smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)[N-]c2cc(-n3c(C)c(C)c4ccccc43)c(O)cc2C)cc1 ZINC000016807687 525076540 /nfs/dbraw/zinc/07/65/40/525076540.db2.gz OAAFBTRGXMBWAF-UHFFFAOYSA-N -1 3 436.533 5.071 40 10 IKCBHM [O-]c1c(Br)cc(Nc2c3ccccc3nc3ccccc32)cc1Br ZINC000005011894 556028342 /nfs/dbraw/zinc/02/83/42/556028342.db2.gz AWWDWKSZGJPJJM-UHFFFAOYSA-N -1 3 444.126 6.362 40 10 IKCBHM Cc1[n-]n(-c2ccc(Br)c(C)c2)c(=O)c1C=Nc1ccc(Br)cc1 ZINC000408528417 557031405 /nfs/dbraw/zinc/03/14/05/557031405.db2.gz FZJZCFBLWUHXSZ-YBEGLDIGSA-N -1 3 449.146 5.239 40 10 IKCBHM COc1cc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Cl)c1[O-] ZINC000409349911 557130153 /nfs/dbraw/zinc/13/01/53/557130153.db2.gz WODLMVXFIOGZNC-MKMNVTDBSA-N -1 3 446.764 5.767 40 10 IKCBHM CC(=Nc1ccc(Br)cc1)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000103917101 557140737 /nfs/dbraw/zinc/14/07/37/557140737.db2.gz GULPJKVFODPTSN-BOPFTXTBSA-N -1 3 427.327 5.167 40 10 IKCBHM CC(=Nc1ccc(Oc2ccccc2)cc1)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000103917315 557140742 /nfs/dbraw/zinc/14/07/42/557140742.db2.gz VCXKAYIAGWJEBG-KQWNVCNZSA-N -1 3 440.528 6.197 40 10 IKCBHM CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(Oc2ccccc2)cc1 ZINC000112292474 557239326 /nfs/dbraw/zinc/23/93/26/557239326.db2.gz PVXASWAJIPPOPB-XHPQRKPJSA-N -1 3 441.531 6.376 40 10 IKCBHM Cc1cccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(C)c(C)c4)cc3[C@H]3C=CC[C@H]32)c1 ZINC000014479783 557447068 /nfs/dbraw/zinc/44/70/68/557447068.db2.gz OCEHKAHXCNSBAU-CLCZQPDDSA-N -1 3 444.600 6.239 40 10 IKCBHM CCOc1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000014480440 557447079 /nfs/dbraw/zinc/44/70/79/557447079.db2.gz QJOMMBHILLUQBH-PPJWLVRDSA-N -1 3 446.572 5.713 40 10 IKCBHM CCc1ccc(N=C(C)c2c(=O)n(-c3ccc(F)cc3)[n-]c2-c2ccc(OC)cc2)cc1 ZINC000017096491 557476641 /nfs/dbraw/zinc/47/66/41/557476641.db2.gz OOMVJAMGIJZDDR-ULJHMMPZSA-N -1 3 429.495 5.534 40 10 IKCBHM CCCCN(Cc1cc(C)n(-c2ccccc2)c1C)C(=O)c1ccc2[n-]c(Cl)nc2c1 ZINC000225986082 557799342 /nfs/dbraw/zinc/79/93/42/557799342.db2.gz IGKWIEKGVWBNIY-UHFFFAOYSA-N -1 3 434.971 6.066 40 10 IKCBHM O=S(=O)([N-]c1cccc(Cl)c1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2 ZINC000058847350 557811841 /nfs/dbraw/zinc/81/18/41/557811841.db2.gz GJBOBNXMAAYMGZ-YZUZCNPQSA-N -1 3 436.964 5.967 40 10 IKCBHM COc1cccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(C)cc2)N3)c1 ZINC000058848693 557811914 /nfs/dbraw/zinc/81/19/14/557811914.db2.gz XMRKTAGBFHLURM-PPJWLVRDSA-N -1 3 446.572 5.631 40 10 IKCBHM Cc1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccccc4C)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000058845663 557812788 /nfs/dbraw/zinc/81/27/88/557812788.db2.gz CYSJGQWZYSGVQS-VVZHRXSXSA-N -1 3 430.573 5.931 40 10 IKCBHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2cccc(C)c2)N3)cc1 ZINC000058845906 557813094 /nfs/dbraw/zinc/81/30/94/557813094.db2.gz IMCSHUNNPVJYOZ-PPJWLVRDSA-N -1 3 430.573 5.931 40 10 IKCBHM COc1cccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4cccc(C)c4)cc3[C@H]3C=CC[C@H]32)c1 ZINC000058845840 557813107 /nfs/dbraw/zinc/81/31/07/557813107.db2.gz LCTBMBOSNPUQBY-PPJWLVRDSA-N -1 3 446.572 5.631 40 10 IKCBHM CCc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(C)cc1)N2 ZINC000058846052 557813133 /nfs/dbraw/zinc/81/31/33/557813133.db2.gz BYBYTVNQVDAKQP-QHWMMSMNSA-N -1 3 444.600 6.185 40 10 IKCBHM O=C1C(=Cc2c([O-])ccc3ccccc32)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 ZINC000059391349 557822304 /nfs/dbraw/zinc/82/23/04/557822304.db2.gz NBGVXHRIQZCGKR-UHFFFAOYSA-N -1 3 434.451 5.129 40 10 IKCBHM CCCN(CCC)c1ccc([C@H](Nc2ccccn2)c2ccc3cccnc3c2[O-])cc1 ZINC000002742778 568788824 /nfs/dbraw/zinc/78/88/24/568788824.db2.gz XTMOYANYUNRLFM-VWLOTQADSA-N -1 3 426.564 6.163 40 10 IKCBHM CCCN(CCC)c1ccc([C@@H](Nc2ccccn2)c2ccc3cccnc3c2[O-])cc1 ZINC000002742779 568788981 /nfs/dbraw/zinc/78/89/81/568788981.db2.gz XTMOYANYUNRLFM-RUZDIDTESA-N -1 3 426.564 6.163 40 10 IKCBHM COc1cc(/C=C2/C=C(c3ccc(-c4ccccc4)cc3)OC2=O)cc(Br)c1[O-] ZINC000014406361 556415505 /nfs/dbraw/zinc/41/55/05/556415505.db2.gz SCDQZZALPCKFNH-ODLFYWEKSA-N -1 3 449.300 5.812 40 10 IKCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)ccc2OCc2cccc3ccccc32)S1 ZINC000032110012 556530674 /nfs/dbraw/zinc/53/06/74/556530674.db2.gz SKDXCDDFOFEHCL-CIAFOILYSA-N -1 3 436.920 5.179 40 10 IKCBHM COc1ccc(S(=O)(=O)[N-]c2cc(C)c(O)c(-n3c(C)c(C)c4ccccc43)c2)cc1 ZINC000016779662 556641358 /nfs/dbraw/zinc/64/13/58/556641358.db2.gz QZRZFYYXXRJXRG-UHFFFAOYSA-N -1 3 436.533 5.071 40 10 IKCBHM Cc1c(C)n(-c2cc([N-]S(=O)(=O)c3ccc(Cl)cc3)c(C)cc2O)c2ccccc12 ZINC000016779655 556641392 /nfs/dbraw/zinc/64/13/92/556641392.db2.gz WWCDSKSBUBMTAR-UHFFFAOYSA-N -1 3 440.952 5.716 40 10 IKCBHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C\c3cccc4ccccc34)SC2=S)c(Cl)c1 ZINC000409144660 556874112 /nfs/dbraw/zinc/87/41/12/556874112.db2.gz ZDOPPZPYTDJPDR-XDHOZWIPSA-N -1 3 438.961 5.348 40 10 IKCBHM