smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1c(N)cccc1Sc1cc(Cl)cc(Cl)c1 ZINC000000020480 581098541 /nfs/dbraw/zinc/09/85/41/581098541.db2.gz CNNWQVVFZQYAHO-UHFFFAOYSA-N 0 0 295.194 4.598 10 30 CJEERN C=C(C)C(=O)OCc1cc2ccccc2c2ccccc12 ZINC000000047552 169516759 /nfs/dbraw/zinc/51/67/59/169516759.db2.gz SKCCBBCEVTUWBS-UHFFFAOYSA-N 0 0 276.335 4.612 10 30 in-vitro CJEERN Fc1ccc(/C=N\c2ccc(Cl)c(Cl)c2)cc1 ZINC000000061257 526323255 /nfs/dbraw/zinc/32/32/55/526323255.db2.gz SKINGSYJSAIDBA-IUXPMGMMSA-N 0 0 268.118 4.883 10 30 CJEERN Cc1ccc(/N=C/c2ccc(Sc3ccccn3)o2)cc1 ZINC000000206962 567925192 /nfs/dbraw/zinc/92/51/92/567925192.db2.gz UOSMHGOOCLEHEN-XDHOZWIPSA-N 0 0 294.379 4.885 10 30 CJEERN Cc1ccsc1/C=N/c1cccc2ccccc21 ZINC000000271345 169593667 /nfs/dbraw/zinc/59/36/67/169593667.db2.gz SNZBGSREMLDIPE-GZTJUZNOSA-N 0 0 251.354 4.960 10 30 CJEERN Cc1c(Cl)cccc1/N=C/c1c[nH]c2ccccc12 ZINC000000273916 567823524 /nfs/dbraw/zinc/82/35/24/567823524.db2.gz HNAXIKCOMSBCLF-GIJQJNRQSA-N 0 0 268.747 4.880 10 30 CJEERN COc1ccc(/C=N/c2ccc(C)cc2)c2ccccc12 ZINC000000282807 169596429 /nfs/dbraw/zinc/59/64/29/169596429.db2.gz GBNMPLYNABAKKV-DEDYPNTBSA-N 0 0 275.351 4.907 10 30 CJEERN COc1ccc2ccccc2c1/C=N/c1ccc(F)cc1 ZINC000000297110 567824218 /nfs/dbraw/zinc/82/42/18/567824218.db2.gz KLWMCJPNSGMZGP-UDWIEESQSA-N 0 0 279.314 4.738 10 30 CJEERN COc1cccc(/C=N\c2ccc(Cl)c(Cl)c2)c1 ZINC000000524296 169662033 /nfs/dbraw/zinc/66/20/33/169662033.db2.gz LTURRRHRJHSZKM-MFOYZWKCSA-N 0 0 280.154 4.753 10 30 CJEERN COc1cccc(/C=N\c2cc(Cl)cc(Cl)c2)c1 ZINC000000524305 169661924 /nfs/dbraw/zinc/66/19/24/169661924.db2.gz MWFCLBHVMKTTAU-MFOYZWKCSA-N 0 0 280.154 4.753 10 30 CJEERN Cc1ccc(/N=C/c2cccc(Br)c2)cc1 ZINC000000571257 567833668 /nfs/dbraw/zinc/83/36/68/567833668.db2.gz XSFSOGDCYXNGLW-MHWRWJLKSA-N 0 0 274.161 4.508 10 30 CJEERN Clc1ccc(/N=C\c2ccc(Br)cc2)cc1 ZINC000000575367 169671332 /nfs/dbraw/zinc/67/13/32/169671332.db2.gz HYGUYDRZPYYAMJ-SXGWCWSVSA-N 0 0 294.579 4.853 10 30 CJEERN C=CCc1ccc(O)c(-c2ccc(OC)c(CC=C)c2)c1 ZINC000001566147 560125118 /nfs/dbraw/zinc/12/51/18/560125118.db2.gz OQFHJKZVOALSPV-UHFFFAOYSA-N 0 0 280.367 4.525 10 30 biogenic,in-vivo CJEERN CCCCCCCCSC(=O)c1ccccc1 ZINC000002020025 567843899 /nfs/dbraw/zinc/84/38/99/567843899.db2.gz RBWOKKSOBWYZQH-UHFFFAOYSA-N 0 0 250.407 4.921 10 30 in-man CJEERN N#CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000002040983 169771097 /nfs/dbraw/zinc/77/10/97/169771097.db2.gz FOWHYJUXPOOLJN-UHFFFAOYSA-N 0 0 262.139 4.649 10 30 CJEERN C=CCC[C@]1(C)c2ccccc2N(c2ccccc2)C1=O ZINC000002180774 169780128 /nfs/dbraw/zinc/78/01/28/169780128.db2.gz YLBCSZXXLFUQIY-LJQANCHMSA-N 0 0 277.367 4.589 10 30 CJEERN CCCCCCCSCCc1ccc(C)nc1 ZINC000002271961 520065727 /nfs/dbraw/zinc/06/57/27/520065727.db2.gz QBEBJBAAALRMFK-UHFFFAOYSA-N 0 0 251.439 4.636 10 30 CJEERN CCCCCCCC[C@@H](C)C[C@@H](C)C(=O)NCC ZINC000003033012 169850478 /nfs/dbraw/zinc/85/04/78/169850478.db2.gz JQVPIQYJMCCSHY-HUUCEWRRSA-N 0 0 255.446 4.535 10 30 CJEERN CCCCCCCC[C@H](C)C[C@@H](C)C(=O)NCC ZINC000003033014 169850667 /nfs/dbraw/zinc/85/06/67/169850667.db2.gz JQVPIQYJMCCSHY-LSDHHAIUSA-N 0 0 255.446 4.535 10 30 CJEERN CCCCCCCC[C@@H](C)C[C@H](C)C(=O)NCC ZINC000003033016 169850551 /nfs/dbraw/zinc/85/05/51/169850551.db2.gz JQVPIQYJMCCSHY-CABCVRRESA-N 0 0 255.446 4.535 10 30 CJEERN CCCCCCCC[C@H](C)C[C@H](C)C(=O)NCC ZINC000003033017 169850544 /nfs/dbraw/zinc/85/05/44/169850544.db2.gz JQVPIQYJMCCSHY-GJZGRUSLSA-N 0 0 255.446 4.535 10 30 CJEERN Cc1ccccc1/C=C/C(=O)/C=C/c1ccccc1C ZINC000003106482 567851531 /nfs/dbraw/zinc/85/15/31/567851531.db2.gz DAYSFNFIBVUIJN-PHEQNACWSA-N 0 0 262.352 4.599 10 30 CJEERN Cc1ccc(/N=C/c2ccccc2Br)cc1 ZINC000003106549 567851773 /nfs/dbraw/zinc/85/17/73/567851773.db2.gz IUVBNUMDHZBMLR-MHWRWJLKSA-N 0 0 274.161 4.508 10 30 CJEERN Cc1[nH]c2ccccc2c1/C=N/c1ccc(C)cc1C ZINC000003158614 169862403 /nfs/dbraw/zinc/86/24/03/169862403.db2.gz QNGDZBZDLSQCDV-YBFXNURJSA-N 0 0 262.356 4.844 10 30 CJEERN CCCCCCCC(=O)Nc1ccc(Br)cc1 ZINC000003160025 169862905 /nfs/dbraw/zinc/86/29/05/169862905.db2.gz KBXUYPJOGOGXDD-UHFFFAOYSA-N 0 0 298.224 4.748 10 30 CJEERN CCCCCCC/N=C/c1cc(Br)ccc1O ZINC000003162010 519961711 /nfs/dbraw/zinc/96/17/11/519961711.db2.gz SIOREZDHWANQNB-LFIBNONCSA-N 0 0 298.224 4.544 10 30 CJEERN CCCCCCCCOP(=O)(OCC)OCC ZINC000003622058 528132385 /nfs/dbraw/zinc/13/23/85/528132385.db2.gz AHCSHBOAPHEPDO-UHFFFAOYSA-N 0 0 266.318 4.545 10 30 CJEERN C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(CO)[C@H]1CC3 ZINC000004102255 169931938 /nfs/dbraw/zinc/93/19/38/169931938.db2.gz TUJQVRFWMWRMIO-XRNRSJMDSA-N 0 0 288.475 4.948 10 30 biogenic,in-vitro CJEERN CC(N=Nc1nc(-c2ccccc2)cs1)C(C)(C)C ZINC000004616447 169990310 /nfs/dbraw/zinc/99/03/10/169990310.db2.gz GMHFXFYKFCIZTK-GZTJUZNOSA-N 0 0 273.405 4.644 10 30 CJEERN Clc1cccc(/C=N/c2ccccc2Cl)c1 ZINC000004774872 184532107 /nfs/dbraw/zinc/53/21/07/184532107.db2.gz WRYMBXWWWYDMAQ-CXUHLZMHSA-N 0 0 250.128 4.744 10 30 CJEERN O/N=C(/CC12CC3CC(CC(C3)C1)C2)c1cccs1 ZINC000004801732 170019263 /nfs/dbraw/zinc/01/92/63/170019263.db2.gz PAJPRCVRVRQIJW-VKAVYKQESA-N 0 0 275.417 4.533 10 30 CJEERN C=C1C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000004805059 170020031 /nfs/dbraw/zinc/02/00/31/170020031.db2.gz XBIDKWMHMCYHQY-RABCQHRBSA-N 0 0 286.459 4.866 10 30 CJEERN CSc1ccc(C=NNc2ccc(Cl)cc2)cc1 ZINC000004919927 170041258 /nfs/dbraw/zinc/04/12/58/170041258.db2.gz PSADHAKYKZUNCD-MHWRWJLKSA-N 0 0 276.792 4.508 10 30 CJEERN FC(F)(F)c1ccc(C=NNc2ccc(Cl)cc2)cc1 ZINC000004919941 170040960 /nfs/dbraw/zinc/04/09/60/170040960.db2.gz CSAFYOGMZGTHSJ-DJKKODMXSA-N 0 0 298.695 4.805 10 30 CJEERN C=C1C(=Nc2ccc(C)cc2)C=C(C(C)C)C(=O)C1Cl ZINC000004920629 170040971 /nfs/dbraw/zinc/04/09/71/170040971.db2.gz HFOGLNNCSKNXNQ-XDJHFCHBSA-N 0 0 287.790 4.745 10 30 CJEERN Clc1ccc(NN=Cc2cccs2)cc1Cl ZINC000004921008 170041362 /nfs/dbraw/zinc/04/13/62/170041362.db2.gz RWHZOKRDVZWQMX-VGOFMYFVSA-N 0 0 271.172 4.501 10 30 CJEERN CSc1ccc(C=NNc2cccc(Cl)c2)cc1 ZINC000004922640 170041791 /nfs/dbraw/zinc/04/17/91/170041791.db2.gz ZFHMCEREZMCMSD-MHWRWJLKSA-N 0 0 276.792 4.508 10 30 CJEERN Oc1ccc2ccccc2c1C=NNc1cccc(Cl)c1 ZINC000004922671 170041835 /nfs/dbraw/zinc/04/18/35/170041835.db2.gz FUFXVVHRSUIMCL-YBFXNURJSA-N 0 0 296.757 4.645 10 30 CJEERN Cc1[nH]c2ccccc2c1C=NNc1ccc(Cl)cc1 ZINC000004924070 170041782 /nfs/dbraw/zinc/04/17/82/170041782.db2.gz MPZJHHOHSQVTGT-VCHYOVAHSA-N 0 0 283.762 4.576 10 30 CJEERN Cc1[nH]c2ccccc2c1C=NNc1ccc(C)c(Cl)c1 ZINC000004924241 170041541 /nfs/dbraw/zinc/04/15/41/170041541.db2.gz WDCLKZZOHSQPPE-VXLYETTFSA-N 0 0 297.789 4.884 10 30 CJEERN Cc1ccc(NN=Cc2ccc(Cl)c(Cl)c2)cc1 ZINC000004925468 170041454 /nfs/dbraw/zinc/04/14/54/170041454.db2.gz ZEECLQNDTUHAGA-RQZCQDPDSA-N 0 0 279.170 4.748 10 30 CJEERN Cc1ccc(/C=N/N(c2ccccc2)c2ccccc2)o1 ZINC000004925880 170041719 /nfs/dbraw/zinc/04/17/19/170041719.db2.gz AQSSDFDFBZJXNC-XMHGGMMESA-N 0 0 276.339 4.760 10 30 CJEERN Fc1cccc(/C=N/N(c2ccccc2)c2ccccc2)c1 ZINC000004926151 170041525 /nfs/dbraw/zinc/04/15/25/170041525.db2.gz LWHSFUROHGGVPX-RCCKNPSSSA-N 0 0 290.341 4.998 10 30 CJEERN c1ccc(/N=C(/Oc2ccccc2)c2ccccc2)cc1 ZINC000004951395 170044779 /nfs/dbraw/zinc/04/47/79/170044779.db2.gz TYLYJDCHOAMDJM-FMQUCBEESA-N 0 0 273.335 4.844 10 30 CJEERN CC(C)=CCCC(C)C=CN=Nc1ccc([N+](=O)[O-])cc1 ZINC000005020429 170056803 /nfs/dbraw/zinc/05/68/03/170056803.db2.gz QBTJRKUTEZMZHT-DMAJYYCCSA-N 0 0 287.363 4.685 10 30 CJEERN C=C(C(=O)c1ccc(Cl)cc1Cl)c1ccccc1 ZINC000005157369 170071931 /nfs/dbraw/zinc/07/19/31/170071931.db2.gz BKQASPCZOUUIKV-UHFFFAOYSA-N 0 0 277.150 4.890 10 30 CJEERN C=CC[C@]1(O)c2ccccc2Sc2ccc(Cl)cc21 ZINC000005157891 170071593 /nfs/dbraw/zinc/07/15/93/170071593.db2.gz TVKIVQFMOWEWHQ-INIZCTEOSA-N 0 0 288.799 4.617 10 30 CJEERN C=CC[C@@]1(O)c2ccccc2Sc2ccc(Cl)cc21 ZINC000005157902 170071754 /nfs/dbraw/zinc/07/17/54/170071754.db2.gz TVKIVQFMOWEWHQ-MRXNPFEDSA-N 0 0 288.799 4.617 10 30 CJEERN COC(=O)c1ccccc1/N=C/C=C(\C)CCC=C(C)C ZINC000005158514 170072237 /nfs/dbraw/zinc/07/22/37/170072237.db2.gz JWXAUDGXBFALGZ-CAOIWOLBSA-N 0 0 285.387 4.868 10 30 CJEERN O=C(C=CNc1cccc2ccccc21)c1ccccc1 ZINC000005162299 170072546 /nfs/dbraw/zinc/07/25/46/170072546.db2.gz KLLPJVFWDTZLJT-BUHFOSPRSA-N 0 0 273.335 4.648 10 30 CJEERN Cc1ccc(NN=Cc2c(F)cccc2Cl)cc1Cl ZINC000005163471 170072431 /nfs/dbraw/zinc/07/24/31/170072431.db2.gz OAACFZDBDOCJMY-QGMBQPNBSA-N 0 0 297.160 4.887 10 30 CJEERN Cc1c(C)c(C)c(C(=O)/C=C/c2ccncc2)c(C)c1C ZINC000005212010 170076717 /nfs/dbraw/zinc/07/67/17/170076717.db2.gz QPZHCBCJLYPUOO-VOTSOKGWSA-N 0 0 279.383 4.520 10 30 CJEERN CCc1cccc(OC/C=C(\C)CC[C@H]2O[C@@]2(C)CC)c1 ZINC000005217967 170077061 /nfs/dbraw/zinc/07/70/61/170077061.db2.gz XNARTWBRSQHEPT-WIGMZFAJSA-N 0 0 288.431 4.922 10 30 CJEERN CCc1cccc(OC/C=C(\C)CC[C@@H]2O[C@@]2(C)CC)c1 ZINC000005217968 170077034 /nfs/dbraw/zinc/07/70/34/170077034.db2.gz XNARTWBRSQHEPT-PQOYOPPMSA-N 0 0 288.431 4.922 10 30 CJEERN COc1ccc2cc(C(=O)/C=C/c3ccc(C)o3)ccc2c1 ZINC000005218467 170077080 /nfs/dbraw/zinc/07/70/80/170077080.db2.gz GQCKAJCHFXQXBQ-MDZDMXLPSA-N 0 0 292.334 4.646 10 30 CJEERN CC(=O)c1ccc(N=Cc2ccc3ccccc3c2)cc1 ZINC000005229421 170078075 /nfs/dbraw/zinc/07/80/75/170078075.db2.gz CEUDUVXTOSGFDY-DEDYPNTBSA-N 0 0 273.335 4.793 10 30 CJEERN C=C(C)Nc1cccc(NC2CCCCC2)c1N=O ZINC000005260708 170080770 /nfs/dbraw/zinc/08/07/70/170080770.db2.gz LBLBJHQRUBMRTQ-UHFFFAOYSA-N 0 0 259.353 4.775 10 30 CJEERN C=CCn1c2ccccc2n2cc(-c3ccccc3)cc21 ZINC000005283198 170082309 /nfs/dbraw/zinc/08/23/09/170082309.db2.gz HJPAAPBDEDBKRD-UHFFFAOYSA-N 0 0 272.351 4.747 10 30 CJEERN CC(=NNc1ccc2ccccc2c1)c1ccccc1 ZINC000005287770 170083294 /nfs/dbraw/zinc/08/32/94/170083294.db2.gz KHZPBETVSQSFCE-RGEXLXHISA-N 0 0 260.340 4.676 10 30 CJEERN CC(C)c1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1 ZINC000005294919 170083761 /nfs/dbraw/zinc/08/37/61/170083761.db2.gz QAIVSFVQDMYLGB-LFYBBSHMSA-N 0 0 268.331 4.845 10 30 CJEERN CCCCC#C[C@@H](C[C@H](OCC)c1ccccc1)OCC ZINC000005308139 170084899 /nfs/dbraw/zinc/08/48/99/170084899.db2.gz QZNDRLMMDWHQBL-OALUTQOASA-N 0 0 288.431 4.753 10 30 CJEERN CCCCC#C[C@@H](C[C@@H](OCC)c1ccccc1)OCC ZINC000005308142 170084795 /nfs/dbraw/zinc/08/47/95/170084795.db2.gz QZNDRLMMDWHQBL-RBUKOAKNSA-N 0 0 288.431 4.753 10 30 CJEERN CCCCC#C[C@H](C[C@H](OCC)c1ccccc1)OCC ZINC000005308174 170084783 /nfs/dbraw/zinc/08/47/83/170084783.db2.gz QZNDRLMMDWHQBL-MOPGFXCFSA-N 0 0 288.431 4.753 10 30 CJEERN CCCCC#C[C@H](C[C@@H](OCC)c1ccccc1)OCC ZINC000005308175 170084952 /nfs/dbraw/zinc/08/49/52/170084952.db2.gz QZNDRLMMDWHQBL-RTBURBONSA-N 0 0 288.431 4.753 10 30 CJEERN CCc1cc(-c2ccccc2)c(C#N)n1Cc1ccccc1 ZINC000005341458 170087964 /nfs/dbraw/zinc/08/79/64/170087964.db2.gz WAHLYAVIJLVYAM-UHFFFAOYSA-N 0 0 286.378 4.637 10 30 CJEERN Clc1cc(Cl)c(NN=Cc2ccco2)c(Cl)c1 ZINC000005344528 170087927 /nfs/dbraw/zinc/08/79/27/170087927.db2.gz ZHWJPVGKJCCAPW-GIDUJCDVSA-N 0 0 289.549 4.686 10 30 CJEERN COc1cccc(/N=C/c2c(OC)ccc3ccccc32)c1 ZINC000005361551 170089655 /nfs/dbraw/zinc/08/96/55/170089655.db2.gz HWDGJFKZRQTBIE-DEDYPNTBSA-N 0 0 291.350 4.608 10 30 CJEERN COc1cccc(/N=C/c2ccc3ccccc3c2)c1 ZINC000005361560 170089516 /nfs/dbraw/zinc/08/95/16/170089516.db2.gz DHPJHFUYWKRJTD-CPNJWEJPSA-N 0 0 261.324 4.599 10 30 CJEERN CC(=O)O/N=C(\C)C1CCCCCCCCCCC1 ZINC000005370751 170090137 /nfs/dbraw/zinc/09/01/37/170090137.db2.gz SRBKZNKTKRGWLL-SAPNQHFASA-N 0 0 267.413 4.846 10 30 CJEERN CC(C)=CCCC(C)C=CN=Nc1ccccc1[N+](=O)[O-] ZINC000005377773 519402653 /nfs/dbraw/zinc/40/26/53/519402653.db2.gz SCAPQNNKSPUJKS-DMAJYYCCSA-N 0 0 287.363 4.685 10 30 CJEERN Cc1cc(C)c(/C=C/C(=O)c2cccc(C(F)(F)F)c2)[nH]1 ZINC000005378673 170091722 /nfs/dbraw/zinc/09/17/22/170091722.db2.gz YBVQGJHLLPXTSU-VOTSOKGWSA-N 0 0 293.288 4.546 10 30 CJEERN CCCC(=O)c1ccc(/N=C/c2cccc(C)c2)cc1 ZINC000005417426 170096827 /nfs/dbraw/zinc/09/68/27/170096827.db2.gz FRIVJCHLHXUDOT-CPNJWEJPSA-N 0 0 265.356 4.728 10 30 CJEERN CCCCC(N=Nc1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000005417550 170096779 /nfs/dbraw/zinc/09/67/79/170096779.db2.gz VEIKVFOSXIBQAZ-OBGWFSINSA-N 0 0 297.358 4.601 10 30 CJEERN CCCCCCC(=O)/C=C/c1cccc(OCOCC)c1 ZINC000005430559 170098420 /nfs/dbraw/zinc/09/84/20/170098420.db2.gz DEWZWTIIAAZTAH-OUKQBFOZSA-N 0 0 290.403 4.612 10 30 CJEERN C/C(=N\N(c1ccccc1)c1ccccc1)c1ccco1 ZINC000005445733 170099883 /nfs/dbraw/zinc/09/98/83/170099883.db2.gz UVFSEYWZFMXVGD-XDJHFCHBSA-N 0 0 276.339 4.842 10 30 CJEERN CSc1ccc(/C=N/c2sc3c(c2C#N)CCC3)cc1 ZINC000005515323 170106809 /nfs/dbraw/zinc/10/68/09/170106809.db2.gz KVZHWBCFLSYVJN-VCHYOVAHSA-N 0 0 298.436 4.581 10 30 CJEERN Oc1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1 ZINC000005519160 170107531 /nfs/dbraw/zinc/10/75/31/170107531.db2.gz FDOLQVJBJCYEAF-HMMYKYKNSA-N 0 0 288.350 4.564 10 30 CJEERN Oc1ccccc1/C=N/N(c1ccccc1)c1ccccc1 ZINC000005519169 170107792 /nfs/dbraw/zinc/10/77/92/170107792.db2.gz IBFDWELLHPEMJS-HMMYKYKNSA-N 0 0 288.350 4.564 10 30 CJEERN N#Cc1ccc(/C=N/c2ccc(Cl)cc2Cl)cc1 ZINC000005569316 170114694 /nfs/dbraw/zinc/11/46/94/170114694.db2.gz JSWPYFZLQSHDSV-GIJQJNRQSA-N 0 0 275.138 4.616 10 30 CJEERN C=C(c1ccccc1Cl)[C@H](C)Nc1ccccc1 ZINC000005587073 170116800 /nfs/dbraw/zinc/11/68/00/170116800.db2.gz DDUJPAWMFDTIOO-ZDUSSCGKSA-N 0 0 257.764 4.854 10 30 CJEERN C=C(c1ccccc1Cl)[C@@H](C)Nc1ccccc1 ZINC000005587145 170116601 /nfs/dbraw/zinc/11/66/01/170116601.db2.gz DDUJPAWMFDTIOO-CYBMUJFWSA-N 0 0 257.764 4.854 10 30 CJEERN CCC(C)N=Nc1nc(-c2ccc(C)cc2)c(C)s1 ZINC000005614155 170119806 /nfs/dbraw/zinc/11/98/06/170119806.db2.gz GKTSOAHSMAAJHM-BOPFTXTBSA-N 0 0 273.405 4.625 10 30 CJEERN CC(C)(C)c1cc(CCCS)cc(C(C)(C)C)c1O ZINC000005642197 170123699 /nfs/dbraw/zinc/12/36/99/170123699.db2.gz QSHPCPMLQGJEAM-UHFFFAOYSA-N 0 0 280.477 4.850 10 30 CJEERN Clc1ccc(/C=N/Cc2ccccc2)c(Cl)c1 ZINC000005682036 170127864 /nfs/dbraw/zinc/12/78/64/170127864.db2.gz AFYVQIUGFLPWGU-LICLKQGHSA-N 0 0 264.155 4.613 10 30 CJEERN FC(F)(F)c1ccccc1/N=C/c1c[nH]c2ccccc12 ZINC000005741193 170135826 /nfs/dbraw/zinc/13/58/26/170135826.db2.gz JEPBVWAWOWEABU-UFFVCSGVSA-N 0 0 288.272 4.937 10 30 CJEERN C=C(C)CCC[C@@H](C)CCOC(=O)Cc1ccccc1 ZINC000005751256 574412551 /nfs/dbraw/zinc/41/25/51/574412551.db2.gz SKZDJVXLRPCFQC-MRXNPFEDSA-N 0 0 274.404 4.545 10 30 endogenous,in-man CJEERN O=C(/C=C/c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 ZINC000005776798 170139738 /nfs/dbraw/zinc/13/97/38/170139738.db2.gz QXTGQLSOKNQOOZ-MDZDMXLPSA-N 0 0 286.334 4.545 10 30 CJEERN CCC1CCC(c2cnc(-c3ccc(C#N)cc3)nc2)CC1 ZINC000005819538 170143588 /nfs/dbraw/zinc/14/35/88/170143588.db2.gz YAZXDRDFNUEKBH-UHFFFAOYSA-N 0 0 291.398 4.699 10 30 CJEERN N#Cc1c(N)cccc1Sc1cc(Cl)ccc1Cl ZINC000005932909 170157267 /nfs/dbraw/zinc/15/72/67/170157267.db2.gz LBFBNYQFFVTEOH-UHFFFAOYSA-N 0 0 295.194 4.598 10 30 CJEERN Oc1ccc2ccccc2c1/C=N\CCC1=CCCCC1 ZINC000005949026 170160910 /nfs/dbraw/zinc/16/09/10/170160910.db2.gz KKMKFOUCRSRWPA-ZHZULCJRSA-N 0 0 279.383 4.855 10 30 CJEERN COC(=O)c1ccccc1/N=C/C[C@H](C)CC(C)(C)C ZINC000006020318 522256646 /nfs/dbraw/zinc/25/66/46/522256646.db2.gz GDZCMPXAZSTQGM-FHXOWUIVSA-N 0 0 275.392 4.638 10 30 CJEERN COC(=O)c1ccccc1/N=C/C[C@@H](C)CC(C)(C)C ZINC000006036051 170170447 /nfs/dbraw/zinc/17/04/47/170170447.db2.gz GDZCMPXAZSTQGM-VBEHJTROSA-N 0 0 275.392 4.638 10 30 CJEERN CC(=O)c1ccc(N=Cc2ccc(C(C)C)cc2)cc1 ZINC000006050025 170172440 /nfs/dbraw/zinc/17/24/40/170172440.db2.gz JARJUPXUNBLSAT-XDHOZWIPSA-N 0 0 265.356 4.763 10 30 CJEERN N#Cc1ccc(C(F)(F)F)cc1NN=Nc1ccccc1 ZINC000006096732 170176029 /nfs/dbraw/zinc/17/60/29/170176029.db2.gz VVFJATZFZXNFPR-UHFFFAOYSA-N 0 0 290.248 4.688 10 30 CJEERN Cc1ccccc1NC1=NC(=O)SC1=Cc1ccccc1 ZINC000006217914 184532726 /nfs/dbraw/zinc/53/27/26/184532726.db2.gz JAFBCMGXTMTEOW-PTNGSMBKSA-N 0 0 294.379 4.523 10 30 CJEERN N#Cc1ccc(COc2ccc(-c3ccccc3)cc2)cc1 ZINC000006231740 170184511 /nfs/dbraw/zinc/18/45/11/170184511.db2.gz PZMAAUVBBMCEPT-UHFFFAOYSA-N 0 0 285.346 4.804 10 30 CJEERN Fc1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1 ZINC000006240533 170184873 /nfs/dbraw/zinc/18/48/73/170184873.db2.gz XSWRDLMVWFKPCW-RCCKNPSSSA-N 0 0 290.341 4.998 10 30 CJEERN Fc1ccccc1/C=N/N(c1ccccc1)c1ccccc1 ZINC000006240545 170184935 /nfs/dbraw/zinc/18/49/35/170184935.db2.gz CNCCJGUZHLJJMI-RCCKNPSSSA-N 0 0 290.341 4.998 10 30 CJEERN CCc1ccc(/C=C/C(=O)c2cc3ccccc3o2)cc1 ZINC000006341523 170194030 /nfs/dbraw/zinc/19/40/30/170194030.db2.gz TXVQMILNWHZCMT-VAWYXSNFSA-N 0 0 276.335 4.891 10 30 CJEERN CC(C)c1ccc(-c2c3c([nH]c(=S)c2C#N)CCC3)cc1 ZINC000006347653 170194742 /nfs/dbraw/zinc/19/47/42/170194742.db2.gz CCMHOAXYXZIOAH-UHFFFAOYSA-N 0 0 294.423 4.521 10 30 CJEERN CC(C)c1ccc(C=NNc2ccc(Cl)cc2)cc1 ZINC000006377395 170196217 /nfs/dbraw/zinc/19/62/17/170196217.db2.gz IPUGXRCWCBKPRY-WOJGMQOQSA-N 0 0 272.779 4.909 10 30 CJEERN CC1(C)[C@H]2CC[C@]1(C)/C(=N/C(=O)c1ccc(Cl)cc1)C2 ZINC000006394768 170198124 /nfs/dbraw/zinc/19/81/24/170198124.db2.gz SJIPYFPPUDTMRD-WQUXGXPASA-N 0 0 289.806 4.767 10 30 CJEERN CC1(C)[C@H]2CC[C@]1(C)/C(=N/C(=O)c1cccc(Cl)c1)C2 ZINC000006394779 170197926 /nfs/dbraw/zinc/19/79/26/170197926.db2.gz PFNYOUISAXYRQC-WQUXGXPASA-N 0 0 289.806 4.767 10 30 CJEERN CC1(C)[C@H]2CC[C@]1(C)/C(=N/C(=O)c1ccccc1Cl)C2 ZINC000006394787 170197900 /nfs/dbraw/zinc/19/79/00/170197900.db2.gz FUIFKMZSXCYIPQ-XKDIDDNBSA-N 0 0 289.806 4.767 10 30 CJEERN Cc1ccc(/C=C\C(=O)/C=C/c2ccc(Cl)cc2)cc1 ZINC000006404487 170199214 /nfs/dbraw/zinc/19/92/14/170199214.db2.gz ANGSKDFFJBIPJD-QRBCZBMESA-N 0 0 282.770 4.944 10 30 CJEERN FC(F)(F)c1ccccc1C=NNc1ccccc1Cl ZINC000006473571 170203897 /nfs/dbraw/zinc/20/38/97/170203897.db2.gz IYXAEKCMBNNSJG-DJKKODMXSA-N 0 0 298.695 4.805 10 30 CJEERN C(=N/c1cccc(-c2nc3ccccc3o2)c1)\c1ccc[nH]1 ZINC000006603280 170218423 /nfs/dbraw/zinc/21/84/23/170218423.db2.gz HIKBEDZWQVHWQJ-UDWIEESQSA-N 0 0 287.322 4.574 10 30 CJEERN C(=N/c1cccc(-c2nc3ccccc3o2)c1)\c1ccco1 ZINC000006603281 170218428 /nfs/dbraw/zinc/21/84/28/170218428.db2.gz YABKGKWCSWBUHK-XDHOZWIPSA-N 0 0 288.306 4.838 10 30 CJEERN Cc1ccc(/C=C2\CCc3c4ccccc4[nH]c3C2=O)cc1 ZINC000006631910 170220186 /nfs/dbraw/zinc/22/01/86/170220186.db2.gz