000020224378 182198981 /nfs/dbraw/zinc/19/89/81/182198981.db2.gz CAKDXMPOIBUOIN-UHFFFAOYSA-N 0 0 302.808 2.661 10 0 DFAERN COc1ccccc1OCC(=O)Nc1ccc(N)cc1Cl ZINC000020344340 182209751 /nfs/dbraw/zinc/20/97/51/182209751.db2.gz DOOPOAOWCXWEEM-UHFFFAOYSA-N 0 0 306.749 2.948 10 0 DFAERN COc1ccc(NC(=O)COc2cc(C)ccc2C)c(N)c1 ZINC000020344488 182209777 /nfs/dbraw/zinc/20/97/77/182209777.db2.gz RIUQXUNIPRYJFR-UHFFFAOYSA-N 0 0 300.358 2.912 10 0 DFAERN COc1cc(N)ccc1NC(=O)COc1c(C)cccc1C ZINC000020344350 182209946 /nfs/dbraw/zinc/20/99/46/182209946.db2.gz XBSWUPNTWWJRHD-UHFFFAOYSA-N 0 0 300.358 2.912 10 0 DFAERN COCCNC(=O)[C@@H](C)Nc1ccccc1SC(F)F ZINC000020360602 182210991 /nfs/dbraw/zinc/21/09/91/182210991.db2.gz WQBSAYDZQCHOTL-SECBINFHSA-N 0 0 304.362 2.564 10 0 DFAERN CCCNC(=O)[C@H](C)Nc1ccc(Br)cc1F ZINC000020359365 182211150 /nfs/dbraw/zinc/21/11/50/182211150.db2.gz RBQJWPBJBUNTAC-QMMMGPOBSA-N 0 0 303.175 2.915 10 0 DFAERN Cc1cccc(C(=O)Nc2ccc(Br)cn2)c1N ZINC000020360784 182211197 /nfs/dbraw/zinc/21/11/97/182211197.db2.gz PQFRNJMWNOJXEN-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN CCCCN(CCCC)S(=O)(=O)c1ccc(OC)c(N)c1 ZINC000020484492 182223092 /nfs/dbraw/zinc/22/30/92/182223092.db2.gz XWMNSDMVDOKGEL-UHFFFAOYSA-N 0 0 314.451 2.868 10 0 DFAERN CNC(=O)NC(=O)[C@H](C)Nc1cc(Cl)c(Cl)cc1Cl ZINC000020420207 182215802 /nfs/dbraw/zinc/21/58/02/182215802.db2.gz LTAKUUOOBQIBKL-YFKPBYRVSA-N 0 0 324.595 2.903 10 0 DFAERN Nc1cc(Br)ccc1N1C(=O)c2ccccc2C1=O ZINC000020521025 182226295 /nfs/dbraw/zinc/22/62/95/182226295.db2.gz JSVOTBZHXCLXNL-UHFFFAOYSA-N 0 0 317.142 2.832 10 0 DFAERN c1ccc(Cc2nc3ccccc3n2CN2CCOCC2)cc1 ZINC000020522960 182227184 /nfs/dbraw/zinc/22/71/84/182227184.db2.gz SOWUMKMIMBILKO-UHFFFAOYSA-N 0 0 307.397 2.917 10 0 DFAERN Nc1cc(C(F)(F)F)ccc1NC(=O)CN1CCCCC1 ZINC000021008808 182259370 /nfs/dbraw/zinc/25/93/70/182259370.db2.gz PTRKLUMEYKXCLR-UHFFFAOYSA-N 0 0 301.312 2.712 10 0 DFAERN CCOCCOCC(=O)Nc1c(N)cc(Cl)cc1Cl ZINC000021811612 182291893 /nfs/dbraw/zinc/29/18/93/182291893.db2.gz IMYNJMQORRNCIT-UHFFFAOYSA-N 0 0 307.177 2.567 10 0 DFAERN CC(C)(C)OC(=O)N1C2CCC(CC2)[C@@H]1C(=O)N1CCCC1 ZINC000026478987 182442810 /nfs/dbraw/zinc/44/28/10/182442810.db2.gz GQNDKSLSTRGHGX-JXQTWKCFSA-N 0 0 308.422 2.787 10 0 DFAERN Cc1cc(NC(=O)c2n[nH]cc2Cl)n(-c2ccc(F)cc2)n1 ZINC000028241620 182516099 /nfs/dbraw/zinc/51/60/99/182516099.db2.gz BNFUQDNSYNGIGW-UHFFFAOYSA-N 0 0 319.727 2.949 10 0 DFAERN O=C1CO[C@H]([C@@H](Oc2ccc(Cl)cc2)c2ccccc2)CN1 ZINC000098180893 193791032 /nfs/dbraw/zinc/79/10/32/193791032.db2.gz KERCMRPWXBSJCZ-RDJZCZTQSA-N 0 0 317.772 2.975 10 0 DFAERN COCc1nnc(NC(=O)/C=C\c2ccc(Cl)cc2)s1 ZINC000033316459 182703291 /nfs/dbraw/zinc/70/32/91/182703291.db2.gz YLDINQIDBVRDEE-DAXSKMNVSA-N 0 0 309.778 2.990 10 0 DFAERN Brc1ccc(-c2nnnn2[C@H]2CCCCO2)cc1 ZINC000035323431 182770750 /nfs/dbraw/zinc/77/07/50/182770750.db2.gz BNFBKKOLZFCBLQ-LLVKDONJSA-N 0 0 309.167 2.802 10 0 DFAERN Cc1c(N)cc(S(=O)(=O)NCc2cccs2)cc1Cl ZINC000036984608 182859369 /nfs/dbraw/zinc/85/93/69/182859369.db2.gz BEYHZUIJUGKEAQ-UHFFFAOYSA-N 0 0 316.835 2.771 10 0 DFAERN CCOC(=O)CNC(=O)/C=C/c1cc(Cl)ccc1Cl ZINC000037564774 182909136 /nfs/dbraw/zinc/90/91/36/182909136.db2.gz UBMNXOXTDXUYFC-ZZXKWVIFSA-N 0 0 302.157 2.686 10 0 DFAERN COc1ccccc1N1CC[C@@H](C(=O)Nc2ccc(C)cc2)C1=O ZINC000037574437 182909964 /nfs/dbraw/zinc/90/99/64/182909964.db2.gz OZFPELPVTCBGRO-HNNXBMFYSA-N 0 0 324.380 2.995 10 0 DFAERN COc1cc(CN(C)C(=O)c2ccc(Cl)nc2)ccc1O ZINC000037982011 182952148 /nfs/dbraw/zinc/95/21/48/182952148.db2.gz ZMATVPWWJMBEGT-UHFFFAOYSA-N 0 0 306.749 2.721 10 0 DFAERN CC1CCC(NS(=O)(=O)c2cc(Cl)ccc2N)CC1 ZINC000037928770 182938483 /nfs/dbraw/zinc/93/84/83/182938483.db2.gz GRFIFPZDKROVQZ-UHFFFAOYSA-N 0 0 302.827 2.779 10 0 DFAERN C[C@@H]1CCC[C@H](NS(=O)(=O)c2ccnc(Cl)c2)[C@@H]1C ZINC000038008394 182960710 /nfs/dbraw/zinc/96/07/10/182960710.db2.gz ZZWVZNONKHIUPL-FOGDFJRCSA-N 0 0 302.827 2.838 10 0 DFAERN COC(=O)C[C@@H]1CCCCN1C(=O)c1cc(Cl)c(Cl)[nH]1 ZINC000038025649 182970344 /nfs/dbraw/zinc/97/03/44/182970344.db2.gz LZFNPZKDPAFBQU-QMMMGPOBSA-N 0 0 319.188 2.879 10 0 DFAERN Nc1ccc(Cl)c(NS(=O)(=O)c2ccc3c(c2)CCO3)c1 ZINC000038033795 182973737 /nfs/dbraw/zinc/97/37/37/182973737.db2.gz UKYZEIUMFSMIKB-UHFFFAOYSA-N 0 0 324.789 2.658 10 0 DFAERN COc1ccc([C@H]([NH2+]C(C)C)C(=O)[O-])cc1Br ZINC000038052332 182982301 /nfs/dbraw/zinc/98/23/01/182982301.db2.gz YVDYZAMZELJQJG-NSHDSACASA-N 0 0 302.168 2.581 10 0 DFAERN Nc1cc(Cl)ccc1NS(=O)(=O)c1cccc(F)c1 ZINC000040162507 183042151 /nfs/dbraw/zinc/04/21/51/183042151.db2.gz UHLQLHJGDBSCTJ-UHFFFAOYSA-N 0 0 300.742 2.862 10 0 DFAERN CCOCCn1c(CCNC(=O)C(C)(C)C)nc2ccccc21 ZINC000040198424 183045362 /nfs/dbraw/zinc/04/53/62/183045362.db2.gz SHUAMWKJRBCNBS-UHFFFAOYSA-N 0 0 317.433 2.778 10 0 DFAERN CC[NH+](CC)CCCn1c(COC)nc2cc(C(=O)[O-])ccc21 ZINC000040403636 183061370 /nfs/dbraw/zinc/06/13/70/183061370.db2.gz WZQIXMNOTPBTNA-UHFFFAOYSA-N 0 0 319.405 2.613 10 0 DFAERN CC[NH+](CC)CCn1c2ccc(C(=O)[O-])cc2nc1C1CC1 ZINC000040405491 183062333 /nfs/dbraw/zinc/06/23/33/183062333.db2.gz ZIZOIZXYNIDROI-UHFFFAOYSA-N 0 0 301.390 2.954 10 0 DFAERN CCN(CC)c1ncnc(Nc2cc(C)ccc2OC)c1N ZINC000040684170 183117138 /nfs/dbraw/zinc/11/71/38/183117138.db2.gz ZFXAERNFYKEOQC-UHFFFAOYSA-N 0 0 301.394 2.966 10 0 DFAERN CCOc1ncnc(Nc2cccc(Br)c2)c1N ZINC000040795673 183135051 /nfs/dbraw/zinc/13/50/51/183135051.db2.gz GUEINIBHTVOJKC-UHFFFAOYSA-N 0 0 309.167 2.964 10 0 DFAERN Nc1c(Nc2cccc3ncccc32)ncnc1N1CCCC1 ZINC000040724495 183124362 /nfs/dbraw/zinc/12/43/62/183124362.db2.gz VQSUXOFIFSOBFN-UHFFFAOYSA-N 0 0 306.373 2.951 10 0 DFAERN CCN(CC)c1ncnc(Nc2ccc(NC(C)=O)cc2)c1N ZINC000040723322 183125083 /nfs/dbraw/zinc/12/50/83/183125083.db2.gz UYAYZEGVYPJHBK-UHFFFAOYSA-N 0 0 314.393 2.607 10 0 DFAERN Cc1cc(C)n(-c2ncnc(NCCc3ccccc3)c2N)n1 ZINC000040726126 183125655 /nfs/dbraw/zinc/12/56/55/183125655.db2.gz NUBDEMKTUXMSFX-UHFFFAOYSA-N 0 0 308.389 2.516 10 0 DFAERN COCCCNc1ncnc(Nc2ccc(F)cc2F)c1N ZINC000040757317 183129333 /nfs/dbraw/zinc/12/93/33/183129333.db2.gz VFRUGSYAIXJGBZ-UHFFFAOYSA-N 0 0 309.320 2.529 10 0 DFAERN Cc1cccnc1Nc1ncnc(-n2cnc3ccccc32)c1N ZINC000040758248 183129705 /nfs/dbraw/zinc/12/97/05/183129705.db2.gz DDAAPJOBGGAJKS-UHFFFAOYSA-N 0 0 317.356 2.845 10 0 DFAERN COC(=O)c1ccc(Nc2cc(C)oc(=O)c2C(C)=O)cc1 ZINC000041124496 183168876 /nfs/dbraw/zinc/16/88/76/183168876.db2.gz JKBPUYAHPURQML-UHFFFAOYSA-N 0 0 301.298 2.681 10 0 DFAERN Nc1ccc2c(c1)CCN2C(=O)COc1cccc(Cl)c1 ZINC000041516527 183196960 /nfs/dbraw/zinc/19/69/60/183196960.db2.gz DVQLNJMWJAONLF-UHFFFAOYSA-N 0 0 302.761 2.890 10 0 DFAERN CCOc1cccc(CNC(=O)C(C)(C)Br)c1 ZINC000041709816 183218547 /nfs/dbraw/zinc/21/85/47/183218547.db2.gz IAFHEEYYUMYMBP-UHFFFAOYSA-N 0 0 300.196 2.875 10 0 DFAERN CCN(C[C@@H](C)C(N)=S)C(=O)c1ccc(Cl)cc1F ZINC000042443150 183271191 /nfs/dbraw/zinc/27/11/91/183271191.db2.gz FIKOKYNDKONDGC-MRVPVSSYSA-N 0 0 302.802 2.863 10 0 DFAERN COC[C@H](C)N(C)[C@@H](C)C(=O)c1ccc(Br)cc1 ZINC000042518851 183279424 /nfs/dbraw/zinc/27/94/24/183279424.db2.gz CCYYNGSEDSIGLQ-QWRGUYRKSA-N 0 0 314.223 2.987 10 0 DFAERN COCCN(CC(=O)c1ccc(Br)cc1)C1CC1 ZINC000042518993 183279712 /nfs/dbraw/zinc/27/97/12/183279712.db2.gz WNDHVIXNYUZVBL-UHFFFAOYSA-N 0 0 312.207 2.743 10 0 DFAERN CC[C@H](C)N(CCOC)c1ncc(Br)cc1N ZINC000042578840 183287070 /nfs/dbraw/zinc/28/70/70/183287070.db2.gz LRGBYECXQWOBEO-VIFPVBQESA-N 0 0 302.216 2.678 10 0 DFAERN COCCN(c1ccc(Br)cc1N)[C@@H](C)COC ZINC000042602576 183290654 /nfs/dbraw/zinc/29/06/54/183290654.db2.gz UTRDWXNHGXWUGT-JTQLQIEISA-N 0 0 317.227 2.519 10 0 DFAERN CCOC(=O)[C@@H](C)Oc1ccccc1I ZINC000043638213 183376714 /nfs/dbraw/zinc/37/67/14/183376714.db2.gz BKVZDVOZVJQXME-MRVPVSSYSA-N 0 0 320.126 2.622 10 0 DFAERN Fc1cnc(-c2cccnc2)c(I)c1 ZINC000047213266 183584065 /nfs/dbraw/zinc/58/40/65/183584065.db2.gz CRUUHZFZMBNHNC-UHFFFAOYSA-N 0 0 300.074 2.887 10 0 DFAERN O=C(/C=C/c1ccc(Cl)cc1Cl)N1CC[C@H](CO)C1 ZINC000051884471 183840466 /nfs/dbraw/zinc/84/04/66/183840466.db2.gz LVNPUBZQXQPWFS-YWNRKNDBSA-N 0 0 300.185 2.847 10 0 DFAERN O=C(CCNc1cc(Br)ccc1F)NC1CC1 ZINC000054049602 183921577 /nfs/dbraw/zinc/92/15/77/183921577.db2.gz NDRHORIKDMFQFQ-UHFFFAOYSA-N 0 0 301.159 2.669 10 0 DFAERN COCc1cc(=O)[nH]c(N2c3ccc(F)cc3CC[C@H]2C)n1 ZINC000057343228 184034500 /nfs/dbraw/zinc/03/45/00/184034500.db2.gz NNDMSPAWOVVDDV-SNVBAGLBSA-N 0 0 303.337 2.528 10 0 DFAERN Nc1cccc(OCCCn2cccc(Br)c2=O)c1 ZINC000057839268 184055990 /nfs/dbraw/zinc/05/59/90/184055990.db2.gz UEAOOOFYOYVACV-UHFFFAOYSA-N 0 0 323.190 2.662 10 0 DFAERN [O-]c1ccccc1-c1nc2ccccc2c(N[C@H]2CC[NH2+]C2)n1 ZINC000058632008 184125556 /nfs/dbraw/zinc/12/55/56/184125556.db2.gz XVURFLCQTYKQLW-LBPRGKRZSA-N 0 0 306.369 2.776 10 0 in-vitro DFAERN CCOC(=O)c1cc[n+]([O-])c(-c2nc3ccccc3s2)c1 ZINC000616215053 399434990 /nfs/dbraw/zinc/43/49/90/399434990.db2.gz KMHNNKJIHTUCQM-UHFFFAOYSA-N 0 0 300.339 2.773 10 0 DFAERN CCN(C(=O)c1cc(N)c(F)cc1Br)C1CC1 ZINC000061079633 184161543 /nfs/dbraw/zinc/16/15/43/184161543.db2.gz WQDGETZEHULUQU-UHFFFAOYSA-N 0 0 301.159 2.795 10 0 DFAERN NC(=S)[C@H]1CCC[C@H]1NC(=O)c1cc(Cl)ccc1F ZINC000061885685 184192103 /nfs/dbraw/zinc/19/21/03/184192103.db2.gz BWYVHLQYYXDGKK-GZMMTYOYSA-N 0 0 300.786 2.664 10 0 DFAERN NC(=S)[C@@H]1CCC[C@@H]1NC(=O)c1cc(Cl)ccc1F ZINC000061885689 184192109 /nfs/dbraw/zinc/19/21/09/184192109.db2.gz BWYVHLQYYXDGKK-KCJUWKMLSA-N 0 0 300.786 2.664 10 0 DFAERN CC(C)Oc1ccc(N[C@@H]2CCS(=O)(=O)C2)cc1Cl ZINC000062962015 184262250 /nfs/dbraw/zinc/26/22/50/184262250.db2.gz SRZNPIIPRJBVHO-LLVKDONJSA-N 0 0 303.811 2.726 10 0 DFAERN Nc1cnccc1NC(=O)c1cc(F)cc(Br)c1 ZINC000062725787 184250950 /nfs/dbraw/zinc/25/09/50/184250950.db2.gz LEEIDJINTQAIOE-UHFFFAOYSA-N 0 0 310.126 2.818 10 0 DFAERN CCOCCS(=O)(=O)Nc1ccc(Br)c(C)c1 ZINC000063154086 184274221 /nfs/dbraw/zinc/27/42/21/184274221.db2.gz LJIFNBLKFJTUCK-UHFFFAOYSA-N 0 0 322.224 2.536 10 0 DFAERN Cc1cc(-c2ccc3c(c2)CCN3C(=O)c2cnccn2)on1 ZINC000065247367 184318045 /nfs/dbraw/zinc/31/80/45/184318045.db2.gz JOCLMHMTLBVVQF-UHFFFAOYSA-N 0 0 306.325 2.643 10 0 DFAERN Cn1cnnc1[C@H]1CCCN(Cc2c(F)cccc2Cl)C1 ZINC000065287763 184322638 /nfs/dbraw/zinc/32/26/38/184322638.db2.gz STOJSOXIUQYBNQ-NSHDSACASA-N 0 0 308.788 2.987 10 0 DFAERN CCOC(=O)[C@@H]1CCCCN1C(=O)c1nc(C2CCC2)oc1C ZINC000065293554 184323851 /nfs/dbraw/zinc/32/38/51/184323851.db2.gz OJTDJDLHMLJNLL-ZDUSSCGKSA-N 0 0 320.389 2.808 10 0 DFAERN OCc1ccc(I)cc1OC(F)(F)F ZINC000616576943 399486483 /nfs/dbraw/zinc/48/64/83/399486483.db2.gz UQKPZVDYICFCLE-UHFFFAOYSA-N 0 0 318.032 2.682 10 0 DFAERN Oc1cccc(OC(F)(F)F)c1I ZINC000616578128 399486523 /nfs/dbraw/zinc/48/65/23/399486523.db2.gz KAHVZZGMPRKNJH-UHFFFAOYSA-N 0 0 304.005 2.895 10 0 DFAERN OCc1cc(I)ccc1OC(F)(F)F ZINC000616577191 399486678 /nfs/dbraw/zinc/48/66/78/399486678.db2.gz XENZRDAHWRIUJX-UHFFFAOYSA-N 0 0 318.032 2.682 10 0 DFAERN CC(=O)N1c2ccccc2NC[C@@H]1CCNC(=O)OC(C)(C)C ZINC000616585622 399487106 /nfs/dbraw/zinc/48/71/06/399487106.db2.gz SRCHCERYCLPJLQ-ZDUSSCGKSA-N 0 0 319.405 2.748 10 0 DFAERN NC(=O)N1C[C@@H](c2cnnc3ccccc32)Cc2ccccc21 ZINC000616588326 399487334 /nfs/dbraw/zinc/48/73/34/399487334.db2.gz JHGRWUYIQBDZFH-ZDUSSCGKSA-N 0 0 304.353 2.855 10 0 DFAERN COC(=O)N1C[C@@H](c2cccc(CCO)c2)Nc2ccccc21 ZINC000616585039 399487350 /nfs/dbraw/zinc/48/73/50/399487350.db2.gz UBROVLALKPKMRO-INIZCTEOSA-N 0 0 312.369 2.961 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@@H](c2cccc(CO)c2)C1 ZINC000616599244 399487650 /nfs/dbraw/zinc/48/76/50/399487650.db2.gz WZYVXJOUWMOBSH-HNNXBMFYSA-N 0 0 307.390 2.530 10 0 DFAERN CCOC(=O)N1CCCOC[C@H]1c1cnnc2ccccc21 ZINC000616597322 399487656 /nfs/dbraw/zinc/48/76/56/399487656.db2.gz PDPMYXISQKHAKY-HNNXBMFYSA-N 0 0 301.346 2.550 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@@H](c2ccc(CO)cc2)C1 ZINC000616597300 399487951 /nfs/dbraw/zinc/48/79/51/399487951.db2.gz IPTHHWZXIZFNGG-HNNXBMFYSA-N 0 0 307.390 2.530 10 0 DFAERN CS(=O)(=O)N1CCC[C@@H](c2cccc3cnccc32)CC1 ZINC000616603083 399488515 /nfs/dbraw/zinc/48/85/15/399488515.db2.gz WFHQAXIGTKQDQP-CYBMUJFWSA-N 0 0 304.415 2.764 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@@H](c2cccc3nnccc32)C1 ZINC000616602509 399488701 /nfs/dbraw/zinc/48/87/01/399488701.db2.gz KUWBSSNGUPSIEX-OAHLLOKOSA-N 0 0 315.373 2.938 10 0 DFAERN CC(=O)Nc1cccc([C@H]2CCCCCN2S(C)(=O)=O)c1 ZINC000616605628 399489187 /nfs/dbraw/zinc/48/91/87/399489187.db2.gz OFIQPNAKBIYYTN-OAHLLOKOSA-N 0 0 310.419 2.522 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCC[C@@H]1c1ccnnc1 ZINC000616614434 399490217 /nfs/dbraw/zinc/49/02/17/399490217.db2.gz FTZSYYQWVZNOMN-CQSZACIVSA-N 0 0 306.410 2.528 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCCC[C@H]1c1conn1 ZINC000616623935 399490968 /nfs/dbraw/zinc/49/09/68/399490968.db2.gz PDEPBLROLHJDHP-ZDUSSCGKSA-N 0 0 310.398 2.511 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@H](c2cccc3nnccc32)C1 ZINC000616642841 399494372 /nfs/dbraw/zinc/49/43/72/399494372.db2.gz KUWBSSNGUPSIEX-HNNXBMFYSA-N 0 0 315.373 2.938 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCC[C@@H]1c1ccccc1CO ZINC000616630998 399493013 /nfs/dbraw/zinc/49/30/13/399493013.db2.gz FEIBHFSZTVRCQM-QGZVFWFLSA-N 0 0 317.410 2.705 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@@H]1c1cccc2nnccc21 ZINC000616639869 399493441 /nfs/dbraw/zinc/49/34/41/399493441.db2.gz QXUMALSUODHXIK-OAHLLOKOSA-N 0 0 315.373 2.938 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@@H]1c1cccc2ccnnc21 ZINC000616639804 399493475 /nfs/dbraw/zinc/49/34/75/399493475.db2.gz NHKWGJWYQIQQGU-CQSZACIVSA-N 0 0 315.373 2.938 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCOC[C@H]1c1ccccc1F ZINC000616640649 399493626 /nfs/dbraw/zinc/49/36/26/399493626.db2.gz LDNOOXATGMTGIW-HNNXBMFYSA-N 0 0 324.396 2.724 10 0 DFAERN CC(=O)Nc1cccc([C@@H]2CN(C(=O)OC(C)(C)C)CCO2)c1 ZINC000616642845 399494334 /nfs/dbraw/zinc/49/43/34/399494334.db2.gz LDBUWHJQWNAJDM-HNNXBMFYSA-N 0 0 320.389 2.953 10 0 DFAERN CCOC(=O)N1CCOCC[C@H]1c1cccc2nnccc21 ZINC000616658113 399494991 /nfs/dbraw/zinc/49/49/91/399494991.db2.gz PJHCXWVCKNFRKZ-HNNXBMFYSA-N 0 0 301.346 2.550 10 0 DFAERN CCOC(=O)N1CCOC[C@H](c2ccc3cccnc3c2)C1 ZINC000616657226 399495080 /nfs/dbraw/zinc/49/50/80/399495080.db2.gz CLVQZIJZYYZXTC-OAHLLOKOSA-N 0 0 300.358 2.807 10 0 DFAERN CC(C)(C)OC(=O)N1CCOCC[C@H]1c1ccc(CO)cc1 ZINC000616659526 399495870 /nfs/dbraw/zinc/49/58/70/399495870.db2.gz OLKFSQDWVBNUAX-HNNXBMFYSA-N 0 0 307.390 2.877 10 0 DFAERN CC(C)(C)OC(=O)N1CCOCC[C@@H]1c1ccccc1CCO ZINC000616660675 399495953 /nfs/dbraw/zinc/49/59/53/399495953.db2.gz VTTWQTIVFWGYJC-MRXNPFEDSA-N 0 0 321.417 2.920 10 0 DFAERN CC(C)(C)OC(=O)N1C[C@H](c2cn[nH]n2)Cc2ccccc21 ZINC000616671699 399496233 /nfs/dbraw/zinc/49/62/33/399496233.db2.gz XELHVTYIBOXYHP-GFCCVEGCSA-N 0 0 300.362 2.886 10 0 DFAERN CN(C(=O)OC(C)(C)C)[C@H]1CCN(CCO)c2ccccc21 ZINC000616675022 399496839 /nfs/dbraw/zinc/49/68/39/399496839.db2.gz JEXVCGPICUXDPW-AWEZNQCLSA-N 0 0 306.406 2.797 10 0 DFAERN COC(=O)N1C[C@@H](CNC(=O)OC(C)(C)C)Cc2ccccc21 ZINC000616672470 399496875 /nfs/dbraw/zinc/49/68/75/399496875.db2.gz VBVBRYPBEYLMLF-GFCCVEGCSA-N 0 0 320.389 2.956 10 0 DFAERN COC(=O)N1C[C@H](c2cccc(C(N)=O)c2)Nc2ccccc21 ZINC000616685147 399498783 /nfs/dbraw/zinc/49/87/83/399498783.db2.gz PPSIPSQFXPBKBU-CQSZACIVSA-N 0 0 311.341 2.525 10 0 DFAERN CS(=O)(=O)N1c2ccccc2NC[C@@H]1c1cccc(F)c1 ZINC000616683169 399498481 /nfs/dbraw/zinc/49/84/81/399498481.db2.gz CUJHIVBCPOKXSG-OAHLLOKOSA-N 0 0 306.362 2.759 10 0 DFAERN CS(=O)(=O)N1c2ccccc2NC[C@H]1c1ccc(F)cc1 ZINC000616683683 399498511 /nfs/dbraw/zinc/49/85/11/399498511.db2.gz ILFWJKBQKURIAR-HNNXBMFYSA-N 0 0 306.362 2.759 10 0 DFAERN NS(=O)(=O)N1c2ccccc2NC[C@@H]1c1ccccc1Cl ZINC000616683218 399498538 /nfs/dbraw/zinc/49/85/38/399498538.db2.gz DKLDSALUTXTMRE-CQSZACIVSA-N 0 0 323.805 2.517 10 0 DFAERN CCOC(=O)N1CCCOC[C@@H]1c1cccc2ccnnc21 ZINC000616646678 399494594 /nfs/dbraw/zinc/49/45/94/399494594.db2.gz IQIPKJATHGJPST-CQSZACIVSA-N 0 0 301.346 2.550 10 0 DFAERN CC(C)(C)OC(=O)N1c2ccccc2NC[C@@H]1c1cn[nH]n1 ZINC000616690655 399499578 /nfs/dbraw/zinc/49/95/78/399499578.db2.gz AWWJLHSAIMLQAO-CYBMUJFWSA-N 0 0 301.350 2.713 10 0 DFAERN OC1CCN(c2ncc(Br)c3ccccc32)CC1 ZINC000019721467 285246093 /nfs/dbraw/zinc/24/60/93/285246093.db2.gz USYDQZLNPLCWTA-UHFFFAOYSA-N 0 0 307.191 2.958 10 0 DFAERN Fc1cccnc1O[C@@H]1CC[C@@H]2[C@@H]1OCCN2Cc1ccoc1 ZINC000247518452 257119277 /nfs/dbraw/zinc/11/92/77/257119277.db2.gz KPWQCURJTVNYPG-OAGGEKHMSA-N 0 0 318.348 2.625 10 0 DFAERN CCCC1=C[C@@H](C(=O)OC)N(C(=O)OCc2ccccc2)C1 ZINC000504739559 257132461 /nfs/dbraw/zinc/13/24/61/257132461.db2.gz IWVFHHBJWWBEJK-HNNXBMFYSA-N 0 0 303.358 2.907 10 0 DFAERN C[C@@]12C[C@@H](O)[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@H]1CCC2=O ZINC000256439308 257104345 /nfs/dbraw/zinc/10/43/45/257104345.db2.gz PIXFHVWJOVNKQK-PTFTXRJISA-N 0 0 306.446 2.930 10 0 DFAERN C[C@@H]1Oc2cc(NC(=O)c3cccs3)ccc2N(C)C1=O ZINC000012121847 134502008 /nfs/dbraw/zinc/50/20/08/134502008.db2.gz MJNYMOBSZHNMJH-VIFPVBQESA-N 0 0 302.355 2.744 10 0 DFAERN Cc1cc(NC(=O)N2CCC[C@H](c3nccs3)C2)n(C)n1 ZINC000170891448 145254594 /nfs/dbraw/zinc/25/45/94/145254594.db2.gz ZIOHWBGKDGBMSZ-NSHDSACASA-N 0 0 305.407 2.597 10 0 DFAERN COc1ccc(NC(=O)CN2CCCc3c(N)cccc32)cc1 ZINC000261638442 146250658 /nfs/dbraw/zinc/25/06/58/146250658.db2.gz CXJFGIQFHPMSIL-UHFFFAOYSA-N 0 0 311.385 2.669 10 0 DFAERN C[C@@H](c1nnnn1-c1ccccc1)N1CCCc2c(N)cccc21 ZINC000261888407 146295381 /nfs/dbraw/zinc/29/53/81/146295381.db2.gz SKSUVNUFUMGQFL-ZDUSSCGKSA-N 0 0 320.400 2.758 10 0 DFAERN Cc1ccc(S(=O)(=O)N2CCCc3cccc(O)c32)cc1 ZINC000060726094 425899021 /nfs/dbraw/zinc/89/90/21/425899021.db2.gz IJELWSLHTLSEJM-UHFFFAOYSA-N 0 0 303.383 2.842 10 0 DFAERN Cc1cc(C)cc(N2C[C@@H](C(=O)NCCC(C)C)CC2=O)c1 ZINC000011356019 425708960 /nfs/dbraw/zinc/70/89/60/425708960.db2.gz PMXZQXIVTJNSMR-HNNXBMFYSA-N 0 0 302.418 2.819 10 0 DFAERN CC[C@H](C)N(C(=O)Nc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000012175976 425719608 /nfs/dbraw/zinc/71/96/08/425719608.db2.gz RLPWUUYWXAZZQJ-GXTWGEPZSA-N 0 0 310.419 2.506 10 0 DFAERN C[C@H](Oc1ccc2c(c1)OCO2)C(=O)NCCc1ccccc1 ZINC000015332067 425782005 /nfs/dbraw/zinc/78/20/05/425782005.db2.gz HLLXTLUIBDPZBW-ZDUSSCGKSA-N 0 0 313.353 2.542 10 0 DFAERN Cc1ccc(C(=O)NCC(=O)NCc2ccccc2Cl)cc1 ZINC000015584285 425783116 /nfs/dbraw/zinc/78/31/16/425783116.db2.gz QCAHXNIDBUONRH-UHFFFAOYSA-N 0 0 316.788 2.695 10 0 DFAERN C/C(=C\c1ccc(-c2ccccc2)cc1)C(=O)OC[C@H](O)CO ZINC000027654246 425818256 /nfs/dbraw/zinc/81/82/56/425818256.db2.gz TUDARVHBBDCAHK-GPZRYRNASA-N 0 0 312.365 2.653 10 0 DFAERN NS(=O)(=O)Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1 ZINC000028711937 425822131 /nfs/dbraw/zinc/82/21/31/425822131.db2.gz CRJUOWWINLUIRE-UHFFFAOYSA-N 0 0 317.288 2.955 10 0 in-vivo DFAERN O=C(OCCN1CCO[C@@H](c2ccccc2)C1)N1CCCCC1 ZINC000033895710 425842182 /nfs/dbraw/zinc/84/21/82/425842182.db2.gz XDFHAXKJRHSYFZ-QGZVFWFLSA-N 0 0 318.417 2.682 10 0 DFAERN NC(=S)Cn1c2ccc(Cl)cc2n(-c2ccccc2)c1=O ZINC000033877120 425842216 /nfs/dbraw/zinc/84/22/16/425842216.db2.gz YRQGILPKHMAUGY-UHFFFAOYSA-N 0 0 317.801 2.732 10 0 DFAERN CCOc1cc(NC(=O)c2ccc(N)cc2)c(OCC)cc1N ZINC000033605905 425842222 /nfs/dbraw/zinc/84/22/22/425842222.db2.gz NRCOFIYEWYNLRL-UHFFFAOYSA-N 0 0 315.373 2.901 10 0 DFAERN CCn1nccc1CN(C)[C@H](C)c1nnnn1C1CCCCC1 ZINC000329777836 268352115 /nfs/dbraw/zinc/35/21/15/268352115.db2.gz KTYMCXZGFCCHLQ-CYBMUJFWSA-N 0 0 317.441 2.588 10 0 DFAERN O=C(c1ccc(N[C@@H]2CCCSC2)cc1)N1CCC(O)CC1 ZINC000333054318 268371560 /nfs/dbraw/zinc/37/15/60/268371560.db2.gz LYEOUPWSSLXAMR-OAHLLOKOSA-N 0 0 320.458 2.591 10 0 DFAERN CC(C)n1c(-c2ccccn2)nnc1N1CC[C@@]2(CCOC2)C1 ZINC000333069115 268372605 /nfs/dbraw/zinc/37/26/05/268372605.db2.gz GDMJZMUKGPQCAK-QGZVFWFLSA-N 0 0 313.405 2.538 10 0 DFAERN CCn1cc([C@H]2OCC[C@@H]2NC(=O)N2CCC[C@@H]2C(C)C)cn1 ZINC000333180761 268380120 /nfs/dbraw/zinc/38/01/20/268380120.db2.gz MPIYLKHHKSIIKN-ARFHVFGLSA-N 0 0 320.437 2.563 10 0 DFAERN C[C@H]1CC[C@H](NC(=O)NCCc2nn(C)c3ccccc23)C1 ZINC000333208806 268382721 /nfs/dbraw/zinc/38/27/21/268382721.db2.gz BDGGASOHSIYKNN-STQMWFEESA-N 0 0 300.406 2.604 10 0 DFAERN O=S(=O)(N[C@@H]1CCO[C@@H]1c1ccccc1)[C@H]1C[C@@H]2CC[C@H]1C2 ZINC000333228672 268383964 /nfs/dbraw/zinc/38/39/64/268383964.db2.gz XUVAKQQLOHTQQT-LMLQULGWSA-N 0 0 321.442 2.625 10 0 DFAERN Cc1nc2c(nccc2C(=O)Nc2cnc(C(C)(C)C)nc2)[nH]1 ZINC000333231027 268384833 /nfs/dbraw/zinc/38/48/33/268384833.db2.gz GRKUVPHXBMJMQA-UHFFFAOYSA-N 0 0 310.361 2.606 10 0 DFAERN CC(C)n1c([C@H]2CCCCO2)nnc1N1CCO[C@@H](C)[C@@H]1C ZINC000333257139 268386604 /nfs/dbraw/zinc/38/66/04/268386604.db2.gz TXQDWHNPWCQIOX-MELADBBJSA-N 0 0 308.426 2.714 10 0 DFAERN C[C@H]1CC[C@@H](NC(=O)NCc2cccc(C(=O)NC3CC3)c2)C1 ZINC000333276543 268388450 /nfs/dbraw/zinc/38/84/50/268388450.db2.gz OMEQLUVUYNBCDN-BLLLJJGKSA-N 0 0 315.417 2.567 10 0 DFAERN CC(C)[C@H]1N(C(=O)NCCOC2CCCCC2)C[C@]12CCCO2 ZINC000333682177 268411461 /nfs/dbraw/zinc/41/14/61/268411461.db2.gz BMBXBOPRGOUINO-SJLPKXTDSA-N 0 0 324.465 2.935 10 0 DFAERN C[C@@H](c1nc(Cc2ccc(F)cc2)no1)N1C[C@H]2CC[C@@H](C1)O2 ZINC000333718661 268413151 /nfs/dbraw/zinc/41/31/51/268413151.db2.gz NOWGFVXRRKLQHM-TUKIKUTGSA-N 0 0 317.364 2.724 10 0 DFAERN CO[C@@](C)([C@H](C)NC(=O)N1C[C@@]2(CCCO2)[C@H]1C(C)C)C1CC1 ZINC000334115618 268429676 /nfs/dbraw/zinc/42/96/76/268429676.db2.gz GWJLQFPTFJNMKH-DHXZDTOLSA-N 0 0 324.465 2.789 10 0 DFAERN COC(=O)c1cccc(C2=CCCN(C(=O)OC(C)(C)C)C2)n1 ZINC000168936471 426136071 /nfs/dbraw/zinc/13/60/71/426136071.db2.gz ZGJANNMYRGWTTJ-UHFFFAOYSA-N 0 0 318.373 2.892 10 0 DFAERN Fc1cc(Nc2ccc(I)cc2)ncn1 ZINC000149936157 426259602 /nfs/dbraw/zinc/25/96/02/426259602.db2.gz ZOYFNANVSYEAQL-UHFFFAOYSA-N 0 0 315.089 2.964 10 0 DFAERN CCC[S@@](=O)c1nc2ncc(Br)cc2s1 ZINC000089229566 426283534 /nfs/dbraw/zinc/28/35/34/426283534.db2.gz LDCOMLRMEVWBHR-HNNXBMFYSA-N 0 0 305.222 2.971 10 0 DFAERN O=C(N[C@@H]1CCc2ccccc21)N1CC[C@H](Oc2ccncc2)C1 ZINC000153739990 426403462 /nfs/dbraw/zinc/40/34/62/426403462.db2.gz VFGVAVJOPRJENC-FUHWJXTLSA-N 0 0 323.396 2.932 10 0 DFAERN CN(c1ncccc1O)C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000095074645 426362326 /nfs/dbraw/zinc/36/23/26/426362326.db2.gz NTUSUJNLJPIZSY-UHFFFAOYSA-N 0 0 307.394 2.623 10 0 DFAERN CC(C)(C)OC(=O)N1CCC([S@@](=O)c2nccs2)CC1 ZINC000095083667 426362815 /nfs/dbraw/zinc/36/28/15/426362815.db2.gz JGWZXAXTZIFLDM-FQEVSTJZSA-N 0 0 316.448 2.650 10 0 DFAERN Cc1cc(C)nc(N(C)C[C@@H]2CCCN2C(=O)OC(C)(C)C)n1 ZINC000095075255 426363069 /nfs/dbraw/zinc/36/30/69/426363069.db2.gz YYOJVLJGWQNJGV-AWEZNQCLSA-N 0 0 320.437 2.929 10 0 DFAERN Cc1ccnc(N(C)CC2CCN(C(=O)OC(C)(C)C)CC2)n1 ZINC000095075545 426363699 /nfs/dbraw/zinc/36/36/99/426363699.db2.gz CZXOOVGISMUEJK-UHFFFAOYSA-N 0 0 320.437 2.868 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](COc2cc(Cl)ncn2)C1 ZINC000095084045 426364209 /nfs/dbraw/zinc/36/42/09/426364209.db2.gz GLVMGIDAZSJNRC-SNVBAGLBSA-N 0 0 313.785 2.766 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H](CCOc2ncccn2)C1 ZINC000095085146 426364233 /nfs/dbraw/zinc/36/42/33/426364233.db2.gz DJXBIQCBDXPJCV-CYBMUJFWSA-N 0 0 307.394 2.893 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]([S@@](=O)c2ccccn2)C1 ZINC000095084914 426364273 /nfs/dbraw/zinc/36/42/73/426364273.db2.gz OCKTYXYDMPIQIM-QKVFXAPYSA-N 0 0 310.419 2.589 10 0 DFAERN CC(C)(C)OC(=O)NC[C@H]1CCCCN1c1ncccc1O ZINC000095087343 426364505 /nfs/dbraw/zinc/36/45/05/426364505.db2.gz GJHBOWLHAOKKEP-GFCCVEGCSA-N 0 0 307.394 2.671 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](OCC(=O)c2ccc[nH]2)C1 ZINC000095084590 426364610 /nfs/dbraw/zinc/36/46/10/426364610.db2.gz YETBEUSVQRBKLH-GFCCVEGCSA-N 0 0 308.378 2.614 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1CNCC(=O)c1cccs1 ZINC000095085780 426364618 /nfs/dbraw/zinc/36/46/18/426364618.db2.gz RFFGHUGUUXTXAU-LBPRGKRZSA-N 0 0 324.446 2.920 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H]1C[S@@](=O)Cc1ccccn1 ZINC000095086122 426364635 /nfs/dbraw/zinc/36/46/35/426364635.db2.gz NLDOHEANMLBPIQ-RCDICMHDSA-N 0 0 324.446 2.730 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](CCOc2cnccn2)C1 ZINC000095085149 426364712 /nfs/dbraw/zinc/36/47/12/426364712.db2.gz AHAWVWASONXLQX-ZDUSSCGKSA-N 0 0 307.394 2.893 10 0 DFAERN C[C@@H](c1cnccn1)N1CCCC[C@@H]1CNC(=O)OC(C)(C)C ZINC000095089109 426365478 /nfs/dbraw/zinc/36/54/78/426365478.db2.gz ZOOGJTPRCKHIEP-UONOGXRCSA-N 0 0 320.437 2.917 10 0 DFAERN Cc1ccc([S@@](=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)nc1 ZINC000095090104 426365493 /nfs/dbraw/zinc/36/54/93/426365493.db2.gz OOTVOHNYKAVUJL-LAJNKCICSA-N 0 0 310.419 2.507 10 0 DFAERN Cc1ccc([S@](=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)nc1 ZINC000095090105 426365594 /nfs/dbraw/zinc/36/55/94/426365594.db2.gz OOTVOHNYKAVUJL-QKVFXAPYSA-N 0 0 310.419 2.507 10 0 DFAERN Cc1ccnc([S@](=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000095090348 426365785 /nfs/dbraw/zinc/36/57/85/426365785.db2.gz OWCSTTKESOWBHP-QFIPXVFZSA-N 0 0 324.446 2.897 10 0 DFAERN Cc1ccc([S@](=O)C[C@H]2CCN(C(=O)OC(C)(C)C)C2)nc1 ZINC000095090127 426366014 /nfs/dbraw/zinc/36/60/14/426366014.db2.gz CVHASUBMRQXDQV-XMHCIUCPSA-N 0 0 324.446 2.755 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](c2n[nH]cc2Br)C1 ZINC000096032583 426389481 /nfs/dbraw/zinc/38/94/81/426389481.db2.gz HFDGDDMBCILTES-QMMMGPOBSA-N 0 0 316.199 2.897 10 0 DFAERN Cc1ccc(-c2ccccc2C[S@@](=O)CC(N)=O)cc1C ZINC000219743330 426573655 /nfs/dbraw/zinc/57/36/55/426573655.db2.gz YRGYVEWXXARFSD-OAQYLSRUSA-N 0 0 301.411 2.704 10 0 DFAERN CCc1ccc(-c2ccccc2C[S@](=O)CC(N)=O)cc1 ZINC000219728743 426574640 /nfs/dbraw/zinc/57/46/40/426574640.db2.gz DWAFKQAEYVQYCM-NRFANRHFSA-N 0 0 301.411 2.650 10 0 DFAERN CC(C)n1c([C@H]2COCCO2)nnc1N1CC[C@@H](C)C[C@H]1C ZINC000333641344 271382476 /nfs/dbraw/zinc/38/24/76/271382476.db2.gz XIQFVBNRTSPOLM-MGPQQGTHSA-N 0 0 308.426 2.572 10 0 DFAERN CC(C)n1c([C@H]2COCCO2)nnc1N1CCCC[C@H](C)C1 ZINC000333694135 271385708 /nfs/dbraw/zinc/38/57/08/271385708.db2.gz MXOJUGBDYBBEMX-UONOGXRCSA-N 0 0 308.426 2.573 10 0 DFAERN COCC1(CNC(=O)N2C[C@]3(CCCO3)[C@@H]2C(C)C)CCCC1 ZINC000333839802 271392519 /nfs/dbraw/zinc/39/25/19/271392519.db2.gz NFKKBXCVGMCTCD-MAUKXSAKSA-N 0 0 324.465 2.792 10 0 DFAERN Cc1ncc(CNC(=O)N2Cc3ccccc3N(C)C[C@H]2C)o1 ZINC000333871199 271397763 /nfs/dbraw/zinc/39/77/63/271397763.db2.gz PGZTVXXIIMJEMH-GFCCVEGCSA-N 0 0 314.389 2.533 10 0 DFAERN O[C@H](C[C@H]1c2c(cccc2F)-c2cncn21)[C@@H]1CC[C@@H](O)CC1 ZINC000253387955 427200524 /nfs/dbraw/zinc/20/05/24/427200524.db2.gz YGACXVRLDHEXKY-WXRXAMBDSA-N 0 0 316.376 2.894 10 0 DFAERN CCOC(=O)Cc1cc(Br)c(OC)c(OCC)c1 ZINC000260236456 427334989 /nfs/dbraw/zinc/33/49/89/427334989.db2.gz ABDORKPWZUOCIX-UHFFFAOYSA-N 0 0 317.179 2.962 10 0 DFAERN Oc1c(F)cc(I)cc1OC(F)F ZINC000575659136 430088247 /nfs/dbraw/zinc/08/82/47/430088247.db2.gz CIKKJLDLPJHCIN-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN O=Cc1c(I)cc(F)cc1OC(F)F ZINC000575660381 430088592 /nfs/dbraw/zinc/08/85/92/430088592.db2.gz YMVVGSSKZBCQKV-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN O=Cc1cc(F)c(I)c(OC(F)F)c1 ZINC000575659506 430088670 /nfs/dbraw/zinc/08/86/70/430088670.db2.gz PBAXPEGVJKWEFM-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN OCc1cc(F)c(I)c(OC(F)F)c1 ZINC000575658077 430088730 /nfs/dbraw/zinc/08/87/30/430088730.db2.gz BDAYLXQFGVJIHR-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN COc1cc(O)c(I)cc1OC(F)F ZINC000575662129 430088935 /nfs/dbraw/zinc/08/89/35/430088935.db2.gz RELXVFSHOUGLGE-UHFFFAOYSA-N 0 0 316.041 2.607 10 0 DFAERN OCc1cc(F)cc(I)c1OC(F)F ZINC000575658292 430089136 /nfs/dbraw/zinc/08/91/36/430089136.db2.gz FIMMHVAHOUPGEL-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN Cc1ccc(O)c(I)c1OC(F)F ZINC000575664302 430090264 /nfs/dbraw/zinc/09/02/64/430090264.db2.gz XIBOUPYKRWGUDU-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN Cc1cc(CO)c(I)cc1OC(F)F ZINC000575663625 430090300 /nfs/dbraw/zinc/09/03/00/430090300.db2.gz