smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2c(c1)CN(C)C[C@H]2c1ccc(F)c(F)c1 ZINC000095564213 185010417 /nfs/dbraw/zinc/01/04/17/185010417.db2.gz WUPUWAHXLJUMFK-HNNXBMFYSA-N 0 3 273.326 3.851 1 0 CHAFHN CCN[C@@H](C)c1cc2c(cc1OC)OC(C)(C)C=C2 ZINC000096932075 185132344 /nfs/dbraw/zinc/13/23/44/185132344.db2.gz XQFPFHVZDSXBPM-NSHDSACASA-N 0 3 261.365 3.550 1 0 CHAFHN CN1CC[C@@H]2c3ccccc3C(c3ccccc3)=C2C1 ZINC000005966641 170163536 /nfs/dbraw/zinc/16/35/36/170163536.db2.gz BLHVBCNLGBEOEO-MRXNPFEDSA-N 0 3 261.368 3.921 1 0 CHAFHN COc1ccc([C@H]2[C@H](C)C3=Nc4ccccc4CN32)cc1 ZINC000006019746 170168970 /nfs/dbraw/zinc/16/89/70/170168970.db2.gz BFXLMRQSCUXJMN-YVEFUNNKSA-N 0 3 278.355 3.932 1 0 CHAFHN CN(C)C[C@@H]1C[C@H]2c3ccccc3Oc3ccccc3[C@H]2O1 ZINC000026663888 171495512 /nfs/dbraw/zinc/49/55/12/171495512.db2.gz KUCRPWOVGMMXDP-IYJAJMOOSA-N 0 3 295.382 3.968 1 0 CHAFHN CC(C)[C@H](N)c1nc2ccccc2n1Cc1cccc(F)c1 ZINC000072117088 176318689 /nfs/dbraw/zinc/31/86/89/176318689.db2.gz RIFCBDVWULPSFJ-KRWDZBQOSA-N 0 3 297.377 3.880 1 0 CHAFHN Oc1ccc(-c2nc(CNC3CCCCCC3)co2)cc1 ZINC000072185877 176335787 /nfs/dbraw/zinc/33/57/87/176335787.db2.gz FNQLNCPWYCBFMW-UHFFFAOYSA-N 0 3 286.375 3.860 1 0 CHAFHN CN1Cc2ccccc2[C@@H](c2ccc(Cl)cc2)C1 ZINC000038600044 174149337 /nfs/dbraw/zinc/14/93/37/174149337.db2.gz UIVAIANIXTWVHO-MRXNPFEDSA-N 0 3 257.764 3.917 1 0 CHAFHN CN(C)Cc1ccc(-c2ccc3ccnc(N)c3c2)cc1 ZINC000045210686 175328840 /nfs/dbraw/zinc/32/88/40/175328840.db2.gz XNCOVYSVGGCBHI-UHFFFAOYSA-N 0 3 277.371 3.546 1 0 CHAFHN Cc1ccc(C(=O)[C@@H](C)NC(C)(C)C)cc1Cl ZINC000045246038 175336415 /nfs/dbraw/zinc/33/64/15/175336415.db2.gz ABPSWEJOHYDZDP-SNVBAGLBSA-N 0 3 253.773 3.608 1 0 in-vitro CHAFHN CCN[C@H](C)c1cc2c(cc1OC)OC(C)(C)C=C2 ZINC000096932077 185132427 /nfs/dbraw/zinc/13/24/27/185132427.db2.gz XQFPFHVZDSXBPM-LLVKDONJSA-N 0 3 261.365 3.550 1 0 CHAFHN COc1ccc2c(c1)CCN(C)[C@@H]2Cc1ccccc1C ZINC000045354091 175362221 /nfs/dbraw/zinc/36/22/21/175362221.db2.gz JVAVTGGGYFPSIB-LJQANCHMSA-N 0 3 281.399 3.775 1 0 CHAFHN Fc1cccc(-c2nc(CN[C@H]3C[C@H]4CC[C@@H]3C4)co2)c1 ZINC000072180658 176334630 /nfs/dbraw/zinc/33/46/30/176334630.db2.gz MMZBZXRXPVLCGE-OZVIIMIRSA-N 0 3 286.350 3.759 1 0 