ODHWVRVAHORMNP-NTCAYCPXSA-N 0 0 287.362 4.689 10 30 CJEERN Fc1cccc(Cl)c1C=NNc1ccc(Cl)cc1 ZINC000006672468 170225058 /nfs/dbraw/zinc/22/50/58/170225058.db2.gz SPOVLGRSUSZLSH-CAOOACKPSA-N 0 0 283.133 4.579 10 30 CJEERN Cc1ccc(NN=Cc2ccccc2Cl)cc1Cl ZINC000006674028 170224838 /nfs/dbraw/zinc/22/48/38/170224838.db2.gz UDBQGLDTBAVODA-RQZCQDPDSA-N 0 0 279.170 4.748 10 30 CJEERN Cc1ccc(NN=Cc2ccc(Cl)cc2)cc1Cl ZINC000006674031 170224912 /nfs/dbraw/zinc/22/49/12/170224912.db2.gz BVWIVKHLGVYBPU-RQZCQDPDSA-N 0 0 279.170 4.748 10 30 CJEERN Cc1ccc(NN=Cc2c[nH]c3ccccc23)cc1Cl ZINC000006674046 170225073 /nfs/dbraw/zinc/22/50/73/170225073.db2.gz BLZQEWVZCAYKSH-VXLYETTFSA-N 0 0 283.762 4.576 10 30 CJEERN Cc1ccc(NN=Cc2cccc(Cl)c2)cc1Cl ZINC000006674050 170225098 /nfs/dbraw/zinc/22/50/98/170225098.db2.gz HYFGMBSUUHBOHV-RQZCQDPDSA-N 0 0 279.170 4.748 10 30 CJEERN CCc1ccc(C=NNc2ccc(C)c(Cl)c2)cc1 ZINC000006674073 170225353 /nfs/dbraw/zinc/22/53/53/170225353.db2.gz QBGBQQSVEJWHGC-WOJGMQOQSA-N 0 0 272.779 4.657 10 30 CJEERN Fc1ccc(NN=Cc2ccc(Cl)cc2Cl)cc1 ZINC000006674963 170225268 /nfs/dbraw/zinc/22/52/68/170225268.db2.gz ACLFKZHLYNHDEP-CAOOACKPSA-N 0 0 283.133 4.579 10 30 CJEERN Fc1ccc(NN=Cc2cccc(Cl)c2Cl)cc1 ZINC000006674975 170225278 /nfs/dbraw/zinc/22/52/78/170225278.db2.gz NQLZEHOVAYUDOJ-CAOOACKPSA-N 0 0 283.133 4.579 10 30 CJEERN Clc1cccc(NN=Cc2cccc3ccccc23)c1 ZINC000006675073 170225513 /nfs/dbraw/zinc/22/55/13/170225513.db2.gz FYNDCENISCHQHR-XDHOZWIPSA-N 0 0 280.758 4.939 10 30 CJEERN C/C(=C/c1ccc(Cl)cc1)C(=O)c1ccccc1 ZINC000006753436 170240770 /nfs/dbraw/zinc/24/07/70/170240770.db2.gz XIIAPMMQGWDUET-QXMHVHEDSA-N 0 0 256.732 4.626 10 30 CJEERN Cc1ccc(C)c(C=NNc2ccc(C(F)(F)F)cc2)c1 ZINC000006796994 170244923 /nfs/dbraw/zinc/24/49/23/170244923.db2.gz NLMNHOLYAUYYTF-KEBDBYFISA-N 0 0 292.304 4.768 10 30 CJEERN CC(C)(C)c1ccc(C=NNc2ccc(F)cc2)cc1 ZINC000006950660 170258256 /nfs/dbraw/zinc/25/82/56/170258256.db2.gz GPLMVUXDHPHYNQ-XDHOZWIPSA-N 0 0 270.351 4.569 10 30 CJEERN Cc1ccccc1NN=Cc1cccc2ccccc12 ZINC000007892101 170306427 /nfs/dbraw/zinc/30/64/27/170306427.db2.gz PDBJOSDZPSBCKN-CPNJWEJPSA-N 0 0 260.340 4.594 10 30 CJEERN Cc1ccccc1NN=Cc1ccc(Cl)cc1Cl ZINC000007892116 170306414 /nfs/dbraw/zinc/30/64/14/170306414.db2.gz QEFPYBVTKKECHL-RQZCQDPDSA-N 0 0 279.170 4.748 10 30 CJEERN Cc1ccccc1NN=Cc1cccc(Cl)c1Cl ZINC000007892152 170306591 /nfs/dbraw/zinc/30/65/91/170306591.db2.gz BOLDTWZIPBKZGM-RQZCQDPDSA-N 0 0 279.170 4.748 10 30 CJEERN COc1ccc2ccccc2c1C=NNc1ccccc1C ZINC000007892200 170306291 /nfs/dbraw/zinc/30/62/91/170306291.db2.gz QDQJKLKYHISJTK-DEDYPNTBSA-N 0 0 290.366 4.603 10 30 CJEERN Cc1ccccc1NN=Cc1c(Cl)cccc1Cl ZINC000007892212 170306551 /nfs/dbraw/zinc/30/65/51/170306551.db2.gz HIHABCPBTYWSOI-RQZCQDPDSA-N 0 0 279.170 4.748 10 30 CJEERN FC(F)(F)c1ccccc1C=NNc1ccc(Cl)cc1 ZINC000007892946 170306395 /nfs/dbraw/zinc/30/63/95/170306395.db2.gz JTKZGDZQACWVJE-DJKKODMXSA-N 0 0 298.695 4.805 10 30 CJEERN CC(=NN=c1[nH]c2ccccc2s1)c1ccc(C)cc1C ZINC000007894611 170306306 /nfs/dbraw/zinc/30/63/06/170306306.db2.gz FJNTXDJDVZDWON-CPNJWEJPSA-N 0 0 295.411 4.749 10 30 CJEERN Cc1ccc(NN=Cc2ccc(Cl)cc2Cl)cc1 ZINC000007930937 170308074 /nfs/dbraw/zinc/30/80/74/170308074.db2.gz YVPITSSJOVYFOE-RQZCQDPDSA-N 0 0 279.170 4.748 10 30 CJEERN Cc1ccc(NN=Cc2cccc(Cl)c2Cl)cc1 ZINC000007930999 170308515 /nfs/dbraw/zinc/30/85/15/170308515.db2.gz UCOUTKXQLAEJJK-RQZCQDPDSA-N 0 0 279.170 4.748 10 30 CJEERN COc1ccc2ccccc2c1C=NNc1ccc(C)cc1 ZINC000007931047 170308474 /nfs/dbraw/zinc/30/84/74/170308474.db2.gz LNDOVYMZHZTGOP-DEDYPNTBSA-N 0 0 290.366 4.603 10 30 CJEERN Cc1ccc(NN=Cc2c(Cl)cccc2Cl)cc1 ZINC000007931058 170308464 /nfs/dbraw/zinc/30/84/64/170308464.db2.gz UYXULJKVKDBLLR-RQZCQDPDSA-N 0 0 279.170 4.748 10 30 CJEERN Fc1ccc(NN=Cc2c(Cl)cccc2Cl)cc1 ZINC000007949149 170309298 /nfs/dbraw/zinc/30/92/98/170309298.db2.gz AIOHGCSNJZLVGI-CAOOACKPSA-N 0 0 283.133 4.579 10 30 CJEERN N#Cc1cccc(OCc2ccc(-c3ccccc3)cc2)c1 ZINC000007990728 170312438 /nfs/dbraw/zinc/31/24/38/170312438.db2.gz KZJMOYAYPSJTNG-UHFFFAOYSA-N 0 0 285.346 4.804 10 30 CJEERN Cc1ccccc1/C=N/c1ccc(C(=O)c2ccccc2)cc1 ZINC000008321095 170330845 /nfs/dbraw/zinc/33/08/45/170330845.db2.gz WSPMSIVRMWDUHG-PXLXIMEGSA-N 0 0 299.373 4.977 10 30 CJEERN COc1ccc2c(c1)C(=O)/C(=C\c1ccc(Cl)cc1)CC2 ZINC000008448319 170336470 /nfs/dbraw/zinc/33/64/70/170336470.db2.gz CBPVONLZFZEJRD-UVTDQMKNSA-N 0 0 298.769 4.561 10 30 CJEERN Oc1ccc(/N=C/c2cccc(-c3cccs3)c2)cc1 ZINC000008513463 170338854 /nfs/dbraw/zinc/33/88/54/170338854.db2.gz RLGRRXLWRNWEFQ-LDADJPATSA-N 0 0 279.364 4.871 10 30 CJEERN Oc1cccc(/N=C/c2cccc(-c3cccs3)c2)c1 ZINC000008513468 170338831 /nfs/dbraw/zinc/33/88/31/170338831.db2.gz PJUOLCIJWKVECN-LDADJPATSA-N 0 0 279.364 4.871 10 30 CJEERN Oc1ccccc1/N=C/c1cccc(-c2cccs2)c1 ZINC000008515236 170338875 /nfs/dbraw/zinc/33/88/75/170338875.db2.gz YHNDUHTWCUUDAE-LDADJPATSA-N 0 0 279.364 4.871 10 30 CJEERN Oc1ccc(/N=C/c2cccc(-c3ccccc3)c2)cc1 ZINC000008519008 170338706 /nfs/dbraw/zinc/33/87/06/170338706.db2.gz UJEUJBFZVITOFZ-XSFVSMFZSA-N 0 0 273.335 4.810 10 30 CJEERN Oc1cccc(/N=C/c2cccc(-c3ccccc3)c2)c1 ZINC000008519015 170338740 /nfs/dbraw/zinc/33/87/40/170338740.db2.gz GKHCQLSDNBFQQA-XSFVSMFZSA-N 0 0 273.335 4.810 10 30 CJEERN Oc1ccccc1/N=C/c1cccc(-c2ccccc2)c1 ZINC000008519021 170338683 /nfs/dbraw/zinc/33/86/83/170338683.db2.gz KFSPNWXMSZBMIA-XSFVSMFZSA-N 0 0 273.335 4.810 10 30 CJEERN C=C(C)COc1ccccc1C(=O)Nc1ccc(C)c(C)c1 ZINC000009877435 170388227 /nfs/dbraw/zinc/38/82/27/170388227.db2.gz OKACQFMAPZSDOP-UHFFFAOYSA-N 0 0 295.382 4.511 10 30 CJEERN C=C(C)COc1ccccc1C(=O)Nc1ccc(C)cc1C ZINC000009877445 170388541 /nfs/dbraw/zinc/38/85/41/170388541.db2.gz OXCHDXQRWFABPH-UHFFFAOYSA-N 0 0 295.382 4.511 10 30 CJEERN C=C(C)COc1ccccc1C(=O)Nc1cc(C)cc(C)c1 ZINC000009877502 170388298 /nfs/dbraw/zinc/38/82/98/170388298.db2.gz CFOIFUWWXIHTKE-UHFFFAOYSA-N 0 0 295.382 4.511 10 30 CJEERN C=C(C)COc1ccccc1C(=O)Nc1cc(C)ccc1C ZINC000009877509 170388266 /nfs/dbraw/zinc/38/82/66/170388266.db2.gz LRSBYNPIXVQJNQ-UHFFFAOYSA-N 0 0 295.382 4.511 10 30 CJEERN C=C(C)COc1ccccc1C(=O)Nc1cccc(C)c1C ZINC000009877643 170388549 /nfs/dbraw/zinc/38/85/49/170388549.db2.gz JJDVXKGUWFJAHN-UHFFFAOYSA-N 0 0 295.382 4.511 10 30 CJEERN CCC(C)(C)c1ccc(OCc2ccccc2C#N)cc1 ZINC000011834135 170445432 /nfs/dbraw/zinc/44/54/32/170445432.db2.gz OXYNSTJYCVOCLO-UHFFFAOYSA-N 0 0 279.383 4.825 10 30 CJEERN Cc1ccc(C(C)(C)C)c(OCc2ccc(C#N)cc2)c1 ZINC000011834263 170445563 /nfs/dbraw/zinc/44/55/63/170445563.db2.gz LDCCXUNDLQRDJM-UHFFFAOYSA-N 0 0 279.383 4.743 10 30 CJEERN C[C@H](C#N)Oc1ccc(C(C)(C)CC(C)(C)C)cc1 ZINC000011834656 170445959 /nfs/dbraw/zinc/44/59/59/170445959.db2.gz YJPVWFJHORISOQ-CYBMUJFWSA-N 0 0 259.393 4.691 10 30 CJEERN C[C@@H](C#N)Oc1ccc(C(C)(C)CC(C)(C)C)cc1 ZINC000011834657 170445805 /nfs/dbraw/zinc/44/58/05/170445805.db2.gz YJPVWFJHORISOQ-ZDUSSCGKSA-N 0 0 259.393 4.691 10 30 CJEERN N#Cc1ccc(-c2ccc(Cl)cc2Cl)nc1Cl ZINC000012357251 170478286 /nfs/dbraw/zinc/47/82/86/170478286.db2.gz KAMITLQYGOMUFU-UHFFFAOYSA-N 0 0 283.545 4.580 10 30 CJEERN C[C@@H]1C=C(CCCCCCCCCCCCC=O)C(=O)O1 ZINC000013463079 571702077 /nfs/dbraw/zinc/70/20/77/571702077.db2.gz CWCAGZXBGYHWNE-MRXNPFEDSA-N 0 0 294.435 4.738 10 30 endogenous,in-man CJEERN C[C@H]1C=C(CCCCCCCCCCCCC=O)C(=O)O1 ZINC000013463082 571702111 /nfs/dbraw/zinc/70/21/11/571702111.db2.gz CWCAGZXBGYHWNE-INIZCTEOSA-N 0 0 294.435 4.738 10 30 endogenous,in-man CJEERN CC(CCC(C)N=Nc1ccccc1)N=Nc1ccccc1 ZINC000013512459 527538966 /nfs/dbraw/zinc/53/89/66/527538966.db2.gz JRBMZQNRXCXAFK-VBGLAJCLSA-N 0 0 294.402 4.743 10 30 CJEERN Cc1ccsc1[C@H]1Nc2ccc(C#N)cc2[C@H]2C=CC[C@H]21 ZINC000013645602 170572559 /nfs/dbraw/zinc/57/25/59/170572559.db2.gz OEDUUOSGYKPLKO-VBQJREDUSA-N 0 0 292.407 4.755 10 30 CJEERN Cc1ccsc1[C@@H]1Nc2ccc(C#N)cc2[C@H]2C=CC[C@@H]21 ZINC000013645611 170572597 /nfs/dbraw/zinc/57/25/97/170572597.db2.gz OEDUUOSGYKPLKO-GRDNDAEWSA-N 0 0 292.407 4.755 10 30 CJEERN Cc1ccsc1[C@H]1Nc2c(C#N)cccc2[C@H]2C=CC[C@H]21 ZINC000013645656 170572339 /nfs/dbraw/zinc/57/23/39/170572339.db2.gz RJMCDJMKGOJYSD-UNEWFSDZSA-N 0 0 292.407 4.755 10 30 CJEERN O=C(/C=C/c1ccccc1)c1c(Cl)cccc1Cl ZINC000013827265 170601544 /nfs/dbraw/zinc/60/15/44/170601544.db2.gz ZFNGUAJSNKXMOI-MDZDMXLPSA-N 0 0 277.150 4.890 10 30 CJEERN Cc1cc(C)c(C#N)c(Oc2cc(Cl)cc(Cl)c2)n1 ZINC000014216112 170625302 /nfs/dbraw/zinc/62/53/02/170625302.db2.gz BTFBMKVZKVTHQZ-UHFFFAOYSA-N 0 0 293.153 4.669 10 30 CJEERN Cc1ccc([C@@H]2Nc3ccc(C#N)cc3[C@H]3C=CC[C@@H]32)s1 ZINC000014456355 170634461 /nfs/dbraw/zinc/63/44/61/170634461.db2.gz BFUVLFXHIZMVEU-SUNYJGFJSA-N 0 0 292.407 4.755 10 30 CJEERN Cc1ccc([C@H]2Nc3c(C#N)cccc3[C@H]3C=CC[C@H]32)s1 ZINC000014456368 170634448 /nfs/dbraw/zinc/63/44/48/170634448.db2.gz RCFMVVTZNHLKTO-SIIHOXLZSA-N 0 0 292.407 4.755 10 30 CJEERN Cc1ccc([C@H]2Nc3ccc(C#N)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000014458306 170634865 /nfs/dbraw/zinc/63/48/65/170634865.db2.gz PYGSQIYNWCXQEZ-SQGPQFPESA-N 0 0 286.378 4.693 10 30 CJEERN Cc1ccc([C@@H]2Nc3c(C#N)cccc3[C@H]3C=CC[C@@H]32)cc1 ZINC000014458325 170634763 /nfs/dbraw/zinc/63/47/63/170634763.db2.gz YMNXTDGKDQRFEI-LNLFQRSKSA-N 0 0 286.378 4.693 10 30 CJEERN Cc1ccccc1[C@H]1Nc2ccc(C#N)cc2[C@H]2C=CC[C@H]21 ZINC000014478544 170635771 /nfs/dbraw/zinc/63/57/71/170635771.db2.gz GTYWVCPADWQSBI-SQGPQFPESA-N 0 0 286.378 4.693 10 30 CJEERN Cc1ccccc1[C@H]1Nc2c(C#N)cccc2[C@H]2C=CC[C@@H]21 ZINC000014478562 170635724 /nfs/dbraw/zinc/63/57/24/170635724.db2.gz PXDXZLZGYUWNSG-IMFGXOCKSA-N 0 0 286.378 4.693 10 30 CJEERN Cc1cccc([C@H]2Nc3ccc(C#N)cc3[C@H]3C=CC[C@H]32)c1 ZINC000014479843 170635868 /nfs/dbraw/zinc/63/58/68/170635868.db2.gz PLIOORICIXYILY-SQGPQFPESA-N 0 0 286.378 4.693 10 30 CJEERN Cc1cccc([C@H]2Nc3c(C#N)cccc3[C@H]3C=CC[C@H]32)c1 ZINC000014479859 170635762 /nfs/dbraw/zinc/63/57/62/170635762.db2.gz HZOAUWIEZPRBID-YQVWRLOYSA-N 0 0 286.378 4.693 10 30 CJEERN Cc1cccc([C@H]2Nc3c(C#N)cccc3[C@H]3C=CC[C@@H]32)c1 ZINC000014479861 170635666 /nfs/dbraw/zinc/63/56/66/170635666.db2.gz HZOAUWIEZPRBID-JENIJYKNSA-N 0 0 286.378 4.693 10 30 CJEERN Cc1cccc([C@@H]2Nc3c(C#N)cccc3[C@H]3C=CC[C@@H]32)c1 ZINC000014479862 170635619 /nfs/dbraw/zinc/63/56/19/170635619.db2.gz HZOAUWIEZPRBID-LNLFQRSKSA-N 0 0 286.378 4.693 10 30 CJEERN N#Cc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(F)cc1)N2 ZINC000014549578 170637173 /nfs/dbraw/zinc/63/71/73/170637173.db2.gz PVJRXKVONROQKA-FRQCXROJSA-N 0 0 290.341 4.524 10 30 CJEERN N#Cc1cccc2c1N[C@@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21 ZINC000014549586 170637303 /nfs/dbraw/zinc/63/73/03/170637303.db2.gz UKEDGDGINXCQRS-RYRKJORJSA-N 0 0 290.341 4.524 10 30 CJEERN N#Cc1cccc2c1N[C@@H](c1ccc(F)cc1)[C@H]1CC=C[C@H]21 ZINC000014549587 170637224 /nfs/dbraw/zinc/63/72/24/170637224.db2.gz UKEDGDGINXCQRS-BQFCYCMXSA-N 0 0 290.341 4.524 10 30 CJEERN C=C1[C@@H](C)CC[C@@]1(C)c1cc(Br)c(C)cc1O ZINC000014560165 560222325 /nfs/dbraw/zinc/22/23/25/560222325.db2.gz BASXQIKZPQBJIT-BJOHPYRUSA-N 0 0 295.220 4.707 10 30 biogenic,in-vitro CJEERN C=C(C)COc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1 ZINC000014784365 170645291 /nfs/dbraw/zinc/64/52/91/170645291.db2.gz NGVHKSSNCHXVPA-UHFFFAOYSA-N 0 0 295.382 4.511 10 30 CJEERN C=C[C@]1(C)CC[C@@]2(C)C3=CC(=O)O[C@@H]3C(C)(C)CC[C@@H]2C1 ZINC000015216287 570379067 /nfs/dbraw/zinc/37/90/67/570379067.db2.gz HJTIEBXNTWYKEY-ZFKCKOODSA-N 0 0 288.431 4.657 10 30 CJEERN Cc1ccc(NC2=CC(=O)C[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000017022719 170721849 /nfs/dbraw/zinc/72/18/49/170721849.db2.gz NUNMQMLVSDBUFS-KRWDZBQOSA-N 0 0 291.394 4.746 10 30 CJEERN Cc1ccc(NC2=CC(=O)C[C@H](c3ccc(C)cc3)C2)cc1 ZINC000017022721 567874463 /nfs/dbraw/zinc/87/44/63/567874463.db2.gz NUNMQMLVSDBUFS-QGZVFWFLSA-N 0 0 291.394 4.746 10 30 CJEERN Cc1ccccc1-c1nc(-c2ccc(C#N)cc2)cs1 ZINC000018941335 170751072 /nfs/dbraw/zinc/75/10/72/170751072.db2.gz LPCCJLPOXSSRLS-UHFFFAOYSA-N 0 0 276.364 4.657 10 30 CJEERN C[C@H](Nc1cccc(C#N)c1)c1ccc2ccccc2c1 ZINC000019231952 170757121 /nfs/dbraw/zinc/75/71/21/170757121.db2.gz IJSSKFSUPPSISL-AWEZNQCLSA-N 0 0 272.351 4.885 10 30 CJEERN CC(C)Oc1ccc([C@@H](C)Nc2ccccc2C#N)cc1 ZINC000019921724 170928901 /nfs/dbraw/zinc/92/89/01/170928901.db2.gz RMNFEBGMMBFHIE-CQSZACIVSA-N 0 0 280.371 4.519 10 30 CJEERN C[C@@H](Nc1ccccc1C#N)c1ccc(C(F)(F)F)cc1 ZINC000019921863 170929188 /nfs/dbraw/zinc/92/91/88/170929188.db2.gz GEFKPRKCNWMFNO-LLVKDONJSA-N 0 0 290.288 4.750 10 30 CJEERN C[C@@H](Nc1cccc(C#N)c1)c1ccccc1C(F)(F)F ZINC000019922101 170929088 /nfs/dbraw/zinc/92/90/88/170929088.db2.gz WWIJVOPIFOJQBL-LLVKDONJSA-N 0 0 290.288 4.750 10 30 CJEERN C[C@H](Nc1cccc(C#N)c1)c1cccc(C(F)(F)F)c1 ZINC000019922167 170929130 /nfs/dbraw/zinc/92/91/30/170929130.db2.gz VHFALBMPPDZXHI-NSHDSACASA-N 0 0 290.288 4.750 10 30 CJEERN C[C@@H](Nc1cccc(C#N)c1)c1cccc2ccccc21 ZINC000019997509 170964513 /nfs/dbraw/zinc/96/45/13/170964513.db2.gz MHILJHUVJMLRSW-CQSZACIVSA-N 0 0 272.351 4.885 10 30 CJEERN C[C@H](Nc1cccc(C#N)c1)c1cccc2ccccc21 ZINC000019997512 170964497 /nfs/dbraw/zinc/96/44/97/170964497.db2.gz MHILJHUVJMLRSW-AWEZNQCLSA-N 0 0 272.351 4.885 10 30 CJEERN N#Cc1cccc(NC2CCC(c3ccccc3)CC2)c1 ZINC000019998732 170964795 /nfs/dbraw/zinc/96/47/95/170964795.db2.gz NKPLCUPQXFOZNY-UHFFFAOYSA-N 0 0 276.383 4.697 10 30 CJEERN Cc1cc(C)c([C@@H](C)Nc2ccccc2C#N)c(C)c1 ZINC000020010551 170968450 /nfs/dbraw/zinc/96/84/50/170968450.db2.gz MRFYXJZLYOVPNN-OAHLLOKOSA-N 0 0 264.372 4.657 10 30 CJEERN Cc1ccc(OCc2cccc(C#N)c2)c(C(C)(C)C)c1 ZINC000020019513 170971373 /nfs/dbraw/zinc/97/13/73/170971373.db2.gz JPNDXWSLXBJHSP-UHFFFAOYSA-N 0 0 279.383 4.743 10 30 CJEERN N#Cc1ccccc1Oc1cccc(Cl)c1Cl ZINC000020022282 184535373 /nfs/dbraw/zinc/53/53/73/184535373.db2.gz AFOOHXGILRVJGO-UHFFFAOYSA-N 0 0 264.111 4.657 10 30 CJEERN CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OCc1cc(C#N)ccc1F ZINC000020023874 170971913 /nfs/dbraw/zinc/97/19/13/170971913.db2.gz UGXMKRBWIIUSCC-OWQGQXMQSA-N 0 0 289.394 4.675 10 30 CJEERN CC(C)c1ccc([C@H](C)Nc2ccc(C#N)cc2)cc1 ZINC000020024494 170972327 /nfs/dbraw/zinc/97/23/27/170972327.db2.gz SMZPEZYGUQSSKQ-AWEZNQCLSA-N 0 0 264.372 4.855 10 30 CJEERN CC(C)c1ccc([C@H](C#N)NC2CCCCCC2)cc1 ZINC000020174535 171041285 /nfs/dbraw/zinc/04/12/85/171041285.db2.gz IIHHMWWHKDAGOI-SFHVURJKSA-N 0 0 270.420 4.687 10 30 CJEERN CC(C)c1ccc([C@@H](C#N)NC2CCCCCC2)cc1 ZINC000020174537 171041511 /nfs/dbraw/zinc/04/15/11/171041511.db2.gz IIHHMWWHKDAGOI-GOSISDBHSA-N 0 0 270.420 4.687 10 30 CJEERN CC(C)(C)c1ccc([C@H](C#N)NC2CCCCCC2)cc1 ZINC000020175432 171041635 /nfs/dbraw/zinc/04/16/35/171041635.db2.gz MQGFRYDXCHXPIE-SFHVURJKSA-N 0 0 284.447 4.861 10 30 CJEERN CC(C)(C)c1ccc([C@@H](C#N)NC2CCCCCC2)cc1 ZINC000020175433 171041969 /nfs/dbraw/zinc/04/19/69/171041969.db2.gz MQGFRYDXCHXPIE-GOSISDBHSA-N 0 0 284.447 4.861 10 30 CJEERN N#C[C@H](NC1CCCCCC1)c1ccccc1C(F)(F)F ZINC000020176362 171042509 /nfs/dbraw/zinc/04/25/09/171042509.db2.gz HRVAFVCVACVKAN-HNNXBMFYSA-N 0 0 296.336 4.582 10 30 CJEERN N#C[C@@H](NC1CCCCCC1)c1ccccc1C(F)(F)F ZINC000020176363 171042386 /nfs/dbraw/zinc/04/23/86/171042386.db2.gz HRVAFVCVACVKAN-OAHLLOKOSA-N 0 0 296.336 4.582 10 30 CJEERN CC(C)c1ccc(CN(CCC#N)c2ccccc2)cc1 ZINC000020361437 171159915 /nfs/dbraw/zinc/15/99/15/171159915.db2.gz IBUSVDABEYXKNB-UHFFFAOYSA-N 0 0 278.399 4.730 10 30 CJEERN Cc1ccc(C(C)(C)C)c(OCc2cccc(C#N)c2)c1 ZINC000020362760 171161586 /nfs/dbraw/zinc/16/15/86/171161586.db2.gz JNBZPGZOYRRCNZ-UHFFFAOYSA-N 0 0 279.383 4.743 10 30 CJEERN N#CCc1ccc(OCc2c(Cl)cccc2Cl)cc1 ZINC000020368759 171166778 /nfs/dbraw/zinc/16/67/78/171166778.db2.gz IBQHNKCBOXGQSB-UHFFFAOYSA-N 0 0 292.165 4.638 10 30 CJEERN CCCNC1(C#N)CCCCCCCCCCC1 ZINC000020380184 171172200 /nfs/dbraw/zinc/17/22/00/171172200.db2.gz LUYKHTYDVDEMCM-UHFFFAOYSA-N 0 0 250.430 4.553 10 30 CJEERN N#CC1(c2c(Cl)cccc2Cl)CCCCC1 ZINC000020429383 171194549 /nfs/dbraw/zinc/19/45/49/171194549.db2.gz KFOIWFPKOOBQGJ-UHFFFAOYSA-N 0 0 254.160 4.719 10 30 CJEERN N#CC1(c2c(F)cccc2Cl)CCCCCC1 ZINC000020429388 171194700 /nfs/dbraw/zinc/19/47/00/171194700.db2.gz XNNKEPBKHFKCRY-UHFFFAOYSA-N 0 0 251.732 4.595 10 30 CJEERN N#CC1(c2ccc(Br)cc2)CCCCCC1 ZINC000020429389 171194606 /nfs/dbraw/zinc/19/46/06/171194606.db2.gz GFARVRIRDPWDBM-UHFFFAOYSA-N 0 0 278.193 4.565 10 30 CJEERN CCCCCC(=O)Nc1ccc(C2(C#N)CCCC2)cc1 ZINC000020497639 171227373 /nfs/dbraw/zinc/22/73/73/171227373.db2.gz DASMNRZIWOIQTG-UHFFFAOYSA-N 0 0 284.403 4.541 10 30 CJEERN N#Cc1cc(N)ccc1Oc1ccccc1-c1ccccc1 ZINC000020530444 171240777 /nfs/dbraw/zinc/24/07/77/171240777.db2.gz XFKJCXVFGJZUGW-UHFFFAOYSA-N 0 0 286.334 4.600 10 30 CJEERN CC(C)(C)c1ccccc1OCc1ccc(C#N)cc1F ZINC000020545787 171243751 /nfs/dbraw/zinc/24/37/51/171243751.db2.gz AOJKPNSXIXYPNF-UHFFFAOYSA-N 0 0 283.346 4.574 10 30 CJEERN CC(C)c1ccc(Sc2ccc(C#N)cc2)cc1 ZINC000020546483 171244040 /nfs/dbraw/zinc/24/40/40/171244040.db2.gz KCITXHXLFHWFJW-UHFFFAOYSA-N 0 0 253.370 4.833 10 30 CJEERN N#Cc1ccccc1Nc1cc(Cl)ccc1Cl ZINC000020547256 171244301 /nfs/dbraw/zinc/24/43/01/171244301.db2.gz SYYNHMIZUDKAKP-UHFFFAOYSA-N 0 0 263.127 4.609 10 30 CJEERN N#Cc1ccc(NCCc2ccc(Cl)cc2Cl)cc1 ZINC000020547677 171244974 /nfs/dbraw/zinc/24/49/74/171244974.db2.gz ZZNRRVBRAQBHPT-UHFFFAOYSA-N 0 0 291.181 4.520 10 30 CJEERN N#Cc1ccccc1NC1CCC(c2ccccc2)CC1 ZINC000020547915 171245384 /nfs/dbraw/zinc/24/53/84/171245384.db2.gz NXOYJYYDFBFAMN-UHFFFAOYSA-N 0 0 276.383 4.697 10 30 CJEERN C[C@@H](Nc1ccccc1C#N)c1ccc2c(c1)CCCC2 ZINC000020547997 171245596 /nfs/dbraw/zinc/24/55/96/171245596.db2.gz LAVCPDLQLAHUKA-CQSZACIVSA-N 0 0 276.383 4.610 10 30 CJEERN C[C@H](Nc1ccccc1C#N)c1ccc2c(c1)CCCC2 ZINC000020547998 171245630 /nfs/dbraw/zinc/24/56/30/171245630.db2.gz LAVCPDLQLAHUKA-AWEZNQCLSA-N 0 0 276.383 4.610 10 30 CJEERN CCC(C)(C)C1CCC(Nc2ccc(C#N)cc2)CC1 ZINC000020548293 171245427 /nfs/dbraw/zinc/24/54/27/171245427.db2.gz TYOBGDKVCVOCNS-UHFFFAOYSA-N 0 0 270.420 4.965 10 30 CJEERN C#Cc1cccc(N[C@H](C)c2cccc3ccccc32)c1 ZINC000020549101 171246297 /nfs/dbraw/zinc/24/62/97/171246297.db2.gz AMQXDHPZOOFJAN-OAHLLOKOSA-N 0 0 271.363 4.994 10 30 CJEERN C#Cc1cccc(N[C@@H](C)c2cccc3ccccc32)c1 ZINC000020549102 171246289 /nfs/dbraw/zinc/24/62/89/171246289.db2.gz AMQXDHPZOOFJAN-HNNXBMFYSA-N 0 0 271.363 4.994 10 30 CJEERN C[C@@H](Nc1ccc(C#N)cc1)c1ccc2ccccc2c1 ZINC000020549443 171246347 /nfs/dbraw/zinc/24/63/47/171246347.db2.gz JOYXXBCGXKFGAE-CQSZACIVSA-N 0 0 272.351 4.885 10 30 CJEERN C[C@H](Nc1ccc(C#N)cc1)c1ccc2ccccc2c1 ZINC000020549444 171246360 /nfs/dbraw/zinc/24/63/60/171246360.db2.gz JOYXXBCGXKFGAE-AWEZNQCLSA-N 0 0 272.351 4.885 10 30 CJEERN C#Cc1cccc(N[C@H](C)c2cc(C)sc2C)c1 ZINC000020549918 171246606 /nfs/dbraw/zinc/24/66/06/171246606.db2.gz HGNVLAOUDGFEJA-GFCCVEGCSA-N 0 0 255.386 4.519 10 30 CJEERN C#Cc1cccc(N[C@@H](C)c2cc(C)sc2C)c1 ZINC000020549919 171246515 /nfs/dbraw/zinc/24/65/15/171246515.db2.gz HGNVLAOUDGFEJA-LBPRGKRZSA-N 0 0 255.386 4.519 10 30 CJEERN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OCc1cccc(C#N)c1 ZINC000020550001 171246787 /nfs/dbraw/zinc/24/67/87/171246787.db2.gz WZQIHLUQDGNQKE-JLSDUUJJSA-N 0 0 271.404 4.536 10 30 CJEERN CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OCc1cccc(C#N)c1 ZINC000020550003 171246703 /nfs/dbraw/zinc/24/67/03/171246703.db2.gz WZQIHLUQDGNQKE-WBAXXEDZSA-N 0 0 271.404 4.536 10 30 CJEERN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCc1cccc(C#N)c1 ZINC000020550005 171246668 /nfs/dbraw/zinc/24/66/68/171246668.db2.gz WZQIHLUQDGNQKE-OLMNPRSZSA-N 0 0 271.404 4.536 10 30 CJEERN CC(C)[C@H]1CC[C@H](C)C[C@@H]1OCc1cccc(C#N)c1 ZINC000020550006 171246794 /nfs/dbraw/zinc/24/67/94/171246794.db2.gz WZQIHLUQDGNQKE-QGTPRVQTSA-N 0 0 271.404 4.536 10 30 CJEERN N#Cc1ccc(Nc2ccc(Cl)cc2C(F)(F)F)cc1 ZINC000020550193 171246654 /nfs/dbraw/zinc/24/66/54/171246654.db2.gz RICGMBAFZDXLKW-UHFFFAOYSA-N 0 0 296.679 4.974 10 30 CJEERN CCc1ccc(Oc2ccc(C#N)cn2)c(C(C)(C)C)c1 ZINC000020551745 171247538 /nfs/dbraw/zinc/24/75/38/171247538.db2.gz UCTKZUPPYJRSOO-UHFFFAOYSA-N 0 0 280.371 4.605 10 30 CJEERN CC(C)(C)C1CCC(Nc2cccc(C#N)c2)CC1 ZINC000020553189 171248733 /nfs/dbraw/zinc/24/87/33/171248733.db2.gz NYYLSYLFAWQCIQ-UHFFFAOYSA-N 0 0 256.393 4.575 10 30 CJEERN CCC(C)(C)c1ccc(OC[C@@H]2CO2)c(C(C)(C)CC)c1 ZINC000020554747 171249632 /nfs/dbraw/zinc/24/96/32/171249632.db2.gz WHFAHZBOVCSEEU-HNNXBMFYSA-N 0 0 290.447 4.839 10 30 CJEERN CCC(C)(C)c1ccc(OC[C@H]2CO2)c(C(C)(C)CC)c1 ZINC000020554749 171249674 /nfs/dbraw/zinc/24/96/74/171249674.db2.gz WHFAHZBOVCSEEU-OAHLLOKOSA-N 0 0 290.447 4.839 10 30 CJEERN Cc1cc(OCc2cc(C#N)ccc2F)ccc1C(C)C ZINC000020556396 171249727 /nfs/dbraw/zinc/24/97/27/171249727.db2.gz KMMBCRASCZTDIV-UHFFFAOYSA-N 0 0 283.346 4.708 10 30 CJEERN CCC(C)(C)c1ccc(OCc2cccc(C#N)c2)cc1 ZINC000020562364 171252174 /nfs/dbraw/zinc/25/21/74/171252174.db2.gz JZZMEMRFZRCHDF-UHFFFAOYSA-N 0 0 279.383 4.825 10 30 CJEERN C#Cc1cccc(NCc2ccc(Cl)c(Cl)c2)c1 ZINC000020562561 171252462 /nfs/dbraw/zinc/25/24/62/171252462.db2.gz IYMHGBSHVQTYMC-UHFFFAOYSA-N 0 0 276.166 4.587 10 30 CJEERN CC(C)Cc1ccc([C@@H](C)Nc2cccc(C#N)c2)cc1 ZINC000020564052 171252864 /nfs/dbraw/zinc/25/28/64/171252864.db2.gz SLPOOQRPLGLXHO-OAHLLOKOSA-N 0 0 278.399 4.930 10 30 CJEERN CC(C)Cc1ccc([C@H](C)Nc2cccc(C#N)c2)cc1 ZINC000020564054 171252993 /nfs/dbraw/zinc/25/29/93/171252993.db2.gz SLPOOQRPLGLXHO-HNNXBMFYSA-N 0 0 278.399 4.930 10 30 CJEERN CC(C)(C)CC(C)(C)c1ccc(OCCC#N)cc1 ZINC000020564591 171253642 /nfs/dbraw/zinc/25/36/42/171253642.db2.gz QLKAKGAKGKFIDZ-UHFFFAOYSA-N 0 0 259.393 4.693 10 30 CJEERN Cc1ccc(Cl)c(Nc2ccccc2C#N)c1Cl ZINC000020564783 171253391 /nfs/dbraw/zinc/25/33/91/171253391.db2.gz KMDLUTSCRNPJDP-UHFFFAOYSA-N 0 0 277.154 4.917 10 30 CJEERN C#Cc1cccc(NCc2cccc(Cl)c2Cl)c1 ZINC000020566038 171254485 /nfs/dbraw/zinc/25/44/85/171254485.db2.gz PYRRDGZTSUQETB-UHFFFAOYSA-N 0 0 276.166 4.587 10 30 CJEERN N#Cc1ccc(Nc2ccc(Cl)cc2Cl)cc1 ZINC000020566119 171254467 /nfs/dbraw/zinc/25/44/67/171254467.db2.gz JYUYEIWPQCXIDI-UHFFFAOYSA-N 0 0 263.127 4.609 10 30 CJEERN CC(C)(C)[C@@H]1CCCC[C@@H]1Nc1cccc(C#N)c1 ZINC000020566366 171254729 /nfs/dbraw/zinc/25/47/29/171254729.db2.gz GFEXIPIXRKJGPU-CVEARBPZSA-N 0 0 256.393 4.575 10 30 CJEERN CC(C)(C)[C@H]1CCCC[C@@H]1Nc1cccc(C#N)c1 ZINC000020566368 171254644 /nfs/dbraw/zinc/25/46/44/171254644.db2.gz GFEXIPIXRKJGPU-HOTGVXAUSA-N 0 0 256.393 4.575 10 30 CJEERN CC(C)(C)[C@@H]1CCCC[C@H]1Nc1cccc(C#N)c1 ZINC000020566369 171254687 /nfs/dbraw/zinc/25/46/87/171254687.db2.gz GFEXIPIXRKJGPU-HZPDHXFCSA-N 0 0 256.393 4.575 10 30 CJEERN CC(C)(C)[C@H]1CCCC[C@H]1Nc1cccc(C#N)c1 ZINC000020566370 171254856 /nfs/dbraw/zinc/25/48/56/171254856.db2.gz GFEXIPIXRKJGPU-JKSUJKDBSA-N 0 0 256.393 4.575 10 30 CJEERN CCCc1ccc([C@@H](C)Nc2ccc(C#N)cc2)cc1 ZINC000020566438 171254916 /nfs/dbraw/zinc/25/49/16/171254916.db2.gz LYKPJGJJEVKXLI-CQSZACIVSA-N 0 0 264.372 4.684 10 30 CJEERN CCCc1ccc([C@H](C)Nc2ccc(C#N)cc2)cc1 ZINC000020566440 171254903 /nfs/dbraw/zinc/25/49/03/171254903.db2.gz LYKPJGJJEVKXLI-AWEZNQCLSA-N 0 0 264.372 4.684 10 30 CJEERN CC(C)(C)c1ccc(COc2ccc(CC#N)cc2)cc1 ZINC000020567224 171255078 /nfs/dbraw/zinc/25/50/78/171255078.db2.gz JQRZDYMMAFMMAX-UHFFFAOYSA-N 0 0 279.383 4.629 10 30 CJEERN CCC(C)(C)C1CCC(Nc2ccccc2C#N)CC1 ZINC000020567480 171255110 /nfs/dbraw/zinc/25/51/10/171255110.db2.gz NMKRYTCCUGOPNV-UHFFFAOYSA-N 0 0 270.420 4.965 10 30 CJEERN N#Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(F)cc1)N2 ZINC000020754174 171271833 /nfs/dbraw/zinc/27/18/33/171271833.db2.gz PVJRXKVONROQKA-GPMSIDNRSA-N 0 0 290.341 4.524 10 30 CJEERN CC(C)c1ccc(SCc2ccccc2C#N)cc1 ZINC000021008570 171285544 /nfs/dbraw/zinc/28/55/44/171285544.db2.gz NJDUZAFLONDOOY-UHFFFAOYSA-N 0 0 267.397 4.974 10 30 CJEERN CC(C)(C)[C@@H]1CCCC[C@@H]1Nc1ccccc1C#N ZINC000021009069 171286032 /nfs/dbraw/zinc/28/60/32/171286032.db2.gz ZYEILHBBQLYVEC-ZBFHGGJFSA-N 0 0 256.393 4.575 10 30 CJEERN CC(C)(C)[C@H]1CCCC[C@@H]1Nc1ccccc1C#N ZINC000021009070 171286042 /nfs/dbraw/zinc/28/60/42/171286042.db2.gz ZYEILHBBQLYVEC-HOCLYGCPSA-N 0 0 256.393 4.575 10 30 CJEERN CC(C)(C)[C@@H]1CCCC[C@H]1Nc1ccccc1C#N ZINC000021009071 171285949 /nfs/dbraw/zinc/28/59/49/171285949.db2.gz ZYEILHBBQLYVEC-GDBMZVCRSA-N 0 0 256.393 4.575 10 30 CJEERN CC(C)(C)[C@H]1CCCC[C@H]1Nc1ccccc1C#N ZINC000021009072 171285970 /nfs/dbraw/zinc/28/59/70/171285970.db2.gz ZYEILHBBQLYVEC-GOEBONIOSA-N 0 0 256.393 4.575 10 30 CJEERN C#Cc1cccc(N[C@H](C)c2ccc(CCC)cc2)c1 ZINC000021009317 171285983 /nfs/dbraw/zinc/28/59/83/171285983.db2.gz XGIVDIAMIAUGAM-OAHLLOKOSA-N 0 0 263.384 4.794 10 30 CJEERN C#Cc1cccc(N[C@@H](C)c2ccc(CCC)cc2)c1 ZINC000021009318 171286081 /nfs/dbraw/zinc/28/60/81/171286081.db2.gz XGIVDIAMIAUGAM-HNNXBMFYSA-N 0 0 263.384 4.794 10 30 CJEERN CC(C)C[C@@H](Nc1ccc(C#N)cc1)c1ccccc1 ZINC000021009700 171286311 /nfs/dbraw/zinc/28/63/11/171286311.db2.gz IUCQEECGBRYWSU-GOSISDBHSA-N 0 0 264.372 4.758 10 30 CJEERN CC(C)C[C@H](Nc1ccc(C#N)cc1)c1ccccc1 ZINC000021009702 171286301 /nfs/dbraw/zinc/28/63/01/171286301.db2.gz IUCQEECGBRYWSU-SFHVURJKSA-N 0 0 264.372 4.758 10 30 CJEERN Cc1ccc(Oc2cccc3c(Cl)c(C#N)cnc23)cc1 ZINC000021009953 171286208 /nfs/dbraw/zinc/28/62/08/171286208.db2.gz ZVRNRJNRMPZJLE-UHFFFAOYSA-N 0 0 294.741 4.861 10 30 CJEERN N#Cc1ccc(Nc2nc3ccc(Cl)cc3s2)cc1 ZINC000021010216 171286932 /nfs/dbraw/zinc/28/69/32/171286932.db2.gz JEMSRNVQAHACDX-UHFFFAOYSA-N 0 0 285.759 4.565 10 30 CJEERN C#Cc1cccc(N[C@H](CC(C)C)c2ccccc2)c1 ZINC000021010549 171286793 /nfs/dbraw/zinc/28/67/93/171286793.db2.gz AZBGWRBBNLAQMJ-LJQANCHMSA-N 0 0 263.384 4.867 10 30 CJEERN C#Cc1cccc(N[C@@H](CC(C)C)c2ccccc2)c1 ZINC000021010551 171286873 /nfs/dbraw/zinc/28/68/73/171286873.db2.gz AZBGWRBBNLAQMJ-IBGZPJMESA-N 0 0 263.384 4.867 10 30 CJEERN N#Cc1ccccc1NCCc1ccc(Cl)cc1Cl ZINC000021012190 171287625 /nfs/dbraw/zinc/28/76/25/171287625.db2.gz OBGZIAJOZIGSJR-UHFFFAOYSA-N 0 0 291.181 4.520 10 30 CJEERN CC[C@@H](C)c1ccccc1Oc1ccccc1C#N ZINC000021012793 171288533 /nfs/dbraw/zinc/28/85/33/171288533.db2.gz LAFYKJFWFBQPJC-CYBMUJFWSA-N 0 0 251.329 4.864 10 30 CJEERN CC[C@H](C)c1ccccc1Oc1ccccc1C#N ZINC000021012794 171288467 /nfs/dbraw/zinc/28/84/67/171288467.db2.gz LAFYKJFWFBQPJC-ZDUSSCGKSA-N 0 0 251.329 4.864 10 30 CJEERN CC/C(=N\O)c1ccccc1OCc1ccc(Cl)cc1 ZINC000021016264 171289718 /nfs/dbraw/zinc/28/97/18/171289718.db2.gz VQJIDGFMLNMLBI-OBGWFSINSA-N 0 0 289.762 4.507 10 30 CJEERN C#Cc1cccc(N[C@@H]2CCCCc3ccccc32)c1 ZINC000021016611 171290014 /nfs/dbraw/zinc/29/00/14/171290014.db2.gz HMVFOFXUBKWSNN-LJQANCHMSA-N 0 0 261.368 4.548 10 30 CJEERN C#Cc1cccc(N[C@H]2CCCCc3ccccc32)c1 ZINC000021016615 171289947 /nfs/dbraw/zinc/28/99/47/171289947.db2.gz HMVFOFXUBKWSNN-IBGZPJMESA-N 0 0 261.368 4.548 10 30 CJEERN N#Cc1ccc(Nc2ccccc2-c2ccccc2)cc1 ZINC000021016619 171290001 /nfs/dbraw/zinc/29/00/01/171290001.db2.gz FRBHZSMVKCAKSQ-UHFFFAOYSA-N 0 0 270.335 4.969 10 30 CJEERN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OCc1ccc(C#N)cc1 ZINC000021017305 171289891 /nfs/dbraw/zinc/28/98/91/171289891.db2.gz QZVCCOOHXNFOJP-JLSDUUJJSA-N 0 0 271.404 4.536 10 30 CJEERN CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OCc1ccc(C#N)cc1 ZINC000021017309 171290017 /nfs/dbraw/zinc/29/00/17/171290017.db2.gz QZVCCOOHXNFOJP-WBAXXEDZSA-N 0 0 271.404 4.536 10 30 CJEERN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCc1ccc(C#N)cc1 ZINC000021017313 171289893 /nfs/dbraw/zinc/28/98/93/171289893.db2.gz QZVCCOOHXNFOJP-OLMNPRSZSA-N 0 0 271.404 4.536 10 30 CJEERN CC(C)[C@H]1CC[C@H](C)C[C@@H]1OCc1ccc(C#N)cc1 ZINC000021017317 171289913 /nfs/dbraw/zinc/28/99/13/171289913.db2.gz QZVCCOOHXNFOJP-QGTPRVQTSA-N 0 0 271.404 4.536 10 30 CJEERN C#Cc1cccc(NC2CCC(C(C)(C)C)CC2)c1 ZINC000021018031 184535966 /nfs/dbraw/zinc/53/59/66/184535966.db2.gz LUZRNMCTMIZRLA-UHFFFAOYSA-N 0 0 255.405 4.685 10 30 CJEERN CC[C@@H](C)c1ccccc1Oc1ccc(C#N)cc1 ZINC000021019414 171290322 /nfs/dbraw/zinc/29/03/22/171290322.db2.gz VMRNWJCKDCEGHD-CYBMUJFWSA-N 0 0 251.329 4.864 10 30 CJEERN CC[C@H](C)c1ccccc1Oc1ccc(C#N)cc1 ZINC000021019418 171290404 /nfs/dbraw/zinc/29/04/04/171290404.db2.gz VMRNWJCKDCEGHD-ZDUSSCGKSA-N 0 0 251.329 4.864 10 30 CJEERN CC(C)c1ccc(SCc2cccc(C#N)c2)cc1 ZINC000021021930 171290910 /nfs/dbraw/zinc/29/09/10/171290910.db2.gz HXNAZLDAZIYSLJ-UHFFFAOYSA-N 0 0 267.397 4.974 10 30 CJEERN CC(C)(C)c1ccccc1OCc1cc(C#N)ccc1F ZINC000021026572 171291380 /nfs/dbraw/zinc/29/13/80/171291380.db2.gz LUNJISNPLXLGOH-UHFFFAOYSA-N 0 0 283.346 4.574 10 30 CJEERN N#Cc1ccc(Nc2cc(Cl)ccc2Cl)cc1 ZINC000021028846 171291589 /nfs/dbraw/zinc/29/15/89/171291589.db2.gz DLRNLWSRWRVFPU-UHFFFAOYSA-N 0 0 263.127 4.609 10 30 CJEERN C#Cc1cccc(N[C@H](CC)c2cccc(Cl)c2)c1 ZINC000021030069 171291607 /nfs/dbraw/zinc/29/16/07/171291607.db2.gz JUPPIZWGQLQRQQ-QGZVFWFLSA-N 0 0 269.775 4.885 10 30 CJEERN C#Cc1cccc(N[C@@H](CC)c2cccc(Cl)c2)c1 ZINC000021030076 171291666 /nfs/dbraw/zinc/29/16/66/171291666.db2.gz JUPPIZWGQLQRQQ-KRWDZBQOSA-N 0 0 269.775 4.885 10 30 CJEERN Cc1cc(OCc2cccc(C#N)c2)ccc1C(C)C ZINC000021031524 171292011 /nfs/dbraw/zinc/29/20/11/171292011.db2.gz PMCLOZAHONIFQU-UHFFFAOYSA-N 0 0 265.356 4.569 10 30 CJEERN C#Cc1cccc(N[C@H](C)c2cccc(C(F)(F)F)c2)c1 ZINC000021035437 171292300 /nfs/dbraw/zinc/29/23/00/171292300.db2.gz RJDHJWLUKWHDHH-GFCCVEGCSA-N 0 0 289.300 4.860 10 30 CJEERN C#Cc1cccc(N[C@@H](C)c2cccc(C(F)(F)F)c2)c1 ZINC000021035444 171292416 /nfs/dbraw/zinc/29/24/16/171292416.db2.gz RJDHJWLUKWHDHH-LBPRGKRZSA-N 0 0 289.300 4.860 10 30 CJEERN N#Cc1ccc(Nc2ccccc2SC(F)F)cc1 ZINC000021041303 171293393 /nfs/dbraw/zinc/29/33/93/171293393.db2.gz ZSEQNAPPYSMLLK-UHFFFAOYSA-N 0 0 276.311 4.617 10 30 CJEERN C#Cc1cccc(N[C@H](CC)c2ccc(Cl)cc2)c1 ZINC000021041730 171293401 /nfs/dbraw/zinc/29/34/01/171293401.db2.gz KOEQHYOZWWCAFN-QGZVFWFLSA-N 0 0 269.775 4.885 10 30 CJEERN C#Cc1cccc(N[C@@H](CC)c2ccc(Cl)cc2)c1 ZINC000021041736 171293317 /nfs/dbraw/zinc/29/33/17/171293317.db2.gz KOEQHYOZWWCAFN-KRWDZBQOSA-N 0 0 269.775 4.885 10 30 CJEERN CC(C)Cc1ccc([C@@H](C)Nc2ccccc2C#N)cc1 ZINC000021042317 171293886 /nfs/dbraw/zinc/29/38/86/171293886.db2.gz VMIQYWPIUGSUDE-OAHLLOKOSA-N 0 0 278.399 4.930 10 30 CJEERN CC(C)Cc1ccc([C@H](C)Nc2ccccc2C#N)cc1 ZINC000021042323 171293631 /nfs/dbraw/zinc/29/36/31/171293631.db2.gz VMIQYWPIUGSUDE-HNNXBMFYSA-N 0 0 278.399 4.930 10 30 CJEERN CC[C@@H](Nc1ccccc1C#N)c1ccc(Cl)cc1 ZINC000021043030 171293806 /nfs/dbraw/zinc/29/38/06/171293806.db2.gz DRTKOVDULZBQNG-OAHLLOKOSA-N 0 0 270.763 4.775 10 30 CJEERN CC[C@H](Nc1ccccc1C#N)c1ccc(Cl)cc1 ZINC000021043035 171293912 /nfs/dbraw/zinc/29/39/12/171293912.db2.gz DRTKOVDULZBQNG-HNNXBMFYSA-N 0 0 270.763 4.775 10 30 CJEERN Cc1cc(C)c([C@@H](C)Nc2cccc(C#N)c2)c(C)c1 ZINC000021049395 171294822 /nfs/dbraw/zinc/29/48/22/171294822.db2.gz YNDWVFUWEJUKJL-OAHLLOKOSA-N 0 0 264.372 4.657 10 30 CJEERN Cc1cc(C)c([C@H](C)Nc2cccc(C#N)c2)c(C)c1 ZINC000021049400 171294968 /nfs/dbraw/zinc/29/49/68/171294968.db2.gz YNDWVFUWEJUKJL-HNNXBMFYSA-N 0 0 264.372 4.657 10 30 CJEERN Cc1cccc(C(C)C)c1Nc1ccc(C#N)cc1 ZINC000021054518 171295398 /nfs/dbraw/zinc/29/53/98/171295398.db2.gz QADRJJAMCLWVNZ-UHFFFAOYSA-N 0 0 250.345 4.734 10 30 CJEERN CC(C)(C)c1ccc(Nc2ccccc2C#N)cc1 ZINC000021054820 171295446 /nfs/dbraw/zinc/29/54/46/171295446.db2.gz RGNAHQFECSZELT-UHFFFAOYSA-N 0 0 250.345 4.599 10 30 CJEERN N#Cc1ccc(Nc2cc(Cl)c(Cl)cc2Cl)nc1 ZINC000021055158 171295512 /nfs/dbraw/zinc/29/55/12/171295512.db2.gz PCMHZACRLUNUAW-UHFFFAOYSA-N 0 0 298.560 4.657 10 30 CJEERN CC[C@@H](C)c1ccccc1OCc1ccccc1C#N ZINC000021059208 171296210 /nfs/dbraw/zinc/29/62/10/171296210.db2.gz MKXZQORWQFJXEZ-CQSZACIVSA-N 0 0 265.356 4.651 10 30 CJEERN CC[C@H](C)c1ccccc1OCc1ccccc1C#N ZINC000021059212 171296546 /nfs/dbraw/zinc/29/65/46/171296546.db2.gz MKXZQORWQFJXEZ-AWEZNQCLSA-N 0 0 265.356 4.651 10 30 CJEERN C[C@@H](Nc1ccc(C#N)cc1)c1ccc2c(c1)CCCC2 ZINC000021060678 171296735 /nfs/dbraw/zinc/29/67/35/171296735.db2.gz OUPPAOSBPJBSLS-CQSZACIVSA-N 0 0 276.383 4.610 10 30 CJEERN C[C@H](Nc1ccc(C#N)cc1)c1ccc2c(c1)CCCC2 ZINC000021060680 171296781 /nfs/dbraw/zinc/29/67/81/171296781.db2.gz OUPPAOSBPJBSLS-AWEZNQCLSA-N 0 0 276.383 4.610 10 30 CJEERN N#Cc1ccc(Nc2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000021061299 171297141 /nfs/dbraw/zinc/29/71/41/171297141.db2.gz NCHAOSLUSZVTSD-UHFFFAOYSA-N 0 0 296.679 4.974 10 30 CJEERN CC(C)(C)[C@H]1CCCC[C@@H]1Nc1ccc(C#N)cc1 ZINC000021499688 171304359 /nfs/dbraw/zinc/30/43/59/171304359.db2.gz DBXHADWELHRMAU-HOTGVXAUSA-N 0 0 256.393 4.575 10 30 CJEERN CC(C)(C)[C@@H]1CCCC[C@H]1Nc1ccc(C#N)cc1 ZINC000021499690 171304501 /nfs/dbraw/zinc/30/45/01/171304501.db2.gz DBXHADWELHRMAU-HZPDHXFCSA-N 0 0 256.393 4.575 10 30 CJEERN CC(C)(C)[C@H]1CCCC[C@H]1Nc1ccc(C#N)cc1 ZINC000021499692 171304586 /nfs/dbraw/zinc/30/45/86/171304586.db2.gz DBXHADWELHRMAU-JKSUJKDBSA-N 0 0 256.393 4.575 10 30 CJEERN Cc1cc(Cl)cc(C)c1Oc1ccccc1C#N ZINC000021500405 171305105 /nfs/dbraw/zinc/30/51/05/171305105.db2.gz LIMOHLBCBZUDSL-UHFFFAOYSA-N 0 0 257.720 4.621 10 30 CJEERN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OCc1ccccc1C#N ZINC000021500677 171304865 /nfs/dbraw/zinc/30/48/65/171304865.db2.gz YQLOBKMKDWYJEC-JLSDUUJJSA-N 0 0 271.404 4.536 10 30 CJEERN CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OCc1ccccc1C#N ZINC000021500678 171304986 /nfs/dbraw/zinc/30/49/86/171304986.db2.gz YQLOBKMKDWYJEC-WBAXXEDZSA-N 0 0 271.404 4.536 10 30 CJEERN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCc1ccccc1C#N ZINC000021500680 171304937 /nfs/dbraw/zinc/30/49/37/171304937.db2.gz YQLOBKMKDWYJEC-OLMNPRSZSA-N 0 0 271.404 4.536 10 30 CJEERN CC(C)[C@H]1CC[C@H](C)C[C@@H]1OCc1ccccc1C#N ZINC000021500681 171304960 /nfs/dbraw/zinc/30/49/60/171304960.db2.gz YQLOBKMKDWYJEC-QGTPRVQTSA-N 0 0 271.404 4.536 10 30 CJEERN N#Cc1ccc(NC2CCC(c3ccccc3)CC2)cc1 ZINC000021500741 171305106 /nfs/dbraw/zinc/30/51/06/171305106.db2.gz OPNZMKIPKYCZOP-UHFFFAOYSA-N 0 0 276.383 4.697 10 30 CJEERN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OCc1ccc(C#N)cc1F ZINC000021502137 171305993 /nfs/dbraw/zinc/30/59/93/171305993.db2.gz JQGIHDZIGFUYBK-SKDZVZGDSA-N 0 0 289.394 4.675 10 30 CJEERN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCc1ccc(C#N)cc1F ZINC000021502139 171305939 /nfs/dbraw/zinc/30/59/39/171305939.db2.gz JQGIHDZIGFUYBK-QBIMZIAESA-N 0 0 289.394 4.675 10 30 CJEERN CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OCc1ccc(C#N)cc1F ZINC000021502141 171305842 /nfs/dbraw/zinc/30/58/42/171305842.db2.gz JQGIHDZIGFUYBK-OWQGQXMQSA-N 0 0 289.394 4.675 10 30 CJEERN CC(C)[C@H]1CC[C@H](C)C[C@@H]1OCc1ccc(C#N)cc1F ZINC000021502143 171305673 /nfs/dbraw/zinc/30/56/73/171305673.db2.gz JQGIHDZIGFUYBK-XCRHUMRWSA-N 0 0 289.394 4.675 10 30 CJEERN CC(C)(C)C1CCC(Nc2ccccc2C#N)CC1 ZINC000021504347 171307281 /nfs/dbraw/zinc/30/72/81/171307281.db2.gz GZHIYLWEQNSBNF-UHFFFAOYSA-N 0 0 256.393 4.575 10 30 CJEERN CC(C)c1ccc([C@@H](C)Nc2cccc(C#N)c2)cc1 ZINC000021506639 171307934 /nfs/dbraw/zinc/30/79/34/171307934.db2.gz ZJJGBCJDMYSZPB-CQSZACIVSA-N 0 0 264.372 4.855 10 30 CJEERN CC(C)c1ccc([C@H](C)Nc2cccc(C#N)c2)cc1 ZINC000021506640 171307946 /nfs/dbraw/zinc/30/79/46/171307946.db2.gz ZJJGBCJDMYSZPB-AWEZNQCLSA-N 0 0 264.372 4.855 10 30 CJEERN N#Cc1ccccc1Nc1cccc(Cl)c1Cl ZINC000021506711 171307981 /nfs/dbraw/zinc/30/79/81/171307981.db2.gz OLIGOFLDYYKCEK-UHFFFAOYSA-N 0 0 263.127 4.609 10 30 CJEERN CC[C@@H](C)c1ccccc1OCc1ccc(C#N)cc1F ZINC000021508727 171309219 /nfs/dbraw/zinc/30/92/19/171309219.db2.gz XENMJIAVBIBLRH-CYBMUJFWSA-N 0 0 283.346 4.790 10 30 CJEERN CC[C@H](C)c1ccccc1OCc1ccc(C#N)cc1F ZINC000021508729 171309395 /nfs/dbraw/zinc/30/93/95/171309395.db2.gz XENMJIAVBIBLRH-ZDUSSCGKSA-N 0 0 283.346 4.790 10 30 CJEERN CC(C)C[C@@H](Nc1cccc(C#N)c1)c1ccccc1 ZINC000021511040 171310089 /nfs/dbraw/zinc/31/00/89/171310089.db2.gz DESXNKHBTVSOEQ-GOSISDBHSA-N 0 0 264.372 4.758 10 30 CJEERN CC(C)C[C@H](Nc1cccc(C#N)c1)c1ccccc1 ZINC000021511042 171310254 /nfs/dbraw/zinc/31/02/54/171310254.db2.gz DESXNKHBTVSOEQ-SFHVURJKSA-N 0 0 264.372 4.758 10 30 CJEERN CC(C)c1ccc(SCc2ccc(C#N)cc2)cc1 ZINC000021512884 171311108 /nfs/dbraw/zinc/31/11/08/171311108.db2.gz ZBTLFOZUHJODKA-UHFFFAOYSA-N 0 0 267.397 4.974 10 30 CJEERN C#Cc1cccc(N[C@H](C)c2ccc3ccccc3c2)c1 ZINC000021513053 171311383 /nfs/dbraw/zinc/31/13/83/171311383.db2.gz AJKJMNVBRDJTLV-OAHLLOKOSA-N 0 0 271.363 4.994 10 30 CJEERN C#Cc1cccc(N[C@@H](C)c2ccc3ccccc3c2)c1 ZINC000021513054 171311445 /nfs/dbraw/zinc/31/14/45/171311445.db2.gz AJKJMNVBRDJTLV-HNNXBMFYSA-N 0 0 271.363 4.994 10 30 CJEERN CCc1ccc(Oc2cc(C#N)ccn2)c(C(C)(C)C)c1 ZINC000021513131 171311456 /nfs/dbraw/zinc/31/14/56/171311456.db2.gz ONOXKBHFAPVPLE-UHFFFAOYSA-N 0 0 280.371 4.605 10 30 CJEERN CC[C@@H](C)c1ccccc1OCc1cc(C#N)ccc1F ZINC000021513293 171311541 /nfs/dbraw/zinc/31/15/41/171311541.db2.gz GXIRSGJXMRKNAF-CYBMUJFWSA-N 0 0 283.346 4.790 10 30 CJEERN CC[C@H](C)c1ccccc1OCc1cc(C#N)ccc1F ZINC000021513294 171311310 /nfs/dbraw/zinc/31/13/10/171311310.db2.gz GXIRSGJXMRKNAF-ZDUSSCGKSA-N 0 0 283.346 4.790 10 30 CJEERN CC(C)(C)c1ccc(OCCCC#N)c(C(C)(C)C)c1 ZINC000021513425 171311329 /nfs/dbraw/zinc/31/13/29/171311329.db2.gz BMQJSEIEFLZHPY-UHFFFAOYSA-N 0 0 273.420 4.964 10 30 CJEERN CCCOc1ccc([C@@H](C)Nc2ccc(C#N)cc2)cc1 ZINC000021517299 262387915 /nfs/dbraw/zinc/38/79/15/262387915.db2.gz XSIYJBCFRBGPSM-CQSZACIVSA-N 0 0 280.371 4.520 10 30 CJEERN CCCOc1ccc([C@H](C)Nc2ccc(C#N)cc2)cc1 ZINC000021517300 171313641 /nfs/dbraw/zinc/31/36/41/171313641.db2.gz XSIYJBCFRBGPSM-AWEZNQCLSA-N 0 0 280.371 4.520 10 30 CJEERN C[C@H](Nc1ccccc1C#N)c1ccc2ccccc2c1 ZINC000021517657 171314004 /nfs/dbraw/zinc/31/40/04/171314004.db2.gz ZDKWTYCREBJPRA-AWEZNQCLSA-N 0 0 272.351 4.885 10 30 CJEERN Cc1cc(C)c([C@@H](C)Nc2ccc(C#N)cc2)c(C)c1 ZINC000021518014 171313977 /nfs/dbraw/zinc/31/39/77/171313977.db2.gz TVLODKWBQXJQJG-OAHLLOKOSA-N 0 0 264.372 4.657 10 30 CJEERN Cc1cc(C)c([C@H](C)Nc2ccc(C#N)cc2)c(C)c1 ZINC000021518015 171314035 /nfs/dbraw/zinc/31/40/35/171314035.db2.gz TVLODKWBQXJQJG-HNNXBMFYSA-N 0 0 264.372 4.657 10 30 CJEERN Cc1ccc(Cl)c(Nc2ccc(C#N)cc2)c1Cl ZINC000021518495 171314665 /nfs/dbraw/zinc/31/46/65/171314665.db2.gz WZPRJKRUHLJHRZ-UHFFFAOYSA-N 0 0 277.154 4.917 10 30 CJEERN CCc1ccc(Oc2ncccc2C#N)c(C(C)(C)C)c1 ZINC000021518776 171314911 /nfs/dbraw/zinc/31/49/11/171314911.db2.gz QZIMZKRYNYIEEK-UHFFFAOYSA-N 0 0 280.371 4.605 10 30 CJEERN C[C@@H](Nc1ccccc1C#N)c1cccc2ccccc21 ZINC000021519187 171315205 /nfs/dbraw/zinc/31/52/05/171315205.db2.gz QTMRCIZJPOAPPX-CQSZACIVSA-N 0 0 272.351 4.885 10 30 CJEERN C[C@H](Nc1ccccc1C#N)c1cccc2ccccc21 ZINC000021519188 171315237 /nfs/dbraw/zinc/31/52/37/171315237.db2.gz QTMRCIZJPOAPPX-AWEZNQCLSA-N 0 0 272.351 4.885 10 30 CJEERN Cc1cc(Cl)cc(C)c1OCc1ccc(C#N)cc1F ZINC000021519634 171315332 /nfs/dbraw/zinc/31/53/32/171315332.db2.gz SHOBUJKXAZMNNP-UHFFFAOYSA-N 0 0 289.737 4.547 10 30 CJEERN C#Cc1cccc(N[C@H](C)c2ccccc2C(F)(F)F)c1 ZINC000021520410 171315475 /nfs/dbraw/zinc/31/54/75/171315475.db2.gz YBNOATAEJRIUIV-GFCCVEGCSA-N 0 0 289.300 4.860 10 30 CJEERN C#Cc1cccc(N[C@@H](C)c2ccccc2C(F)(F)F)c1 ZINC000021520411 171315415 /nfs/dbraw/zinc/31/54/15/171315415.db2.gz YBNOATAEJRIUIV-LBPRGKRZSA-N 0 0 289.300 4.860 10 30 CJEERN CC(C)(C)C1CCC(Nc2ccc(C#N)cc2)CC1 ZINC000021520493 171315670 /nfs/dbraw/zinc/31/56/70/171315670.db2.gz VPTHUYZAYBRKPD-UHFFFAOYSA-N 0 0 256.393 4.575 10 30 CJEERN Cc1cc(Oc2ccccc2C#N)ccc1C(C)C ZINC000021786761 171322385 /nfs/dbraw/zinc/32/23/85/171322385.db2.gz DOUXGMWMUZQFAP-UHFFFAOYSA-N 0 0 251.329 4.782 10 30 CJEERN N#Cc1ccc(Nc2cc(Cl)cc(Cl)c2)cc1 ZINC000021790233 171323319 /nfs/dbraw/zinc/32/33/19/171323319.db2.gz KYGFNNBEFFANEI-UHFFFAOYSA-N 0 0 263.127 4.609 10 30 CJEERN CC(C)(C)c1ccc(Nc2ccc(C#N)cc2)cc1 ZINC000021791534 171324226 /nfs/dbraw/zinc/32/42/26/171324226.db2.gz RZQDFOGSNUMIDM-UHFFFAOYSA-N 0 0 250.345 4.599 10 30 CJEERN CCC[C@@H](Nc1cccc(C#N)c1)c1ccccc1 ZINC000021794522 171324690 /nfs/dbraw/zinc/32/46/90/171324690.db2.gz PXQLARKAGJUWJW-QGZVFWFLSA-N 0 0 250.345 4.512 10 30 CJEERN CCC[C@H](Nc1cccc(C#N)c1)c1ccccc1 ZINC000021794526 171324471 /nfs/dbraw/zinc/32/44/71/171324471.db2.gz PXQLARKAGJUWJW-KRWDZBQOSA-N 0 0 250.345 4.512 10 30 CJEERN Cc1cc(Cl)cc(C)c1OCc1cc(C#N)ccc1F ZINC000021794893 171324511 /nfs/dbraw/zinc/32/45/11/171324511.db2.gz XAMUHHUZDFSPKJ-UHFFFAOYSA-N 0 0 289.737 4.547 10 30 CJEERN CCN(c1ccc(C#N)cc1)c1cccc2ccccc21 ZINC000021795265 171324478 /nfs/dbraw/zinc/32/44/78/171324478.db2.gz COWYZMPDSRBLNJ-UHFFFAOYSA-N 0 0 272.351 4.869 10 30 CJEERN CC[C@@H](C)c1ccccc1OCc1ccc(C#N)cc1 ZINC000021797824 171325024 /nfs/dbraw/zinc/32/50/24/171325024.db2.gz GXBSLQFNGOPZIQ-CQSZACIVSA-N 0 0 265.356 4.651 10 30 CJEERN CC[C@H](C)c1ccccc1OCc1ccc(C#N)cc1 ZINC000021797828 171325015 /nfs/dbraw/zinc/32/50/15/171325015.db2.gz GXBSLQFNGOPZIQ-AWEZNQCLSA-N 0 0 265.356 4.651 10 30 CJEERN Fc1ccc(C(CCCS)c2ccc(F)cc2)cc1 ZINC000021798070 171325312 /nfs/dbraw/zinc/32/53/12/171325312.db2.gz NFPDEYNGTMWYOB-UHFFFAOYSA-N 0 0 278.367 4.807 10 30 CJEERN Cc1cc(OCc2ccc(C#N)cc2F)ccc1C(C)C ZINC000021804559 171326768 /nfs/dbraw/zinc/32/67/68/171326768.db2.gz QKJWMNUSUSCXHM-UHFFFAOYSA-N 0 0 283.346 4.708 10 30 CJEERN N#Cc1ccccc1Nc1cc(Cl)cc(Cl)c1 ZINC000021804736 171326968 /nfs/dbraw/zinc/32/69/68/171326968.db2.gz PCMUWBZNDTXBRW-UHFFFAOYSA-N 0 0 263.127 4.609 10 30 CJEERN CCC[C@@H](Nc1ccccc1C#N)c1ccccc1 ZINC000021806500 171327794 /nfs/dbraw/zinc/32/77/94/171327794.db2.gz AKIQSCBZNJWVEM-MRXNPFEDSA-N 0 0 250.345 4.512 10 30 CJEERN CCC[C@H](Nc1ccccc1C#N)c1ccccc1 ZINC000021806502 171327787 /nfs/dbraw/zinc/32/77/87/171327787.db2.gz AKIQSCBZNJWVEM-INIZCTEOSA-N 0 0 250.345 4.512 10 30 CJEERN C[C@@H](Nc1ccccc1C#N)C12CC3CC(CC(C3)C1)C2 ZINC000021809193 171328688 /nfs/dbraw/zinc/32/86/88/171328688.db2.gz WXNLJTCESSZZKR-PGBRGIIUSA-N 0 0 280.415 4.575 10 30 CJEERN C[C@H](Nc1ccccc1C#N)C12CC3CC(CC(C3)C1)C2 ZINC000021809196 171328510 /nfs/dbraw/zinc/32/85/10/171328510.db2.gz WXNLJTCESSZZKR-IWUURBKTSA-N 0 0 280.415 4.575 10 30 CJEERN CC/C(=N\O)c1ccc(OCc2ccc(Cl)s2)cc1 ZINC000021810886 171328776 /nfs/dbraw/zinc/32/87/76/171328776.db2.gz FJPILLFOIXVLSF-DTQAZKPQSA-N 0 0 295.791 4.569 10 30 CJEERN C#Cc1cccc(N[C@H]2CCCC[C@H]2C(C)(C)C)c1 ZINC000021812385 171329796 /nfs/dbraw/zinc/32/97/96/171329796.db2.gz DFRSMLTZOHJRLF-SJORKVTESA-N 0 0 255.405 4.685 10 30 CJEERN C#Cc1cccc(N[C@H]2CCCC[C@@H]2C(C)(C)C)c1 ZINC000021812386 171329628 /nfs/dbraw/zinc/32/96/28/171329628.db2.gz DFRSMLTZOHJRLF-IRXDYDNUSA-N 0 0 255.405 4.685 10 30 CJEERN C#Cc1cccc(N[C@@H]2CCCC[C@H]2C(C)(C)C)c1 ZINC000021812387 171329716 /nfs/dbraw/zinc/32/97/16/171329716.db2.gz DFRSMLTZOHJRLF-IAGOWNOFSA-N 0 0 255.405 4.685 10 30 CJEERN C#Cc1cccc(N[C@@H]2CCCC[C@@H]2C(C)(C)C)c1 ZINC000021812388 171329778 /nfs/dbraw/zinc/32/97/78/171329778.db2.gz DFRSMLTZOHJRLF-DLBZAZTESA-N 0 0 255.405 4.685 10 30 CJEERN C#Cc1cccc(N[C@H](C)c2ccc(C(C)C)cc2)c1 ZINC000021813304 171330441 /nfs/dbraw/zinc/33/04/41/171330441.db2.gz XKIXKOFMKZDOOF-OAHLLOKOSA-N 0 0 263.384 4.964 10 30 CJEERN C#Cc1cccc(N[C@@H](C)c2ccc(C(C)C)cc2)c1 ZINC000021813305 171330677 /nfs/dbraw/zinc/33/06/77/171330677.db2.gz XKIXKOFMKZDOOF-HNNXBMFYSA-N 0 0 263.384 4.964 10 30 CJEERN CC(C)Cc1ccc([C@@H](C)Nc2ccc(C#N)cc2)cc1 ZINC000021813409 171330534 /nfs/dbraw/zinc/33/05/34/171330534.db2.gz KMJDFSPDWQUDKI-OAHLLOKOSA-N 0 0 278.399 4.930 10 30 CJEERN CC(C)Cc1ccc([C@H](C)Nc2ccc(C#N)cc2)cc1 ZINC000021813410 171330726 /nfs/dbraw/zinc/33/07/26/171330726.db2.gz KMJDFSPDWQUDKI-HNNXBMFYSA-N 0 0 278.399 4.930 10 30 CJEERN N#Cc1ccccc1Nc1ccc(Cl)cc1Cl ZINC000021813623 171331050 /nfs/dbraw/zinc/33/10/50/171331050.db2.gz CZGQHTGFSBISKI-UHFFFAOYSA-N 0 0 263.127 4.609 10 30 CJEERN Cc1ccc(C(C)C)c(Oc2ccccc2C#N)c1 ZINC000021814481 171331741 /nfs/dbraw/zinc/33/17/41/171331741.db2.gz MFEHKMCHRPQQCS-UHFFFAOYSA-N 0 0 251.329 4.782 10 30 CJEERN Cc1cc(Cl)cc(C)c1Oc1ccc(C#N)cc1 ZINC000021815623 171332208 /nfs/dbraw/zinc/33/22/08/171332208.db2.gz SCXUKCWMUNCIQV-UHFFFAOYSA-N 0 0 257.720 4.621 10 30 CJEERN N#Cc1ccc(Oc2cccc(Cl)c2Cl)cc1 ZINC000021818402 171333646 /nfs/dbraw/zinc/33/36/46/171333646.db2.gz OUTLMEHCOKMYKQ-UHFFFAOYSA-N 0 0 264.111 4.657 10 30 CJEERN CCCCc1ccc(NCc2ccc(C#N)cc2)cc1 ZINC000021819555 171334022 /nfs/dbraw/zinc/33/40/22/171334022.db2.gz KTAOCOLHDCSODA-UHFFFAOYSA-N 0 0 264.372 4.513 10 30 CJEERN CCC(C)(C)c1ccc(OCC#N)c(C(C)(C)CC)c1 ZINC000022146115 171356690 /nfs/dbraw/zinc/35/66/90/171356690.db2.gz INDKFWDYIOVJGL-UHFFFAOYSA-N 0 0 273.420 4.964 10 30 CJEERN C#Cc1cccc(NCc2ccc(Cl)cc2Cl)c1 ZINC000022151170 171358678 /nfs/dbraw/zinc/35/86/78/171358678.db2.gz BAPGUBGPILTTBG-UHFFFAOYSA-N 0 0 276.166 4.587 10 30 CJEERN CC(C)(C)c1ccccc1Oc1ccccc1C#N ZINC000022152821 171360194 /nfs/dbraw/zinc/36/01/94/171360194.db2.gz WTQBLQXJLIRFON-UHFFFAOYSA-N 0 0 251.329 4.648 10 30 CJEERN C#Cc1cccc(N[C@H]2C[C@H](C)CC[C@@H]2C(C)C)c1 ZINC000022153256 171360266 /nfs/dbraw/zinc/36/02/66/171360266.db2.gz FDECSADLWYHCJI-OLMNPRSZSA-N 0 0 255.405 4.541 10 30 CJEERN C#Cc1cccc(N[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c1 ZINC000022153260 171359899 /nfs/dbraw/zinc/35/98/99/171359899.db2.gz FDECSADLWYHCJI-QGTPRVQTSA-N 0 0 255.405 4.541 10 30 CJEERN CC(C)c1ccc(Sc2ccccc2C#N)cc1 ZINC000022154279 171361330 /nfs/dbraw/zinc/36/13/30/171361330.db2.gz YRJSZCKAJHMZAN-UHFFFAOYSA-N 0 0 253.370 4.833 10 30 CJEERN C=C1C(=O)c2ccccc2O[C@@H]1c1ccc2ccccc2c1 ZINC000026011815 171470714 /nfs/dbraw/zinc/47/07/14/171470714.db2.gz HYUDDGBINZIXFP-FQEVSTJZSA-N 0 0 286.330 4.712 10 30 CJEERN C=C1C(=O)c2ccccc2O[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000026016997 171471054 /nfs/dbraw/zinc/47/10/54/171471054.db2.gz BYNCMDDATMXJLE-IBGZPJMESA-N 0 0 292.378 4.857 10 30 CJEERN Cc1ccc([C@H](C#N)c2cc(C)nc3ccccc32)cc1 ZINC000026440621 171484127 /nfs/dbraw/zinc/48/41/27/171484127.db2.gz PXEBYUDCJTZCCG-SFHVURJKSA-N 0 0 272.351 4.507 10 30 CJEERN CC#CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)C ZINC000029315715 171593160 /nfs/dbraw/zinc/59/31/60/171593160.db2.gz ZSCQKDZKXCGXKL-OKKWZALZSA-N 0 0 290.447 4.908 10 30 CJEERN C=C(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)OCC ZINC000029317521 171593300 /nfs/dbraw/zinc/59/33/00/171593300.db2.gz GPSDNGXXCUSMDH-OJROSNHMSA-N 0 0 264.409 4.825 10 30 CJEERN C=CCOc1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000029335229 171594521 /nfs/dbraw/zinc/59/45/21/171594521.db2.gz IMMBKXVEBBVPGG-UHFFFAOYSA-N 0 0 260.720 4.697 10 30 CJEERN C=C1CC[C@H]2[C@@H]3C=Cc4cc(O)ccc4[C@H]3CC[C@]12C ZINC000029399085 171597023 /nfs/dbraw/zinc/59/70/23/171597023.db2.gz QXAQEOWEEQDFBE-AKHDSKFASA-N 0 0 266.384 4.885 10 30 CJEERN N#Cc1cccc(COc2ccc(-c3ccccc3)cc2)c1 ZINC000031944143 171666209 /nfs/dbraw/zinc/66/62/09/171666209.db2.gz QBWSEMLZLBMDRO-UHFFFAOYSA-N 0 0 285.346 4.804 10 30 CJEERN CC(C)c1ccc(C(=O)/C=C/c2ccccc2)cc1 ZINC000032105398 171697538 /nfs/dbraw/zinc/69/75/38/171697538.db2.gz XAEZVEWROSABKH-MDWZMJQESA-N 0 0 250.341 4.706 10 30 CJEERN CCOc1ccc(C(=O)/C=C\c2ccc(Cl)cc2)cc1 ZINC000033410623 171790915 /nfs/dbraw/zinc/79/09/15/171790915.db2.gz BHSGVFFDBSTANJ-XGICHPGQSA-N 0 0 286.758 4.635 10 30 CJEERN CCOc1ccc(C(=O)/C=C\c2ccccc2Cl)cc1 ZINC000033410633 520871491 /nfs/dbraw/zinc/87/14/91/520871491.db2.gz PVTNCYUAMWLWKI-XFXZXTDPSA-N 0 0 286.758 4.635 10 30 CJEERN O=C(/C=C\c1ccco1)c1ccc(-c2ccccc2)cc1 ZINC000033517491 171811297 /nfs/dbraw/zinc/81/12/97/171811297.db2.gz GYQWBOPWQQNAIH-SEYXRHQNSA-N 0 0 274.319 4.843 10 30 CJEERN Cc1cc(C)c(C(=O)/C=C\c2ccccc2)cc1C ZINC000033684392 171817963 /nfs/dbraw/zinc/81/79/63/171817963.db2.gz ADISCMQRABRCOV-KTKRTIGZSA-N 0 0 250.341 4.508 10 30 CJEERN Cc1ccc(/C=C\C(=O)/C=C\c2ccc(Cl)cc2)cc1 ZINC000033779300 171820597 /nfs/dbraw/zinc/82/05/97/171820597.db2.gz ANGSKDFFJBIPJD-JMVBYTIWSA-N 0 0 282.770 4.944 10 30 CJEERN C#CCOC(=O)/C=C(C)\C=C\C[C@H](C)CCCC(C)C ZINC000033980023 171828379 /nfs/dbraw/zinc/82/83/79/171828379.db2.gz FZRBKIRIBLNOAM-PMHMLJHRSA-N 0 0 276.420 4.518 10 30 CJEERN C=C[C@@H](OCc1ccccc1)[C@@H](C=C)OCc1ccccc1 ZINC000034442576 527443436 /nfs/dbraw/zinc/44/34/36/527443436.db2.gz SIDNFRGHUJGCFX-WOJBJXKFSA-N 0 0 294.394 4.529 10 30 in-vitro CJEERN CCc1nc(SC/C=C\c2ccccc2)c(C#N)cc1C ZINC000034829436 171880283 /nfs/dbraw/zinc/88/02/83/171880283.db2.gz QLFNBCAYBDPQQN-YFHOEESVSA-N 0 0 294.423 4.630 10 30 CJEERN CCCC(C#N)(CCC)c1ccccc1Br ZINC000034875839 171890152 /nfs/dbraw/zinc/89/01/52/171890152.db2.gz KAHKUUUEJHFJLI-UHFFFAOYSA-N 0 0 280.209 4.811 10 30 CJEERN CC[C@H](C)c1ccc(NCc2ccc(C#N)cc2)cc1 ZINC000035018707 171936903 /nfs/dbraw/zinc/93/69/03/171936903.db2.gz UUKPDEAQWPRENG-AWEZNQCLSA-N 0 0 264.372 4.684 10 30 CJEERN CC[C@@H](C)c1ccc(NCc2cccc(C#N)c2)cc1 ZINC000035041065 171946175 /nfs/dbraw/zinc/94/61/75/171946175.db2.gz RBTBYOFCGNZWGU-CQSZACIVSA-N 0 0 264.372 4.684 10 30 CJEERN N#Cc1cc(NCc2cccc3ccccc32)ccc1Cl ZINC000035052306 171953344 /nfs/dbraw/zinc/95/33/44/171953344.db2.gz BKULKABYBJJPMB-UHFFFAOYSA-N 0 0 292.769 4.977 10 30 CJEERN CSc1cc(C)c2sc(-c3ccccc3)nc2c1C#N ZINC000035067007 171964922 /nfs/dbraw/zinc/96/49/22/171964922.db2.gz PTPZZWKLRDWAQX-UHFFFAOYSA-N 0 0 296.420 4.865 10 30 CJEERN C[C@H](Nc1cccc(F)c1C#N)c1ccc(Cl)cc1 ZINC000035134997 172001723 /nfs/dbraw/zinc/00/17/23/172001723.db2.gz IIMBUVUMDNZGIX-JTQLQIEISA-N 0 0 274.726 4.524 10 30 CJEERN C[C@@H](Nc1cccc(F)c1C#N)c1ccc(Cl)cc1 ZINC000035134998 172001770 /nfs/dbraw/zinc/00/17/70/172001770.db2.gz IIMBUVUMDNZGIX-SNVBAGLBSA-N 0 0 274.726 4.524 10 30 CJEERN CC(C)C[C@H](Nc1cccc(F)c1C#N)c1ccccc1 ZINC000035135151 172002034 /nfs/dbraw/zinc/00/20/34/172002034.db2.gz VUZNTJIGWZYQPZ-SFHVURJKSA-N 0 0 282.362 4.897 10 30 CJEERN CC(C)C[C@@H](Nc1cccc(F)c1C#N)c1ccccc1 ZINC000035135152 172002316 /nfs/dbraw/zinc/00/23/16/172002316.db2.gz VUZNTJIGWZYQPZ-GOSISDBHSA-N 0 0 282.362 4.897 10 30 CJEERN CC(C)c1ccc([C@@H](C)Nc2cccc(F)c2C#N)cc1 ZINC000035149472 172011329 /nfs/dbraw/zinc/01/13/29/172011329.db2.gz XLMXQXIOVCUNQK-CYBMUJFWSA-N 0 0 282.362 4.994 10 30 CJEERN CC(C)c1ccc([C@H](C)Nc2cccc(F)c2C#N)cc1 ZINC000035149473 172011330 /nfs/dbraw/zinc/01/13/30/172011330.db2.gz XLMXQXIOVCUNQK-ZDUSSCGKSA-N 0 0 282.362 4.994 10 30 CJEERN CC[C@H](Nc1cccc(F)c1C#N)c1ccc(Cl)cc1 ZINC000035149792 172012322 /nfs/dbraw/zinc/01/23/22/172012322.db2.gz DUGUFNMTPPBBEK-HNNXBMFYSA-N 0 0 288.753 4.914 10 30 CJEERN CC[C@@H](Nc1cccc(F)c1C#N)c1ccc(Cl)cc1 ZINC000035149793 172012293 /nfs/dbraw/zinc/01/22/93/172012293.db2.gz DUGUFNMTPPBBEK-OAHLLOKOSA-N 0 0 288.753 4.914 10 30 CJEERN N#Cc1ccc(COc2cc(Cl)cc(Cl)c2)c(F)c1 ZINC000035175863 172028564 /nfs/dbraw/zinc/02/85/64/172028564.db2.gz RHUJBBYPLDACGZ-UHFFFAOYSA-N 0 0 296.128 4.583 10 30 CJEERN N#Cc1ccc(F)c(COc2cc(Cl)cc(Cl)c2)c1 ZINC000035220415 172061831 /nfs/dbraw/zinc/06/18/31/172061831.db2.gz ZYDUFXVXUSKTJS-UHFFFAOYSA-N 0 0 296.128 4.583 10 30 CJEERN CC(C)c1ccc(CNc2ccc(Cl)c(C#N)c2)cc1 ZINC000035224480 172068899 /nfs/dbraw/zinc/06/88/99/172068899.db2.gz WIBJKUYISHPYTC-UHFFFAOYSA-N 0 0 284.790 4.947 10 30 CJEERN N#Cc1cc(NCc2ccc3ccccc3c2)ccc1Cl ZINC000035224493 172068811 /nfs/dbraw/zinc/06/88/11/172068811.db2.gz BWXVTHJZRYUIHF-UHFFFAOYSA-N 0 0 292.769 4.977 10 30 CJEERN C[C@H](Nc1ccc(Cl)c(C#N)c1)c1ccc(F)cc1 ZINC000035224510 172068460 /nfs/dbraw/zinc/06/84/60/172068460.db2.gz MQYSBRNAVCYNRC-JTQLQIEISA-N 0 0 274.726 4.524 10 30 CJEERN C[C@@H](Nc1ccc(Cl)c(C#N)c1)c1ccc(F)cc1 ZINC000035224512 172068797 /nfs/dbraw/zinc/06/87/97/172068797.db2.gz MQYSBRNAVCYNRC-SNVBAGLBSA-N 0 0 274.726 4.524 10 30 CJEERN C/C(=C/c1ccccc1)C(=O)/C(C)=C\c1ccccc1 ZINC000035228319 172069977 /nfs/dbraw/zinc/06/99/77/172069977.db2.gz QEJFSWMOGORAHD-VMNXYWKNSA-N 0 0 262.352 4.763 10 30 CJEERN C[C@H](Nc1cccc(F)c1C#N)c1ccc(Cl)s1 ZINC000035237048 172075490 /nfs/dbraw/zinc/07/54/90/172075490.db2.gz AUMMHCFEWIRCML-QMMMGPOBSA-N 0 0 280.755 4.585 10 30 CJEERN C[C@@H](Nc1cccc(F)c1C#N)c1ccc(Cl)s1 ZINC000035237049 172075294 /nfs/dbraw/zinc/07/52/94/172075294.db2.gz AUMMHCFEWIRCML-MRVPVSSYSA-N 0 0 280.755 4.585 10 30 CJEERN N#Cc1ccccc1Oc1cc(Cl)cc(Cl)c1 ZINC000035249032 172079664 /nfs/dbraw/zinc/07/96/64/172079664.db2.gz HPRHIDAHVMSRBD-UHFFFAOYSA-N 0 0 264.111 4.657 10 30 CJEERN C#Cc1cccc(N[C@@H](C)c2ccc(Cl)s2)c1 ZINC000035285601 172104043 /nfs/dbraw/zinc/10/40/43/172104043.db2.gz SPLRETAREKCOFJ-JTQLQIEISA-N 0 0 261.777 4.556 10 30 CJEERN C#Cc1cccc(N[C@H](C)c2ccc(Cl)s2)c1 ZINC000035285602 172104052 /nfs/dbraw/zinc/10/40/52/172104052.db2.gz SPLRETAREKCOFJ-SNVBAGLBSA-N 0 0 261.777 4.556 10 30 CJEERN N#Cc1ccc(Sc2cc(Cl)ccc2Cl)c(N)c1 ZINC000035675111 172345382 /nfs/dbraw/zinc/34/53/82/172345382.db2.gz AHWUPGQWMPHXED-UHFFFAOYSA-N 0 0 295.194 4.598 10 30 CJEERN N#C[C@H]1CCCCC[C@H]1Sc1cc(F)ccc1F ZINC000035676272 172346664 /nfs/dbraw/zinc/34/66/64/172346664.db2.gz OFQLRQMKAWRXJN-ZWNOBZJWSA-N 0 0 267.344 4.529 10 30 CJEERN N#C[C@H]1CCCCC[C@@H]1Sc1cc(F)ccc1F ZINC000035676273 172346683 /nfs/dbraw/zinc/34/66/83/172346683.db2.gz OFQLRQMKAWRXJN-MFKMUULPSA-N 0 0 267.344 4.529 10 30 CJEERN N#C[C@@H]1CCCCC[C@H]1Sc1cc(F)ccc1F ZINC000035676274 172346460 /nfs/dbraw/zinc/34/64/60/172346460.db2.gz OFQLRQMKAWRXJN-GXFFZTMASA-N 0 0 267.344 4.529 10 30 CJEERN N#C[C@@H]1CCCCC[C@@H]1Sc1cc(F)ccc1F ZINC000035676275 172346727 /nfs/dbraw/zinc/34/67/27/172346727.db2.gz OFQLRQMKAWRXJN-GWCFXTLKSA-N 0 0 267.344 4.529 10 30 CJEERN N#C[C@H]1CCC[C@H]1Sc1ccc2ccccc2c1 ZINC000035676474 172347563 /nfs/dbraw/zinc/34/75/63/172347563.db2.gz HJQXBUZYQUVCNA-GDBMZVCRSA-N 0 0 253.370 4.624 10 30 CJEERN N#C[C@H]1CCC[C@@H]1Sc1ccc2ccccc2c1 ZINC000035676475 172347111 /nfs/dbraw/zinc/34/71/11/172347111.db2.gz HJQXBUZYQUVCNA-ZBFHGGJFSA-N 0 0 253.370 4.624 10 30 CJEERN N#C[C@@H]1CCC[C@H]1Sc1ccc2ccccc2c1 ZINC000035676476 172347156 /nfs/dbraw/zinc/34/71/56/172347156.db2.gz HJQXBUZYQUVCNA-GOEBONIOSA-N 0 0 253.370 4.624 10 30 CJEERN N#C[C@@H]1CCC[C@@H]1Sc1ccc2ccccc2c1 ZINC000035676477 172347533 /nfs/dbraw/zinc/34/75/33/172347533.db2.gz HJQXBUZYQUVCNA-HOCLYGCPSA-N 0 0 253.370 4.624 10 30 CJEERN C[C@H](Nc1ccc(C(F)(F)F)cc1C#N)c1cccs1 ZINC000035736858 172389673 /nfs/dbraw/zinc/38/96/73/172389673.db2.gz SQJKIEKFNGULKH-VIFPVBQESA-N 0 0 296.317 4.812 10 30 CJEERN C[C@@H](Nc1ccc(C(F)(F)F)cc1C#N)c1cccs1 ZINC000035736859 172389943 /nfs/dbraw/zinc/38/99/43/172389943.db2.gz SQJKIEKFNGULKH-SECBINFHSA-N 0 0 296.317 4.812 10 30 CJEERN C[C@H](Nc1ccc(C#N)c(C(F)(F)F)c1)c1cccs1 ZINC000035736860 172389666 /nfs/dbraw/zinc/38/96/66/172389666.db2.gz VKUROSLSPQCEEV-VIFPVBQESA-N 0 0 296.317 4.812 10 30 CJEERN C[C@@H](Nc1ccc(C#N)c(C(F)(F)F)c1)c1cccs1 ZINC000035736861 172389690 /nfs/dbraw/zinc/38/96/90/172389690.db2.gz VKUROSLSPQCEEV-SECBINFHSA-N 0 0 296.317 4.812 10 30 CJEERN Cc1ccc(C)c(Oc2ccc(C#N)c(Cl)c2)c1 ZINC000035855903 172423621 /nfs/dbraw/zinc/42/36/21/172423621.db2.gz WWGCTAGCCHPCAT-UHFFFAOYSA-N 0 0 257.720 4.621 10 30 CJEERN CCC[C@H]1CCCCN1c1ccc(C#N)c(C(F)(F)F)c1 ZINC000035929088 134805420 /nfs/dbraw/zinc/80/54/20/134805420.db2.gz UZBAPXYDHPLVRO-ZDUSSCGKSA-N 0 0 296.336 4.736 10 30 CJEERN C[C@H](Nc1cccc(F)c1C#N)c1ccc(F)c(Cl)c1 ZINC000036138496 330249681 /nfs/dbraw/zinc/24/96/81/330249681.db2.gz DCNLAARIXKRXGK-VIFPVBQESA-N 0 0 292.716 4.663 10 30 CJEERN C[C@@H](Nc1cccc(F)c1C#N)c1ccc(F)c(Cl)c1 ZINC000036138497 330249603 /nfs/dbraw/zinc/24/96/03/330249603.db2.gz DCNLAARIXKRXGK-SECBINFHSA-N 0 0 292.716 4.663 10 30 CJEERN CCCCS[C@@H]1C[C@@H](C(C)(C)C)CC[C@@H]1C#N ZINC000036333126 172617233 /nfs/dbraw/zinc/61/72/33/172617233.db2.gz OVXNSZSAOGROMU-HZSPNIEDSA-N 0 0 253.455 4.874 10 30 CJEERN CC1(C)CC(=O)C=C(c2ccc3ccccc3c2)C1 ZINC000036389291 172629261 /nfs/dbraw/zinc/62/92/61/172629261.db2.gz WRCBHELGDYUGTA-UHFFFAOYSA-N 0 0 250.341 4.612 10 30 CJEERN CCc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1 ZINC000036669428 172647574 /nfs/dbraw/zinc/64/75/74/172647574.db2.gz BUQGJALCBYKRRC-UHFFFAOYSA-N 0 0 291.272 4.932 10 30 CJEERN Cc1cc(Oc2ccccc2C#N)cc(C)c1Cl ZINC000036683323 172654283 /nfs/dbraw/zinc/65/42/83/172654283.db2.gz QEBNVLSHLJHISW-UHFFFAOYSA-N 0 0 257.720 4.621 10 30 CJEERN N#Cc1ccc(Nc2cc(Cl)ccc2Cl)c(F)c1 ZINC000036886445 172781738 /nfs/dbraw/zinc/78/17/38/172781738.db2.gz FMBIYACMUWMGNA-UHFFFAOYSA-N 0 0 281.117 4.748 10 30 CJEERN Cc1cccc(C(C)C)c1Nc1ccc(C#N)cc1F ZINC000036886509 172782468 /nfs/dbraw/zinc/78/24/68/172782468.db2.gz APWPWARIYKDTEF-UHFFFAOYSA-N 0 0 268.335 4.873 10 30 CJEERN N#Cc1ccc(Oc2ccccc2C(F)(F)F)c(F)c1 ZINC000036886823 172781844 /nfs/dbraw/zinc/78/18/44/172781844.db2.gz NJUTXBVSGUIDSJ-UHFFFAOYSA-N 0 0 281.208 4.508 10 30 CJEERN Cc1cc(Cl)cc(C)c1Oc1ccc(C#N)cc1F ZINC000036886827 172782402 /nfs/dbraw/zinc/78/24/02/172782402.db2.gz AJLUBMGDBJZAAI-UHFFFAOYSA-N 0 0 275.710 4.760 10 30 CJEERN CSc1ccc(CNc2cc(Cl)ccc2C#N)cc1 ZINC000036954186 172826509 /nfs/dbraw/zinc/82/65/09/172826509.db2.gz HZDXXBVBMMIPIH-UHFFFAOYSA-N 0 0 288.803 4.546 10 30 CJEERN C[C@@H](Nc1cc(Cl)ccc1C#N)c1ccc(F)cc1F ZINC000036954341 326877359 /nfs/dbraw/zinc/87/73/59/326877359.db2.gz WYQPQHHINJZMHE-SECBINFHSA-N 0 0 292.716 4.663 10 30 CJEERN Cc1ccccc1[C@@H](C)Nc1cc(Cl)ccc1C#N ZINC000036954439 326877316 /nfs/dbraw/zinc/87/73/16/326877316.db2.gz ZCRSWKIITSZCIP-GFCCVEGCSA-N 0 0 270.763 4.693 10 30 CJEERN N#Cc1ccc(N[C@H]2CCCc3ccccc32)cc1Cl ZINC000036963955 333443234 /nfs/dbraw/zinc/44/32/34/333443234.db2.gz RDJLHCDIKWFCAU-KRWDZBQOSA-N 0 0 282.774 4.701 10 30 CJEERN N#Cc1ccc(N[C@@H]2CCCc3ccccc32)cc1Cl ZINC000036963956 333443209 /nfs/dbraw/zinc/44/32/09/333443209.db2.gz RDJLHCDIKWFCAU-QGZVFWFLSA-N 0 0 282.774 4.701 10 30 CJEERN C[C@H](Nc1ccc(Cl)c(C#N)c1)c1cccc(F)c1 ZINC000036973460 172840211 /nfs/dbraw/zinc/84/02/11/172840211.db2.gz UHUZIKAZQXRRLZ-JTQLQIEISA-N 0 0 274.726 4.524 10 30 CJEERN Cc1ccc([C@@H](C)Nc2cc(C#N)cc(F)c2C)s1 ZINC000037089268 172946144 /nfs/dbraw/zinc/94/61/44/172946144.db2.gz FZEJXOIMRWMKJR-LLVKDONJSA-N 0 0 274.364 4.549 10 30 CJEERN N#C[C@H]1CCCCC[C@H]1Sc1ccc2c(c1)CCC2 ZINC000037156462 172990830 /nfs/dbraw/zinc/99/08/30/172990830.db2.gz WQYZTSNOOLCIDD-NVXWUHKLSA-N 0 0 271.429 4.740 10 30 CJEERN N#C[C@H]1CCCCC[C@@H]1Sc1ccc2c(c1)CCC2 ZINC000037156464 172990964 /nfs/dbraw/zinc/99/09/64/172990964.db2.gz WQYZTSNOOLCIDD-WBVHZDCISA-N 0 0 271.429 4.740 10 30 CJEERN N#Cc1cccc(Nc2nc3cc(Cl)ccc3s2)c1 ZINC000037206612 173027680 /nfs/dbraw/zinc/02/76/80/173027680.db2.gz CZXIVEKDNNXWDA-UHFFFAOYSA-N 0 0 285.759 4.565 10 30 CJEERN N#Cc1ccc(Nc2nc3cccc(Cl)c3s2)cc1 ZINC000037206678 173027358 /nfs/dbraw/zinc/02/73/58/173027358.db2.gz OVXCFCUIXHSBIK-UHFFFAOYSA-N 0 0 285.759 4.565 10 30 CJEERN C[C@H](Nc1ccc(C#N)cc1)c1ccc(F)cc1Cl ZINC000037212142 333514615 /nfs/dbraw/zinc/51/46/15/333514615.db2.gz GMEPWDWRSGOROD-JTQLQIEISA-N 0 0 274.726 4.524 10 30 CJEERN C[C@@H](Nc1ccc(C#N)cc1)c1ccc(F)cc1Cl ZINC000037212143 333514520 /nfs/dbraw/zinc/51/45/20/333514520.db2.gz GMEPWDWRSGOROD-SNVBAGLBSA-N 0 0 274.726 4.524 10 30 CJEERN Cc1cccc(Oc2ccc(C#N)c(C(F)(F)F)c2)c1 ZINC000037306470 173110589 /nfs/dbraw/zinc/11/05/89/173110589.db2.gz RKGPWAIQCDEIFV-UHFFFAOYSA-N 0 0 277.245 4.678 10 30 in-vivo CJEERN CCCCCCOc1ccc(C#N)c(C(F)(F)F)c1 ZINC000037306487 173110386 /nfs/dbraw/zinc/11/03/86/173110386.db2.gz MOCHOCOSSVGUGK-UHFFFAOYSA-N 0 0 271.282 4.536 10 30 CJEERN N#Cc1ccc(Sc2ccccc2F)cc1C(F)(F)F ZINC000037306500 173110100 /nfs/dbraw/zinc/11/01/00/173110100.db2.gz OZEYWYWKQCOUOK-UHFFFAOYSA-N 0 0 297.276 4.867 10 30 CJEERN N#C[C@@H](C(=O)C1CCCCC1)c1ccc(Cl)cc1Cl ZINC000037346229 173143137 /nfs/dbraw/zinc/14/31/37/173143137.db2.gz OZVGQIQFHTWWPW-CYBMUJFWSA-N 0 0 296.197 4.750 10 30 CJEERN N#C[C@H](C(=O)C1CCCCC1)c1ccc(Cl)cc1Cl ZINC000037346231 173143089 /nfs/dbraw/zinc/14/30/89/173143089.db2.gz OZVGQIQFHTWWPW-ZDUSSCGKSA-N 0 0 296.197 4.750 10 30 CJEERN CC(C)c1ccc([C@@H](C#N)C(=O)C2CCCCC2)cc1 ZINC000037347966 173143943 /nfs/dbraw/zinc/14/39/43/173143943.db2.gz XPRVZOMRQMXBEN-QGZVFWFLSA-N 0 0 269.388 4.567 10 30 CJEERN CC(C)c1ccc([C@H](C#N)C(=O)C2CCCCC2)cc1 ZINC000037347968 173143817 /nfs/dbraw/zinc/14/38/17/173143817.db2.gz XPRVZOMRQMXBEN-KRWDZBQOSA-N 0 0 269.388 4.567 10 30 CJEERN CCCC(CCC)Nc1ccc(C#N)c(Cl)c1 ZINC000037393199 173173483 /nfs/dbraw/zinc/17/34/83/173173483.db2.gz BMNFZRJOLUBCLC-UHFFFAOYSA-N 0 0 250.773 4.592 10 30 CJEERN C[C@@H](Nc1ccc(C#N)c(Cl)c1)c1ccc(F)cc1F ZINC000037393237 333532511 /nfs/dbraw/zinc/53/25/11/333532511.db2.gz HTMGREKKRSNAEH-SECBINFHSA-N 0 0 292.716 4.663 10 30 CJEERN C[C@H](Nc1ccc(C#N)c(Cl)c1)c1ccc(F)cc1 ZINC000037393286 173173607 /nfs/dbraw/zinc/17/36/07/173173607.db2.gz RCDOFELNESWRKQ-JTQLQIEISA-N 0 0 274.726 4.524 10 30 CJEERN C[C@@H](Nc1ccc(C#N)c(Cl)c1)c1ccc(F)cc1 ZINC000037393287 173173977 /nfs/dbraw/zinc/17/39/77/173173977.db2.gz RCDOFELNESWRKQ-SNVBAGLBSA-N 0 0 274.726 4.524 10 30 CJEERN CC[C@@H](Nc1ccc(C#N)c(Cl)c1)c1ccccc1 ZINC000037393310 326850240 /nfs/dbraw/zinc/85/02/40/326850240.db2.gz OKKHIJNRHUAIIC-MRXNPFEDSA-N 0 0 270.763 4.775 10 30 CJEERN CCC1CCC(Nc2ccc(C#N)c(Cl)c2)CC1 ZINC000037393357 173173966 /nfs/dbraw/zinc/17/39/66/173173966.db2.gz CDFZEGMBTGYUHD-UHFFFAOYSA-N 0 0 262.784 4.592 10 30 CJEERN C=CCSc1ccccc1N[C@@H](C)c1ccco1 ZINC000037766134 173695443 /nfs/dbraw/zinc/69/54/43/173695443.db2.gz QBRRENWDZTUYLY-LBPRGKRZSA-N 0 0 259.374 4.731 10 30 CJEERN C=CCSc1ccccc1N[C@H](C)c1ccco1 ZINC000037766135 173694929 /nfs/dbraw/zinc/69/49/29/173694929.db2.gz QBRRENWDZTUYLY-GFCCVEGCSA-N 0 0 259.374 4.731 10 30 CJEERN C=CCSc1ccccc1N[C@H](C)c1ccncc1 ZINC000037766285 173695344 /nfs/dbraw/zinc/69/53/44/173695344.db2.gz YJKGDTPKGSWDRY-CYBMUJFWSA-N 0 0 270.401 4.533 10 30 CJEERN C=CCSc1ccccc1NCc1cnc(CC)s1 ZINC000037924694 173863262 /nfs/dbraw/zinc/86/32/62/173863262.db2.gz WOTWGFICLLPNKI-UHFFFAOYSA-N 0 0 290.457 4.596 10 30 CJEERN CCCC(C#N)(CCC)c1ccc(OC(F)F)cc1 ZINC000037934398 173875390 /nfs/dbraw/zinc/87/53/90/173875390.db2.gz LCHDRJYOBLXUTJ-UHFFFAOYSA-N 0 0 267.319 4.650 10 30 CJEERN N#C[C@H](Nc1ccccc1)c1cccc(Cl)c1Cl ZINC000037935205 173876412 /nfs/dbraw/zinc/87/64/12/173876412.db2.gz HFZSMWXPNRHTLW-ZDUSSCGKSA-N 0 0 277.154 4.670 10 30 CJEERN CC(C)(C)[C@@H]1CCCC[C@]1(C#N)Nc1ccccc1 ZINC000037935259 173876051 /nfs/dbraw/zinc/87/60/51/173876051.db2.gz MBVHFAGSBKMMFN-DOTOQJQBSA-N 0 0 256.393 4.597 10 30 CJEERN CC(C)(C)[C@H]1CCCC[C@]1(C#N)Nc1ccccc1 ZINC000037935260 173876433 /nfs/dbraw/zinc/87/64/33/173876433.db2.gz MBVHFAGSBKMMFN-NVXWUHKLSA-N 0 0 256.393 4.597 10 30 CJEERN N#C[C@H](Nc1ccccc1)c1cc(Cl)cc(Cl)c1 ZINC000037935429 173876172 /nfs/dbraw/zinc/87/61/72/173876172.db2.gz VEZBDJOPCYWUGP-AWEZNQCLSA-N 0 0 277.154 4.670 10 30 CJEERN N#C[C@@H](Nc1ccccc1)c1cc(Cl)cc(Cl)c1 ZINC000037935430 173876215 /nfs/dbraw/zinc/87/62/15/173876215.db2.gz VEZBDJOPCYWUGP-CQSZACIVSA-N 0 0 277.154 4.670 10 30 CJEERN Cc1ccc(N[C@H](C#N)c2cccc(Cl)c2Cl)cc1 ZINC000037935458 173875995 /nfs/dbraw/zinc/87/59/95/173875995.db2.gz IMPZBFFFEBMNLF-CQSZACIVSA-N 0 0 291.181 4.979 10 30 CJEERN Cc1ccc(N[C@H](C#N)c2c(Cl)cccc2Cl)cc1 ZINC000037935636 173875973 /nfs/dbraw/zinc/87/59/73/173875973.db2.gz GRUGKSSGHCYVBS-CQSZACIVSA-N 0 0 291.181 4.979 10 30 CJEERN N#C[C@H](Nc1ccc(F)cc1)c1cc(Cl)cc(Cl)c1 ZINC000037935936 173876782 /nfs/dbraw/zinc/87/67/82/173876782.db2.gz SMVIDJRMQFEXDA-AWEZNQCLSA-N 0 0 295.144 4.809 10 30 CJEERN CCCCCC[C@@H](C#N)Nc1ccc(Cl)cc1 ZINC000037935966 173876684 /nfs/dbraw/zinc/87/66/84/173876684.db2.gz UNGBGDYGKHGORU-AWEZNQCLSA-N 0 0 250.773 4.614 10 30 CJEERN N#C[C@@H](Nc1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000037936038 173876758 /nfs/dbraw/zinc/87/67/58/173876758.db2.gz KZTJFDFBWOVPSG-CQSZACIVSA-N 0 0 277.154 4.670 10 30 CJEERN CCC1CCC(C#N)(Nc2ccc(Cl)cc2)CC1 ZINC000037936111 173877038 /nfs/dbraw/zinc/87/70/38/173877038.db2.gz CQONNOBQATWCLK-UHFFFAOYSA-N 0 0 262.784 4.614 10 30 CJEERN Cc1ccc([C@@H](C#N)Nc2ccc(Cl)cc2)cc1C ZINC000037936169 173876946 /nfs/dbraw/zinc/87/69/46/173876946.db2.gz NVISBUDWFUZPBX-MRXNPFEDSA-N 0 0 270.763 4.634 10 30 CJEERN Cc1ccc([C@H](C#N)Nc2ccc(Cl)cc2)cc1C ZINC000037936170 173876835 /nfs/dbraw/zinc/87/68/35/173876835.db2.gz NVISBUDWFUZPBX-INIZCTEOSA-N 0 0 270.763 4.634 10 30 CJEERN C[C@@](C#N)(Nc1ccc(Cl)cc1)C1CCCCC1 ZINC000037936177 173876841 /nfs/dbraw/zinc/87/68/41/173876841.db2.gz AGLWOVDNICIFQR-HNNXBMFYSA-N 0 0 262.784 4.614 10 30 CJEERN Cc1cccc(N[C@]2(C#N)C[C@H](C)CC(C)(C)C2)c1 ZINC000037936659 173876833 /nfs/dbraw/zinc/87/68/33/173876833.db2.gz UPZCNJSSAZYSNP-RHSMWYFYSA-N 0 0 256.393 4.516 10 30 CJEERN Cc1cccc(N[C@]2(C#N)C[C@@H](C)CC(C)(C)C2)c1 ZINC000037936661 173876882 /nfs/dbraw/zinc/87/68/82/173876882.db2.gz UPZCNJSSAZYSNP-WMLDXEAASA-N 0 0 256.393 4.516 10 30 CJEERN Cc1cccc(N[C@@H](C#N)c2ccc(Cl)c(Cl)c2)c1 ZINC000037936738 173876738 /nfs/dbraw/zinc/87/67/38/173876738.db2.gz YMKZEQUEWPQPRE-HNNXBMFYSA-N 0 0 291.181 4.979 10 30 CJEERN Cc1cccc(N[C@H](C#N)c2ccc(Cl)cc2Cl)c1 ZINC000037936801 173877601 /nfs/dbraw/zinc/87/76/01/173877601.db2.gz ZWDSVGXCZJWDGH-OAHLLOKOSA-N 0 0 291.181 4.979 10 30 CJEERN Cc1cccc(N[C@@H](C#N)c2cc(Cl)cc(Cl)c2)c1 ZINC000037936882 173877731 /nfs/dbraw/zinc/87/77/31/173877731.db2.gz XFOPIGWHQPPUAS-HNNXBMFYSA-N 0 0 291.181 4.979 10 30 CJEERN Cc1cccc(N[C@H](C#N)c2cc(Cl)cc(Cl)c2)c1 ZINC000037936883 173877532 /nfs/dbraw/zinc/87/75/32/173877532.db2.gz XFOPIGWHQPPUAS-OAHLLOKOSA-N 0 0 291.181 4.979 10 30 CJEERN N#C[C@@H](Nc1cccc(F)c1)c1cccc(Cl)c1Cl ZINC000037936907 173877662 /nfs/dbraw/zinc/87/76/62/173877662.db2.gz YQHYVRBSOFQYOR-CYBMUJFWSA-N 0 0 295.144 4.809 10 30 CJEERN N#C[C@H](Nc1cccc(F)c1)c1ccc(Cl)c(Cl)c1 ZINC000037937000 173877273 /nfs/dbraw/zinc/87/72/73/173877273.db2.gz OXWFGJBYPAFXFW-AWEZNQCLSA-N 0 0 295.144 4.809 10 30 CJEERN N#C[C@@H](Nc1cccc(F)c1)c1ccc(Cl)cc1Cl ZINC000037937064 173877714 /nfs/dbraw/zinc/87/77/14/173877714.db2.gz DGHFCUOPTGAJAD-CQSZACIVSA-N 0 0 295.144 4.809 10 30 CJEERN CCCC(C#N)(CCC)Nc1cccc(Cl)c1 ZINC000037937178 173877614 /nfs/dbraw/zinc/87/76/14/173877614.db2.gz COTRUJAXDFXHLQ-UHFFFAOYSA-N 0 0 250.773 4.614 10 30 CJEERN CC[C@@H](C)C[C@@](C#N)(CC)Nc1cccc(Cl)c1 ZINC000037937181 173877280 /nfs/dbraw/zinc/87/72/80/173877280.db2.gz RRDGXBYTYJFASL-IUODEOHRSA-N 0 0 264.800 4.860 10 30 CJEERN CCc1ccc([C@H](C#N)Nc2cccc(Cl)c2)cc1 ZINC000037937196 173877510 /nfs/dbraw/zinc/87/75/10/173877510.db2.gz RTJZGMSIFUFHMZ-INIZCTEOSA-N 0 0 270.763 4.579 10 30 CJEERN N#C[C@H](Nc1cccc(Cl)c1)c1c(F)cccc1Cl ZINC000037937307 173877504 /nfs/dbraw/zinc/87/75/04/173877504.db2.gz UGUAGKVZCZLNNC-ZDUSSCGKSA-N 0 0 295.144 4.809 10 30 CJEERN Cc1ccc([C@H](C#N)Nc2cccc(Cl)c2)cc1C ZINC000037937390 173877311 /nfs/dbraw/zinc/87/73/11/173877311.db2.gz VLUOWIXGSJRXQE-INIZCTEOSA-N 0 0 270.763 4.634 10 30 CJEERN C[C@](C#N)(Nc1cccc(Cl)c1)C1CCCCC1 ZINC000037937396 173877675 /nfs/dbraw/zinc/87/76/75/173877675.db2.gz DPFPFVDNZZDMGH-OAHLLOKOSA-N 0 0 262.784 4.614 10 30 CJEERN CC(C)CC[C@](C)(C#N)Nc1cccc(Br)c1 ZINC000037937589 173877495 /nfs/dbraw/zinc/87/74/95/173877495.db2.gz ZQEUKWIVZHPPPA-CQSZACIVSA-N 0 0 295.224 4.579 10 30 CJEERN CCCC1CCC(C#N)(Nc2ccccc2C)CC1 ZINC000037937870 173878366 /nfs/dbraw/zinc/87/83/66/173878366.db2.gz MYPOZOYECKJOND-UHFFFAOYSA-N 0 0 256.393 4.660 10 30 CJEERN Cc1ccccc1N[C@@]1(C#N)C[C@@H](C)CC(C)(C)C1 ZINC000037937891 173878478 /nfs/dbraw/zinc/87/84/78/173878478.db2.gz JYJZMOHMJYGQFL-GUYCJALGSA-N 0 0 256.393 4.516 10 30 CJEERN Cc1ccccc1N[C@@H](C#N)c1ccc(Cl)c(Cl)c1 ZINC000037937964 173878121 /nfs/dbraw/zinc/87/81/21/173878121.db2.gz IPCPHIYWCUXMCQ-HNNXBMFYSA-N 0 0 291.181 4.979 10 30 CJEERN Cc1ccccc1N[C@@H](C#N)c1c(Cl)cccc1Cl ZINC000037938060 173878245 /nfs/dbraw/zinc/87/82/45/173878245.db2.gz KPPXPYFWEXILDJ-AWEZNQCLSA-N 0 0 291.181 4.979 10 30 CJEERN CCCC(C#N)(CCC)Nc1ccccc1Cl ZINC000037938135 173878451 /nfs/dbraw/zinc/87/84/51/173878451.db2.gz PHCUYYBBZBACOM-UHFFFAOYSA-N 0 0 250.773 4.614 10 30 CJEERN Cc1ccc([C@@H](C#N)Nc2ccccc2Cl)c(C)c1 ZINC000037938171 173878046 /nfs/dbraw/zinc/87/80/46/173878046.db2.gz DZNAIDQZSBXLEY-MRXNPFEDSA-N 0 0 270.763 4.634 10 30 CJEERN N#C[C@@H](Nc1ccccc1Cl)c1ccc(Cl)cc1 ZINC000037938208 173878497 /nfs/dbraw/zinc/87/84/97/173878497.db2.gz CPTGAMDYPLFYQT-CQSZACIVSA-N 0 0 277.154 4.670 10 30 CJEERN N#C[C@H](Nc1ccccc1Cl)c1cccc(Cl)c1 ZINC000037938215 173878193 /nfs/dbraw/zinc/87/81/93/173878193.db2.gz IVMXJFBYODLITN-AWEZNQCLSA-N 0 0 277.154 4.670 10 30 CJEERN N#C[C@@H](Nc1ccccc1Cl)c1cccc(Cl)c1 ZINC000037938216 173877955 /nfs/dbraw/zinc/87/79/55/173877955.db2.gz IVMXJFBYODLITN-CQSZACIVSA-N 0 0 277.154 4.670 10 30 CJEERN N#C[C@@H](Nc1ccccc1Cl)c1ccccc1Cl ZINC000037938254 173878150 /nfs/dbraw/zinc/87/81/50/173878150.db2.gz UVXUOPKIZUQTCN-CQSZACIVSA-N 0 0 277.154 4.670 10 30 CJEERN N#C[C@H](Nc1ccccc1Cl)c1c(F)cccc1Cl ZINC000037938260 173878128 /nfs/dbraw/zinc/87/81/28/173878128.db2.gz DIKXEJKRWSXFEQ-ZDUSSCGKSA-N 0 0 295.144 4.809 10 30 CJEERN Cc1ccc([C@@H](C#N)Nc2ccccc2Cl)cc1C ZINC000037938340 173878390 /nfs/dbraw/zinc/87/83/90/173878390.db2.gz YAUFWNDFECODSP-MRXNPFEDSA-N 0 0 270.763 4.634 10 30 CJEERN CC(C)CC[C@@](C)(C#N)Nc1ccccc1Br ZINC000037938534 173878210 /nfs/dbraw/zinc/87/82/10/173878210.db2.gz FTYICMKWEYXXFN-AWEZNQCLSA-N 0 0 295.224 4.579 10 30 CJEERN N#C[C@H](Nc1ccccc1F)c1ccc(Cl)c(Cl)c1 ZINC000037938904 173878705 /nfs/dbraw/zinc/87/87/05/173878705.db2.gz OTNZBUQXVVTLHW-AWEZNQCLSA-N 0 0 295.144 4.809 10 30 CJEERN N#C[C@@H](Nc1ccccc1F)c1ccc(Cl)c(Cl)c1 ZINC000037938905 173879001 /nfs/dbraw/zinc/87/90/01/173879001.db2.gz OTNZBUQXVVTLHW-CQSZACIVSA-N 0 0 295.144 4.809 10 30 CJEERN N#C[C@@H](Nc1ccccc1F)c1ccc(Cl)cc1Cl ZINC000037938968 173878697 /nfs/dbraw/zinc/87/86/97/173878697.db2.gz GJPLQYWXIXQARW-CQSZACIVSA-N 0 0 295.144 4.809 10 30 CJEERN N#C[C@H](Nc1ccccc1F)c1c(Cl)cccc1Cl ZINC000037939005 173878670 /nfs/dbraw/zinc/87/86/70/173878670.db2.gz FLDZCGRCVZJMMB-ZDUSSCGKSA-N 0 0 295.144 4.809 10 30 CJEERN N#C[C@@H](NC1CCCCCC1)c1ccc2ccccc2c1 ZINC000037970069 173919055 /nfs/dbraw/zinc/91/90/55/173919055.db2.gz ZOTLDUBOIHDTSS-LJQANCHMSA-N 0 0 278.399 4.717 10 30 CJEERN N#C[C@H](NC1CCCCCC1)c1ccc2ccccc2c1 ZINC000037970070 173919192 /nfs/dbraw/zinc/91/91/92/173919192.db2.gz ZOTLDUBOIHDTSS-IBGZPJMESA-N 0 0 278.399 4.717 10 30 CJEERN N#Cc1ccccc1NCc1cc(-c2ccccc2)cs1 ZINC000038030710 174022472 /nfs/dbraw/zinc/02/24/72/174022472.db2.gz LRVWFXBXGUZEAE-UHFFFAOYSA-N 0 0 290.391 4.899 10 30 CJEERN N#Cc1cccc(NCc2cc(-c3ccccc3)cs2)c1 ZINC000038030711 174022617 /nfs/dbraw/zinc/02/26/17/174022617.db2.gz KNXQKKWESRZPAO-UHFFFAOYSA-N 0 0 290.391 4.899 10 30 CJEERN N#Cc1ccc(NCc2cc(-c3ccccc3)cs2)cc1 ZINC000038030718 174022262 /nfs/dbraw/zinc/02/22/62/174022262.db2.gz CLVOVOBYPYFYOF-UHFFFAOYSA-N 0 0 290.391 4.899 10 30 CJEERN C[C@H](Nc1ccc(C#N)cc1F)c1cccc(Cl)c1 ZINC000038093147 174107022 /nfs/dbraw/zinc/10/70/22/174107022.db2.gz RXZNIJFDOWCSHN-JTQLQIEISA-N 0 0 274.726 4.524 10 30 CJEERN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccccc2)c1 ZINC000038316391 174139684 /nfs/dbraw/zinc/13/96/84/174139684.db2.gz VNZJNHBOUBHACP-UHFFFAOYSA-N 0 0 294.398 4.777 10 30 CJEERN CC(=NNc1ccccc1C(F)(F)F)c1cccs1 ZINC000038374214 174140539 /nfs/dbraw/zinc/14/05/39/174140539.db2.gz OHQLOUUNKFPVMV-MFOYZWKCSA-N 0 0 284.306 4.603 10 30 CJEERN CC1(C)[C@@H]2CC[C@@]1(C)/C(=N\OCc1ccc(F)cc1)C2 ZINC000038534232 174144148 /nfs/dbraw/zinc/14/41/48/174144148.db2.gz DOJRVNPEQYTUIW-SROFMDJESA-N 0 0 275.367 4.545 10 30 CJEERN C/C(=N\O)c1ccc2c(c1)Sc1ccccc1S2 ZINC000038811663 174156588 /nfs/dbraw/zinc/15/65/88/174156588.db2.gz KCDSNOXSQOCEFY-OQLLNIDSSA-N 0 0 273.382 4.501 10 30 CJEERN CN(c1ccc(/C=N\c2ccc(O)cc2)o1)c1ccccc1 ZINC000039126908 174163882 /nfs/dbraw/zinc/16/38/82/174163882.db2.gz VXPGAZRZSBZFDQ-UYRXBGFRSA-N 0 0 292.338 4.504 10 30 CJEERN N#Cc1cc(Cl)ncc1-c1ccc(Cl)cc1Cl ZINC000039140255 174164371 /nfs/dbraw/zinc/16/43/71/174164371.db2.gz BQBWQEDAQOJNRC-UHFFFAOYSA-N 0 0 283.545 4.580 10 30 CJEERN C=C(C(=O)c1ccc(OC)c(Cl)c1Cl)C1CCCC1 ZINC000039220279 174166403 /nfs/dbraw/zinc/16/64/03/174166403.db2.gz CVSBGEUKAXLHQP-UHFFFAOYSA-N 0 0 299.197 4.931 10 30 CJEERN N#Cc1ccccc1Nc1ccnc2c(Cl)cccc12 ZINC000039963784 174179727 /nfs/dbraw/zinc/17/97/27/174179727.db2.gz KZDDXQJAXOYLSY-UHFFFAOYSA-N 0 0 279.730 4.503 10 30 CJEERN N#Cc1ccc(Nc2ccnc3c(Cl)cccc23)cc1 ZINC000039963800 174179479 /nfs/dbraw/zinc/17/94/79/174179479.db2.gz RCXPSCYVOXTVQJ-UHFFFAOYSA-N 0 0 279.730 4.503 10 30 CJEERN N#Cc1sc2ccc(Cl)c(Cl)c2c1Cl ZINC000040175342 174201145 /nfs/dbraw/zinc/20/11/45/174201145.db2.gz DAVPWMKQORONLV-UHFFFAOYSA-N 0 0 262.548 4.733 10 30 CJEERN N#Cc1sc2cc(Cl)cc(Cl)c2c1Cl ZINC000040175343 174200935 /nfs/dbraw/zinc/20/09/35/174200935.db2.gz RWOSASKRWBLIDR-UHFFFAOYSA-N 0 0 262.548 4.733 10 30 CJEERN C=C(C)Cn1c2ccccc2nc1-c1ccc(C)cc1C ZINC000040210678 174203919 /nfs/dbraw/zinc/20/39/19/174203919.db2.gz QTBNVNFGWIMRTA-UHFFFAOYSA-N 0 0 276.383 4.896 10 30 CJEERN C=CCn1c2ccccc2nc1-c1ccc(C)cc1C ZINC000040210680 174203646 /nfs/dbraw/zinc/20/36/46/174203646.db2.gz WCMRQZPMTSHRDW-UHFFFAOYSA-N 0 0 262.356 4.506 10 30 CJEERN C=C(C)Cn1c2ccccc2nc1Cc1ccccc1Cl ZINC000040225627 174208448 /nfs/dbraw/zinc/20/84/48/174208448.db2.gz NFNLPYMHAIKXON-UHFFFAOYSA-N 0 0 296.801 4.857 10 30 CJEERN