DSOZBMVSYDTHHK-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN Cc1c(CO)cc(I)cc1OC(F)F ZINC000575663680 430090352 /nfs/dbraw/zinc/09/03/52/430090352.db2.gz HUOIOCXQFSIMNG-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN Cc1ccc(CO)c(I)c1OC(F)F ZINC000575663769 430090588 /nfs/dbraw/zinc/09/05/88/430090588.db2.gz LKNZTYPEOAHEDQ-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN Cc1ccc(OC(F)F)c(O)c1I ZINC000575664388 430090596 /nfs/dbraw/zinc/09/05/96/430090596.db2.gz YJXBSQSZCYUYBK-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN NS(=O)(=O)c1c(Cl)c(C(F)F)ccc1Br ZINC000575674991 430091348 /nfs/dbraw/zinc/09/13/48/430091348.db2.gz DJLZWQVIRLZBHK-UHFFFAOYSA-N 0 0 320.542 2.688 10 0 DFAERN NC(=O)c1cc(Cl)c(I)cc1Cl ZINC000575694360 430092596 /nfs/dbraw/zinc/09/25/96/430092596.db2.gz JJHXCOSIMZURAL-UHFFFAOYSA-N 0 0 315.925 2.697 10 0 DFAERN CCOC(=O)Cc1cc(OC)cc(Br)c1OCC ZINC000575700025 430093903 /nfs/dbraw/zinc/09/39/03/430093903.db2.gz PJXHEWUNROZAHF-UHFFFAOYSA-N 0 0 317.179 2.962 10 0 DFAERN CCOC(=O)c1c(O)cc(Br)cc1OC(F)F ZINC000575700564 430094866 /nfs/dbraw/zinc/09/48/66/430094866.db2.gz URYKRRMTYZZBDG-UHFFFAOYSA-N 0 0 311.078 2.933 10 0 DFAERN CCc1ccc(I)c(SC)c1C(N)=O ZINC000575706731 430095744 /nfs/dbraw/zinc/09/57/44/430095744.db2.gz XLNYAAXRIXZYMW-UHFFFAOYSA-N 0 0 321.183 2.674 10 0 DFAERN COC(=O)Cc1c(I)ccc(C)c1C ZINC000575713589 430096830 /nfs/dbraw/zinc/09/68/30/430096830.db2.gz DNIPLZSLBKFNJK-UHFFFAOYSA-N 0 0 304.127 2.624 10 0 DFAERN Cc1ccc(Br)c(N)c1I ZINC000575720225 430096858 /nfs/dbraw/zinc/09/68/58/430096858.db2.gz IVMHUQISGFAZKZ-UHFFFAOYSA-N 0 0 311.948 2.944 10 0 DFAERN COC(=O)Cc1c(O)c(Br)ccc1C(F)(F)F ZINC000575713106 430096955 /nfs/dbraw/zinc/09/69/55/430096955.db2.gz VLUZGTVVOFRLCV-UHFFFAOYSA-N 0 0 313.069 2.889 10 0 DFAERN COC(=O)c1cc(F)c(Cl)cc1I ZINC000575712818 430097161 /nfs/dbraw/zinc/09/71/61/430097161.db2.gz NLVKBJSSNPVUGL-UHFFFAOYSA-N 0 0 314.481 2.870 10 0 DFAERN COc1cc(N)c(C(F)(F)F)c(I)c1 ZINC000575728831 430097959 /nfs/dbraw/zinc/09/79/59/430097959.db2.gz WKIMCICTLFOVNS-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN COC(=O)c1ccc(OC(F)(F)F)c(OC(F)(F)F)c1N ZINC000575730882 430098763 /nfs/dbraw/zinc/09/87/63/430098763.db2.gz USECBOSGYDHPMO-UHFFFAOYSA-N 0 0 319.157 2.853 10 0 DFAERN CCN1c2ccccc2[C@H]2C(=O)CN(C(=O)c3ccccc3)C[C@H]21 ZINC000575310418 430077217 /nfs/dbraw/zinc/07/72/17/430077217.db2.gz UGRJZYVPTNWMGJ-IEBWSBKVSA-N 0 0 320.392 2.704 10 0 DFAERN CCOC(=O)c1c(Br)cncc1OC(F)(F)F ZINC000575373694 430079715 /nfs/dbraw/zinc/07/97/15/430079715.db2.gz DEQQEECJELBSLT-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN COC(=O)Cc1c(N)ccc(C(F)(F)F)c1Br ZINC000575380353 430079998 /nfs/dbraw/zinc/07/99/98/430079998.db2.gz YAOIBBKFCBPNEP-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN CCOC(=O)c1cnc(Br)c(OC(F)(F)F)c1 ZINC000575373737 430080457 /nfs/dbraw/zinc/08/04/57/430080457.db2.gz QIQPAJJKWJHZCK-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN CCOC(=O)c1c(Br)nccc1OC(F)(F)F ZINC000575373764 430080476 /nfs/dbraw/zinc/08/04/76/430080476.db2.gz XAFNKDCFFQOYLU-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN Cc1nc(-c2n[nH]cc2I)sc1C ZINC000575582957 430084840 /nfs/dbraw/zinc/08/48/40/430084840.db2.gz WUKSKDNAYZSZFB-UHFFFAOYSA-N 0 0 305.144 2.755 10 0 DFAERN COC(=O)c1c(N)c(OC(F)(F)F)ccc1C(F)(F)F ZINC000575637652 430086905 /nfs/dbraw/zinc/08/69/05/430086905.db2.gz HDINSSFXDSJELE-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN CCOc1cc(I)c(C#N)cc1OC ZINC000575646124 430086949 /nfs/dbraw/zinc/08/69/49/430086949.db2.gz LGKYJLVNNZCLJR-UHFFFAOYSA-N 0 0 303.099 2.570 10 0 DFAERN COC(=O)c1c[nH]c2c1cccc2I ZINC000089204142 277418425 /nfs/dbraw/zinc/41/84/25/277418425.db2.gz PFDZYKQIHMNZRG-UHFFFAOYSA-N 0 0 301.083 2.559 10 0 DFAERN CC(C)[C@@H](C(=O)N1CC[C@H](c2cnn(C)c2)C1)c1ccncc1 ZINC000329307737 277717644 /nfs/dbraw/zinc/71/76/44/277717644.db2.gz ZGXGCIJFORMFGQ-DOTOQJQBSA-N 0 0 312.417 2.571 10 0 DFAERN CC(C)[C@H]1N(C(=O)c2nnc(C(C)(C)C)s2)C[C@]12CCCO2 ZINC000329485699 277973600 /nfs/dbraw/zinc/97/36/00/277973600.db2.gz XEPPDEHHTIIAQH-BDJLRTHQSA-N 0 0 323.462 2.865 10 0 DFAERN CC(C)[C@@H]1N(C(=O)c2noc3c2CCCC3)C[C@@]12CCCO2 ZINC000329466183 280063322 /nfs/dbraw/zinc/06/33/22/280063322.db2.gz RTZRUYHPFNCSBO-RDJZCZTQSA-N 0 0 304.390 2.583 10 0 DFAERN CC[C@H]1CCCCN1S(=O)(=O)c1cccc(NC(C)=O)c1 ZINC000055216253 288200547 /nfs/dbraw/zinc/20/05/47/288200547.db2.gz ZVBNGOBRMFHDBA-AWEZNQCLSA-N 0 0 310.419 2.598 10 0 DFAERN O=C(c1ncoc1[C@H]1CCCO1)N1CCSc2ncccc21 ZINC000329610173 280244491 /nfs/dbraw/zinc/24/44/91/280244491.db2.gz NQEHFLVCJPGZER-LLVKDONJSA-N 0 0 317.370 2.674 10 0 DFAERN Cc1nc2c(cnn2C)c(N[C@@H](C)[C@H]2COc3ccccc32)n1 ZINC000178954392 282019515 /nfs/dbraw/zinc/01/95/15/282019515.db2.gz UHZXOCVTJRMQMJ-IINYFYTJSA-N 0 0 309.373 2.648 10 0 DFAERN Cc1nnc([C@@H]2CCCCN2C(=O)c2ccc3c(c2)COC3)[nH]1 ZINC000328754877 293364283 /nfs/dbraw/zinc/36/42/83/293364283.db2.gz SRAMZCBZFZLGAF-HNNXBMFYSA-N 0 0 312.373 2.511 10 0 DFAERN FC(F)(F)CCCc1nc(Br)cn2ncnc12 ZINC000584612614 337372447 /nfs/dbraw/zinc/37/24/47/337372447.db2.gz LPKFCPCTAHHCJB-UHFFFAOYSA-N 0 0 309.089 2.772 10 0 DFAERN Cc1cc(C[C@H]([NH3+])C(=O)[O-])cc(C)c1Oc1ccc(O)cc1 ZINC000584605891 337371512 /nfs/dbraw/zinc/37/15/12/337371512.db2.gz WPZPKRJWPNDJAY-HNNXBMFYSA-N 0 0 301.342 2.756 10 0 DFAERN O=C(Cc1cccc2nccn21)Nc1cc(F)c(F)c(F)c1 ZINC000584605608 337371556 /nfs/dbraw/zinc/37/15/56/337371556.db2.gz YNNQMXMCKMHAOW-UHFFFAOYSA-N 0 0 305.259 2.933 10 0 DFAERN CNC(=O)c1ccc2cncc(-c3ccc4c(cnn4C)c3)c2n1 ZINC000584616015 337372928 /nfs/dbraw/zinc/37/29/28/337372928.db2.gz QDMGVWHKVHTJPB-UHFFFAOYSA-N 0 0 317.352 2.543 10 0 DFAERN OCc1c(F)cc(OCCCO[C@@H]2CCCCO2)cc1F ZINC000584595708 337374118 /nfs/dbraw/zinc/37/41/18/337374118.db2.gz DCMWBHOYWHWPDN-OAHLLOKOSA-N 0 0 302.317 2.769 10 0 DFAERN C=CC(=O)N[C@H]1CCC[C@H](c2ccc(C(N)=O)c3[nH]ccc32)C1 ZINC000584619623 337374362 /nfs/dbraw/zinc/37/43/62/337374362.db2.gz VOJDSPGXWOOAFB-RYUDHWBXSA-N 0 0 311.385 2.595 10 0 DFAERN CN(C)C1[C@@H](c2ccccc2)S(=O)(=O)[C@@H]1c1ccccc1 ZINC000584635025 337374724 /nfs/dbraw/zinc/37/47/24/337374724.db2.gz IDPZGHWBTUTIRS-IAGOWNOFSA-N 0 0 301.411 2.828 10 0 DFAERN CCc1[nH]c(=O)c(C(=O)N[C@@H](C)CC)cc1Br ZINC000584633282 337377397 /nfs/dbraw/zinc/37/73/97/337377397.db2.gz YWTVEAFCSBFXRW-ZETCQYMHSA-N 0 0 301.184 2.640 10 0 DFAERN CNC(=O)CCNc1nc(-c2ccccc2)nc2[nH]c(C)c(C)c21 ZINC000584656690 337378071 /nfs/dbraw/zinc/37/80/71/337378071.db2.gz IPBKWNGJUCFNFM-UHFFFAOYSA-N 0 0 323.400 2.741 10 0 DFAERN C=CC(=O)N(CC)Cc1ccc(CN(CC)C(=O)C=C)cc1 ZINC000584652119 337380964 /nfs/dbraw/zinc/38/09/64/337380964.db2.gz AQSZWKDTKFZGAZ-UHFFFAOYSA-N 0 0 300.402 2.756 10 0 DFAERN CCOc1ccc(Nc2nc3ccccc3n2CC(N)=O)cc1 ZINC000057351737 521141028 /nfs/dbraw/zinc/14/10/28/521141028.db2.gz PKNSFZALFISVSN-UHFFFAOYSA-N 0 0 310.357 2.664 10 0 DFAERN COC(=O)c1ccccc1OCCN(C(C)=O)c1ccccc1 ZINC000196689931 522287080 /nfs/dbraw/zinc/28/70/80/522287080.db2.gz OJJBRVJFTGWMEN-UHFFFAOYSA-N 0 0 313.353 2.905 10 0 DFAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CCO[C@@H](c2ccccc2)C1 ZINC000328776303 534686605 /nfs/dbraw/zinc/68/66/05/534686605.db2.gz IBTZWBWYWGDMAB-JKSUJKDBSA-N 0 0 316.401 2.876 10 0 DFAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CCO[C@H](c2ccccc2)C1 ZINC000328776299 534687460 /nfs/dbraw/zinc/68/74/60/534687460.db2.gz IBTZWBWYWGDMAB-HOTGVXAUSA-N 0 0 316.401 2.876 10 0 DFAERN Cc1nc(-c2ccccn2)sc1C(=O)N1CCC(=O)[C@@H](C)C1 ZINC000329394087 534865276 /nfs/dbraw/zinc/86/52/76/534865276.db2.gz VAOYEJDBYRWBGP-JTQLQIEISA-N 0 0 315.398 2.565 10 0 DFAERN CCCc1nc(C(=O)N2CCN[C@H](c3cccc(F)c3)C2)co1 ZINC000328660615 528693507 /nfs/dbraw/zinc/69/35/07/528693507.db2.gz VRAJQJUJNGGHBQ-AWEZNQCLSA-N 0 0 317.364 2.553 10 0 DFAERN CC(C)[C@@H]1N(C(=O)Cc2ccc3c[nH]nc3c2)C[C@@]12CCCO2 ZINC000329348028 528806800 /nfs/dbraw/zinc/80/68/00/528806800.db2.gz VUJBXFNKBZBEDP-ROUUACIJSA-N 0 0 313.401 2.521 10 0 DFAERN CCCn1nccc1C1CCN(C(=O)Cc2cncs2)CC1 ZINC000328807437 528886989 /nfs/dbraw/zinc/88/69/89/528886989.db2.gz MCOKKGCORODLSA-UHFFFAOYSA-N 0 0 318.446 2.698 10 0 DFAERN C[S@](=O)Cc1cc(Nc2ncnc(Cl)n2)ccc1Cl ZINC000219093821 398346497 /nfs/dbraw/zinc/34/64/97/398346497.db2.gz LILJWQXNVVWMSZ-IBGZPJMESA-N 0 0 317.201 2.801 10 0 DFAERN Cc1cc([C@H]2CCCN(C(=O)C[C@H]3CCCCNC3=O)C2)[nH]n1 ZINC000328668486 231299501 /nfs/dbraw/zinc/29/95/01/231299501.db2.gz DSFDASMFAFWOPU-KGLIPLIRSA-N 0 0 318.421 2.571 10 0 DFAERN C[C@H]1N(C(=O)C[C@@H]2CCCCC(=O)N2)CCC12CCOCC2 ZINC000328676206 231303244 /nfs/dbraw/zinc/30/32/44/231303244.db2.gz RMSZJNWKACBXRS-KGLIPLIRSA-N 0 0 308.422 2.693 10 0 DFAERN CC(C)Cc1nn2c(I)cnc2s1 ZINC000230289659 398356452 /nfs/dbraw/zinc/35/64/52/398356452.db2.gz SLXMTEJEOZGCLB-UHFFFAOYSA-N 0 0 307.160 2.594 10 0 DFAERN Cc1ccc(S(N)(=O)=O)c(C(F)(F)F)c1C(F)(F)F ZINC000514281547 398357681 /nfs/dbraw/zinc/35/76/81/398357681.db2.gz VJHIRZRZPPNYMD-UHFFFAOYSA-N 0 0 307.215 2.680 10 0 DFAERN COC(=O)CNc1c(Br)cccc1Br ZINC000227836870 398353926 /nfs/dbraw/zinc/35/39/26/398353926.db2.gz XWHIMLAVQJEBGS-UHFFFAOYSA-N 0 0 322.984 2.797 10 0 DFAERN Ic1nsc(CCc2ccco2)n1 ZINC000230110745 398355613 /nfs/dbraw/zinc/35/56/13/398355613.db2.gz IEHWQDBMCBBJBP-UHFFFAOYSA-N 0 0 306.128 2.521 10 0 DFAERN Fc1ccccc1-c1nc(I)ns1 ZINC000230110705 398355618 /nfs/dbraw/zinc/35/56/18/398355618.db2.gz LTPKQBBHQHICDU-UHFFFAOYSA-N 0 0 306.103 2.949 10 0 DFAERN Ic1nsc(COc2ccccc2)n1 ZINC000230110952 398355743 /nfs/dbraw/zinc/35/57/43/398355743.db2.gz MSGTUEWNYDRSAF-UHFFFAOYSA-N 0 0 318.139 2.722 10 0 DFAERN Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)C[C@@H]1CCCCNC1=O ZINC000328769775 231336955 /nfs/dbraw/zinc/33/69/55/231336955.db2.gz IPCBWQWHCOGTPW-UONOGXRCSA-N 0 0 318.421 2.837 10 0 DFAERN NN[C@@H](c1cc(Cl)ccc1I)C1CC1 ZINC000236261669 398361531 /nfs/dbraw/zinc/36/15/31/398361531.db2.gz VDWYDXLPCZUQRR-SNVBAGLBSA-N 0 0 322.577 2.859 10 0 DFAERN C[C@H](c1cnn(C)c1)N(C)C(=O)[C@@H]1CCC(=O)c2ccccc21 ZINC000328815158 231356206 /nfs/dbraw/zinc/35/62/06/231356206.db2.gz OBUJHCFTPZRFHT-MLGOLLRUSA-N 0 0 311.385 2.700 10 0 DFAERN c1csc([C@@H]2CN(Cc3nc4cccnc4s3)CCO2)n1 ZINC000328898629 231380113 /nfs/dbraw/zinc/38/01/13/231380113.db2.gz WTEFBKPOULECNW-NSHDSACASA-N 0 0 318.427 2.721 10 0 DFAERN O=S(=O)(c1ccsc1)N1CCC[C@H](c2nccs2)C1 ZINC000329035163 231422640 /nfs/dbraw/zinc/42/26/40/231422640.db2.gz YKNDQDPYFSGHRG-JTQLQIEISA-N 0 0 314.457 2.773 10 0 DFAERN CCOC(=O)Cc1cc(I)ccc1C ZINC000238258258 398377527 /nfs/dbraw/zinc/37/75/27/398377527.db2.gz BDBLJAQQTRPZAV-UHFFFAOYSA-N 0 0 304.127 2.705 10 0 DFAERN COc1c(I)cncc1OC(F)(F)F ZINC000238419080 398377611 /nfs/dbraw/zinc/37/76/11/398377611.db2.gz AGDLNPPGPZYJEI-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN O=C(OCc1cccc(Cl)c1)c1ccc(-c2nn[nH]n2)cc1 ZINC000090494193 185298994 /nfs/dbraw/zinc/29/89/94/185298994.db2.gz VXJCQROFEVWCPT-UHFFFAOYSA-N 0 0 314.732 2.877 10 0 DFAERN COc1cccc2cc(/C(C)=C/C(=O)N3CCOCC3)oc21 ZINC000090554979 185303288 /nfs/dbraw/zinc/30/32/88/185303288.db2.gz NFPTUKOHUYWURA-ZRDIBKRKSA-N 0 0 301.342 2.704 10 0 DFAERN CC(C)(C)OC(=O)NC1(C)CCN(c2cccnc2N)CC1 ZINC000584907032 398431483 /nfs/dbraw/zinc/43/14/83/398431483.db2.gz XLWBGDBBPJQWNM-UHFFFAOYSA-N 0 0 306.410 2.547 10 0 DFAERN CCCN1C(=O)C[C@@H](Nc2ccc(Cl)c(Cl)c2)C1=O ZINC000036851309 190663718 /nfs/dbraw/zinc/66/37/18/190663718.db2.gz IVLCCTAEXAHOBP-LLVKDONJSA-N 0 0 301.173 2.943 10 0 DFAERN CN(Cc1cccc2[nH]ccc21)C(=O)c1cn2c(n1)CCCC2 ZINC000328722403 529996347 /nfs/dbraw/zinc/99/63/47/529996347.db2.gz RXPNHEWVJWJFNB-UHFFFAOYSA-N 0 0 308.385 2.973 10 0 DFAERN C[C@H](O)c1cc(Br)ccc1OCc1nccn1C ZINC000052068202 190682208 /nfs/dbraw/zinc/68/22/08/190682208.db2.gz IESNNVAQYWJORZ-VIFPVBQESA-N 0 0 311.179 2.815 10 0 DFAERN Nc1c(I)ccc(F)c1OC(F)(F)F ZINC000306575536 398508589 /nfs/dbraw/zinc/50/85/89/398508589.db2.gz JKGIGFUZFLTBCN-UHFFFAOYSA-N 0 0 321.011 2.911 10 0 DFAERN Cc1cc(C)nc(-c2nnc(I)s2)c1 ZINC000306542316 398509000 /nfs/dbraw/zinc/50/90/00/398509000.db2.gz QMXGCCGXLOFOFO-UHFFFAOYSA-N 0 0 317.155 2.822 10 0 DFAERN Brc1nnc(-c2ncncc2Br)s1 ZINC000307271586 398510890 /nfs/dbraw/zinc/51/08/90/398510890.db2.gz NPZXVOXOQFPVMH-UHFFFAOYSA-N 0 0 321.985 2.520 10 0 DFAERN O=C(Cc1ncc[nH]1)c1sccc1I ZINC000307477554 398511505 /nfs/dbraw/zinc/51/15/05/398511505.db2.gz MGVKMTQSWQDMEH-UHFFFAOYSA-N 0 0 318.139 2.501 10 0 DFAERN COC(=O)c1cncc(OC(F)(F)F)c1Br ZINC000309181263 398513645 /nfs/dbraw/zinc/51/36/45/398513645.db2.gz DHNRVIRQXFTSEX-UHFFFAOYSA-N 0 0 300.030 2.529 10 0 DFAERN O=C(CSc1nc(O)cs1)Nc1ccc(Cl)cc1 ZINC000033688011 398546494 /nfs/dbraw/zinc/54/64/94/398546494.db2.gz ZWGLBDBVQQVKRL-UHFFFAOYSA-N 0 0 300.792 2.641 10 0 DFAERN CCCn1c(=O)oc(=O)c2cc(Br)cc(Cl)c21 ZINC000033494425 398545263 /nfs/dbraw/zinc/54/52/63/398545263.db2.gz WDGLLMXQGMRKJL-UHFFFAOYSA-N 0 0 318.554 2.781 10 0 DFAERN COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2N)cc1 ZINC000034955750 398549442 /nfs/dbraw/zinc/54/94/42/398549442.db2.gz CEGXOAPCPCOQBT-UHFFFAOYSA-N 0 0 312.778 2.732 10 0 DFAERN NC(=O)C[S@](=O)Cc1cccc(-c2cccc(Cl)c2)c1 ZINC000035787751 398552236 /nfs/dbraw/zinc/55/22/36/398552236.db2.gz XYPLLOQTBFDCBP-FQEVSTJZSA-N 0 0 307.802 2.741 10 0 DFAERN Nc1ccc(F)cc1C(=O)Nc1ccc(Br)cn1 ZINC000036882916 398554162 /nfs/dbraw/zinc/55/41/62/398554162.db2.gz NSLFGXKNHLAQAG-UHFFFAOYSA-N 0 0 310.126 2.818 10 0 DFAERN O=C(c1ccc(I)cc1)[C@@H]1CCOC1 ZINC000040941701 398563929 /nfs/dbraw/zinc/56/39/29/398563929.db2.gz MVFDHWKNMKAGED-SECBINFHSA-N 0 0 302.111 2.510 10 0 DFAERN Cc1ccc(-c2cc3c(N4CCC[C@@H](O)C4)nccn3n2)cc1 ZINC000070459433 190898243 /nfs/dbraw/zinc/89/82/43/190898243.db2.gz DLUMQWWPXGKQRB-OAHLLOKOSA-N 0 0 308.385 2.666 10 0 DFAERN O=c1[nH]c2ccsc2c(=O)n1Cc1ccc(F)c(Cl)c1 ZINC000070460490 190898858 /nfs/dbraw/zinc/89/88/58/190898858.db2.gz YMPOEDMLCFWKMI-UHFFFAOYSA-N 0 0 310.737 2.592 10 0 DFAERN Cc1cccc([C@H](O)CN2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000070459577 398595170 /nfs/dbraw/zinc/59/51/70/398595170.db2.gz KEZPLGAIWKUPGL-MRXNPFEDSA-N 0 0 320.433 2.581 10 0 DFAERN COC(=O)[C@@H](NC(=O)c1c[nH]c2ccccc21)c1ccccc1 ZINC000071846953 191031226 /nfs/dbraw/zinc/03/12/26/191031226.db2.gz SXYJKEJCLZUOAM-INIZCTEOSA-N 0 0 308.337 2.812 10 0 DFAERN CCOC(=O)N1CCc2nc(NC(=O)C3CCCC3)sc2C1 ZINC000044342509 398641266 /nfs/dbraw/zinc/64/12/66/398641266.db2.gz WOLGODHMHUXRCJ-UHFFFAOYSA-N 0 0 323.418 2.786 10 0 DFAERN Cc1ccc(=O)n([C@H](C)C(=O)Nc2cc(Cl)ccc2C)n1 ZINC000044394905 398642754 /nfs/dbraw/zinc/64/27/54/398642754.db2.gz VRWBBEXKEYZILP-LLVKDONJSA-N 0 0 305.765 2.713 10 0 DFAERN Cc1ccc(C)c(CC(=O)Nc2cccc(C(=O)N(C)C)n2)c1 ZINC000072295004 191110576 /nfs/dbraw/zinc/11/05/76/191110576.db2.gz DVHZESRBKZXATG-UHFFFAOYSA-N 0 0 311.385 2.581 10 0 DFAERN Cc1ccc(NC(=O)C2CCN(C(=O)NC3CC3)CC2)cc1 ZINC000044457942 398644499 /nfs/dbraw/zinc/64/44/99/398644499.db2.gz ARICEMDBWYYHMR-UHFFFAOYSA-N 0 0 301.390 2.518 10 0 DFAERN COC(=O)c1ccc2occ(I)c2c1 ZINC000096320814 398659394 /nfs/dbraw/zinc/65/93/94/398659394.db2.gz PNNVXFQLOZOOOB-UHFFFAOYSA-N 0 0 302.067 2.824 10 0 DFAERN Cc1nc2nc(C)c3c(ccn(C4CCCCCC4)c3=O)n2n1 ZINC000072449416 191169905 /nfs/dbraw/zinc/16/99/05/191169905.db2.gz GSGFPOCMKROTNX-UHFFFAOYSA-N 0 0 311.389 2.951 10 0 DFAERN CCc1nc2nnc(-c3ccnc(-c4ccccc4)n3)c(C)n2n1 ZINC000072452438 191171957 /nfs/dbraw/zinc/17/19/57/191171957.db2.gz KZVNWCXCNSWLEQ-UHFFFAOYSA-N 0 0 317.356 2.514 10 0 DFAERN CCC(=O)Oc1sc(=NCCc2ccccc2)n(C)c1C ZINC000000162684 180712321 /nfs/dbraw/zinc/71/23/21/180712321.db2.gz CAISBBBQANHCSW-UHFFFAOYSA-O 0 0 305.423 2.851 10 0 DFAERN CCc1cc(C#N)c(I)cc1C(=O)OC ZINC000396163801 398680003 /nfs/dbraw/zinc/68/00/03/398680003.db2.gz RYSHZNAZCOHSBB-UHFFFAOYSA-N 0 0 315.110 2.512 10 0 DFAERN CCc1cc(C(=O)OC)cc(C#N)c1I ZINC000396159029 398680007 /nfs/dbraw/zinc/68/00/07/398680007.db2.gz LJWVTMNHWMNZMU-UHFFFAOYSA-N 0 0 315.110 2.512 10 0 DFAERN CCc1cc(C#N)cc(I)c1C(=O)OC ZINC000396167698 398680028 /nfs/dbraw/zinc/68/00/28/398680028.db2.gz YAPQZKXMIQYKMZ-UHFFFAOYSA-N 0 0 315.110 2.512 10 0 DFAERN CC[C@@H](C)OC(=O)[C@@H](C)n1cnc2sc(C)c(C)c2c1=O ZINC000001972737 180904178 /nfs/dbraw/zinc/90/41/78/180904178.db2.gz UZAGWCKRIQFTPF-PSASIEDQSA-N 0 0 308.403 2.978 10 0 DFAERN CC[C@]1(O)CCOC2(CCN(C(=O)c3ccc(C)cc3)CC2)C1 ZINC000409419892 398696413 /nfs/dbraw/zinc/69/64/13/398696413.db2.gz JHOQILSAAIWFNV-SFHVURJKSA-N 0 0 317.429 2.921 10 0 DFAERN NC(=O)C[S@@](=O)Cc1ccccc1-c1cccc(Cl)c1 ZINC000073310677 191304102 /nfs/dbraw/zinc/30/41/02/191304102.db2.gz DQOBZFILTLTMKJ-HXUWFJFHSA-N 0 0 307.802 2.741 10 0 DFAERN O=C(c1ccccc1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000004719581 181141820 /nfs/dbraw/zinc/14/18/20/181141820.db2.gz FOXHUUMGHNNOEB-MRXNPFEDSA-N 0 0 315.394 2.521 10 0 DFAERN CCOC(=O)CC[NH+]1CCN(c2cccc3sccc32)CC1 ZINC000113507589 398740259 /nfs/dbraw/zinc/74/02/59/398740259.db2.gz YNVQXQFOVBSZER-UHFFFAOYSA-N 0 0 318.442 2.977 10 0 DFAERN O=c1[nH]c2ccc(Cl)cc2c(=O)n1CCCc1ccccc1 ZINC000073658253 191337852 /nfs/dbraw/zinc/33/78/52/191337852.db2.gz IGMQWHCCRLSPRV-UHFFFAOYSA-N 0 0 314.772 2.976 10 0 DFAERN C[C@H](c1ccccc1)n1c(=O)[nH]c2ccc(Cl)cc2c1=O ZINC000073658219 191337979 /nfs/dbraw/zinc/33/79/79/191337979.db2.gz KFPICRLXQQNHGC-SNVBAGLBSA-N 0 0 300.745 2.953 10 0 DFAERN O=c1[nH]nc2cc(-c3ccccn3)nc(-c3cccc(Cl)c3)n21 ZINC000073685985 191341903 /nfs/dbraw/zinc/34/19/03/191341903.db2.gz ANNHWJHSWDHTQT-UHFFFAOYSA-N 0 0 323.743 2.800 10 0 DFAERN COC(=O)CNc1nc(Cl)nc2c(-c3ccccc3)c[nH]c21 ZINC000073735864 191349565 /nfs/dbraw/zinc/34/95/65/191349565.db2.gz FYVLYLDHACJCBG-UHFFFAOYSA-N 0 0 316.748 2.863 10 0 DFAERN CCCC(=O)N1CCN(c2nc3ccc(OC)cc3s2)CC1 ZINC000005181137 181213804 /nfs/dbraw/zinc/21/38/04/181213804.db2.gz ITJWRLXNRBKJRG-UHFFFAOYSA-N 0 0 319.430 2.754 10 0 DFAERN O=Cc1c(SCC(=O)Nc2ccccc2)nc2sccn12 ZINC000005238192 181220523 /nfs/dbraw/zinc/22/05/23/181220523.db2.gz OUYIGZSDFPSSBW-UHFFFAOYSA-N 0 0 317.395 2.939 10 0 DFAERN Cc1ccc(C)c(NC(=O)[C@H](C)Sc2nc(C)cc(=O)[nH]2)c1 ZINC000005238095 181220729 /nfs/dbraw/zinc/22/07/29/181220729.db2.gz SARDQACVYLEKDY-LBPRGKRZSA-N 0 0 317.414 2.814 10 0 DFAERN Cc1ccc(C)c(NC(=O)Cn2nc(-c3ccco3)ccc2=O)c1 ZINC000005375942 181236101 /nfs/dbraw/zinc/23/61/01/181236101.db2.gz WSOOKGOFWWDJJR-UHFFFAOYSA-N 0 0 323.352 2.759 10 0 DFAERN COC(=O)c1sc(NC(=O)C(C)(C)C)c(C(=O)OC)c1C ZINC000005531440 181254532 /nfs/dbraw/zinc/25/45/32/181254532.db2.gz MBCDSQUMNVMQGD-UHFFFAOYSA-N 0 0 313.375 2.614 10 0 DFAERN COCCNC(=S)NC(c1ccccc1)c1ccccc1 ZINC000005669813 181269389 /nfs/dbraw/zinc/26/93/89/181269389.db2.gz UOOBGTYUQYPXRO-UHFFFAOYSA-N 0 0 300.427 2.887 10 0 DFAERN CC(C)(C)OC(=O)N1CCc2sc(N3CCOCC3)cc2C1 ZINC000118743091 398772417 /nfs/dbraw/zinc/77/24/17/398772417.db2.gz MLJNJGGPQIZXNU-UHFFFAOYSA-N 0 0 324.446 2.878 10 0 DFAERN OCCCCCOc1ccc(I)cc1 ZINC000051020344 398816041 /nfs/dbraw/zinc/81/60/41/398816041.db2.gz CFWLSHZFOAGWNZ-UHFFFAOYSA-N 0 0 306.143 2.833 10 0 DFAERN C[C@@H](NN)c1cc(Br)c(Br)s1 ZINC000127228360 398819548 /nfs/dbraw/zinc/81/95/48/398819548.db2.gz MANDJCOSLFAWNO-GSVOUGTGSA-N 0 0 300.019 2.797 10 0 DFAERN Brc1cnc([C@H]2NCCS2)c(Br)c1 ZINC000130050132 398841655 /nfs/dbraw/zinc/84/16/55/398841655.db2.gz VRJNTWHNRYAQQO-QMMMGPOBSA-N 0 0 324.041 2.942 10 0 DFAERN CC(C)(C)[C@H](NN)c1ccc(I)cc1 ZINC000132822472 398858259 /nfs/dbraw/zinc/85/82/59/398858259.db2.gz YMYYNZWYJMRCIP-SNVBAGLBSA-N 0 0 304.175 2.842 10 0 DFAERN CN(C)C(=O)C[S@@](=O)Cc1cccc2c1-c1ccccc1C2 ZINC000137053772 398875667 /nfs/dbraw/zinc/87/56/67/398875667.db2.gz VWSZYWMJQQGNAC-JOCHJYFZSA-N 0 0 313.422 2.595 10 0 DFAERN COc1cc(OC)cc([C@@H](O)c2ccc3c(c2)nc(C)n3C)c1 ZINC000141704833 398896742 /nfs/dbraw/zinc/89/67/42/398896742.db2.gz ZZIYHPBMDNWTNO-SFHVURJKSA-N 0 0 312.369 2.981 10 0 DFAERN CSc1nccc(C(=O)c2cnc(Cl)nc2Cl)n1 ZINC000143467859 398902295 /nfs/dbraw/zinc/90/22/95/398902295.db2.gz KHJQBFHMXWGBJD-UHFFFAOYSA-N 0 0 301.158 2.526 10 0 DFAERN CS(=O)(=O)c1ccc(NCC2CC2)c(Br)c1 ZINC000146479755 398910357 /nfs/dbraw/zinc/91/03/57/398910357.db2.gz MPOLBIZMZSSQEI-UHFFFAOYSA-N 0 0 304.209 2.675 10 0 DFAERN CCc1coc(NC(=O)NC[C@]2(C)OCCc3sccc32)n1 ZINC000417085606 295996565 /nfs/dbraw/zinc/99/65/65/295996565.db2.gz BTJRLSRYZAJYHP-HNNXBMFYSA-N 0 0 321.402 2.908 10 0 DFAERN Cc1ccncc1N1CCN(c2ccc3c(cnn3C)c2)C1=O ZINC000148347904 398915260 /nfs/dbraw/zinc/91/52/60/398915260.db2.gz IFZKKZHWFGSWMX-UHFFFAOYSA-N 0 0 307.357 2.723 10 0 DFAERN COc1cc(OC)cc([C@H](O)c2ccc3c(c2)OCCO3)c1 ZINC000148716810 398916001 /nfs/dbraw/zinc/91/60/01/398916001.db2.gz XYIKCZRGJPMQSY-QGZVFWFLSA-N 0 0 302.326 2.557 10 0 DFAERN COc1cc(OC)cc([C@H](O)c2ccc3c(c2)OCCCO3)c1 ZINC000149430845 398917323 /nfs/dbraw/zinc/91/73/23/398917323.db2.gz QRQWFZCQLSUCHU-GOSISDBHSA-N 0 0 316.353 2.947 10 0 DFAERN CCOC(=O)c1nc2c(s1)C(=O)N(c1ccc(F)cc1)CC2 ZINC000148902906 398916751 /nfs/dbraw/zinc/91/67/51/398916751.db2.gz UAKKWKUGMTVCHT-UHFFFAOYSA-N 0 0 320.345 2.662 10 0 DFAERN FC(F)(F)c1nnc(SCc2nnc(C3CC3)[nH]2)s1 ZINC000188215376 200210077 /nfs/dbraw/zinc/21/00/77/200210077.db2.gz ZPMWXAMKVYGVIZ-UHFFFAOYSA-N 0 0 307.326 2.845 10 0 DFAERN Cc1noc(C)c1C(=O)N(C)Cc1cncc(Br)c1 ZINC000150180199 398920152 /nfs/dbraw/zinc/92/01/52/398920152.db2.gz REOPIFRCWOPPAB-UHFFFAOYSA-N 0 0 324.178 2.721 10 0 DFAERN O=C(N[C@@H]1CCC[C@@H](C(F)(F)F)C1)c1cnn2ccncc12 ZINC000188529816 200262067 /nfs/dbraw/zinc/26/20/67/200262067.db2.gz VANOZTVVKMWIMV-NXEZZACHSA-N 0 0 312.295 2.580 10 0 DFAERN CCOC(=O)c1cc(-c2ccccn2)[n+]([O-])c(-c2ccccn2)c1 ZINC000238809148 202451081 /nfs/dbraw/zinc/45/10/81/202451081.db2.gz KQVLBJKGUXFQJU-UHFFFAOYSA-N 0 0 321.336 2.621 10 0 DFAERN CC(C)Oc1ccc(CN2c3ccccc3C(=O)NCC2=O)cc1 ZINC000005977172 181302704 /nfs/dbraw/zinc/30/27/04/181302704.db2.gz RAARCBUZFZYBIC-UHFFFAOYSA-N 0 0 324.380 2.750 10 0 DFAERN COC(=O)c1[nH]cc(-c2ccc(Cl)cc2)c1N1CCOCC1 ZINC000005997447 181304226 /nfs/dbraw/zinc/30/42/26/181304226.db2.gz JABTZFPCSIXMOO-UHFFFAOYSA-N 0 0 320.776 2.958 10 0 DFAERN Cc1ccc(F)cc1-c1nc(I)no1 ZINC000158627804 398959299 /nfs/dbraw/zinc/95/92/99/398959299.db2.gz MBLZTGMHDMGLJB-UHFFFAOYSA-N 0 0 304.062 2.789 10 0 DFAERN Cc1cc(C)cc(-c2nc(I)no2)c1 ZINC000158613453 398958375 /nfs/dbraw/zinc/95/83/75/398958375.db2.gz KNMCYAZULHLYNE-UHFFFAOYSA-N 0 0 300.099 2.958 10 0 DFAERN CCN(C(=S)NC(=O)COc1ccccc1)c1ccccc1 ZINC000006311626 181328601 /nfs/dbraw/zinc/32/86/01/181328601.db2.gz DLFYMLPCAPLGOG-UHFFFAOYSA-N 0 0 314.410 2.993 10 0 DFAERN CC(C)c1csc(CNC(=O)C[C@@H](C)N2CCCCC2=O)n1 ZINC000193567995 201077553 /nfs/dbraw/zinc/07/75/53/201077553.db2.gz NOBUEVHLCSQRQS-GFCCVEGCSA-N 0 0 323.462 2.674 10 0 DFAERN C[C@]1(CNC(=O)c2cnn3ccncc23)CCCc2ccccc21 ZINC000193752447 201117239 /nfs/dbraw/zinc/11/72/39/201117239.db2.gz OIUGSTAVZDEXDS-LJQANCHMSA-N 0 0 320.396 2.753 10 0 DFAERN C[C@@H]1CCc2nc(NC(=O)NC[C@@H]3CCCOC3)sc2C1 ZINC000056565450 398980453 /nfs/dbraw/zinc/98/04/53/398980453.db2.gz CXRAZAZWWZGASW-MNOVXSKESA-N 0 0 309.435 2.816 10 0 DFAERN Cc1ccccc1OCCCn1c2ccccc2c(=O)oc1=O ZINC000006451791 181341959 /nfs/dbraw/zinc/34/19/59/181341959.db2.gz LJRAGUZTFLOKCW-UHFFFAOYSA-N 0 0 311.337 2.732 10 0 DFAERN COc1cc(C(C)=O)cc(I)c1OC ZINC000166540649 398993465 /nfs/dbraw/zinc/99/34/65/398993465.db2.gz YOPXUCXGWIDAHZ-UHFFFAOYSA-N 0 0 306.099 2.511 10 0 DFAERN Cc1cccc(-c2nsc(I)n2)n1 ZINC000166094606 398993951 /nfs/dbraw/zinc/99/39/51/398993951.db2.gz WWYICKOQELAHJJ-UHFFFAOYSA-N 0 0 303.128 2.513 10 0 DFAERN [NH3+][C@H](c1csc(I)c1)C1=CCCO1 ZINC000168412250 398996300 /nfs/dbraw/zinc/99/63/00/398996300.db2.gz UDNXVTBYSYEHKY-SECBINFHSA-N 0 0 307.156 2.657 10 0 DFAERN CC[NH+](CC)[C@@H](CC(=O)Nc1cccc(Cl)c1C)C(=O)[O-] ZINC000006594114 181359573 /nfs/dbraw/zinc/35/95/73/181359573.db2.gz RLNVZZPAJTUGON-ZDUSSCGKSA-N 0 0 312.797 2.772 10 0 DFAERN O=C(NC[C@H]1CCCC1=O)[C@@H]1CCCO[C@@H]1c1ccccc1 ZINC000248777826 202762984 /nfs/dbraw/zinc/76/29/84/202762984.db2.gz POCXOTPIHDXVII-BFYDXBDKSA-N 0 0 301.386 2.640 10 0 DFAERN CN(C)C(=O)CC1(CC(=O)Nc2ccc(O)cc2)CCCC1 ZINC000006711676 181376185 /nfs/dbraw/zinc/37/61/85/181376185.db2.gz VADFFHKGBXFIBO-UHFFFAOYSA-N 0 0 304.390 2.760 10 0 DFAERN CCCCNC(=O)c1ccc2c(c1)NC(=O)[C@H](CC(C)C)N2 ZINC000006785379 181388495 /nfs/dbraw/zinc/38/84/95/181388495.db2.gz IBUXADLCKGRNJR-HNNXBMFYSA-N 0 0 303.406 2.995 10 0 DFAERN Cc1cc(Cl)ccc1O[C@H](C)C(=O)N(C)CC1CC(O)C1 ZINC000091462003 193059818 /nfs/dbraw/zinc/05/98/18/193059818.db2.gz AISOYDDYHZFFIB-LKSINWNRSA-N 0 0 311.809 2.645 10 0 DFAERN C[C@H]1Cc2nc3c(cnn3-c3ccccc3F)c(N)c2C(=O)C1 ZINC000618256470 399054135 /nfs/dbraw/zinc/05/41/35/399054135.db2.gz JACGZUTZRIKGBM-VIFPVBQESA-N 0 0 310.332 2.907 10 0 DFAERN O=C(NCCn1ccnc1)N1CCC[C@H]1/C=C\c1cccs1 ZINC000606441040 399070168 /nfs/dbraw/zinc/07/01/68/399070168.db2.gz ALAFHFPLYIPDCC-GXMNPTEKSA-N 0 0 316.430 2.832 10 0 DFAERN O=C(NC[C@@]1(O)C=CCCC1)c1ccc(OC(F)(F)F)cc1 ZINC000606440868 399070503 /nfs/dbraw/zinc/07/05/03/399070503.db2.gz XUBDEKPTDDNQTC-CQSZACIVSA-N 0 0 315.291 2.786 10 0 DFAERN Cc1ccc(C)c(NC(=O)[C@@H](C)Sc2nccc(=O)[nH]2)c1 ZINC000007058122 181435623 /nfs/dbraw/zinc/43/56/23/181435623.db2.gz FQZKPWDCHSOTQL-LLVKDONJSA-N 0 0 303.387 2.506 10 0 DFAERN CCn1cc([C@H](C)NC(=O)N2C[C@]3(CCCO3)[C@@H]2C(C)C)cn1 ZINC000334070266 284061926 /nfs/dbraw/zinc/06/19/26/284061926.db2.gz GSMGMJYHKRHKPB-JLJPHGGASA-N 0 0 320.437 2.563 10 0 DFAERN COCOCc1cc(OCOC)c(OC)cc1Br ZINC000060289547 399121185 /nfs/dbraw/zinc/12/11/85/399121185.db2.gz GGYHPASBRATZQH-UHFFFAOYSA-N 0 0 321.167 2.561 10 0 DFAERN CC(C)(C)OC(=O)N1CCC([S@](=O)Cc2ccncc2)CC1 ZINC000095083688 193418815 /nfs/dbraw/zinc/41/88/15/193418815.db2.gz FIEITSYOBBIAHG-QFIPXVFZSA-N 0 0 324.446 2.730 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1C[S@@](=O)Cc1ccncc1 ZINC000095086129 193419421 /nfs/dbraw/zinc/41/94/21/193419421.db2.gz NRMRQVREJJJRIQ-JLCFBVMHSA-N 0 0 324.446 2.730 10 0 DFAERN CC(C)(C)OC(=O)N1CCCC[C@H]1C[S@](=O)c1ccccn1 ZINC000095086791 193419902 /nfs/dbraw/zinc/41/99/02/193419902.db2.gz ROBBPSZDNSHDBL-WHEQGISXSA-N 0 0 324.446 2.979 10 0 DFAERN C[C@H](O[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1cnccn1 ZINC000095089281 193421617 /nfs/dbraw/zinc/42/16/17/193421617.db2.gz APBQHJDXRUTPFQ-QWHCGFSZSA-N 0 0 307.394 2.954 10 0 DFAERN C[C@@H]1CN(CC(=O)c2cccs2)CCN1C(=O)OC(C)(C)C ZINC000095090611 193422553 /nfs/dbraw/zinc/42/25/53/193422553.db2.gz XUEDOOITUXFJOK-GFCCVEGCSA-N 0 0 324.446 2.872 10 0 DFAERN O=S(=O)(c1ccccc1)n1ccc2cc(-c3cc[nH]n3)cnc21 ZINC000095936867 193450689 /nfs/dbraw/zinc/45/06/89/193450689.db2.gz YYAJGKHAZWFZLT-UHFFFAOYSA-N 0 0 324.365 2.663 10 0 DFAERN COC(=O)c1cc(OC(C)=O)c2c(c1)c(OC)cc(C)c2OC ZINC000095937537 193451164 /nfs/dbraw/zinc/45/11/64/193451164.db2.gz BCLKIXXTJNFHEY-UHFFFAOYSA-N 0 0 318.325 2.877 10 0 DFAERN Cc1c(C(=O)N2CC[C@@H]3CCC[C@@H]32)cccc1N1CCNC1=O ZINC000330248314 291509465 /nfs/dbraw/zinc/50/94/65/291509465.db2.gz MEIRIWJITIFJHU-BBRMVZONSA-N 0 0 313.401 2.744 10 0 DFAERN CN(Cc1ccccc1)C(=S)NC(=O)c1ccccc1F ZINC000008562005 181564430 /nfs/dbraw/zinc/56/44/30/181564430.db2.gz JQHOXOGOWJYTFI-UHFFFAOYSA-N 0 0 302.374 2.972 10 0 DFAERN Cc1ccc2c(c1)c(=O)oc(=O)n2CCOc1ccccc1C ZINC000008731243 181580112 /nfs/dbraw/zinc/58/01/12/181580112.db2.gz QGUVTNJDNYMBAP-UHFFFAOYSA-N 0 0 311.337 2.651 10 0 DFAERN COC(=O)c1ccc2nc(NC(=O)c3cc(C)on3)sc2c1 ZINC000009204456 181606793 /nfs/dbraw/zinc/60/67/93/181606793.db2.gz OAIMTCRXMURSJG-UHFFFAOYSA-N 0 0 317.326 2.632 10 0 DFAERN C[C@H]1CCc2c(sc(N)c2C(=O)NCc2ccccn2)C1 ZINC000009239759 181610067 /nfs/dbraw/zinc/61/00/67/181610067.db2.gz FKPXIMOYMFTYSS-JTQLQIEISA-N 0 0 301.415 2.780 10 0 DFAERN CNC(=O)[C@H]1CCCc2sc(NC(=O)c3ccccc3)nc21 ZINC000009071369 181601197 /nfs/dbraw/zinc/60/11/97/181601197.db2.gz MQUPSIRTOTVYBE-NSHDSACASA-N 0 0 315.398 2.561 10 0 DFAERN CCNC(=O)Cc1csc(NC(=O)c2ccc(Cl)cc2)n1 ZINC000009819269 181641378 /nfs/dbraw/zinc/64/13/78/181641378.db2.gz BTTYETROMBDVKL-UHFFFAOYSA-N 0 0 323.805 2.727 10 0 DFAERN COC(=O)c1ccc(C(=O)NC(=S)Nc2ccccc2)cc1 ZINC000010012514 181653529 /nfs/dbraw/zinc/65/35/29/181653529.db2.gz XBVUOQSPTHASRL-UHFFFAOYSA-N 0 0 314.366 2.600 10 0 DFAERN Cc1cc(C(=O)/N=c2/sc3c(c(C)ccc3C)n2C)on1 