CHAFHN CC[C@@]12CCCN3CC[C@H]4c5ccccc5N(C(=O)CC1)[C@]432 ZINC000096905608 185127947 /nfs/dbraw/zinc/12/79/47/185127947.db2.gz BUDRLZGHZYGRIQ-IPELMVKDSA-N 0 3 296.414 3.503 1 0 CHAFHN CN1CC=CC[C@@H](c2ccc(Cl)c(Cl)c2)C1 ZINC000095580836 185011447 /nfs/dbraw/zinc/01/14/47/185011447.db2.gz NTSBDQLGAZMMFC-LLVKDONJSA-N 0 3 256.176 3.969 1 0 CHAFHN Cc1ccccc1NC(=O)[C@@H]1CCCN1C1CCCCC1 ZINC000096927492 185131043 /nfs/dbraw/zinc/13/10/43/185131043.db2.gz ABZSBKWRBWLSFQ-KRWDZBQOSA-N 0 3 286.419 3.731 1 0 CHAFHN O[C@@]1(c2ccc(C(F)(F)F)cc2)CCN2CCCC[C@@H]2C1 ZINC000006093237 170175586 /nfs/dbraw/zinc/17/55/86/170175586.db2.gz SEWOUMHWEWDIHT-CABCVRRESA-N 0 3 299.336 3.541 1 0 CHAFHN Cc1ccc([C@H]2CN(C)Cc3ccccc32)cc1F ZINC000038393014 174140867 /nfs/dbraw/zinc/14/08/67/174140867.db2.gz LZYIBOJIMRPXNJ-MRXNPFEDSA-N 0 3 255.336 3.711 1 0 CHAFHN Cc1ccc(C(=O)[C@H](C)NC(C)(C)C)cc1Cl ZINC000045246039 175336382 /nfs/dbraw/zinc/33/63/82/175336382.db2.gz ABPSWEJOHYDZDP-JTQLQIEISA-N 0 3 253.773 3.608 1 0 in-vitro CHAFHN CN([C@@H]1CC(=O)c2ccccc21)[C@@H]1CCc2ccccc2C1 ZINC000045314825 175357457 /nfs/dbraw/zinc/35/74/57/175357457.db2.gz JDSSYTXEXBCUIC-VQIMIIECSA-N 0 3 291.394 3.803 1 0 CHAFHN Cc1cccc(C)c1-c1ccc2c(c1)OC[C@H](N(C)C)C2 ZINC000045337654 175360625 /nfs/dbraw/zinc/36/06/25/175360625.db2.gz IGHWTHSZUYPPRK-QGZVFWFLSA-N 0 3 281.399 3.836 1 0 CHAFHN CCCCCN1CCC[C@@H]1C(=O)Nc1ccccc1C ZINC000096927488 185131076 /nfs/dbraw/zinc/13/10/76/185131076.db2.gz ZVJMDVXJOBEMJR-MRXNPFEDSA-N 0 3 274.408 3.588 1 0 CHAFHN CN(C)CCOc1ccc(/C=C/c2ccccc2)cc1 ZINC000038340468 174140377 /nfs/dbraw/zinc/14/03/77/174140377.db2.gz WGJPQRLFYGWXOB-CMDGGOBGSA-N 0 3 267.372 3.797 1 0 CHAFHN Cc1cccc(C)c1-c1ccc2c(c1)OC[C@@H](N(C)C)C2 ZINC000045337656 175360835 /nfs/dbraw/zinc/36/08/35/175360835.db2.gz IGHWTHSZUYPPRK-KRWDZBQOSA-N 0 3 281.399 3.836 1 0 CHAFHN CCc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1cccc(O)c1 ZINC000071294897 176112229 /nfs/dbraw/zinc/11/22/29/176112229.db2.gz AYXNDTUKYAJWFL-SFHVURJKSA-N 0 3 292.382 3.671 1 0 CHAFHN Cc1ccccc1NC(=O)[C@H]1CCCN1C1CCCCC1 ZINC000096927493 185131606 /nfs/dbraw/zinc/13/16/06/185131606.db2.gz ABZSBKWRBWLSFQ-QGZVFWFLSA-N 0 3 286.419 3.731 1 0 CHAFHN