C=C(C)Cn1c(Cc2ccccc2C)nc2ccccc21 ZINC000040226378 174208502 /nfs/dbraw/zinc/20/85/02/174208502.db2.gz LUIIPLWAQQHOFO-UHFFFAOYSA-N 0 0 276.383 4.512 10 30 CJEERN C=C(C)Cn1c2ccccc2nc1-c1ccccc1C ZINC000040239445 174212089 /nfs/dbraw/zinc/21/20/89/174212089.db2.gz IVCCPHVALAZZEE-UHFFFAOYSA-N 0 0 262.356 4.588 10 30 CJEERN C=C(C)Cn1c2ccccc2nc1-c1cccc(C)c1 ZINC000040239592 174211967 /nfs/dbraw/zinc/21/19/67/174211967.db2.gz XOQPQFFXGBMMAD-UHFFFAOYSA-N 0 0 262.356 4.588 10 30 CJEERN C=C(C)Cn1c2ccccc2nc1-c1cccc(Cl)c1 ZINC000040250368 174215780 /nfs/dbraw/zinc/21/57/80/174215780.db2.gz XOIYYHGYQVAUJW-UHFFFAOYSA-N 0 0 282.774 4.933 10 30 CJEERN C=CCn1c2ccccc2nc1-c1cccc(Cl)c1 ZINC000040250370 174215806 /nfs/dbraw/zinc/21/58/06/174215806.db2.gz LJGTYPSUDHCBII-UHFFFAOYSA-N 0 0 268.747 4.543 10 30 CJEERN Cc1c(Cl)ccc2c(Nc3ccccc3C#N)ccnc12 ZINC000040358948 174246253 /nfs/dbraw/zinc/24/62/53/174246253.db2.gz BIZBYFKKLZAXAN-UHFFFAOYSA-N 0 0 293.757 4.812 10 30 CJEERN Cc1c(Cl)ccc2c(Nc3ccc(C#N)cc3)ccnc12 ZINC000040358974 174246046 /nfs/dbraw/zinc/24/60/46/174246046.db2.gz OBNNILDGZZKFKY-UHFFFAOYSA-N 0 0 293.757 4.812 10 30 CJEERN C/C(=C\C(=O)c1ccccc1)c1cc(F)c(F)cc1Cl ZINC000040448318 174265377 /nfs/dbraw/zinc/26/53/77/174265377.db2.gz MOXFYXLULXMQCZ-JXMROGBWSA-N 0 0 292.712 4.904 10 30 CJEERN ClC(Cl)=C(Cl)/N=C(\Cl)c1ccccc1 ZINC000040541874 174322763 /nfs/dbraw/zinc/32/27/63/174322763.db2.gz XFEMXTRINYBLTD-ZSOIEALJSA-N 0 0 268.958 4.515 10 30 CJEERN Cc1ccc(/C(Cl)=N/C(Cl)=C(Cl)Cl)cc1 ZINC000040541876 174322753 /nfs/dbraw/zinc/32/27/53/174322753.db2.gz OOODVXGWLKSZFG-DHDCSXOGSA-N 0 0 282.985 4.823 10 30 CJEERN CCn1cc(C=Nc2ccc(C(C)=O)cc2)c2ccccc21 ZINC000040570704 174338498 /nfs/dbraw/zinc/33/84/98/174338498.db2.gz TYXDUTHUZHGQCG-UDWIEESQSA-N 0 0 290.366 4.614 10 30 CJEERN CCn1cc(C=Nc2cccc(C(C)=O)c2)c2ccccc21 ZINC000040570707 174338411 /nfs/dbraw/zinc/33/84/11/174338411.db2.gz IARZRQBICTVNNP-UDWIEESQSA-N 0 0 290.366 4.614 10 30 CJEERN COc1ccc(Cl)cc1/N=C/c1c[nH]c2ccccc12 ZINC000040570813 174338504 /nfs/dbraw/zinc/33/85/04/174338504.db2.gz GIIGEAKDIBQSMK-VXLYETTFSA-N 0 0 284.746 4.581 10 30 CJEERN COc1ccc(Cl)cc1/N=C/c1cn(C)c2ccccc12 ZINC000040570814 174338252 /nfs/dbraw/zinc/33/82/52/174338252.db2.gz NZULBUDSXWXPCH-VXLYETTFSA-N 0 0 298.773 4.591 10 30 CJEERN CCOc1ccc(/N=C/c2cn(CC)c3ccccc23)cc1 ZINC000040570818 174338632 /nfs/dbraw/zinc/33/86/32/174338632.db2.gz CAOMARPSXAUBBX-DEDYPNTBSA-N 0 0 292.382 4.811 10 30 CJEERN Cc1ccc(NN=Cc2cccc3ccccc23)cc1 ZINC000040844414 174418656 /nfs/dbraw/zinc/41/86/56/174418656.db2.gz ZGDIXMFUGVXLEP-UYRXBGFRSA-N 0 0 260.340 4.594 10 30 CJEERN COc1ccc(Cl)cc1[C@@H](C#N)C1CCCCC1 ZINC000041357827 174535365 /nfs/dbraw/zinc/53/53/65/174535365.db2.gz GIGRREZVWBVBNS-AWEZNQCLSA-N 0 0 263.768 4.536 10 30 CJEERN COc1ccc(Cl)cc1[C@H](C#N)C1CCCCC1 ZINC000041357829 174535446 /nfs/dbraw/zinc/53/54/46/174535446.db2.gz GIGRREZVWBVBNS-CQSZACIVSA-N 0 0 263.768 4.536 10 30 CJEERN N#C[C@H](c1ccc(Br)cc1)C1CCCCC1 ZINC000041431812 174551906 /nfs/dbraw/zinc/55/19/06/174551906.db2.gz ODFXUAQGVHNEEP-AWEZNQCLSA-N 0 0 278.193 4.637 10 30 CJEERN N#Cc1ccc(N[C@H](c2cccs2)C2CC2)cc1Cl ZINC000042329428 174686776 /nfs/dbraw/zinc/68/67/76/174686776.db2.gz PIHUFCMDIDCWCU-HNNXBMFYSA-N 0 0 288.803 4.836 10 30 CJEERN N#Cc1ccc(Cl)cc1N[C@H](c1cccs1)C1CC1 ZINC000042329832 174686833 /nfs/dbraw/zinc/68/68/33/174686833.db2.gz RYKJAGLGAVGXLQ-HNNXBMFYSA-N 0 0 288.803 4.836 10 30 CJEERN N#Cc1cc(N[C@@H](c2cccs2)C2CC2)ccc1Cl ZINC000042329987 174687070 /nfs/dbraw/zinc/68/70/70/174687070.db2.gz RTGPWQLWMBPKPZ-OAHLLOKOSA-N 0 0 288.803 4.836 10 30 CJEERN C=CCc1ccc(O)c(-c2ccc(OC)c(/C=C\C)c2)c1 ZINC000042921414 174917258 /nfs/dbraw/zinc/91/72/58/174917258.db2.gz IDZDKMNEPBYXQX-ALCCZGGFSA-N 0 0 280.367 4.829 10 30 CJEERN C#CCOC(=O)/C=C(C)\C=C/C[C@H](C)CCCC(C)C ZINC000043065307 174961261 /nfs/dbraw/zinc/96/12/61/174961261.db2.gz FZRBKIRIBLNOAM-VRPYVNJSSA-N 0 0 276.420 4.518 10 30 CJEERN CCCCCCCCCC[C@]1(C(=O)OCC)OC1(C)C ZINC000043242421 174990094 /nfs/dbraw/zinc/99/00/94/174990094.db2.gz BRFSGNRFXAYMJS-QGZVFWFLSA-N 0 0 284.440 4.628 10 30 CJEERN CCCCCCC[C@]1(C)CC(=O)c2ccc(OC)cc2O1 ZINC000043397019 175036859 /nfs/dbraw/zinc/03/68/59/175036859.db2.gz NGVWKGZPIAQNOR-GOSISDBHSA-N 0 0 290.403 4.780 10 30 CJEERN CCCCCCC[C@@]1(C)CC(=O)c2ccc(OC)cc2O1 ZINC000043397020 175036578 /nfs/dbraw/zinc/03/65/78/175036578.db2.gz NGVWKGZPIAQNOR-SFHVURJKSA-N 0 0 290.403 4.780 10 30 CJEERN N#Cc1cc(-c2ccccc2)c(-c2ccccc2)nc1Cl ZINC000043404706 567881963 /nfs/dbraw/zinc/88/19/63/567881963.db2.gz SDEOLWQRKGNJCL-UHFFFAOYSA-N 0 0 290.753 4.941 10 30 CJEERN C=CCOC1=CC(=O)S[C@]1(C)CCCCCCCC ZINC000043450656 175049021 /nfs/dbraw/zinc/04/90/21/175049021.db2.gz LGBANOWEYSLLPV-MRXNPFEDSA-N 0 0 282.449 4.856 10 30 CJEERN C=CC[C@@]1(C)C(=O)S[C@](C)(CCCCCCCC)C1=O ZINC000043450662 175049126 /nfs/dbraw/zinc/04/91/26/175049126.db2.gz VHEKGQDUTCOZDZ-IAGOWNOFSA-N 0 0 296.476 4.921 10 30 CJEERN C=CC[C@]1(C)C(=O)S[C@](C)(CCCCCCCC)C1=O ZINC000043450664 175048858 /nfs/dbraw/zinc/04/88/58/175048858.db2.gz VHEKGQDUTCOZDZ-DLBZAZTESA-N 0 0 296.476 4.921 10 30 CJEERN CCCCCCCCn1cnc2c1c1ccccc1nc2N ZINC000043481887 175055764 /nfs/dbraw/zinc/05/57/64/175055764.db2.gz FFECIKZYSYNVKX-UHFFFAOYSA-N 0 0 296.418 4.527 10 30 CJEERN C=C[C@@H](/C=C/c1ccc(F)cc1)c1ccc(F)cc1 ZINC000043491366 175057154 /nfs/dbraw/zinc/05/71/54/175057154.db2.gz LETXZDJNZVXSCP-ZRFDWSJLSA-N 0 0 256.295 4.948 10 30 CJEERN C=C[C@H](/C=C/c1ccc(F)cc1)c1ccc(F)cc1 ZINC000043491369 175057364 /nfs/dbraw/zinc/05/73/64/175057364.db2.gz LETXZDJNZVXSCP-BOTMBNHJSA-N 0 0 256.295 4.948 10 30 CJEERN CCCCCCCc1cccc(N2CCCCC2)n1 ZINC000043504310 534989449 /nfs/dbraw/zinc/98/94/49/534989449.db2.gz YVHVJLPVKUCQPV-UHFFFAOYSA-N 0 0 260.425 4.585 10 30 CJEERN CCCCCCCC[C@@H]1C/C(=C\Br)OC1=O ZINC000043845757 175115515 /nfs/dbraw/zinc/11/55/15/175115515.db2.gz ADWCSVJENPBVLW-KPMWUXBGSA-N 0 0 289.213 4.536 10 30 CJEERN CCCCCCCC[C@H]1C/C(=C\Br)OC1=O ZINC000043845759 175115490 /nfs/dbraw/zinc/11/54/90/175115490.db2.gz ADWCSVJENPBVLW-OCUQMRJBSA-N 0 0 289.213 4.536 10 30 CJEERN CCCCCCC[C@]1(C)C[C@H](O)c2ccc(OC)cc2O1 ZINC000043967884 175129326 /nfs/dbraw/zinc/12/93/26/175129326.db2.gz MIYVMTJIVXTHRF-FUHWJXTLSA-N 0 0 292.419 4.630 10 30 CJEERN CCCCCCC[C@@]1(C)C[C@H](O)c2ccc(OC)cc2O1 ZINC000043967886 175128867 /nfs/dbraw/zinc/12/88/67/175128867.db2.gz MIYVMTJIVXTHRF-WMZOPIPTSA-N 0 0 292.419 4.630 10 30 CJEERN CCCCCCC[C@]1(C)C[C@@H](O)c2ccc(OC)cc2O1 ZINC000043967888 175128773 /nfs/dbraw/zinc/12/87/73/175128773.db2.gz MIYVMTJIVXTHRF-SJLPKXTDSA-N 0 0 292.419 4.630 10 30 CJEERN CCCCCCC[C@@]1(C)C[C@@H](O)c2ccc(OC)cc2O1 ZINC000043967890 175128877 /nfs/dbraw/zinc/12/88/77/175128877.db2.gz MIYVMTJIVXTHRF-AEFFLSMTSA-N 0 0 292.419 4.630 10 30 CJEERN CCCCCCCC[C@@]1(C)SC(=O)C=C1OC(=O)CC ZINC000044005488 175138379 /nfs/dbraw/zinc/13/83/79/175138379.db2.gz HDLCKSBFRZVZHN-MRXNPFEDSA-N 0 0 298.448 4.606 10 30 CJEERN CCCCCCCCCCCCCCCNC(=O)CCO ZINC000044202137 175153688 /nfs/dbraw/zinc/15/36/88/175153688.db2.gz SSLJHCZVZIBYMD-UHFFFAOYSA-N 0 0 299.499 4.576 10 30 CJEERN C#C/C=C\CCCC#CC#CCCCCCC/C=C\C#C ZINC000044281026 175158778 /nfs/dbraw/zinc/15/87/78/175158778.db2.gz JLMGIKDCGVHZJL-SFECMWDFSA-N 0 0 276.423 4.883 10 30 CJEERN COC(=O)c1ccccc1/N=C/C=C(/C)CCC=C(C)C ZINC000044710008 175236095 /nfs/dbraw/zinc/23/60/95/175236095.db2.gz JWXAUDGXBFALGZ-WAZQMIMHSA-N 0 0 285.387 4.868 10 30 CJEERN Cc1cccc(C(C)C)c1NC(=O)C1(C#N)CCCCC1 ZINC000044764844 175248434 /nfs/dbraw/zinc/24/84/34/175248434.db2.gz BWLMCDGSMJCFEM-UHFFFAOYSA-N 0 0 284.403 4.531 10 30 CJEERN CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)NO ZINC000045354974 175361950 /nfs/dbraw/zinc/36/19/50/175361950.db2.gz QEEINHNRRXMAMJ-NCZFFCEISA-N 0 0 279.424 4.691 10 30 CJEERN N#Cc1c(/C=C/c2ccccc2)c(=S)[nH]c2c1CCCC2 ZINC000045823861 175384368 /nfs/dbraw/zinc/38/43/68/175384368.db2.gz VOWHUMPDLIHZEO-ZHACJKMWSA-N 0 0 292.407 4.665 10 30 CJEERN N#Cc1c(Cl)cccc1N[C@H]1CCCc2ccccc21 ZINC000048727837 328321675 /nfs/dbraw/zinc/32/16/75/328321675.db2.gz MCWNNAVMCNBHFC-INIZCTEOSA-N 0 0 282.774 4.701 10 30 CJEERN N#Cc1c(Cl)cccc1N[C@@H]1CCCc2ccccc21 ZINC000048727838 328321714 /nfs/dbraw/zinc/32/17/14/328321714.db2.gz MCWNNAVMCNBHFC-MRXNPFEDSA-N 0 0 282.774 4.701 10 30 CJEERN O=C(/C=C/c1ccccc1)c1cc2ccccc2s1 ZINC000049111671 527634282 /nfs/dbraw/zinc/63/42/82/527634282.db2.gz MIYWYYPJOPEBHY-ZHACJKMWSA-N 0 0 264.349 4.797 10 30 CJEERN CCOc1ccc(-c2c(C)scc2CS)cc1 ZINC000049453894 520805834 /nfs/dbraw/zinc/80/58/34/520805834.db2.gz UNPODAJDHLYJOG-UHFFFAOYSA-N 0 0 264.415 4.552 10 30 CJEERN C[C@@H](Nc1ccc(C#N)cc1F)c1ccc(Cl)cc1 ZINC000049526165 525700861 /nfs/dbraw/zinc/70/08/61/525700861.db2.gz CKCUWJDHIDINMD-SNVBAGLBSA-N 0 0 274.726 4.524 10 30 CJEERN CCC[C@H](Nc1ccc(C#N)cc1F)c1cccs1 ZINC000049546027 521179199 /nfs/dbraw/zinc/17/91/99/521179199.db2.gz XBTDBUBPCZNKTF-AWEZNQCLSA-N 0 0 274.364 4.712 10 30 CJEERN CCC[C@@H](Nc1ccc(C#N)cc1F)c1cccs1 ZINC000049546029 520794803 /nfs/dbraw/zinc/79/48/03/520794803.db2.gz XBTDBUBPCZNKTF-CQSZACIVSA-N 0 0 274.364 4.712 10 30 CJEERN N#Cc1c(Cl)cccc1Oc1cccc(Cl)c1 ZINC000049933750 526519774 /nfs/dbraw/zinc/51/97/74/526519774.db2.gz PPVAIYXLQZZXJQ-UHFFFAOYSA-N 0 0 264.111 4.657 10 30 CJEERN Cc1ccccc1[C@@H](C)Nc1cccc(Cl)c1C#N ZINC000049943004 328379525 /nfs/dbraw/zinc/37/95/25/328379525.db2.gz OPJAMXVYRLVKKV-GFCCVEGCSA-N 0 0 270.763 4.693 10 30 CJEERN Cc1ccccc1[C@H](C)Nc1cccc(Cl)c1C#N ZINC000049943005 328379562 /nfs/dbraw/zinc/37/95/62/328379562.db2.gz OPJAMXVYRLVKKV-LBPRGKRZSA-N 0 0 270.763 4.693 10 30 CJEERN Cc1ccc(C#N)c(N[C@@H](C)c2ccc(Cl)s2)c1 ZINC000051579794 525993074 /nfs/dbraw/zinc/99/30/74/525993074.db2.gz SDXKGTRVETXEJR-JTQLQIEISA-N 0 0 276.792 4.755 10 30 CJEERN CCC[C@H](Nc1cc(C)ccc1C#N)c1cccs1 ZINC000051580032 521179720 /nfs/dbraw/zinc/17/97/20/521179720.db2.gz ZUDBSMBXBYXLES-AWEZNQCLSA-N 0 0 270.401 4.882 10 30 CJEERN CCC[C@@H](Nc1cc(C)ccc1C#N)c1cccs1 ZINC000051580034 520795983 /nfs/dbraw/zinc/79/59/83/520795983.db2.gz ZUDBSMBXBYXLES-CQSZACIVSA-N 0 0 270.401 4.882 10 30 CJEERN N#Cc1oc2ccc(Cl)cc2c1-c1ccccc1 ZINC000052068712 175531508 /nfs/dbraw/zinc/53/15/08/175531508.db2.gz YREIRORKKASFFD-UHFFFAOYSA-N 0 0 253.688 4.625 10 30 CJEERN Cc1ccccc1[C@@H](C)Nc1ccc(Cl)cc1C#N ZINC000052857932 328654776 /nfs/dbraw/zinc/65/47/76/328654776.db2.gz WNLXOXZEKSWKDL-GFCCVEGCSA-N 0 0 270.763 4.693 10 30 CJEERN Cc1ccccc1[C@H](C)Nc1ccc(Cl)cc1C#N ZINC000052857934 328654836 /nfs/dbraw/zinc/65/48/36/328654836.db2.gz WNLXOXZEKSWKDL-LBPRGKRZSA-N 0 0 270.763 4.693 10 30 CJEERN CC[C@H](Nc1ccc(Cl)cc1C#N)c1cccs1 ZINC000052857951 522767922 /nfs/dbraw/zinc/76/79/22/522767922.db2.gz IDXHVELPHKDXIC-LBPRGKRZSA-N 0 0 276.792 4.836 10 30 CJEERN CC[C@@H](Nc1ccc(Cl)cc1C#N)c1cccs1 ZINC000052857953 522958324 /nfs/dbraw/zinc/95/83/24/522958324.db2.gz IDXHVELPHKDXIC-GFCCVEGCSA-N 0 0 276.792 4.836 10 30 CJEERN Cc1ccc([C@@H](C)Nc2ccc(Cl)cc2C#N)cc1 ZINC000052857996 525751774 /nfs/dbraw/zinc/75/17/74/525751774.db2.gz FRYCQZHUXAHBRD-GFCCVEGCSA-N 0 0 270.763 4.693 10 30 CJEERN Cc1ccc([C@H](C)Nc2ccc(Cl)cc2C#N)cc1 ZINC000052857998 525948095 /nfs/dbraw/zinc/94/80/95/525948095.db2.gz FRYCQZHUXAHBRD-LBPRGKRZSA-N 0 0 270.763 4.693 10 30 CJEERN N#Cc1sc(-c2cccs2)c(-c2cccs2)c1N ZINC000052902341 526800270 /nfs/dbraw/zinc/80/02/70/526800270.db2.gz GOQICJOOCFSQHP-UHFFFAOYSA-N 0 0 288.422 4.659 10 30 CJEERN N#C[C@@H](C(=O)c1ccc(Cl)cc1Cl)c1cccs1 ZINC000052902410 526493633 /nfs/dbraw/zinc/49/36/33/526493633.db2.gz YICVSDLHLSQWMH-SNVBAGLBSA-N 0 0 296.178 4.545 10 30 CJEERN N#C[C@H](C(=O)c1ccc(Cl)cc1Cl)c1cccs1 ZINC000052902412 526507370 /nfs/dbraw/zinc/50/73/70/526507370.db2.gz YICVSDLHLSQWMH-JTQLQIEISA-N 0 0 296.178 4.545 10 30 CJEERN N#C[C@@H](C(=O)c1cc(Cl)cc(Cl)c1)c1cccs1 ZINC000052902452 526492913 /nfs/dbraw/zinc/49/29/13/526492913.db2.gz SKDUJYHQAICYLE-LLVKDONJSA-N 0 0 296.178 4.545 10 30 CJEERN N#C[C@H](C(=O)c1cc(Cl)cc(Cl)c1)c1cccs1 ZINC000052902454 526506985 /nfs/dbraw/zinc/50/69/85/526506985.db2.gz SKDUJYHQAICYLE-NSHDSACASA-N 0 0 296.178 4.545 10 30 CJEERN N#C[C@H](C(=O)c1cccc(Cl)c1Cl)c1cccs1 ZINC000052902747 526508563 /nfs/dbraw/zinc/50/85/63/526508563.db2.gz JWZSMXBUXFFJEM-VIFPVBQESA-N 0 0 296.178 4.545 10 30 CJEERN N#C[C@@H](C(=O)c1cccc(Cl)c1Cl)c1cccs1 ZINC000052902750 526493131 /nfs/dbraw/zinc/49/31/31/526493131.db2.gz JWZSMXBUXFFJEM-SECBINFHSA-N 0 0 296.178 4.545 10 30 CJEERN CC[C@H](Nc1cccc(Cl)c1C#N)c1cccs1 ZINC000052904373 522771257 /nfs/dbraw/zinc/77/12/57/522771257.db2.gz YIULDVOFRMIBMJ-LBPRGKRZSA-N 0 0 276.792 4.836 10 30 CJEERN CC[C@@H](Nc1cccc(Cl)c1C#N)c1cccs1 ZINC000052904375 522961274 /nfs/dbraw/zinc/96/12/74/522961274.db2.gz YIULDVOFRMIBMJ-GFCCVEGCSA-N 0 0 276.792 4.836 10 30 CJEERN Fc1cc(Cl)ccc1NC1=NC2(CS1)CCCCC2 ZINC000053098027 526302181 /nfs/dbraw/zinc/30/21/81/526302181.db2.gz XCQPOTOBEAWFMC-UHFFFAOYSA-N 0 0 298.814 4.506 10 30 CJEERN N#C[C@H]1CCCCC[C@H]1Sc1cccc(Cl)c1 ZINC000054185536 526512318 /nfs/dbraw/zinc/51/23/18/526512318.db2.gz AVCZLXCSGHMNIM-BXUZGUMPSA-N 0 0 265.809 4.905 10 30 CJEERN Cc1cccc(NC2(C#N)CCC(C(C)C)CC2)c1 ZINC000054557250 524668008 /nfs/dbraw/zinc/66/80/08/524668008.db2.gz QZMQJYJGZYJYBX-UHFFFAOYSA-N 0 0 256.393 4.516 10 30 CJEERN Cc1c(Cl)cccc1N[C@@H]1CCCCC[C@@H]1C#N ZINC000054823251 525778697 /nfs/dbraw/zinc/77/86/97/525778697.db2.gz BYJKXDCFYQWQQG-IUODEOHRSA-N 0 0 262.784 4.533 10 30 CJEERN Cc1c(Cl)cccc1N[C@H]1CCCCC[C@@H]1C#N ZINC000054823252 525779378 /nfs/dbraw/zinc/77/93/78/525779378.db2.gz BYJKXDCFYQWQQG-DOMZBBRYSA-N 0 0 262.784 4.533 10 30 CJEERN Cc1c(Cl)cccc1N[C@@H]1CCCCC[C@H]1C#N ZINC000054823253 525779754 /nfs/dbraw/zinc/77/97/54/525779754.db2.gz BYJKXDCFYQWQQG-SWLSCSKDSA-N 0 0 262.784 4.533 10 30 CJEERN Cc1c(Cl)cccc1N[C@H]1CCCCC[C@H]1C#N ZINC000054823254 525779908 /nfs/dbraw/zinc/77/99/08/525779908.db2.gz BYJKXDCFYQWQQG-WFASDCNBSA-N 0 0 262.784 4.533 10 30 CJEERN N#C[C@H]1CCCCC[C@H]1Nc1cc(Cl)cc(Cl)c1 ZINC000054823589 526512270 /nfs/dbraw/zinc/51/22/70/526512270.db2.gz PRTWIIBWNXHVKB-QMTHXVAHSA-N 0 0 283.202 4.878 10 30 CJEERN N#C[C@H]1CCCCC[C@@H]1Nc1cc(Cl)cc(Cl)c1 ZINC000054823590 526511997 /nfs/dbraw/zinc/51/19/97/526511997.db2.gz PRTWIIBWNXHVKB-YGRLFVJLSA-N 0 0 283.202 4.878 10 30 CJEERN N#C[C@@H]1CCCCC[C@H]1Nc1cc(Cl)cc(Cl)c1 ZINC000054823591 526499727 /nfs/dbraw/zinc/49/97/27/526499727.db2.gz PRTWIIBWNXHVKB-IINYFYTJSA-N 0 0 283.202 4.878 10 30 CJEERN N#C[C@@H]1CCCCC[C@@H]1Nc1cc(Cl)cc(Cl)c1 ZINC000054823592 526497739 /nfs/dbraw/zinc/49/77/39/526497739.db2.gz PRTWIIBWNXHVKB-HZMBPMFUSA-N 0 0 283.202 4.878 10 30 CJEERN N#C[C@H]1CCCCC[C@H]1Nc1ccc(Cl)c(Cl)c1 ZINC000054823711 526512469 /nfs/dbraw/zinc/51/24/69/526512469.db2.gz FDSJTMAMSFTGJY-QMTHXVAHSA-N 0 0 283.202 4.878 10 30 CJEERN N#C[C@H]1CCCCC[C@@H]1Nc1ccc(Cl)c(Cl)c1 ZINC000054823712 526512480 /nfs/dbraw/zinc/51/24/80/526512480.db2.gz FDSJTMAMSFTGJY-YGRLFVJLSA-N 0 0 283.202 4.878 10 30 CJEERN N#C[C@@H]1CCCCC[C@H]1Nc1ccc(Cl)c(Cl)c1 ZINC000054823713 526500261 /nfs/dbraw/zinc/50/02/61/526500261.db2.gz FDSJTMAMSFTGJY-IINYFYTJSA-N 0 0 283.202 4.878 10 30 CJEERN N#C[C@@H]1CCCCC[C@@H]1Nc1ccc(Cl)c(Cl)c1 ZINC000054823714 526498659 /nfs/dbraw/zinc/49/86/59/526498659.db2.gz FDSJTMAMSFTGJY-HZMBPMFUSA-N 0 0 283.202 4.878 10 30 CJEERN Cc1ccc(N[C@@H]2CCCCC[C@@H]2C#N)c(Cl)c1 ZINC000054824613 525313139 /nfs/dbraw/zinc/31/31/39/525313139.db2.gz BVMFSCZZDGKYNU-TZMCWYRMSA-N 0 0 262.784 4.533 10 30 CJEERN Cc1ccc(N[C@H]2CCCCC[C@@H]2C#N)c(Cl)c1 ZINC000054824614 525318044 /nfs/dbraw/zinc/31/80/44/525318044.db2.gz BVMFSCZZDGKYNU-OCCSQVGLSA-N 0 0 262.784 4.533 10 30 CJEERN Cc1ccc(N[C@@H]2CCCCC[C@H]2C#N)c(Cl)c1 ZINC000054824615 525313225 /nfs/dbraw/zinc/31/32/25/525313225.db2.gz BVMFSCZZDGKYNU-GXTWGEPZSA-N 0 0 262.784 4.533 10 30 CJEERN Cc1ccc(N[C@H]2CCCCC[C@H]2C#N)c(Cl)c1 ZINC000054824616 525319018 /nfs/dbraw/zinc/31/90/18/525319018.db2.gz BVMFSCZZDGKYNU-JSGCOSHPSA-N 0 0 262.784 4.533 10 30 CJEERN Cc1ccc(Cl)cc1N[C@@H](CC#N)c1ccccc1 ZINC000055014771 524757617 /nfs/dbraw/zinc/75/76/17/524757617.db2.gz MYNDFQMFCZUREG-HNNXBMFYSA-N 0 0 270.763 4.715 10 30 CJEERN Cc1ccc(Cl)cc1N[C@H](CC#N)c1ccccc1 ZINC000055014775 524756568 /nfs/dbraw/zinc/75/65/68/524756568.db2.gz MYNDFQMFCZUREG-OAHLLOKOSA-N 0 0 270.763 4.715 10 30 CJEERN Cc1ccc(N[C@@H](CC#N)c2ccccc2)cc1Cl ZINC000055014928 525313307 /nfs/dbraw/zinc/31/33/07/525313307.db2.gz DIVTYOZXKJVJLP-INIZCTEOSA-N 0 0 270.763 4.715 10 30 CJEERN Cc1ccc(N[C@H](CC#N)c2ccccc2)cc1Cl ZINC000055014929 525318489 /nfs/dbraw/zinc/31/84/89/525318489.db2.gz DIVTYOZXKJVJLP-MRXNPFEDSA-N 0 0 270.763 4.715 10 30 CJEERN N#CC[C@@H](Nc1ccc(Cl)c(F)c1)c1ccccc1 ZINC000055017910 526480806 /nfs/dbraw/zinc/48/08/06/526480806.db2.gz MSYXCYVZBMTDBB-OAHLLOKOSA-N 0 0 274.726 4.546 10 30 CJEERN N#CC[C@H](Nc1ccc(Cl)c(F)c1)c1ccccc1 ZINC000055017913 526481191 /nfs/dbraw/zinc/48/11/91/526481191.db2.gz MSYXCYVZBMTDBB-HNNXBMFYSA-N 0 0 274.726 4.546 10 30 CJEERN N#CC[C@@H](Sc1ccc(F)cc1F)c1ccccc1 ZINC000055022664 526479891 /nfs/dbraw/zinc/47/98/91/526479891.db2.gz FWWJSXWUTVPOPN-CQSZACIVSA-N 0 0 275.323 4.712 10 30 CJEERN N#CC[C@H](Sc1ccc(F)cc1F)c1ccccc1 ZINC000055022665 526481996 /nfs/dbraw/zinc/48/19/96/526481996.db2.gz FWWJSXWUTVPOPN-AWEZNQCLSA-N 0 0 275.323 4.712 10 30 CJEERN Cc1cccc(S[C@@H](CC#N)c2ccccc2)c1 ZINC000055022880 524811988 /nfs/dbraw/zinc/81/19/88/524811988.db2.gz CQZLVXFWQAXBTF-INIZCTEOSA-N 0 0 253.370 4.742 10 30 CJEERN Cc1cccc(S[C@H](CC#N)c2ccccc2)c1 ZINC000055022881 524811769 /nfs/dbraw/zinc/81/17/69/524811769.db2.gz CQZLVXFWQAXBTF-MRXNPFEDSA-N 0 0 253.370 4.742 10 30 CJEERN C[C@@H]1CCC[C@H](S[C@@H](CC#N)c2ccccc2)C1 ZINC000055023033 524412720 /nfs/dbraw/zinc/41/27/20/524412720.db2.gz OZEZAGHVNKCMAA-KBMXLJTQSA-N 0 0 259.418 4.953 10 30 CJEERN C[C@H]1CCC[C@H](S[C@@H](CC#N)c2ccccc2)C1 ZINC000055023035 524212183 /nfs/dbraw/zinc/21/21/83/524212183.db2.gz OZEZAGHVNKCMAA-BPUTZDHNSA-N 0 0 259.418 4.953 10 30 CJEERN C[C@@H]1CCC[C@@H](S[C@@H](CC#N)c2ccccc2)C1 ZINC000055023037 524320911 /nfs/dbraw/zinc/32/09/11/524320911.db2.gz OZEZAGHVNKCMAA-BMFZPTHFSA-N 0 0 259.418 4.953 10 30 CJEERN C[C@H]1CCC[C@@H](S[C@@H](CC#N)c2ccccc2)C1 ZINC000055023039 524154649 /nfs/dbraw/zinc/15/46/49/524154649.db2.gz OZEZAGHVNKCMAA-IMJJTQAJSA-N 0 0 