ZINC000012634251 181784766 /nfs/dbraw/zinc/78/47/66/181784766.db2.gz CIMJULHTZOMYKK-FOCLMDBBSA-N 0 0 301.371 2.894 10 0 DFAERN Cc1ccc([C@@H](C)NS(=O)(=O)c2cccc([C@H](C)O)c2)o1 ZINC000012869126 181805484 /nfs/dbraw/zinc/80/54/84/181805484.db2.gz JUHJOSPJXJBBCV-NEPJUHHUSA-N 0 0 309.387 2.681 10 0 DFAERN O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCCC1 ZINC000013491619 181856046 /nfs/dbraw/zinc/85/60/46/181856046.db2.gz HDRSLHFTJYMQIL-KRWDZBQOSA-N 0 0 314.429 2.623 10 0 DFAERN COc1ccc(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1 ZINC000013715767 181882487 /nfs/dbraw/zinc/88/24/87/181882487.db2.gz LNVBLZBRZMFYAJ-UHFFFAOYSA-N 0 0 324.380 2.769 10 0 DFAERN O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1ccc2c(c1)CCCC2 ZINC000014141462 181930225 /nfs/dbraw/zinc/93/02/25/181930225.db2.gz ZPZZYXDGMVQEBN-IAGOWNOFSA-N 0 0 323.392 2.699 10 0 DFAERN COCC1(C(=O)NCc2cccc(C(F)(F)F)c2F)CC1 ZINC000097259290 193700940 /nfs/dbraw/zinc/70/09/40/193700940.db2.gz MLOVHPIPQHNDEB-UHFFFAOYSA-N 0 0 305.271 2.887 10 0 DFAERN CCC(C)(C)NC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2C)C1 ZINC000015466307 182004272 /nfs/dbraw/zinc/00/42/72/182004272.db2.gz RCJPFJCYBMAVPR-CQSZACIVSA-N 0 0 302.418 2.961 10 0 DFAERN COc1ccc(OC)c(C2OCCCO2)c1Br ZINC000215399190 399205991 /nfs/dbraw/zinc/20/59/91/399205991.db2.gz IHWOWDOUIVCWJL-UHFFFAOYSA-N 0 0 303.152 2.902 10 0 DFAERN Cc1cccc(N2C[C@@H](C(=O)N3C[C@H](C)C[C@H](C)C3)CC2=O)c1 ZINC000018030190 182090726 /nfs/dbraw/zinc/09/07/26/182090726.db2.gz VEDAZQNKMWYQRV-XHSDSOJGSA-N 0 0 314.429 2.852 10 0 DFAERN C[C@H](Oc1ccccc1-c1cccc(-c2cc[nH]n2)c1)C(N)=O ZINC000019595527 182133252 /nfs/dbraw/zinc/13/32/52/182133252.db2.gz JVURHGWNNSJVAC-LBPRGKRZSA-N 0 0 307.353 2.996 10 0 DFAERN Cc1ccc(S(=O)(=O)Nc2ccc(CCO)cc2)c(C)c1 ZINC000019781517 182147864 /nfs/dbraw/zinc/14/78/64/182147864.db2.gz RTCDSCCWAAVYPX-UHFFFAOYSA-N 0 0 305.399 2.639 10 0 DFAERN NC(=O)c1ccc(Oc2ccc(Br)cc2N)cc1 ZINC000019845880 182156367 /nfs/dbraw/zinc/15/63/67/182156367.db2.gz KTHZZOAZXJEVCM-UHFFFAOYSA-N 0 0 307.147 2.923 10 0 DFAERN NC(=S)c1cccc(NC(=O)COc2ccc(Cl)cc2)c1 ZINC000019981146 182173123 /nfs/dbraw/zinc/17/31/23/182173123.db2.gz SSNBKUBQUVNBLE-UHFFFAOYSA-N 0 0 320.801 2.992 10 0 DFAERN CC[C@@H](C)OC(=O)Cn1c(C)nc2sc(C)c(C)c2c1=O ZINC000019991080 182174715 /nfs/dbraw/zinc/17/47/15/182174715.db2.gz MWBXHUYORRAHDI-MRVPVSSYSA-N 0 0 308.403 2.725 10 0 DFAERN CCCCCC(=O)Nc1cccc(NC(=O)CC(=O)OC)c1 ZINC000020114217 182188384 /nfs/dbraw/zinc/18/83/84/182188384.db2.gz MXDLPYNAWWSADM-UHFFFAOYSA-N 0 0 306.362 2.707 10 0 DFAERN COc1ccc(NS(=O)(=O)c2ccccc2N)cc1Cl ZINC000020061394 182184625 /nfs/dbraw/zinc/18/46/25/182184625.db2.gz JGXGVZITAWOPLJ-UHFFFAOYSA-N 0 0 312.778 2.732 10 0 DFAERN Nc1cccc2c1C(=O)N(c1cccc(Br)c1)C2=O ZINC000020244145 182200497 /nfs/dbraw/zinc/20/04/97/182200497.db2.gz VNXALAADNZXGTH-UHFFFAOYSA-N 0 0 317.142 2.832 10 0 DFAERN COc1cccc(C(=O)N[C@H](C)C(=O)Nc2ccccc2F)c1 ZINC000020280279 182203032 /nfs/dbraw/zinc/20/30/32/182203032.db2.gz JAIBGSBXVDYJRY-LLVKDONJSA-N 0 0 316.332 2.591 10 0 DFAERN CCNC(=O)NC(=O)[C@@H](C)Nc1ccc(Cl)cc1Cl ZINC000020307811 182205151 /nfs/dbraw/zinc/20/51/51/182205151.db2.gz XSKUVTYUNQPWEP-SSDOTTSWSA-N 0 0 304.177 2.640 10 0 DFAERN O=C(C[NH+]1CCCCCC1)Nc1sc2c(c1C(=O)[O-])CCC2 ZINC000020342398 182209354 /nfs/dbraw/zinc/20/93/54/182209354.db2.gz JUTRBBVJFUVMBR-UHFFFAOYSA-N 0 0 322.430 2.750 10 0 DFAERN CCC(C)(C)NC(=O)[C@H]1CC(=O)N(c2cc(C)cc(C)c2)C1 ZINC000020373822 182212867 /nfs/dbraw/zinc/21/28/67/182212867.db2.gz IUWMNZRPTRTKLQ-AWEZNQCLSA-N 0 0 302.418 2.961 10 0 DFAERN C[C@@H](OC[C@H]1CCCCO1)C(=O)Nc1ccc(Cl)cc1N ZINC000020553648 182230636 /nfs/dbraw/zinc/23/06/36/182230636.db2.gz YFJMYFOGGBKPNQ-ZYHUDNBSSA-N 0 0 312.797 2.835 10 0 DFAERN CN(Cc1cnc2ccccc2n1)C(=O)c1ncc(F)cc1F ZINC000020608291 182237696 /nfs/dbraw/zinc/23/76/96/182237696.db2.gz GSNZQMAJQSFPHN-UHFFFAOYSA-N 0 0 314.295 2.575 10 0 DFAERN COC[C@H](C)NC(=S)Nc1cc(C)c(Cl)cc1OC ZINC000020835309 182248849 /nfs/dbraw/zinc/24/88/49/182248849.db2.gz YFXDXXNQMPHHEZ-VIFPVBQESA-N 0 0 302.827 2.978 10 0 DFAERN NC(=O)COc1ccc2ccccc2c1CNCc1ccco1 ZINC000020872865 182250856 /nfs/dbraw/zinc/25/08/56/182250856.db2.gz ZHTSHEFJLYPZGJ-UHFFFAOYSA-N 0 0 310.353 2.587 10 0 DFAERN CCCCC(=O)Nc1cc(NC(=O)[C@H]2CCCO2)ccc1OC ZINC000021003170 182258889 /nfs/dbraw/zinc/25/88/89/182258889.db2.gz IJICXLRJIZFXBA-OAHLLOKOSA-N 0 0 320.389 2.941 10 0 DFAERN O=C(CCC1CCCCC1)Nc1cccc2c1C(=O)NC2=O ZINC000021141587 182266874 /nfs/dbraw/zinc/26/68/74/182266874.db2.gz SWALWNYLODOIHC-UHFFFAOYSA-N 0 0 300.358 2.869 10 0 DFAERN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)cc2N)C1 ZINC000021809068 182291882 /nfs/dbraw/zinc/29/18/82/182291882.db2.gz FHRSCDFSHNMGRO-UWVGGRQHSA-N 0 0 302.827 2.589 10 0 DFAERN Nc1ccc(S(=O)(=O)Nc2ccccc2F)c(Cl)c1 ZINC000021810418 182292139 /nfs/dbraw/zinc/29/21/39/182292139.db2.gz YUZPLBKIJZBOJU-UHFFFAOYSA-N 0 0 300.742 2.862 10 0 DFAERN C[C@@H](Sc1nncs1)C(=O)Nc1cc(Cl)ccc1N ZINC000021810938 182292266 /nfs/dbraw/zinc/29/22/66/182292266.db2.gz JIYZNTWVXWQPFW-ZCFIWIBFSA-N 0 0 314.823 2.893 10 0 DFAERN C[C@@H](N[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1Cl ZINC000021813492 182293130 /nfs/dbraw/zinc/29/31/30/182293130.db2.gz UQIFLQQSWFEISL-SCZZXKLOSA-N 0 0 308.230 2.831 10 0 DFAERN C[C@@H](NS(=O)(=O)c1ccc(Cl)nc1)c1ccccc1F ZINC000025656378 182419307 /nfs/dbraw/zinc/41/93/07/182419307.db2.gz YNCADUSDFMVJKZ-SECBINFHSA-N 0 0 314.769 2.914 10 0 DFAERN COCCC(=O)Nc1c(C)nn(Cc2ccccc2F)c1C ZINC000028305180 182520282 /nfs/dbraw/zinc/52/02/82/182520282.db2.gz LPVFHNIPWGUZQJ-UHFFFAOYSA-N 0 0 305.353 2.662 10 0 DFAERN NC(=O)c1cc(NC(=O)c2ccnc(Cl)c2)ccc1Cl ZINC000029020397 182549168 /nfs/dbraw/zinc/54/91/68/182549168.db2.gz SUKPRKMQERMAEG-UHFFFAOYSA-N 0 0 310.140 2.740 10 0 DFAERN COc1ccccc1N1CC[C@H](C(=O)Nc2ccc(C)cc2)C1=O ZINC000037574439 182909543 /nfs/dbraw/zinc/90/95/43/182909543.db2.gz OZFPELPVTCBGRO-OAHLLOKOSA-N 0 0 324.380 2.995 10 0 DFAERN Cc1ccc(Cl)c(N2CC[C@@H](C(=O)NCC(C)C)C2=O)c1 ZINC000037573218 182909677 /nfs/dbraw/zinc/90/96/77/182909677.db2.gz JAZIHTRMDAGWOI-LBPRGKRZSA-N 0 0 308.809 2.774 10 0 DFAERN COc1cccc(-c2ccnc3c(C(=O)N4CCCC4)cnn32)c1 ZINC000037578775 182910447 /nfs/dbraw/zinc/91/04/47/182910447.db2.gz JKUNVDHGYAUHBB-UHFFFAOYSA-N 0 0 322.368 2.641 10 0 DFAERN C[C@@H](NS(=O)(=O)c1cn[nH]c1)c1ccc(Cl)cc1Cl ZINC000037732352 182921246 /nfs/dbraw/zinc/92/12/46/182921246.db2.gz HCNKJPFMUQIAGK-SSDOTTSWSA-N 0 0 320.201 2.756 10 0 DFAERN Cc1ccc(N2C(=O)c3cccnc3C2=O)c(Br)c1 ZINC000037974391 182946830 /nfs/dbraw/zinc/94/68/30/182946830.db2.gz ZEKDEIMOZHQVPW-UHFFFAOYSA-N 0 0 317.142 2.953 10 0 DFAERN Nc1ccc(Cl)cc1S(=O)(=O)N1CCCCCCC1 ZINC000037929245 182938259 /nfs/dbraw/zinc/93/82/59/182938259.db2.gz VZMIWRFLLBUBIA-UHFFFAOYSA-N 0 0 302.827 2.877 10 0 DFAERN Cc1n[nH]c(C)c1C(=O)NCc1ccc(Br)s1 ZINC000038018893 182966644 /nfs/dbraw/zinc/96/66/44/182966644.db2.gz MHMBALXCWLPVQJ-UHFFFAOYSA-N 0 0 314.208 2.781 10 0 DFAERN Cc1ncc(N)cc1C(=O)Nc1cccc(Br)c1 ZINC000038094855 182988777 /nfs/dbraw/zinc/98/87/77/182988777.db2.gz CXLGLZQTKQHJHQ-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN COc1ccc([C@H]([NH2+]CC2CC2)C(=O)[O-])cc1Br ZINC000038052503 182982810 /nfs/dbraw/zinc/98/28/10/182982810.db2.gz SOBLGOCYNXSAGN-LBPRGKRZSA-N 0 0 314.179 2.583 10 0 DFAERN COc1ccc2ncc(C(=O)Nc3ccc(F)cc3)c(O)c2c1 ZINC000039962774 183024905 /nfs/dbraw/zinc/02/49/05/183024905.db2.gz FIEJIQJQQKFFSQ-UHFFFAOYSA-N 0 0 312.300 2.928 10 0 DFAERN CCC(=O)NCCCCCc1nc2ccccc2n1CCOC ZINC000040211187 183045544 /nfs/dbraw/zinc/04/55/44/183045544.db2.gz NXLMBTXQMQJTCK-UHFFFAOYSA-N 0 0 317.433 2.922 10 0 DFAERN Nc1c(Nc2ccc3c(c2)OCO3)ncnc1NC1CCCC1 ZINC000040685105 183117035 /nfs/dbraw/zinc/11/70/35/183117035.db2.gz GSOGESXYGTWDNG-UHFFFAOYSA-N 0 0 313.361 2.886 10 0 DFAERN Cc1cc(C)n(-c2ncnc(Nc3ccc(Cl)cn3)c2N)n1 ZINC000040779680 183132904 /nfs/dbraw/zinc/13/29/04/183132904.db2.gz WWQDPDRPLMVEHW-UHFFFAOYSA-N 0 0 315.768 2.653 10 0 DFAERN Nc1c(Nc2ccccn2)ncnc1Nc1cccnc1Cl ZINC000040779269 183133312 /nfs/dbraw/zinc/13/33/12/183133312.db2.gz MEWLTLNIGYBVQA-UHFFFAOYSA-N 0 0 313.752 2.989 10 0 DFAERN COCCNc1ncnc(Nc2ccc(F)c(Cl)c2)c1N ZINC000040783964 183133733 /nfs/dbraw/zinc/13/37/33/183133733.db2.gz BLLFHDLNTHINJO-UHFFFAOYSA-N 0 0 311.748 2.653 10 0 DFAERN Nc1c(NCc2ccccc2Cl)ncnc1-n1ccnc1 ZINC000040801453 183135477 /nfs/dbraw/zinc/13/54/77/183135477.db2.gz PYEJQPRYKKHBBH-UHFFFAOYSA-N 0 0 300.753 2.510 10 0 DFAERN CN(C)c1ncnc(N(Cc2ccccc2)c2ccccn2)c1N ZINC000040723602 183124984 /nfs/dbraw/zinc/12/49/84/183124984.db2.gz RYQRTXUOXKRSFA-UHFFFAOYSA-N 0 0 320.400 2.858 10 0 DFAERN Nc1c(NC23CC4CC(CC(C4)C2)C3)ncnc1-n1ccnc1 ZINC000040755905 183129398 /nfs/dbraw/zinc/12/93/98/183129398.db2.gz VWGMBPMXIRFPMY-UHFFFAOYSA-N 0 0 310.405 2.625 10 0 DFAERN Cc1ccc(Nc2ncnc(Nc3ncccc3C)c2N)nc1 ZINC000040758164 183129780 /nfs/dbraw/zinc/12/97/80/183129780.db2.gz LMRHKLJBARHBRL-UHFFFAOYSA-N 0 0 307.361 2.953 10 0 DFAERN CCCOC(=O)CSc1nnc2c(n1)[nH]c1ccccc12 ZINC000040947327 183150580 /nfs/dbraw/zinc/15/05/80/183150580.db2.gz GSJHWTUNNREODL-UHFFFAOYSA-N 0 0 302.359 2.551 10 0 DFAERN COCc1nnc(NC(=O)COc2c(C)ccc(C)c2C)s1 ZINC000040870976 183145568 /nfs/dbraw/zinc/14/55/68/183145568.db2.gz AGIMGARRILQKRE-UHFFFAOYSA-N 0 0 321.402 2.627 10 0 DFAERN Nc1cccc(-c2nnnn2-c2ccc(Br)cc2)c1 ZINC000042014139 183229233 /nfs/dbraw/zinc/22/92/33/183229233.db2.gz ALKKFCDXUJOSHQ-UHFFFAOYSA-N 0 0 316.162 2.674 10 0 DFAERN COCc1cc(=O)[nH]c(Nc2ccc(Br)c(C)c2)n1 ZINC000041599868 183208003 /nfs/dbraw/zinc/20/80/03/183208003.db2.gz PIUYBVCIXNIIEG-UHFFFAOYSA-N 0 0 324.178 2.731 10 0 DFAERN C[C@@H]1CCC[C@H](N(C)S(=O)(=O)c2cnc(Cl)s2)C1 ZINC000042494698 183276842 /nfs/dbraw/zinc/27/68/42/183276842.db2.gz HCMICDQFZAOKRT-BDAKNGLRSA-N 0 0 308.856 2.996 10 0 DFAERN COC[C@@H](C)N(C)CC(=O)c1ccccc1Br ZINC000042518962 183279386 /nfs/dbraw/zinc/27/93/86/183279386.db2.gz UQWMJFAMWUOPFV-SNVBAGLBSA-N 0 0 300.196 2.599 10 0 DFAERN Cc1nn(C)c(N(C)Cc2csc(Br)c2)c1N ZINC000042362070 183258397 /nfs/dbraw/zinc/25/83/97/183258397.db2.gz UGFBKJYIDRTUGU-UHFFFAOYSA-N 0 0 315.240 2.771 10 0 DFAERN CC[C@@H](C)N(CCOC)C(=O)c1cc(Br)c[nH]1 ZINC000042592370 183288675 /nfs/dbraw/zinc/28/86/75/183288675.db2.gz IWDIFOXXXAZKAE-SECBINFHSA-N 0 0 303.200 2.664 10 0 DFAERN Cc1nn(Cc2sccc2Br)c(C)c1CO ZINC000043677007 183378920 /nfs/dbraw/zinc/37/89/20/183378920.db2.gz ARYVSZNFGLSBQV-UHFFFAOYSA-N 0 0 301.209 2.865 10 0 DFAERN C[C@@H]1CC(C)(C)NC(=S)N1CCC(=O)N1CCCCCC1 ZINC000000211961 296286556 /nfs/dbraw/zinc/28/65/56/296286556.db2.gz RPDANKIKYQIEOK-CYBMUJFWSA-N 0 0 311.495 2.526 10 0 DFAERN O=S(=O)(c1ccccc1N[C@@H]1CCCOC1)C(F)(F)F ZINC000109548128 194272491 /nfs/dbraw/zinc/27/24/91/194272491.db2.gz DXGPFQBHYXQAMK-SECBINFHSA-N 0 0 309.309 2.571 10 0 DFAERN COc1cccc(OCCCN2C(=O)c3ccccc3C2=O)c1 ZINC000057655331 184044325 /nfs/dbraw/zinc/04/43/25/184044325.db2.gz QMTZUULGWVKLJP-UHFFFAOYSA-N 0 0 311.337 2.760 10 0 DFAERN Cc1ccc(OCc2nc3ccccc3n2CC(N)=O)cc1C ZINC000057351703 184034839 /nfs/dbraw/zinc/03/48/39/184034839.db2.gz HRIZHMSOUAOZHA-UHFFFAOYSA-N 0 0 309.369 2.717 10 0 DFAERN CCOC(=O)c1cc(OC)ccc1NC(=O)c1cccc(C)n1 ZINC000616219269 399436050 /nfs/dbraw/zinc/43/60/50/399436050.db2.gz BCHIBRXWQVYXLV-UHFFFAOYSA-N 0 0 314.341 2.828 10 0 DFAERN Cc1nc(Cl)sc1S(=O)(=O)N1CCC(C)(C)CC1 ZINC000061820656 184188441 /nfs/dbraw/zinc/18/84/41/184188441.db2.gz YMFGNGDXGRWTTC-UHFFFAOYSA-N 0 0 308.856 2.916 10 0 DFAERN C[C@@H]1CC(=O)N(C(=O)c2cc(Br)cn2C2CC2)C1 ZINC000062817965 184254331 /nfs/dbraw/zinc/25/43/31/184254331.db2.gz ZNHILQAMORBSHH-MRVPVSSYSA-N 0 0 311.179 2.594 10 0 DFAERN Nc1ccc(Cl)cc1NC(=O)C[S@@](=O)C1CCCC1 ZINC000062830332 184255070 /nfs/dbraw/zinc/25/50/70/184255070.db2.gz UNQVRRJCLJRWNW-IBGZPJMESA-N 0 0 300.811 2.552 10 0 DFAERN O=S1(=O)CC[C@H](Nc2ccc(C(F)(F)F)cc2Cl)C1 ZINC000062961934 184262544 /nfs/dbraw/zinc/26/25/44/184262544.db2.gz FFNDEUXOZWPKRM-QMMMGPOBSA-N 0 0 313.728 2.958 10 0 DFAERN Nc1c2nsnc2cc(Br)c1Br ZINC000064871470 184305475 /nfs/dbraw/zinc/30/54/75/184305475.db2.gz DIYHNWMLMRINFO-UHFFFAOYSA-N 0 0 308.986 2.799 10 0 DFAERN c1nnc2cc(-c3noc(-c4ccc5ccccc5n4)n3)ccn12 ZINC000065241121 184317872 /nfs/dbraw/zinc/31/78/72/184317872.db2.gz LJXLHSMNKYLLQS-UHFFFAOYSA-N 0 0 314.308 2.995 10 0 DFAERN CCN(Cc1nc2nc(C)cc(N(C)C)n2n1)Cc1ccccc1 ZINC000065311674 184324362 /nfs/dbraw/zinc/32/43/62/184324362.db2.gz XSTPVKARDPBRPM-UHFFFAOYSA-N 0 0 324.432 2.521 10 0 DFAERN COc1cc(C=O)ccc1OCCCN1CCCCCC1=O ZINC000616580532 399486674 /nfs/dbraw/zinc/48/66/74/399486674.db2.gz WMMFNOKWXNBAKX-UHFFFAOYSA-N 0 0 305.374 2.679 10 0 DFAERN CC(=O)Nc1ccccc1[C@H]1c2ccccc2CCN1C(N)=O ZINC000616584033 399487030 /nfs/dbraw/zinc/48/70/30/399487030.db2.gz HIPINUPOSZNFGT-QGZVFWFLSA-N 0 0 309.369 2.671 10 0 DFAERN CC(=O)Nc1cccc([C@@H]2c3ccccc3CCN2C(N)=O)c1 ZINC000616585876 399487045 /nfs/dbraw/zinc/48/70/45/399487045.db2.gz YXHURZXQVIKXHI-QGZVFWFLSA-N 0 0 309.369 2.671 10 0 DFAERN CC(=O)N1C[C@@H](CCNC(=O)OC(C)(C)C)Nc2ccccc21 ZINC000616584895 399487072 /nfs/dbraw/zinc/48/70/72/399487072.db2.gz SEXUBIVTILGSQX-CYBMUJFWSA-N 0 0 319.405 2.748 10 0 DFAERN OCCN1CC[C@@H](c2cnnc3ccccc32)c2ccccc21 ZINC000616588400 399487288 /nfs/dbraw/zinc/48/72/88/399487288.db2.gz VXCJEVIMBGNCHI-CQSZACIVSA-N 0 0 305.381 2.964 10 0 DFAERN CCOC(=O)N1CCOC[C@H](c2nccc3ccccc32)C1 ZINC000616595953 399487775 /nfs/dbraw/zinc/48/77/75/399487775.db2.gz WRMHOFDJIMCVIP-CQSZACIVSA-N 0 0 300.358 2.807 10 0 DFAERN CCOC(=O)N1CCCOC[C@H]1c1cccc(NC(C)=O)c1 ZINC000616598286 399487793 /nfs/dbraw/zinc/48/77/93/399487793.db2.gz WJPXNNALTVKQNF-HNNXBMFYSA-N 0 0 306.362 2.565 10 0 DFAERN CS(=O)(=O)N1c2ccccc2CC[C@@H]1c1cccc(N)c1 ZINC000616596409 399487855 /nfs/dbraw/zinc/48/78/55/399487855.db2.gz YSXIBXYCJPSCGP-MRXNPFEDSA-N 0 0 302.399 2.722 10 0 DFAERN CS(=O)(=O)N1CCCC[C@@H](c2nccc3ccccc32)C1 ZINC000616605267 399488478 /nfs/dbraw/zinc/48/84/78/399488478.db2.gz MEGSUQWUROXPMH-CQSZACIVSA-N 0 0 304.415 2.764 10 0 DFAERN CCOC(=O)N1CCCC[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000616630140 399491931 /nfs/dbraw/zinc/49/19/31/399491931.db2.gz SNGNYXQARKVBQE-GFCCVEGCSA-N 0 0 300.399 2.770 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCC[C@H]1c1ccnnc1 ZINC000616615922 399490114 /nfs/dbraw/zinc/49/01/14/399490114.db2.gz FTZSYYQWVZNOMN-AWEZNQCLSA-N 0 0 306.410 2.528 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](c2cccc(C(N)=O)c2)C1 ZINC000616618783 399490164 /nfs/dbraw/zinc/49/01/64/399490164.db2.gz YTRDWHLASDYBEW-CQSZACIVSA-N 0 0 304.390 2.900 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@@H]1c1ccno1 ZINC000616625572 399490986 /nfs/dbraw/zinc/49/09/86/399490986.db2.gz REXLUYGHJYGPHA-CQSZACIVSA-N 0 0 306.387 2.981 10 0 DFAERN CS(=O)(=O)N1CCCCC[C@H]1c1ccc2nnccc2c1 ZINC000616624874 399491059 /nfs/dbraw/zinc/49/10/59/399491059.db2.gz ZQXNDKYYKOXGIZ-HNNXBMFYSA-N 0 0 305.403 2.507 10 0 DFAERN CC(C)(C)OC(=O)Nc1ccccc1[C@@H]1C[NH2+]CCN1C(=O)[O-] ZINC000616635607 399492504 /nfs/dbraw/zinc/49/25/04/399492504.db2.gz IRAIRJFGBWBOIR-ZDUSSCGKSA-N 0 0 321.377 2.658 10 0 DFAERN CS(=O)(=O)N1CCCC[C@@H](c2cnc3ccccc3c2)C1 ZINC000616631293 399492903 /nfs/dbraw/zinc/49/29/03/399492903.db2.gz WEIMSQCZUPVOLM-CQSZACIVSA-N 0 0 304.415 2.764 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@H]1c1ccno1 ZINC000616632329 399492999 /nfs/dbraw/zinc/49/29/99/399492999.db2.gz REXLUYGHJYGPHA-AWEZNQCLSA-N 0 0 306.387 2.981 10 0 DFAERN COC(=O)N1CCCC[C@@H](CCNC(=O)OC(C)(C)C)C1 ZINC000616652899 399495037 /nfs/dbraw/zinc/49/50/37/399495037.db2.gz IUXOVPKHDQOSFE-LBPRGKRZSA-N 0 0 300.399 2.770 10 0 DFAERN CCOC(=O)N1CCCO[C@H](c2ccc(NC(C)=O)cc2)C1 ZINC000616652816 399495272 /nfs/dbraw/zinc/49/52/72/399495272.db2.gz WXDXTDNFOSPTJL-HNNXBMFYSA-N 0 0 306.362 2.565 10 0 DFAERN CC(C)(C)OC(=O)N1CCO[C@H](c2ccccc2CCO)CC1 ZINC000616663543 399495657 /nfs/dbraw/zinc/49/56/57/399495657.db2.gz KTHRYAOQVPWCBW-INIZCTEOSA-N 0 0 321.417 2.920 10 0 DFAERN CCOC(=O)N1CCO[C@@H](c2ccc3ccnnc3c2)CC1 ZINC000616666054 399496354 /nfs/dbraw/zinc/49/63/54/399496354.db2.gz FAVLALPLNKQMMO-OAHLLOKOSA-N 0 0 301.346 2.550 10 0 DFAERN COC(=O)N1CCc2ccccc2[C@H]1c1cccc(CCO)c1 ZINC000616679033 399497647 /nfs/dbraw/zinc/49/76/47/399497647.db2.gz IUHSWGWMIZXCPU-GOSISDBHSA-N 0 0 311.381 2.935 10 0 DFAERN COC(=O)N1C[C@@H](c2ccc(C(N)=O)cc2)Nc2ccccc21 ZINC000616683503 399498142 /nfs/dbraw/zinc/49/81/42/399498142.db2.gz BQBXGDZHMGVFGH-AWEZNQCLSA-N 0 0 311.341 2.525 10 0 DFAERN CC(=O)Nc1ccc([C@@H]2c3ccccc3CCN2C(N)=O)cc1 ZINC000616680658 399498148 /nfs/dbraw/zinc/49/81/48/399498148.db2.gz NXYHOIDJLULORL-QGZVFWFLSA-N 0 0 309.369 2.671 10 0 DFAERN CC(=O)Nc1cccc([C@@H]2CNc3ccccc3N2C(N)=O)c1 ZINC000616687161 399498840 /nfs/dbraw/zinc/49/88/40/399498840.db2.gz WFVLPZYOHMXHAJ-INIZCTEOSA-N 0 0 310.357 2.697 10 0 DFAERN OCCN1c2ccccc2NC[C@H]1c1ccc2nnccc2c1 ZINC000616684706 399498849 /nfs/dbraw/zinc/49/88/49/399498849.db2.gz NTBXYZGATSCNFH-SFHVURJKSA-N 0 0 306.369 2.595 10 0 DFAERN CNc1ccccc1[C@H]1CNc2ccccc2N1S(C)(=O)=O ZINC000616686104 399498907 /nfs/dbraw/zinc/49/89/07/399498907.db2.gz WTTQWJNIOADTGW-MRXNPFEDSA-N 0 0 317.414 2.661 10 0 DFAERN COC(=O)N1c2ccccc2NC[C@H]1c1ccccc1CCO ZINC000616685217 399499039 /nfs/dbraw/zinc/49/90/39/399499039.db2.gz CWTBVJDZVYLWCS-KRWDZBQOSA-N 0 0 312.369 2.961 10 0 DFAERN CC(=O)[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1 ZINC000616689338 399499491 /nfs/dbraw/zinc/49/94/91/399499491.db2.gz CFZUWJWWRJBEMJ-QGZVFWFLSA-N 0 0 315.394 2.564 10 0 DFAERN CS(=O)(=O)N1C[C@H](c2cccc(F)c2)Nc2ccccc21 ZINC000616691612 399499638 /nfs/dbraw/zinc/49/96/38/399499638.db2.gz OELCRPYYUNOODU-CQSZACIVSA-N 0 0 306.362 2.759 10 0 DFAERN COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1cccnc1 ZINC000396165526 257103189 /nfs/dbraw/zinc/10/31/89/257103189.db2.gz VYUMEEOXOUUJKK-CHWSQXEVSA-N 0 0 306.362 2.553 10 0 DFAERN CCO[C@H]1CC[N@H+](Cc2ccc(F)cc2)[C@H]1Cc1cnn(C)c1 ZINC000503719142 257207987 /nfs/dbraw/zinc/20/79/87/257207987.db2.gz ZFVSPCWWIOQHOI-ROUUACIJSA-N 0 0 317.408 2.781 10 0 DFAERN Fc1cnc(N2C[C@H](OCC3CCCC3)[C@@H]3OCCC[C@H]32)nc1 ZINC000503716177 257209441 /nfs/dbraw/zinc/20/94/41/257209441.db2.gz DQFSJCZRFCVQPV-OWCLPIDISA-N 0 0 321.396 2.559 10 0 DFAERN COc1cc(C)ccc1OC(=O)[C@@H]1CCCN1C(=O)C(C)C ZINC000127199422 195856441 /nfs/dbraw/zinc/85/64/41/195856441.db2.gz WTJYXABAKKLTMH-ZDUSSCGKSA-N 0 0 305.374 2.556 10 0 DFAERN CC(C)CN1c2ccc(NC(=O)C3CC3)cc2O[C@@H](C)C1=O ZINC000012119569 134501335 /nfs/dbraw/zinc/50/13/35/134501335.db2.gz HZRVWHFBHDVQJS-NSHDSACASA-N 0 0 302.374 2.805 10 0 DFAERN CCOC(=O)CCN1c2cc(Cl)ccc2OC(C)(C)C1=O ZINC000013838161 134517211 /nfs/dbraw/zinc/51/72/11/134517211.db2.gz RAEFEOCNWHDOEA-UHFFFAOYSA-N 0 0 311.765 2.797 10 0 DFAERN CN1c2ccc(F)cc2OC[C@@H]1CC(=O)N1CCCCCC1 ZINC000064663757 134815894 /nfs/dbraw/zinc/81/58/94/134815894.db2.gz SCPQCGWUYDMVBQ-AWEZNQCLSA-N 0 0 306.381 2.816 10 0 DFAERN Cc1cc(NC(=O)N2CCC[C@@H](c3nccs3)C2)n(C)n1 ZINC000170891453 145254680 /nfs/dbraw/zinc/25/46/80/145254680.db2.gz ZIOHWBGKDGBMSZ-LLVKDONJSA-N 0 0 305.407 2.597 10 0 DFAERN O=C(Nc1ccncc1Br)c1cnn2ccccc12 ZINC000231356570 146016585 /nfs/dbraw/zinc/01/65/85/146016585.db2.gz ITRJAHGUGGYTEK-UHFFFAOYSA-N 0 0 317.146 2.744 10 0 DFAERN Cc1ccsc1CNC(=O)CN1CCCc2c(N)cccc21 ZINC000261711099 146263718 /nfs/dbraw/zinc/26/37/18/146263718.db2.gz DPIFYQRIPASEQV-UHFFFAOYSA-N 0 0 315.442 2.708 10 0 DFAERN C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCCc3c(N)cccc32)C1 ZINC000261919568 146301852 /nfs/dbraw/zinc/30/18/52/146301852.db2.gz HSDQCQUTMOWVPT-ZIAGYGMSSA-N 0 0 301.434 2.526 10 0 DFAERN C[C@H]1CCCC[C@@H]1NC(=O)CN1CCCc2c(N)cccc21 ZINC000262009159 146320617 /nfs/dbraw/zinc/32/06/17/146320617.db2.gz WFVLDUVERPZPSS-BBRMVZONSA-N 0 0 301.434 2.716 10 0 DFAERN CCOCCN(CC)C(=O)c1ccc(Br)cc1N ZINC000094046193 286080678 /nfs/dbraw/zinc/08/06/78/286080678.db2.gz VISHXXUGAYWIFY-UHFFFAOYSA-N 0 0 315.211 2.530 10 0 DFAERN CSc1ncc(C(F)(F)F)c(I)n1 ZINC000095803715 286735210 /nfs/dbraw/zinc/73/52/10/286735210.db2.gz MRQBAKPLSDWZQK-UHFFFAOYSA-N 0 0 320.077 2.822 10 0 DFAERN COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(N)c1 ZINC000000009247 425530078 /nfs/dbraw/zinc/53/00/78/425530078.db2.gz BBIRXLUOHUDFHM-UHFFFAOYSA-N 0 0 317.341 2.534 10 0 DFAERN Cc1nc(C)c(-c2ccn(C(=O)c3cccnc3Cl)n2)o1 ZINC000000165119 425540410 /nfs/dbraw/zinc/54/04/10/425540410.db2.gz PMNASZFLKMMKIG-UHFFFAOYSA-N 0 0 302.721 2.892 10 0 DFAERN CCOC(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1 ZINC000000165614 425540910 /nfs/dbraw/zinc/54/09/10/425540910.db2.gz BHJNVIXRXGBUMD-UHFFFAOYSA-N 0 0 313.140 2.716 10 0 DFAERN COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000001625622 425583208 /nfs/dbraw/zinc/58/32/08/425583208.db2.gz GGZQGMKOFKNKQN-UHFFFAOYSA-N 0 0 302.326 2.952 10 0 DFAERN CCc1nnc2c(NCc3ccncc3)nc3ccccc3n12 ZINC000007504202 425645496 /nfs/dbraw/zinc/64/54/96/425645496.db2.gz GOVZNXYABVAHEV-UHFFFAOYSA-N 0 0 304.357 2.847 10 0 DFAERN OCc1n[nH]c2cc(Br)cc(Br)c21 ZINC000014982839 425778918 /nfs/dbraw/zinc/77/89/18/425778918.db2.gz IUYPHGLJXABZIQ-UHFFFAOYSA-N 0 0 305.957 2.580 10 0 DFAERN C[C@H](NC(=O)CNC(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000015340020 425781872 /nfs/dbraw/zinc/78/18/72/425781872.db2.gz WTNCLLOKHJGKJW-LBPRGKRZSA-N 0 0 316.788 2.947 10 0 DFAERN CC(=O)c1ccc(NC(=O)CNC(=O)c2cccc(C)c2)cc1 ZINC000015543603 425782635 /nfs/dbraw/zinc/78/26/35/425782635.db2.gz GTEOGEFEVCWVNY-UHFFFAOYSA-N 0 0 310.353 2.566 10 0 DFAERN COc1cccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c1N ZINC000013474162 425754262 /nfs/dbraw/zinc/75/42/62/425754262.db2.gz AZVCYRZQSOTKPI-UHFFFAOYSA-N 0 0 317.341 2.534 10 0 DFAERN C[C@@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1F ZINC000013991807 425763579 /nfs/dbraw/zinc/76/35/79/425763579.db2.gz MLYNIKCCZGQJBV-CYBMUJFWSA-N 0 0 317.360 2.937 10 0 DFAERN COC(=O)c1cc(OC(C)=O)c2ccc(OC)c(OC)c2c1 ZINC000034463335 425842703 /nfs/dbraw/zinc/84/27/03/425842703.db2.gz DVMOYFLANXQVCR-UHFFFAOYSA-N 0 0 304.298 2.569 10 0 DFAERN CC(C)Cn1cc(NC(=O)N2C[C@@]3(CCCO3)[C@H]2C(C)C)cn1 ZINC000333044547 268370716 /nfs/dbraw/zinc/37/07/16/268370716.db2.gz BBKBHPNDQCYIIB-WBVHZDCISA-N 0 0 320.437 2.960 10 0 DFAERN C[C@@H]1CCCN(c2nnc([C@@H]3CCCO3)n2C[C@@H]2CCCO2)C1 ZINC000333050731 268371128 /nfs/dbraw/zinc/37/11/28/268371128.db2.gz BZTIXXGEDBSNTN-ILXRZTDVSA-N 0 0 320.437 2.545 10 0 DFAERN CS[C@@H]1CCC[C@H](NC(=O)c2ccnc3[nH]c(C)nc32)C1 ZINC000333107730 268375061 /nfs/dbraw/zinc/37/50/61/268375061.db2.gz DVKZMYXSUMJBQD-WDEREUQCSA-N 0 0 304.419 2.670 10 0 DFAERN O=C([C@@H]1CC[C@H](Nc2ncnc3sccc32)C1)N1CCCC1 ZINC000333190465 268381413 /nfs/dbraw/zinc/38/14/13/268381413.db2.gz VQJIUNAXDUEVAE-NEPJUHHUSA-N 0 0 316.430 2.894 10 0 DFAERN CC(C)n1c(C2CC2)nnc1N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000333223430 268384011 /nfs/dbraw/zinc/38/40/11/268384011.db2.gz MQZMSAMKXBRPAW-WMLDXEAASA-N 0 0 304.438 2.868 10 0 DFAERN CC[C@H]1CN(c2nnc([C@@H]3CCCCO3)n2C(C)C)CCO1 ZINC000333277970 268388438 /nfs/dbraw/zinc/38/84/38/268388438.db2.gz XHKQYAZPXJWAOG-KBPBESRZSA-N 0 0 308.426 2.716 10 0 DFAERN CC[C@@H]1CN(c2nnc([C@@H]3CCCCO3)n2C(C)C)CCO1 ZINC000333277971 268388561 /nfs/dbraw/zinc/38/85/61/268388561.db2.gz XHKQYAZPXJWAOG-KGLIPLIRSA-N 0 0 308.426 2.716 10 0 DFAERN C[C@H]1CC[C@H](NC(=O)N2CCC(Cc3nccn3C)CC2)C1 ZINC000333301611 268390326 /nfs/dbraw/zinc/39/03/26/268390326.db2.gz HQPOQNOHZQUDCT-ZFWWWQNUSA-N 0 0 304.438 2.573 10 0 DFAERN CCC1(CC)[C@H](OC)C[C@@H]1NC(=O)c1ccnc2[nH]c(C)nc21 ZINC000333337112 268392506 /nfs/dbraw/zinc/39/25/06/268392506.db2.gz ZMVYILJUIRGHGX-QWHCGFSZSA-N 0 0 316.405 2.590 10 0 DFAERN CCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)N[C@@H]1CC[C@@H](C)C1 ZINC000333356508 268393623 /nfs/dbraw/zinc/39/36/23/268393623.db2.gz SPHJQBMHWBYJLE-KBXIAJHMSA-N 0 0 320.437 2.611 10 0 DFAERN O=C(NCCc1cscn1)N1CCC[C@@H](c2nccs2)C1 ZINC000159303032 425957963 /nfs/dbraw/zinc/95/79/63/425957963.db2.gz DZAGDPBEEMDMBN-LLVKDONJSA-N 0 0 322.459 2.731 10 0 DFAERN CC(C)(C)CC(C)(C)NC(=O)N1CCN(c2ncccn2)CC1 ZINC000164706815 426116513 /nfs/dbraw/zinc/11/65/13/426116513.db2.gz TZQXYAIJFIPECV-UHFFFAOYSA-N 0 0 319.453 2.523 10 0 DFAERN CC(C)(C)OC(=O)N1CCN([C@@H]2CCc3cccnc32)CC1 ZINC000169037712 426136209 /nfs/dbraw/zinc/13/62/09/426136209.db2.gz AKQJBGAXUBNRNH-CQSZACIVSA-N 0 0 303.406 2.622 10 0 DFAERN CNC(=O)N(C)c1ccc2c(c1)N(C(=O)OC(C)(C)C)CC2 ZINC000089209488 426282635 /nfs/dbraw/zinc/28/26/35/426282635.db2.gz CJUJLYNWCWCRLV-UHFFFAOYSA-N 0 0 305.378 2.760 10 0 DFAERN CCc1c2sc([S@](C)=O)nc2ncc1Br ZINC000089229615 426283702 /nfs/dbraw/zinc/28/37/02/426283702.db2.gz RYGOECVFUAHNAZ-OAHLLOKOSA-N 0 0 305.222 2.754 10 0 DFAERN CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(c2ncccc2O)C1 ZINC000095074479 426362478 /nfs/dbraw/zinc/36/24/78/426362478.db2.gz VZVGXDSHGDYMPA-GFCCVEGCSA-N 0 0 307.394 2.623 10 0 DFAERN CN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1cnccn1 ZINC000095075152 426362799 /nfs/dbraw/zinc/36/27/99/426362799.db2.gz PILHZMUVISDSFQ-ZDUSSCGKSA-N 0 0 306.410 2.560 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](OCc2ccc(Cl)nn2)C1 ZINC000095083362 426363871 /nfs/dbraw/zinc/36/38/71/426363871.db2.gz UDZPBBAVLOQMKG-LLVKDONJSA-N 0 0 313.785 2.656 10 0 DFAERN CC(C)(C)OC(=O)NC[C@H]1CCCCN1CC(=O)c1ccco1 ZINC000095087409 426363999 /nfs/dbraw/zinc/36/39/99/426363999.db2.gz XUCUKMHGWUNKOE-CYBMUJFWSA-N 0 0 322.405 2.842 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](NCC(=O)c2cccs2)C1 ZINC000095084556 426364311 /nfs/dbraw/zinc/36/43/11/426364311.db2.gz YCETYOYUPTWNMY-GFCCVEGCSA-N 0 0 324.446 2.920 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](C[S@@](=O)Cc2cccnc2)C1 ZINC000095084421 426364405 /nfs/dbraw/zinc/36/44/05/426364405.db2.gz FWTCKVXSQHHDND-RCDICMHDSA-N 0 0 324.446 2.587 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1CNc1ccnc(Cl)n1 ZINC000095085695 426364473 /nfs/dbraw/zinc/36/44/73/426364473.db2.gz FCZWRYVEVVXKHR-SNVBAGLBSA-N 0 0 312.801 2.941 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H](Oc2nc3cccnc3[nH]2)C1 ZINC000095084505 426364692 /nfs/dbraw/zinc/36/46/92/426364692.db2.gz SHNJMVQLSAFEKO-NSHDSACASA-N 0 0 318.377 2.736 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1COc1nccc(Cl)n1 ZINC000095085853 426364816 /nfs/dbraw/zinc/36/48/16/426364816.db2.gz LKTDVLIHCABRBP-SNVBAGLBSA-N 0 0 313.785 2.908 10 0 DFAERN CSc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1 ZINC000095936988 426375552 /nfs/dbraw/zinc/37/55/52/426375552.db2.gz RWOUNSOFZHICPE-UHFFFAOYSA-N 0 0 304.396 2.995 10 0 DFAERN Cc1nc(-c2cccc(C(=O)NC[C@@]3(C)CCCS3)c2)n[nH]1 ZINC000154303527 426434251 /nfs/dbraw/zinc/43/42/51/426434251.db2.gz SRECSVQSQRDTLD-MRXNPFEDSA-N 0 0 316.430 2.796 10 0 DFAERN COc1c(CNC(=O)[C@@H]2CC[C@H]3CCCC[C@@H]3C2)c(C)nn1C ZINC000154510941 426444083 /nfs/dbraw/zinc/44/40/83/426444083.db2.gz BTGDCSSUPLSPQN-RBSFLKMASA-N 0 0 319.449 2.960 10 0 DFAERN Cc1nc2c(Br)cccc2c(=O)n1CC(F)F ZINC000224374989 426592711 /nfs/dbraw/zinc/59/27/11/426592711.db2.gz JPQQWWIOKSATAM-UHFFFAOYSA-N 0 0 303.106 2.733 10 0 DFAERN COc1cccc(C(=O)Nc2ccc3[nH]c(=NN)sc3c2)c1 ZINC000226310826 426619042 /nfs/dbraw/zinc/61/90/42/426619042.db2.gz IBXIHHFRCFTXNP-UHFFFAOYSA-N 0 0 314.370 2.843 10 0 DFAERN Cc1cc([C@H]2CN=C3c4ccccc4NC(=O)N3C2)ccc1N ZINC000216180902 426557670 /nfs/dbraw/zinc/55/76/70/426557670.db2.gz FOZJFNWWJRNWLC-ZDUSSCGKSA-N 0 0 306.369 2.969 10 0 DFAERN CCN(C[C@H]1CCCO1)C(=O)NC1CCC2(CCOCC2)CC1 ZINC000333346093 271371046 /nfs/dbraw/zinc/37/10/46/271371046.db2.gz URYHYSNWVHCTBL-MRXNPFEDSA-N 0 0 324.465 2.936 10 0 DFAERN O=C(N[C@@H]1CCCC[C@@H]1n1cccn1)[C@@H]1CCc2cccnc21 ZINC000333524612 271375529 /nfs/dbraw/zinc/37/55/29/271375529.db2.gz WUVYZXCUUJPQAZ-OAGGEKHMSA-N 0 0 310.401 2.608 10 0 DFAERN C[C@H](Nc1cnc2c(n1)CCCC2)C(=O)N1CCCC[C@@H]1C ZINC000333622902 271381104 /nfs/dbraw/zinc/38/11/04/271381104.db2.gz ZTHAQQWFKNKWRT-STQMWFEESA-N 0 0 302.422 2.557 10 0 DFAERN CC(C)O[C@H]1C[C@@H](NC(=O)N2C[C@@]3(CCCO3)[C@H]2C(C)C)C1 ZINC000333626458 271381968 /nfs/dbraw/zinc/38/19/68/271381968.db2.gz