CCOc1cc(/C=C2\SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc(Cl)c1[O-] ZINC000409182062 556989781 /nfs/dbraw/zinc/98/97/81/556989781.db2.gz IFLRWDZQVIKKPA-CHHVJCJISA-N -1 3 444.336 5.643 40 10 IKCBHM COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000409326243 557110938 /nfs/dbraw/zinc/11/09/38/557110938.db2.gz IVOVFMCMMRCKKJ-PDGQHHTCSA-N -1 3 437.854 5.215 40 10 IKCBHM CCOc1cc(/C=C2/SC(=S)N(c3cccc4ccccc43)C2=O)cc(Cl)c1[O-] ZINC000409329303 557111769 /nfs/dbraw/zinc/11/17/69/557111769.db2.gz DJBFOHIEUKYWMF-XDHOZWIPSA-N -1 3 441.961 6.003 40 10 IKCBHM CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(Br)cc1 ZINC000112290186 557238826 /nfs/dbraw/zinc/23/88/26/557238826.db2.gz ASDBESZLGXNJHM-ZHZULCJRSA-N -1 3 428.330 5.347 40 10 IKCBHM CCOc1ccc(N=C(C)c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1 ZINC000103921007 557318892 /nfs/dbraw/zinc/31/88/92/557318892.db2.gz MDSQOTTYIABGAS-QJOMJCCJSA-N -1 3 442.475 5.131 40 10 IKCBHM Cc1cccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(C)cc4C)cc3[C@H]3C=CC[C@H]32)c1 ZINC000014479981 557446993 /nfs/dbraw/zinc/44/69/93/557446993.db2.gz JHILEKOAKBENEZ-QHWMMSMNSA-N -1 3 444.600 6.239 40 10 IKCBHM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2cccc(C)c2)N3)cc1 ZINC000014479764 557447038 /nfs/dbraw/zinc/44/70/38/557447038.db2.gz MHAMSIZJENQIOU-PPJWLVRDSA-N -1 3 446.572 5.631 40 10 IKCBHM Cc1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(C)c(C)c4)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000014458246 557447052 /nfs/dbraw/zinc/44/70/52/557447052.db2.gz VPPNSECNNWXOCK-CLCZQPDDSA-N -1 3 444.600 6.239 40 10 IKCBHM Cc1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4c(C)cccc4C)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000014458518 557447084 /nfs/dbraw/zinc/44/70/84/557447084.db2.gz UKKDATAFPBUNDP-QHWMMSMNSA-N -1 3 444.600 6.239 40 10 IKCBHM COc1ccc(-c2[n-]n(-c3ccc(OC)cc3)c(=O)c2C(C)=Nc2ccc(C)cc2C)cc1 ZINC000019634207 557502462 /nfs/dbraw/zinc/50/24/62/557502462.db2.gz DSJCNLNQARKDCV-PLRJNAJWSA-N -1 3 441.531 5.458 40 10 IKCBHM CCc1ccccc1N=C(C)c1c(=O)n(-c2ccc(OC)cc2)[n-]c1-c1ccc(OC)cc1 ZINC000019634186 557502530 /nfs/dbraw/zinc/50/25/30/557502530.db2.gz SGTKRAVDCHFPNE-BWAHOGKJSA-N -1 3 441.531 5.403 40 10 IKCBHM O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2 ZINC000058847486 557811844 /nfs/dbraw/zinc/81/18/44/557811844.db2.gz JTJJBDNMJNJADI-YZUZCNPQSA-N -1 3 436.964 5.967 40 10 IKCBHM CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2)N3)cc1 ZINC000058848544 557811900 /nfs/dbraw/zinc/81/19/00/557811900.db2.gz NMYYKHKJXOKOLF-PPJWLVRDSA-N -1 3 446.572 5.713 40 10 IKCBHM O=S(=O)([N-]c1ccc(F)cc1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1F)N2 ZINC000058847069 557811905 /nfs/dbraw/zinc/81/19/05/557811905.db2.gz GNVWTCIEQXBUDH-GLDPYIMESA-N -1 3 438.499 5.592 40 10 IKCBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000058850480 557811928 /nfs/dbraw/zinc/81/19/28/557811928.db2.gz WQGIAIBQWXTEQY-UHFFFAOYSA-N -1 3 428.863 5.567 40 10 IKCBHM O=[N+]([O-])c1cccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3[C@H]3C=CC[C@H]32)c1 ZINC000058845627 557812710 /nfs/dbraw/zinc/81/27/10/557812710.db2.gz RKBNRHOYWHWFJE-YZUZCNPQSA-N -1 3 447.516 5.222 40 10 IKCBHM Cc1ccc(C)c([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccccc4C)cc3[C@H]3C=CC[C@H]32)c1 ZINC000058845672 557812749 /nfs/dbraw/zinc/81/27/49/557812749.db2.gz OPQVRUICMNOZRD-XXAUWVGASA-N -1 3 444.600 6.239 40 10 IKCBHM Cc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1F)N2 ZINC000058845676 557812763 /nfs/dbraw/zinc/81/27/63/557812763.db2.gz SQMDKSLSCHAHJX-CEYNDMKZSA-N -1 3 434.536 5.761 40 10 IKCBHM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2F)N3)c1 ZINC000058846312 557813040 /nfs/dbraw/zinc/81/30/40/557813040.db2.gz BROYHSSJCVBRHT-UNVFRBQDSA-N -1 3 448.563 6.070 40 10 IKCBHM Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2cc(C)ccc2C)N3)c1 ZINC000058845797 557813071 /nfs/dbraw/zinc/81/30/71/557813071.db2.gz CNZARGNFCPYYGW-OBTVHEKISA-N -1 3 444.600 6.239 40 10 IKCBHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(F)cc2)N3)cc1 ZINC000058845919 557813120 /nfs/dbraw/zinc/81/31/20/557813120.db2.gz BTOUUKMUZHBBMJ-SGIRGMQISA-N -1 3 434.536 5.761 40 10 IKCBHM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2)N3)c1 ZINC000058846298 557813124 /nfs/dbraw/zinc/81/31/24/557813124.db2.gz ZZJRMILGPRNCLX-VVZHRXSXSA-N -1 3 430.573 5.931 40 10 IKCBHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2F)N3)cc1C ZINC000058846513 557813275 /nfs/dbraw/zinc/81/32/75/557813275.db2.gz LTKZAWYPDWVCRJ-UZINWLIJSA-N -1 3 448.563 6.070 40 10 IKCBHM CCCC1=NN2C(=NC(=O)/C(=C\c3cc(Cc4ccccc4Cl)ccc3[O-])C2=N)S1 ZINC000041083428 519894761 /nfs/dbraw/zinc/89/47/61/519894761.db2.gz TVPJNSNIOVFERS-YXBAXSDQSA-N -1 3 438.940 5.056 40 10 IKCBHM Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2cccc([O-])c2C3=O)cc1 ZINC000003848533 555948653 /nfs/dbraw/zinc/94/86/53/555948653.db2.gz GYOOLBZBEMIASI-UHFFFAOYSA-N -1 