Cc1nc2cc(CN3CCC[C@H]3c3ccccn3)ccc2[nH]1 ZINC000020637957 171268518 /nfs/dbraw/zinc/26/85/18/171268518.db2.gz ZIFHWDBIXBPEEX-SFHVURJKSA-N 0 3 292.386 3.603 1 0 CHAFHN Cc1nc2ccc(CN3CCC[C@H]3c3ccccn3)cc2[nH]1 ZINC000020637957 171268520 /nfs/dbraw/zinc/26/85/20/171268520.db2.gz ZIFHWDBIXBPEEX-SFHVURJKSA-N 0 3 292.386 3.603 1 0 CHAFHN CCC(=O)N(c1ccc(C)cc1)[C@H]1CCCC[C@@H]1N(C)C ZINC000028243508 171553742 /nfs/dbraw/zinc/55/37/42/171553742.db2.gz XLHDIPVJAPIWOD-IRXDYDNUSA-N 0 3 288.435 3.611 1 0 CHAFHN CN1CC[C@H]2[C@@H](C1)c1ccccc1N2/C=C/c1ccccc1 ZINC000045336454 175361004 /nfs/dbraw/zinc/36/10/04/175361004.db2.gz IESQFAFNQAYROM-SZNDVJGKSA-N 0 3 290.410 3.965 1 0 CHAFHN COc1ccc2c(c1)CCN(C)[C@H]2Cc1ccccc1C ZINC000045354094 175361954 /nfs/dbraw/zinc/36/19/54/175361954.db2.gz JVAVTGGGYFPSIB-IBGZPJMESA-N 0 3 281.399 3.775 1 0 CHAFHN CCN(CC)C12C[C@H]3CC(C[C@@H](C1)c1ccccc13)O2 ZINC000045372369 175364851 /nfs/dbraw/zinc/36/48/51/175364851.db2.gz ARZLQJIBNHYLNB-FLOBVVSRSA-N 0 3 271.404 3.878 1 0 CHAFHN CN1CCc2ccccc2Cc2c[nH]c3cccc(c23)C1 ZINC000049110451 524002701 /nfs/dbraw/zinc/00/27/01/524002701.db2.gz IIKPRPQRMUVZMA-UHFFFAOYSA-N 0 3 276.383 3.747 1 0 CHAFHN COc1ccc2c(c1)CN(C)C[C@H]2c1cccc(C)c1 ZINC000095562506 185009236 /nfs/dbraw/zinc/00/92/36/185009236.db2.gz KYUYTLMYZDCTDV-SFHVURJKSA-N 0 3 267.372 3.581 1 0 CHAFHN CCOc1ccc2c(c1)CN(C)C[C@H]2c1ccccc1 ZINC000095559573 185009240 /nfs/dbraw/zinc/00/92/40/185009240.db2.gz PUZGOXIAHPOFIX-SFHVURJKSA-N 0 3 267.372 3.663 1 0 CHAFHN CCCCC1=Cc2cc3c(cc2[C@@H]1N(C)C)OCO3 ZINC000005351536 170088600 /nfs/dbraw/zinc/08/86/00/170088600.db2.gz GDMBWXQVZUIAPI-MRXNPFEDSA-N 0 3 259.349 3.605 1 0 CHAFHN O=C1c2ccccc2[N+]([O-])=C1c1ccc(Cl)c(Cl)c1 ZINC000045258429 175337235 /nfs/dbraw/zinc/33/72/35/175337235.db2.gz HWVJECPAIUGBNE-UHFFFAOYSA-N 0 3 292.121 3.821 1 0 CHAFHN O=[N+]1c2ccccc2C([O-])=C1c1ccc(Cl)c(Cl)c1 ZINC000045258429 175337237 /nfs/dbraw/zinc/33/72/37/175337237.db2.gz HWVJECPAIUGBNE-UHFFFAOYSA-N 0 3 292.121 3.821 1 0 CHAFHN COc1ccc2c(c1)CCCN(C)Cc1ccccc1C2 ZINC000045348487 175361690 /nfs/dbraw/zinc/36/16/90/175361690.db2.gz SDRGVAOUBSYRSJ-UHFFFAOYSA-N 0 3 281.399 3.664 1 0 CHAFHN N=C(NCc1cccc(Cl)c1)c1ccccc1F ZINC000013487843 170555465 /nfs/dbraw/zinc/55/54/65/170555465.db2.gz JLWXLBYWIQZISW-UHFFFAOYSA-N 0 3 262.715 3.594 1 0 CHAFHN CCC(=O)N(c1cccc(C)c1)[C@H]1CCCC[C@H]1N(C)C ZINC000028243547 171553737 /nfs/dbraw/zinc/55/37/37/171553737.db2.gz ROTHUOPHBZPFPX-SJORKVTESA-N 0 3 288.435 3.611 1 0 CHAFHN COc1ccc([C@H]2CN(C)Cc3sc(C)cc32)cc1 ZINC000038157532 174134637 /nfs/dbraw/zinc/13/46/37/174134637.db2.gz IBPZZHHNDGKYBF-OAHLLOKOSA-N 0 3 273.401 3.642 1 0 CHAFHN CN(C)Cc1cc2c(ccc(Cc3ccccc3)c2O)o1 ZINC000045302002 175355217 /nfs/dbraw/zinc/35/52/17/175355217.db2.gz VUHYIOAILSJKCP-UHFFFAOYSA-N 0 3 281.355 3.791 1 0 CHAFHN CCc1cc(OC)ccc1[C@@H]1Cc2ccccc2CN1C ZINC000045350007 175361781 /nfs/dbraw/zinc/36/17/81/175361781.db2.gz KTAAQEHLGMUIRW-IBGZPJMESA-N 0 3 281.399 3.987 1 0 CHAFHN CCOc1ccc2c(c1)CN(C)C[C@@H]2c1ccccc1 ZINC000095559572 185009230 /nfs/dbraw/zinc/00/92/30/185009230.db2.gz PUZGOXIAHPOFIX-GOSISDBHSA-N 0 3 267.372 3.663 1 0 CHAFHN COc1ccc([C@@H]2CN(C)Cc3sc(C)cc32)cc1 ZINC000038157533 174134493 /nfs/dbraw/zinc/13/44/93/174134493.db2.gz IBPZZHHNDGKYBF-HNNXBMFYSA-N 0 3 273.401 3.642 1 0 CHAFHN Cc1ccc([C@@H]2CN(C)Cc3ccccc32)cc1F ZINC000038393013 174141105 /nfs/dbraw/zinc/14/11/05/174141105.db2.gz LZYIBOJIMRPXNJ-INIZCTEOSA-N 0 3 255.336 3.711 1 0 CHAFHN N=C(N)c1cc2cc(-c3ccccc3)ccc2s1 ZINC000045367319 175362886 /nfs/dbraw/zinc/36/28/86/175362886.db2.gz RSJHKRMNCZGVCO-UHFFFAOYSA-N 0 3 252.342 3.852 1 0 CHAFHN C[C@@H](NCc1coc(-c2ccc(O)cc2)n1)C(C)(C)C ZINC000072183064 176335177 /nfs/dbraw/zinc/33/51/77/176335177.db2.gz GYFAQQVCDJRJGM-LLVKDONJSA-N 0 3 274.364 3.571 1 0 CHAFHN Cc1ccc2c(c1)CN(C)C[C@H]2c1ccc(F)cc1 ZINC000095562475 185009742 /nfs/dbraw/zinc/00/97/42/185009742.db2.gz APTVKHQLUJFYAC-KRWDZBQOSA-N 0 3 255.336 3.711 1 0 CHAFHN Cc1ccc2c(c1)CN(C)C[C@H]2c1cccc(F)c1 ZINC000038393010 174141029 /nfs/dbraw/zinc/14/10/29/174141029.db2.gz QREUWDKINMWLMS-KRWDZBQOSA-N 0 3 255.336 3.711 1 0 CHAFHN CN1CC[C@@H]2[C@@H](C1)c1ccccc1N2/C=C/c1ccccc1 ZINC000045336451 175360895 /nfs/dbraw/zinc/36/08/95/175360895.db2.gz IESQFAFNQAYROM-OUBQQWGRSA-N 0 3 290.410 3.965 1 0 CHAFHN CC(C)(N)c1nc2ccccc2n1Cc1ccc(Cl)cc1 ZINC000072118093 176319063 /nfs/dbraw/zinc/31/90/63/176319063.db2.gz HZQJGEVPEZEWGG-UHFFFAOYSA-N 0 3 