QIQQIIOKFDHRJO-DLTWYDFYSA-N 0 0 310.438 2.541 10 0 DFAERN CCc1nc(C)c(CNC(=O)N2C[C@]3(CCCO3)[C@H]2C(C)C)o1 ZINC000334073194 271420777 /nfs/dbraw/zinc/42/07/77/271420777.db2.gz IKRONHVBYXUZMQ-NVXWUHKLSA-N 0 0 321.421 2.644 10 0 DFAERN COC[C@@H]1CN(C(=O)c2cccc3[nH]ccc32)CCC1(F)F ZINC000257193172 427308050 /nfs/dbraw/zinc/30/80/50/427308050.db2.gz XNQPKFVQYFARAN-NSHDSACASA-N 0 0 308.328 2.912 10 0 DFAERN CCOC(=O)Cc1c(OC)ccc(Br)c1OC ZINC000260886291 427335878 /nfs/dbraw/zinc/33/58/78/427335878.db2.gz GHURPRYUDFZUOH-UHFFFAOYSA-N 0 0 303.152 2.572 10 0 DFAERN CCc1ccc([C@@H](C)Cc2nc([C@@H]3C[NH2+]CCN3C)no2)cc1 ZINC000263270651 427449243 /nfs/dbraw/zinc/44/92/43/427449243.db2.gz SCRCLBDAXPQTKE-BBRMVZONSA-N 0 0 314.433 2.554 10 0 DFAERN COc1ccc(-c2nnc3n2NC(C(F)(F)F)=CS3)cc1 ZINC000032604247 274104572 /nfs/dbraw/zinc/10/45/72/274104572.db2.gz OQOFLCIMUWJASY-UHFFFAOYSA-N 0 0 314.292 2.826 10 0 DFAERN O=Cc1c(F)ccc(I)c1OC(F)F ZINC000575659335 430088164 /nfs/dbraw/zinc/08/81/64/430088164.db2.gz MVEFEXJYTNTPTJ-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN COc1cc(I)c(O)cc1OC(F)F ZINC000575661813 430088194 /nfs/dbraw/zinc/08/81/94/430088194.db2.gz MOYPMGCFZIMSAA-UHFFFAOYSA-N 0 0 316.041 2.607 10 0 DFAERN Oc1cc(F)c(OC(F)F)cc1I ZINC000575660724 430088319 /nfs/dbraw/zinc/08/83/19/430088319.db2.gz ZLTADTKKFBVYHM-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN COc1cc(O)cc(OC(F)F)c1I ZINC000575661275 430088841 /nfs/dbraw/zinc/08/88/41/430088841.db2.gz CJTRXTPGXRAILL-UHFFFAOYSA-N 0 0 316.041 2.607 10 0 DFAERN OCc1cc(F)c(I)cc1OC(F)F ZINC000575658651 430088905 /nfs/dbraw/zinc/08/89/05/430088905.db2.gz HNCAIKMMCUGHIQ-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN OCc1c(F)cc(I)cc1OC(F)F ZINC000575658109 430088908 /nfs/dbraw/zinc/08/89/08/430088908.db2.gz BOHVVGHNLUKZRK-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN O=Cc1cc(I)c(OC(F)F)cc1F ZINC000575660231 430088921 /nfs/dbraw/zinc/08/89/21/430088921.db2.gz WAHWREWEOILTRX-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN Oc1cc(F)c(I)cc1OC(F)F ZINC000575660633 430089299 /nfs/dbraw/zinc/08/92/99/430089299.db2.gz VMFNUWBIIKQTER-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN Cc1ccc(I)c(OC(F)F)c1O ZINC000575663962 430089804 /nfs/dbraw/zinc/08/98/04/430089804.db2.gz QJTWYFVAZXWZMR-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN Cc1cc(O)c(OC(F)F)cc1I ZINC000575663720 430089810 /nfs/dbraw/zinc/08/98/10/430089810.db2.gz JXFZIBRALPKQCR-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN Cc1cc(CO)c(I)c(OC(F)F)c1 ZINC000575663864 430090456 /nfs/dbraw/zinc/09/04/56/430090456.db2.gz PFWYWKBLKPXSHT-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN Cc1c(O)ccc(OC(F)F)c1I ZINC000575664420 430090487 /nfs/dbraw/zinc/09/04/87/430090487.db2.gz ZBHBXBQCJPAIPM-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN Cc1cc(I)c(CO)cc1OC(F)F ZINC000575663830 430090542 /nfs/dbraw/zinc/09/05/42/430090542.db2.gz NYCYUYUGUKCGLS-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN Cc1ccc(I)c(O)c1OC(F)F ZINC000575663966 430090627 /nfs/dbraw/zinc/09/06/27/430090627.db2.gz QRAJZXWOQUUEBB-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN NS(=O)(=O)c1c(Cl)ccc(C(F)F)c1Br ZINC000575677466 430091002 /nfs/dbraw/zinc/09/10/02/430091002.db2.gz RQQJGVXGNHGLSI-UHFFFAOYSA-N 0 0 320.542 2.688 10 0 DFAERN COc1cc(CO)c(C(F)F)cc1I ZINC000575670267 430091743 /nfs/dbraw/zinc/09/17/43/430091743.db2.gz BQXMTNMSPMPJQJ-UHFFFAOYSA-N 0 0 314.069 2.730 10 0 DFAERN CCc1ccc(Br)c(Br)c1C(N)=O ZINC000575695743 430092832 /nfs/dbraw/zinc/09/28/32/430092832.db2.gz SHPJLKXGGHMYQJ-UHFFFAOYSA-N 0 0 306.985 2.873 10 0 DFAERN CCOc1c(I)cc(CC)cc1CO ZINC000575695262 430093217 /nfs/dbraw/zinc/09/32/17/430093217.db2.gz JFYUSQSVAJIHIL-UHFFFAOYSA-N 0 0 306.143 2.745 10 0 DFAERN COC(=O)Cc1cc(Br)c(F)c(OC(F)F)c1 ZINC000575711086 430095264 /nfs/dbraw/zinc/09/52/64/430095264.db2.gz NTKXUDQRWGJIHZ-UHFFFAOYSA-N 0 0 313.069 2.905 10 0 DFAERN COC(=O)Cc1c(F)cc(OC(F)F)cc1Br ZINC000575711172 430095285 /nfs/dbraw/zinc/09/52/85/430095285.db2.gz QTYQNDQDLCRXCS-UHFFFAOYSA-N 0 0 313.069 2.905 10 0 DFAERN COC(=O)Cc1cc(Br)c(F)cc1OC(F)F ZINC000575709815 430095318 /nfs/dbraw/zinc/09/53/18/430095318.db2.gz BVEFEHUSNUKPHT-UHFFFAOYSA-N 0 0 313.069 2.905 10 0 DFAERN COC(=O)Cc1cc(OC(F)F)c(Br)cc1F ZINC000575710497 430095612 /nfs/dbraw/zinc/09/56/12/430095612.db2.gz HSOBJJOLVAXEIM-UHFFFAOYSA-N 0 0 313.069 2.905 10 0 DFAERN COC(=O)Cc1cc(OC(F)F)c(F)cc1Br ZINC000575710433 430095841 /nfs/dbraw/zinc/09/58/41/430095841.db2.gz GUVPUHTVERFPLJ-UHFFFAOYSA-N 0 0 313.069 2.905 10 0 DFAERN COC(=O)Cc1cc(F)cc(OC(F)F)c1Br ZINC000575711718 430095914 /nfs/dbraw/zinc/09/59/14/430095914.db2.gz ZZWUWNJYRYNQLA-UHFFFAOYSA-N 0 0 313.069 2.905 10 0 DFAERN CCOC(=O)Cc1c(OCC)ccc(OC)c1Br ZINC000575700667 430096195 /nfs/dbraw/zinc/09/61/95/430096195.db2.gz UCFORDPIBUIEMS-UHFFFAOYSA-N 0 0 317.179 2.962 10 0 DFAERN CCOC(=O)Cc1c(N)ccc(C(F)(F)F)c1OC(F)F ZINC000575724121 430097520 /nfs/dbraw/zinc/09/75/20/430097520.db2.gz UVQBQYASICZBAI-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN COC(=O)c1c(N)c(OC(F)F)ccc1OC(F)(F)F ZINC000575730286 430098096 /nfs/dbraw/zinc/09/80/96/430098096.db2.gz PMBIYOILZHZDTF-UHFFFAOYSA-N 0 0 301.167 2.555 10 0 DFAERN COC(=O)c1cc(OC(F)(F)F)c(N)cc1OC(F)(F)F ZINC000575729319 430098234 /nfs/dbraw/zinc/09/82/34/430098234.db2.gz DLIDQEUSYFUUMG-UHFFFAOYSA-N 0 0 319.157 2.853 10 0 DFAERN Nc1ccc(C(F)(F)F)c(O)c1I ZINC000575729375 430098667 /nfs/dbraw/zinc/09/86/67/430098667.db2.gz ZCCHNDOBOYTULT-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN COC(=O)Cc1c(N)ccc(Br)c1Br ZINC000575730344 430098834 /nfs/dbraw/zinc/09/88/34/430098834.db2.gz QZLVZSRLTQKSJI-UHFFFAOYSA-N 0 0 322.984 2.509 10 0 DFAERN COc1ccc(I)c(N)c1C(F)(F)F ZINC000575727739 430098939 /nfs/dbraw/zinc/09/89/39/430098939.db2.gz KABHQYFQPQGDIZ-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN O=C(CC1=C2CCCC[C@H]2NC1=O)NCc1ccc(Cl)cc1 ZINC000575314706 430078593 /nfs/dbraw/zinc/07/85/93/430078593.db2.gz DZTQPEVEOLLSLD-OAHLLOKOSA-N 0 0 318.804 2.715 10 0 DFAERN CCCn1c(C)cnc1CCNC(=O)c1ccc(OC)c(F)c1 ZINC000575317605 430078919 /nfs/dbraw/zinc/07/89/19/430078919.db2.gz OXXKMLXLHVSRRX-UHFFFAOYSA-N 0 0 319.380 2.722 10 0 DFAERN Cc1c(C(F)(F)F)ccc(C(F)(F)F)c1S(N)(=O)=O ZINC000575381263 430079561 /nfs/dbraw/zinc/07/95/61/430079561.db2.gz QZHLCYRDHCHTHB-UHFFFAOYSA-N 0 0 307.215 2.680 10 0 DFAERN COC(=O)c1cc(N)c(Br)c(OC(F)(F)F)c1 ZINC000575381400 430080177 /nfs/dbraw/zinc/08/01/77/430080177.db2.gz SZMMLMZVNDAMBW-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN COC(=O)c1cc(N)c(Br)cc1OC(F)(F)F ZINC000575381495 430080199 /nfs/dbraw/zinc/08/01/99/430080199.db2.gz XSNIDSLESWHXOP-UHFFFAOYSA-N 0 0 314.057 2.717 10 0 DFAERN O=C(OCc1ccccc1)N1CCc2cnc(Cl)nc2C1 ZINC000575442474 430084292 /nfs/dbraw/zinc/08/42/92/430084292.db2.gz SQYCNMSZLZJFIV-UHFFFAOYSA-N 0 0 303.749 2.825 10 0 DFAERN CC(=O)Oc1c[nH]c2cccc(I)c12 ZINC000575440592 430084502 /nfs/dbraw/zinc/08/45/02/430084502.db2.gz VLWCCRXNZKWKIF-UHFFFAOYSA-N 0 0 301.083 2.698 10 0 DFAERN O=c1cc[nH]c2c(I)ccc(Cl)c12 ZINC000575567136 430084888 /nfs/dbraw/zinc/08/48/88/430084888.db2.gz IJGVLFIUWAQUNH-UHFFFAOYSA-N 0 0 305.502 2.786 10 0 DFAERN CCOc1c(C#N)ccc(C(C)=O)c1I ZINC000575649385 430087007 /nfs/dbraw/zinc/08/70/07/430087007.db2.gz YWYNHOJRBRQMRU-UHFFFAOYSA-N 0 0 315.110 2.764 10 0 DFAERN COC(=O)c1ccc(N)c(C(F)(F)F)c1OC(F)(F)F ZINC000575637625 430087084 /nfs/dbraw/zinc/08/70/84/430087084.db2.gz GLHGWHPSTKOEMC-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN COC(=O)Cc1c(N)cc(OC(F)(F)F)cc1C(F)(F)F ZINC000575637540 430087196 /nfs/dbraw/zinc/08/71/96/430087196.db2.gz CTIHTJWMKMDTFC-UHFFFAOYSA-N 0 0 317.185 2.902 10 0 DFAERN CCOc1cc(C(C)=O)c(I)cc1C#N ZINC000575644699 430087317 /nfs/dbraw/zinc/08/73/17/430087317.db2.gz IBTIEKIRTRFPKA-UHFFFAOYSA-N 0 0 315.110 2.764 10 0 DFAERN COC(=O)c1c(N)cc(C(F)(F)F)cc1OC(F)(F)F ZINC000575638863 430087535 /nfs/dbraw/zinc/08/75/35/430087535.db2.gz XCLXVHGSFYLUPD-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN COc1ccc(/N=c2\oc3c(cccc3OC)cc2C(N)=O)cc1 ZINC000026842763 277399467 /nfs/dbraw/zinc/39/94/67/277399467.db2.gz SKAULBOQKSTNME-ZZEZOPTASA-N 0 0 324.336 2.781 10 0 DFAERN C[C@@]1(Cc2ccccc2)CCCN1C(=O)c1cnn2ccncc12 ZINC000193843538 279164578 /nfs/dbraw/zinc/16/45/78/279164578.db2.gz WHBUFUBRUSTRND-IBGZPJMESA-N 0 0 320.396 2.967 10 0 DFAERN CCN(CC)c1nc(Cl)cnc1I ZINC000095933509 279169943 /nfs/dbraw/zinc/16/99/43/279169943.db2.gz JLDDCUCIHGTBGF-UHFFFAOYSA-N 0 0 311.554 2.581 10 0 DFAERN C[C@H](C(=O)N1CCc2ccccc21)N1CCCc2c(N)cccc21 ZINC000261901616 289306263 /nfs/dbraw/zinc/30/62/63/289306263.db2.gz WASKXZOCOQZORE-CQSZACIVSA-N 0 0 321.424 2.999 10 0 DFAERN Cc1cccc2c1NC(=O)[C@]21CCN(C(=O)OC(C)(C)C)C1 ZINC000299889883 302059621 /nfs/dbraw/zinc/05/96/21/302059621.db2.gz QGFSRAZNVOEWDK-KRWDZBQOSA-N 0 0 302.374 2.826 10 0 DFAERN COC(=O)/C=C(\Oc1c(Cl)cccc1Cl)C(=O)OC ZINC000584602780 337371199 /nfs/dbraw/zinc/37/11/99/337371199.db2.gz XOOYLZIIHKQOMF-TWGQIWQCSA-N 0 0 305.113 2.602 10 0 DFAERN COc1c(F)cc(NC(=O)Cc2cccc3nccn32)cc1F ZINC000584605533 337371528 /nfs/dbraw/zinc/37/15/28/337371528.db2.gz RXYYPOHQGVHXPO-UHFFFAOYSA-N 0 0 317.295 2.802 10 0 DFAERN CCNC(=O)c1nc2cccnn2c1-c1ccc(Cl)c(F)c1 ZINC000584605791 337371566 /nfs/dbraw/zinc/37/15/66/337371566.db2.gz KMAXAJFXSIHYPS-UHFFFAOYSA-N 0 0 318.739 2.939 10 0 DFAERN CCNC(=O)c1nc2cccnn2c1-c1ccc(Cl)cc1 ZINC000584605952 337371608 /nfs/dbraw/zinc/37/16/08/337371608.db2.gz SNPDIBMAAUTAIH-UHFFFAOYSA-N 0 0 300.749 2.799 10 0 DFAERN FC(F)(F)Oc1cccc(N2CCC3(CC2)OCCO3)c1 ZINC000584615648 337372701 /nfs/dbraw/zinc/37/27/01/337372701.db2.gz XYMJKOWOLBKGLX-UHFFFAOYSA-N 0 0 303.280 2.929 10 0 DFAERN COC(=O)C[C@@H]1CC(=O)c2cc(Br)cc(F)c21 ZINC000584618804 337373227 /nfs/dbraw/zinc/37/32/27/337373227.db2.gz VGCIEGCFELMVRO-LURJTMIESA-N 0 0 301.111 2.821 10 0 DFAERN CN1c2cc(-n3cnc(Br)c3)ccc2C(C)(C)C1=O ZINC000584625780 337375644 /nfs/dbraw/zinc/37/56/44/337375644.db2.gz TWOFHXCMLCBGIT-UHFFFAOYSA-N 0 0 320.190 2.889 10 0 DFAERN CCOC(=O)[C@@H](Cc1ccccc1)c1cc(OC)c(N)cn1 ZINC000584628831 337376518 /nfs/dbraw/zinc/37/65/18/337376518.db2.gz UFSKUPGPQDOXDY-ZDUSSCGKSA-N 0 0 300.358 2.562 10 0 DFAERN CCC[C@H](C)NC(=O)c1cc(Br)c(C)[nH]c1=O ZINC000584632755 337377248 /nfs/dbraw/zinc/37/72/48/337377248.db2.gz JZGJFFIHQKLVTJ-ZETCQYMHSA-N 0 0 301.184 2.777 10 0 DFAERN Cc1[nH]c(=O)c(C(=O)NCc2ccccc2)cc1Br ZINC000584633125 337377489 /nfs/dbraw/zinc/37/74/89/337377489.db2.gz UHCMTJHNKCAHTH-UHFFFAOYSA-N 0 0 321.174 2.788 10 0 DFAERN Clc1ccc2c(n1)nc(Cl)nc2N1C[C@H]2CC[C@@H](C1)O2 ZINC000584654613 337377742 /nfs/dbraw/zinc/37/77/42/337377742.db2.gz VKLROLGKWBQGCG-OCAPTIKFSA-N 0 0 311.172 2.699 10 0 DFAERN O=Cc1cc(-n2ccc3ccncc32)ncc1Br ZINC000584636656 337379236 /nfs/dbraw/zinc/37/92/36/337379236.db2.gz JXQXVCPBPBZETG-UHFFFAOYSA-N 0 0 302.131 2.996 10 0 DFAERN FC1(c2cc(Br)nc(Br)c2)COC1 ZINC000584648711 337380381 /nfs/dbraw/zinc/38/03/81/337380381.db2.gz MAYHLLBBWYSTQP-UHFFFAOYSA-N 0 0 310.948 2.802 10 0 DFAERN COC(=O)[C@H](Nc1ccc(Br)cc1)c1cnn(C)c1 ZINC000037960500 518013011 /nfs/dbraw/zinc/01/30/11/518013011.db2.gz IBLARXOVJDSDAZ-GFCCVEGCSA-N 0 0 324.178 2.509 10 0 DFAERN Cc1nc(CN(C)C(=O)c2cc(=O)[nH]c(C3CC3)c2)cs1 ZINC000329974208 534341019 /nfs/dbraw/zinc/34/10/19/534341019.db2.gz XDFLODGTLWPJDM-UHFFFAOYSA-N 0 0 303.387 2.702 10 0 DFAERN O=C(C[C@@H]1CCCCNC1=O)N1CCC[C@H]1c1ccncc1 ZINC000328750429 534686698 /nfs/dbraw/zinc/68/66/98/534686698.db2.gz BZDGWKRYZAOCTQ-GJZGRUSLSA-N 0 0 301.390 2.892 10 0 DFAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CCOC[C@@H]1c1ccccc1 ZINC000328686467 534686994 /nfs/dbraw/zinc/68/69/94/534686994.db2.gz YHDYXSMMUBEYNX-JKSUJKDBSA-N 0 0 316.401 2.876 10 0 DFAERN Cc1ccc(OCC2N=NC(=S)N2)c(Br)c1 ZINC000026473372 525453038 /nfs/dbraw/zinc/45/30/38/525453038.db2.gz SXDBTQKEHOEEFX-UHFFFAOYSA-N 0 0 300.181 2.743 10 0 DFAERN CC1CCC(NC(=O)CN2CCCc3c(N)cccc32)CC1 ZINC000261813935 535264607 /nfs/dbraw/zinc/26/46/07/535264607.db2.gz ADZHVGCNGPAIPZ-UHFFFAOYSA-N 0 0 301.434 2.716 10 0 DFAERN O=C([O-])CC[NH2+]Cc1cc(Br)ccc1OC(F)F ZINC000037252371 597133922 /nfs/dbraw/zinc/13/39/22/597133922.db2.gz ANVDRGAJDOLKNW-UHFFFAOYSA-N 0 0 324.121 2.615 10 0 DFAERN Cc1nn(C)c(Cl)c1CN(CCC(=O)[O-])Cc1ccccc1 ZINC000692427894 599811684 /nfs/dbraw/zinc/81/16/84/599811684.db2.gz LTWVPFLFMBGJSI-UHFFFAOYSA-N 0 0 321.808 2.859 10 0 DFAERN CN(Cc1cc(C(=O)[O-])co1)[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000390819966 602340579 /nfs/dbraw/zinc/34/05/79/602340579.db2.gz VFTOPWIIIKNUCG-INIZCTEOSA-N 0 0 314.385 2.684 10 0 DFAERN C[C@@H]1C[C@H]([NH2+]Cc2ccoc2C(=O)[O-])CN1Cc1ccccc1 ZINC000398061534 605116758 /nfs/dbraw/zinc/11/67/58/605116758.db2.gz WSLGZOHVUQPQFW-CJNGLKHVSA-N 0 0 314.385 2.730 10 0 DFAERN Cc1cnn(C)c1CC(=O)NCc1ccc(F)c(F)c1Cl ZINC000095565884 185380234 /nfs/dbraw/zinc/38/02/34/185380234.db2.gz QASWZDSCRADHQA-UHFFFAOYSA-N 0 0 313.735 2.519 10 0 DFAERN C[S@](=O)Cc1cc(Cl)cc(Nc2ncnc(Cl)n2)c1 ZINC000219091706 398346469 /nfs/dbraw/zinc/34/64/69/398346469.db2.gz NKBBVMGJURQILA-IBGZPJMESA-N 0 0 317.201 2.801 10 0 DFAERN C[C@@](CO)(COCc1ccccc1)C(=O)OCc1ccccc1 ZINC000002576344 398347741 /nfs/dbraw/zinc/34/77/41/398347741.db2.gz YBXFUNREBPGFOE-LJQANCHMSA-N 0 0 314.381 2.945 10 0 DFAERN CCc1cc(C(F)(F)F)cc(S(N)(=O)=O)c1C(F)(F)F ZINC000514281127 398357594 /nfs/dbraw/zinc/35/75/94/398357594.db2.gz NGSCQTXHKXMZPC-UHFFFAOYSA-N 0 0 321.242 2.934 10 0 DFAERN CCc1cc(C(F)(F)F)c(C(F)(F)F)c(S(N)(=O)=O)c1 ZINC000514281252 398357734 /nfs/dbraw/zinc/35/77/34/398357734.db2.gz VSGNDPNOWNFCCA-UHFFFAOYSA-N 0 0 321.242 2.934 10 0 DFAERN NNc1ccnc2c(Cl)cc(I)cc12 ZINC000232154537 398358333 /nfs/dbraw/zinc/35/83/33/398358333.db2.gz MNBHOOCLTIHRIJ-UHFFFAOYSA-N 0 0 319.533 2.778 10 0 DFAERN COc1ncc(Cl)c2c(I)cn(C)c21 ZINC000226133597 398350554 /nfs/dbraw/zinc/35/05/54/398350554.db2.gz ZABKEADHYRSVMU-UHFFFAOYSA-N 0 0 322.533 2.840 10 0 DFAERN Cc1ccc(NC(=O)CN2CCC[C@H](n3cccn3)C2)cc1C ZINC000328710941 231316721 /nfs/dbraw/zinc/31/67/21/231316721.db2.gz REAWJQAHOXZYCH-KRWDZBQOSA-N 0 0 312.417 2.776 10 0 DFAERN O=C1C[C@H](c2cc(Br)c(Br)s2)N1 ZINC000227975198 398353437 /nfs/dbraw/zinc/35/34/37/398353437.db2.gz HWLQKODULWTORP-SCSAIBSYSA-N 0 0 310.998 2.834 10 0 DFAERN CO[C@H](C)Cn1ncc2ccc(I)cc21 ZINC000228630732 398354216 /nfs/dbraw/zinc/35/42/16/398354216.db2.gz ZIMBYQLCBYLJDY-MRVPVSSYSA-N 0 0 316.142 2.676 10 0 DFAERN CCC1(Nc2ncncc2I)CCC1 ZINC000229511797 398355129 /nfs/dbraw/zinc/35/51/29/398355129.db2.gz ISGKZNWKBMTTIP-UHFFFAOYSA-N 0 0 303.147 2.826 10 0 DFAERN CCc1nnc([C@@H]2CN(C[C@H]3CCCC(F)(F)C3)CCO2)o1 ZINC000328740252 231326756 /nfs/dbraw/zinc/32/67/56/231326756.db2.gz LRDIBVVAGMDSKW-RYUDHWBXSA-N 0 0 315.364 2.831 10 0 DFAERN Ic1nsc(Cc2cccs2)n1 ZINC000230110955 398355790 /nfs/dbraw/zinc/35/57/90/398355790.db2.gz IBLSJMIHSZXCAU-UHFFFAOYSA-N 0 0 308.169 2.795 10 0 DFAERN Cc1nnc([C@H]2CCCCN2C(=O)c2ccc3c(c2)COC3)[nH]1 ZINC000328754878 231331825 /nfs/dbraw/zinc/33/18/25/231331825.db2.gz SRAMZCBZFZLGAF-OAHLLOKOSA-N 0 0 312.373 2.511 10 0 DFAERN CCOC(=O)[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1O ZINC000527391833 398361285 /nfs/dbraw/zinc/36/12/85/398361285.db2.gz WCZPGYYJTNXMHL-AWEZNQCLSA-N 0 0 313.353 2.753 10 0 DFAERN CCOC(=O)[C@H](Cc1ccccc1)C(=O)Nc1ccccc1O ZINC000527391834 398361325 /nfs/dbraw/zinc/36/13/25/398361325.db2.gz WCZPGYYJTNXMHL-CQSZACIVSA-N 0 0 313.353 2.753 10 0 DFAERN C[C@H](O)[C@H](C)Sc1ccc(I)cc1N ZINC000235604685 398361393 /nfs/dbraw/zinc/36/13/93/398361393.db2.gz WHALGYGHIDMXGI-BQBZGAKWSA-N 0 0 323.199 2.735 10 0 DFAERN Nc1nnc(-c2cc(Cl)ccc2I)o1 ZINC000236381971 398361401 /nfs/dbraw/zinc/36/14/01/398361401.db2.gz VMIBFILMURPVSI-UHFFFAOYSA-N 0 0 321.505 2.577 10 0 DFAERN Nc1cc(Br)ccc1-c1nc([C@@H]2CCOC2)no1 ZINC000087803996 185232486 /nfs/dbraw/zinc/23/24/86/185232486.db2.gz CSNDKICVQSJOJK-SSDOTTSWSA-N 0 0 310.151 2.585 10 0 DFAERN Cc1cc(C(F)(F)F)nc(N2CC[C@H](Oc3ccncc3)C2)n1 ZINC000329275462 231486969 /nfs/dbraw/zinc/48/69/69/231486969.db2.gz BOMVNAVGTFLFEI-LBPRGKRZSA-N 0 0 324.306 2.857 10 0 DFAERN COC(=O)Cc1ccc(Cl)c(I)c1 ZINC000238391425 398377458 /nfs/dbraw/zinc/37/74/58/398377458.db2.gz QDOKKCYHSTVKGQ-UHFFFAOYSA-N 0 0 310.518 2.660 10 0 DFAERN COc1cncc(OC(F)(F)F)c1I ZINC000238347330 398377717 /nfs/dbraw/zinc/37/77/17/398377717.db2.gz JFRYGGJKERZPNF-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN COc1nccc(OC(F)(F)F)c1I ZINC000238428211 398377742 /nfs/dbraw/zinc/37/77/42/398377742.db2.gz VYULREPYAAFDSB-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN Cc1cc(OC(F)(F)F)cc(I)n1 ZINC000238494770 398378196 /nfs/dbraw/zinc/37/81/96/398378196.db2.gz IAHBUPYZAWCXEK-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN Cc1ccc(I)nc1OC(F)(F)F ZINC000238504536 398378431 /nfs/dbraw/zinc/37/84/31/398378431.db2.gz FYHNEJOJAAEMIZ-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN O=C([O-])N(C[C@H](O)C[NH+]1CCCCC1)c1cccc(Cl)c1 ZINC000090697058 185309748 /nfs/dbraw/zinc/30/97/48/185309748.db2.gz WTPIRBSLQAXWML-CQSZACIVSA-N 0 0 312.797 2.671 10 0 DFAERN COc1ccc(C(N=Nc2ccccn2)c2cnccn2)cc1 ZINC000013606728 398388626 /nfs/dbraw/zinc/38/86/26/398388626.db2.gz JISRHXIWHDSCOY-OQKWZONESA-N 0 0 305.341 2.745 10 0 DFAERN O=C(c1ccnn1C1CCCC1)N1CCC[C@@H](n2cccn2)C1 ZINC000330093286 231709077 /nfs/dbraw/zinc/70/90/77/231709077.db2.gz ZOEAAGGBYCACCX-OAHLLOKOSA-N 0 0 313.405 2.672 10 0 DFAERN CN1CCN(C(=O)C[C@@H]2CCCCC(=O)N2)Cc2ccccc21 ZINC000328646479 530068354 /nfs/dbraw/zinc/06/83/54/530068354.db2.gz HHOZVKDGDVVANU-HNNXBMFYSA-N 0 0 315.417 2.754 10 0 DFAERN CCCS(=O)(=O)Nc1cc(Cl)c(Br)cn1 ZINC000306787848 398509959 /nfs/dbraw/zinc/50/99/59/398509959.db2.gz RARZKVIYBXLKCD-UHFFFAOYSA-N 0 0 313.604 2.649 10 0 DFAERN OC[C@@H]1CC[C@@H](c2ccc(I)cc2)O1 ZINC000307448110 398511677 /nfs/dbraw/zinc/51/16/77/398511677.db2.gz YIFPQEPXLJCJPC-QWRGUYRKSA-N 0 0 304.127 2.504 10 0 DFAERN Cc1cccc(C(C)C)c1N1C(=N)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000033543321 398545415 /nfs/dbraw/zinc/54/54/15/398545415.db2.gz AMZJLZWRWIQTGX-OLZOCXBDSA-N 0 0 324.471 2.772 10 0 DFAERN Nc1ccc(NC(=O)COCC(F)(F)C(F)F)c(Cl)c1 ZINC000034958334 398549801 /nfs/dbraw/zinc/54/98/01/398549801.db2.gz AOIINZLQTYQDGD-UHFFFAOYSA-N 0 0 314.666 2.778 10 0 DFAERN CCCCN(CCCC)S(=O)(=O)c1ccc(F)c(N)c1 ZINC000034958026 398549944 /nfs/dbraw/zinc/54/99/44/398549944.db2.gz ZYLZBZXVRRPLGF-UHFFFAOYSA-N 0 0 302.415 2.999 10 0 DFAERN O=C(CSCc1cccc2c1Cc1ccccc1-2)NCCO ZINC000034634071 398548693 /nfs/dbraw/zinc/54/86/93/398548693.db2.gz WJBBJIYDJRDNFW-UHFFFAOYSA-N 0 0 313.422 2.600 10 0 DFAERN Cc1c(N)onc1-c1cccc(I)c1 ZINC000036937132 398553809 /nfs/dbraw/zinc/55/38/09/398553809.db2.gz TZHPSEPYKKGGBX-UHFFFAOYSA-N 0 0 300.099 2.837 10 0 DFAERN Cc1ccc(OCCn2c3ccccc3c(=O)oc2=O)cc1C ZINC000039288663 398559292 /nfs/dbraw/zinc/55/92/92/398559292.db2.gz YJYUXCAKALXMIY-UHFFFAOYSA-N 0 0 311.337 2.651 10 0 DFAERN O=C(c1ccc(I)cc1)[C@H]1CCOC1 ZINC000040941702 398563738 /nfs/dbraw/zinc/56/37/38/398563738.db2.gz MVFDHWKNMKAGED-VIFPVBQESA-N 0 0 302.111 2.510 10 0 DFAERN COc1ccc(-n2nnc(CO)c2-c2cccc(C)c2)cc1F ZINC000070457323 190897052 /nfs/dbraw/zinc/89/70/52/190897052.db2.gz PNRUEVOJNBHKAL-UHFFFAOYSA-N 0 0 313.332 2.883 10 0 DFAERN CNc1ncc(Br)cc1C(=O)N[C@@H]1CCC[C@@H]1C ZINC000071211560 190942552 /nfs/dbraw/zinc/94/25/52/190942552.db2.gz JJPSGEHTEZXNDW-GZMMTYOYSA-N 0 0 312.211 2.804 10 0 DFAERN COCCCS(=O)(=O)Nc1cc(Br)ccc1C ZINC000071236179 190947100 /nfs/dbraw/zinc/94/71/00/190947100.db2.gz JLXGTUOYYVSTEW-UHFFFAOYSA-N 0 0 322.224 2.536 10 0 DFAERN Cc1ccc(=O)n([C@@H](C)C(=O)Nc2cc(Cl)ccc2C)n1 ZINC000044394907 398642535 /nfs/dbraw/zinc/64/25/35/398642535.db2.gz VRWBBEXKEYZILP-NSHDSACASA-N 0 0 305.765 2.713 10 0 DFAERN Cc1ccc(=O)n([C@@H](C)C(=O)Nc2cccc3ccccc32)n1 ZINC000044394983 398642737 /nfs/dbraw/zinc/64/27/37/398642737.db2.gz RDWAQNKKEFCEJC-ZDUSSCGKSA-N 0 0 307.353 2.905 10 0 DFAERN O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)c1ccco1 ZINC000044440923 398643684 /nfs/dbraw/zinc/64/36/84/398643684.db2.gz GDSLBUMDFCYBJG-UHFFFAOYSA-N 0 0 318.804 2.934 10 0 DFAERN O=C(CC1CCCC1)N[C@H]1CCCC[C@H]1N1C(=O)CSC1=O ZINC000044449454 398644225 /nfs/dbraw/zinc/64/42/25/398644225.db2.gz GCEJRNHLBLCOHK-QWHCGFSZSA-N 0 0 324.446 2.690 10 0 DFAERN Cc1cccc(C)c1NC(=O)C1CCN(C(=O)NC2CC2)CC1 ZINC000044458000 398644287 /nfs/dbraw/zinc/64/42/87/398644287.db2.gz IRMOFCFAJOLLGE-UHFFFAOYSA-N 0 0 315.417 2.826 10 0 DFAERN CC(C)(C)CC(=O)N[C@@H]1CCCC[C@@H]1N1C(=O)CSC1=O ZINC000044449419 398644408 /nfs/dbraw/zinc/64/44/08/398644408.db2.gz GRAFPRCUYTYWAG-MNOVXSKESA-N 0 0 312.435 2.545 10 0 DFAERN Cc1ccc(C)c(NC(=O)C2CCN(C(=O)NC3CC3)CC2)c1 ZINC000044457998 398644456 /nfs/dbraw/zinc/64/44/56/398644456.db2.gz CKXSSFDLNNTNSL-UHFFFAOYSA-N 0 0 315.417 2.826 10 0 DFAERN O=C(Nc1cccc(Cl)c1)C1CCN(C(=O)NC2CC2)CC1 ZINC000044457951 398644465 /nfs/dbraw/zinc/64/44/65/398644465.db2.gz OQTHRFMVFUMSET-UHFFFAOYSA-N 0 0 321.808 2.863 10 0 DFAERN COc1cc2cccnc2c(NC(=O)COc2cccnc2)c1 ZINC000044450715 398644555 /nfs/dbraw/zinc/64/45/55/398644555.db2.gz HOEYBGPWENBUSU-UHFFFAOYSA-N 0 0 309.325 2.656 10 0 DFAERN O=C1Nc2cc(Br)ccc2[C@@]1(O)c1ccccc1 ZINC000044713080 398653040 /nfs/dbraw/zinc/65/30/40/398653040.db2.gz OAABHJJJUZBACO-AWEZNQCLSA-N 0 0 304.143 2.637 10 0 DFAERN CC(C)(C)OC(=O)N1CC(O)(c2cc(F)cc(F)c2F)C1 ZINC000381860052 398660198 /nfs/dbraw/zinc/66/01/98/398660198.db2.gz IMIFDJOVLVRGFL-UHFFFAOYSA-N 0 0 303.280 2.542 10 0 DFAERN CC(C)(C)OC(=O)NCCNc1ncc(N)c2ccccc21 ZINC000096834468 398663743 /nfs/dbraw/zinc/66/37/43/398663743.db2.gz XATHQLHEKLLOFV-UHFFFAOYSA-N 0 0 302.378 2.754 10 0 DFAERN Cc1nc2ncnn2c2ccn(-c3ccc(C(C)C)cc3)c(=O)c12 ZINC000072449378 191169655 /nfs/dbraw/zinc/16/96/55/191169655.db2.gz MNOVBSBLLUVICI-UHFFFAOYSA-N 0 0 319.368 2.860 10 0 DFAERN O=C(NCC1CC1)c1ccc(-c2ccc(Cl)cc2)[nH]c1=O ZINC000072450784 191170371 /nfs/dbraw/zinc/17/03/71/191170371.db2.gz UKZJGALHYGHQFT-UHFFFAOYSA-N 0 0 302.761 2.835 10 0 DFAERN CCc1c(C)nc2n(c1=O)CN(C1CC1)CN2c1cccc(C)c1 ZINC000072442675 191167204 /nfs/dbraw/zinc/16/72/04/191167204.db2.gz JOWNVGZMDICNCC-UHFFFAOYSA-N 0 0 324.428 2.954 10 0 DFAERN Cc1nc(N2CCCCC2)ncc1C(=O)Nc1ccc(O)cc1 ZINC000072464974 191173880 /nfs/dbraw/zinc/17/38/80/191173880.db2.gz QJZBORIHUKMKKQ-UHFFFAOYSA-N 0 0 312.373 2.733 10 0 DFAERN CCOc1cc(OC)c(I)cc1OC ZINC000396117286 398679375 /nfs/dbraw/zinc/67/93/75/398679375.db2.gz FITVBHGGROMHKV-UHFFFAOYSA-N 0 0 308.115 2.707 10 0 DFAERN CCc1cc2c(ncn([C@@H](C)C(=O)OCC(C)C)c2=O)s1 ZINC000001945049 180903328 /nfs/dbraw/zinc/90/33/28/180903328.db2.gz RMUATYQWBXEWGM-JTQLQIEISA-N 0 0 308.403 2.781 10 0 DFAERN COc1ccc(C2CNC(=O)NC2)cc1O[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000003796049 181046469 /nfs/dbraw/zinc/04/64/69/181046469.db2.gz LITNEAPWQHVPOK-GHJWDPDVSA-N 0 0 316.401 2.659 10 0 DFAERN CCCS(=O)(=O)Nc1ccc(-c2cn3c(n2)SCC3)cc1 ZINC000004249143 181087810 /nfs/dbraw/zinc/08/78/10/181087810.db2.gz UOWLNNRAUGZNHC-UHFFFAOYSA-N 0 0 323.443 2.808 10 0 DFAERN O=c1[nH]c2ccc(Cl)cc2c(=O)n1CCc1cccs1 ZINC000073658248 191337544 /nfs/dbraw/zinc/33/75/44/191337544.db2.gz SRSVPKLDPPQKEW-UHFFFAOYSA-N 0 0 306.774 2.647 10 0 DFAERN O=c1[nH]c2ccc(Cl)cc2c(=O)n1CCc1ccccc1 ZINC000073658234 191337826 /nfs/dbraw/zinc/33/78/26/191337826.db2.gz NECCXMAWXYBFNO-UHFFFAOYSA-N 0 0 300.745 2.586 10 0 DFAERN O=C(N/N=C/c1c(O)cccc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000114391560 398744910 /nfs/dbraw/zinc/74/49/10/398744910.db2.gz LHNGUNAAUJRQIW-LZYBPNLTSA-N 0 0 319.704 2.718 10 0 DFAERN C=Cc1c(N)nc(-c2ccc(Cl)c(OC)c2)nc1C(=O)OC ZINC000114455681 398745297 /nfs/dbraw/zinc/74/52/97/398745297.db2.gz YDMOPWANVWJAOJ-UHFFFAOYSA-N 0 0 319.748 2.817 10 0 DFAERN CCC(=O)N(Cc1cccs1)c1cccc(-c2nn[nH]n2)c1 ZINC000114912919 398749159 /nfs/dbraw/zinc/74/91/59/398749159.db2.gz JBKFEFYMGSBUDD-UHFFFAOYSA-N 0 0 313.386 2.871 10 0 DFAERN O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccc(F)c1 ZINC000005398129 181239561 /nfs/dbraw/zinc/23/95/61/181239561.db2.gz CGSZUAZQVKAJEP-UHFFFAOYSA-N 0 0 324.311 2.826 10 0 DFAERN CC(C)OC(=O)c1ccc(CN2c3ccccc3C(=O)C2=O)cc1 ZINC000005485751 181248808 /nfs/dbraw/zinc/24/88/08/181248808.db2.gz RNHNHRMUPRISTM-UHFFFAOYSA-N 0 0 323.348 2.981 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(O)(Cc2ccccc2O)CC1 ZINC000116884833 398762440 /nfs/dbraw/zinc/76/24/40/398762440.db2.gz WYRZGZNMHXKUPC-UHFFFAOYSA-N 0 0 307.390 2.697 10 0 DFAERN O=S(=O)(NCc1ccccc1)c1ccc(-c2cocn2)cc1 ZINC000117627965 398766003 /nfs/dbraw/zinc/76/60/03/398766003.db2.gz VBTWODPJICQUJW-UHFFFAOYSA-N 0 0 314.366 2.820 10 0 DFAERN COc1ccc(C(=O)Oc2c(C=O)cccc2OC)cc1OC ZINC000005746187 181280317 /nfs/dbraw/zinc/28/03/17/181280317.db2.gz PUJWBIKOBKKAOE-UHFFFAOYSA-N 0 0 316.309 2.744 10 0 DFAERN O=C(OCc1ccccc1)N1CCC([C@@H](O)C(F)(F)F)CC1 ZINC000118867836 398773187 /nfs/dbraw/zinc/77/31/87/398773187.db2.gz SRKHMWGKDLNSKC-CYBMUJFWSA-N 0 0 317.307 2.958 10 0 DFAERN COc1ccc(CNCC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000075103556 398786038 /nfs/dbraw/zinc/78/60/38/398786038.db2.gz DFMOLUNTTGCUDP-UHFFFAOYSA-N 0 0 300.314 2.576 10 0 DFAERN Nc1ccnc(-c2cc(Br)c(Br)o2)n1 ZINC000050867357 398813800 /nfs/dbraw/zinc/81/38/00/398813800.db2.gz VODWKJQAHDUWFG-UHFFFAOYSA-N 0 0 318.956 2.844 10 0 DFAERN Cc1cc(C)cc([S@@](=O)c2c(C(C)C)nc(CO)n2C)c1 ZINC000005892140 181293522 /nfs/dbraw/zinc/29/35/22/181293522.db2.gz RMHQMSPIVDSWIM-NRFANRHFSA-N 0 0 306.431 2.819 10 0 DFAERN O=C1CSC[C@H]1Cc1ccc(I)cc1 ZINC000134564204 398865634 /nfs/dbraw/zinc/86/56/34/398865634.db2.gz UCTYKKUESSNQNO-SECBINFHSA-N 0 0 318.179 2.766 10 0 DFAERN C[C@H](c1cnn(C)c1)N(C)C(=O)N[C@@H]1CCOC2(CCCC2)C1 ZINC000180541665 199173732 /nfs/dbraw/zinc/17/37/32/199173732.db2.gz RKIYROWZEZIGLO-UKRRQHHQSA-N 0 0 320.437 2.614 10 0 DFAERN CC(C)(C)OC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O ZINC000136817025 398874714 /nfs/dbraw/zinc/87/47/14/398874714.db2.gz RWIHQGBJWNIRGF-HNNXBMFYSA-N 0 0 314.385 2.761 10 0 DFAERN CCc1nc2ccccc2c(=O)n1CCOc1ccc(C=O)cc1 ZINC000144226298 398904611 /nfs/dbraw/zinc/90/46/11/398904611.db2.gz GUWXSRCDPKRWBM-UHFFFAOYSA-N 0 0 322.364 2.850 10 0 DFAERN Cc1ccc([C@H](Nc2cncc(Br)c2)C(N)=O)cc1 ZINC000144996481 398906997 /nfs/dbraw/zinc/90/69/97/398906997.db2.gz ZMLXBHPXHMMHJE-ZDUSSCGKSA-N 0 0 320.190 2.791 10 0 DFAERN Cc1cccc([C@H](Nc2cncc(Br)c2)C(N)=O)c1 ZINC000145195644 398907648 /nfs/dbraw/zinc/90/76/48/398907648.db2.gz UWZXDERHEWOSEW-ZDUSSCGKSA-N 0 0 320.190 2.791 10 0 DFAERN CC(C)(C)OC(=O)C[C@](C)(N[S@@](=O)C(C)(C)C)C1CC1 ZINC000146270841 398909546 /nfs/dbraw/zinc/90/95/46/398909546.db2.gz IALPVBZGCKNZDU-MGPUTAFESA-N 0 0 303.468 2.939 10 0 DFAERN CC(C)(C)OC(=O)C[C@@](C)(N[S@](=O)C(C)(C)C)C1CC1 ZINC000146271029 398909466 /nfs/dbraw/zinc/90/94/66/398909466.db2.gz IALPVBZGCKNZDU-QRWLVFNGSA-N 0 0 303.468 2.939 10 0 DFAERN COc1cc(OC)cc([C@H](O)c2cccc(OC)c2OC)c1 ZINC000149044090 398916611 /nfs/dbraw/zinc/91/66/11/398916611.db2.gz UXUPJPDAIUUNEL-INIZCTEOSA-N 0 0 304.342 2.803 10 0 DFAERN CCCn1nc(I)c2cc(C#N)ccc21 ZINC000149663917 398918375 /nfs/dbraw/zinc/91/83/75/398918375.db2.gz CQOVTCKYTZSBBW-UHFFFAOYSA-N 0 0 311.126 2.923 10 0 DFAERN Nc1nc(N)c2nc(CSc3cccc(Cl)c3)cnc2n1 ZINC000005974036 181302764 /nfs/dbraw/zinc/30/27/64/181302764.db2.gz XHWJTTUZCGFEJM-UHFFFAOYSA-N 0 0 318.793 2.530 10 0 DFAERN COCCOC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1 ZINC000006180244 181317799 /nfs/dbraw/zinc/31/77/99/181317799.db2.gz LUEDPRDFISUAAJ-UHFFFAOYSA-N 0 0 313.353 2.671 10 0 DFAERN Cc1ccc(-c2nc(I)no2)cc1C ZINC000158606783 398958260 /nfs/dbraw/zinc/95/82/60/398958260.db2.gz VZSYIQMFFGMHFB-UHFFFAOYSA-N 0 0 300.099 2.958 10 0 DFAERN Cc1cc(C)cc([C@H]2CCN(C(=O)c3cnn4ccncc34)C2)c1 ZINC000193802320 201127042 /nfs/dbraw/zinc/12/70/42/201127042.db2.gz JEYGRZJTWVQRPC-HNNXBMFYSA-N 0 0 320.396 2.976 10 0 DFAERN CCCCC(=O)Nc1ccc(C(=O)N[C@@H]2CCSC2=O)cc1 ZINC000006396694 181336945 /nfs/dbraw/zinc/33/69/45/181336945.db2.gz SNRSTYFETSXOIM-CYBMUJFWSA-N 0 0 320.414 2.577 10 0 DFAERN C[C@@H]1C(c2ccccc2)=[N+]([O-])[C@](C)(c2ccc(F)cc2)N1O ZINC000165307540 