3 434.495 6.272 40 10 IKCBHM O=S(=O)([N-]c1ccccc1F)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(F)cc1)N2 ZINC000004172093 555972578 /nfs/dbraw/zinc/97/25/78/555972578.db2.gz HEQWCUKWRYJVJE-XLNZFTOWSA-N -1 3 438.499 5.592 40 10 IKCBHM Cc1c(C)n(-c2cc([N-]S(=O)(=O)c3ccc(F)cc3)c(C)c(C)c2O)c2ccccc12 ZINC000016779646 556641380 /nfs/dbraw/zinc/64/13/80/556641380.db2.gz ZYXAWNIYJZVAAY-UHFFFAOYSA-N -1 3 438.524 5.510 40 10 IKCBHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C\c3ccc(C(C)C)cc3)SC2=S)c(Cl)c1 ZINC000409145117 556874430 /nfs/dbraw/zinc/87/44/30/556874430.db2.gz MQHOMUMQPOKOKM-WOJGMQOQSA-N -1 3 430.982 5.318 40 10 IKCBHM COC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000409022837 556923038 /nfs/dbraw/zinc/92/30/38/556923038.db2.gz GNCQHVUJAIHVRO-UYRXBGFRSA-N -1 3 449.890 5.085 40 10 IKCBHM CC(=C\c1ccccc1)/C=C1/SC(=S)N([N-]C(=O)c2ccc(C)cc2Cl)C1=O ZINC000409160286 556975002 /nfs/dbraw/zinc/97/50/02/556975002.db2.gz FZLLFLXGUXFHTI-OSUGJSQMSA-N -1 3 428.966 5.141 40 10 IKCBHM Cc1[n-]n(-c2ccc(Br)c(C)c2C)c(=O)c1C=Nc1cccc2ccccc21 ZINC000408535476 557032697 /nfs/dbraw/zinc/03/26/97/557032697.db2.gz YLVNSZCEHLFCSZ-UYRXBGFRSA-N -1 3 434.337 5.938 40 10 IKCBHM COc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc(Cl)c1[O-] ZINC000409350478 557078467 /nfs/dbraw/zinc/07/84/67/557078467.db2.gz RPUSWNKCJQSKGR-MKMNVTDBSA-N -1 3 446.764 5.767 40 10 IKCBHM CCOc1cc(/C=C2\SC(=S)N(c3cccc(SC)c3)C2=O)cc(Cl)c1[O-] ZINC000409334140 557113525 /nfs/dbraw/zinc/11/35/25/557113525.db2.gz UKFQUGPZVAJIIT-SXGWCWSVSA-N -1 3 437.995 5.572 40 10 IKCBHM CC(=Nc1ccc(Oc2ccccc2)cc1)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000112290102 557238998 /nfs/dbraw/zinc/23/89/98/557238998.db2.gz YKBOQRLVWNFSGS-KQWNVCNZSA-N -1 3 428.448 5.496 40 10 IKCBHM COc1ccc(-c2[n-]n(-c3ccccc3)c(=O)c2C(C)=Nc2ccc(Cl)cc2C)cc1 ZINC000017097738 557479698 /nfs/dbraw/zinc/47/96/98/557479698.db2.gz ZHFJQYANSOZTCG-QJOMJCCJSA-N -1 3 431.923 5.794 40 10 IKCBHM CCOc1ccc(N=C(C)c2c(=O)n(-c3ccc(OC)cc3)[n-]c2-c2ccccc2)cc1 ZINC000017095419 557486326 /nfs/dbraw/zinc/48/63/26/557486326.db2.gz TXWOKFNLVSYBTP-MOHJPFBDSA-N -1 3 427.504 5.231 40 10 IKCBHM CC(=Nc1cc(C)cc(C)c1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000017102611 557491290 /nfs/dbraw/zinc/49/12/90/557491290.db2.gz HHAKRJCVIREBPL-NKFKGCMQSA-N -1 3 438.556 6.050 40 10 IKCBHM COc1ccc(-c2[n-]n(-c3ccc(F)cc3)c(=O)c2C(C)=Nc2ccc(Cl)cc2C)cc1 ZINC000020289131 557519884 /nfs/dbraw/zinc/51/98/84/557519884.db2.gz CNUGERHFNABWRQ-KQWNVCNZSA-N -1 3 449.913 5.933 40 10 IKCBHM Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])n1-c1ccccc1 ZINC000224621891 557631977 /nfs/dbraw/zinc/63/19/77/557631977.db2.gz YCXMRMOPGVBIKO-BJKOFHAPSA-N -1 3 426.545 5.063 40 10 IKCBHM CCOC(=O)c1ccc(N[C@H](c2ccc(OC)cc2)c2ccc3cccnc3c2[O-])cc1 ZINC000033375261 557807522 /nfs/dbraw/zinc/80/75/22/557807522.db2.gz DHPFVSVTSIBTCB-HSZRJFAPSA-N -1 3 428.488 5.327 40 10 IKCBHM Cc1cccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccccc4C)cc3[C@H]3C=CC[C@H]32)c1 ZINC000058845668 557812725 /nfs/dbraw/zinc/81/27/25/557812725.db2.gz VOVQEWFAIUNURN-VVZHRXSXSA-N -1 3 430.573 5.931 40 10 IKCBHM O=S(=O)([N-]c1ccccc1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc3c(c1)OCO3)N2 ZINC000058845645 557812797 /nfs/dbraw/zinc/81/27/97/557812797.db2.gz ZATUBXFKQDVCEM-WZOHSFFVSA-N -1 3 446.528 5.043 40 10 IKCBHM COc1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccccc4C)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000058845723 557813099 /nfs/dbraw/zinc/81/30/99/557813099.db2.gz SRBBBSZNAKXHPD-VVZHRXSXSA-N -1 3 446.572 5.631 40 10 IKCBHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2 ZINC000058846415 557813103 /nfs/dbraw/zinc/81/31/03/557813103.db2.gz RCANJZZOCJCVFG-VVZHRXSXSA-N -1 3 430.573 5.931 40 10 IKCBHM COc1ccccc1[C@H]1Nc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2[C@H]2C=CC[C@H]21 ZINC000058845837 557813153 /nfs/dbraw/zinc/81/31/53/557813153.db2.gz IYASOBYLWKNRGL-UZINWLIJSA-N -1 3 446.572 5.631 40 10 IKCBHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2)N3)cc1C ZINC000058846509 557813284 /nfs/dbraw/zinc/81/32/84/557813284.db2.gz WUGHBLNTSGXUPF-PPJWLVRDSA-N -1 3 430.573 5.931 40 10 IKCBHM O=S(=O)([N-]c1ccccc1F)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1F)N2 ZINC000058846951 557813288 /nfs/dbraw/zinc/81/32/88/557813288.db2.gz QMRQWCQVVLKWEC-SRGWNRLKSA-N -1 3 438.499 5.592 40 10 IKCBHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2F)N3)c1 ZINC000058846608 557813302 /nfs/dbraw/zinc/81/33/02/557813302.db2.gz QXEZNZYEVMBQSM-UZINWLIJSA-N -1 3 448.563 6.070 40 10 IKCBHM CC(=C\c1ccccc1)/C=C1\SC(=S)N([N-]C(=O)c2ccc(Cl)c(Cl)c2)C1=O ZINC000012112424 519351263 /nfs/dbraw/zinc/35/12/63/519351263.db2.gz ZROUAAAEWVYCIW-YZXVBUGESA-N -1 3 449.384 5.486 40 10 IKCBHM Cc1ccnc([N-]S(=O)(=O)c2ccc(Nc3c4ccccc4nc4ccccc43)cc2)n1 ZINC000005389938 556049546 /nfs/dbraw/zinc/04/95/46/556049546.db2.gz JUTRAKXMMVWOIP-UHFFFAOYSA-N -1 3 441.516 5.031 40 10 IKCBHM