299.805 3.932 1 0 CHAFHN CN1CCCC[C@H]1C[C@@H]1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C ZINC000040488570 174290101 /nfs/dbraw/zinc/29/01/01/174290101.db2.gz NOWNNISXKFTZKN-AYMQEEERSA-N 0 3 263.425 3.502 1 0 CHAFHN COc1c(C)cnc(CNc2ccc3nc(C)[nH]c3c2)c1C ZINC000095590655 185013738 /nfs/dbraw/zinc/01/37/38/185013738.db2.gz JXJOHCBKUZJHGY-UHFFFAOYSA-N 0 3 296.374 3.504 1 0 CHAFHN COc1cccc(-c2cccc([C@]3(C)NC(=N)CS3)c2)c1 ZINC000096906032 185128030 /nfs/dbraw/zinc/12/80/30/185128030.db2.gz HQOFZPLMGHLAJL-QGZVFWFLSA-N 0 3 298.411 3.639 1 0 CHAFHN COc1c2c(c(C)cc1C)C[C@](C)(c1ccccc1)[C@H]2N ZINC000026153245 171473258 /nfs/dbraw/zinc/47/32/58/171473258.db2.gz KTBULPPJPKQNMJ-RBUKOAKNSA-N 0 3 281.399 3.826 1 0 CHAFHN Cc1cccc2c1CN(C)C[C@H]2c1ccc(F)c(F)c1 ZINC000095563392 185010410 /nfs/dbraw/zinc/01/04/10/185010410.db2.gz RUBLHLUAVCRNAN-HNNXBMFYSA-N 0 3 273.326 3.851 1 0 CHAFHN C[n+]1c(/C=C/c2ccc([O-])cc2)ccc2ccccc21 ZINC000005258883 170080908 /nfs/dbraw/zinc/08/09/08/170080908.db2.gz MHXPBDRJBLYRCN-UHFFFAOYSA-O 0 3 262.332 3.540 3 0 CHAFHN CN1Cc2ccc(O)cc2[C@@]12CCCCc1ccccc12 ZINC000027655519 171527904 /nfs/dbraw/zinc/52/79/04/171527904.db2.gz LYZOARALFKSOKJ-IBGZPJMESA-N 0 3 279.383 3.808 1 0 CHAFHN Fc1ccc(-c2nc(C3CCCC3)nc3c2CNCC3)cc1 ZINC000029126541 171586943 /nfs/dbraw/zinc/58/69/43/171586943.db2.gz JHWYCTGSHIXUNV-UHFFFAOYSA-N 0 3 297.377 3.586 1 0 CHAFHN CCCCCN1CCC[C@H]1C(=O)Nc1ccccc1C ZINC000096927489 185130698 /nfs/dbraw/zinc/13/06/98/185130698.db2.gz ZVJMDVXJOBEMJR-INIZCTEOSA-N 0 3 274.408 3.588 1 0 CHAFHN CC(C)=CCN[C@@H](C)Cn1c(=S)[nH]c2ccccc21 ZINC000027630009 171524814 /nfs/dbraw/zinc/52/48/14/171524814.db2.gz ZWEYTKILZXURNB-LBPRGKRZSA-N 0 3 275.421 3.643 1 0 CHAFHN C[C@H](NCc1coc(-c2ccc(O)cc2)n1)C(C)(C)C ZINC000072183063 176335193 /nfs/dbraw/zinc/33/51/93/176335193.db2.gz GYFAQQVCDJRJGM-NSHDSACASA-N 0 3 274.364 3.571 1 0 CHAFHN COc1ccc(Oc2ccccc2CN(C)C)cc1 ZINC000040414177 174254862 /nfs/dbraw/zinc/25/48/62/174254862.db2.gz YZSUSCODCJEDGG-UHFFFAOYSA-N 0 3 257.333 3.549 1 0 CHAFHN Cc1cc(C(=O)[C@H](C)NC(C)(C)C)ccc1Br ZINC000045246041 175336482 /nfs/dbraw/zinc/33/64/82/175336482.db2.gz PFEJBPNFLAFPKN-JTQLQIEISA-N 0 3 298.224 3.717 1 0 in-vitro CHAFHN