398991585 /nfs/dbraw/zinc/99/15/85/398991585.db2.gz WOUWSNZWXKYVOL-SJKOYZFVSA-N 0 0 301.341 2.983 10 0 DFAERN O=C1Sc2cc3ccccc3cc2C(=O)N2CCS[C@@H]12 ZINC000006584540 181358042 /nfs/dbraw/zinc/35/80/42/181358042.db2.gz KDSWEGBWFQAECO-AWEZNQCLSA-N 0 0 301.392 2.987 10 0 DFAERN COc1ccccc1CNC(=O)c1nnc(-c2ccccc2)o1 ZINC000006821722 181394875 /nfs/dbraw/zinc/39/48/75/181394875.db2.gz YFMXLWXYLOUOSW-UHFFFAOYSA-N 0 0 309.325 2.675 10 0 DFAERN CCc1nnc(NC(=O)Cc2noc3ccc(C)cc23)s1 ZINC000006839455 181397782 /nfs/dbraw/zinc/39/77/82/181397782.db2.gz PWADIROKMSTEAI-UHFFFAOYSA-N 0 0 302.359 2.731 10 0 DFAERN O=C(Nc1ccc2c(c1)COC2)c1ncoc1[C@@H]1CCCO1 ZINC000092051444 193148001 /nfs/dbraw/zinc/14/80/01/193148001.db2.gz MAYWDVGEJDJKRE-ZDUSSCGKSA-N 0 0 300.314 2.809 10 0 DFAERN COc1ccc(C(=O)N[C@@H]2CC[N@H+](Cc3ccsc3)C2)cc1 ZINC000618257183 399054064 /nfs/dbraw/zinc/05/40/64/399054064.db2.gz QTKXGTIYUCPPDS-OAHLLOKOSA-N 0 0 316.426 2.761 10 0 DFAERN O=C(Cc1ccsc1)N[C@H]1CC[N@H+](Cc2ccsc2)C1 ZINC000618257035 399054147 /nfs/dbraw/zinc/05/41/47/399054147.db2.gz PMSUNAQRUKYCGD-AWEZNQCLSA-N 0 0 306.456 2.743 10 0 DFAERN Cc1nn(C)c2nc3c(c(N)c12)C(=O)C[C@@H](c1ccccc1)C3 ZINC000618257382 399054198 /nfs/dbraw/zinc/05/41/98/399054198.db2.gz WLNVMTVQNOHGHI-LBPRGKRZSA-N 0 0 306.369 2.772 10 0 DFAERN FCCn1ncnc1CN1CCC[C@H]1/C=C\c1ccccc1 ZINC000606441298 399070480 /nfs/dbraw/zinc/07/04/80/399070480.db2.gz FNLZAACWPRIFAG-QWGSZXSUSA-N 0 0 300.381 2.925 10 0 DFAERN O=C(NCCn1ccnc1)N1CCC[C@@H]1/C=C\c1cccs1 ZINC000606441034 399070931 /nfs/dbraw/zinc/07/09/31/399070931.db2.gz ALAFHFPLYIPDCC-GEXIGZQTSA-N 0 0 316.430 2.832 10 0 DFAERN Cc1nccc(CNCc2cc(F)cc(Br)c2)n1 ZINC000093981878 193333542 /nfs/dbraw/zinc/33/35/42/193333542.db2.gz WQJIDCQMMAYDCK-UHFFFAOYSA-N 0 0 310.170 2.976 10 0 DFAERN Cc1cccc(NC(=O)c2ccc(Br)cc2N)n1 ZINC000094042295 193340942 /nfs/dbraw/zinc/34/09/42/193340942.db2.gz RKZFFMSSKFQKLP-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H](CCOc2cnccn2)C1 ZINC000095085148 193419426 /nfs/dbraw/zinc/41/94/26/193419426.db2.gz AHAWVWASONXLQX-CYBMUJFWSA-N 0 0 307.394 2.893 10 0 DFAERN CCOC(=O)c1cc2cc(OCC)c(Br)nc2[nH]1 ZINC000095937166 193450853 /nfs/dbraw/zinc/45/08/53/193450853.db2.gz VCASXICYOLEPCY-UHFFFAOYSA-N 0 0 313.151 2.901 10 0 DFAERN C[C@H]1C[C@H](C)CN(C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)C1 ZINC000008216344 181536172 /nfs/dbraw/zinc/53/61/72/181536172.db2.gz YHZYPLNHDILGSR-SOUVJXGZSA-N 0 0 300.402 2.544 10 0 DFAERN CNC(=O)Cc1c(OC)ccc2cc(Br)ccc21 ZINC000008376816 181551942 /nfs/dbraw/zinc/55/19/42/181551942.db2.gz REJOIFXEDLJWBU-UHFFFAOYSA-N 0 0 308.175 2.899 10 0 DFAERN CC(C)(C)C(=O)Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2 ZINC000009037739 181597787 /nfs/dbraw/zinc/59/77/87/181597787.db2.gz RIKJOIXXTYDZKS-UHFFFAOYSA-N 0 0 300.402 2.966 10 0 DFAERN COCCOc1cccc(NC(=S)NC(=O)C(C)(C)C)c1 ZINC000010011039 181652502 /nfs/dbraw/zinc/65/25/02/181652502.db2.gz SDGIBTUGEAUWNC-UHFFFAOYSA-N 0 0 310.419 2.571 10 0 DFAERN OCc1c[nH]c(-c2cc(Br)c(Br)o2)n1 ZINC000062820629 399174445 /nfs/dbraw/zinc/17/44/45/399174445.db2.gz FJSIIHHGACHDQG-UHFFFAOYSA-N 0 0 321.956 2.687 10 0 DFAERN CC(C)CNC(=S)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000013828802 181904579 /nfs/dbraw/zinc/90/45/79/181904579.db2.gz JJPOBAMMXYSRBK-UHFFFAOYSA-N 0 0 311.882 2.993 10 0 DFAERN COc1cc(O)cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c1 ZINC000014728399 181967783 /nfs/dbraw/zinc/96/77/83/181967783.db2.gz YNYGAMJOLICYES-AWEZNQCLSA-N 0 0 302.282 2.519 10 0 DFAERN CCC[C@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2C)C1 ZINC000015465918 182003873 /nfs/dbraw/zinc/00/38/73/182003873.db2.gz DMSXXWICEBSOBS-LSDHHAIUSA-N 0 0 302.418 2.961 10 0 DFAERN Cc1ccc(N2C[C@@H](C(=O)NCCC(C)C)CC2=O)c(C)c1 ZINC000015465944 182004256 /nfs/dbraw/zinc/00/42/56/182004256.db2.gz OSUJYONUFKEJPT-HNNXBMFYSA-N 0 0 302.418 2.819 10 0 DFAERN CCOc1ccc(NC(=O)C2CCN(C(=O)C3CC3)CC2)cc1 ZINC000016032224 182030534 /nfs/dbraw/zinc/03/05/34/182030534.db2.gz MARFNGBGBFYBNX-UHFFFAOYSA-N 0 0 316.401 2.672 10 0 DFAERN CC[C@H](C)Oc1ncnc2[nH]cc(I)c21 ZINC000208144072 399202135 /nfs/dbraw/zinc/20/21/35/399202135.db2.gz FVGGXFSIRHZVPP-LURJTMIESA-N 0 0 317.130 2.740 10 0 DFAERN Cc1cc(O)ccc1N1C(=O)C[C@@H](Nc2cccc(F)c2)C1=O ZINC000016901772 182063961 /nfs/dbraw/zinc/06/39/61/182063961.db2.gz METLXUWBNNQEHT-CQSZACIVSA-N 0 0 314.316 2.584 10 0 DFAERN O=C(CCC1CCCCC1)NN1C(=O)c2ccccc2C1=O ZINC000018042138 182090730 /nfs/dbraw/zinc/09/07/30/182090730.db2.gz MVBSREGSWBETGR-UHFFFAOYSA-N 0 0 300.358 2.674 10 0 DFAERN Nc1ccc(Cl)c(NC(=O)CN2CCc3ccccc3C2)c1 ZINC000019775387 182147085 /nfs/dbraw/zinc/14/70/85/182147085.db2.gz MCGPNHTUNSDJKI-UHFFFAOYSA-N 0 0 315.804 2.919 10 0 DFAERN O=C(CCC1CCCCC1)Nc1ccc2c(c1)C(=O)NC2=O ZINC000019815250 182153463 /nfs/dbraw/zinc/15/34/63/182153463.db2.gz MSBMTZASIBSABO-UHFFFAOYSA-N 0 0 300.358 2.869 10 0 DFAERN Cc1ccc(NS(=O)(=O)c2cccc(C(N)=S)c2)c(C)c1 ZINC000020013922 182178276 /nfs/dbraw/zinc/17/82/76/182178276.db2.gz RMFUVTOJKULWEE-UHFFFAOYSA-N 0 0 320.439 2.738 10 0 DFAERN Cc1cc(Br)cc(C)c1O[C@@H](C)C(=O)N(C)C ZINC000020117206 182188465 /nfs/dbraw/zinc/18/84/65/182188465.db2.gz KSDLAGHCZGXJFK-JTQLQIEISA-N 0 0 300.196 2.921 10 0 DFAERN CCCNC(=O)[C@H](C)Oc1ccc(Br)cc1C=O ZINC000020310702 182205684 /nfs/dbraw/zinc/20/56/84/182205684.db2.gz LOTZNRNFYQUJIJ-VIFPVBQESA-N 0 0 314.179 2.555 10 0 DFAERN Nc1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 ZINC000020182726 182194946 /nfs/dbraw/zinc/19/49/46/182194946.db2.gz QGGYCMRADMHEOR-UHFFFAOYSA-N 0 0 308.790 2.674 10 0 DFAERN Cc1cccc(S(=O)(=O)N2CCCc3ccc(N)cc32)c1 ZINC000020182779 182194957 /nfs/dbraw/zinc/19/49/57/182194957.db2.gz NNUZSOZREZUQCP-UHFFFAOYSA-N 0 0 302.399 2.719 10 0 DFAERN COC(=O)c1ccc(Cl)c(NC(=O)c2ccccc2N)c1 ZINC000020192954 182195951 /nfs/dbraw/zinc/19/59/51/182195951.db2.gz IYMAIHGCRTYFBA-UHFFFAOYSA-N 0 0 304.733 2.961 10 0 DFAERN CC[C@H](C)NC(=O)CNc1ccc(F)cc1Br ZINC000020430868 182217137 /nfs/dbraw/zinc/21/71/37/182217137.db2.gz OIAQBOHNVAJPAT-QMMMGPOBSA-N 0 0 303.175 2.915 10 0 DFAERN NC(=S)c1ccccc1OCC(=O)Nc1ccccc1Cl ZINC000020559295 182231285 /nfs/dbraw/zinc/23/12/85/182231285.db2.gz HVVFFLKARXTEKD-UHFFFAOYSA-N 0 0 320.801 2.992 10 0 DFAERN COCCN1C[C@H](c2nc(-c3ccc(Cl)cc3)c[nH]2)CC1=O ZINC000020878195 182251634 /nfs/dbraw/zinc/25/16/34/182251634.db2.gz OXBQLHKSKRNDNW-GFCCVEGCSA-N 0 0 319.792 2.692 10 0 DFAERN O=C(c1cnc(Cl)c(Cl)c1)N1CCCC[C@@H]1CCO ZINC000021014090 182260574 /nfs/dbraw/zinc/26/05/74/182260574.db2.gz MDXJUOHOPFDRGR-SNVBAGLBSA-N 0 0 303.189 2.766 10 0 DFAERN Cc1ccsc1CN(C)S(=O)(=O)c1ccc(Cl)nc1 ZINC000021181309 182268329 /nfs/dbraw/zinc/26/83/29/182268329.db2.gz DLJIJLHIQMPJKE-UHFFFAOYSA-N 0 0 316.835 2.926 10 0 DFAERN Cc1ccc([C@H](C)NS(=O)(=O)c2ccc(Cl)nc2)o1 ZINC000021188238 182268796 /nfs/dbraw/zinc/26/87/96/182268796.db2.gz YCJXRJWQYWETRB-VIFPVBQESA-N 0 0 300.767 2.676 10 0 DFAERN C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(N)cc1Cl ZINC000021505458 182276131 /nfs/dbraw/zinc/27/61/31/182276131.db2.gz NRZZBDVQOLPVPR-UWVGGRQHSA-N 0 0 302.827 2.874 10 0 DFAERN O=S1(=O)CC[C@H](Nc2cc(C(F)(F)F)ccc2Cl)C1 ZINC000021510646 182276772 /nfs/dbraw/zinc/27/67/72/182276772.db2.gz JQIZRLHNRMFQGQ-QMMMGPOBSA-N 0 0 313.728 2.958 10 0 DFAERN Nc1ccc(NC(=O)CSc2nncs2)c(Cl)c1 ZINC000021796925 182289763 /nfs/dbraw/zinc/28/97/63/182289763.db2.gz NYEZSHNNMIPIFR-UHFFFAOYSA-N 0 0 300.796 2.505 10 0 DFAERN Nc1ccc(Cl)cc1NC(=O)CCSc1nncs1 ZINC000021815667 182292844 /nfs/dbraw/zinc/29/28/44/182292844.db2.gz IIQDCECPIDSMHF-UHFFFAOYSA-N 0 0 314.823 2.895 10 0 DFAERN CCOC(=O)c1ccc(I)cc1OCC ZINC000022001261 182302847 /nfs/dbraw/zinc/30/28/47/182302847.db2.gz PSWFNFYIHPYPCC-UHFFFAOYSA-N 0 0 320.126 2.867 10 0 DFAERN Cc1nc2cccnc2n1[C@@H]1CCN(C(=O)c2ccc(F)cc2)C1 ZINC000065271252 399240433 /nfs/dbraw/zinc/24/04/33/399240433.db2.gz CHJSKLYXIVMTQU-OAHLLOKOSA-N 0 0 324.359 2.966 10 0 DFAERN CCn1cc(Br)c(C(=O)Nc2ncccc2C)n1 ZINC000027971300 182501062 /nfs/dbraw/zinc/50/10/62/182501062.db2.gz CKGZMMKALSNAST-UHFFFAOYSA-N 0 0 309.167 2.621 10 0 DFAERN Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCOCC2)s1 ZINC000029511364 182568071 /nfs/dbraw/zinc/56/80/71/182568071.db2.gz UWWZQYCPLJSUBV-UHFFFAOYSA-N 0 0 320.389 2.659 10 0 DFAERN Cn1ccnc1SCc1ccc(C(=O)N2CCCC2)cc1 ZINC000031851780 182626181 /nfs/dbraw/zinc/62/61/81/182626181.db2.gz MSKYEZBSPUFWJS-UHFFFAOYSA-N 0 0 301.415 2.948 10 0 DFAERN Cc1c(-c2ccnc(N)n2)nnn1-c1ccc(Cl)c(Cl)c1 ZINC000036047524 182793897 /nfs/dbraw/zinc/79/38/97/182793897.db2.gz NUOKYTRAHWXXAQ-UHFFFAOYSA-N 0 0 321.171 2.922 10 0 DFAERN O=C1NCCCC[C@H]1Nc1cc(Br)ccc1F ZINC000036752051 182840807 /nfs/dbraw/zinc/84/08/07/182840807.db2.gz PXNBTMWMNUSAPG-SNVBAGLBSA-N 0 0 301.159 2.669 10 0 DFAERN CC(C)(C)OCC(=O)Nc1ccc(N)cc1Br ZINC000037285315 182877766 /nfs/dbraw/zinc/87/77/66/182877766.db2.gz BJBIJNBBYGIWGK-UHFFFAOYSA-N 0 0 301.184 2.785 10 0 DFAERN COC(=O)[C@@H](NC(C)C)c1cc(Br)ccc1F ZINC000037445939 182894378 /nfs/dbraw/zinc/89/43/78/182894378.db2.gz UPDPTZPESJJSFU-NSHDSACASA-N 0 0 304.159 2.800 10 0 DFAERN CC[C@@H](C)NC(=O)[C@@H]1CCN(c2cc(Cl)ccc2C)C1=O ZINC000037571217 182908752 /nfs/dbraw/zinc/90/87/52/182908752.db2.gz OMSZIVRPKXKFPZ-YPMHNXCESA-N 0 0 308.809 2.916 10 0 DFAERN CC(C)CNC(=O)[C@H]1CCN(c2ccc(Cl)cc2F)C1=O ZINC000037570848 182909331 /nfs/dbraw/zinc/90/93/31/182909331.db2.gz YZGNYKWEAXBJPA-LLVKDONJSA-N 0 0 312.772 2.604 10 0 DFAERN C[C@@](NCC(F)(F)F)(C(N)=O)c1cc(Cl)ccc1Cl ZINC000037972856 182946205 /nfs/dbraw/zinc/94/62/05/182946205.db2.gz WAWCHQWKRWYZLE-JTQLQIEISA-N 0 0 315.122 2.846 10 0 DFAERN CCS(=O)(=O)c1ccccc1NC[C@H](C)N1CCCCC1 ZINC000038029247 182972233 /nfs/dbraw/zinc/97/22/33/182972233.db2.gz ORZFUFLYTBDUFO-AWEZNQCLSA-N 0 0 310.463 2.767 10 0 DFAERN Cc1nccc(CNCc2cc(F)ccc2Br)n1 ZINC000038038045 182976846 /nfs/dbraw/zinc/97/68/46/182976846.db2.gz KNDHFSMYCULVQV-UHFFFAOYSA-N 0 0 310.170 2.976 10 0 DFAERN O=C(Cn1cc(Br)cn1)c1ccc(F)c(F)c1 ZINC000038054553 182983429 /nfs/dbraw/zinc/98/34/29/182983429.db2.gz JLZQCKLRIZLZGJ-UHFFFAOYSA-N 0 0 301.090 2.807 10 0 DFAERN CN(C)c1ncccc1OC[C@@H]1CCN1C(=O)OC(C)(C)C ZINC000039157054 183015126 /nfs/dbraw/zinc/01/51/26/183015126.db2.gz UOAZEZBLLWQIJL-LBPRGKRZSA-N 0 0 307.394 2.536 10 0 DFAERN O=Cc1sc(-c2scc3c2OCCO3)c2c1OCCO2 ZINC000039953778 183023589 /nfs/dbraw/zinc/02/35/89/183023589.db2.gz HPMLDCNGCAXENG-UHFFFAOYSA-N 0 0 310.352 2.832 10 0 DFAERN Cc1cc(=O)c2cccc(F)c2n1CC(=O)NCc1ccccc1 ZINC000039963629 183025766 /nfs/dbraw/zinc/02/57/66/183025766.db2.gz CIPUGAXDNHZKMH-UHFFFAOYSA-N 0 0 324.355 2.765 10 0 DFAERN Cc1cc2nc(CO)n(CC(=O)N(C)c3ccccc3)c2cc1C ZINC000040308879 183053700 /nfs/dbraw/zinc/05/37/00/183053700.db2.gz QXMLLOGRAKWKCE-UHFFFAOYSA-N 0 0 323.396 2.808 10 0 DFAERN Cc1ccnc(Nc2ncnc(Nc3cccc(C)n3)c2N)c1 ZINC000040685246 183118070 /nfs/dbraw/zinc/11/80/70/183118070.db2.gz WWYOAZWVAYJDJT-UHFFFAOYSA-N 0 0 307.361 2.953 10 0 DFAERN CC(=O)c1cccc(Nc2ncnc(-n3nc(C)cc3C)c2N)c1 ZINC000040705561 183120948 /nfs/dbraw/zinc/12/09/48/183120948.db2.gz ZRCCBQPPEYMCBV-UHFFFAOYSA-N 0 0 322.372 2.808 10 0 DFAERN Nc1c(Nc2ccccn2)ncnc1-n1cnc2ccccc21 ZINC000040779296 183133333 /nfs/dbraw/zinc/13/33/33/183133333.db2.gz IEILDKNVUKGAAF-UHFFFAOYSA-N 0 0 303.329 2.536 10 0 DFAERN Cc1ccc(Nc2ncnc(-n3nnc4ccccc43)c2N)cc1 ZINC000040782126 183133646 /nfs/dbraw/zinc/13/36/46/183133646.db2.gz PKGNANULABFXTL-UHFFFAOYSA-N 0 0 317.356 2.845 10 0 DFAERN Cc1ccc(Oc2ncnc(-n3nnc4ccccc43)c2N)cc1 ZINC000040796384 183135206 /nfs/dbraw/zinc/13/52/06/183135206.db2.gz UJDDGIVUCHEZMQ-UHFFFAOYSA-N 0 0 318.340 2.893 10 0 DFAERN Nc1c(Nc2ccc(F)c(Cl)c2)ncnc1-n1ccnc1 ZINC000040797753 183135293 /nfs/dbraw/zinc/13/52/93/183135293.db2.gz DGBWSXHYPGUXHB-UHFFFAOYSA-N 0 0 304.716 2.781 10 0 DFAERN COCCCNc1ncnc(Nc2cccc3cccnc32)c1N ZINC000040757101 183129446 /nfs/dbraw/zinc/12/94/46/183129446.db2.gz YNVBDBDQABMKST-UHFFFAOYSA-N 0 0 324.388 2.799 10 0 DFAERN Cc1nc(NC(=O)c2cn(C)c3ccccc3c2=O)sc1C ZINC000041056904 183159866 /nfs/dbraw/zinc/15/98/66/183159866.db2.gz STQUWQAIGLAMBD-UHFFFAOYSA-N 0 0 313.382 2.864 10 0 DFAERN COc1ccc(CCNC(=O)C(C)(C)Br)cc1 ZINC000041697088 183217473 /nfs/dbraw/zinc/21/74/73/183217473.db2.gz ZYRCGAMABPYXKE-UHFFFAOYSA-N 0 0 300.196 2.527 10 0 DFAERN CN(CCOc1ccc(F)cc1)C(=O)C(C)(C)Br ZINC000041673381 183215073 /nfs/dbraw/zinc/21/50/73/183215073.db2.gz DFYLSLJIDFUEFZ-UHFFFAOYSA-N 0 0 318.186 2.836 10 0 DFAERN COc1ccc(CN(C)C(=O)C(C)(C)Br)cc1 ZINC000041674319 183215663 /nfs/dbraw/zinc/21/56/63/183215663.db2.gz SUULOTFXBCGRGH-UHFFFAOYSA-N 0 0 300.196 2.827 10 0 DFAERN Nc1ccccc1C(=O)NCc1ccc(Br)cc1 ZINC000042237534 183245625 /nfs/dbraw/zinc/24/56/25/183245625.db2.gz ZLSDLOMYFGNEAX-UHFFFAOYSA-N 0 0 305.175 2.961 10 0 DFAERN Ic1cccc(OCCn2ccnc2)c1 ZINC000042274288 183249114 /nfs/dbraw/zinc/24/91/14/183249114.db2.gz GHEHYDOPKXRFGI-UHFFFAOYSA-N 0 0 314.126 2.567 10 0 DFAERN CCN(CC(=O)c1ccccc1Br)[C@@H](C)COC ZINC000042774952 183307511 /nfs/dbraw/zinc/30/75/11/183307511.db2.gz XXQQUOLHSNMVQJ-NSHDSACASA-N 0 0 314.223 2.989 10 0 DFAERN C[C@H]1c2ccsc2CCN1S(=O)(=O)c1ccc(O)cc1 ZINC000042782561 183309405 /nfs/dbraw/zinc/30/94/05/183309405.db2.gz VHNHPBCNTSDQGM-JTQLQIEISA-N 0 0 309.412 2.762 10 0 DFAERN Cc1nn(Cc2ccc3c(c2)CCO3)c(N)c1Br ZINC000043668683 183378109 /nfs/dbraw/zinc/37/81/09/183378109.db2.gz OCVIZPIYGSPDMG-UHFFFAOYSA-N 0 0 308.179 2.519 10 0 DFAERN Cc1nn(Cc2cc(Br)cs2)c(C)c1CO ZINC000043688420 183380907 /nfs/dbraw/zinc/38/09/07/183380907.db2.gz XPJQICRHHTTXDH-UHFFFAOYSA-N 0 0 301.209 2.865 10 0 DFAERN COC(=O)CCNC(=O)/C=C\c1ccc(Cl)c(Cl)c1 ZINC000103514292 193941305 /nfs/dbraw/zinc/94/13/05/193941305.db2.gz VKYARKYPMAFDBO-HYXAFXHYSA-N 0 0 302.157 2.686 10 0 DFAERN N[C@H](c1ccc(I)cc1F)C(F)(F)F ZINC000072196108 295332601 /nfs/dbraw/zinc/33/26/01/295332601.db2.gz CFNQBLFWHOGCCI-SSDOTTSWSA-N 0 0 319.039 2.992 10 0 DFAERN Fc1ccc(-c2cnc(I)nc2)cc1 ZINC000047204705 183584030 /nfs/dbraw/zinc/58/40/30/183584030.db2.gz NOUUWPKLILNYFZ-UHFFFAOYSA-N 0 0 300.074 2.887 10 0 DFAERN COc1ccc(Br)cc1C[C@H](O)c1ncccn1 ZINC000049598649 183746745 /nfs/dbraw/zinc/74/67/45/183746745.db2.gz UCHIYMCCIVTYLQ-NSHDSACASA-N 0 0 309.163 2.524 10 0 DFAERN Cc1ccc(NC(=O)c2cc(NN)ccn2)c(Br)c1 ZINC000051089225 183813660 /nfs/dbraw/zinc/81/36/60/183813660.db2.gz QWNBMXDIFJZQQN-UHFFFAOYSA-N 0 0 321.178 2.690 10 0 DFAERN Cn1c(=O)oc2cc(C(=O)c3ccc(Br)o3)ccc21 ZINC000051361801 183825628 /nfs/dbraw/zinc/82/56/28/183825628.db2.gz ZQHNXMZYDAGWTN-UHFFFAOYSA-N 0 0 322.114 2.718 10 0 DFAERN CCOC(=O)c1cnc2cc(OCC)c(OCC)cc2c1N ZINC000053994673 183919230 /nfs/dbraw/zinc/91/92/30/183919230.db2.gz PKZXPDWIMAJBLS-UHFFFAOYSA-N 0 0 304.346 2.791 10 0 DFAERN CC[C@H](CC(N)=S)NC(=O)c1ccc(Br)cc1 ZINC000054162416 183927469 /nfs/dbraw/zinc/92/74/69/183927469.db2.gz SPQNHXYKRFLJJO-SNVBAGLBSA-N 0 0 315.236 2.634 10 0 DFAERN CCN(CC)C(=O)CNc1ccc(F)cc1Br ZINC000057336935 184033650 /nfs/dbraw/zinc/03/36/50/184033650.db2.gz MYWNAQNWXJUHBU-UHFFFAOYSA-N 0 0 303.175 2.869 10 0 DFAERN O=c1cc(C(F)(F)F)nc(NCc2ccc(F)cc2F)[nH]1 ZINC000057342717 184034247 /nfs/dbraw/zinc/03/42/47/184034247.db2.gz AISJMWVELAUPAI-UHFFFAOYSA-N 0 0 305.206 2.679 10 0 DFAERN O=c1[nH]c(Nc2ccc(Br)cc2F)nc2c1CCC2 ZINC000057342980 184034296 /nfs/dbraw/zinc/03/42/96/184034296.db2.gz PUWRSFXQADQNFI-UHFFFAOYSA-N 0 0 324.153 2.904 10 0 DFAERN O=c1[nH]c(NCc2ccc(C(F)(F)F)cc2)nc2c1CCC2 ZINC000057343059 184034334 /nfs/dbraw/zinc/03/43/34/184034334.db2.gz AOXSGLOHSAKEKA-UHFFFAOYSA-N 0 0 309.291 2.890 10 0 DFAERN Nn1c2cnc(-c3ccc(Cl)cc3)n2c2ccccc2c1=O ZINC000616212967 399434729 /nfs/dbraw/zinc/43/47/29/399434729.db2.gz AVBAMLCRILKJFC-UHFFFAOYSA-N 0 0 310.744 2.683 10 0 DFAERN CN(CC1CCC1)S(=O)(=O)c1c(Cl)cc(N)cc1Cl ZINC000061455266 184171276 /nfs/dbraw/zinc/17/12/76/184171276.db2.gz JRRGLJYQRQUCCK-UHFFFAOYSA-N 0 0 323.245 2.996 10 0 DFAERN NC(=S)[C@H]1CCC[C@@H]1NC(=O)c1c(F)cccc1Cl ZINC000061885713 184191939 /nfs/dbraw/zinc/19/19/39/184191939.db2.gz WGIADCYRXREFJY-XVKPBYJWSA-N 0 0 300.786 2.664 10 0 DFAERN NC(=S)[C@@H]1CCC[C@@H]1NC(=O)c1c(F)cccc1Cl ZINC000061885717 184192062 /nfs/dbraw/zinc/19/20/62/184192062.db2.gz WGIADCYRXREFJY-XCBNKYQSSA-N 0 0 300.786 2.664 10 0 DFAERN COc1ccc(Br)cc1[C@H](O)[C@H]1CCCOC1 ZINC000062238857 184224473 /nfs/dbraw/zinc/22/44/73/184224473.db2.gz CJEHPTYVLQUVGU-TVQRCGJNSA-N 0 0 301.180 2.918 10 0 DFAERN CC(C)NC(=O)CCOc1ccc(C=O)cc1Br ZINC000062702958 184247969 /nfs/dbraw/zinc/24/79/69/184247969.db2.gz GVRPTFAETXJVRI-UHFFFAOYSA-N 0 0 314.179 2.555 10 0 DFAERN Cc1ccc(OCC2N=NC(=S)N2C)c(Br)c1 ZINC000064871763 184305465 /nfs/dbraw/zinc/30/54/65/184305465.db2.gz WUDMPLWXUMPEPS-UHFFFAOYSA-N 0 0 314.208 2.754 10 0 DFAERN Cc1ccc(CNC(=O)CCc2ccnc(N3CCCC3)c2)o1 ZINC000065270080 184320028 /nfs/dbraw/zinc/32/00/28/184320028.db2.gz ATEQSOAYJZRKMM-UHFFFAOYSA-N 0 0 313.401 2.832 10 0 DFAERN CCN(CC)C(=O)c1cc2c(s1)CC[C@H](C(=O)NC1CC1)C2 ZINC000065273234 184320557 /nfs/dbraw/zinc/32/05/57/184320557.db2.gz OYYNWJKAJMHGQD-NSHDSACASA-N 0 0 320.458 2.614 10 0 DFAERN O=C(c1ccoc1)N1CCC[C@@H](c2nncn2-c2ccccc2)C1 ZINC000065288076 184322656 /nfs/dbraw/zinc/32/26/56/184322656.db2.gz RJQWLMKHGIUXGA-CQSZACIVSA-N 0 0 322.368 2.880 10 0 DFAERN O=S(=O)(c1cccc(-c2cccc(O)c2)c1)N1CCCC1 ZINC000065340183 184325758 /nfs/dbraw/zinc/32/57/58/184325758.db2.gz SZONNKVWLDWWGP-UHFFFAOYSA-N 0 0 303.383 2.844 10 0 DFAERN C[C@H](c1ccco1)N(C)C(=O)CN1CCOc2ccccc2C1 ZINC000065490385 184353538 /nfs/dbraw/zinc/35/35/38/184353538.db2.gz FKNHNHZLTKVCMI-CQSZACIVSA-N 0 0 314.385 2.694 10 0 DFAERN OCCN1CC[C@H](c2ccc3nnccc3c2)c2ccccc21 ZINC000616589756 399487116 /nfs/dbraw/zinc/48/71/16/399487116.db2.gz LDADDVYNJGWXHQ-MRXNPFEDSA-N 0 0 305.381 2.964 10 0 DFAERN CC(C)(C)OC(=O)NCC[C@@H]1c2ccccc2CCN1C(N)=O ZINC000616584114 399487266 /nfs/dbraw/zinc/48/72/66/399487266.db2.gz NZVIZXKIROHJIX-CQSZACIVSA-N 0 0 319.405 2.579 10 0 DFAERN CC(=O)[C@@H]1CCc2ccccc2N1S(=O)(=O)c1ccccc1 ZINC000616596715 399487706 /nfs/dbraw/zinc/48/77/06/399487706.db2.gz YVXQZLLZMZOCDV-INIZCTEOSA-N 0 0 315.394 2.786 10 0 DFAERN CCOC(=O)N1CCOC[C@H](c2cccc3ncccc32)C1 ZINC000616594353 399487751 /nfs/dbraw/zinc/48/77/51/399487751.db2.gz OHVBICISEBFPJU-CYBMUJFWSA-N 0 0 300.358 2.807 10 0 DFAERN CCOC(=O)N1CCO[C@@H](c2ccccc2NC(C)=O)CC1 ZINC000616594635 399487822 /nfs/dbraw/zinc/48/78/22/399487822.db2.gz QVPLZEPCEXHHTJ-OAHLLOKOSA-N 0 0 306.362 2.565 10 0 DFAERN CS(=O)(=O)N1c2ccccc2CC[C@@H]1c1ccc(N)cc1 ZINC000616593661 399487971 /nfs/dbraw/zinc/48/79/71/399487971.db2.gz JZUSXIYXGZSBCE-MRXNPFEDSA-N 0 0 302.399 2.722 10 0 DFAERN CCOC(=O)N1CCOC[C@H](c2ccnc3ccccc32)C1 ZINC000616595332 399487982 /nfs/dbraw/zinc/48/79/82/399487982.db2.gz VCWXMVRKQXYTHU-CYBMUJFWSA-N 0 0 300.358 2.807 10 0 DFAERN CS(=O)(=O)N1CCCC[C@@H](c2cncc3ccccc32)C1 ZINC000616604454 399488356 /nfs/dbraw/zinc/48/83/56/399488356.db2.gz DPRKHGUPZLDTRP-CQSZACIVSA-N 0 0 304.415 2.764 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCC[C@@H](OC(F)(F)F)C1 ZINC000616629310 399491779 /nfs/dbraw/zinc/49/17/79/399491779.db2.gz HSGAQTXUKHYFBS-LLVKDONJSA-N 0 0 323.336 2.766 10 0 DFAERN CS(=O)(=O)N1CCCC[C@@H](c2ccc3cccnc3c2)C1 ZINC000616629313 399491895 /nfs/dbraw/zinc/49/18/95/399491895.db2.gz HWIUTCOIPUJAMT-OAHLLOKOSA-N 0 0 304.415 2.764 10 0 DFAERN CCOC(=O)N1CCCC[C@H](N(C)C(=O)OC(C)(C)C)C1 ZINC000616627939 399491926 /nfs/dbraw/zinc/49/19/26/399491926.db2.gz HJRYCOVYEOSPDK-LBPRGKRZSA-N 0 0 300.399 2.864 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCC[C@H]1OC(F)(F)F ZINC000616615669 399490174 /nfs/dbraw/zinc/49/01/74/399490174.db2.gz GATCKKVDQOBTNJ-LLVKDONJSA-N 0 0 309.309 2.724 10 0 DFAERN Nc1ccc([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1 ZINC000616618409 399490182 /nfs/dbraw/zinc/49/01/82/399490182.db2.gz YENQOYNGKCYWOA-HNNXBMFYSA-N 0 0 316.426 2.837 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCC[C@@H]1c1ccncc1 ZINC000616615959 399490223 /nfs/dbraw/zinc/49/02/23/399490223.db2.gz ZXMAXDGHYOGVJQ-MRXNPFEDSA-N 0 0 302.399 2.998 10 0 DFAERN Nc1ccccc1[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000616620467 399490287 /nfs/dbraw/zinc/49/02/87/399490287.db2.gz PIMRPAPESYLZIO-CQSZACIVSA-N 0 0 316.426 2.837 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@H](c2ccccc2C(N)=O)C1 ZINC000616618872 399490293 /nfs/dbraw/zinc/49/02/93/399490293.db2.gz RDWBPOUJHVUTLX-LBPRGKRZSA-N 0 0 304.390 2.900 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCC[C@H](c2ccno2)CC1 ZINC000616630181 399491488 /nfs/dbraw/zinc/49/14/88/399491488.db2.gz MQGZERXNQJCPGE-ZDUSSCGKSA-N 0 0 306.387 2.633 10 0 DFAERN CC(C)(C)OC(=O)N1CCNC[C@H]1c1ccc2ccnnc2c1 ZINC000616635191 399492842 /nfs/dbraw/zinc/49/28/42/399492842.db2.gz DSKQECDJFCAILY-HNNXBMFYSA-N 0 0 314.389 2.511 10 0 DFAERN CC(=O)Nc1ccccc1[C@@H]1CCCCCN1S(C)(=O)=O ZINC000616632288 399492875 /nfs/dbraw/zinc/49/28/75/399492875.db2.gz PGQJUJANOBYMCN-HNNXBMFYSA-N 0 0 310.419 2.522 10 0 DFAERN CS(=O)(=O)N1CCC[C@@H](c2ccc3ccccc3n2)CC1 ZINC000616630502 399492973 /nfs/dbraw/zinc/49/29/73/399492973.db2.gz ZPSFKIYUDOPSIX-CQSZACIVSA-N 0 0 304.415 2.764 10 0 DFAERN CC(C)(C)OC(=O)N1CCNC[C@@H]1c1ccc2nnccc2c1 ZINC000616636412 399493262 /nfs/dbraw/zinc/49/32/62/399493262.db2.gz MRXZLTWJMNYOAO-OAHLLOKOSA-N 0 0 314.389 2.511 10 0 DFAERN CC(=O)N1CCOC[C@@H]1c1cccc(NC(=O)OC(C)(C)C)c1 ZINC000616638311 399493737 /nfs/dbraw/zinc/49/37/37/399493737.db2.gz FOQUDXBGQVWGQM-OAHLLOKOSA-N 0 0 320.389 2.953 10 0 DFAERN CCOC(=O)c1ccccc1[C@@H]1CCOCCN1C(=O)OCC ZINC000616656996 399495135 /nfs/dbraw/zinc/49/51/35/399495135.db2.gz LHFMUAWXIMHZFO-HNNXBMFYSA-N 0 0 321.373 2.783 10 0 DFAERN CCOC(=O)c1ccccc1[C@@H]1CN(C(=O)OCC)CCCO1 ZINC000616653227 399495258 /nfs/dbraw/zinc/49/52/58/399495258.db2.gz ZCQMKUIGBUJXOT-HNNXBMFYSA-N 0 0 321.373 2.783 10 0 DFAERN CCOC(=O)N1CCO[C@@H](c2cc3ccccc3nn2)CC1 ZINC000616666436 399496412 /nfs/dbraw/zinc/49/64/12/399496412.db2.gz RWGAIKXTCKDLOL-OAHLLOKOSA-N 0 0 301.346 2.550 10 0 DFAERN CC(=O)Nc1cccc([C@H]2CCN(CCO)c3ccccc32)c1 ZINC000616675041 399496807 /nfs/dbraw/zinc/49/68/07/399496807.db2.gz JYDHFZDWPDIRLT-QGZVFWFLSA-N 0 0 310.397 2.979 10 0 DFAERN COc1ccc([C@@H]2Cc3ccccc3N(S(C)(=O)=O)C2)cc1 ZINC000616674830 399497069 /nfs/dbraw/zinc/49/70/69/399497069.db2.gz XTNXGZWQHHDFSX-OAHLLOKOSA-N 0 0 317.410 2.801 10 0 DFAERN COC(=O)N1CCc2ccccc2[C@@H]1c1ccc(CCO)cc1 ZINC000616677284 399497823 /nfs/dbraw/zinc/49/78/23/399497823.db2.gz JHYJQKZRDWWMTP-SFHVURJKSA-N 0 0 311.381 2.935 10 0 DFAERN NC(=O)N1CCc2ccccc2[C@H]1c1cccc2ccnnc21 ZINC000616680661 399498114 /nfs/dbraw/zinc/49/81/14/399498114.db2.gz OAMFDLBQGFGHAA-KRWDZBQOSA-N 0 0 304.353 2.656 10 0 DFAERN CC(=O)Nc1ccc([C@H]2CNc3ccccc3N2CCO)cc1 ZINC000616683028 399498437 /nfs/dbraw/zinc/49/84/37/399498437.db2.gz BDMZTNAXRXZAFH-GOSISDBHSA-N 0 0 311.385 2.611 10 0 DFAERN NC(=O)N1C[C@@H](c2cccc3ccnnc32)Nc2ccccc21 ZINC000616692687 399499904 /nfs/dbraw/zinc/49/99/04/399499904.db2.gz MAWHPLQJAZMHKC-AWEZNQCLSA-N 0 0 305.341 2.682 10 0 DFAERN COc1ccc([C@H]2CNc3ccccc3N2S(C)(=O)=O)cc1 ZINC000616686101 399498843 /nfs/dbraw/zinc/49/88/43/399498843.db2.gz WSXORHWLOUOWQF-MRXNPFEDSA-N 0 0 318.398 2.628 10 0 DFAERN COC(=O)N1C[C@@H](CNC(=O)OC(C)(C)C)Nc2ccccc21 ZINC000616687110 399499005 /nfs/dbraw/zinc/49/90/05/399499005.db2.gz XPLKYYRSDYSJQR-LLVKDONJSA-N 0 0 321.377 2.578 10 0 DFAERN CC(C)(C)OC(=O)N1C[C@@H](c2cn[nH]n2)Nc2ccccc21 ZINC000616690546 399499408 /nfs/dbraw/zinc/49/94/08/399499408.db2.gz PUGBBNSIAPTUBZ-LBPRGKRZSA-N 0 0 301.350 2.713 10 0 DFAERN CC(C)(C)OC(=O)N1C[C@@H](c2conn2)Nc2ccccc21 ZINC000616689351 399499616 /nfs/dbraw/zinc/49/96/16/399499616.db2.gz CPXMLDKUSBNECZ-NSHDSACASA-N 0 0 302.334 2.978 10 0 DFAERN C[C@@H]1CCCN(C(=O)N[C@@H]2CCN(C(=O)C3CCCCC3)C2)C1 ZINC000120189308 195115771 /nfs/dbraw/zinc/11/57/71/195115771.db2.gz LRNMLBFAKYKNRV-GDBMZVCRSA-N 0 0 321.465 2.609 10 0 DFAERN C[C@@H]1CCCN(C(=O)N[C@H]2CCN(C(=O)C3CCCCC3)C2)C1 ZINC000120189666 195115989 /nfs/dbraw/zinc/11/59/89/195115989.db2.gz LRNMLBFAKYKNRV-ZBFHGGJFSA-N 0 0 321.465 2.609 10 0 DFAERN C[C@]12CC[C@@H]3[C@H](C=C[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@H]1[C@@H]1C[C@@H]1C2=O ZINC000256435664 257104380 /nfs/dbraw/zinc/10/43/80/257104380.db2.gz IYCDFUCBUZDDIU-OOKOIGBISA-N 0 0 316.441 2.706 10 0 DFAERN COc1ccc([C@@H]2COc3cc(OC)c(O)cc3C2=O)cc1 ZINC000504795223 257138328 /nfs/dbraw/zinc/13/83/28/257138328.db2.gz CPLLLFHHAFALDT-ZDUSSCGKSA-N 0 0 300.310 2.768 10 0 DFAERN CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)c2ccccc2O[C@@H]1O ZINC000503947184 257151552 /nfs/dbraw/zinc/15/15/52/257151552.db2.gz XWFNHCVKXMIDNR-AYBZRNKSSA-N 0 0 310.349 2.959 10 0 DFAERN Fc1cccnc1O[C@@H]1CN(Cc2ccco2)[C@H]2CCCO[C@@H]12 ZINC000503716690 257209977 /nfs/dbraw/zinc/20/99/77/257209977.db2.gz NLYRETVMORCSJX-ARFHVFGLSA-N 0 0 318.348 2.625 10 0 DFAERN COC(=O)[C@]1(C(F)(F)F)CC=CCN1C(=O)OC(C)(C)C ZINC000043464802 291968083 /nfs/dbraw/zinc/96/80/83/291968083.db2.gz GPPFYLTXEBQATQ-LBPRGKRZSA-N 0 0 309.284 2.658 10 0 DFAERN Cc1cc2ncc(C(=O)N3CCCc4c(N)cccc43)c(C)n2n1 ZINC000261744246 292024720 /nfs/dbraw/zinc/02/47/20/292024720.db2.gz IYMSLMQOQMQSAX-UHFFFAOYSA-N 0 0 321.384 2.521 10 0 DFAERN O=C1CCCCN1c1cccc(I)c1 ZINC000002524403 134450714 /nfs/dbraw/zinc/45/07/14/134450714.db2.gz PTARNXOWEWUCSC-UHFFFAOYSA-N 0 0 301.127 2.808 10 0 DFAERN CCCCN1c2cc(NC(=O)C3CC3)ccc2O[C@H](C)C1=O ZINC000012119773 134502189 /nfs/dbraw/zinc/50/21/89/134502189.db2.gz JOLPMSHKOURTKO-LLVKDONJSA-N 0 0 302.374 2.949 10 0 DFAERN Nc1ccc2c(c1)N(S(=O)(=O)Cc1ccccc1)CCS2 ZINC000038051309 134705150 /nfs/dbraw/zinc/70/51/50/134705150.db2.gz MVRLTUZOWKHVRJ-UHFFFAOYSA-N 0 0 320.439 2.711 10 0 DFAERN C[C@H](CC(=O)Nc1cnc(C(C)(C)C)nc1)N1CCCCC1=O ZINC000189247551 145814603 /nfs/dbraw/zinc/81/46/03/145814603.db2.gz BDVNDMAINDEIJP-GFCCVEGCSA-N 0 0 318.421 2.504 10 0 DFAERN NCc1nc(CN2CCCC[C@@H]2c2cc3ccccc3[nH]2)no1 ZINC000262151908 146338645 /nfs/dbraw/zinc/33/86/45/146338645.db2.gz GBVDOSBNKGXXBB-OAHLLOKOSA-N 0 0 311.389 2.737 10 0 DFAERN CO[C@@H](CNC(=O)CCc1ccccc1N)c1ccc(F)cc1 ZINC000262850702 146393251 /nfs/dbraw/zinc/39/32/51/146393251.db2.gz JZVMXRNVLNQTAJ-KRWDZBQOSA-N 0 0 316.376 2.844 10 0 DFAERN CC(C)n1c([C@@H]2COCCO2)nnc1N1CC[C@@H](C)C[C@@H](C)C1 ZINC000428197843 296684265 /nfs/dbraw/zinc/68/42/65/296684265.db2.gz NUOFDYDIEHOGEN-KFWWJZLASA-N 0 0 322.453 2.819 10 0 DFAERN COc1ccc2c(c1)[C@@]1(CCN(C(=O)OC(C)(C)C)C1)C(=O)N2 ZINC000238400507 286425476 /nfs/dbraw/zinc/42/54/76/286425476.db2.gz QKPCHLIOABLWHW-KRWDZBQOSA-N 0 0 318.373 2.526 10 0 DFAERN C[C@@H]1CC(=O)CC[C@@H]1C(=O)Nc1ccc2nc(N(C)C)oc2c1 ZINC000153747200 287195811 /nfs/dbraw/zinc/19/58/11/287195811.db2.gz PEEUSVCBKULWRZ-MFKMUULPSA-N 0 0 315.373 2.838 10 0 DFAERN Cc1cc(Br)cc(C(=O)N2CCCC[C@H]2CO)c1 ZINC000131051901 196135865 /nfs/dbraw/zinc/13/58/65/196135865.db2.gz FZSHXIREQMPWNJ-ZDUSSCGKSA-N 0 0 312.207 2.745 10 0 DFAERN COc1ccc(-c2n[nH]c3c2CN(C(=O)NC(C)C)CC3)cc1 ZINC000136663058 196545461 /nfs/dbraw/zinc/54/54/61/196545461.db2.gz QOFMQHKYQHHPEL-UHFFFAOYSA-N 0 0 314.389 2.561 10 0 DFAERN O=c1c(Cl)c[nH]c2ccc(I)cc12 ZINC000156971167 425937053 /nfs/dbraw/zinc/93/70/53/425937053.db2.gz CSNSMLYFAWHCGD-UHFFFAOYSA-N 0 0 305.502 2.786 10 0 DFAERN Cc1cccc(NC(=O)[C@@H]2CCCN(c3nccc(C)n3)C2)c1 ZINC000001358039 425577756 /nfs/dbraw/zinc/57/77/56/425577756.db2.gz UKIFHPDKRXCENM-OAHLLOKOSA-N 0 0 310.401 2.949 10 0 DFAERN O=C1c2ccccc2[C@](O)(c2ccccc2)N1c1ccccn1 ZINC000002043601 425589498 /nfs/dbraw/zinc/58/94/98/425589498.db2.gz WEBJZBBHPCIJJY-LJQANCHMSA-N 0 0 302.333 2.935 10 0 DFAERN O=C([O-])[C@@H]1C[N@H+](Cc2ccc(Cl)cc2)CC12CCOCC2 ZINC000008698649 425672140 /nfs/dbraw/zinc/67/21/40/425672140.db2.gz NPUCIYTVRYGBAR-AWEZNQCLSA-N 0 0 309.793 2.653 10 0 DFAERN C=C1C(NC2CCCC2)=NS(=O)(=O)C1c1ccc(F)cc1 ZINC000009268371 425684231 /nfs/dbraw/zinc/68/42/31/425684231.db2.gz MXGAHVQXKUCHGJ-UHFFFAOYSA-N 0 0 308.378 2.831 10 0 DFAERN C=C1C(NCCOC)=NS(=O)(=O)C1c1ccc(C(C)C)cc1 ZINC000009286717 425684636 /nfs/dbraw/zinc/68/46/36/425684636.db2.gz WPTXDCQZRJEJES-UHFFFAOYSA-N 0 0 322.430 2.519 10 0 DFAERN C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](O)C1 ZINC000014594736 425772299 /nfs/dbraw/zinc/77/22/99/425772299.db2.gz ZDFOBOYQVYMVCW-IRUSZSJRSA-N 0 0 320.429 2.599 10 0 in-vitro DFAERN Cn1c(=O)sc2cc(NC(=O)c3cccc(F)c3)ccc21 ZINC000013364753 425753503 /nfs/dbraw/zinc/75/35/03/425753503.db2.gz VAZKQIKPBQNCJT-UHFFFAOYSA-N 0 0 302.330 2.991 10 0 DFAERN CCCOc1cc(Cc2cnc(N)nc2N)cc(OCCC)c1 ZINC000013726774 425760184 /nfs/dbraw/zinc/76/01/84/425760184.db2.gz ODEZQIXKNAKLRA-UHFFFAOYSA-N 0 0 316.405 2.809 10 0 DFAERN COc1cccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c1 ZINC000026571318 425812970 /nfs/dbraw/zinc/81/29/70/425812970.db2.gz KZFNHXYYISYETO-UHFFFAOYSA-N 0 0 302.326 2.952 10 0 DFAERN COC(=O)CC[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000035570860 425844576 /nfs/dbraw/zinc/84/45/76/425844576.db2.gz BYUBOFUEUDJNCQ-AWEZNQCLSA-N 0 0 305.374 2.988 10 0 DFAERN CC[C@H](C)NC(=O)[C@H]1CCN(c2ccc(F)c(Cl)c2)C1=O ZINC000037573570 425848532 /nfs/dbraw/zinc/84/85/32/425848532.db2.gz GFQXVHCALMBBLV-GXSJLCMTSA-N 0 0 312.772 2.747 10 0 DFAERN COc1cc(I)c(C=O)cc1OC(C)C ZINC000038259842 425850783 /nfs/dbraw/zinc/85/07/83/425850783.db2.gz ABFXAWUBURKXCT-UHFFFAOYSA-N 0 0 320.126 2.900 10 0 DFAERN COCCN(C(=O)c1ccnc2[nH]c(C)nc21)[C@@H]1CC[C@H](C)C1 ZINC000333258964 268387168 /nfs/dbraw/zinc/38/71/68/268387168.db2.gz LTMOJHPZZZYWHC-WCQYABFASA-N 0 0 316.405 2.544 10 0 DFAERN CCCn1nccc1C1CCN(C(=O)c2ccsn2)CC1 ZINC000333266092 268387714 /nfs/dbraw/zinc/38/77/14/268387714.db2.gz BSDLENHGMYHKEZ-UHFFFAOYSA-N 0 0 304.419 2.769 10 0 DFAERN Cc1nc2c(nccc2C(=O)Nc2cc(C3CCCC3)nn2C)[nH]1 ZINC000333302279 268390672 /nfs/dbraw/zinc/39/06/72/268390672.db2.gz TUEWFFMFCCUDPG-UHFFFAOYSA-N 0 0 324.388 2.910 10 0 DFAERN C[C@@H]1CC[C@H](NC(=O)N2CCC[C@H](c3nnc(C4CC4)[nH]3)C2)C1 ZINC000333313017 268391341 /nfs/dbraw/zinc/39/13/41/268391341.db2.gz JQGVHHZBQICTBS-XBFCOCLRSA-N 0 0 317.437 2.760 10 0 DFAERN C[C@@H]1CC[C@H](NC(=O)N2CCC[C@@H](c3nnc(C4CC4)[nH]3)C2)C1 ZINC000333313004 268391362 /nfs/dbraw/zinc/39/13/62/268391362.db2.gz JQGVHHZBQICTBS-BNOWGMLFSA-N 0 0 317.437 2.760 10 0 DFAERN CN(C(=O)N[C@@H](C1CCOCC1)C1(CO)CCC1)C1CCCC1 ZINC000333401108 268395964 /nfs/dbraw/zinc/39/59/64/268395964.db2.gz FPXHDWIMLSWBJQ-INIZCTEOSA-N 0 0 324.465 2.528 10 0 DFAERN O=C1CCCc2nc(N3CC[C@@H](O)[C@H](C4CCCC4)C3)ccc21 ZINC000334129916 268430532 /nfs/dbraw/zinc/43/05/32/268430532.db2.gz SQOCZUHMEXJRHC-MAUKXSAKSA-N 0 0 314.429 2.978 10 0 DFAERN CCOC(=O)c1c(Br)ccnc1Br ZINC000167953336 426133349 /nfs/dbraw/zinc/13/33/49/426133349.db2.gz UHYQDLAVDPCJEO-UHFFFAOYSA-N 0 0 308.957 2.783 10 0 DFAERN CC(C)(C)OC(=O)C[C@@H]1C(=O)OC(C)(C)CN1c1ccccc1 ZINC000144991739 426258249 /nfs/dbraw/zinc/25/82/49/426258249.db2.gz PDRPEPJMEHOMHU-CQSZACIVSA-N 0 0 319.401 2.929 10 0 DFAERN NNc1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1 ZINC000090613131 426329648 /nfs/dbraw/zinc/32/96/48/426329648.db2.gz UFDOJOJKZZKZJO-UHFFFAOYSA-N 0 0 321.789 2.940 10 0 DFAERN CCc1c2sc([S@@](C)=O)nc2ncc1Br ZINC000089229617 426283561 /nfs/dbraw/zinc/28/35/61/426283561.db2.gz RYGOECVFUAHNAZ-HNNXBMFYSA-N 0 0 305.222 2.754 10 0 DFAERN CN(C(=O)OC(C)(C)C)[C@H]1CCCN(CC(=O)c2ccc[nH]2)C1 ZINC000095074582 426361935 /nfs/dbraw/zinc/36/19/35/426361935.db2.gz RCTLNCJUSBFIFQ-ZDUSSCGKSA-N 0 0 321.421 2.529 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](NCC(=O)c2cccs2)C1 ZINC000095083283 426362779 /nfs/dbraw/zinc/36/27/79/426362779.db2.gz WFNGVJCLKSNTDN-LLVKDONJSA-N 0 0 310.419 2.530 10 0 DFAERN CSc1nccc(N2CCC[C@@H]2CNC(=O)OC(C)(C)C)n1 ZINC000095076708 426363367 /nfs/dbraw/zinc/36/33/67/426363367.db2.gz DLQWUGNKIFYTAB-LLVKDONJSA-N 0 0 324.450 2.692 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](COc2ccnc(Cl)n2)C1 ZINC000095084019 426364362 /nfs/dbraw/zinc/36/43/62/426364362.db2.gz HSDPZILICJHTRG-SNVBAGLBSA-N 0 0 313.785 2.766 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1C[S@@](=O)c1nccs1 ZINC000095086089 426364382 /nfs/dbraw/zinc/36/43/82/426364382.db2.gz NQIBUIDJRLLYMZ-SBKAZYGRSA-N 0 0 316.448 2.650 10 0 DFAERN CC(C)(C)OC(=O)NC[C@@H]1CCCN1c1nccc(Cl)n1 ZINC000095087656 426364614 /nfs/dbraw/zinc/36/46/14/426364614.db2.gz NDJPOPVQBVHGAE-JTQLQIEISA-N 0 0 312.801 2.624 10 0 DFAERN Cc1cc(Cl)nc(O[C@@H]2CCN(C(=O)OC(C)(C)C)C2)n1 ZINC000095089908 426365510 /nfs/dbraw/zinc/36/55/10/426365510.db2.gz DZNYVTHBZAORSA-SNVBAGLBSA-N 0 0 313.785 2.827 10 0 DFAERN Cc1ccnc([S@](=O)C[C@@H]2CCCN2C(=O)OC(C)(C)C)c1 ZINC000095090358 426365601 /nfs/dbraw/zinc/36/56/01/426365601.db2.gz VRIXIHULEPRLQT-XMHCIUCPSA-N 0 0 324.446 2.897 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@@H](c2n[nH]cc2Br)C1 ZINC000096032584 426389501 /nfs/dbraw/zinc/38/95/01/426389501.db2.gz HFDGDDMBCILTES-MRVPVSSYSA-N 0 0 316.199 2.897 10 0 DFAERN O=c1[n-]c(C(F)(F)F)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000097694426 426472765 /nfs/dbraw/zinc/47/27/65/426472765.db2.gz PEQJALGKQQVEAC-UHFFFAOYSA-N 0 0 309.291 2.759 10 0 DFAERN COc1ccc(-n2nc3c4c([nH]cc-3c2=O)CCCCC4)cc1 ZINC000100002030 426480277 /nfs/dbraw/zinc/48/02/77/426480277.db2.gz XRUUVUYJUULCBQ-UHFFFAOYSA-N 0 0 309.369 2.943 10 0 in-vitro DFAERN O=C([O-])[C@@H]1C[N@H+](Cc2ccc(F)cc2)C[C@@H]1c1cccnc1 ZINC000101740837 426486076 /nfs/dbraw/zinc/48/60/76/426486076.db2.gz GTSKLCDQTQZXMV-HZPDHXFCSA-N 0 0 300.333 2.521 10 0 DFAERN COc1cccc(OCC(O)COc2cccc(OC)c2)c1 ZINC000196355999 426542599 /nfs/dbraw/zinc/54/25/99/426542599.db2.gz XCSSUUSOGMTREM-UHFFFAOYSA-N 0 0 304.342 2.523 10 0 DFAERN COC(=O)Cc1cc(-c2ccccn2)nc(-c2ccccn2)c1 ZINC000196259894 426542823 /nfs/dbraw/zinc/54/28/23/426542823.db2.gz LLXSROVXCKCPLS-UHFFFAOYSA-N 0 0 305.337 2.921 10 0 DFAERN CCOC(=O)c1cnn(-c2cccc(Cl)n2)c1OC(C)C ZINC000223663071 426589483 /nfs/dbraw/zinc/58/94/83/426589483.db2.gz JVDPOVYPXWZZGK-UHFFFAOYSA-N 0 0 309.753 2.885 10 0 DFAERN COc1cc(NC(=O)c2ccccc2)cc2sc(=NN)[nH]c21 ZINC000226309732 426618162 /nfs/dbraw/zinc/61/81/62/426618162.db2.gz MAKIAVGETGORSB-UHFFFAOYSA-N 0 0 314.370 2.843 10 0 DFAERN CCc1cc(N)cc(Br)c1N1CCN(CC)CC1 ZINC000226315964 426619586 /nfs/dbraw/zinc/61/95/86/426619586.db2.gz OIRQCYUHDYUVLT-UHFFFAOYSA-N 0 0 312.255 2.736 10 0 DFAERN COC(=O)/C=C1\CCCN(C(=O)OCc2ccccc2)CC1 ZINC000215926215 426555799 /nfs/dbraw/zinc/55/57/99/426555799.db2.gz QHGCZAXJDUMMEN-WYMLVPIESA-N 0 0 303.358 2.909 10 0 DFAERN C[C@@H]1CCc2nc(NC(=O)N[C@@H]3C[C@H]4OCCC[C@@H]34)sc2C1 ZINC000333436474 271373788 /nfs/dbraw/zinc/37/37/88/271373788.db2.gz KTSRPSOMYSGEPN-LYIQGSDWSA-N 0 0 321.446 2.957 10 0 DFAERN CC(C)(C)c1nnc(CN2CCC[C@H](c3nccs3)C2)[nH]1 ZINC000333453945 271374969 /nfs/dbraw/zinc/37/49/69/271374969.db2.gz OHVPMDDXQMCNON-NSHDSACASA-N 0 0 305.451 2.938 10 0 DFAERN O=C(N[C@@H]1CCCC[C@H]1n1cccn1)[C@@H]1CCc2cccnc21 ZINC000333524610 271375748 /nfs/dbraw/zinc/37/57/48/271375748.db2.gz WUVYZXCUUJPQAZ-BZUAXINKSA-N 0 0 310.401 2.608 10 0 DFAERN COCC1(CNC(=O)N2C[C@@]3(CCCO3)[C@@H]2C(C)C)CCCC1 ZINC000333839804 271392581 /nfs/dbraw/zinc/39/25/81/271392581.db2.gz NFKKBXCVGMCTCD-YJBOKZPZSA-N 0 0 324.465 2.792 10 0 DFAERN CC(C)[C@H]1N(C(=O)NCCC2CCOCC2)CC12CCOCC2 ZINC000334054196 271418509 /nfs/dbraw/zinc/41/85/09/271418509.db2.gz TXPUXUSYTWGFMV-MRXNPFEDSA-N 0 0 324.465 2.650 10 0 DFAERN COc1ccc(C(=O)N=c2nc3ccc(Cl)cn3s2)cc1 ZINC000254757617 427222793 /nfs/dbraw/zinc/22/27/93/427222793.db2.gz CLGKGPJNEVUBMN-UHFFFAOYSA-N 0 0 319.773 2.799 10 0 DFAERN O=C(N=c1ccccn1C(=O)c1ccccc1)c1ccccc1 ZINC000254862185 427224743 /nfs/dbraw/zinc/22/47/43/427224743.db2.gz OZJOXJXPGMDHNC-UHFFFAOYSA-N 0 0 302.333 2.918 10 0 DFAERN O=C1[C@H]2C[C@@H]3[C@@H]4[C@@H]2C(=O)N(c2ccccc2)[C@]4(C2CCCC2)O[C@H]13 ZINC000256047307 427304584 /nfs/dbraw/zinc/30/45/84/427304584.db2.gz LUCNELDSDSDTGN-YQGUSEILSA-N 0 0 323.392 2.770 10 0 DFAERN COC(=O)Cc1cc(Br)c(O)cc1C(F)(F)F ZINC000260685679 427335032 /nfs/dbraw/zinc/33/50/32/427335032.db2.gz XDRWNLOHVWSKEH-UHFFFAOYSA-N 0 0 313.069 2.889 10 0 DFAERN COc1ccccc1C=NNC(=O)CNc1ccccc1Cl ZINC000257352307 427335910 /nfs/dbraw/zinc/33/59/10/427335910.db2.gz KIANJQUHUXVDKL-UHFFFAOYSA-N 0 0 317.776 2.911 10 0 DFAERN CC(=NNC(=O)CNc1ccccc1Cl)c1ccc(N)cc1 ZINC000257351861 427336260 /nfs/dbraw/zinc/33/62/60/427336260.db2.gz HNBPEFYCGBHFQG-UHFFFAOYSA-N 0 0 316.792 2.875 10 0 DFAERN CCc1ccc([C@H](C)Cc2nc([C@@H]3C[NH2+]CCN3C)no2)cc1 ZINC000263270652 427448798 /nfs/dbraw/zinc/44/87/98/427448798.db2.gz SCRCLBDAXPQTKE-CJNGLKHVSA-N 0 0 314.433 2.554 10 0 DFAERN CC(C)(C)OC(=O)N1CCc2c(ncnc2C(F)(F)F)C1 ZINC000095084661 275521272 /nfs/dbraw/zinc/52/12/72/275521272.db2.gz HJBYWCOEMHKLKQ-UHFFFAOYSA-N 0 0 303.284 2.789 10 0 DFAERN CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3C4=C(C[C@H]23)CCC[C@@H]4C)OC1=O ZINC000004097948 276186146 /nfs/dbraw/zinc/18/61/46/276186146.db2.gz KHSREFIWULNDAB-YCUBLIQYSA-N 0 0 316.353 2.778 10 0 in-vitro DFAERN CCNC(=O)CN1C(=O)CS[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000006777368 276257408 /nfs/dbraw/zinc/25/74/08/276257408.db2.gz OZFICYMTJHVGCT-INIZCTEOSA-N 0 0 320.458 2.694 10 0 DFAERN Brc1cnc(Br)nc1Br ZINC000096135631 276769991 /nfs/dbraw/zinc/76/99/91/276769991.db2.gz JGJUJAYNTZWVAT-UHFFFAOYSA-N 0 0 316.778 2.764 10 0 DFAERN CCOc1cc(I)c(C(C)=O)c(C#N)c1 ZINC000575645744 430087701 /nfs/dbraw/zinc/08/77/01/430087701.db2.gz KQJXZMGVVSPLKM-UHFFFAOYSA-N 0 0 315.110 2.764 10 0 DFAERN COc1cc(O)c(OC(F)F)c(I)c1 ZINC000575661176 430088388 /nfs/dbraw/zinc/08/83/88/430088388.db2.gz AIJREUCTFYMXSC-UHFFFAOYSA-N 0 0 316.041 2.607 10 0 DFAERN O=Cc1ccc(I)c(OC(F)F)c1F ZINC000575658312 430089064 /nfs/dbraw/zinc/08/90/64/430089064.db2.gz FOQMZFOBHCMLTC-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN Cc1c(I)c(OC(F)F)ccc1CO ZINC000575663766 430089574 /nfs/dbraw/zinc/08/95/74/430089574.db2.gz LJSWEKPSJOGVBX-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN Cc1cc(I)c(O)c(OC(F)F)c1 ZINC000575664255 430089764 /nfs/dbraw/zinc/08/97/64/430089764.db2.gz VSKUZLSNZDLIOE-UHFFFAOYSA-N 0 0 300.042 2.907 10 0 DFAERN Cc1ccc(OC(F)F)c(CO)c1I ZINC000575663983 430090149 /nfs/dbraw/zinc/09/01/49/430090149.db2.gz RHPARQDHFUVHET-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN Cc1cc(CO)cc(I)c1OC(F)F ZINC000575663823 430090520 /nfs/dbraw/zinc/09/05/20/430090520.db2.gz NSESUTRHYUKCTC-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN CCc1cc(Br)c(Br)c(C(N)=O)c1 ZINC000575694932 430092673 /nfs/dbraw/zinc/09/26/73/430092673.db2.gz OVDHZDQPAJIDAF-UHFFFAOYSA-N 0 0 306.985 2.873 10 0 DFAERN CCOC(=O)Cc1cc(O)c(OCC)cc1Br ZINC000575698880 430094344 /nfs/dbraw/zinc/09/43/44/430094344.db2.gz CJUVYTXURPTSKE-UHFFFAOYSA-N 0 0 303.152 2.659 10 0 DFAERN Nc1cc(I)cc(Br)c1F ZINC000575723364 430096671 /nfs/dbraw/zinc/09/66/71/430096671.db2.gz WHVNEXGHAALHRB-UHFFFAOYSA-N 0 0 315.911 2.775 10 0 DFAERN CCOC(=O)c1c(I)cc(N)cc1CC ZINC000575724201 430096712 /nfs/dbraw/zinc/09/67/12/430096712.db2.gz ZHFKASONJOTOCM-UHFFFAOYSA-N 0 0 319.142 2.613 10 0 DFAERN Nc1cc(Br)cc(F)c1I ZINC000575723347 430096911 /nfs/dbraw/zinc/09/69/11/430096911.db2.gz VXIHUQLAVPZFKK-UHFFFAOYSA-N 0 0 315.911 2.775 10 0 DFAERN COC(=O)Cc1c(C)ccc(I)c1C ZINC000575714342 430097078 /nfs/dbraw/zinc/09/70/78/430097078.db2.gz SGLAEWLSFPHUTH-UHFFFAOYSA-N 0 0 304.127 2.624 10 0 DFAERN COC(=O)Cc1cc(Cl)c(I)cc1C ZINC000575712764 430097193 /nfs/dbraw/zinc/09/71/93/430097193.db2.gz MADMJFPTIKEQMW-UHFFFAOYSA-N 0 0 324.545 2.969 10 0 DFAERN CCOC(=O)Cc1cc(N)c(C(F)(F)F)c(OC(F)F)c1 ZINC000575723855 430097291 /nfs/dbraw/zinc/09/72/91/430097291.db2.gz FZRZGDISCPSPHP-UHFFFAOYSA-N 0 0 313.222 2.995 10 0 DFAERN Cc1c(Br)c(N)ccc1I ZINC000575720093 430097402 /nfs/dbraw/zinc/09/74/02/430097402.db2.gz FXOVQHVBDBHAEI-UHFFFAOYSA-N 0 0 311.948 2.944 10 0 DFAERN Nc1ccc(O)c(I)c1C(F)(F)F ZINC000575727939 430098425 /nfs/dbraw/zinc/09/84/25/430098425.db2.gz LTLYPYLTRISDQL-UHFFFAOYSA-N 0 0 303.021 2.598 10 0 DFAERN COC(=O)Cc1ccc(Br)c(N)c1Br ZINC000575730590 430098831 /nfs/dbraw/zinc/09/88/31/430098831.db2.gz UOPUSJOEGIVKRA-UHFFFAOYSA-N 0 0 322.984 2.509 10 0 DFAERN COc1ccc(I)c(C(F)(F)F)c1N ZINC000575729134 430098861 /nfs/dbraw/zinc/09/88/61/430098861.db2.gz ZDSASJVRGXGCQU-UHFFFAOYSA-N 0 0 317.048 2.901 10 0 DFAERN CCN1c2ccccc2[C@@H]2C(=O)CN(C(=O)c3ccccc3)C[C@H]21 ZINC000575310419 430077074 /nfs/dbraw/zinc/07/70/74/430077074.db2.gz UGRJZYVPTNWMGJ-MJGOQNOKSA-N 0 0 320.392 2.704 10 0 DFAERN CCc1c(C(F)(F)F)ccc(C(F)(F)F)c1S(N)(=O)=O ZINC000575381194 430079510 /nfs/dbraw/zinc/07/95/10/430079510.db2.gz WOKWCAWGJMIZLO-UHFFFAOYSA-N 0 0 321.242 2.934 10 0 DFAERN COC(=O)Cc1ccc(N)c(C(F)(F)F)c1Br ZINC000575380330 430080092 /nfs/dbraw/zinc/08/00/92/430080092.db2.gz XUHGUORHJVRDBR-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN COC(=O)c1ccc(OC(F)(F)F)c(N)c1C(F)(F)F ZINC000575639046 430087048 /nfs/dbraw/zinc/08/70/48/430087048.db2.gz ZGONZPAIGOAGBD-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN N#Cc1cc(C(F)F)cc(I)c1C=O ZINC000575642671 430087551 /nfs/dbraw/zinc/08/75/51/430087551.db2.gz GWSCIKMJUAZGNY-UHFFFAOYSA-N 0 0 307.037 2.913 10 0 DFAERN N#Cc1cc(C(F)F)c(I)cc1C=O ZINC000575643165 430087584 /nfs/dbraw/zinc/08/75/84/430087584.db2.gz NTVOUOXGFYHOOX-UHFFFAOYSA-N 0 0 307.037 2.913 10 0 DFAERN CCOc1cc(I)c(OC)cc1C#N ZINC000575643824 430087635 /nfs/dbraw/zinc/08/76/35/430087635.db2.gz CKNMEYGWTAJUPM-UHFFFAOYSA-N 0 0 303.099 2.570 10 0 DFAERN CC(C)(C)OC(=O)N1CC=C(I)CC1 ZINC000095761470 277180078 /nfs/dbraw/zinc/18/00/78/277180078.db2.gz HZWIVXXHANBLDO-UHFFFAOYSA-N 0 0 309.147 2.946 10 0 DFAERN CC(C)(C)OC(=O)N1CCC2(CC1)c1ccccc1C[C@@H]2O ZINC000036407842 277182177 /nfs/dbraw/zinc/18/21/77/277182177.db2.gz KLCJQNWXKSIYTO-HNNXBMFYSA-N 0 0 303.402 2.872 10 0 DFAERN COC(=O)c1nc(Cl)c2cc(Br)ccc2n1 ZINC000040448966 277452052 /nfs/dbraw/zinc/45/20/52/277452052.db2.gz NJRSASJAQRKPGB-UHFFFAOYSA-N 0 0 301.527 2.832 10 0 DFAERN Cc1cccc([C@@H]2CCCN2C=O)c1I ZINC000222935064 281252565 /nfs/dbraw/zinc/25/25/65/281252565.db2.gz XLEIJHJYQQVMHA-NSHDSACASA-N 0 0 315.154 2.893 10 0 DFAERN N[C@@H](c1cc(I)ccc1F)C(F)(F)F ZINC000072196101 295295773 /nfs/dbraw/zinc/29/57/73/295295773.db2.gz YXMQRTUCDJBYKT-ZETCQYMHSA-N 0 0 319.039 2.992 10 0 DFAERN N[C@@H](c1cc(F)ccc1I)C(F)(F)F ZINC000072196111 295295729 /nfs/dbraw/zinc/29/57/29/295295729.db2.gz XPRLJLCUBDXYSH-ZETCQYMHSA-N 0 0 319.039 2.992 10 0 DFAERN N[C@H](c1cc(F)ccc1I)C(F)(F)F ZINC000072196110 295332387 /nfs/dbraw/zinc/33/23/87/295332387.db2.gz XPRLJLCUBDXYSH-SSDOTTSWSA-N 0 0 319.039 2.992 10 0 DFAERN CCNCC1=N[C@@H](c2ccccc2Br)N(CC)O1 ZINC000584614148 337372551 /nfs/dbraw/zinc/37/25/51/337372551.db2.gz VDYPKNPQNYCNGZ-CYBMUJFWSA-N 0 0 312.211 2.723 10 0 DFAERN O=C(Cc1cccc2nncn21)Nc1ccc(C(F)(F)F)cc1 ZINC000584614460 337372641 /nfs/dbraw/zinc/37/26/41/337372641.db2.gz ZHPBWAUXRPOHFM-UHFFFAOYSA-N 0 0 320.274 2.929 10 0 DFAERN C[Si](C)(C)CCOCn1cc(Br)ccc1=O ZINC000584621679 337374912 /nfs/dbraw/zinc/37/49/12/337374912.db2.gz BOKTYEZNZNMISL-UHFFFAOYSA-N 0 0 304.260 2.923 10 0 DFAERN C[Si](C)(C)c1cc(C2OCCO2)cc(Br)c1O ZINC000584624742 337375304 /nfs/dbraw/zinc/37/53/04/337375304.db2.gz MQZCJUJNRVBMOH-UHFFFAOYSA-N 0 0 317.255 2.745 10 0 DFAERN CON(C)C(=O)/C=C/c1cc(Cl)ncc1Br ZINC000584627388 337376168 /nfs/dbraw/zinc/37/61/68/337376168.db2.gz KRRRBIDUCMYLPK-ONEGZZNKSA-N 0 0 305.559 2.531 10 0 DFAERN CCCCOCCCNC(=O)c1cc(CCC)c(C)[nH]c1=O ZINC000584632300 337377178 /nfs/dbraw/zinc/37/71/78/337377178.db2.gz JPADZKCVSHMRDI-UHFFFAOYSA-N 0 0 308.422 2.985 10 0 DFAERN C[C@H]1CN(S(=O)(=O)c2cnc3ccc(F)cc3c2)C[C@H]1C ZINC000329225374 533972417 /nfs/dbraw/zinc/97/24/17/533972417.db2.gz DASYHJCONPQHQM-PHIMTYICSA-N 0 0 308.378 2.650 10 0 DFAERN C[C@]1(C(N)=O)CCN(C(=O)c2nc(C3CC3)n3ccccc23)C1 ZINC000330068376 534161311 /nfs/dbraw/zinc/16/13/11/534161311.db2.gz VGVONQVBSNLORC-KRWDZBQOSA-N 0 0 312.373 2.599 10 0 DFAERN Cc1oc2nc(CN3CCO[C@H]4CCCC[C@@H]43)nc(N)c2c1C ZINC000328623238 534557939 /nfs/dbraw/zinc/55/79/39/534557939.db2.gz YRFHSIYNKURKNW-STQMWFEESA-N 0 0 316.405 2.565 10 0 DFAERN CCOC(=O)c1cnc(-c2ccco2)nc1N1CCCCC1 ZINC000090470878 521569482 /nfs/dbraw/zinc/56/94/82/521569482.db2.gz MGXZSWDZPRCFOB-UHFFFAOYSA-N 0 0 301.346 2.904 10 0 DFAERN C[C@H](c1nc(C2CC2)no1)N1CC[C@H](Oc2ccncc2)C1 ZINC000156367030 526174700 /nfs/dbraw/zinc/17/47/00/526174700.db2.gz IXHKGHFGQUGFFO-RISCZKNCSA-N 0 0 300.362 2.556 10 0 DFAERN Cc1noc(C2CC2)c1NC(=O)c1cc(C)nc2c1cnn2C ZINC000156687788 526583955 /nfs/dbraw/zinc/58/39/55/526583955.db2.gz XMGIWUMKLPBTIH-UHFFFAOYSA-N 0 0 311.345 2.703 10 0 DFAERN O=C(c1ncoc1[C@@H]1CCCO1)N1CCc2ccsc2C1 ZINC000152714114 526926423 /nfs/dbraw/zinc/92/64/23/526926423.db2.gz VMISVNQTRBQECZ-NSHDSACASA-N 0 0 304.371 2.786 10 0 DFAERN O=C([O-])C1CCC([NH2+]Cc2ncc(Br)s2)CC1 ZINC000713657521 597719109 /nfs/dbraw/zinc/71/91/09/597719109.db2.gz VORIBDLWTAUHPT-UHFFFAOYSA-N 0 0 319.224 2.639 10 0 DFAERN O=C([O-])C1CCC([NH2+]CC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000037562135 598102285 /nfs/dbraw/zinc/10/22/85/598102285.db2.gz FRWVKYQXWBNSHM-UHFFFAOYSA-N 0 0 310.781 2.512 10 0 DFAERN O=C([O-])[C@H]([NH2+]C[C@@H]1CCCO1)c1ccc(Cl)cc1Cl ZINC000037956826 600730927 /nfs/dbraw/zinc/73/09/27/600730927.db2.gz FWUCLWICWKUWEY-JOYOIKCWSA-N 0 0 304.173 2.888 10 0 DFAERN CC(C)(C)[C@@H]([NH2+]Cc1cnn(Cc2ccccc2)c1)C(=O)[O-] ZINC000390401627 604644801 /nfs/dbraw/zinc/64/48/01/604644801.db2.gz ANFDTRCEKHSYQS-HNNXBMFYSA-N 0 0 301.390 2.520 10 0 DFAERN C[C@H]1C[C@@H]([NH2+]C2CCC(C(=O)[O-])CC2)CN1Cc1ccccc1 ZINC000381846724 605162885 /nfs/dbraw/zinc/16/28/85/605162885.db2.gz DMHUGKOYICNGFI-IWCVFHTOSA-N 0 0 316.445 2.882 10 0 DFAERN Cn1c(=O)cc(C(=O)NCCCc2ccccc2)c2ccccc21 ZINC000074715080 185011674 /nfs/dbraw/zinc/01/16/74/185011674.db2.gz IXTDVKMWCBHTIV-UHFFFAOYSA-N 0 0 320.392 2.901 10 0 DFAERN Brc1ccc(I)c2nccn21 ZINC000095616868 185382694 /nfs/dbraw/zinc/38/26/94/185382694.db2.gz DJUVYDPPXMINFF-UHFFFAOYSA-N 0 0 322.931 2.701 10 0 DFAERN CSc1c(I)cncc1OC1CC1 ZINC000095732551 185383609 /nfs/dbraw/zinc/38/36/09/185383609.db2.gz NFNTYPFJYZDQCO-UHFFFAOYSA-N 0 0 307.156 2.949 10 0 DFAERN CSc1cc(OC2CC2)cc(I)n1 ZINC000095732422 185383746 /nfs/dbraw/zinc/38/37/46/185383746.db2.gz XPMAMTCEPQAJGU-UHFFFAOYSA-N 0 0 307.156 2.949 10 0 DFAERN O=Cc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1Cl ZINC000079033909 185147779 /nfs/dbraw/zinc/14/77/79/185147779.db2.gz IANMELYZHOCMCB-UHFFFAOYSA-N 0 0 320.757 2.739 10 0 DFAERN CC1(C)C(c2ccccn2)=[N+]([O-])[C@H](c2ccc(F)cc2)N1O ZINC000225409429 398348252 /nfs/dbraw/zinc/34/82/52/398348252.db2.gz MWFTWVREXQEXBO-HNNXBMFYSA-N 0 0 302.329 2.594 10 0 DFAERN COc1cc([C@@H]([NH3+])C(=O)[O-])ccc1OCCCc1ccccc1 ZINC000004227612 398348503 /nfs/dbraw/zinc/34/85/03/398348503.db2.gz HFNQDTIKEXYVFY-QGZVFWFLSA-N 0 0 315.369 2.791 10 0 DFAERN CCc1ccc(C(F)(F)F)c(S(N)(=O)=O)c1C(F)(F)F ZINC000514280324 398356813 /nfs/dbraw/zinc/35/68/13/398356813.db2.gz GCYGLKVWKKETMP-UHFFFAOYSA-N 0 0 321.242 2.934 10 0 DFAERN Nc1cccc(OC(F)(F)F)c1I ZINC000231492299 398357167 /nfs/dbraw/zinc/35/71/67/398357167.db2.gz SENDGUDSUCGOJN-UHFFFAOYSA-N 0 0 303.021 2.772 10 0 DFAERN O=C(C[C@H]1CCCCC(=O)N1)N1CCOC[C@H]1c1ccccc1 ZINC000328686464 231305987 /nfs/dbraw/zinc/30/59/87/231305987.db2.gz YHDYXSMMUBEYNX-CVEARBPZSA-N 0 0 316.401 2.876 10 0 DFAERN CC[C@H]1C[C@H]1NC(=O)c1csc(I)c1 ZINC000227005953 398352160 /nfs/dbraw/zinc/35/21/60/398352160.db2.gz RAQVORIYWCZGLK-POYBYMJQSA-N 0 0 321.183 2.881 10 0 DFAERN CCC[C@H](C[NH2+]CCOS(=O)([O-])=S)C1CCCCC1 ZINC000005561138 398352601 /nfs/dbraw/zinc/35/26/01/398352601.db2.gz TYXDXWWCAXNOHZ-CYBMUJFWSA-N 0 0 309.497 2.724 10 0 DFAERN CCc1nnc([C@H]2CN(C[C@@H]3CCCC(F)(F)C3)CCO2)o1 ZINC000328740253 231326548 /nfs/dbraw/zinc/32/65/48/231326548.db2.gz LRDIBVVAGMDSKW-VXGBXAGGSA-N 0 0 315.364 2.831 10 0 DFAERN CC[C@@](C)(O)CNc1ccc(I)cc1 ZINC000229309933 398355110 /nfs/dbraw/zinc/35/51/10/398355110.db2.gz DNICWWZJHNFNHG-LLVKDONJSA-N 0 0 305.159 2.864 10 0 DFAERN COc1ccc(C2=C(OC)C=C3C(=O)C[C@@H](O)C=C3O2)cc1 ZINC000006484233 398355562 /nfs/dbraw/zinc/35/55/62/398355562.db2.gz XIQIMUVAMJIXOJ-LLVKDONJSA-N 0 0 300.310 2.667 10 0 DFAERN O=C(C[C@H]1CCCCNC1=O)N1CCC[C@@H]1c1ccncc1 ZINC000328750432 231330455 /nfs/dbraw/zinc/33/04/55/231330455.db2.gz BZDGWKRYZAOCTQ-HUUCEWRRSA-N 0 0 301.390 2.892 10 0 DFAERN CCc1occc1-c1nc(I)ns1 ZINC000234303265 398359683 /nfs/dbraw/zinc/35/96/83/398359683.db2.gz FWNVYVFVQDKPRI-UHFFFAOYSA-N 0 0 306.128 2.965 10 0 DFAERN Cc1cc(I)cc(Br)c1N ZINC000235763098 398362030 /nfs/dbraw/zinc/36/20/30/398362030.db2.gz ASVWRGHPIQIDCM-UHFFFAOYSA-N 0 0 311.948 2.944 10 0 DFAERN O=C(C[C@@H]1C[C@H]1c1ccccc1)N1CCC[C@H](n2cncn2)C1 ZINC000328871116 231372814 /nfs/dbraw/zinc/37/28/14/231372814.db2.gz IHCJLWBLOVMSHR-ULQDDVLXSA-N 0 0 310.401 2.635 10 0 DFAERN Cn1ncc(C(=O)N2CCC[C@@H](c3nccs3)C2)c1C1CC1 ZINC000328900247 231380173 /nfs/dbraw/zinc/38/01/73/231380173.db2.gz YAVQWLYYNGVVDJ-GFCCVEGCSA-N 0 0 316.430 2.774 10 0 DFAERN Cc1cc(=O)[nH]c(C(=O)NC2CCC3(CCOCC3)CC2)c1 ZINC000328926362 231389915 /nfs/dbraw/zinc/38/99/15/231389915.db2.gz WLPJLCHMMVAKPA-UHFFFAOYSA-N 0 0 304.390 2.565 10 0 DFAERN CCOC(=O)Cc1cc(F)cc(I)c1 ZINC000238258206 398377449 /nfs/dbraw/zinc/37/74/49/398377449.db2.gz HHKRPLSZSXRNOH-UHFFFAOYSA-N 0 0 308.090 2.536 10 0 DFAERN CCOC(=O)Cc1cc(F)ccc1I ZINC000238258224 398377454 /nfs/dbraw/zinc/37/74/54/398377454.db2.gz GMJONAAPXDOSJW-UHFFFAOYSA-N 0 0 308.090 2.536 10 0 DFAERN COc1nccc(I)c1OC(F)(F)F ZINC000238426037 398377632 /nfs/dbraw/zinc/37/76/32/398377632.db2.gz JKIZVAGILAGETP-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN COc1ncc(OC(F)(F)F)cc1I ZINC000238420563 398377731 /nfs/dbraw/zinc/37/77/31/398377731.db2.gz CZPLSWIZFUASEU-UHFFFAOYSA-N 0 0 319.020 2.593 10 0 DFAERN Fc1cnc(I)c(OC(F)(F)F)c1 ZINC000238583183 398378171 /nfs/dbraw/zinc/37/81/71/398378171.db2.gz PMVFNHMRTPDXMT-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN Cc1nccc(OC(F)(F)F)c1I ZINC000238491729 398378187 /nfs/dbraw/zinc/37/81/87/398378187.db2.gz CNCBCJDFFCBUHK-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN Fc1ncc(OC(F)(F)F)cc1I ZINC000238598545 398378252 /nfs/dbraw/zinc/37/82/52/398378252.db2.gz MZVOXSIKSNALGX-UHFFFAOYSA-N 0 0 306.984 2.724 10 0 DFAERN Cc1cnc(OC(F)(F)F)c(I)c1 ZINC000238535664 398378414 /nfs/dbraw/zinc/37/84/14/398378414.db2.gz LYWSTVPXWKRAHE-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN Cc1nccc(I)c1OC(F)(F)F ZINC000238490684 398378567 /nfs/dbraw/zinc/37/85/67/398378567.db2.gz GFQVXHLAAJTSQP-UHFFFAOYSA-N 0 0 303.021 2.893 10 0 DFAERN C[C@H]1N(C)CCO[C@@]1(O)c1ccc(OCc2ccccc2)cc1 ZINC000090399947 185294487 /nfs/dbraw/zinc/29/44/87/185294487.db2.gz IXNWSBUUPWWESK-DNVCBOLYSA-N 0 0 313.397 2.761 10 0 DFAERN CCN(CC)C(=O)COc1cccc2c(CC(C)=O)c[nH]c21 ZINC000090449501 185296996 /nfs/dbraw/zinc/29/69/96/185296996.db2.gz YTALUPDYVAXTMJ-UHFFFAOYSA-N 0 0 302.374 2.547 10 0 DFAERN NC(=S)SC[C@@H](O)CSc1nc2ccccc2s1 ZINC000090697109 185309843 /nfs/dbraw/zinc/30/98/43/185309843.db2.gz ULRAWGCAVDFZIJ-SSDOTTSWSA-N 0 0 316.498 2.726 10 0 DFAERN O=C(NCc1ccccn1)c1ccc2[nH]c(-c3cc[nH]n3)cc2c1 ZINC000090624007 185307216 /nfs/dbraw/zinc/30/72/16/185307216.db2.gz UYIWLCJXZPDQDX-UHFFFAOYSA-N 0 0 317.352 2.883 10 0 DFAERN C[C@H]1C=C[C@H](C)N1C(=O)c1nc(-c2ccsc2)cnc1N ZINC000584661782 398396896 /nfs/dbraw/zinc/39/68/96/398396896.db2.gz JEYOGYMHKHGOMY-UWVGGRQHSA-N 0 0 300.387 2.576 10 0 DFAERN O=C(c1ncoc1[C@@H]1CCCO1)N1CC2(CCC2)[C@@H]1C1CC1 ZINC000330309877 231784577 /nfs/dbraw/zinc/78/45/77/231784577.db2.gz NBKIOCUYUNMFMQ-WFASDCNBSA-N 0 0 302.374 2.931 10 0 DFAERN CCOc1cc([C@@H](O)c2ccc3c(c2)OCO3)ccc1OC ZINC000021300391 398412423 /nfs/dbraw/zinc/41/24/23/398412423.db2.gz WLAKGWDVJHRVFP-QGZVFWFLSA-N 0 0 302.326 2.904 10 0 DFAERN Clc1ncc(Br)c(OC[C@H]2CCCCO2)n1 ZINC000085786362 398417412 /nfs/dbraw/zinc/41/74/12/398417412.db2.gz CJRIFDOTEMFKEM-SSDOTTSWSA-N 0 0 307.575 2.840 10 0 DFAERN O=C(Cc1c(Cl)cccc1Cl)N1CCCC[C@@H]1CO ZINC000035215466 190661535 /nfs/dbraw/zinc/66/15/35/190661535.db2.gz XKTUSWKYDKBWTE-SNVBAGLBSA-N 0 0 302.201 2.909 10 0 DFAERN O=C(COc1cc(Cl)ccc1Cl)N1CCCC[C@@H]1CO ZINC000035208673 190661846 /nfs/dbraw/zinc/66/18/46/190661846.db2.gz MIDZFGLPRDNVNB-LLVKDONJSA-N 0 0 318.200 2.746 10 0 DFAERN FC1(F)CC[C@@H](c2nc(I)no2)C1 ZINC000301028375 398493539 /nfs/dbraw/zinc/49/35/39/398493539.db2.gz SZOFALLJNBDHCI-SCSAIBSYSA-N 0 0 300.046 2.577 10 0 DFAERN CC[C@@H](O)CNc1cccc(F)c1I ZINC000300981883 398493641 /nfs/dbraw/zinc/49/36/41/398493641.db2.gz SEZYJWHQHRATBY-SSDOTTSWSA-N 0 0 309.122 2.613 10 0 DFAERN Clc1nc2c(I)c[nH]c2c(Cl)n1 ZINC000306191469 398507414 /nfs/dbraw/zinc/50/74/14/398507414.db2.gz OWEXDONXHZLSDA-UHFFFAOYSA-N 0 0 313.913 2.821 10 0 DFAERN OCc1c(F)c(Br)cc(F)c1Br ZINC000307229714 398510766 /nfs/dbraw/zinc/51/07/66/398510766.db2.gz AULZLKTWZYWHJM-UHFFFAOYSA-N 0 0 301.912 2.982 10 0 DFAERN C[C@@]1(c2nsc(I)n2)CCCS1 ZINC000307187787 398511018 /nfs/dbraw/zinc/51/10/18/398511018.db2.gz QGIPRANBBFPGAJ-ZETCQYMHSA-N 0 0 312.201 2.885 10 0 DFAERN OCc1c(F)cc(Br)c(F)c1Br ZINC000307416431 398511671 /nfs/dbraw/zinc/51/16/71/398511671.db2.gz JKJNKTNYZNXLAC-UHFFFAOYSA-N 0 0 301.912 2.982 10 0 DFAERN S=C1N=NC(c2ccccc2I)O1 ZINC000034964304 398549677 /nfs/dbraw/zinc/54/96/77/398549677.db2.gz SENDEEUPCGQVLV-UHFFFAOYSA-N 0 0 304.112 2.630 10 0 DFAERN Nc1cc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)ccc1O ZINC000034940549 398550045 /nfs/dbraw/zinc/55/00/45/398550045.db2.gz KGMDVISTMHPHKR-UHFFFAOYSA-N 0 0 316.741 2.568 10 0 DFAERN Nc1cc(S(=O)(=O)Nc2ccc(F)cc2Cl)ccc1O ZINC000034973221 398550121 /nfs/dbraw/zinc/55/01/21/398550121.db2.gz OMBASVSTUVTTJZ-UHFFFAOYSA-N 0 0 316.741 2.568 10 0 DFAERN Cc1ccc(S(=O)(=O)/C(=C/c2ccccc2)NC=O)cc1 ZINC000039238501 398559305 /nfs/dbraw/zinc/55/93/05/398559305.db2.gz NRZBBGALPGWOHC-LFIBNONCSA-N 0 0 301.367 2.513 10 0 DFAERN CCOC(=O)Cc1nnc(-c2ccc(Cl)cc2Cl)[nH]1 ZINC000039281184 398559382 /nfs/dbraw/zinc/55/93/82/398559382.db2.gz JDCYSKITXSKERS-UHFFFAOYSA-N 0 0 300.145 2.884 10 0 DFAERN Cc1ccc(-c2cc3c(N4CCC[C@H](O)C4)nccn3n2)cc1C ZINC000070459440 190897815 /nfs/dbraw/zinc/89/78/15/190897815.db2.gz VVTJWURCAOWKHF-INIZCTEOSA-N 0 0 322.412 2.974 10 0 DFAERN COC(=O)[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCC1=O ZINC000070460801 190899164 /nfs/dbraw/zinc/89/91/64/190899164.db2.gz VHHBWQOHAKOOEY-SNVBAGLBSA-N 0 0 316.184 2.557 10 0 DFAERN CC(C)(C)OC(=O)N[C@@H]1CCN(CC(=O)c2cccc(F)c2)C1 ZINC000070459790 398595144 /nfs/dbraw/zinc/59/51/44/398595144.db2.gz WBTCPSBKLZRTPU-CQSZACIVSA-N 0 0 322.380 2.607 10 0 DFAERN Cc1nonc1COc1ccc(I)cc1 ZINC000070261924 398594132 /nfs/dbraw/zinc/59/41/32/398594132.db2.gz AHYMNYMGDMHSRU-UHFFFAOYSA-N 0 0 316.098 2.562 10 0 DFAERN Cc1cccnc1-c1nnc(I)s1 ZINC000071052298 398610056 /nfs/dbraw/zinc/61/00/56/398610056.db2.gz QTCIDCGUASGZSF-UHFFFAOYSA-N 0 0 303.128 2.513 10 0 DFAERN O=C([O-])Cc1cccc(OC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c1 ZINC000072135556 191045898 /nfs/dbraw/zinc/04/58/98/191045898.db2.gz LDAXRECGTVPRPT-DOTOQJQBSA-N 0 0 303.402 2.957 10 0 DFAERN CCCCNC(=O)[C@H](C)n1nc(-c2ccc(F)cc2)ccc1=O ZINC000044392062 398642617 /nfs/dbraw/zinc/64/26/17/398642617.db2.gz WUIBSDKKODOIOH-LBPRGKRZSA-N 0 0 317.364 2.527 10 0 DFAERN CCOc1ccc(C)cc1S(=O)(=O)N[C@@H](C)Cc1ccco1 ZINC000044444041 398643318 /nfs/dbraw/zinc/64/33/18/398643318.db2.gz GXRUZVZVHPEPSN-ZDUSSCGKSA-N 0 0 323.414 2.896 10 0 DFAERN O=C(Cc1csc(-n2cccc2)n1)NCc1cccs1 ZINC000044440977 398643749 /nfs/dbraw/zinc/64/37/49/398643749.db2.gz UPFFHJSQIKJKKN-UHFFFAOYSA-N 0 0 303.412 2.854 10 0 DFAERN Cc1ccc(NC(=O)C2CCN(C(=O)NC3CC3)CC2)cc1C ZINC000044457999 398644237 /nfs/dbraw/zinc/64/42/37/398644237.db2.gz GQKURNHYGMTXCW-UHFFFAOYSA-N 0 0 315.417 2.826 10 0 DFAERN COCc1nc([C@@H]2CCCCCN2C(=O)c2ccccc2)no1 ZINC000096001263 398658578 /nfs/dbraw/zinc/65/85/78/398658578.db2.gz IDYAPXHYUHUQMN-AWEZNQCLSA-N 0 0 315.373 2.974 10 0 DFAERN COc1ccc(Cn2nnc3c2nc(Cl)nc3Cl)cc1 ZINC000096177947 398659270 /nfs/dbraw/zinc/65/92/70/398659270.db2.gz VOKFGFOOBOAOCK-UHFFFAOYSA-N 0 0 310.144 2.585 10 0 DFAERN CN(C[C@@]12CCC[C@H]1N(C)C(=O)CC2)C(=O)NC1CCCCC1 ZINC000097942908 398669965 /nfs/dbraw/zinc/66/99/65/398669965.db2.gz ZUIHIVVCJGFBTB-QAPCUYQASA-N 0 0 321.465 2.752 10 0 DFAERN CCCNC(=O)N1CCCC[C@@H]1c1nncn1-c1ccccc1 ZINC000097941611 398670032 /nfs/dbraw/zinc/67/00/32/398670032.db2.gz