259.418 4.953 10 30 CJEERN Cc1cccc(CS[C@@H](CC#N)c2ccccc2)c1 ZINC000055023060 524461283 /nfs/dbraw/zinc/46/12/83/524461283.db2.gz YESOUNGXBDUJDL-KRWDZBQOSA-N 0 0 267.397 4.883 10 30 CJEERN Cc1cccc(CS[C@H](CC#N)c2ccccc2)c1 ZINC000055023061 524460071 /nfs/dbraw/zinc/46/00/71/524460071.db2.gz YESOUNGXBDUJDL-QGZVFWFLSA-N 0 0 267.397 4.883 10 30 CJEERN N#C[C@H]1CCCC[C@H]1Sc1cccc(Br)c1 ZINC000055307777 526513072 /nfs/dbraw/zinc/51/30/72/526513072.db2.gz ZTVAWUCSQUDOMX-ZWNOBZJWSA-N 0 0 296.233 4.624 10 30 CJEERN N#C[C@H]1CCCC[C@@H]1Sc1cccc(Br)c1 ZINC000055307778 526511893 /nfs/dbraw/zinc/51/18/93/526511893.db2.gz ZTVAWUCSQUDOMX-MFKMUULPSA-N 0 0 296.233 4.624 10 30 CJEERN N#C[C@@H]1CCCC[C@H]1Sc1cccc(Br)c1 ZINC000055307779 526500314 /nfs/dbraw/zinc/50/03/14/526500314.db2.gz ZTVAWUCSQUDOMX-GXFFZTMASA-N 0 0 296.233 4.624 10 30 CJEERN N#C[C@@H]1CCCC[C@@H]1Sc1cccc(Br)c1 ZINC000055307780 526500111 /nfs/dbraw/zinc/50/01/11/526500111.db2.gz ZTVAWUCSQUDOMX-GWCFXTLKSA-N 0 0 296.233 4.624 10 30 CJEERN N#C[C@H](CCc1ccccc1)c1ccc(Cl)cc1 ZINC000057685269 526508555 /nfs/dbraw/zinc/50/85/55/526508555.db2.gz DQOKFVKFTYVZIM-HNNXBMFYSA-N 0 0 255.748 4.580 10 30 CJEERN N#C[C@@H](CCc1ccccc1)c1ccccc1Cl ZINC000057685500 526494479 /nfs/dbraw/zinc/49/44/79/526494479.db2.gz DNIKHXXJBJIMSE-CQSZACIVSA-N 0 0 255.748 4.580 10 30 CJEERN N#C[C@H](CCc1ccccc1)c1cccc(Cl)c1 ZINC000057686043 526509302 /nfs/dbraw/zinc/50/93/02/526509302.db2.gz SKRNLIYLTUDWPF-HNNXBMFYSA-N 0 0 255.748 4.580 10 30 CJEERN Nc1ccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000058826016 567217658 /nfs/dbraw/zinc/21/76/58/567217658.db2.gz JFCXQNLIZUSWRK-OVCLIPMQSA-N 0 0 299.373 4.832 10 30 CJEERN CCCCCCCNc1cc(OC)c(Cl)cc1OC ZINC000059088722 520060675 /nfs/dbraw/zinc/06/06/75/520060675.db2.gz CXANJARRBBZVRV-UHFFFAOYSA-N 0 0 285.815 4.740 10 30 CJEERN CCCCCCCNc1cccc(Br)c1 ZINC000059089041 520060553 /nfs/dbraw/zinc/06/05/53/520060553.db2.gz GDPPHOFZCKOWHQ-UHFFFAOYSA-N 0 0 270.214 4.831 10 30 CJEERN CCCCCCC[C@H](C)Nc1ccc(OC)c(F)c1 ZINC000059228113 520067868 /nfs/dbraw/zinc/06/78/68/520067868.db2.gz QNQDXVMRMHTEAX-ZDUSSCGKSA-N 0 0 267.388 4.995 10 30 CJEERN CCCCCCCNc1ccc(Cl)c(C(=O)OC)c1 ZINC000059419315 520060373 /nfs/dbraw/zinc/06/03/73/520060373.db2.gz LXJRSMPIJQMVLE-UHFFFAOYSA-N 0 0 283.799 4.509 10 30 CJEERN CCCCCCC[C@@H](C)Nc1ccccc1COC ZINC000059422923 520066409 /nfs/dbraw/zinc/06/64/09/520066409.db2.gz UTQLANHZXIYIFW-OAHLLOKOSA-N 0 0 263.425 4.994 10 30 CJEERN N#Cc1cc(N[C@@H]2CCCc3sccc32)ccc1Cl ZINC000061326507 526574146 /nfs/dbraw/zinc/57/41/46/526574146.db2.gz ABZGNJRDHQDYTE-CQSZACIVSA-N 0 0 288.803 4.763 10 30 CJEERN N#Cc1cc(N[C@H]2CCCc3sccc32)ccc1Cl ZINC000061326510 526574159 /nfs/dbraw/zinc/57/41/59/526574159.db2.gz ABZGNJRDHQDYTE-AWEZNQCLSA-N 0 0 288.803 4.763 10 30 CJEERN N#C[C@@]1(Nc2ccccc2Cl)CCCc2sccc21 ZINC000061329677 526503409 /nfs/dbraw/zinc/50/34/09/526503409.db2.gz RZQPMCSCMHDAQY-HNNXBMFYSA-N 0 0 288.803 4.569 10 30 CJEERN N#C[C@]1(Nc2ccccc2Cl)CCCc2sccc21 ZINC000061329679 526516210 /nfs/dbraw/zinc/51/62/10/526516210.db2.gz RZQPMCSCMHDAQY-OAHLLOKOSA-N 0 0 288.803 4.569 10 30 CJEERN N#Cc1c(Cl)cccc1N[C@@H]1CCCc2sccc21 ZINC000061364101 526519493 /nfs/dbraw/zinc/51/94/93/526519493.db2.gz DYMHQTTVMKSFDF-CYBMUJFWSA-N 0 0 288.803 4.763 10 30 CJEERN N#Cc1c(Cl)cccc1N[C@H]1CCCc2sccc21 ZINC000061364102 526520627 /nfs/dbraw/zinc/52/06/27/526520627.db2.gz DYMHQTTVMKSFDF-ZDUSSCGKSA-N 0 0 288.803 4.763 10 30 CJEERN N#Cc1cc(Cl)ccc1N[C@@H]1CCCc2sccc21 ZINC000061364104 526554817 /nfs/dbraw/zinc/55/48/17/526554817.db2.gz ZFKUYIZEQLMJHD-CQSZACIVSA-N 0 0 288.803 4.763 10 30 CJEERN N#Cc1cc(Cl)ccc1N[C@H]1CCCc2sccc21 ZINC000061364105 526554078 /nfs/dbraw/zinc/55/40/78/526554078.db2.gz ZFKUYIZEQLMJHD-AWEZNQCLSA-N 0 0 288.803 4.763 10 30 CJEERN CC(C)c1csc(Nc2ccc(C#N)c(Cl)c2)n1 ZINC000061851035 519856930 /nfs/dbraw/zinc/85/69/30/519856930.db2.gz HKFHWUSHSSBLBN-UHFFFAOYSA-N 0 0 277.780 4.535 10 30 CJEERN N#Cc1ccc(Sc2ccc(F)cc2)cc1Cl ZINC000061855579 526686360 /nfs/dbraw/zinc/68/63/60/526686360.db2.gz LVGGLONSYRFXNO-UHFFFAOYSA-N 0 0 263.724 4.502 10 30 CJEERN Cc1ccc(C(C)C)c(Oc2cccc(F)c2C#N)c1 ZINC000062665013 526249661 /nfs/dbraw/zinc/24/96/61/526249661.db2.gz YMDCQSNEHFZLAG-UHFFFAOYSA-N 0 0 269.319 4.922 10 30 CJEERN CC(C)(C)c1ccc(Oc2cccc(F)c2C#N)cc1 ZINC000062665015 519042352 /nfs/dbraw/zinc/04/23/52/519042352.db2.gz DYDRICMUWYWFRR-UHFFFAOYSA-N 0 0 269.319 4.787 10 30 CJEERN N#Cc1c(F)cccc1Oc1ccc(Cl)cc1Cl ZINC000062671775 526526357 /nfs/dbraw/zinc/52/63/57/526526357.db2.gz MUAUNOXZHVSBME-UHFFFAOYSA-N 0 0 282.101 4.796 10 30 CJEERN N#Cc1c(F)cccc1OCc1ccc(Cl)c(Cl)c1 ZINC000062709602 526526444 /nfs/dbraw/zinc/52/64/44/526526444.db2.gz YYNWEYUVUAYOIN-UHFFFAOYSA-N 0 0 296.128 4.583 10 30 CJEERN N#Cc1c(F)cccc1OCc1ccc(Cl)cc1Cl ZINC000062709618 526526470 /nfs/dbraw/zinc/52/64/70/526526470.db2.gz USBTXHWUXXCGRV-UHFFFAOYSA-N 0 0 296.128 4.583 10 30 CJEERN N#Cc1c(F)cccc1OCc1c(Cl)cccc1Cl ZINC000062709624 526526654 /nfs/dbraw/zinc/52/66/54/526526654.db2.gz WFHOTGFMCHJCMD-UHFFFAOYSA-N 0 0 296.128 4.583 10 30 CJEERN N#Cc1ccc(Cl)cc1SCc1ccccc1 ZINC000062790267 526636252 /nfs/dbraw/zinc/63/62/52/526636252.db2.gz BUGXWMOVCNALEO-UHFFFAOYSA-N 0 0 259.761 4.504 10 30 CJEERN N#Cc1ccc(Cl)cc1Sc1nc2ccccc2o1 ZINC000062790285 526636917 /nfs/dbraw/zinc/63/69/17/526636917.db2.gz AOBMHENBEHEDIH-UHFFFAOYSA-N 0 0 286.743 4.504 10 30 CJEERN C[C@H](Nc1ccc(C#N)cc1Cl)c1cccc(F)c1 ZINC000062791094 525646636 /nfs/dbraw/zinc/64/66/36/525646636.db2.gz MJGGUQGKONKIGV-JTQLQIEISA-N 0 0 274.726 4.524 10 30 CJEERN Cc1cc([C@@H](C)Nc2ccc(C#N)cc2Cl)c(C)o1 ZINC000062791138 525477391 /nfs/dbraw/zinc/47/73/91/525477391.db2.gz KXJCMVMZLPCIKX-SNVBAGLBSA-N 0 0 274.751 4.595 10 30 CJEERN Cc1cc([C@H](C)Nc2ccc(C#N)cc2Cl)c(C)o1 ZINC000062791139 525532889 /nfs/dbraw/zinc/53/28/89/525532889.db2.gz KXJCMVMZLPCIKX-JTQLQIEISA-N 0 0 274.751 4.595 10 30 CJEERN N#Cc1ccc(Nc2nc3ccccc3s2)c(Cl)c1 ZINC000062793606 526667900 /nfs/dbraw/zinc/66/79/00/526667900.db2.gz LUJVEHCOVASGBD-UHFFFAOYSA-N 0 0 285.759 4.565 10 30 CJEERN N#Cc1ccc(Oc2ccccc2Cl)c(Cl)c1 ZINC000062793950 526679251 /nfs/dbraw/zinc/67/92/51/526679251.db2.gz OUIHLXATBNZPDH-UHFFFAOYSA-N 0 0 264.111 4.657 10 30 CJEERN N#Cc1ccc(Oc2cccc(Cl)c2)c(Cl)c1 ZINC000062793964 526679362 /nfs/dbraw/zinc/67/93/62/526679362.db2.gz SCDFXLAYRUDVIW-UHFFFAOYSA-N 0 0 264.111 4.657 10 30 CJEERN N#Cc1ccc(Sc2ccc(F)cc2)c(Cl)c1 ZINC000062794123 526686910 /nfs/dbraw/zinc/68/69/10/526686910.db2.gz KHYMFPLFYSZVDA-UHFFFAOYSA-N 0 0 263.724 4.502 10 30 CJEERN C/C(C#C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\CO ZINC000065740189 518474845 /nfs/dbraw/zinc/47/48/45/518474845.db2.gz GCOWPJRSSDVABG-YSVSHSNWSA-N 0 0 284.443 4.958 10 30 in-vitro CJEERN COC(=O)C(C#N)(CC1CCCCC1)CC1CCCCC1 ZINC000066054538 522745943 /nfs/dbraw/zinc/74/59/43/522745943.db2.gz DUGXYXBSLLDPLO-UHFFFAOYSA-N 0 0 291.435 4.610 10 30 CJEERN C=C(C)COc1ccc2ccccc2c1Br ZINC000070130699 175873104 /nfs/dbraw/zinc/87/31/04/175873104.db2.gz NYZZZUCXORXOPB-UHFFFAOYSA-N 0 0 277.161 4.557 10 30 CJEERN CSc1ccc(Oc2cccc(Cl)c2C#N)cc1 ZINC000070160245 526051557 /nfs/dbraw/zinc/05/15/57/526051557.db2.gz TYCKKRKEBLGHEE-UHFFFAOYSA-N 0 0 275.760 4.726 10 30 CJEERN C=CCc1ccc(O)c(-c2ccc(OCC)c(CC=C)c2)c1 ZINC000070463310 175944005 /nfs/dbraw/zinc/94/40/05/175944005.db2.gz IGROZJFLUONIRU-UHFFFAOYSA-N 0 0 294.394 4.915 10 30 CJEERN CCCc1c(C#N)oc2c1cc(Cl)cc2Cl ZINC000071126148 176036013 /nfs/dbraw/zinc/03/60/13/176036013.db2.gz MCAWCPQLWLHOAP-UHFFFAOYSA-N 0 0 254.116 4.564 10 30 CJEERN CC(C)c1c(C#N)oc2c1cc(Cl)cc2Cl ZINC000071126152 176035777 /nfs/dbraw/zinc/03/57/77/176035777.db2.gz HVIWLFQYSIXWJH-UHFFFAOYSA-N 0 0 254.116 4.735 10 30 CJEERN CCCc1c(C#N)oc2c1cc(Cl)cc2Br ZINC000071126157 176035666 /nfs/dbraw/zinc/03/56/66/176035666.db2.gz RAYKOFCGMAFVOG-UHFFFAOYSA-N 0 0 298.567 4.673 10 30 CJEERN C=C[C@H](C)Oc1ccc2cc(Br)ccc2c1 ZINC000071136801 176036400 /nfs/dbraw/zinc/03/64/00/176036400.db2.gz PQBGBIJBFDTPMQ-JTQLQIEISA-N 0 0 277.161 4.556 10 30 CJEERN C=C[C@@H](C)Oc1ccc2cc(Br)ccc2c1 ZINC000071136802 176036240 /nfs/dbraw/zinc/03/62/40/176036240.db2.gz PQBGBIJBFDTPMQ-SNVBAGLBSA-N 0 0 277.161 4.556 10 30 CJEERN N#Cc1cc(Cl)ccc1SC1CCCCC1 ZINC000071137162 176036215 /nfs/dbraw/zinc/03/62/15/176036215.db2.gz JZTWBDFKWWHQFH-UHFFFAOYSA-N 0 0 251.782 4.636 10 30 CJEERN CC(C)(C)c1ccccc1Nc1ccc(F)cc1C#N ZINC000071174444 176053728 /nfs/dbraw/zinc/05/37/28/176053728.db2.gz SZYHBWIRIFHZBH-UHFFFAOYSA-N 0 0 268.335 4.738 10 30 CJEERN CC(C)(C)c1ccccc1Nc1ccc(C#N)cc1F ZINC000071174450 176053868 /nfs/dbraw/zinc/05/38/68/176053868.db2.gz ZWASFRMYRINSEE-UHFFFAOYSA-N 0 0 268.335 4.738 10 30 CJEERN Cc1ccc2c(c1)c(C#N)c(Cl)n2Cc1ccccc1 ZINC000071465066 176181272 /nfs/dbraw/zinc/18/12/72/176181272.db2.gz HHIMRVVAVJFRIR-UHFFFAOYSA-N 0 0 280.758 4.523 10 30 CJEERN CCc1ccc2c(c1)c(C#N)c(Cl)n2Cc1ccccc1 ZINC000071465160 176181240 /nfs/dbraw/zinc/18/12/40/176181240.db2.gz KWZBVYYPSKEJSJ-UHFFFAOYSA-N 0 0 294.785 4.777 10 30 CJEERN Cc1cccc2c(C#N)c(Cl)n(Cc3ccccc3)c21 ZINC000071465284 176181497 /nfs/dbraw/zinc/18/14/97/176181497.db2.gz FIZJFVDZLRVCBI-UHFFFAOYSA-N 0 0 280.758 4.523 10 30 CJEERN Cc1ccc2c(C#N)c(Cl)n(Cc3ccccc3)c2c1C ZINC000071465646 176181721 /nfs/dbraw/zinc/18/17/21/176181721.db2.gz LKELGSMLZQQXDK-UHFFFAOYSA-N 0 0 294.785 4.832 10 30 CJEERN Cc1cc2c(C#N)c(Cl)n(Cc3ccccc3)c2c(C)c1 ZINC000071465704 176181731 /nfs/dbraw/zinc/18/17/31/176181731.db2.gz HUMCDIKSAUGZAY-UHFFFAOYSA-N 0 0 294.785 4.832 10 30 CJEERN Cc1cc2c(C#N)c(Cl)n(Cc3ccccc3)c2cc1C ZINC000071465771 176181692 /nfs/dbraw/zinc/18/16/92/176181692.db2.gz ZRMKZVRVUZFRMC-UHFFFAOYSA-N 0 0 294.785 4.832 10 30 CJEERN Cc1cc2c(c(C#N)c(Cl)n2Cc2ccccc2)c(C)c1 ZINC000071465837 176181945 /nfs/dbraw/zinc/18/19/45/176181945.db2.gz ZPOUBAHXOLJNNS-UHFFFAOYSA-N 0 0 294.785 4.832 10 30 CJEERN CCc1cccc2c(C#N)c(Cl)n(Cc3ccccc3)c21 ZINC000071465903 176182105 /nfs/dbraw/zinc/18/21/05/176182105.db2.gz ZXHRVPIESVNIPW-UHFFFAOYSA-N 0 0 294.785 4.777 10 30 CJEERN Cc1ccc2c(C#N)c(Cl)n(Cc3ccccc3)c2c1 ZINC000071466393 176182366 /nfs/dbraw/zinc/18/23/66/176182366.db2.gz QKRLWBUTAPZOSL-UHFFFAOYSA-N 0 0 280.758 4.523 10 30 CJEERN CC(C)c1ccc(Nc2cccc(F)c2C#N)cc1 ZINC000071575706 176203345 /nfs/dbraw/zinc/20/33/45/176203345.db2.gz HLWPQKFGSRTGBK-UHFFFAOYSA-N 0 0 254.308 4.564 10 30 CJEERN CCc1cccc(CC)c1Nc1cccc(F)c1C#N ZINC000071599793 176224977 /nfs/dbraw/zinc/22/49/77/176224977.db2.gz KKHBEZCMNIBXJJ-UHFFFAOYSA-N 0 0 268.335 4.566 10 30 CJEERN Cc1cccc(C(C)C)c1Nc1cccc(F)c1C#N ZINC000071599794 176225290 /nfs/dbraw/zinc/22/52/90/176225290.db2.gz PLEUKBVKRDKBBK-UHFFFAOYSA-N 0 0 268.335 4.873 10 30 CJEERN CC(C)(C)c1ccccc1Nc1cccc(F)c1C#N ZINC000071599795 176225325 /nfs/dbraw/zinc/22/53/25/176225325.db2.gz BHOIKYXDNSLMEG-UHFFFAOYSA-N 0 0 268.335 4.738 10 30 CJEERN CC(C)(C)c1ccc(Nc2cccc(F)c2C#N)cc1 ZINC000071599796 176225041 /nfs/dbraw/zinc/22/50/41/176225041.db2.gz YYISPPXJUHPSHN-UHFFFAOYSA-N 0 0 268.335 4.738 10 30 CJEERN N#Cc1c(F)cccc1Nc1ccc(Cl)c(Cl)c1 ZINC000071631490 176236848 /nfs/dbraw/zinc/23/68/48/176236848.db2.gz UEDHXLOLFUBZRP-UHFFFAOYSA-N 0 0 281.117 4.748 10 30 CJEERN N#Cc1c(F)cccc1Nc1ccc(Cl)cc1Cl ZINC000071631491 176236479 /nfs/dbraw/zinc/23/64/79/176236479.db2.gz DPHKVGQRNDBMBS-UHFFFAOYSA-N 0 0 281.117 4.748 10 30 CJEERN N#Cc1c(F)cccc1Nc1cc(Cl)ccc1Cl ZINC000071631492 176236895 /nfs/dbraw/zinc/23/68/95/176236895.db2.gz PYQFSQGDWOGVMZ-UHFFFAOYSA-N 0 0 281.117 4.748 10 30 CJEERN N#Cc1c(F)cccc1Nc1cc(Cl)cc(Cl)c1 ZINC000071631493 176236821 /nfs/dbraw/zinc/23/68/21/176236821.db2.gz ABAMQESXHHXOOD-UHFFFAOYSA-N 0 0 281.117 4.748 10 30 CJEERN N#Cc1c(F)cccc1Nc1cccc(Cl)c1Cl ZINC000071631494 176236807 /nfs/dbraw/zinc/23/68/07/176236807.db2.gz NOPGFPITQAMJKD-UHFFFAOYSA-N 0 0 281.117 4.748 10 30 CJEERN N#Cc1cc(F)ccc1Nc1cc(Cl)ccc1Cl ZINC000071631497 176236515 /nfs/dbraw/zinc/23/65/15/176236515.db2.gz RDMPYFBXRRAIHG-UHFFFAOYSA-N 0 0 281.117 4.748 10 30 CJEERN N#Cc1cc(F)ccc1Nc1cc(Cl)cc(Cl)c1 ZINC000071631498 176236611 /nfs/dbraw/zinc/23/66/11/176236611.db2.gz GNKJRIFAQRNZIR-UHFFFAOYSA-N 0 0 281.117 4.748 10 30 CJEERN C=CC(C)(C)c1cc(-c2ccc(OC)cc2)ccc1O ZINC000072114599 176318295 /nfs/dbraw/zinc/31/82/95/176318295.db2.gz TYHFWJHKXLPAGO-UHFFFAOYSA-N 0 0 268.356 4.531 10 30 CJEERN C=CCOc1ccc(-c2ccc(OC)cc2)cc1CC=C ZINC000072114686 176318494 /nfs/dbraw/zinc/31/84/94/176318494.db2.gz MPMJROOZYBAGSK-UHFFFAOYSA-N 0 0 280.367 4.656 10 30 CJEERN C=CCc1cc(-c2ccc(OC)cc2)cc(CC=C)c1O ZINC000072118069 176319225 /nfs/dbraw/zinc/31/92/25/176319225.db2.gz FXWBYBRLZMKJFD-UHFFFAOYSA-N 0 0 280.367 4.525 10 30 CJEERN C=CCc1cc(-c2cccc(SC)c2)ccc1O ZINC000072120373 176319462 /nfs/dbraw/zinc/31/94/62/176319462.db2.gz LHMVNRUPNCLGLH-UHFFFAOYSA-N 0 0 256.370 4.510 10 30 CJEERN C=CCc1cc(-c2cccc(C(F)(F)F)c2)ccc1O ZINC000072120374 176319474 /nfs/dbraw/zinc/31/94/74/176319474.db2.gz BCKSKIKAHHCZTC-UHFFFAOYSA-N 0 0 278.273 4.807 10 30 CJEERN C=CCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1O ZINC000072120375 176319475 /nfs/dbraw/zinc/31/94/75/176319475.db2.gz IBBKMHRKVBYOTK-UHFFFAOYSA-N 0 0 278.273 4.807 10 30 CJEERN C=CCc1cc(-c2ccccc2C(F)(F)F)ccc1O ZINC000072142659 176323565 /nfs/dbraw/zinc/32/35/65/176323565.db2.gz SSBKBHJHZMFBGT-UHFFFAOYSA-N 0 0 278.273 4.807 10 30 CJEERN Cc1cc2oc(C#N)c(C(C)(C)C)c2c(C)c1Cl ZINC000077071662 177187700 /nfs/dbraw/zinc/18/77/00/177187700.db2.gz DHHJLFXOVKVANR-UHFFFAOYSA-N 0 0 261.752 4.872 10 30 CJEERN CC(C)(C)c1c(C#N)oc2c1cc(Cl)cc2Cl ZINC000077071739 177187440 /nfs/dbraw/zinc/18/74/40/177187440.db2.gz MHIRLAQRAMCBSV-UHFFFAOYSA-N 0 0 268.143 4.909 10 30 CJEERN CCCc1c(C#N)oc2ccc(-c3ccccc3)cc21 ZINC000077071989 177187979 /nfs/dbraw/zinc/18/79/79/177187979.db2.gz UQJPQOZIBPMQOL-UHFFFAOYSA-N 0 0 261.324 4.924 10 30 CJEERN N#Cc1oc2ccc(-c3ccccc3)cc2c1C1CC1 ZINC000077072011 177188255 /nfs/dbraw/zinc/18/82/55/177188255.db2.gz ZUODCJUPFBNXOB-UHFFFAOYSA-N 0 0 259.308 4.849 10 30 CJEERN C=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000077302845 177250688 /nfs/dbraw/zinc/25/06/88/177250688.db2.gz CDCQHKMEOJJEBD-SIRBJWHBSA-N 0 0 286.459 4.866 10 30 in-vitro CJEERN CCC(C)N=Nc1nc2c(cccc2C(F)(F)F)s1 ZINC000078397637 177337823 /nfs/dbraw/zinc/33/78/23/177337823.db2.gz CEYKXEANIVXMIU-REZTVBANSA-N 0 0 287.310 4.513 10 30 CJEERN CCC(C)N=Nc1nc2cc(C(F)(F)F)ccc2s1 ZINC000078397641 177337462 /nfs/dbraw/zinc/33/74/62/177337462.db2.gz PSUREHBQNVFATO-REZTVBANSA-N 0 0 287.310 4.513 10 30 CJEERN N#Cc1cccc(Nc2cc(Cl)cc(Cl)c2)c1 ZINC000082714992 178228233 /nfs/dbraw/zinc/22/82/33/178228233.db2.gz NLMYAIUQTNNHJO-UHFFFAOYSA-N 0 0 263.127 4.609 10 30 CJEERN N#Cc1cccc(Nc2cccc(Cl)c2Cl)c1 ZINC000082714993 178227986 /nfs/dbraw/zinc/22/79/86/178227986.db2.gz PBWRTDOCWNZRMQ-UHFFFAOYSA-N 0 0 263.127 4.609 10 30 CJEERN CC(C)(C)c1cc(-c2ccccc2)c(C#N)c(Cl)n1 ZINC000083202974 178355642 /nfs/dbraw/zinc/35/56/42/178355642.db2.gz ZKMXRJPRFYJWHU-UHFFFAOYSA-N 0 0 270.763 4.571 10 30 CJEERN C[C@H](Nc1ccc(C#N)cc1F)c1ccc(F)cc1Cl ZINC000083798832 330482561 /nfs/dbraw/zinc/48/25/61/330482561.db2.gz OJFUZIZFHMOAOJ-VIFPVBQESA-N 0 0 292.716 4.663 10 30 CJEERN C[C@@H](Nc1ccc(C#N)cc1F)c1ccc(F)cc1Cl ZINC000083798835 330482662 /nfs/dbraw/zinc/48/26/62/330482662.db2.gz OJFUZIZFHMOAOJ-SECBINFHSA-N 0 0 292.716 4.663 10 30 CJEERN Cc1ccc2ncc(C#N)c(Nc3cc(C)cc(C)c3)c2c1 ZINC000085346642 179028903 /nfs/dbraw/zinc/02/89/03/179028903.db2.gz XPRHDSGAXGRGRM-UHFFFAOYSA-N 0 0 287.366 4.775 10 30 CJEERN CCCCCCCCCCCCCC(=O)OC[C@@H](C)O ZINC000085808996 179176963 /nfs/dbraw/zinc/17/69/63/179176963.db2.gz VCNPGCHIKPSUSP-MRXNPFEDSA-N 0 0 286.456 4.612 10 30 CJEERN CCCCCCCCCCCCCC(=O)OC[C@H](C)O ZINC000085809000 179176843 /nfs/dbraw/zinc/17/68/43/179176843.db2.gz VCNPGCHIKPSUSP-INIZCTEOSA-N 0 0 286.456 4.612 10 30 CJEERN CCCCCCCC(=O)[C@@H](O)CCCCCCC ZINC000085858289 179190169 /nfs/dbraw/zinc/19/01/69/179190169.db2.gz GEOUKYZTVQMHGL-HNNXBMFYSA-N 0 0 256.430 4.637 10 30 CJEERN CCCCCCCC(=O)[C@H](O)CCCCCCC ZINC000085858296 179190291 /nfs/dbraw/zinc/19/02/91/179190291.db2.gz GEOUKYZTVQMHGL-OAHLLOKOSA-N 0 0 256.430 4.637 10 30 CJEERN Cc1c(C#N)c2cc(Cl)ccc2n1Cc1ccccc1 ZINC000090562596 180004573 /nfs/dbraw/zinc/00/45/73/180004573.db2.gz JZKISBBHEKBVOJ-UHFFFAOYSA-N 0 0 280.758 4.523 10 30 CJEERN N#Cc1c(Cl)nc(Cl)cc1CSc1ccccc1 ZINC000090562691 180004669 /nfs/dbraw/zinc/00/46/69/180004669.db2.gz CQVUMXSJMNIAED-UHFFFAOYSA-N 0 0 295.194 4.552 10 30 CJEERN Cc1c(C#N)c2cccc(Cl)c2n1Cc1ccccc1 ZINC000090562851 180004379 /nfs/dbraw/zinc/00/43/79/180004379.db2.gz MRECRJIQLIBGNN-UHFFFAOYSA-N 0 0 280.758 4.523 10 30 CJEERN CC(C)Cc1ccc(C(=O)/C=C/c2ccc(C#N)cc2)cc1 ZINC000090567130 180006866 /nfs/dbraw/zinc/00/68/66/180006866.db2.gz XWBGSZAFBDBXOB-FMIVXFBMSA-N 0 0 289.378 4.653 10 30 CJEERN N#Cc1c(F)cncc1-c1ccc(Oc2ccccc2)cc1 ZINC000091690832 180227596 /nfs/dbraw/zinc/22/75/96/180227596.db2.gz NYJOMLWCLSGFBQ-UHFFFAOYSA-N 0 0 290.297 4.552 10 30 CJEERN C/C(=C\C(=O)c1ccccc1)c1cccc(C(F)(F)F)c1 ZINC000091692215 180227968 /nfs/dbraw/zinc/22/79/68/180227968.db2.gz OOJIOTZHZIORGL-ZRDIBKRKSA-N 0 0 290.284 4.992 10 30 CJEERN N#Cc1cc(-c2ccccc2)nc2ccc(C(F)(F)F)cc12 ZINC000091692470 180228252 /nfs/dbraw/zinc/22/82/52/180228252.db2.gz BTHWKCAIFQTSAO-UHFFFAOYSA-N 0 0 298.267 4.792 10 30 CJEERN Cc1ccc(Sc2ccc(Cl)cc2)c(C#N)c1 ZINC000095348313 184949191 /nfs/dbraw/zinc/94/91/91/184949191.db2.gz NNVRPJGYQNIMJJ-UHFFFAOYSA-N 0 0 259.761 4.671 10 30 CJEERN CCCCCCCCCC(=O)OCCc1ccccc1 ZINC000095618247 571797875 /nfs/dbraw/zinc/79/78/75/571797875.db2.gz DDMQLUJPAGWJOB-UHFFFAOYSA-N 0 0 276.420 4.913 10 30 endogenous,in-man CJEERN N#Cc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c21 ZINC000095830400 185029125 /nfs/dbraw/zinc/02/91/25/185029125.db2.gz MSAHJZAFQAWMJR-UHFFFAOYSA-N 0 0 281.318 4.827 10 30 CJEERN Cc1cc(-c2cc(Cl)cc(Cl)c2)nc(Cl)c1C#N ZINC000095831310 185029985 /nfs/dbraw/zinc/02/99/85/185029985.db2.gz NQTFPYHORUTVBC-UHFFFAOYSA-N 0 0 297.572 4.889 10 30 CJEERN Cc1ccc2c(c1)SC(C(=O)c1ccccc1)=C(C)N2 ZINC000095929942 185032008 /nfs/dbraw/zinc/03/20/08/185032008.db2.gz YQOQDTRLTBCDCN-UHFFFAOYSA-N 0 0 281.380 4.627 10 30 CJEERN Cc1c2ccccc2[nH]c1C(F)(F)C(F)(F)C(F)(F)F ZINC000095929982 185031506 /nfs/dbraw/zinc/03/15/06/185031506.db2.gz