CN(Cc1coc(-c2ccco2)n1)C1CCCCC1 ZINC000072103100 176315704 /nfs/dbraw/zinc/31/57/04/176315704.db2.gz CVBBRSMEHAMUAE-UHFFFAOYSA-N 0 3 260.337 3.699 1 0 CHAFHN C[C@H]([C@@H](O)c1ccccc1)N(C)C/C=C\c1ccccc1 ZINC000011678336 560211442 /nfs/dbraw/zinc/21/14/42/560211442.db2.gz YMJMZFPZRVMNCH-UADXBAOUSA-N 0 3 281.399 3.754 1 0 in-vitro CHAFHN [O-]c1ccc(C[N@@H+]2CC[C@@H]3CCCC[C@@H]3C2)c2cccnc12 ZINC000095565535 185010230 /nfs/dbraw/zinc/01/02/30/185010230.db2.gz DINRXEVRIACUOW-LSDHHAIUSA-N 0 3 296.414 3.953 1 0 CHAFHN [O-]c1ccc(C[N@H+]2CC[C@@H]3CCCC[C@@H]3C2)c2cccnc12 ZINC000095565535 185010231 /nfs/dbraw/zinc/01/02/31/185010231.db2.gz DINRXEVRIACUOW-LSDHHAIUSA-N 0 3 296.414 3.953 1 0 CHAFHN Cc1cccc2c1CN(C)C[C@@H]2c1ccc(F)c(F)c1 ZINC000095563391 185010399 /nfs/dbraw/zinc/01/03/99/185010399.db2.gz RUBLHLUAVCRNAN-OAHLLOKOSA-N 0 3 273.326 3.851 1 0 CHAFHN Cc1cc([C@H]2CN(C)Cc3ccccc32)ccc1F ZINC000095563357 185010777 /nfs/dbraw/zinc/01/07/77/185010777.db2.gz OBNBMYWZKYYXNS-MRXNPFEDSA-N 0 3 255.336 3.711 1 0 CHAFHN CCCCCCN1CCC[C@@H]1C(=O)Nc1ccccc1C ZINC000096927490 185131236 /nfs/dbraw/zinc/13/12/36/185131236.db2.gz MYBPVOLTQKMVJS-QGZVFWFLSA-N 0 3 288.435 3.978 1 0 CHAFHN Cc1ccc(C[NH2+]Cc2ccc([O-])c3ncccc23)cc1 ZINC000040402826 174253796 /nfs/dbraw/zinc/25/37/96/174253796.db2.gz NBMGFSVUCFXOOP-UHFFFAOYSA-N 0 3 278.355 3.539 1 0 CHAFHN COc1cc(O)cc2c1CN(Cc1ccccc1)C(C)(C)C2 ZINC000040420875 174258053 /nfs/dbraw/zinc/25/80/53/174258053.db2.gz NPSJFNHGIVQSKO-UHFFFAOYSA-N 0 3 297.398 3.738 1 0 CHAFHN Clc1ccc2c(c1)[C@@H]1CN(Cc3ccccc3)C[C@@H]1CO2 ZINC000040651382 174364835 /nfs/dbraw/zinc/36/48/35/174364835.db2.gz BVNLTQWFLUIWRX-RHSMWYFYSA-N 0 3 299.801 3.948 1 0 CHAFHN COc1ccc(O[C@H]2C[C@@H](N(C)C)c3ccccc32)cc1 ZINC000045495496 524989060 /nfs/dbraw/zinc/98/90/60/524989060.db2.gz DQMYTSCZLQLEID-MSOLQXFVSA-N 0 3 283.371 3.822 1 0 CHAFHN [O-]c1ccc(C[NH2+][C@@H]2CCc3ccccc32)c2cccnc12 ZINC000095565790 185010629 /nfs/dbraw/zinc/01/06/29/185010629.db2.gz IPOJDISBLICLPS-QGZVFWFLSA-N 0 3 290.366 3.718 1 0 CHAFHN CCCCN1CCN(c2cccc3ccccc32)CC1 ZINC000028762429 134753361 /nfs/dbraw/zinc/75/33/61/134753361.db2.gz PKKYLYUHKIVDGQ-UHFFFAOYSA-N 0 3 268.404 3.762 1 0 CHAFHN N=C(N)Nc1c2cc(Cl)ccc2[nH]c1Cc1ccccc1 