HZHGXMJBPSOFIB-OAHLLOKOSA-N 0 0 313.405 2.914 10 0 DFAERN c1cncc(-c2nc3nccc(-c4ccc5c(c4)OCO5)n3n2)c1 ZINC000072451347 191170400 /nfs/dbraw/zinc/17/04/00/191170400.db2.gz BCMJMVDSIRNSFB-UHFFFAOYSA-N 0 0 317.308 2.582 10 0 DFAERN Cc1nc(N2CCCC2)ncc1C(=O)Nc1ccccc1F ZINC000072465117 191174057 /nfs/dbraw/zinc/17/40/57/191174057.db2.gz PTWBFYJQFKSADF-UHFFFAOYSA-N 0 0 300.337 2.777 10 0 DFAERN Cc1[nH]nc2ncc3c(c12)C(=O)N(c1ccc(C)c(C)c1)C3=O ZINC000072469270 191175143 /nfs/dbraw/zinc/17/51/43/191175143.db2.gz MCVRDPDBSXRQCQ-UHFFFAOYSA-N 0 0 306.325 2.684 10 0 DFAERN O=C1OC(c2ccccc2F)=N/C1=C/c1ccc2c(c1)OCO2 ZINC000000274946 180745028 /nfs/dbraw/zinc/74/50/28/180745028.db2.gz HPVPRGUJGPDTLV-NTUHNPAUSA-N 0 0 311.268 2.899 10 0 DFAERN CCc1c(C#N)cc(I)cc1C(=O)OC ZINC000396167220 398679921 /nfs/dbraw/zinc/67/99/21/398679921.db2.gz XQBPRPSSOOGPMN-UHFFFAOYSA-N 0 0 315.110 2.512 10 0 DFAERN CCc1ccc(C(=O)OC)c(C#N)c1I ZINC000396167109 398679936 /nfs/dbraw/zinc/67/99/36/398679936.db2.gz XJDQHOAEUBGXTN-UHFFFAOYSA-N 0 0 315.110 2.512 10 0 DFAERN CCc1c(C#N)ccc(I)c1C(=O)OC ZINC000396160777 398679986 /nfs/dbraw/zinc/67/99/86/398679986.db2.gz OOUUMIQLWBIJJG-UHFFFAOYSA-N 0 0 315.110 2.512 10 0 DFAERN CCOC(=O)c1c(C)cc(C#N)cc1I ZINC000396165236 398680009 /nfs/dbraw/zinc/68/00/09/398680009.db2.gz SPBQATIAJYDZJF-UHFFFAOYSA-N 0 0 315.110 2.648 10 0 DFAERN NC(=O)C[S@](=O)Cc1ccccc1-c1cccc(Cl)c1 ZINC000073310674 191303429 /nfs/dbraw/zinc/30/34/29/191303429.db2.gz DQOBZFILTLTMKJ-FQEVSTJZSA-N 0 0 307.802 2.741 10 0 DFAERN Fc1cccnc1N[C@H]1CO[C@@]2(CCN(c3nccs3)C2)C1 ZINC000096219141 283032663 /nfs/dbraw/zinc/03/26/63/283032663.db2.gz MWAQUZYHSXYGCS-ABAIWWIYSA-N 0 0 320.393 2.527 10 0 DFAERN CCCCNC(=O)CCN(C(=O)c1cc(C)oc1C)C1CC1 ZINC000004876082 181167302 /nfs/dbraw/zinc/16/73/02/181167302.db2.gz ZYVBTRVQBUUYOV-UHFFFAOYSA-N 0 0 306.406 2.807 10 0 DFAERN COC(OC)C(=O)C1=C(O)[C@@H](CCc2ccccc2)CCC1 ZINC000113267739 398739182 /nfs/dbraw/zinc/73/91/82/398739182.db2.gz KQKNBNJRBSQYNA-CABCVRRESA-N 0 0 304.386 2.793 10 0 DFAERN CCc1ccc(Oc2nc3ccccc3n3c(=O)[nH]nc23)cc1 ZINC000073665828 191338848 /nfs/dbraw/zinc/33/88/48/191338848.db2.gz BUOVQDSMQVEPAQ-UHFFFAOYSA-N 0 0 306.325 2.926 10 0 DFAERN S=c1nc[nH]c2nc(N3CCc4ccccc4C3)sc21 ZINC000073666282 191339267 /nfs/dbraw/zinc/33/92/67/191339267.db2.gz FJLWLWOPPSXYOI-UHFFFAOYSA-N 0 0 300.412 2.938 10 0 DFAERN Oc1ccc(-c2cnc3ccc(NC4CCOCC4)nn32)cc1 ZINC000115128255 398750009 /nfs/dbraw/zinc/75/00/09/398750009.db2.gz DFYXVCWJEDZGPJ-UHFFFAOYSA-N 0 0 310.357 2.693 10 0 DFAERN C[C@H]1CC(=O)NN=C1c1ccc2[nH]c(-c3ccc(O)cc3)nc2c1 ZINC000005115973 181205143 /nfs/dbraw/zinc/20/51/43/181205143.db2.gz QOAXSEARPHDXFC-JTQLQIEISA-N 0 0 320.352 2.796 10 0 DFAERN CC[C@H](Cc1ccccc1)NC(=O)Cn1cc2c(n1)CCCC2 ZINC000005147493 181209332 /nfs/dbraw/zinc/20/93/32/181209332.db2.gz KPVSTJCMESCCTJ-QGZVFWFLSA-N 0 0 311.429 2.899 10 0 DFAERN CC(=O)Nc1ccc(O)c(-c2cc(NC(C)=O)ccc2O)c1 ZINC000005160689 181212166 /nfs/dbraw/zinc/21/21/66/181212166.db2.gz PHJCCQZHFLRCAA-UHFFFAOYSA-N 0 0 300.314 2.682 10 0 in-vitro DFAERN CCC(=O)N1CCN(c2nc3c(cccc3CC)s2)CC1 ZINC000005181593 181213842 /nfs/dbraw/zinc/21/38/42/181213842.db2.gz IJJYHXGOSSQOAD-UHFFFAOYSA-N 0 0 303.431 2.917 10 0 DFAERN Cc1ccc(C)c(NC(=O)[C@@H](C)Sc2nc(C)cc(=O)[nH]2)c1 ZINC000005238094 181220680 /nfs/dbraw/zinc/22/06/80/181220680.db2.gz SARDQACVYLEKDY-GFCCVEGCSA-N 0 0 317.414 2.814 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](CSc2ncc(F)cn2)C1 ZINC000085333974 192491593 /nfs/dbraw/zinc/49/15/93/192491593.db2.gz HNFPDSOQFVNJFG-JTQLQIEISA-N 0 0 313.398 2.965 10 0 DFAERN CC(C)CNC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 ZINC000005643572 181267464 /nfs/dbraw/zinc/26/74/64/181267464.db2.gz RRZYQJGWTLPLEV-UHFFFAOYSA-N 0 0 322.364 2.873 10 0 DFAERN COC(=O)c1cccc(NCc2cccs2)c1C(=O)OC ZINC000118777553 398772515 /nfs/dbraw/zinc/77/25/15/398772515.db2.gz SCKHHFCGUUBILP-UHFFFAOYSA-N 0 0 305.355 2.933 10 0 DFAERN COC(=O)c1cccc(NCc2ccc(C)o2)c1C(=O)OC ZINC000118780476 398772529 /nfs/dbraw/zinc/77/25/29/398772529.db2.gz MXCNHFLOUDDSCQ-UHFFFAOYSA-N 0 0 303.314 2.773 10 0 DFAERN COc1ccccc1NC(=O)c1ccc(OC(C)=O)c(OC)c1 ZINC000005834521 181287711 /nfs/dbraw/zinc/28/77/11/181287711.db2.gz TYEQNNRNOXTQLV-UHFFFAOYSA-N 0 0 315.325 2.881 10 0 DFAERN COc1ccc(-c2nnnn2CCC(=O)c2ccccc2)cc1 ZINC000049114177 398791477 /nfs/dbraw/zinc/79/14/77/398791477.db2.gz KISDNKQDCDJLAY-UHFFFAOYSA-N 0 0 308.341 2.622 10 0 DFAERN COc1ccc(/C=C2/N=C(c3ccccc3)NC2=O)cc1OC ZINC000005893847 181293842 /nfs/dbraw/zinc/29/38/42/181293842.db2.gz FXNOTGCZQPYQQF-GXDHUFHOSA-N 0 0 308.337 2.621 10 0 DFAERN NC(=S)c1ccc(Cl)c(N2C(=O)c3ccccc3C2=O)c1 ZINC000127957383 398824768 /nfs/dbraw/zinc/82/47/68/398824768.db2.gz KOFCGPLNTWIHBT-UHFFFAOYSA-N 0 0 316.769 2.775 10 0 DFAERN CC[C@H]1N=C(Nc2nc(C)cc(C)n2)N(c2ccc(C)cc2)C1=O ZINC000005909575 181295081 /nfs/dbraw/zinc/29/50/81/181295081.db2.gz IPFDCQVUAMHBMR-OAHLLOKOSA-N 0 0 323.400 2.995 10 0 DFAERN CCOC(=N)c1ncc(Br)cc1Br ZINC000130028250 398841778 /nfs/dbraw/zinc/84/17/78/398841778.db2.gz JYTZLSMRTNCWEZ-UHFFFAOYSA-N 0 0 307.973 2.968 10 0 DFAERN CC[C@H](NC(=O)N1CC(=O)N[C@H]2CCCC[C@@H]21)c1cccs1 ZINC000133937885 398863525 /nfs/dbraw/zinc/86/35/25/398863525.db2.gz ZBCXMXYOTDQVRL-AVGNSLFASA-N 0 0 321.446 2.652 10 0 DFAERN CC[C@@H]1N=C(Nc2nc(C)cc(C)n2)N(c2ccc(C)cc2)C1=O ZINC000005910381 181295987 /nfs/dbraw/zinc/29/59/87/181295987.db2.gz IPFDCQVUAMHBMR-HNNXBMFYSA-N 0 0 323.400 2.995 10 0 DFAERN C[C@H](NC(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000053994462 398887087 /nfs/dbraw/zinc/88/70/87/398887087.db2.gz GZUSCPSZTIZIEP-GFCCVEGCSA-N 0 0 324.336 2.555 10 0 DFAERN Cc1[nH]c2nc(-c3ccccc3)nc(NCCC(N)=O)c2c1C ZINC000140927712 398892678 /nfs/dbraw/zinc/89/26/78/398892678.db2.gz LSYFPPQSWNELNC-UHFFFAOYSA-N 0 0 309.373 2.529 10 0 DFAERN O=C([O-])c1ccc(C[NH2+]C[C@@H]2COC3(CCCCCC3)O2)cc1 ZINC000263408411 295990252 /nfs/dbraw/zinc/99/02/52/295990252.db2.gz KONXCUSYTPRTTF-MRXNPFEDSA-N 0 0 319.401 2.940 10 0 DFAERN CCn1c(COc2ccc(C=O)cc2)nc2ccccc2c1=O ZINC000144222265 398904270 /nfs/dbraw/zinc/90/42/70/398904270.db2.gz FVGOYOSEYTYCRG-UHFFFAOYSA-N 0 0 308.337 2.808 10 0 DFAERN COC(=C(C#N)C#N)c1ccc(I)cc1 ZINC000145510480 398908433 /nfs/dbraw/zinc/90/84/33/398908433.db2.gz MYNRIWJMWLUIBO-UHFFFAOYSA-N 0 0 310.094 2.696 10 0 DFAERN CCOC(=O)c1sc(-c2cn(CCC3CC3)nn2)nc1C ZINC000146699245 398910719 /nfs/dbraw/zinc/91/07/19/398910719.db2.gz OAZWVEHDGYIGEI-UHFFFAOYSA-N 0 0 306.391 2.687 10 0 DFAERN COC(=O)c1cc(NCCc2ccc(OC)cc2)nc(Cl)n1 ZINC000147818929 398913958 /nfs/dbraw/zinc/91/39/58/398913958.db2.gz IIRYMMCEBGLKFH-UHFFFAOYSA-N 0 0 321.764 2.580 10 0 DFAERN CC(=O)Nc1ccc(Nc2ncc(C(F)(F)F)cc2N)cn1 ZINC000148226390 398915505 /nfs/dbraw/zinc/91/55/05/398915505.db2.gz CSMIYBAIMLHGLI-UHFFFAOYSA-N 0 0 311.267 2.780 10 0 DFAERN O=C(OCc1ccccc1)N1C[C@@H]2CON[C@@]2(c2ccccc2)C1 ZINC000150076127 398919685 /nfs/dbraw/zinc/91/96/85/398919685.db2.gz OKGIKSGEKIAVMM-IEBWSBKVSA-N 0 0 324.380 2.685 10 0 DFAERN Ic1nnc(C2(c3ccccc3)CC2)o1 ZINC000157891791 398956179 /nfs/dbraw/zinc/95/61/79/398956179.db2.gz RATDJYXKEOGVKU-UHFFFAOYSA-N 0 0 312.110 2.754 10 0 DFAERN Brc1noc(-c2ccc(Br)cn2)n1 ZINC000158570615 398958171 /nfs/dbraw/zinc/95/81/71/398958171.db2.gz NIIVWDGPHKWVLH-UHFFFAOYSA-N 0 0 304.929 2.657 10 0 DFAERN O=C(Nc1ccc2cc[nH]c2c1)N1CCC[C@@H](Cn2ccnn2)C1 ZINC000194355917 201209085 /nfs/dbraw/zinc/20/90/85/201209085.db2.gz RVCMLCJHKQFRHK-CYBMUJFWSA-N 0 0 324.388 2.704 10 0 DFAERN CCn1ncc2c1ncc(I)c2Cl ZINC000165888398 398991808 /nfs/dbraw/zinc/99/18/08/398991808.db2.gz LTIYBLWELDCUHF-UHFFFAOYSA-N 0 0 307.522 2.709 10 0 DFAERN CNC(=O)Nc1c(Br)cccc1Br ZINC000165041266 398990586 /nfs/dbraw/zinc/99/05/86/398990586.db2.gz QIYWEODKDHCUDT-UHFFFAOYSA-N 0 0 307.973 2.963 10 0 DFAERN O=c1c(Br)c(Cl)ncn1CCC(F)(F)F ZINC000166312011 398993436 /nfs/dbraw/zinc/99/34/36/398993436.db2.gz UUDMYRMQTBLGHK-UHFFFAOYSA-N 0 0 305.481 2.612 10 0 DFAERN C[C@H]1C[C@H]1CNc1ccc(N)cc1I ZINC000166727651 398993651 /nfs/dbraw/zinc/99/36/51/398993651.db2.gz IPFJDIZCUCXPSR-YUMQZZPRSA-N 0 0 302.159 2.941 10 0 DFAERN CCOC(=O)NN1C(=O)c2ccccc2N[C@@H]1c1ccoc1 ZINC000006517761 181348998 /nfs/dbraw/zinc/34/89/98/181348998.db2.gz BQCIRBDZLWCFQD-ZDUSSCGKSA-N 0 0 301.302 2.507 10 0 DFAERN CC(C)NC(=O)CCN1C(=O)[C@@H](C)S[C@@H]1c1ccccc1F ZINC000006832871 181397797 /nfs/dbraw/zinc/39/77/97/181397797.db2.gz JLMWPCNONCXINA-BDJLRTHQSA-N 0 0 324.421 2.703 10 0 DFAERN C[C@@H](C(=O)Nc1ccc(Cl)cn1)N1Cc2ccccc2C1=O ZINC000006875883 181398901 /nfs/dbraw/zinc/39/89/01/181398901.db2.gz WTWBVSDGIHMFFC-JTQLQIEISA-N 0 0 315.760 2.718 10 0 DFAERN Ic1ccnc(OCc2ccccc2)n1 ZINC000091362233 193046294 /nfs/dbraw/zinc/04/62/94/193046294.db2.gz ZOHLJHPNLAHFOE-UHFFFAOYSA-N 0 0 312.110 2.660 10 0 DFAERN C[C@@H]1Cc2nc3c(cnn3-c3ccccc3F)c(N)c2C(=O)C1 ZINC000618256469 399054043 /nfs/dbraw/zinc/05/40/43/399054043.db2.gz JACGZUTZRIKGBM-SECBINFHSA-N 0 0 310.332 2.907 10 0 DFAERN CNC(=O)c1cc(NC(=O)/C=C\c2cccc(O)c2)ccc1F ZINC000606444170 399071731 /nfs/dbraw/zinc/07/17/31/399071731.db2.gz MMBOZLRVNJOPTI-YVMONPNESA-N 0 0 314.316 2.543 10 0 DFAERN COc1cccc([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2CO)c1 ZINC000254793341 202906728 /nfs/dbraw/zinc/90/67/28/202906728.db2.gz PCLPAHXXKYMSHU-UKRRQHHQSA-N 0 0 307.390 2.638 10 0 DFAERN Cn1nc(I)c2c1cc(Cl)cc2F ZINC000261507931 203074203 /nfs/dbraw/zinc/07/42/03/203074203.db2.gz NXYGLZFUSNLVRL-UHFFFAOYSA-N 0 0 310.497 2.970 10 0 DFAERN COCCN(CCOC)C(=S)Nc1ccc(C)c(Cl)c1 ZINC000007570426 181475565 /nfs/dbraw/zinc/47/55/65/181475565.db2.gz UFAQORMDLWWFRZ-UHFFFAOYSA-N 0 0 316.854 2.940 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](OCc2ccc(Cl)nn2)C1 ZINC000095083145 193419235 /nfs/dbraw/zinc/41/92/35/193419235.db2.gz UDZPBBAVLOQMKG-NSHDSACASA-N 0 0 313.785 2.656 10 0 DFAERN Cc1cc(Cl)nc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)n1 ZINC000095089871 193421779 /nfs/dbraw/zinc/42/17/79/193421779.db2.gz PPCFKMVWDWCSQM-JTQLQIEISA-N 0 0 312.801 2.542 10 0 DFAERN Cc1ccnc([S@@](=O)C[C@H]2CCN(C(=O)OC(C)(C)C)C2)c1 ZINC000095090363 193422224 /nfs/dbraw/zinc/42/22/24/193422224.db2.gz RCPGXDFPNWODPA-WHEQGISXSA-N 0 0 324.446 2.755 10 0 DFAERN COc1cccc([C@H]2CN(C(=O)OC(C)(C)C)CCN2)c1OC ZINC000095752222 193447369 /nfs/dbraw/zinc/44/73/69/193447369.db2.gz HELSIWDVNXEOAS-CYBMUJFWSA-N 0 0 322.405 2.585 10 0 DFAERN CC(C)(C)OC(=O)N1CCN[C@@H](Cc2c(F)cccc2F)C1 ZINC000095752559 193447975 /nfs/dbraw/zinc/44/79/75/193447975.db2.gz NXJAXMOOOULJCG-NSHDSACASA-N 0 0 312.360 2.716 10 0 DFAERN CCOC(=O)c1cc(OC(C)=O)c2c(OC)ccc(OC)c2c1 ZINC000095937536 193450633 /nfs/dbraw/zinc/45/06/33/193450633.db2.gz PTDZJPKRIGERKK-UHFFFAOYSA-N 0 0 318.325 2.959 10 0 DFAERN COc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1N ZINC000009280326 181611477 /nfs/dbraw/zinc/61/14/77/181611477.db2.gz AFPAEZAKZKECFN-UHFFFAOYSA-N 0 0 308.341 2.715 10 0 DFAERN CC(C)(C)C(=O)NC[C@@H]1CN(c2ccc(Cl)cc2)C(=O)O1 ZINC000009071168 181600685 /nfs/dbraw/zinc/60/06/85/181600685.db2.gz PULHRIPBRKODCN-GFCCVEGCSA-N 0 0 310.781 2.828 10 0 DFAERN CC[C@@H](C)Oc1cccc(C(=O)NC(=S)NCCCOC)c1 ZINC000010669844 181676957 /nfs/dbraw/zinc/67/69/57/181676957.db2.gz NHRJLYXXRGPCJS-GFCCVEGCSA-N 0 0 324.446 2.505 10 0 DFAERN Nc1ccc2nc(C(F)(F)F)n(-c3ccc(O)cc3)c(=O)c2c1 ZINC000011848879 181710525 /nfs/dbraw/zinc/71/05/25/181710525.db2.gz GFLPFOZVHIAMAC-UHFFFAOYSA-N 0 0 321.258 2.692 10 0 DFAERN Cc1cc(NC(=O)[C@H](CC(C)C)NC(=O)c2ccccc2)no1 ZINC000012028395 181724523 /nfs/dbraw/zinc/72/45/23/181724523.db2.gz SJHCHXTZRXGOJH-AWEZNQCLSA-N 0 0 315.373 2.766 10 0 DFAERN Cc1cc(C(=O)/N=c2/sc3cc(C)c(C)cc3n2C)nn1C ZINC000013375966 181847277 /nfs/dbraw/zinc/84/72/77/181847277.db2.gz PLUKAHRVTLALON-WUKNDPDISA-N 0 0 314.414 2.640 10 0 DFAERN C[C@]12CC[C@H]3[C@@H](C[C@H](O)C4=CCCC[C@@]43CO)[C@@H]1CCC2=O ZINC000013470377 181853689 /nfs/dbraw/zinc/85/36/89/181853689.db2.gz FITTWLFIFVRTBR-HDOZPKFNSA-N 0 0 304.430 2.852 10 0 DFAERN CCn1ccc(C(=O)Nc2nc3ccc(OC)cc3s2)n1 ZINC000013702348 181881718 /nfs/dbraw/zinc/88/17/18/181881718.db2.gz OKXNWQJHTATJSH-UHFFFAOYSA-N 0 0 302.359 2.774 10 0 DFAERN CC(C)NC(=O)c1cccc(NC(=S)NC(=O)C(C)(C)C)c1 ZINC000014835540 181972761 /nfs/dbraw/zinc/97/27/61/181972761.db2.gz UETXKXDZDWCPOZ-UHFFFAOYSA-N 0 0 321.446 2.684 10 0 DFAERN CCC[C@@H](C)NC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2C)C1 ZINC000015465910 182003922 /nfs/dbraw/zinc/00/39/22/182003922.db2.gz DMSXXWICEBSOBS-CABCVRRESA-N 0 0 302.418 2.961 10 0 DFAERN CCC[C@@H](C)NC(=O)[C@H]1CC(=O)N(c2cc(C)ccc2C)C1 ZINC000015464517 182004142 /nfs/dbraw/zinc/00/41/42/182004142.db2.gz WVQNWYHYGRBFQG-CABCVRRESA-N 0 0 302.418 2.961 10 0 DFAERN C[C@H]1CCCN(CN2c3ccccc3[C@]3(OCCS3)C2=O)C1 ZINC000016609117 182053658 /nfs/dbraw/zinc/05/36/58/182053658.db2.gz YQDCHVVJYAXBKI-SUMWQHHRSA-N 0 0 318.442 2.639 10 0 DFAERN CC(C)c1ccc(OCC(=O)Nc2sccc2C(N)=O)cc1 ZINC000016668578 182056942 /nfs/dbraw/zinc/05/69/42/182056942.db2.gz XWRKGJRMGFYSPM-UHFFFAOYSA-N 0 0 318.398 2.988 10 0 DFAERN CCOCCO[C@@H](C)C(=O)Nc1c(Cl)cc(N)cc1Cl ZINC000019230461 182108821 /nfs/dbraw/zinc/10/88/21/182108821.db2.gz HQLUOKGBPKQELS-QMMMGPOBSA-N 0 0 321.204 2.956 10 0 DFAERN CCCCN1CN=C(Nc2nc(C)c3cccc(C)c3n2)NC1 ZINC000019320397 182114794 /nfs/dbraw/zinc/11/47/94/182114794.db2.gz OGAQUNMIOJPDFC-UHFFFAOYSA-N 0 0 312.421 2.635 10 0 DFAERN C[C@@H](OC[C@@H]1CCCN1C(=O)OC(C)(C)C)c1cnccn1 ZINC000095089398 296206535 /nfs/dbraw/zinc/20/65/35/296206535.db2.gz BMQXTPQIESHPQZ-OLZOCXBDSA-N 0 0 307.394 2.954 10 0 DFAERN O=C(CNCc1ccccn1)Nc1ccc(Br)cc1 ZINC000020054028 182184852 /nfs/dbraw/zinc/18/48/52/182184852.db2.gz SMPQBXMZVVKXID-UHFFFAOYSA-N 0 0 320.190 2.572 10 0 DFAERN CCOC(=O)c1nn(-c2ccccc2Br)cc1C=O ZINC000020272288 182202026 /nfs/dbraw/zinc/20/20/26/182202026.db2.gz ANLGOPWJRCVOIL-UHFFFAOYSA-N 0 0 323.146 2.624 10 0 DFAERN O=C(NC1CCCCC1)[C@@H]1CCCN1C(=O)c1ccc(F)cc1 ZINC000020302066 182204327 /nfs/dbraw/zinc/20/43/27/182204327.db2.gz FHSVCSJJQRUORK-INIZCTEOSA-N 0 0 318.392 2.879 10 0 DFAERN COc1ccc(-c2nnc3c4ccccc4c(OC)nn23)cc1 ZINC000020412855 182214813 /nfs/dbraw/zinc/21/48/13/182214813.db2.gz SSSZPXUFSTXZHI-UHFFFAOYSA-N 0 0 306.325 2.962 10 0 DFAERN COc1cccc(OCC(=O)Nc2cc(N)ccc2Cl)c1 ZINC000020344378 182209847 /nfs/dbraw/zinc/20/98/47/182209847.db2.gz PTAJWXPPEXOSPA-UHFFFAOYSA-N 0 0 306.749 2.948 10 0 DFAERN Cc1ccc(C(=O)NC2=N[C@H]3CC(C)(C)CC(=O)[C@@H]3S2)cc1 ZINC000020366701 182211785 /nfs/dbraw/zinc/21/17/85/182211785.db2.gz JFMKNEYPCNHZCB-GXTWGEPZSA-N 0 0 316.426 2.954 10 0 DFAERN Cc1cc(C(=O)Nc2ccc(Br)cn2)ccc1N ZINC000020373191 182212450 /nfs/dbraw/zinc/21/24/50/182212450.db2.gz BBIVGSIIAJVEFO-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN CCOC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C ZINC000097673669 193745605 /nfs/dbraw/zinc/74/56/05/193745605.db2.gz MRMXRQDZOOGIBV-CQSZACIVSA-N 0 0 323.389 2.694 10 0 DFAERN CS(=O)(=O)c1cccc([C@H](N)c2ccc(Cl)s2)c1 ZINC000020375152 182213040 /nfs/dbraw/zinc/21/30/40/182213040.db2.gz HJSIOUYWUVETFN-LBPRGKRZSA-N 0 0 301.820 2.853 10 0 DFAERN Cc1nn(C)c(Oc2ccc(F)cc2Br)c1CO ZINC000020468670 182221459 /nfs/dbraw/zinc/22/14/59/182221459.db2.gz CJPQIFZJLDQJBR-UHFFFAOYSA-N 0 0 315.142 2.915 10 0 DFAERN Nc1cc(NC(=O)c2cncc(Br)c2)ccc1F ZINC000020480821 182222718 /nfs/dbraw/zinc/22/27/18/182222718.db2.gz CYAXEORNHFPQSD-UHFFFAOYSA-N 0 0 310.126 2.818 10 0 DFAERN C[C@@H](Nc1cc(Cl)c(Cl)cc1Cl)C(=O)NC(N)=O ZINC000020420202 182215947 /nfs/dbraw/zinc/21/59/47/182215947.db2.gz BRAZIWXHBWWMGQ-SCSAIBSYSA-N 0 0 310.568 2.642 10 0 DFAERN Cc1c(C(=O)Nc2ccc(F)cc2Br)cnn1C ZINC000020430175 182216663 /nfs/dbraw/zinc/21/66/63/182216663.db2.gz QHMIAEFGWLDADV-UHFFFAOYSA-N 0 0 312.142 2.882 10 0 DFAERN Cc1cc(Br)cc(C)c1NC(=O)CC(N)=S ZINC000020433261 182217142 /nfs/dbraw/zinc/21/71/42/182217142.db2.gz BFDGQPAMXIWSSU-UHFFFAOYSA-N 0 0 301.209 2.681 10 0 DFAERN O=C1NCCCC[C@H]1Nc1ccc(F)cc1Br ZINC000020430817 182217177 /nfs/dbraw/zinc/21/71/77/182217177.db2.gz WKWBKNGIDAWYRP-LLVKDONJSA-N 0 0 301.159 2.669 10 0 DFAERN Nc1ccc(Cl)cc1NC(=O)[C@@H]1COc2ccccc2O1 ZINC000020559020 182231677 /nfs/dbraw/zinc/23/16/77/182231677.db2.gz PVTRVDVQOOFRSC-AWEZNQCLSA-N 0 0 304.733 2.701 10 0 DFAERN CC(C)OCCO[C@@H](C)C(=O)Nc1ccc(Cl)cc1N ZINC000020560561 182232711 /nfs/dbraw/zinc/23/27/11/182232711.db2.gz VQMVOOCSYFJIPS-JTQLQIEISA-N 0 0 300.786 2.691 10 0 DFAERN Cc1ccc(C(=O)Nc2ccc(Br)cc2N)cn1 ZINC000020520913 182226194 /nfs/dbraw/zinc/22/61/94/182226194.db2.gz ZCOOTOZIWOXOFU-UHFFFAOYSA-N 0 0 306.163 2.987 10 0 DFAERN COc1ccc([C@@H]([NH3+])CCCC(=O)[O-])cc1Br ZINC000020522310 182227228 /nfs/dbraw/zinc/22/72/28/182227228.db2.gz YQBRSXQENGUGIJ-JTQLQIEISA-N 0 0 302.168 2.712 10 0 DFAERN COc1ccccc1[C@@H](C)Nc1cccc(S(N)(=O)=O)c1 ZINC000020550619 182229963 /nfs/dbraw/zinc/22/99/63/182229963.db2.gz NRRKPZIVBHVTTC-LLVKDONJSA-N 0 0 306.387 2.516 10 0 DFAERN CC(C)(C)NC(=O)[C@@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1 ZINC000020613523 182238752 /nfs/dbraw/zinc/23/87/52/182238752.db2.gz JDNYUAUHQXUHRH-SECBINFHSA-N 0 0 312.772 2.747 10 0 DFAERN O=C(NCc1ccccc1Cl)c1cnc(N2CCCC2)nc1 ZINC000021034612 182261895 /nfs/dbraw/zinc/26/18/95/182261895.db2.gz XKJDASHWMGQTKU-UHFFFAOYSA-N 0 0 316.792 2.660 10 0 DFAERN NC(=S)c1ccccc1NC(=O)COc1ccc(Cl)cc1 ZINC000021510021 182276487 /nfs/dbraw/zinc/27/64/87/182276487.db2.gz GUWKORVDYNZPNA-UHFFFAOYSA-N 0 0 320.801 2.992 10 0 DFAERN Cc1ccc(N[C@H](C)c2ccccc2F)cc1S(N)(=O)=O ZINC000021789078 182289256 /nfs/dbraw/zinc/28/92/56/182289256.db2.gz RZVSGMXLIZVGNX-LLVKDONJSA-N 0 0 308.378 2.955 10 0 DFAERN O=C(/C=C/c1ccco1)Nc1ccc(CN2C(=O)CCC2=O)cc1 ZINC000024836628 182392030 /nfs/dbraw/zinc/39/20/30/182392030.db2.gz AALYSGFKLMHNFX-BQYQJAHWSA-N 0 0 324.336 2.581 10 0 DFAERN CCOC(=O)C1=C(C)N(C)C(=O)N(C)[C@@H]1c1c(F)cccc1F ZINC000025670335 182419583 /nfs/dbraw/zinc/41/95/83/182419583.db2.gz IVRLHCAYNKLHSY-AWEZNQCLSA-N 0 0 324.327 2.840 10 0 DFAERN O=C(OCc1ccccc1)[C@H]1Cc2c3ccccc3[nH]c2CN1 ZINC000027557750 182478018 /nfs/dbraw/zinc/47/80/18/182478018.db2.gz PSTDRLUXXSVTJJ-QGZVFWFLSA-N 0 0 306.365 2.926 10 0 DFAERN COC(=O)Cc1cc(C)c(C(=O)c2ccc(Cl)cc2)n1C ZINC000032264981 182639202 /nfs/dbraw/zinc/63/92/02/182639202.db2.gz YAYWCDAUKRECGZ-UHFFFAOYSA-N 0 0 305.761 2.933 10 0 DFAERN Nc1cc(-c2cc(Br)ccc2Cl)nn1CCO ZINC000037288085 182878248 /nfs/dbraw/zinc/87/82/48/182878248.db2.gz GMDOVFRGEAFLQT-UHFFFAOYSA-N 0 0 316.586 2.541 10 0 DFAERN [NH3+][C@@H](CCSCc1csc(-c2ccsc2)n1)C(=O)[O-] ZINC000037736135 182922002 /nfs/dbraw/zinc/92/20/02/182922002.db2.gz OGFRFOONQGRSPE-JTQLQIEISA-N 0 0 314.457 2.907 10 0 DFAERN C[C@H]1CCCN1S(=O)(=O)c1c(Cl)cc(N)cc1Cl ZINC000037909906 182935667 /nfs/dbraw/zinc/93/56/67/182935667.db2.gz YEJKWKJTROAIIT-ZETCQYMHSA-N 0 0 309.218 2.749 10 0 DFAERN NC(=O)c1ccsc1NC(=O)c1nc(Cl)ccc1Cl ZINC000037975121 182947514 /nfs/dbraw/zinc/94/75/14/182947514.db2.gz HRHPGXOMFJPZKD-UHFFFAOYSA-N 0 0 316.169 2.801 10 0 DFAERN NC(=O)[C@@H](Nc1ccc(Br)cc1)c1ccc(O)cc1 ZINC000037944284 182941278 /nfs/dbraw/zinc/94/12/78/182941278.db2.gz BIJGSQFBYVJCSN-ZDUSSCGKSA-N 0 0 321.174 2.793 10 0 DFAERN C[C@](Nc1cccc(Br)c1)(C(N)=O)c1cccnc1 ZINC000037951131 182941641 /nfs/dbraw/zinc/94/16/41/182941641.db2.gz REMGWHHFYCQZKP-CQSZACIVSA-N 0 0 320.190 2.657 10 0 DFAERN CCOC(=O)CN(CC)C(=O)/C=C/c1c(F)cccc1Cl ZINC000038016470 182964995 /nfs/dbraw/zinc/96/49/95/182964995.db2.gz GXORGKRJDBYCNG-CMDGGOBGSA-N 0 0 313.756 2.904 10 0 DFAERN O[C@@]1(C(F)(F)F)CC(c2ccc(Br)cc2)=NO1 ZINC000039004467 183013476 /nfs/dbraw/zinc/01/34/76/183013476.db2.gz UTIXPPRXNKFAPZ-VIFPVBQESA-N 0 0 310.069 2.824 10 0 DFAERN Cc1oc(-c2ccc(Br)cc2)cc1C(=O)NCCO ZINC000040179490 183045095 /nfs/dbraw/zinc/04/50/95/183045095.db2.gz WEAWDIHRASRSLT-UHFFFAOYSA-N 0 0 324.174 2.740 10 0 DFAERN COCc1nc2ccccc2n1CC(=O)N(C)C1CCCCC1 ZINC000040232130 183048738 /nfs/dbraw/zinc/04/87/38/183048738.db2.gz QSDBMGILSYXAFG-UHFFFAOYSA-N 0 0 315.417 2.974 10 0 DFAERN CCOC(=O)c1ccc(NC(=O)OC(C)(C)C)c2c1OCCO2 ZINC000040443135 183067420 /nfs/dbraw/zinc/06/74/20/183067420.db2.gz AXCNNUNUALDJJJ-UHFFFAOYSA-N 0 0 323.345 2.982 10 0 DFAERN COCCNc1ncnc(Nc2cc(Cl)ccc2C)c1N ZINC000040704966 183121198 /nfs/dbraw/zinc/12/11/98/183121198.db2.gz XHNJRTDRSMRIMG-UHFFFAOYSA-N 0 0 307.785 2.823 10 0 DFAERN COC(=O)c1ccccc1Nc1ncnc(NC(C)(C)C)c1N ZINC000040680560 183117043 /nfs/dbraw/zinc/11/70/43/183117043.db2.gz DZFHYRPWEUMRQZ-UHFFFAOYSA-N 0 0 315.377 2.799 10 0 DFAERN CC(=O)Nc1ccc(Nc2ncnc(NC(C)(C)C)c2N)cc1 ZINC000040680683 183117045 /nfs/dbraw/zinc/11/70/45/183117045.db2.gz ULBYORQJNJMINZ-UHFFFAOYSA-N 0 0 314.393 2.971 10 0 DFAERN Nc1c(Nc2nccs2)ncnc1N1CCc2ccccc21 ZINC000040687361 183117854 /nfs/dbraw/zinc/11/78/54/183117854.db2.gz NUOHYZGROLLMOM-UHFFFAOYSA-N 0 0 310.386 2.953 10 0 DFAERN COc1ccccc1Nc1ncnc(Oc2cccnc2)c1N ZINC000040781567 183132956 /nfs/dbraw/zinc/13/29/56/183132956.db2.gz CQCKOTHKQLHQOO-UHFFFAOYSA-N 0 0 309.329 2.998 10 0 DFAERN Cc1ccc(Nc2ncnc(Nc3ccc(C)cn3)c2N)nc1 ZINC000040798818 183135152 /nfs/dbraw/zinc/13/51/52/183135152.db2.gz HCCBJZMQGQSDFN-UHFFFAOYSA-N 0 0 307.361 2.953 10 0 DFAERN Nc1c(NC2CCCCCC2)ncnc1-n1nnc2ccccc21 ZINC000040800995 183135373 /nfs/dbraw/zinc/13/53/73/183135373.db2.gz SXEKDGBEFDTUPV-UHFFFAOYSA-N 0 0 323.404 2.927 10 0 DFAERN Nc1c(OC2CCCCC2)ncnc1-n1nnc2ccccc21 ZINC000040802174 183136471 /nfs/dbraw/zinc/13/64/71/183136471.db2.gz UNCRSTKKBBOOSX-UHFFFAOYSA-N 0 0 310.361 2.504 10 0 DFAERN CCCNC(=O)c1cc2ccc(OC(=O)CCC)cc2oc1=O ZINC000040891016 183146333 /nfs/dbraw/zinc/14/63/33/183146333.db2.gz VUVBVCJKRPILHU-UHFFFAOYSA-N 0 0 317.341 2.638 10 0 DFAERN Cn1cc(C(=O)NCCc2ccc(F)cc2)c(=O)c2ccccc21 ZINC000041057010 183159901 /nfs/dbraw/zinc/15/99/01/183159901.db2.gz ABGMBRCPYANATO-UHFFFAOYSA-N 0 0 324.355 2.650 10 0 DFAERN Cc1nc(NC(=O)c2cnc3c(F)cccc3c2O)sc1C ZINC000041055635 183160079 /nfs/dbraw/zinc/16/00/79/183160079.db2.gz WCGYBTPVTUQDGD-UHFFFAOYSA-N 0 0 317.345 2.993 10 0 DFAERN Cn1cc(C(=O)N2CCc3ccccc32)c(=O)c2ccccc21 ZINC000041056920 183160329 /nfs/dbraw/zinc/16/03/29/183160329.db2.gz RPFHIQZBOIFKTP-UHFFFAOYSA-N 0 0 304.349 2.741 10 0 DFAERN CC(C)CNC(=O)CCOc1ccc(Br)cc1 ZINC000041507531 183195225 /nfs/dbraw/zinc/19/52/25/183195225.db2.gz HGSFGJQWHYDRPP-UHFFFAOYSA-N 0 0 300.196 2.990 10 0 DFAERN Nc1cnc2ccc(Br)cc2c1N(CCO)C1CC1 ZINC000042479036 183275606 /nfs/dbraw/zinc/27/56/06/183275606.db2.gz KXHHOSNSQWTTDO-UHFFFAOYSA-N 0 0 322.206 2.541 10 0 DFAERN COCCN(CC(C)C)c1ncc(Br)cc1N ZINC000042370180 183260219 /nfs/dbraw/zinc/26/02/19/183260219.db2.gz BWWVNZFYWWRYON-UHFFFAOYSA-N 0 0 302.216 2.535 10 0 DFAERN CC(C)N(CC1CC1)S(=O)(=O)c1ccc(Cl)cc1N ZINC000042563316 183285711 /nfs/dbraw/zinc/28/57/11/183285711.db2.gz XJVIJJOTMFAWOA-UHFFFAOYSA-N 0 0 302.827 2.731 10 0 DFAERN CCN(c1cc(Br)ccc1CO)[C@H](C)COC ZINC000042772597 183307041 /nfs/dbraw/zinc/30/70/41/183307041.db2.gz XUSIQUNVMAUEDW-SNVBAGLBSA-N 0 0 302.212 2.803 10 0 DFAERN Cc1nc(Cl)sc1S(=O)(=O)NCc1cccc(C)c1 ZINC000048266210 183635687 /nfs/dbraw/zinc/63/56/87/183635687.db2.gz SGBHYVHHCRSMDS-UHFFFAOYSA-N 0 0 316.835 2.892 10 0 DFAERN COc1ccc(Cn2nc(C)c(N)c2C)cc1Br ZINC000049596208 183745572 /nfs/dbraw/zinc/74/55/72/183745572.db2.gz DHDUOLQFKMAUKG-UHFFFAOYSA-N 0 0 310.195 2.902 10 0 DFAERN Brc1ccc(OCCOC[C@@H]2CCOC2)cc1 ZINC000049691078 183754262 /nfs/dbraw/zinc/75/42/62/183754262.db2.gz WVODMWXNTKXIDM-LLVKDONJSA-N 0 0 301.180 2.881 10 0 DFAERN O=C(CN1CCSCC1)c1ccc(Br)s1 ZINC000050133118 183774554 /nfs/dbraw/zinc/77/45/54/183774554.db2.gz SQGJISJGKQLFQM-UHFFFAOYSA-N 0 0 306.250 2.742 10 0 DFAERN CCC[C@@H](CC)NS(=O)(=O)c1cc(N)c(F)cc1Cl ZINC000050399394 183785176 /nfs/dbraw/zinc/78/51/76/183785176.db2.gz YDOABLQMMOTQAA-MRVPVSSYSA-N 0 0 308.806 2.918 10 0 DFAERN O=C(/C=C/c1ccccc1Br)NC1(CO)CCCC1 ZINC000053066727 183885787 /nfs/dbraw/zinc/88/57/87/183885787.db2.gz GXBNEPUVYJYLEZ-BQYQJAHWSA-N 0 0 324.218 2.884 10 0 DFAERN C[C@H](Nc1ccc(Cl)c(Cl)c1)C(=O)N1CCOCC1 ZINC000057673474 184045891 /nfs/dbraw/zinc/04/58/91/184045891.db2.gz DVBOTEVZCNMDMQ-VIFPVBQESA-N 0 0 303.189 2.653 10 0 DFAERN C[C@H](CN1CCOC1=O)NC(=O)c1cccc(Cl)c1Cl ZINC000058194041 184086733 /nfs/dbraw/zinc/08/67/33/184086733.db2.gz STAMOXXVSZMEIZ-MRVPVSSYSA-N 0 0 317.172 2.564 10 0 DFAERN CN(C(=O)c1cc(N)c(F)cc1Br)c1ccccn1 ZINC000061079579 184161169 /nfs/dbraw/zinc/16/11/69/184161169.db2.gz ZFVHFOASXGARFT-UHFFFAOYSA-N 0 0 324.153 2.842 10 0 DFAERN CCCN[C@@](C)(C(=O)OC)c1ccc(F)c(Br)c1 ZINC000061689290 184182818 /nfs/dbraw/zinc/18/28/18/184182818.db2.gz DJOMVHJOYOBTQV-CYBMUJFWSA-N 0 0 318.186 2.976 10 0 DFAERN CC1(C)CCN(S(=O)(=O)c2c(N)cccc2Cl)CC1 ZINC000061819075 184188353 /nfs/dbraw/zinc/18/83/53/184188353.db2.gz UYOGBRIKHCRYIE-UHFFFAOYSA-N 0 0 302.827 2.733 10 0 DFAERN Cc1ccn(CC(=O)c2ccc(Br)cc2)c(=O)c1 ZINC000061909355 184194589 /nfs/dbraw/zinc/19/45/89/184194589.db2.gz WFILSEWMRHIFTB-UHFFFAOYSA-N 0 0 306.159 2.802 10 0 DFAERN CCCNC(=O)c1csc(-c2ccc(N3CCCC3)nc2)n1 ZINC000065165149 184312927 /nfs/dbraw/zinc/31/29/27/184312927.db2.gz JWMQYZYOVSUKDZ-UHFFFAOYSA-N 0 0 316.430 2.945 10 0 DFAERN Cc1ncc2c(=O)n(Cc3ccc(OC(F)(F)F)cc3)ccn12 ZINC000065240057 184317239 /nfs/dbraw/zinc/31/72/39/184317239.db2.gz AQVXDUYTQCOVAA-UHFFFAOYSA-N 0 0 323.274 2.751 10 0 DFAERN Cn1c2ncccc2nc1[C@@H]1CCN(C(=O)c2ccc(F)cc2)C1 ZINC000065284718 184321312 /nfs/dbraw/zinc/32/13/12/184321312.db2.gz YQUCYBJEDKBVDS-CYBMUJFWSA-N 0 0 324.359 2.737 10 0 DFAERN CCCn1cnnc1[C@H]1CCCN(C(=O)c2ccsc2)C1 ZINC000065287973 184322897 /nfs/dbraw/zinc/32/28/97/184322897.db2.gz SVCICBPAHVZGAT-LBPRGKRZSA-N 0 0 304.419 2.769 10 0 DFAERN O=S(=O)(c1ccc(-c2ccc(F)c(O)c2)cc1)N1CCCC1 ZINC000065341246 184325313 /nfs/dbraw/zinc/32/53/13/184325313.db2.gz HDRNIZGUYAEDAA-UHFFFAOYSA-N 0 0 321.373 2.983 10 0 DFAERN O=S(=O)(c1ccc(-c2cccc(O)c2)cc1)N1CCCC1 ZINC000065340186 184325348 /nfs/dbraw/zinc/32/53/48/184325348.db2.gz CLNHOYMOSSVXLD-UHFFFAOYSA-N 0 0 303.383 2.844 10 0 DFAERN Cc1c(-c2n[nH]c(=O)n2[C@@H](C)c2ccc(Cl)cc2)cnn1C ZINC000065371037 184329896 /nfs/dbraw/zinc/32/98/96/184329896.db2.gz XVLIYOSSGUEKMV-VIFPVBQESA-N 0 0 317.780 2.543 10 0 DFAERN c1cnc2c(c1)cccc2-n1nc(C2CC2)nc1[C@H]1COCCO1 ZINC000065461629 184348788 /nfs/dbraw/zinc/34/87/88/184348788.db2.gz PEWMKEGIFLHVNO-OAHLLOKOSA-N 0 0 322.368 2.781 10 0 DFAERN OCCN1c2ccccc2NC[C@@H]1c1cc2ccccc2nn1 ZINC000616583669 399487177 /nfs/dbraw/zinc/48/71/77/399487177.db2.gz ALBWXPDWRZPAEE-GOSISDBHSA-N 0 0 306.369 2.595 10 0 DFAERN NC(=O)N1CCc2ccccc2[C@@H]1c1ccc2nnccc2c1 ZINC000616585447 399487279 /nfs/dbraw/zinc/48/72/79/399487279.db2.gz PWPGZCDGXHMHQH-KRWDZBQOSA-N 0 0 304.353 2.656 10 0 DFAERN OCCN1c2ccccc2NC[C@H]1c1ccc2ccnnc2c1 ZINC000616585787 399487325 /nfs/dbraw/zinc/48/73/25/399487325.db2.gz UOJRLSLPMUTYNM-SFHVURJKSA-N 0 0 306.369 2.595 10 0 DFAERN Nc1ccccc1[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000616610989 399489653 /nfs/dbraw/zinc/48/96/53/399489653.db2.gz PIMRPAPESYLZIO-AWEZNQCLSA-N 0 0 316.426 2.837 10 0 DFAERN CO[C@@H]1CCc2ccccc2N1S(=O)(=O)c1ccccc1 ZINC000616594429 399487678 /nfs/dbraw/zinc/48/76/78/399487678.db2.gz HLWINUYNBSMAKC-MRXNPFEDSA-N 0 0 303.383 2.801 10 0 DFAERN CC(C)(C)OC(=O)N1c2ccccc2CC[C@@H]1S(C)(=O)=O ZINC000616593311 399487930 /nfs/dbraw/zinc/48/79/30/399487930.db2.gz CAZHYWBVDFZFOZ-ZDUSSCGKSA-N 0 0 311.403 2.745 10 0 DFAERN CCOC(=O)N1CCCOC[C@H]1c1ccccc1NC(C)=O ZINC000616597066 399487958 /nfs/dbraw/zinc/48/79/58/399487958.db2.gz MFMRSWKGTGOBTI-HNNXBMFYSA-N 0 0 306.362 2.565 10 0 DFAERN CS(=O)(=O)N1CCCC[C@H](c2cccc3ccncc32)C1 ZINC000616601719 399488314 /nfs/dbraw/zinc/48/83/14/399488314.db2.gz JTMFPIQTQBGYQT-AWEZNQCLSA-N 0 0 304.415 2.764 10 0 DFAERN CC(C)(C)OC(=O)N1CCN[C@H](c2cccc3nnccc32)C1 ZINC000616601752 399488319 /nfs/dbraw/zinc/48/83/19/399488319.db2.gz ISVPQEGNCOXNKO-HNNXBMFYSA-N 0 0 314.389 2.511 10 0 DFAERN CS(=O)(=O)N1CCCC[C@H](c2ccc3cccnc3c2)C1 ZINC000616601491 399488392 /nfs/dbraw/zinc/48/83/92/399488392.db2.gz HWIUTCOIPUJAMT-HNNXBMFYSA-N 0 0 304.415 2.764 10 0 DFAERN CC(=O)Nc1ccccc1[C@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000616601695 399488453 /nfs/dbraw/zinc/48/84/53/399488453.db2.gz FQWSXVPFCMKTJW-OAHLLOKOSA-N 0 0 320.389 2.953 10 0 DFAERN CC(C)(C)OC(=O)N1CCOC[C@H]1c1cccc2nnccc21 