O=C1c2cc3c(cc2C(=O)c2c(O)ccc([O-])c21)c(-c1ccccc1)oc3-c1ccccc1 ZINC000005496177 556056713 /nfs/dbraw/zinc/05/67/13/556056713.db2.gz CALRAJROXUTNDS-UHFFFAOYSA-N -1 3 432.431 5.953 40 10 IKCBHM Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc(F)cc2)N3)c1 ZINC000008606729 556191652 /nfs/dbraw/zinc/19/16/52/556191652.db2.gz PFQNHRYYMFBGDS-SLSDLSHTSA-N -1 3 434.536 5.761 40 10 IKCBHM CCOc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc(Br)c1[O-] ZINC000009233767 556262383 /nfs/dbraw/zinc/26/23/83/556262383.db2.gz NNCJAYXNWGCZMG-XNTDXEJSSA-N -1 3 442.400 5.087 40 10 IKCBHM Cc1oc2ccc([O-])c(CN3C[C@H](C)O[C@@H](C)C3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000017418552 556677193 /nfs/dbraw/zinc/67/71/93/556677193.db2.gz INPGQTSUSFGREI-KBPBESRZSA-N -1 3 442.943 5.270 40 10 IKCBHM CCCCC(=O)N[C@H](c1ccc(Cl)cc1Cl)c1cc(Cl)c2cccnc2c1[O-] ZINC000006077831 556828468 /nfs/dbraw/zinc/82/84/68/556828468.db2.gz QDMAYSQAOKKLKK-LJQANCHMSA-N -1 3 437.754 6.296 40 10 IKCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2c(OCc3cccc(Cl)c3)ccc3ccccc32)S1 ZINC000409025296 556925849 /nfs/dbraw/zinc/92/58/49/556925849.db2.gz PJDVEEVGTWESJO-MTJSOVHGSA-N -1 3 436.920 5.179 40 10 IKCBHM CCOC(=O)c1ccc(N[C@H](c2cccc([N+](=O)[O-])c2)c2ccc3cccnc3c2[O-])cc1 ZINC000409336838 557072826 /nfs/dbraw/zinc/07/28/26/557072826.db2.gz WKLNWGQFOOBPFM-JOCHJYFZSA-N -1 3 443.459 5.227 40 10 IKCBHM CCOC(=O)c1ccc(N[C@@H](c2cccc([N+](=O)[O-])c2)c2ccc3cccnc3c2[O-])cc1 ZINC000409336842 557114676 /nfs/dbraw/zinc/11/46/76/557114676.db2.gz WKLNWGQFOOBPFM-QFIPXVFZSA-N -1 3 443.459 5.227 40 10 IKCBHM COc1cc(/C=C2/SC(=S)N(c3cccc4ccccc43)C2=O)cc(Cl)c1[O-] ZINC000409338099 557115370 /nfs/dbraw/zinc/11/53/70/557115370.db2.gz DARRRDBLUSTJLO-WOJGMQOQSA-N -1 3 427.934 5.613 40 10 IKCBHM CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(Br)cc1 ZINC000112291584 557238963 /nfs/dbraw/zinc/23/89/63/557238963.db2.gz YETWIHABCWPYJI-UYRXBGFRSA-N -1 3 443.301 5.246 40 10 IKCBHM CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc(Br)ccc1[O-] ZINC000100925441 557278849 /nfs/dbraw/zinc/27/88/49/557278849.db2.gz MRKGAEHVCRQUOV-NTUHNPAUSA-N -1 3 426.097 5.268 40 10 IKCBHM Cc1cccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4c(C)cccc4C)cc3[C@H]3C=CC[C@H]32)c1 ZINC000014480089 557447026 /nfs/dbraw/zinc/44/70/26/557447026.db2.gz FPTFRVLQUFJMEQ-QHWMMSMNSA-N -1 3 444.600 6.239 40 10 IKCBHM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2)N3)cc1 ZINC000016217168 557471204 /nfs/dbraw/zinc/47/12/04/557471204.db2.gz ODRSFGKEBWMYOS-SGIRGMQISA-N -1 3 432.545 5.323 40 10 IKCBHM CC(=Nc1ccc(C)cc1C)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000017094840 557485261 /nfs/dbraw/zinc/48/52/61/557485261.db2.gz GFADMLGLFPHMOC-NKFKGCMQSA-N -1 3 426.476 5.349 40 10 IKCBHM CC(=Nc1cc(C)cc(C)c1)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000017094843 557485274 /nfs/dbraw/zinc/48/52/74/557485274.db2.gz CQWRZXFHQQZKQZ-NKFKGCMQSA-N -1 3 426.476 5.349 40 10 IKCBHM CCc1ccc(N=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2-c2ccccc2)cc1 ZINC000017102619 557491245 /nfs/dbraw/zinc/49/12/45/557491245.db2.gz LXLCNTDKJCPMBH-QJOMJCCJSA-N -1 3 438.556 5.996 40 10 IKCBHM Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])c(C)n1-c1ccccc1 ZINC000224600931 557629640 /nfs/dbraw/zinc/62/96/40/557629640.db2.gz HFQWUCWEHRNJRY-JWQCQUIFSA-N -1 3 440.572 5.372 40 10 IKCBHM Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])c(C)n1-c1ccccc1 ZINC000224600968 557629713 /nfs/dbraw/zinc/62/97/13/557629713.db2.gz HFQWUCWEHRNJRY-RPBOFIJWSA-N -1 3 440.572 5.372 40 10 IKCBHM COc1cccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2)N3)c1 ZINC000058848688 557811824 /nfs/dbraw/zinc/81/18/24/557811824.db2.gz YKCCKAPVPQWAKC-SGIRGMQISA-N -1 3 432.545 5.323 40 10 IKCBHM COc1ccccc1[C@H]1Nc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2[C@H]2C=CC[C@H]21 ZINC000058845715 557812806 /nfs/dbraw/zinc/81/28/06/557812806.db2.gz SDRXZBGYKQOXKC-UNVFRBQDSA-N -1 3 446.572 5.631 40 10 IKCBHM CCc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc(C)c1)N2 ZINC000058846056 557813084 /nfs/dbraw/zinc/81/30/84/557813084.db2.gz IFHRIQATNSVLSQ-QHWMMSMNSA-N -1 3 444.600 6.185 40 10 IKCBHM CCc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1F)N2 ZINC000058846064 557813157 /nfs/dbraw/zinc/81/31/57/557813157.db2.gz FFAATWJFKVJXKQ-UNVFRBQDSA-N -1 3 448.563 6.015 40 10 IKCBHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(F)cc2)N3)c1 ZINC000058846610 557813294 /nfs/dbraw/zinc/81/32/94/557813294.db2.gz JWYCCYDVQODQNK-PPJWLVRDSA-N -1 3 448.563 6.070 40 10 IKCBHM O=S(=O)([N-]c1ccccc1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2 ZINC000059961088 557828173 /nfs/dbraw/zinc/82/81/73/557828173.db2.gz BPXCYBXBCWIVKM-YZUZCNPQSA-N -1 3 436.964 5.967 40 10 IKCBHM COc1cc([O-])c(CN2C[C@]3(C)C[C@H]2CC(C)(C)C3)c2oc(-c3ccccc3)cc(=O)c12 ZINC000036552033 569117682 /nfs/dbraw/zinc/11/76/82/569117682.db2.gz KBQVRFHSKXFXPL-DNOBIOAJSA-N -1 3 433.548 5.575 40 10 IKCBHM [O-]c1ccc2ccccc2c1C[N@H+](Cc1ccccc1)Cc1cc(Cl)cc(Cl)c1[O-] ZINC000001681102 555709278 /nfs/dbraw/zinc/70/92/78/555709278.db2.gz DAEYISIKMSQAON-UHFFFAOYSA-N -1 3 438.354 6.760 40 10 IKCBHM [O-]c1ccc2ccccc2c1C[N@@H+](Cc1ccccc1)Cc1cc(Cl)cc(Cl)c1[O-] ZINC000001681102 555709279 /nfs/dbraw/zinc/70/92/79/555709279.db2.gz DAEYISIKMSQAON-UHFFFAOYSA-N -1 3 438.354 6.760 40 10 IKCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc32)S1 ZINC000409024978 556725856 /nfs/dbraw/zinc/72/58/56/556725856.db2.gz OOXLMGUMNFRCMN-MTJSOVHGSA-N -1 3 436.920 5.179 40 10 IKCBHM CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000408790400 556856203 /nfs/dbraw/zinc/85/62/03/556856203.db2.gz PQCXGOAFQTXVFJ-STZFKDTASA-N -1 3 433.891 5.466 40 10 IKCBHM COc1cc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(Cl)c1[O-] ZINC000409349519 557077505 /nfs/dbraw/zinc/07/75/05/557077505.db2.gz QPFHNTVFVVNSMK-VGOFMYFVSA-N -1 3 445.871 5.479 40 10 IKCBHM COc1ccc(N=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2-c2ccccc2)cc1 ZINC000103921274 557141022 /nfs/dbraw/zinc/14/10/22/557141022.db2.gz XWEYHQGRYTWJAP-JWGURIENSA-N -1 3 440.528 5.442 40 10 IKCBHM CCOc1ccc(N=C(C)c2c(=O)n(-c3ccccc3)[n-]c2-c2ccc(OC)cc2)cc1 ZINC000112289921 557238594 /nfs/dbraw/zinc/23/85/94/557238594.db2.gz LKYAKLQLKPADRW-MOHJPFBDSA-N -1 3 427.504 5.231 40 10 IKCBHM Cc1cccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4cc(C)cc(C)c4)cc3[C@H]3C=CC[C@H]32)c1 ZINC000014479985 557446964 /nfs/dbraw/zinc/44/69/64/557446964.db2.gz XBQNKQIEIQCBNQ-CLCZQPDDSA-N -1 3 444.600 6.239 40 10 IKCBHM CCc1ccc(N=C(C)c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1 ZINC000017094841 557485268 /nfs/dbraw/zinc/48/52/68/557485268.db2.gz LNNYSVKRNKXNLM-QJOMJCCJSA-N -1 3 426.476 5.294 40 10 IKCBHM CC(=Nc1ccc(C)cc1C)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000017102615 557491280 /nfs/dbraw/zinc/49/12/80/557491280.db2.gz PGQNOBYLIYNMSI-NKFKGCMQSA-N -1 3 438.556 6.050 40 10 IKCBHM CCc1ccc(N=C(C)c2c(=O)n(-c3ccc(OC)cc3)[n-]c2-c2ccc(OC)cc2)cc1 ZINC000019634202 557502547 /nfs/dbraw/zinc/50/25/47/557502547.db2.gz GWUPZHJAPHVYDK-BWAHOGKJSA-N -1 3 441.531 5.403 40 10 IKCBHM Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])c(C)n1-c1ccccc1 ZINC000224601015 557629719 /nfs/dbraw/zinc/62/97/19/557629719.db2.gz HFQWUCWEHRNJRY-LOSJGSFVSA-N -1 3 440.572 5.372 40 10 IKCBHM Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])n1-c1ccccc1 ZINC000224621846 557632037 /nfs/dbraw/zinc/63/20/37/557632037.db2.gz YCXMRMOPGVBIKO-RPWUZVMVSA-N -1 3 426.545 5.063 40 10 IKCBHM Cc1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(F)cc4)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000058847054 557811818 /nfs/dbraw/zinc/81/18/18/557811818.db2.gz YGIUJMFUNUNPDP-SGIRGMQISA-N -1 3 434.536 5.761 40 10 IKCBHM COc1cccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccccc4C)cc3[C@H]3C=CC[C@H]32)c1 ZINC000058845719 557812811 /nfs/dbraw/zinc/81/28/11/557812811.db2.gz OLRIQIUFEBAKHK-VVZHRXSXSA-N -1 3 446.572 5.631 40 10 IKCBHM CCc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(F)cc1)N2 ZINC000058846067 557813046 /nfs/dbraw/zinc/81/30/46/557813046.db2.gz ZNFGXMMHVVYZRK-VVZHRXSXSA-N -1 3 448.563 6.015 40 10 IKCBHM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(F)cc2)N3)c1 ZINC000058846321 557813141 /nfs/dbraw/zinc/81/31/41/557813141.db2.gz FCSBBECEXJDAME-VVZHRXSXSA-N -1 3 448.563 6.070 40 10 IKCBHM COc1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(C)cc4)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000058845973 557813145 /nfs/dbraw/zinc/81/31/45/557813145.db2.gz JGZHKNBWDPVSTH-PPJWLVRDSA-N -1 3 446.572 5.631 40 10 IKCBHM Cc1ccc(C)c([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccccc4F)cc3[C@H]3C=CC[C@H]32)c1 ZINC000058846947 557813336 /nfs/dbraw/zinc/81/33/36/557813336.db2.gz FDUIUSAHULUCAN-UNVFRBQDSA-N -1 3 448.563 6.070 40 10 IKCBHM Cc1ccc(C)c([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3[C@H]3C=CC[C@H]32)c1 ZINC000059961071 557828182 /nfs/dbraw/zinc/82/81/82/557828182.db2.gz AJTFUVHJUPYBJN-VRUMLPLGSA-N -1 3 430.573 5.931 40 10 IKCBHM COc1cc([O-])c(CN2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c2oc(-c3ccccc3)cc(=O)c12 ZINC000011865267 569303105 /nfs/dbraw/zinc/30/31/05/569303105.db2.gz KBQVRFHSKXFXPL-MYUZEXMDSA-N -1 3 433.548 5.575 40 10 IKCBHM COc1ccccc1C(=O)[N-]N1C(=O)S/C(=C\c2c(Cl)cccc2Cl)C1=S ZINC000008765875 556212387 /nfs/dbraw/zinc/21/23/87/556212387.db2.gz YKVDYCDRALBEIV-DHDCSXOGSA-N -1 3 439.345 5.184 40 10 IKCBHM Cc1c(C)n(-c2cc([N-]S(=O)(=O)c3ccc(Cl)cc3)ccc2O)c2ccccc12 ZINC000016779676 556641282 /nfs/dbraw/zinc/64/12/82/556641282.db2.gz XJSXRJVNVRFZPI-UHFFFAOYSA-N -1 3 426.925 5.407 40 10 IKCBHM Cc1c(C)n(-c2cc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc(C)c2O)c2ccccc12 ZINC000016779664 556641370 /nfs/dbraw/zinc/64/13/70/556641370.db2.gz SHGRTKLYBFBVQC-UHFFFAOYSA-N -1 3 440.952 5.716 40 10 IKCBHM Cc1oc2ccc([O-])c(CN3C[C@@H](C)O[C@@H](C)C3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000017418548 556677171 /nfs/dbraw/zinc/67/71/71/556677171.db2.gz INPGQTSUSFGREI-OKILXGFUSA-N -1 3 442.943 5.270 40 10 IKCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3cccc4ccccc43)c(Cl)c2)S1 ZINC000409025547 556726479 /nfs/dbraw/zinc/72/64/79/556726479.db2.gz XBMVMLKBINQVCJ-MTJSOVHGSA-N -1 3 436.920 5.179 40 10 IKCBHM CCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000408891723 556881301 /nfs/dbraw/zinc/88/13/01/556881301.db2.gz CCQPRVMSQDQUJQ-KQWNVCNZSA-N -1 3 443.499 5.211 40 10 IKCBHM CCOC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000409002446 556914810 /nfs/dbraw/zinc/91/48/10/556914810.db2.gz UVDMZWKYAKAJIP-HAHDFKILSA-N -1 3 427.500 5.430 40 10 IKCBHM Cc1[n-]n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)c1C=Nc1cccc(Cl)c1 ZINC000408532758 557031677 /nfs/dbraw/zinc/03/16/77/557031677.db2.gz QXYLXYMVCUXUCZ-XYGWBWBKSA-N -1 3 445.994 6.526 40 10 IKCBHM Cc1[n-]n(-c2ccc(Br)c(C)c2C)c(=O)c1C=Nc1ccc(C)c(Cl)c1 ZINC000408532607 557031700 /nfs/dbraw/zinc/03/17/00/557031700.db2.gz QMGPOTBELFPIFV-YBEGLDIGSA-N -1 3 432.749 5.746 40 10 IKCBHM Cc1[n-]n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)c1C=Nc1ccc(F)cc1 ZINC000408536762 557033096 /nfs/dbraw/zinc/03/30/96/557033096.db2.gz XXCILWXTPDPSOS-XYGWBWBKSA-N -1 3 429.539 6.012 40 10 IKCBHM Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(F)cc2)N3)c1 ZINC000008674143 557170408 /nfs/dbraw/zinc/17/04/08/557170408.db2.gz PFQNHRYYMFBGDS-SGIRGMQISA-N -1 3 434.536 5.761 40 10 IKCBHM Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2F)N3)c1 ZINC000009805178 557192742 /nfs/dbraw/zinc/19/27/42/557192742.db2.gz FLILAMIIHKBRPE-DFIYOIEZSA-N -1 3 434.536 5.761 40 10 IKCBHM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(Oc2ccccc2)cc1 ZINC000112289177 557238561 /nfs/dbraw/zinc/23/85/61/557238561.db2.gz WJZWWRNPGQQEMC-BWAHOGKJSA-N -1 3 429.495 6.507 40 10 IKCBHM CC(=Nc1ccc(Oc2ccccc2)cc1)c1c(-c2ccccc2)[n-]n(-c2ccccc2)c1=O ZINC000112296353 557239598 /nfs/dbraw/zinc/23/95/98/557239598.db2.gz NYICKCAPXGHTQT-MEFGMAGPSA-N -1 3 445.522 6.616 40 10 IKCBHM CCOc1ccc(N=C(C)c2c(=O)n(-c3ccc(F)cc3)[n-]c2-c2ccc(OC)cc2)cc1 ZINC000112296401 557239715 /nfs/dbraw/zinc/23/97/15/557239715.db2.gz UGTCVXMMGNGDMB-ULJHMMPZSA-N -1 3 445.494 5.370 40 10 IKCBHM O=C1c2cc(Cl)c(Cl)cc2C(=O)c2c(O)c3cc(Cl)c(Cl)cc3c([O-])c21 ZINC000013304527 557308829 /nfs/dbraw/zinc/30/88/29/557308829.db2.gz PBKNTNXGMOCTKW-UHFFFAOYSA-N -1 3 428.054 5.640 40 10 IKCBHM COc1ccccc1[C@H]1Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[C@H]2C=CC[C@H]21 ZINC000014545892 557446457 /nfs/dbraw/zinc/44/64/57/557446457.db2.gz FEOYXSAQPCDFRE-DFIYOIEZSA-N -1 3 432.545 5.323 40 10 IKCBHM Cc1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4cc(C)cc(C)c4)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000014458422 557446936 /nfs/dbraw/zinc/44/69/36/557446936.db2.gz OBCUTUIABROQMM-CLCZQPDDSA-N -1 3 444.600 6.239 40 10 IKCBHM COc1ccc(-c2[n-]n(-c3ccc(F)cc3)c(=O)c2C(C)=Nc2ccc(C)cc2C)cc1 ZINC000017096489 557476676 /nfs/dbraw/zinc/47/66/76/557476676.db2.gz VTQYXOWAOOVMAW-MOHJPFBDSA-N -1 3 429.495 5.588 40 10 IKCBHM COc1ccc(-n2[n-]c(-c3ccccc3)c(C(C)=Nc3ccc(Cl)cc3C)c2=O)cc1 ZINC000017097739 557479716 /nfs/dbraw/zinc/47/97/16/557479716.db2.gz AJGNXWQBNZFVPH-QJOMJCCJSA-N -1 3 431.923 5.794 40 10 IKCBHM CC(=Nc1ccc(C)c(C)c1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000017102617 557491264 /nfs/dbraw/zinc/49/12/64/557491264.db2.gz XPRMAJBREYWWDU-NKFKGCMQSA-N -1 3 438.556 6.050 40 10 IKCBHM CC(=Nc1ccc(Cl)cc1C)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000019645377 557504858 /nfs/dbraw/zinc/50/48/58/557504858.db2.gz OJLOBCPNPGXHJC-JWGURIENSA-N -1 3 446.894 5.694 40 10 IKCBHM Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])c(C)n1-c1ccccc1 ZINC000224601062 557629685 /nfs/dbraw/zinc/62/96/85/557629685.db2.gz HFQWUCWEHRNJRY-DQEYMECFSA-N -1 3 440.572 5.372 40 10 IKCBHM Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])n1-c1ccccc1 ZINC000224621809 557631995 /nfs/dbraw/zinc/63/19/95/557631995.db2.gz YCXMRMOPGVBIKO-DNQXCXABSA-N -1 3 426.545 5.063 40 10 IKCBHM Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])n1-c1ccccc1 ZINC000224621941 557632011 /nfs/dbraw/zinc/63/20/11/557632011.db2.gz YCXMRMOPGVBIKO-ZEQRLZLVSA-N -1 3 426.545 5.063 40 10 IKCBHM CCOC(=O)c1ccc(N[C@@H](c2ccc(OC)cc2)c2ccc3cccnc3c2[O-])cc1 ZINC000033375260 557807439 /nfs/dbraw/zinc/80/74/39/557807439.db2.gz DHPFVSVTSIBTCB-QHCPKHFHSA-N -1 3 428.488 5.327 40 10 IKCBHM O=S(=O)([N-]c1ccc(F)cc1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(F)cc1)N2 ZINC000058847075 557811854 /nfs/dbraw/zinc/81/18/54/557811854.db2.gz BNAOONVDVXTODX-YZUZCNPQSA-N -1 3 438.499 5.592 40 10 IKCBHM O=[N+]([O-])c1ccccc1[C@H]1Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[C@H]2C=CC[C@H]21 ZINC000058845624 557812816 /nfs/dbraw/zinc/81/28/16/557812816.db2.gz DRJHPQXMCPYWRO-GLDPYIMESA-N -1 3 447.516 5.222 40 10 IKCBHM Cc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(F)cc1)N2 ZINC000058845678 557812843 /nfs/dbraw/zinc/81/28/43/557812843.db2.gz QSMREFDBNRYOGA-BPYKYCOYSA-N -1 3 434.536 5.761 40 10 IKCBHM Cc1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4cccc(C)c4)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000058845787 557813028 /nfs/dbraw/zinc/81/30/28/557813028.db2.gz XRYRTHXOJHSDGG-PPJWLVRDSA-N -1 3 430.573 5.931 40 10 IKCBHM COc1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4cccc(C)c4)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000058845845 557813054 /nfs/dbraw/zinc/81/30/54/557813054.db2.gz GPMBHCNIJZMQDH-PPJWLVRDSA-N -1 3 446.572 5.631 40 10 IKCBHM Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2cccc(C)c2)N3)c1 ZINC000058845793 557813062 /nfs/dbraw/zinc/81/30/62/557813062.db2.gz YGWGMDYAKJOVTM-PPJWLVRDSA-N -1 3 430.573 5.931 40 10 IKCBHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(C)cc2)N3)cc1 ZINC000058845902 557813075 /nfs/dbraw/zinc/81/30/75/557813075.db2.gz DPKOWYYUNDSHKZ-PPJWLVRDSA-N -1 3 430.573 5.931 40 10 IKCBHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(F)cc1)N2 ZINC000058846421 557813128 /nfs/dbraw/zinc/81/31/28/557813128.db2.gz CINIOLGFVPMMFB-VVZHRXSXSA-N -1 3 448.563 6.070 40 10 IKCBHM O=C([N-]N1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S)c1ccccc1Cl ZINC000001298789 568778621 /nfs/dbraw/zinc/77/86/21/568778621.db2.gz ORVNQHJGCPFNJT-ZSOIEALJSA-N -1 3 443.764 5.193 40 10 IKCBHM COc1ccc(N2CCN(c3ccc(OC)cc3)C2c2c([O-])ccc3ccccc32)cc1 ZINC000001717335 555710871 /nfs/dbraw/zinc/71/08/71/555710871.db2.gz AMKRBDFRGPGFSN-UHFFFAOYSA-N -1 3 426.516 5.588 40 10 IKCBHM [O-]c1ccc2ccccc2c1C[N@H+](Cc1cc(Cl)cc(Cl)c1[O-])C1CCCCC1 ZINC000031628986 556524734 /nfs/dbraw/zinc/52/47/34/556524734.db2.gz LJFIQMUDEMGRBP-UHFFFAOYSA-N -1 3 430.375 6.893 40 10 IKCBHM [O-]c1ccc2ccccc2c1C[N@@H+](Cc1cc(Cl)cc(Cl)c1[O-])C1CCCCC1 ZINC000031628986 556524738 /nfs/dbraw/zinc/52/47/38/556524738.db2.gz LJFIQMUDEMGRBP-UHFFFAOYSA-N -1 3 430.375 6.893 40 10 IKCBHM COc1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000013634610 556705457 /nfs/dbraw/zinc/70/54/57/556705457.db2.gz KLLKBTDTOANIRJ-SGIRGMQISA-N -1 3 432.545 5.323 40 10 IKCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc32)S1 ZINC000409024329 556724973 /nfs/dbraw/zinc/72/49/73/556724973.db2.gz JUKDCMIYVLEYRA-MTJSOVHGSA-N -1 3 436.920 5.179 40 10 IKCBHM Cc1[n-]n(-c2ccc(Br)cc2C)c(=O)c1C=Nc1ccc(Cl)c(Cl)c1 ZINC000408534042 557032247 /nfs/dbraw/zinc/03/22/47/557032247.db2.gz UOZOZXXZMPCYLT-ZROIWOOFSA-N -1 3 439.140 5.783 40 10 IKCBHM CCOc1ccc(N2C(=O)/C(=C/c3cc(Cl)c([O-])c(OCC)c3)SC2=S)cc1 ZINC000409328648 557111156 /nfs/dbraw/zinc/11/11/56/557111156.db2.gz ZJONVNRNXDZCGD-BOPFTXTBSA-N -1 3 435.954 5.249 40 10 IKCBHM COc1cccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3[C@H]3C=CC[C@H]32)c1 ZINC000006292425 557150744 /nfs/dbraw/zinc/15/07/44/557150744.db2.gz QUBLTLNFWVSHCQ-SGIRGMQISA-N -1 3 432.545 5.323 40 10 IKCBHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(F)cc2)N3)cc1C ZINC000008674144 557170352 /nfs/dbraw/zinc/17/03/52/557170352.db2.gz SHAOQNRSKRYIJH-PPJWLVRDSA-N -1 3 448.563 6.070 40 10 aggregator IKCBHM COc1ccc(/C=C2\C=C(c3ccc(Cl)cc3)N(c3ccccc3[O-])C2=O)cc1OC ZINC000408762703 557177370 /nfs/dbraw/zinc/17/73/70/557177370.db2.gz FTMRDMFZTFRINL-QGOAFFKASA-N -1 3 433.891 5.534 40 10 IKCBHM CCc1ccccc1N=C(C)c1c(=O)n(-c2ccc(F)cc2)[n-]c1-c1ccc(OC)cc1 ZINC000017096487 557476636 /nfs/dbraw/zinc/47/66/36/557476636.db2.gz RJZRMCMMBJYHNB-ULJHMMPZSA-N -1 3 429.495 5.534 40 10 IKCBHM CC(=Nc1ccc(F)cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000017095841 557486972 /nfs/dbraw/zinc/48/69/72/557486972.db2.gz HCAFYTIRECEUBV-QNGOZBTKSA-N -1 3 428.492 5.572 40 10 IKCBHM CCc1ccccc1N=C(C)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000017102623 557491267 /nfs/dbraw/zinc/49/12/67/557491267.db2.gz IAMZLDQRPKNXTE-QJOMJCCJSA-N -1 3 438.556 5.996 40 10 IKCBHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2cc(C)ccc2C)N3)cc1 ZINC000058845909 557813067 /nfs/dbraw/zinc/81/30/67/557813067.db2.gz PGZBSNRGWDIGHF-OBTVHEKISA-N -1 3 444.600 6.239 40 10 IKCBHM COc1ccccc1[C@H]1Nc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2[C@H]2C=CC[C@H]21 ZINC000058845963 557813079 /nfs/dbraw/zinc/81/30/79/557813079.db2.gz SLNQNTNCWMKHBV-UZINWLIJSA-N -1 3 446.572 5.631 40 10 IKCBHM CCc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2 ZINC000058846049 557813089 /nfs/dbraw/zinc/81/30/89/557813089.db2.gz JMNMXFRQKKZNDL-VVZHRXSXSA-N -1 3 430.573 5.876 40 10 IKCBHM Cc1cccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccccc4F)cc3[C@H]3C=CC[C@H]32)c1 ZINC000058846935 557813312 /nfs/dbraw/zinc/81/33/12/557813312.db2.gz BRZQOULJZLVVDQ-WZOHSFFVSA-N -1 3 434.536 5.761 40 10 IKCBHM O=S(=O)([N-]c1ccccc1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc(Cl)c1)N2 ZINC000059961086 557828146 /nfs/dbraw/zinc/82/81/46/557828146.db2.gz DSKJHKHYNIJGBR-YZUZCNPQSA-N -1 3 436.964 5.967 40 10 IKCBHM Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccccc3[O-])C2=O)cc1 ZINC000008819748 556219585 /nfs/dbraw/zinc/21/95/85/556219585.db2.gz CZWDWCGZSKCVHT-HKWRFOASSA-N -1 3 440.590 5.101 40 10 IKCBHM Cc1c(C)n(-c2cc([N-]S(=O)(=O)c3ccc(C)cc3)c(C)c(C)c2O)c2ccccc12 ZINC000016779651 556641351 /nfs/dbraw/zinc/64/13/51/556641351.db2.gz DMHYMCMOKAIUTM-UHFFFAOYSA-N -1 3 434.561 5.679 40 10 IKCBHM Cc1oc2ccc([O-])c(CN3C[C@@H](C)O[C@H](C)C3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000017418543 556677098 /nfs/dbraw/zinc/67/70/98/556677098.db2.gz INPGQTSUSFGREI-ZIAGYGMSSA-N -1 3 442.943 5.270 40 10 IKCBHM COC(=O)C1=C(C)N(c2ccc(C)c(Cl)c2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000409018129 556721154 /nfs/dbraw/zinc/72/11/54/556721154.db2.gz RUDGNTYPEWAEGI-MOSHPQCFSA-N -1 3 433.891 5.384 40 10 IKCBHM CCCCC(=O)N[C@@H](c1ccc(Cl)cc1Cl)c1cc(Cl)c2cccnc2c1[O-] ZINC000006077830 556828541 /nfs/dbraw/zinc/82/85/41/556828541.db2.gz QDMAYSQAOKKLKK-IBGZPJMESA-N -1 3 437.754 6.296 40 10 IKCBHM COC(=O)C1=C(C)N(c2cccc(SC)c2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000409383003 557091569 /nfs/dbraw/zinc/09/15/69/557091569.db2.gz QJAWSOOWMLWOMU-STZFKDTASA-N -1 3 431.513 5.145 40 10 IKCBHM CCOc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1[O-] ZINC000409337988 557115396 /nfs/dbraw/zinc/11/53/96/557115396.db2.gz AURBHQHBSPFJEK-OVCLIPMQSA-N -1 3 426.346 5.504 40 10 IKCBHM COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(Oc2ccccc2)cc1 ZINC000112292492 557239245 /nfs/dbraw/zinc/23/92/45/557239245.db2.gz MZLPCINLFDWQGF-BWAHOGKJSA-N -1 3 441.487 5.131 40 10 IKCBHM CC(=Nc1ccc(C)c(C)c1)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000017094839 557485247 /nfs/dbraw/zinc/48/52/47/557485247.db2.gz OFASHJKKYXYLJX-NKFKGCMQSA-N -1 3 426.476 5.349 40 10 IKCBHM CCc1ccccc1N=C(C)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000017094845 557485302 /nfs/dbraw/zinc/48/53/02/557485302.db2.gz SNMFZVNASDKPRH-QJOMJCCJSA-N -1 3 426.476 5.294 40 10 IKCBHM Cc1cccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(F)cc4)cc3[C@H]3C=CC[C@H]32)c1 ZINC000058847059 557811909 /nfs/dbraw/zinc/81/19/09/557811909.db2.gz YEKFWRMEPQGERM-SGIRGMQISA-N -1 3 434.536 5.761 40 10 IKCBHM Cc1ccc(C)c([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(F)cc4)cc3[C@H]3C=CC[C@H]32)c1 ZINC000058847063 557811917 /nfs/dbraw/zinc/81/19/17/557811917.db2.gz GNJQXEBYCNOSTG-VRUMLPLGSA-N -1 3 448.563 6.070 40 10 IKCBHM O=[N+]([O-])c1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000058845629 557812840 /nfs/dbraw/zinc/81/28/40/557812840.db2.gz XDSKIVLWMRVAEE-YZUZCNPQSA-N -1 3 447.516 5.222 40 10 IKCBHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2F)N3)cc1 ZINC000058845912 557813112 /nfs/dbraw/zinc/81/31/12/557813112.db2.gz TWSMAEGXKUJERC-DFIYOIEZSA-N -1 3 434.536 5.761 40 10 IKCBHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(F)cc2)N3)c(C)c1 ZINC000058846201 557813116 /nfs/dbraw/zinc/81/31/16/557813116.db2.gz STIPYWGGYMULJO-VVZHRXSXSA-N -1 3 448.563 6.070 40 10 IKCBHM Cc1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4cc(C)ccc4C)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000058846301 557813137 /nfs/dbraw/zinc/81/31/37/557813137.db2.gz CLWHSMPCSFDCEO-QHWMMSMNSA-N -1 3 444.600 6.239 40 10 IKCBHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2)N3)c(C)c1 ZINC000058846196 557813149 /nfs/dbraw/zinc/81/31/49/557813149.db2.gz VOYIXSTYORYNCN-VVZHRXSXSA-N -1 3 430.573 5.931 40 10 IKCBHM COc1cccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(C)cc4)cc3[C@H]3C=CC[C@H]32)c1 ZINC000058845969 557813161 /nfs/dbraw/zinc/81/31/61/557813161.db2.gz KSCGJYRNSOBXCG-PPJWLVRDSA-N -1 3 446.572 5.631 40 10 IKCBHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2)N3)c1 ZINC000058846598 557813256 /nfs/dbraw/zinc/81/32/56/557813256.db2.gz SBQTYZRSXIGPAG-PPJWLVRDSA-N -1 3 430.573 5.931 40 10 IKCBHM CC(C)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2)N3)cc1 ZINC000058846742 557813332 /nfs/dbraw/zinc/81/33/32/557813332.db2.gz ITYKXXNHQKJZSW-CLCZQPDDSA-N -1 3 444.600 6.437 40 10 IKCBHM Cc1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccccc4F)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000058846931 557813343 /nfs/dbraw/zinc/81/33/43/557813343.db2.gz ARLJRRPWWZGGHH-WZOHSFFVSA-N -1 3 434.536 5.761 40 10 IKCBHM COC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000059959268 557827905 /nfs/dbraw/zinc/82/79/05/557827905.db2.gz YYNUMHXMWXGVQI-HAHDFKILSA-N -1 3 427.500 5.546 40 10 IKCBHM O=S(=O)([N-]c1ccccc1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1Cl)N2 ZINC000059961082 557828113 /nfs/dbraw/zinc/82/81/13/557828113.db2.gz RSCSUIANLYOEBB-GLDPYIMESA-N -1 3 436.964 5.967 40 10 IKCBHM CCOc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1[O-] ZINC000211412142 568905684 /nfs/dbraw/zinc/90/56/84/568905684.db2.gz ZHKPYPBRLLJBOJ-OQLLNIDSSA-N -1 3 426.346 5.504 40 10 IKCBHM COC(=O)C1=C(C)N(c2cccc3ccccc32)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000038179898 569260202 /nfs/dbraw/zinc/26/02/02/569260202.db2.gz UMFJFUKJUXWNPK-KQWNVCNZSA-N -1 3 435.479 5.576 40 10 IKCBHM