FMUNPDCTOUKDBU-UHFFFAOYSA-N 0 0 299.189 4.766 10 30 CJEERN Cc1cc(Cl)cc2c1C(=O)/C(=N/c1ccccc1)S2 ZINC000095935962 185034541 /nfs/dbraw/zinc/03/45/41/185034541.db2.gz VQXISXFSVZOTDZ-ICFOKQHNSA-N 0 0 287.771 4.667 10 30 CJEERN CC(C)(C#N)c1c[nH]c2cc(OCc3ccccc3)ccc21 ZINC000095936818 185034215 /nfs/dbraw/zinc/03/42/15/185034215.db2.gz VFZLVLXVWIRQAY-UHFFFAOYSA-N 0 0 290.366 4.548 10 30 CJEERN O=CCCc1c(Cl)cc(Cl)cc1Cc1ccccc1 ZINC000095938083 185035210 /nfs/dbraw/zinc/03/52/10/185035210.db2.gz VSTWJULEQCHNPW-UHFFFAOYSA-N 0 0 293.193 4.716 10 30 CJEERN Cc1cc(C(=O)/C=C/c2ccccc2)ccc1Cl ZINC000096887595 185122823 /nfs/dbraw/zinc/12/28/23/185122823.db2.gz GTBKARZBYISFBK-JXMROGBWSA-N 0 0 256.732 4.545 10 30 CJEERN CO/N=C(\C)c1ccc(-c2ccc(C(F)(F)F)cc2)s1 ZINC000097053767 185517207 /nfs/dbraw/zinc/51/72/07/185517207.db2.gz WMFTVONUUMZWGT-GIJQJNRQSA-N 0 0 299.317 4.804 10 30 CJEERN C[C@H](Nc1ccc(F)cc1C#N)c1ccc(F)cc1Cl ZINC000097635663 265445430 /nfs/dbraw/zinc/44/54/30/265445430.db2.gz FZDXUQZRJYZHMC-VIFPVBQESA-N 0 0 292.716 4.663 10 30 CJEERN CO/N=C(/C)c1ccc(-c2ccc(C(F)(F)F)cc2)s1 ZINC000097758964 185662934 /nfs/dbraw/zinc/66/29/34/185662934.db2.gz WMFTVONUUMZWGT-NVMNQCDNSA-N 0 0 299.317 4.804 10 30 CJEERN CCCCCCCCCc1ccc(O)c(/C(C)=N/O)c1 ZINC000097950292 528128065 /nfs/dbraw/zinc/12/80/65/528128065.db2.gz JWLRQNQOJOZVOX-NBVRZTHBSA-N 0 0 277.408 4.884 10 30 CJEERN CC(C)C(Cl)=NOC(=O)Nc1ccc(C(C)C)cc1 ZINC000097956075 527383920 /nfs/dbraw/zinc/38/39/20/527383920.db2.gz RWDPSSOZILPKLU-GHRIWEEISA-N 0 0 282.771 4.567 10 30 CJEERN COc1cc(C)c(CCCCC#N)cc1C(C)(C)C ZINC000098130522 185692451 /nfs/dbraw/zinc/69/24/51/185692451.db2.gz HHIOIOKMVQSMIK-UHFFFAOYSA-N 0 0 259.393 4.538 10 30 CJEERN N#CCCCCc1ccc(SC2CCCC2)cc1 ZINC000098130524 185692384 /nfs/dbraw/zinc/69/23/84/185692384.db2.gz APWNWGOODZKVHR-UHFFFAOYSA-N 0 0 259.418 4.958 10 30 CJEERN O=C1C=CO[C@@H](c2c3ccccc3cc3ccccc32)C1 ZINC000098178181 185697776 /nfs/dbraw/zinc/69/77/76/185697776.db2.gz LXTOILQJXKQGSL-GOSISDBHSA-N 0 0 274.319 4.537 10 30 CJEERN CCOC(=O)c1ccc(/N=C/c2c(C)cc(C)cc2C)cc1 ZINC000100033201 185702788 /nfs/dbraw/zinc/70/27/88/185702788.db2.gz OVZDMBZUVZQJSH-UDWIEESQSA-N 0 0 295.382 4.539 10 30 CJEERN COc1cccc(/C=N/c2cc(Cl)cc(Cl)c2)c1 ZINC000100042285 185702869 /nfs/dbraw/zinc/70/28/69/185702869.db2.gz MWFCLBHVMKTTAU-RQZCQDPDSA-N 0 0 280.154 4.753 10 30 CJEERN CCCCCCCCCC(=O)OCC1CCCC1 ZINC000100056970 519979064 /nfs/dbraw/zinc/97/90/64/519979064.db2.gz ACRFCWGJALRWRL-UHFFFAOYSA-N 0 0 254.414 4.861 10 30 CJEERN CCCCCCC#Cc1ccc(C[C@@H]2CCCC2=O)cc1 ZINC000100078011 567912078 /nfs/dbraw/zinc/91/20/78/567912078.db2.gz FGBAMJSOEIQGGB-IBGZPJMESA-N 0 0 282.427 4.920 10 30 CJEERN CCCCCCC#Cc1ccc(C[C@H]2CCCC2=O)cc1 ZINC000100078017 567912085 /nfs/dbraw/zinc/91/20/85/567912085.db2.gz FGBAMJSOEIQGGB-LJQANCHMSA-N 0 0 282.427 4.920 10 30 CJEERN CCCCCC/C=C\CCCCCCCC(N)=O ZINC000100079757 185704343 /nfs/dbraw/zinc/70/43/43/185704343.db2.gz YRPQTVNCCVPGFA-FPLPWBNLSA-N 0 0 253.430 4.729 10 30 CJEERN CCOC(=O)c1ccc(/N=C\c2ccc(C(C)C)cc2)cc1 ZINC000100199567 185707738 /nfs/dbraw/zinc/70/77/38/185707738.db2.gz YUVFLNRRSKHPJB-MOSHPQCFSA-N 0 0 295.382 4.737 10 30 CJEERN FC(F)(F)Oc1ccc(/N=C\c2ccc(Cl)cc2)cc1 ZINC000100203563 185708103 /nfs/dbraw/zinc/70/81/03/185708103.db2.gz NURSSNBGZFHIPJ-OCKHKDLRSA-N 0 0 299.679 4.989 10 30 CJEERN CCCCCCCC(=O)/C=C\c1ccc(OC)cc1 ZINC000100286447 519960945 /nfs/dbraw/zinc/96/09/45/519960945.db2.gz CQABVHABRJTBIS-XFXZXTDPSA-N 0 0 260.377 4.638 10 30 CJEERN CCCCCCCC/C=N/c1ccccc1C(=O)OC ZINC000100299079 185711771 /nfs/dbraw/zinc/71/17/71/185711771.db2.gz KRMRLVKJOSLHQF-NBVRZTHBSA-N 0 0 275.392 4.926 10 30 CJEERN CCCCCCCCCc1ccc(OC[C@H](C)O)cc1 ZINC000100352696 185713571 /nfs/dbraw/zinc/71/35/71/185713571.db2.gz WLCXMYXZQNWTKN-INIZCTEOSA-N 0 0 278.436 4.739 10 30 CJEERN Clc1cccc(/C=N/C=N/c2cccc(Cl)c2)c1 ZINC000100380973 567913124 /nfs/dbraw/zinc/91/31/24/567913124.db2.gz IVDUVYRBLGSJAO-BEQMOXJMSA-N 0 0 277.154 4.772 10 30 in-vitro CJEERN O=C(/C=C\N(O)C1CCCCC1)c1ccc2ccccc2c1 ZINC000100642387 185721849 /nfs/dbraw/zinc/72/18/49/185721849.db2.gz YNYRULAKXJAUSV-SEYXRHQNSA-N 0 0 295.382 4.560 10 30 CJEERN CC(=O)c1cccc(N=Cc2cccc3ccccc23)c1 ZINC000101631136 185751057 /nfs/dbraw/zinc/75/10/57/185751057.db2.gz OMHWMSJEBQHJAU-DEDYPNTBSA-N 0 0 273.335 4.793 10 30 CJEERN COc1ccc(/C=C\C(=O)/C=C/c2ccc(Cl)cc2)cc1 ZINC000103044213 185804636 /nfs/dbraw/zinc/80/46/36/185804636.db2.gz NURTVDZVDIFXDI-CYQDLDFOSA-N 0 0 298.769 4.644 10 30 CJEERN CCCCCCCCS[C@H](C)C(=O)C(F)(F)F ZINC000103177272 185814129 /nfs/dbraw/zinc/81/41/29/185814129.db2.gz RFOPWAAQSSPJGC-SNVBAGLBSA-N 0 0 270.360 4.600 10 30 CJEERN CCCCCCCCS[C@H](CC)C(=O)C(F)(F)F ZINC000103177276 185814225 /nfs/dbraw/zinc/81/42/25/185814225.db2.gz PRYVXZNYPALWFJ-LLVKDONJSA-N 0 0 284.387 4.990 10 30 CJEERN F/C(=C\CC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000103531189 185848838 /nfs/dbraw/zinc/84/88/38/185848838.db2.gz AHNOMAZFVOKKBH-IWQZZHSRSA-N 0 0 296.079 4.625 10 30 CJEERN COC(=O)c1ccccc1/N=C/[C@@]1(C)CCC=CC1(C)C ZINC000103822025 185858664 /nfs/dbraw/zinc/85/86/64/185858664.db2.gz ZEIURLXALIRALL-UIMCMNAESA-N 0 0 285.387 4.558 10 30 CJEERN CCCCCCC[C@](C)(C#N)NC1CCCCCC1 ZINC000103969093 185871388 /nfs/dbraw/zinc/87/13/88/185871388.db2.gz JQZPLIAXXSBYRO-QGZVFWFLSA-N 0 0 264.457 4.942 10 30 CJEERN CCCCCCCNc1cccc2ccc(C)nc21 ZINC000103982504 185875417 /nfs/dbraw/zinc/87/54/17/185875417.db2.gz FYUXRAIEYYQROZ-UHFFFAOYSA-N 0 0 256.393 4.926 10 30 CJEERN CCCCCCCc1nc(-c2ccccc2)sc1N ZINC000103988359 185876027 /nfs/dbraw/zinc/87/60/27/185876027.db2.gz AVSCLPMLYSTDGH-UHFFFAOYSA-N 0 0 274.433 4.905 10 30 CJEERN Cc1ccc(C#N)cc1NCc1c(Cl)cccc1Cl ZINC000103989086 185876249 /nfs/dbraw/zinc/87/62/49/185876249.db2.gz ZTLJSXDCRJSNQZ-UHFFFAOYSA-N 0 0 291.181 4.786 10 30 CJEERN CCc1ccc(Nc2cc(Cl)ccc2C#N)cc1 ZINC000103995621 185878354 /nfs/dbraw/zinc/87/83/54/185878354.db2.gz RCMWTRVNUNOIJI-UHFFFAOYSA-N 0 0 256.736 4.518 10 30 CJEERN Cc1c(Cl)cccc1Nc1ccc(C#N)c(Cl)c1 ZINC000103997085 185878187 /nfs/dbraw/zinc/87/81/87/185878187.db2.gz WAGHZGFEINBIIQ-UHFFFAOYSA-N 0 0 277.154 4.917 10 30 CJEERN Cc1cc(C)cc(Nc2ccc(C#N)cc2Cl)c1 ZINC000103998623 185877782 /nfs/dbraw/zinc/87/77/82/185877782.db2.gz UQSXZIJOAWWVRF-UHFFFAOYSA-N 0 0 256.736 4.572 10 30 CJEERN COc1ccc(Cl)c(Nc2ccc(C#N)cc2Cl)c1 ZINC000103998701 185878129 /nfs/dbraw/zinc/87/81/29/185878129.db2.gz BHWYVMUDKZMBQJ-UHFFFAOYSA-N 0 0 293.153 4.617 10 30 CJEERN CCCC[C@@H](C)Nc1ccc(C(F)(F)F)cc1C#N ZINC000104001538 185879361 /nfs/dbraw/zinc/87/93/61/185879361.db2.gz KOVVSIQYSWEXPO-SNVBAGLBSA-N 0 0 270.298 4.568 10 30 CJEERN Cc1ccc(Nc2cc(Cl)ccc2C#N)cc1Cl ZINC000104002850 185880020 /nfs/dbraw/zinc/88/00/20/185880020.db2.gz UQAPTHMOLRFPSQ-UHFFFAOYSA-N 0 0 277.154 4.917 10 30 CJEERN N#Cc1ccc(Cl)cc1Nc1ccc(Cl)cc1F ZINC000104002888 185880577 /nfs/dbraw/zinc/88/05/77/185880577.db2.gz NETHJNRTAQVGMV-UHFFFAOYSA-N 0 0 281.117 4.748 10 30 CJEERN CCc1ccccc1Nc1cc(Cl)ccc1C#N ZINC000104002929 185879903 /nfs/dbraw/zinc/87/99/03/185879903.db2.gz LWFVJBCJBROZSZ-UHFFFAOYSA-N 0 0 256.736 4.518 10 30 CJEERN CCc1cccc(Nc2cc(Cl)ccc2C#N)c1 ZINC000104004154 185880452 /nfs/dbraw/zinc/88/04/52/185880452.db2.gz BMMMPDJOXQHAMI-UHFFFAOYSA-N 0 0 256.736 4.518 10 30 CJEERN Cc1ccc(Cl)cc1Nc1cc(Cl)ccc1C#N ZINC000104005498 185880931 /nfs/dbraw/zinc/88/09/31/185880931.db2.gz ABDFNHPOWTVKGR-UHFFFAOYSA-N 0 0 277.154 4.917 10 30 CJEERN CC(C)N(Cc1cccs1)c1ccc(Cl)cc1C#N ZINC000104015118 185882565 /nfs/dbraw/zinc/88/25/65/185882565.db2.gz QZRFGBYFZDTTJI-UHFFFAOYSA-N 0 0 290.819 4.688 10 30 CJEERN CCN(c1ccc(C)cc1)c1cc(Cl)ccc1C#N ZINC000104018955 185883204 /nfs/dbraw/zinc/88/32/04/185883204.db2.gz BWTVEKOESWERDO-UHFFFAOYSA-N 0 0 270.763 4.678 10 30 CJEERN N#Cc1ccc(Cl)cc1Nc1ccc(F)c(Cl)c1 ZINC000104149264 185911464 /nfs/dbraw/zinc/91/14/64/185911464.db2.gz HYNMXVPNPKSWIS-UHFFFAOYSA-N 0 0 281.117 4.748 10 30 CJEERN CC[C@@H](Nc1ccc(Cl)cc1C#N)C1CCCCC1 ZINC000104162703 185914253 /nfs/dbraw/zinc/91/42/53/185914253.db2.gz PWYLLLBPUQTNGM-OAHLLOKOSA-N 0 0 276.811 4.982 10 30 CJEERN CCCCCCCCOc1ccc(C(N)=S)cc1Cl ZINC000104171476 185916260 /nfs/dbraw/zinc/91/62/60/185916260.db2.gz ZLRIBFSWSRDDQF-UHFFFAOYSA-N 0 0 299.867 4.714 10 30 CJEERN CCC1(CC)CCN(c2ccc(Cl)cc2C#N)CC1 ZINC000104172587 136554305 /nfs/dbraw/zinc/55/43/05/136554305.db2.gz XCUYPNVMYCVVNI-UHFFFAOYSA-N 0 0 276.811 4.618 10 30 CJEERN C[C@H]1C[C@@H](Oc2ccc(C#N)cc2Cl)CC(C)(C)C1 ZINC000104175035 185917313 /nfs/dbraw/zinc/91/73/13/185917313.db2.gz DWYYOSGYHDPJDP-WCQYABFASA-N 0 0 277.795 4.805 10 30 CJEERN Cc1ccc(C#N)c(Sc2ccccc2Cl)c1 ZINC000104177243 185916871 /nfs/dbraw/zinc/91/68/71/185916871.db2.gz DFILFYQADQZSPX-UHFFFAOYSA-N 0 0 259.761 4.671 10 30 CJEERN Cc1ccccc1CSc1ccc(Cl)cc1C#N ZINC000104184563 185918401 /nfs/dbraw/zinc/91/84/01/185918401.db2.gz XQIUCPCOFYEHQT-UHFFFAOYSA-N 0 0 273.788 4.812 10 30 CJEERN N#Cc1cc(F)ccc1Sc1cccc(Cl)c1 ZINC000104241312 185940504 /nfs/dbraw/zinc/94/05/04/185940504.db2.gz IBWMHVNXEKCDKR-UHFFFAOYSA-N 0 0 263.724 4.502 10 30 CJEERN CCCCCCCCNc1ccc(OCC)cc1[N+](=O)[O-] ZINC000104456521 186007016 /nfs/dbraw/zinc/00/70/16/186007016.db2.gz CGZJCGCLAXRCHJ-UHFFFAOYSA-N 0 0 294.395 4.766 10 30 CJEERN CCCCCCCCNc1nnc(CC(C)C)s1 ZINC000106351683 186109740 /nfs/dbraw/zinc/10/97/40/186109740.db2.gz WBWWQFKRRJSSNW-UHFFFAOYSA-N 0 0 269.458 4.509 10 30 CJEERN CCCCCCCCCCCCCOC(=O)CS ZINC000106401462 186114832 /nfs/dbraw/zinc/11/48/32/186114832.db2.gz BANFORNDDZWGFX-UHFFFAOYSA-N 0 0 274.470 4.770 10 30 CJEERN CC(C)(C)C(=O)/C=C\c1ccc(/C=C\C(=O)C(C)(C)C)cc1 ZINC000108664624 186226425 /nfs/dbraw/zinc/22/64/25/186226425.db2.gz PVAIXUQSPUNOSS-XSYHWHKQSA-N 0 0 298.426 4.943 10 30 CJEERN CC(C)(C)C(=O)/C=C/c1ccc(/C=C\C(=O)C(C)(C)C)cc1 ZINC000108664628 186227105 /nfs/dbraw/zinc/22/71/05/186227105.db2.gz PVAIXUQSPUNOSS-HEEUSZRZSA-N 0 0 298.426 4.943 10 30 CJEERN CCCCCCC[C@@H](O)c1ccc(Br)cc1 ZINC000109306961 520066221 /nfs/dbraw/zinc/06/62/21/520066221.db2.gz MUZFFRNVLQDPDE-CQSZACIVSA-N 0 0 285.225 4.843 10 30 CJEERN N#Cc1cc(Cl)ccc1NCCC1=CCCCC1 ZINC000110254679 186289001 /nfs/dbraw/zinc/28/90/01/186289001.db2.gz OBACCVOMQDGZIF-UHFFFAOYSA-N 0 0 260.768 4.514 10 30 CJEERN C[C@@H](Nc1c(F)cc(C#N)cc1F)c1ccccc1Cl ZINC000110315983 328044850 /nfs/dbraw/zinc/04/48/50/328044850.db2.gz CCTHDAOJBZJZPB-SECBINFHSA-N 0 0 292.716 4.663 10 30 CJEERN Cc1ccc(NC=CC(=O)c2cccs2)cc1Cl ZINC000110408370 186295180 /nfs/dbraw/zinc/29/51/80/186295180.db2.gz MYCNHAHMSXKHHB-VOTSOKGWSA-N 0 0 277.776 4.518 10 30 CJEERN CC[C@H](Nc1cccc(Cl)c1C#N)C1CCCCC1 ZINC000110449801 186297341 /nfs/dbraw/zinc/29/73/41/186297341.db2.gz WQVSIQWDLYASQJ-HNNXBMFYSA-N 0 0 276.811 4.982 10 30 CJEERN CC[C@@H](Nc1cccc(Cl)c1C#N)C1CCCCC1 ZINC000110449804 186297064 /nfs/dbraw/zinc/29/70/64/186297064.db2.gz WQVSIQWDLYASQJ-OAHLLOKOSA-N 0 0 276.811 4.982 10 30 CJEERN CCCC1CCC(Nc2cccc(Cl)c2C#N)CC1 ZINC000110465290 186297263 /nfs/dbraw/zinc/29/72/63/186297263.db2.gz YSWFARBQQIGEOW-UHFFFAOYSA-N 0 0 276.811 4.982 10 30 CJEERN CCC[C@H](Nc1ccc(F)cc1C#N)c1cccs1 ZINC000111026735 186346140 /nfs/dbraw/zinc/34/61/40/186346140.db2.gz LWWCKTNRUYDHHK-AWEZNQCLSA-N 0 0 274.364 4.712 10 30 CJEERN CCC[C@@H](Nc1ccc(F)cc1C#N)c1cccs1 ZINC000111026738 186346014 /nfs/dbraw/zinc/34/60/14/186346014.db2.gz LWWCKTNRUYDHHK-CQSZACIVSA-N 0 0 274.364 4.712 10 30 CJEERN C[C@H](Nc1c(F)cc(C#N)cc1F)c1cccc(Cl)c1 ZINC000111141935 328328042 /nfs/dbraw/zinc/32/80/42/328328042.db2.gz YBERVXXHGBEWKL-VIFPVBQESA-N 0 0 292.716 4.663 10 30 CJEERN C[C@@H](Nc1c(F)cc(C#N)cc1F)c1cccc(Cl)c1 ZINC000111141938 328328018 /nfs/dbraw/zinc/32/80/18/328328018.db2.gz YBERVXXHGBEWKL-SECBINFHSA-N 0 0 292.716 4.663 10 30 CJEERN C[C@H](Nc1c(F)cc(C#N)cc1F)c1ccc(Cl)cc1 ZINC000111141950 328327897 /nfs/dbraw/zinc/32/78/97/328327897.db2.gz OKDPPIHXLGTKTF-VIFPVBQESA-N 0 0 292.716 4.663 10 30 CJEERN C[C@@H](Nc1c(F)cc(C#N)cc1F)c1ccc(Cl)cc1 ZINC000111141954 328327944 /nfs/dbraw/zinc/32/79/44/328327944.db2.gz OKDPPIHXLGTKTF-SECBINFHSA-N 0 0 292.716 4.663 10 30 CJEERN CCc1ccc([C@@H](C)Nc2c(F)cc(C#N)cc2F)cc1 ZINC000111141970 328327907 /nfs/dbraw/zinc/32/79/07/328327907.db2.gz ZIKKTLFBYBVKCI-LLVKDONJSA-N 0 0 286.325 4.572 10 30 CJEERN CCc1ccc([C@H](C)Nc2c(F)cc(C#N)cc2F)cc1 ZINC000111141975 328328043 /nfs/dbraw/zinc/32/80/43/328328043.db2.gz ZIKKTLFBYBVKCI-NSHDSACASA-N 0 0 286.325 4.572 10 30 CJEERN C[C@H](Nc1ccc(C#N)cc1F)c1ccc(F)c(Cl)c1 ZINC000112012447 328381759 /nfs/dbraw/zinc/38/17/59/328381759.db2.gz OPIAEVOKHNEDDP-VIFPVBQESA-N 0 0 292.716 4.663 10 30 CJEERN C[C@@H](Nc1ccc(C#N)cc1F)c1ccc(F)c(Cl)c1 ZINC000112012450 328381790 /nfs/dbraw/zinc/38/17/90/328381790.db2.gz OPIAEVOKHNEDDP-SECBINFHSA-N 0 0 292.716 4.663 10 30 CJEERN C[C@H](Nc1ccc(F)cc1C#N)c1ccc(Cl)s1 ZINC000113317468 534024305 /nfs/dbraw/zinc/02/43/05/534024305.db2.gz OUKOSYFIBDTCNS-QMMMGPOBSA-N 0 0 280.755 4.585 10 30 CJEERN C[C@@H](Nc1ccc(F)cc1C#N)c1ccc(Cl)s1 ZINC000113317471 533554403 /nfs/dbraw/zinc/55/44/03/533554403.db2.gz OUKOSYFIBDTCNS-MRVPVSSYSA-N 0 0 280.755 4.585 10 30 CJEERN C[C@H](Nc1ccc(F)cc1C#N)c1ccc(Cl)cc1 ZINC000113317519 327786193 /nfs/dbraw/zinc/78/61/93/327786193.db2.gz YIWAABOKCAAKJZ-JTQLQIEISA-N 0 0 274.726 4.524 10 30 CJEERN C[C@@H](Nc1ccc(F)cc1C#N)c1ccc(Cl)cc1 ZINC000113317521 327786274 /nfs/dbraw/zinc/78/62/74/327786274.db2.gz YIWAABOKCAAKJZ-SNVBAGLBSA-N 0 0 274.726 4.524 10 30 CJEERN CCCCCCCC(=O)N1CCCC[C@@H]1c1nccs1 ZINC000115366892 327300801 /nfs/dbraw/zinc/30/08/01/327300801.db2.gz SFZSVZLCAIFESD-CQSZACIVSA-N 0 0 294.464 4.557 10 30 CJEERN CCCCCCCC(=O)N1CCCC[C@H]1c1nccs1 ZINC000115366894 327300783 /nfs/dbraw/zinc/30/07/83/327300783.db2.gz SFZSVZLCAIFESD-AWEZNQCLSA-N 0 0 294.464 4.557 10 30 CJEERN C[C@H](Nc1ccc(C(F)(F)F)c(C#N)c1)c1cccs1 ZINC000163924305 525648551 /nfs/dbraw/zinc/64/85/51/525648551.db2.gz UGIIOYMZRKUGMX-VIFPVBQESA-N 0 0 296.317 4.812 10 30 CJEERN C[C@@H](Nc1ccc(C(F)(F)F)c(C#N)c1)c1cccs1 ZINC000163924420 525702569 /nfs/dbraw/zinc/70/25/69/525702569.db2.gz UGIIOYMZRKUGMX-SECBINFHSA-N 0 0 296.317 4.812 10 30 CJEERN C=C(C)CCOc1ccc(Br)cc1C(C)C ZINC000164431595 188623489 /nfs/dbraw/zinc/62/34/89/188623489.db2.gz YDJLUBQIMSZYIJ-UHFFFAOYSA-N 0 0 283.209 4.918 10 30 CJEERN CC[C@@H]1CCc2c(C#N)c(=S)[nH]c(-c3ccccc3)c2C1 ZINC000170622675 567015275 /nfs/dbraw/zinc/01/52/75/567015275.db2.gz ZQKOXUPZYHJIOS-GFCCVEGCSA-N 0 0 294.423 4.798 10 30 CJEERN CC[C@H]1CCc2c(C#N)c(=S)[nH]c(-c3ccccc3)c2C1 ZINC000170622676 567015466 /nfs/dbraw/zinc/01/54/66/567015466.db2.gz ZQKOXUPZYHJIOS-LBPRGKRZSA-N 0 0 294.423 4.798 10 30 CJEERN C=CCc1cccc(C(C)C)c1NC(=O)N[C@@H](C)C(C)C ZINC000191484751 333220465 /nfs/dbraw/zinc/22/04/65/333220465.db2.gz SDYSNFNGXPWTTR-AWEZNQCLSA-N 0 0 288.435 4.705 10 30 CJEERN C=CCc1cccc(C(C)C)c1NC(=O)N[C@H](C)C(C)C ZINC000191484766 333220486 /nfs/dbraw/zinc/22/04/86/333220486.db2.gz SDYSNFNGXPWTTR-CQSZACIVSA-N 0 0 288.435 4.705 10 30 CJEERN C=CC[C@@H](CCCCC)[Si](C)(C)c1ccccn1 ZINC000196004316 534888615 /nfs/dbraw/zinc/88/86/15/534888615.db2.gz IKTAGGQXNPVYJQ-HNNXBMFYSA-N 0 0 261.485 4.524 10 30 CJEERN C=CC[N+]1([O-])c2ccccc2C(C)(C)c2ccccc21 ZINC000207081327 717160862 /nfs/dbraw/zinc/16/08/62/717160862.db2.gz IGMSMESZFLGUSA-UHFFFAOYSA-N 0 0 265.356 4.649 10 30 CJEERN N#Cc1ccc(SCc2ccccc2)c(C(F)(F)F)c1 ZINC000216713186 189706112 /nfs/dbraw/zinc/70/61/12/189706112.db2.gz REKVPMRVPUCRKS-UHFFFAOYSA-N 0 0 293.313 4.869 10 30 CJEERN Cc1cc(SCc2ccccc2Cl)c(C#N)c(C)n1 ZINC000235839951 525437993 /nfs/dbraw/zinc/43/79/93/525437993.db2.gz RWSANMPISYWRLB-UHFFFAOYSA-N 0 0 288.803 4.516 10 30 CJEERN CON=C(C)c1ccc(-c2ccc(C(F)(F)F)cc2)s1 ZINC000242701722 566968347 /nfs/dbraw/zinc/96/83/47/566968347.db2.gz WMFTVONUUMZWGT-UHFFFAOYSA-N 0 0 299.317 4.804 10 30 CJEERN Cc1cc(C=Nc2ccccc2)c(O)c(C(C)(C)C)c1 ZINC000251026716 334354668 /nfs/dbraw/zinc/35/46/68/334354668.db2.gz WNYPSNWCSWMFEE-UHFFFAOYSA-N 0 0 267.372 4.749 10 30 CJEERN Cn1c2ccccc2c(C#N)c1-c1cccc2ccccc21 ZINC000261507119 190039702 /nfs/dbraw/zinc/03/97/02/190039702.db2.gz FMIYUQWBFBHCHW-UHFFFAOYSA-N 0 0 282.346 4.870 10 30 CJEERN C/C(=C/C(=O)c1ccccc1)c1cc(F)c(F)cc1Cl ZINC000301054840 263277542 /nfs/dbraw/zinc/27/75/42/263277542.db2.gz MOXFYXLULXMQCZ-YFHOEESVSA-N 0 0 292.712 4.904 10 30 CJEERN Cc1ccccc1[C@H](C)Nc1c(C#N)cnc2ccccc21 ZINC000301122589 261329731 /nfs/dbraw/zinc/32/97/31/261329731.db2.gz YUXXYOAUTIJKQH-AWEZNQCLSA-N 0 0 287.366 4.588 10 30 CJEERN Cc1ccccc1[C@@H](C)Nc1c(C#N)cnc2ccccc21 ZINC000301122593 261330072 /nfs/dbraw/zinc/33/00/72/261330072.db2.gz YUXXYOAUTIJKQH-CQSZACIVSA-N 0 0 287.366 4.588 10 30 CJEERN C[C@H](Nc1ncccc1C#N)c1cc2cc(Cl)ccc2o1 ZINC000301251003 534033409 /nfs/dbraw/zinc/03/34/09/534033409.db2.gz BLIYDOZLEGASOM-JTQLQIEISA-N 0 0 297.745 4.526 10 30 CJEERN C[C@@H](Nc1cccc(C#N)n1)c1cc2cc(Cl)ccc2o1 ZINC000301274937 227496565 /nfs/dbraw/zinc/49/65/65/227496565.db2.gz LNWHRRDEFHROJM-SNVBAGLBSA-N 0 0 297.745 4.526 10 30 CJEERN C[C@@H](Nc1ccc(Cl)cc1C#N)c1ccc(F)cc1F ZINC000303160609 333338452 /nfs/dbraw/zinc/33/84/52/333338452.db2.gz FBXDNFRFZPCEDX-SECBINFHSA-N 0 0 292.716 4.663 10 30 CJEERN C[C@H](Nc1ccc(Cl)cc1C#N)c1ccc(F)cc1F ZINC000303160611 333338445 /nfs/dbraw/zinc/33/84/45/333338445.db2.gz FBXDNFRFZPCEDX-VIFPVBQESA-N 0 0 292.716 4.663 10 30 CJEERN C=CC(CCO)(Cc1ccc(C)cc1)Cc1ccc(C)cc1 ZINC000504198444 526956394 /nfs/dbraw/zinc/95/63/94/526956394.db2.gz PVSHTLILWQYZBP-UHFFFAOYSA-N 0 0 294.438 4.643 10 30 CJEERN CCCCCCCC[C@@H](C)/C=C/CCC(=O)OC ZINC000504231357 528133022 /nfs/dbraw/zinc/13/30/22/528133022.db2.gz JWWCQMLKFJOOAT-NRMKIYEFSA-N 0 0 254.414 4.883 10 30 CJEERN C[C@H](Nc1ccc(Cl)cc1C#N)c1ccc(F)c(F)c1 ZINC000511895003 332947249 /nfs/dbraw/zinc/94/72/49/332947249.db2.gz JNUWLUKEFQAIQJ-VIFPVBQESA-N 0 0 292.716 4.663 10 30 CJEERN N#Cc1cc(-c2ccc3c(c2)C=CC3)ccc1C1CC1 ZINC000675054808 566950814 /nfs/dbraw/zinc/95/08/14/566950814.db2.gz ZOPHGPOWLFQTKF-UHFFFAOYSA-N 0 0 257.336 4.672 10 30 CJEERN C=C(F)C1(CC(=O)OC)CCC(C(C)(C)CC)CC1 ZINC000725260460 567917252 /nfs/dbraw/zinc/91/72/52/567917252.db2.gz SOFDBTJMPBNREO-UHFFFAOYSA-N 0 0 270.388 4.646 10 30 CJEERN CC(C)n1cc(C(F)F)c(-c2ccc(C#N)c(Cl)c2)n1 ZINC000725271143 567924800 /nfs/dbraw/zinc/92/48/00/567924800.db2.gz XXZCTQASHCEUAK-UHFFFAOYSA-N 0 0 295.720 4.594 10 30 CJEERN