ZINC000616601963 399488707 /nfs/dbraw/zinc/48/87/07/399488707.db2.gz QXUMALSUODHXIK-HNNXBMFYSA-N 0 0 315.373 2.938 10 0 DFAERN CC(=O)Nc1ccccc1[C@H]1COCCN1C(=O)OC(C)(C)C ZINC000616602885 399488714 /nfs/dbraw/zinc/48/87/14/399488714.db2.gz WCCDOFNVAOBIBH-OAHLLOKOSA-N 0 0 320.389 2.953 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCCC[C@@H]1c1cncnc1 ZINC000616605415 399489061 /nfs/dbraw/zinc/48/90/61/399489061.db2.gz KQCCNCLEPQSXKQ-OAHLLOKOSA-N 0 0 320.437 2.918 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H]1S(=O)(=O)c1ccccc1 ZINC000616608150 399489264 /nfs/dbraw/zinc/48/92/64/399489264.db2.gz YFXHSGGKAJHHCH-ZDUSSCGKSA-N 0 0 311.403 2.817 10 0 DFAERN CC(C)(C)OC(=O)Nc1ccccc1[C@H]1CCN(C(N)=O)C1 ZINC000616611934 399489268 /nfs/dbraw/zinc/48/92/68/399489268.db2.gz XLCHFTWMOCNVGA-NSHDSACASA-N 0 0 305.378 2.902 10 0 DFAERN CN(C(=O)OC(C)(C)C)c1ccccc1[C@@H]1CCN(C(N)=O)C1 ZINC000616625983 399491646 /nfs/dbraw/zinc/49/16/46/399491646.db2.gz NSWDDGWKTUHAFP-GFCCVEGCSA-N 0 0 319.405 2.926 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CCCC[C@H]1c1ccncn1 ZINC000616615882 399489975 /nfs/dbraw/zinc/48/99/75/399489975.db2.gz DKLUNPSQPIDWDY-AWEZNQCLSA-N 0 0 306.410 2.528 10 0 DFAERN CS(=O)(=O)N1CCCCC[C@H]1c1cccc2ccnnc21 ZINC000616623865 399490772 /nfs/dbraw/zinc/49/07/72/399490772.db2.gz NDJYIESTLUOAPA-AWEZNQCLSA-N 0 0 305.403 2.507 10 0 DFAERN O=S(=O)(c1ccccc1)N1CCCCC[C@@H]1c1cncnc1 ZINC000616624825 399490917 /nfs/dbraw/zinc/49/09/17/399490917.db2.gz KBEKTRRMXZNBHE-MRXNPFEDSA-N 0 0 317.414 2.783 10 0 DFAERN COC(=O)N1CCCCC[C@H]1CCNC(=O)OC(C)(C)C ZINC000616624215 399491062 /nfs/dbraw/zinc/49/10/62/399491062.db2.gz ZBWSMNMITWITAK-LBPRGKRZSA-N 0 0 300.399 2.912 10 0 DFAERN CC(=O)N1CCN[C@H](c2cccc(NC(=O)OC(C)(C)C)c2)C1 ZINC000616634922 399492372 /nfs/dbraw/zinc/49/23/72/399492372.db2.gz DIKGOQWVHPGBRF-HNNXBMFYSA-N 0 0 319.405 2.526 10 0 DFAERN CCOC(=O)N1CCOCC[C@H]1c1cnnc2ccccc21 ZINC000616656913 399494979 /nfs/dbraw/zinc/49/49/79/399494979.db2.gz JTYAMMBNZFGSPP-HNNXBMFYSA-N 0 0 301.346 2.550 10 0 DFAERN CCOC(=O)N1CCOC[C@@H](c2cc3ccccc3cn2)C1 ZINC000616661198 399495700 /nfs/dbraw/zinc/49/57/00/399495700.db2.gz LLFMBYAUZSSSRB-HNNXBMFYSA-N 0 0 300.358 2.807 10 0 DFAERN CCOC(=O)N1CCO[C@@H](c2cccc(NC(C)=O)c2)CC1 ZINC000616666296 399496227 /nfs/dbraw/zinc/49/62/27/399496227.db2.gz NAQHSGCEWYSBOL-OAHLLOKOSA-N 0 0 306.362 2.565 10 0 DFAERN NS(=O)(=O)N1C[C@H](c2ccccc2Cl)Cc2ccccc21 ZINC000616667660 399496360 /nfs/dbraw/zinc/49/63/60/399496360.db2.gz BMYONTJDTPZDSM-GFCCVEGCSA-N 0 0 322.817 2.690 10 0 DFAERN COc1ccccc1[C@@H]1Cc2ccccc2N(S(C)(=O)=O)C1 ZINC000616673478 399496862 /nfs/dbraw/zinc/49/68/62/399496862.db2.gz NUWROBCVFFBNHZ-CQSZACIVSA-N 0 0 317.410 2.801 10 0 DFAERN NC(=O)N1C[C@H](c2cccc3nnccc32)Cc2ccccc21 ZINC000616674678 399497044 /nfs/dbraw/zinc/49/70/44/399497044.db2.gz WYKLLSCNKOUPFA-CYBMUJFWSA-N 0 0 304.353 2.855 10 0 DFAERN CC(C)(C)OC(=O)NC[C@@H]1CCN(C(N)=O)c2ccccc21 ZINC000616673730 399497061 /nfs/dbraw/zinc/49/70/61/399497061.db2.gz DCJSCBBHZIALRF-NSHDSACASA-N 0 0 305.378 2.584 10 0 DFAERN NC(=O)N1CCc2ccccc2[C@H]1c1ccc2ccnnc2c1 ZINC000616678946 399497480 /nfs/dbraw/zinc/49/74/80/399497480.db2.gz AHDKREVJVPKAHH-QGZVFWFLSA-N 0 0 304.353 2.656 10 0 DFAERN COc1ccccc1[C@@H]1CCN(S(C)(=O)=O)c2ccccc21 ZINC000616675281 399497561 /nfs/dbraw/zinc/49/75/61/399497561.db2.gz AZELCULBWQRWQR-CYBMUJFWSA-N 0 0 317.410 2.997 10 0 DFAERN CC(C)(C)OC(=O)NCCN1CC[C@@H](CCO)c2ccccc21 ZINC000616676045 399497698 /nfs/dbraw/zinc/49/76/98/399497698.db2.gz WCQHWIMRILWSGF-AWEZNQCLSA-N 0 0 320.433 2.887 10 0 DFAERN CS(=O)(=O)N1CC[C@@H](c2cccc(N)c2)c2ccccc21 ZINC000616677196 399497770 /nfs/dbraw/zinc/49/77/70/399497770.db2.gz WFHAWMVEUNXDFP-AWEZNQCLSA-N 0 0 302.399 2.570 10 0 DFAERN NC(=O)N1CCc2ccccc2[C@H]1c1cccc2nnccc21 ZINC000616680698 399498101 /nfs/dbraw/zinc/49/81/01/399498101.db2.gz OLSWWAINCOXORN-KRWDZBQOSA-N 0 0 304.353 2.656 10 0 DFAERN COC(=O)N1c2ccccc2NC[C@@H]1CNC(=O)OC(C)(C)C ZINC000616683562 399498163 /nfs/dbraw/zinc/49/81/63/399498163.db2.gz HSALAYZIUVLEHW-LLVKDONJSA-N 0 0 321.377 2.578 10 0 DFAERN NC(=O)N1c2ccccc2NC[C@@H]1c1cc2ccccc2nn1 ZINC000616682037 399498278 /nfs/dbraw/zinc/49/82/78/399498278.db2.gz CTAWUERMDVTEJZ-MRXNPFEDSA-N 0 0 305.341 2.682 10 0 DFAERN CC(=O)Nc1ccccc1[C@@H]1CN(CCO)c2ccccc2N1 ZINC000616681859 399498341 /nfs/dbraw/zinc/49/83/41/399498341.db2.gz YBTHIIWMFILLNY-KRWDZBQOSA-N 0 0 311.385 2.611 10 0 DFAERN CC(=O)N1CCO[C@@H](c2ccc(NC(=O)OC(C)(C)C)cc2)C1 ZINC000616645700 399494505 /nfs/dbraw/zinc/49/45/05/399494505.db2.gz GJRLTHQLCZOVJQ-OAHLLOKOSA-N 0 0 320.389 2.953 10 0 DFAERN CCOC(=O)N1CCCOC[C@H]1c1ccc2ccnnc2c1 ZINC000616650019 399494525 /nfs/dbraw/zinc/49/45/25/399494525.db2.gz VFTOMJHGAVZODJ-HNNXBMFYSA-N 0 0 301.346 2.550 10 0 DFAERN CCOC(=O)c1ccc([C@H]2CN(C(=O)OCC)CCCO2)cc1 ZINC000616653025 399494837 /nfs/dbraw/zinc/49/48/37/399494837.db2.gz SERBVPUEAVGCGY-OAHLLOKOSA-N 0 0 321.373 2.783 10 0 DFAERN COC(=O)N1c2ccccc2NC[C@H]1c1cccc(C(N)=O)c1 ZINC000616686756 399498976 /nfs/dbraw/zinc/49/89/76/399498976.db2.gz RSOZPRGXNDFIIT-HNNXBMFYSA-N 0 0 311.341 2.525 10 0 DFAERN COc1ccccc1[C@H]1Cc2ccccc2N(S(C)(=O)=O)C1 ZINC000616690371 399499392 /nfs/dbraw/zinc/49/93/92/399499392.db2.gz NUWROBCVFFBNHZ-AWEZNQCLSA-N 0 0 317.410 2.801 10 0 DFAERN CNc1cccc([C@H]2CN(S(C)(=O)=O)c3ccccc3N2)c1 ZINC000616690104 399499438 /nfs/dbraw/zinc/49/94/38/399499438.db2.gz AKAYQSWYTBNLID-OAHLLOKOSA-N 0 0 317.414 2.661 10 0 DFAERN CO[C@H]1c2ccccc2CCN1CCNC(=O)OC(C)(C)C ZINC000616691029 399499466 /nfs/dbraw/zinc/49/94/66/399499466.db2.gz BWBNOWDOAGZOMG-HNNXBMFYSA-N 0 0 306.406 2.714 10 0 DFAERN CS(=O)(=O)N1C[C@H](c2ccccc2F)Nc2ccccc21 ZINC000616690150 399499610 /nfs/dbraw/zinc/49/96/10/399499610.db2.gz CLBPLZDWXAGMJA-CQSZACIVSA-N 0 0 306.362 2.759 10 0 DFAERN CSc1cncc(N2CCC(c3noc(C4CC4)n3)CC2)n1 ZINC000329986884 533063621 /nfs/dbraw/zinc/06/36/21/533063621.db2.gz SGRJLXXSQTUQFE-UHFFFAOYSA-N 0 0 317.418 2.843 10 0 DFAERN O=C([O-])c1cccc(C[NH2+]C[C@@H]2COC3(CCCCCC3)O2)c1 ZINC000263416175 304260395 /nfs/dbraw/zinc/26/03/95/304260395.db2.gz NGFLANUNVUYQNS-MRXNPFEDSA-N 0 0 319.401 2.940 10 0 DFAERN CCC(CC)C[N@@H+]1C[C@@H]2OCCN(Cc3csc(C)n3)[C@H]2C1 ZINC000503720899 257208401 /nfs/dbraw/zinc/20/84/01/257208401.db2.gz XIIVJTYPFKQWQH-IRXDYDNUSA-N 0 0 323.506 2.773 10 0 DFAERN CC/C=C(/F)C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1 ZINC000521396281 257240318 /nfs/dbraw/zinc/24/03/18/257240318.db2.gz HNBDDODPTOUOCB-WUXMJOGZSA-N 0 0 300.374 2.766 10 0 DFAERN CCNC(=O)C1CCN(c2nc(C)c3cc(C)ccc3n2)CC1 ZINC000012196790 134503719 /nfs/dbraw/zinc/50/37/19/134503719.db2.gz PAFXICMNTSDBJG-UHFFFAOYSA-N 0 0 312.417 2.599 10 0 DFAERN Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(F)c1)CCS2 ZINC000038051306 134705124 /nfs/dbraw/zinc/70/51/24/134705124.db2.gz YTPUDEJSOAGJRE-UHFFFAOYSA-N 0 0 324.402 2.709 10 0 DFAERN COC(=O)C(C)(C)C(=O)Nc1cc(Br)ccc1F ZINC000258802431 542951585 /nfs/dbraw/zinc/95/15/85/542951585.db2.gz ABLBDOIMYAQYLO-UHFFFAOYSA-N 0 0 318.142 2.726 10 0 DFAERN CC[C@](C)(NC(=O)C[C@H](C)N1CCCCC1=O)c1nccs1 ZINC000189085219 145808500 /nfs/dbraw/zinc/80/85/00/145808500.db2.gz TZSPTZIRACSLOF-LRDDRELGSA-N 0 0 323.462 2.676 10 0 DFAERN C[C@@H]1Cc2ccccc2N1C(=O)CN1CCCc2c(N)cccc21 ZINC000261825626 146284445 /nfs/dbraw/zinc/28/44/45/146284445.db2.gz HPDOQJOLSINJOZ-CQSZACIVSA-N 0 0 321.424 2.999 10 0 DFAERN Nc1cccc2c1CCCN2CC(=O)NC1CCCCCC1 ZINC000261853275 146288608 /nfs/dbraw/zinc/28/86/08/146288608.db2.gz DVCLSKRDLYUEHL-UHFFFAOYSA-N 0 0 301.434 2.860 10 0 DFAERN C[C@@H](C(=O)NCc1ccccc1)N1CCCc2c(N)cccc21 ZINC000261867908 146291691 /nfs/dbraw/zinc/29/16/91/146291691.db2.gz OERNQKMOXKWDRT-AWEZNQCLSA-N 0 0 309.413 2.726 10 0 DFAERN Cc1ccc(S(=O)(=O)N2CCCc3cc(O)ccc32)cc1 ZINC000049912353 292174996 /nfs/dbraw/zinc/17/49/96/292174996.db2.gz GJHWGJISKCSQSS-UHFFFAOYSA-N 0 0 303.383 2.842 10 0 DFAERN COc1ccc(C(=O)N2CCCc3c(N)cccc32)cc1OC ZINC000237428800 286275827 /nfs/dbraw/zinc/27/58/27/286275827.db2.gz FYNFIUUUURARIB-UHFFFAOYSA-N 0 0 312.369 2.879 10 0 DFAERN CC(C)n1c([C@H]2COCCO2)nnc1N1CC[C@@H](C)C[C@H](C)C1 ZINC000428197845 296684192 /nfs/dbraw/zinc/68/41/92/296684192.db2.gz NUOFDYDIEHOGEN-QLFBSQMISA-N 0 0 322.453 2.819 10 0 DFAERN CC(C)n1c([C@H]2COCCO2)nnc1N1CC[C@@H](C)C[C@@H](C)C1 ZINC000428197846 296684230 /nfs/dbraw/zinc/68/42/30/296684230.db2.gz NUOFDYDIEHOGEN-RBSFLKMASA-N 0 0 322.453 2.819 10 0 DFAERN CC[C@@H]1C[C@@H](CN2CCOC[C@H]2c2c(C)n[nH]c2C)CCO1 ZINC000329339930 287282635 /nfs/dbraw/zinc/28/26/35/287282635.db2.gz NZEXOUITUHZLRV-XHSDSOJGSA-N 0 0 307.438 2.605 10 0 DFAERN C[C@H](c1ccon1)N(C)Cc1nc2ccccc2c(N(C)C)n1 ZINC000299763414 229410296 /nfs/dbraw/zinc/41/02/96/229410296.db2.gz VKFVSZZMSVIXLB-GFCCVEGCSA-N 0 0 311.389 2.877 10 0 DFAERN Cc1ccc(NC(=O)Nc2nnc3ccccn32)cc1Cl ZINC000065314546 425902746 /nfs/dbraw/zinc/90/27/46/425902746.db2.gz DYNGZFPFDLYXBZ-UHFFFAOYSA-N 0 0 301.737 3.335 10 0 DFAERN O=C1C[C@H](c2c[nH]c3ccccc32)C(=O)N1c1cccc(O)c1 ZINC000002133622 425591591 /nfs/dbraw/zinc/59/15/91/425591591.db2.gz UNHOQZGSHWXILJ-CQSZACIVSA-N 0 0 306.321 2.921 10 0 DFAERN CC(=O)NCCNc1nc(-c2ccccc2)nc2ccccc21 ZINC000008986448 425678554 /nfs/dbraw/zinc/67/85/54/425678554.db2.gz GNDLNIWLZNGQFJ-UHFFFAOYSA-N 0 0 306.369 2.845 10 0 DFAERN COc1cc2c(NCc3ccco3)ncnc2c(OC)c1OC ZINC000012360757 425723245 /nfs/dbraw/zinc/72/32/45/425723245.db2.gz SWIVDSRJUIBWKT-UHFFFAOYSA-N 0 0 315.329 2.861 10 0 DFAERN Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NS(C)(=O)=O ZINC000014222629 425768586 /nfs/dbraw/zinc/76/85/86/425768586.db2.gz IIHDTECXTCAABC-UHFFFAOYSA-N 0 0 313.810 2.573 10 0 DFAERN COC(=O)CCCCCCC[C@H](O)[C@@H](O)CCCCCCO ZINC000014810853 425774920 /nfs/dbraw/zinc/77/49/20/425774920.db2.gz RPJKCXYNOLKCID-HOTGVXAUSA-N 0 0 318.454 2.555 10 0 DFAERN C[C@@H](NC(=O)CNC(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000015340018 425781958 /nfs/dbraw/zinc/78/19/58/425781958.db2.gz WTNCLLOKHJGKJW-GFCCVEGCSA-N 0 0 316.788 2.947 10 0 DFAERN O=C([O-])[C@H]1Cc2ccc(F)cc2C[N@@H+]1Cc1ccc(F)cc1 ZINC000016082856 425783984 /nfs/dbraw/zinc/78/39/84/425783984.db2.gz LAEWPTVKQNNONI-MRXNPFEDSA-N 0 0 303.308 2.976 10 0 DFAERN C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CCCC[C@@]43CO)[C@@H]1CCC2=O ZINC000013470379 425755694 /nfs/dbraw/zinc/75/56/94/425755694.db2.gz FITTWLFIFVRTBR-ZEHJPDPISA-N 0 0 304.430 2.852 10 0 DFAERN COc1cc(C=O)c(I)cc1OC(C)C ZINC000044601809 425857142 /nfs/dbraw/zinc/85/71/42/425857142.db2.gz MPAWNDGKKIOFQD-UHFFFAOYSA-N 0 0 320.126 2.900 10 0 DFAERN CCOC(=O)c1ccnc(Br)c1Br ZINC000047202756 425868513 /nfs/dbraw/zinc/86/85/13/425868513.db2.gz SPWYIZDKLNDKIJ-UHFFFAOYSA-N 0 0 308.957 2.783 10 0 DFAERN CC(C)n1nccc1C(=O)NC1CCC2(CCOCC2)CC1 ZINC000330077497 268352836 /nfs/dbraw/zinc/35/28/36/268352836.db2.gz NAOMUIPHBXRNHB-UHFFFAOYSA-N 0 0 305.422 2.933 10 0 DFAERN O=C(Nc1cccc2c1CCO2)N1CCC[C@H](n2cccn2)C1 ZINC000333076793 268372946 /nfs/dbraw/zinc/37/29/46/268372946.db2.gz WDZOJIYDRHHRSZ-ZDUSSCGKSA-N 0 0 312.373 2.687 10 0 DFAERN C[C@@H]1CC[C@H](NC(=O)NCCc2nn(C)c3ccccc23)C1 ZINC000333208801 268382791 /nfs/dbraw/zinc/38/27/91/268382791.db2.gz BDGGASOHSIYKNN-OLZOCXBDSA-N 0 0 300.406 2.604 10 0 DFAERN CC(C)n1c(CC2CCCC2)nnc1N1CCn2ccnc2C1 ZINC000333210232 268382892 /nfs/dbraw/zinc/38/28/92/268382892.db2.gz JUSLYUQSYGCGFP-UHFFFAOYSA-N 0 0 314.437 2.808 10 0 DFAERN CO[C@]1(C)CCCN(c2nnc([C@@H]3CCCO3)n2C(C)C)C1 ZINC000333252133 268386292 /nfs/dbraw/zinc/38/62/92/268386292.db2.gz SDAWDSXFQWTMGH-XJKSGUPXSA-N 0 0 308.426 2.716 10 0 DFAERN O=C(c1nc(C2CC2)n2ccccc12)N1CCCc2n[nH]cc21 ZINC000333268276 268387607 /nfs/dbraw/zinc/38/76/07/268387607.db2.gz HEQZZLGTHACYMU-UHFFFAOYSA-N 0 0 307.357 2.528 10 0 DFAERN CC(C)n1c([C@@H]2CCCCO2)nnc1N1CCOCC2(CC2)C1 ZINC000333282536 268388829 /nfs/dbraw/zinc/38/88/29/268388829.db2.gz YDCPBSNHSYBOJK-AWEZNQCLSA-N 0 0 320.437 2.717 10 0 DFAERN Cc1nc(C(C)C)oc1Cn1c(=O)sc2ccccc2c1=O ZINC000333323993 268391992 /nfs/dbraw/zinc/39/19/92/268391992.db2.gz XLNSAHJIBBZBJJ-UHFFFAOYSA-N 0 0 316.382 2.891 10 0 DFAERN CC(C)[C@@H]1N(C(=O)N[C@@H]2CCO[C@@H](C3CC3)C2)C[C@@]12CCCO2 ZINC000333650474 268409538 /nfs/dbraw/zinc/40/95/38/268409538.db2.gz URAUMOFIEFFQEH-CBZIJGRNSA-N 0 0 322.449 2.543 10 0 DFAERN COC(=O)c1nn2ccc(-c3ccccc3)cc2c1C(=O)OC ZINC000165458208 426123117 /nfs/dbraw/zinc/12/31/17/426123117.db2.gz FESMQNIZOUYGTE-UHFFFAOYSA-N 0 0 310.309 2.575 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(CCOc2ncccn2)CC1 ZINC000095083762 426362872 /nfs/dbraw/zinc/36/28/72/426362872.db2.gz SAAYFXGFLLIKLI-UHFFFAOYSA-N 0 0 307.394 2.893 10 0 DFAERN Cc1ccc(N(C)CC2CCN(C(=O)OC(C)(C)C)CC2)nn1 ZINC000095075529 426363179 /nfs/dbraw/zinc/36/31/79/426363179.db2.gz NSGBTZZADLZCKO-UHFFFAOYSA-N 0 0 320.437 2.868 10 0 DFAERN CC(C)(C)OC(=O)N1CCC([S@@](=O)c2ccccn2)CC1 ZINC000095083649 426363809 /nfs/dbraw/zinc/36/38/09/426363809.db2.gz YUOUHKRSLJENBO-NRFANRHFSA-N 0 0 310.419 2.589 10 0 DFAERN CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc3cccnc3[nH]2)C1 ZINC000095084552 426364116 /nfs/dbraw/zinc/36/41/16/426364116.db2.gz FXOVLUCNGWDUQN-LLVKDONJSA-N 0 0 317.393 2.769 10 0 DFAERN CC(C)(C)OC(=O)N1CC[C@H](C[S@@](=O)Cc2ccccn2)C1 ZINC000095084415 426364205 /nfs/dbraw/zinc/36/42/05/426364205.db2.gz DIQUBUIJPWEXNY-XMHCIUCPSA-N 0 0 324.446 2.587 10 0 DFAERN CC(C)(C)OC(=O)NC[C@@H]1CCCN1CC(=O)c1cccs1 ZINC000095087706 426364325 /nfs/dbraw/zinc/36/43/25/426364325.db2.gz KAVLMHFYUMSFOU-LBPRGKRZSA-N 0 0 324.446 2.920 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(COc2ncccc2O)CC1 ZINC000095084040 426364840 /nfs/dbraw/zinc/36/48/40/426364840.db2.gz POYVRPDSMNAXRV-UHFFFAOYSA-N 0 0 308.378 2.813 10 0 DFAERN Cc1ccc([S@@](=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1 ZINC000095090106 426365644 /nfs/dbraw/zinc/36/56/44/426365644.db2.gz GRTIHEXKOHWASJ-MCMMXHMISA-N 0 0 324.446 2.897 10 0 DFAERN CCOC(=O)c1cc2cc(OC)cc(OC)c2c(OC(C)=O)c1 ZINC000095937534 426374394 /nfs/dbraw/zinc/37/43/94/426374394.db2.gz PNMHRMNQLAGIPZ-UHFFFAOYSA-N 0 0 318.325 2.959 10 0 DFAERN CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2N)CC1 ZINC000095932518 426374629 /nfs/dbraw/zinc/37/46/29/426374629.db2.gz OARXPHUOXXUZSX-UHFFFAOYSA-N 0 0 319.405 2.854 10 0 DFAERN CCOC(=O)C(O)=C(C)C(=O)c1cccc(C(F)(F)F)c1 ZINC000100026294 426480454 /nfs/dbraw/zinc/48/04/54/426480454.db2.gz PDKNURRLZQPCIO-MRVPVSSYSA-N 0 0 302.248 2.656 10 0 DFAERN CCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(=O)OCC ZINC000196271795 426542733 /nfs/dbraw/zinc/54/27/33/426542733.db2.gz OCPYPVQIODMICO-UHFFFAOYSA-N 0 0 318.291 2.990 10 0 DFAERN CCOP(=O)(CS(=O)(=O)c1ccc(F)cc1)OCC ZINC000196026758 426542974 /nfs/dbraw/zinc/54/29/74/426542974.db2.gz UBQWMBMEKGFKOK-UHFFFAOYSA-N 0 0 310.283 2.823 10 0 DFAERN COc1ccc(NC(=O)c2cc(N)ccc2N(C)C)c(OC)c1 ZINC000226324015 426619639 /nfs/dbraw/zinc/61/96/39/426619639.db2.gz STONANJCQISPOV-UHFFFAOYSA-N 0 0 315.373 2.604 10 0 DFAERN OCc1cc(I)ccc1C(F)(F)F ZINC000238722654 426711805 /nfs/dbraw/zinc/71/18/05/426711805.db2.gz FIBOOUCFALSAIR-UHFFFAOYSA-N 0 0 302.033 2.802 10 0 DFAERN CC(C)[C@@H]1N(C(=O)N[C@@H]2CCO[C@H](C(C)C)C2)C[C@]12CCCO2 ZINC000333578166 271379759 /nfs/dbraw/zinc/37/97/59/271379759.db2.gz JRKWBVXOIPOJHS-MUQADHOPSA-N 0 0 324.465 2.789 10 0 DFAERN COC1CCC(NC(=O)N2C[C@]3(CCCO3)[C@H]2C(C)C)CC1 ZINC000333623045 271381190 /nfs/dbraw/zinc/38/11/90/271381190.db2.gz PWRPGZWLCGDTBH-OCUYMYNFSA-N 0 0 310.438 2.543 10 0 DFAERN CN(C(=O)N[C@@H]1CCO[C@H](c2cccs2)C1)[C@@H]1CCC[C@H]1O ZINC000334077393 271421252 /nfs/dbraw/zinc/42/12/52/271421252.db2.gz KBUGRTNUSFGFTC-SYQHCUMBSA-N 0 0 324.446 2.523 10 0 DFAERN O=C(OCc1ccccc1)[C@@H]1CN(Cc2ccccc2)CCC1=O ZINC000526059838 429697994 /nfs/dbraw/zinc/69/79/94/429697994.db2.gz TYOOHTSSIFJVDT-GOSISDBHSA-N 0 0 323.392 2.821 10 0 DFAERN CCc1nc(C(=O)N2CC3(CCOCC3)c3ccccc32)co1 ZINC000330073840 276684706 /nfs/dbraw/zinc/68/47/06/276684706.db2.gz KRZDSRDFZOPSDF-UHFFFAOYSA-N 0 0 312.369 2.946 10 0 DFAERN CN(C)c1cc(OC2CC2)ccc1I ZINC000095712437 276799578 /nfs/dbraw/zinc/79/95/78/276799578.db2.gz YSLXRKNXYRASPH-UHFFFAOYSA-N 0 0 303.143 2.898 10 0 DFAERN Oc1cc(OC(F)F)cc(I)c1F ZINC000575659095 430088033 /nfs/dbraw/zinc/08/80/33/430088033.db2.gz BFFFOXINJLOZHV-UHFFFAOYSA-N 0 0 304.005 2.737 10 0 DFAERN OCc1cc(OC(F)F)c(F)cc1I ZINC000575659662 430088351 /nfs/dbraw/zinc/08/83/51/430088351.db2.gz IIFKBVWHPMXRGQ-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN Cc1ccc(OC(F)F)c(I)c1CO ZINC000575663557 430088777 /nfs/dbraw/zinc/08/87/77/430088777.db2.gz ANLHMOMYCTVWCO-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN OCc1ccc(OC(F)F)c(F)c1I ZINC000575659282 430088818 /nfs/dbraw/zinc/08/88/18/430088818.db2.gz LCUPSECQJLOXGK-UHFFFAOYSA-N 0 0 318.032 2.524 10 0 DFAERN O=Cc1ccc(F)c(I)c1OC(F)F ZINC000575659327 430089126 /nfs/dbraw/zinc/08/91/26/430089126.db2.gz MSCUSAHRLLQMCF-UHFFFAOYSA-N 0 0 316.016 2.844 10 0 DFAERN Cc1cc(I)cc(OC(F)F)c1CO ZINC000575663697 430089522 /nfs/dbraw/zinc/08/95/22/430089522.db2.gz IPRVBOFDQGSXAY-UHFFFAOYSA-N 0 0 314.069 2.693 10 0 DFAERN COc1cc(I)cc(C(F)F)c1O ZINC000575669557 430091729 /nfs/dbraw/zinc/09/17/29/430091729.db2.gz CBIALNMMTFKIHJ-UHFFFAOYSA-N 0 0 300.042 2.943 10 0 DFAERN NS(=O)(=O)c1cc(C(F)F)c(Cl)cc1Br ZINC000575675832 430091898 /nfs/dbraw/zinc/09/18/98/430091898.db2.gz JSSOMHGVEKAVHY-UHFFFAOYSA-N 0 0 320.542 2.688 10 0 DFAERN COc1cc(O)cc(I)c1C(F)F ZINC000575670210 430091976 /nfs/dbraw/zinc/09/19/76/430091976.db2.gz XJRYFZZJWFHHTD-UHFFFAOYSA-N 0 0 300.042 2.943 10 0 DFAERN NS(=O)(=O)c1c(Br)ccc(Cl)c1C(F)F ZINC000575678149 430091986 /nfs/dbraw/zinc/09/19/86/430091986.db2.gz ZZAUFALMQSQEJL-UHFFFAOYSA-N 0 0 320.542 2.688 10 0 DFAERN NC(=O)c1cc(F)c(OC(F)(F)F)c(Br)c1 ZINC000575689505 430092527 /nfs/dbraw/zinc/09/25/27/430092527.db2.gz PIQNRMLIPHXQHD-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN NC(=O)c1c(F)c(Br)ccc1OC(F)(F)F ZINC000575689555 430093235 /nfs/dbraw/zinc/09/32/35/430093235.db2.gz RUGAMRXKTWCAKA-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN NC(=O)c1c(F)ccc(OC(F)(F)F)c1Br ZINC000575689450 430093311 /nfs/dbraw/zinc/09/33/11/430093311.db2.gz LJYVXEKPDXXKEY-UHFFFAOYSA-N 0 0 302.021 2.586 10 0 DFAERN CCOC(=O)c1cc(OC(F)F)cc(Br)c1O ZINC000575699978 430093868 /nfs/dbraw/zinc/09/38/68/430093868.db2.gz MTDAKIPNLIQWCS-UHFFFAOYSA-N 0 0 311.078 2.933 10 0 DFAERN CCOC(=O)Cc1cc(OCC)cc(O)c1Br ZINC000575698933 430093929 /nfs/dbraw/zinc/09/39/29/430093929.db2.gz DXNIWWHWKGOIII-UHFFFAOYSA-N 0 0 303.152 2.659 10 0 DFAERN CCOc1cc(I)cc(CO)c1CC ZINC000575696834 430094286 /nfs/dbraw/zinc/09/42/86/430094286.db2.gz PQXQPHFVJBXKMH-UHFFFAOYSA-N 0 0 306.143 2.745 10 0 DFAERN CCOc1cc(CO)c(CC)cc1I ZINC000575697383 430094368 /nfs/dbraw/zinc/09/43/68/430094368.db2.gz WLELXNVLCATCPD-UHFFFAOYSA-N 0 0 306.143 2.745 10 0 DFAERN CCOC(=O)Cc1cc(Br)cc(OCC)c1O ZINC000575699162 430094508 /nfs/dbraw/zinc/09/45/08/430094508.db2.gz HPTWMTKHQDPNAH-UHFFFAOYSA-N 0 0 303.152 2.659 10 0 DFAERN CCOC(=O)Cc1cc(OCC)cc(Br)c1O ZINC000575700759 430095254 /nfs/dbraw/zinc/09/52/54/430095254.db2.gz UXLDSOGMRFLTHB-UHFFFAOYSA-N 0 0 303.152 2.659 10 0 DFAERN COC(=O)c1c(Br)cc(OC)cc1OC(F)F ZINC000575710483 430095323 /nfs/dbraw/zinc/09/53/23/430095323.db2.gz HLSIBQABYGZIQW-UHFFFAOYSA-N 0 0 311.078 2.846 10 0 DFAERN CCc1ccc(I)c(C(N)=O)c1SC ZINC000575705978 430095406 /nfs/dbraw/zinc/09/54/06/430095406.db2.gz MZXCNWIICHTKBA-UHFFFAOYSA-N 0 0 321.183 2.674 10 0 DFAERN CCOC(=O)c1cc(OC)cc(C)c1I ZINC000575704772 430095443 /nfs/dbraw/zinc/09/54/43/430095443.db2.gz BNBCWAYMDMIHPC-UHFFFAOYSA-N 0 0 320.126 2.785 10 0 DFAERN COC(=O)c1cc(Br)cc(OC(F)F)c1OC ZINC000575711524 430095939 /nfs/dbraw/zinc/09/59/39/430095939.db2.gz UTKXGZIFJCEQLZ-UHFFFAOYSA-N 0 0 311.078 2.846 10 0 DFAERN COC(=O)Cc1c(Br)ccc(C(F)(F)F)c1O ZINC000575711929 430096894 /nfs/dbraw/zinc/09/68/94/430096894.db2.gz 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Cc1cnc(CCNC(=O)COc2ccc(F)cc2)n1C(C)C ZINC000575317705 430078708 /nfs/dbraw/zinc/07/87/08/430078708.db2.gz XMPMILVJDLKISR-UHFFFAOYSA-N 0 0 319.380 2.649 10 0 DFAERN COC(=O)CCC(=O)c1c(F)cc(Br)cc1F ZINC000575362295 430079031 /nfs/dbraw/zinc/07/90/31/430079031.db2.gz FANKLDROWLDEAV-UHFFFAOYSA-N 0 0 307.090 2.863 10 0 DFAERN CCOC(=O)c1ccnc(Br)c1OC(F)(F)F ZINC000575373727 430079494 /nfs/dbraw/zinc/07/94/94/430079494.db2.gz NSHNUTLGPITLFU-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN CCOC(=O)c1cc(OC(F)(F)F)c(Br)cn1 ZINC000575373763 430079637 /nfs/dbraw/zinc/07/96/37/430079637.db2.gz WTDFPSKSACDNAA-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN CCOC(=O)c1cnc(Br)cc1OC(F)(F)F ZINC000575373710 430079908 /nfs/dbraw/zinc/07/99/08/430079908.db2.gz JWEFRYXTONSFQK-UHFFFAOYSA-N 0 0 314.057 2.919 10 0 DFAERN COC(=O)Cc1c(N)ccc(Br)c1C(F)(F)F ZINC000575379947 430080314 /nfs/dbraw/zinc/08/03/14/430080314.db2.gz NHUNOJKXCHXSOP-UHFFFAOYSA-N 0 0 312.085 2.766 10 0 DFAERN OC[C@@H]1Cc2occc2CN1Cc1cc(Br)co1 ZINC000575407898 430083783 /nfs/dbraw/zinc/08/37/83/430083783.db2.gz JTZJHACTETVDIL-NSHDSACASA-N 0 0 312.163 2.554 10 0 DFAERN COC(=O)[C@@H]1C[C@H](C(F)(F)F)CN(C(=O)OC(C)(C)C)C1 ZINC000575441406 430084215 /nfs/dbraw/zinc/08/42/15/430084215.db2.gz NONJHXVASFECAD-BDAKNGLRSA-N 0 0 311.300 2.595 10 0 DFAERN COC(=O)[C@H]1C[C@@H](C(F)(F)F)CN(C(=O)OC(C)(C)C)C1 ZINC000575441408 430084632 /nfs/dbraw/zinc/08/46/32/430084632.db2.gz NONJHXVASFECAD-DTWKUNHWSA-N 0 0 311.300 2.595 10 0 DFAERN Nc1noc(-c2scc(Br)c2Br)n1 ZINC000575594637 430084954 /nfs/dbraw/zinc/08/49/54/430084954.db2.gz KUBNYDUNVLMWRD-UHFFFAOYSA-N 0 0 324.985 2.905 10 0 DFAERN COC(=O)c1c(N)ccc(OC(F)(F)F)c1C(F)(F)F ZINC000575638511 430087390 /nfs/dbraw/zinc/08/73/90/430087390.db2.gz URHGPANLRWRMEA-UHFFFAOYSA-N 0 0 303.158 2.973 10 0 DFAERN CC(C)(C)OC(=O)N1CCC2(CNc3ccc(N)cc32)CC1 ZINC000095831028 277182461 /nfs/dbraw/zinc/18/24/61/277182461.db2.gz HDYJSASLRQOJLV-UHFFFAOYSA-N 0 0 303.406 2.963 10 0 DFAERN COC(=O)c1cc(I)c(C(C)C)cc1N ZINC000021993495 277422826 /nfs/dbraw/zinc/42/28/26/277422826.db2.gz AISFIYCZBJZEGE-UHFFFAOYSA-N 0 0 319.142 2.783 10 0 DFAERN CSc1nccc(I)c1OC1CC1 ZINC000095733697 277536229 /nfs/dbraw/zinc/53/62/29/277536229.db2.gz KWPJGMDKZMLAFN-UHFFFAOYSA-N 0 0 307.156 2.949 10 0 DFAERN C[C@H](C(=O)OC(C)(C)C)n1ccc(Br)cc1=O ZINC000584646026 430477354 /nfs/dbraw/zinc/47/73/54/430477354.db2.gz KTOXWPNIJZRTSA-MRVPVSSYSA-N 0 0 302.168 2.514 10 0 DFAERN Cc1c(NC(=O)c2cnc3c(c2)ncn3C)cnn1C1CCCC1 ZINC000192996782 278606400 /nfs/dbraw/zinc/60/64/00/278606400.db2.gz WQSCUPQQSJUPJD-UHFFFAOYSA-N 0 0 324.388 2.841 10 0 DFAERN Cc1cc(C(=O)N[C@@H]2CC[C@H]3CCC[C@@H]3C2)c2cnn(C)c2n1 ZINC000330110202 280354381 /nfs/dbraw/zinc/35/43/81/280354381.db2.gz QHEDOOHFUVIOKX-MGPQQGTHSA-N 0 0 312.417 2.975 10 0 DFAERN CC[C@H]1c2ccsc2CCN1C(=O)c1cnn2ccncc12 ZINC000188617697 281281348 /nfs/dbraw/zinc/28/13/48/281281348.db2.gz CEHXVVWJRHKVKZ-ZDUSSCGKSA-N 0 0 312.398 2.940 10 0 DFAERN CC[C@H]1C[C@@H](C(=O)N2CCOc3cccc(F)c3C2)CC(=O)N1 ZINC000328661335 288337714 /nfs/dbraw/zinc/33/77/14/288337714.db2.gz AEAIPAXMGQQOMH-NEPJUHHUSA-N 0 0 320.364 2.692 10 0 DFAERN FC(F)(F)c1ccn2c(I)cnc2c1 ZINC000089202106 294689679 /nfs/dbraw/zinc/68/96/79/294689679.db2.gz RPQGPIDKHKYJKV-UHFFFAOYSA-N 0 0 312.032 2.958 10 0 DFAERN Cc1cc(S(=O)(=O)N2CCC[C@H]2c2ncc[nH]2)sc1C ZINC000329522430 301384511 /nfs/dbraw/zinc/38/45/11/301384511.db2.gz PKTISXWVDZCXOI-NSHDSACASA-N 0 0 311.432 2.614 10 0 DFAERN C[C@@H]1C[C@H](C(=O)N[C@H]2CCO[C@H]2c2ccccc2)CCC1=O ZINC000332769157 316271267 /nfs/dbraw/zinc/27/12/67/316271267.db2.gz AQODIJBGCVBVEK-UTXMOHQDSA-N 0 0 301.386 2.638 10 0 DFAERN CC(=O)Oc1cc(C)cc(CS(=O)(=O)c2ccccc2)c1 ZINC000504084347 333309247 /nfs/dbraw/zinc/30/92/47/333309247.db2.gz BDKQKNXJSPBSTF-UHFFFAOYSA-N 0 0 304.367 2.894 10 0 DFAERN O=C1C[C@@H]2CC(=O)NC[C@H]2N1C(c1ccccc1)c1ccccc1 ZINC000584619743 337370846 /nfs/dbraw/zinc/37/08/46/337370846.db2.gz AXTNQKDOGKZYPV-DLBZAZTESA-N 0 0 320.392 2.513 10 0 DFAERN O=C(Cc1cccc2ncnn21)Nc1ccc(C(F)(F)F)cc1 ZINC000584612581 337372433 /nfs/dbraw/zinc/37/24/33/337372433.db2.gz FRLRGJSJRKTIJQ-UHFFFAOYSA-N 0 0 320.274 2.929 10 0 DFAERN COc1cccc2cc(N3CCC4(CC3)OCCO4)ncc21 ZINC000584615487 337372679 /nfs/dbraw/zinc/37/26/79/337372679.db2.gz KCRDOPHGHJJXLU-UHFFFAOYSA-N 0 0 300.358 2.587 10 0 DFAERN CCC[C@@H]1OC(N2CCC3(CC2)OCc2ccccc23)=NC1=O ZINC000584634597 337374603 /nfs/dbraw/zinc/37/46/03/337374603.db2.gz PLGJHBMRRSMHQW-HNNXBMFYSA-N 0 0 314.385 2.589 10 0 DFAERN CO[C@@H]1OC(=O)C(Br)=C1Nc1cccc(Cl)c1 ZINC000584631008 337376900 /nfs/dbraw/zinc/37/69/00/337376900.db2.gz IGRZHNWMQZAFEK-LLVKDONJSA-N 0 0 318.554 2.888 10 0 DFAERN O=C(c1cccnc1)N(Cc1cccnc1)Cc1cccnc1 ZINC000584632242 337377242 /nfs/dbraw/zinc/37/72/42/337377242.db2.gz HHAGMPBYNPAPGK-UHFFFAOYSA-N 0 0 304.353 2.714 10 0 DFAERN COc1ccccc1-c1ccc(C(=O)NCC(C)C)c(=O)[nH]1 ZINC000584633295 337377509 /nfs/dbraw/zinc/37/75/09/337377509.db2.gz ZLJJPDCROWUIQW-UHFFFAOYSA-N 0 0 300.358 2.849 10 0 DFAERN CC(C)N(C(N)=O)c1ccc(I)cc1 ZINC000584660707 337378246 /nfs/dbraw/zinc/37/82/46/337378246.db2.gz GXDMMFHHVMEMAF-UHFFFAOYSA-N 0 0 304.131 2.585 10 0 DFAERN CN1CCc2ccccc2/C(=C/c2ccc3c(c2)OCO3)C1=O ZINC000584661109 337378287 /nfs/dbraw/zinc/37/82/87/337378287.db2.gz MWGAMKQSEDNMTM-YBEGLDIGSA-N 0 0 307.349 2.970 10 0 DFAERN COc1cccc([C@@H](CN2CCC2)NC(=O)OC(C)(C)C)c1 ZINC000584644118 337380285 /nfs/dbraw/zinc/38/02/85/337380285.db2.gz VCXSFKOHEWHRDU-OAHLLOKOSA-N 0 0 306.406 2.967 10 0 DFAERN O=C(NC1CC1)c1nn2cccnc2c1-c1ccc(Cl)cc1 ZINC000584648765 337380429 /nfs/dbraw/zinc/38/04/29/337380429.db2.gz PAHXYVAUMIPEBB-UHFFFAOYSA-N 0 0 312.760 2.942 10 0 DFAERN CCCC[C@@H]1CC[C@@H](C(C(=O)OCC)C(=O)OCC)CC1=O ZINC000584650649 337380754 /nfs/dbraw/zinc/38/07/54/337380754.db2.gz ATAGCNVDORBVBY-CHWSQXEVSA-N 0 0 312.406 2.904 10 0 DFAERN CCOC(=S)SCC(=O)NC(=O)c1ccc(Cl)cc1 ZINC000584651745 337380953 /nfs/dbraw/zinc/38/09/53/337380953.db2.gz VPXRFUSYKLWUQQ-UHFFFAOYSA-N 0 0 317.819 2.651 10 0 DFAERN Cc1noc([C@@H]2CCN(C(=O)[C@H]3C[C@H]3c3ccccc3C)C2)n1 ZINC000329099585 534457225 /nfs/dbraw/zinc/45/72/25/534457225.db2.gz ZDDPHBWUBXHZOQ-KBMXLJTQSA-N 0 0 311.385 2.806 10 0 DFAERN Cc1nnc([C@@H]2CCCCN2C(=O)Cn2ccc3ccccc32)[nH]1 ZINC000328733317 534553338 /nfs/dbraw/zinc/55/33/38/534553338.db2.gz JOFSXYRWBSASJP-INIZCTEOSA-N 0 0 323.400 2.822 10 0 DFAERN CCOC(=O)c1cnc(-c2ccccn2)nc1N1CCCCC1 ZINC000090470876 521567439 /nfs/dbraw/zinc/56/74/39/521567439.db2.gz VPSOYUWQDPAQNS-UHFFFAOYSA-N 0 0 312.373 2.706 10 0 DFAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CCCC[C@@H]1c1ncc[nH]1 ZINC000328666680 534685230 /nfs/dbraw/zinc/68/52/30/534685230.db2.gz KMNBWZUBWDPUPO-QWHCGFSZSA-N 0 0 304.394 2.753 10 0 DFAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CCC[C@]2(CCCOC2)C1 ZINC000328676400 534685071 /nfs/dbraw/zinc/68/50/71/534685071.db2.gz RQVCQCPJVGFJHF-YOEHRIQHSA-N 0 0 308.422 2.695 10 0 DFAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CCOC[C@H]1c1ccccc1 ZINC000328686465 534687502 /nfs/dbraw/zinc/68/75/02/534687502.db2.gz 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/nfs/dbraw/zinc/33/59/98/600335998.db2.gz LIVQRANOZRGFMJ-CQSZACIVSA-N 0 0 314.385 2.684 10 0 DFAERN CC(C)[N@H+](CCC(=O)[O-])CC(=O)Nc1ccc(F)c(Cl)c1 ZINC000037596119 600394497 /nfs/dbraw/zinc/39/44/97/600394497.db2.gz COVBREQJYQONQE-UHFFFAOYSA-N 0 0 316.760 2.603 10 0 DFAERN C/C(=C/C[N@@H+](C)C1CCN(Cc2ccccc2)CC1)C(=O)[O-] ZINC000390784231 601167478 /nfs/dbraw/zinc/16/74/78/601167478.db2.gz VAHAPIFITBBIKA-NVNXTCNLSA-N 0 0 302.418 2.614 10 0 DFAERN C/C(=C\CN1CCC[N@@H+](Cc2ccccc2)C[C@H]1C)C(=O)[O-] ZINC000382574234 601171233 /nfs/dbraw/zinc/17/12/33/601171233.db2.gz AJDBBIWUJCDAFU-HTRKUNOGSA-N 0 0 302.418 2.614 10 0 DFAERN C/C(=C/CN1CC[C@H](C)[N@@H+](Cc2ccccc2)CC1)C(=O)[O-] ZINC000382590177 601178159 /nfs/dbraw/zinc/17/81/59/601178159.db2.gz ZHLBDXCPJTZRQO-YMDFIQGPSA-N 0 0 302.418 2.614 10 0 DFAERN C[NH+](C)[C@H]1CCC[C@H](Nc2nc(Cl)c(C(=O)[O-])s2)C1 ZINC000715512950 601252448 /nfs/dbraw/zinc/25/24/48/601252448.db2.gz QDVMIQPEOSXIOI-YUMQZZPRSA-N 0 0 303.815 2.779 10 0 DFAERN 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