ZINC000028713393 171572021 /nfs/dbraw/zinc/57/20/21/171572021.db2.gz YGCKSGSYBABFJJ-UHFFFAOYSA-N 0 3 298.777 3.717 1 0 CHAFHN CCc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1cccc(O)c1 ZINC000071294898 176112140 /nfs/dbraw/zinc/11/21/40/176112140.db2.gz AYXNDTUKYAJWFL-GOSISDBHSA-N 0 3 292.382 3.671 1 0 CHAFHN CCCCN1CCC[C@@H]1C(=O)Nc1c(C)cccc1C ZINC000096927500 185131617 /nfs/dbraw/zinc/13/16/17/185131617.db2.gz ZQENSTSMSQWYMI-OAHLLOKOSA-N 0 3 274.408 3.506 1 0 CHAFHN Fc1cccc(-c2nc(CN[C@@H]3C[C@H]4CC[C@@H]3C4)co2)c1 ZINC000072180657 176334543 /nfs/dbraw/zinc/33/45/43/176334543.db2.gz MMZBZXRXPVLCGE-HWWQOWPSSA-N 0 3 286.350 3.759 1 0 CHAFHN CCCCCCN1CCC[C@H]1C(=O)Nc1ccccc1C ZINC000096927491 185131548 /nfs/dbraw/zinc/13/15/48/185131548.db2.gz MYBPVOLTQKMVJS-KRWDZBQOSA-N 0 3 288.435 3.978 1 0 CHAFHN Cc1nc2cc(CN3CCC[C@@H]3c3ccccn3)ccc2[nH]1 ZINC000020637953 171268475 /nfs/dbraw/zinc/26/84/75/171268475.db2.gz ZIFHWDBIXBPEEX-GOSISDBHSA-N 0 3 292.386 3.603 1 0 CHAFHN Cc1nc2ccc(CN3CCC[C@@H]3c3ccccn3)cc2[nH]1 ZINC000020637953 171268476 /nfs/dbraw/zinc/26/84/76/171268476.db2.gz ZIFHWDBIXBPEEX-GOSISDBHSA-N 0 3 292.386 3.603 1 0 CHAFHN CCC(=O)N(c1ccccc1Cl)[C@H]1CCC[C@@H]1N(C)C ZINC000028239724 171553208 /nfs/dbraw/zinc/55/32/08/171553208.db2.gz GESQWVZHOYQTJU-GJZGRUSLSA-N 0 3 294.826 3.566 1 0 CHAFHN CN(C)C[C@@H]1C[C@@H]2c3ccccc3Oc3ccccc3[C@@H]2O1 ZINC000038352832 174140897 /nfs/dbraw/zinc/14/08/97/174140897.db2.gz KUCRPWOVGMMXDP-CRFBAAHOSA-N 0 3 295.382 3.968 1 0 CHAFHN CN([C@@H]1CC(=O)c2ccccc21)[C@H]1CCc2ccccc2C1 ZINC000045314829 175357577 /nfs/dbraw/zinc/35/75/77/175357577.db2.gz JDSSYTXEXBCUIC-QFBILLFUSA-N 0 3 291.394 3.803 1 0 CHAFHN N=C(N)c1cc2ccc(OCc3cccs3)cc2s1 ZINC000045358298 175362196 /nfs/dbraw/zinc/36/21/96/175362196.db2.gz HMOXMZSYJXHPOX-UHFFFAOYSA-N 0 3 288.397 3.826 1 0 CHAFHN [O-]c1ccc(C[NH2+][C@H]2CCc3ccccc32)c2cccnc12 ZINC000095565789 185010764 /nfs/dbraw/zinc/01/07/64/185010764.db2.gz IPOJDISBLICLPS-KRWDZBQOSA-N 0 3 290.366 3.718 1 0 CHAFHN COc1cccc(-c2cccc([C@@]3(C)NC(=N)CS3)c2)c1 ZINC000096906031 185128089 /nfs/dbraw/zinc/12/80/89/185128089.db2.gz HQOFZPLMGHLAJL-KRWDZBQOSA-N 0 3 298.411 3.639 1 0 CHAFHN CN1Cc2ccccc2[C@H](c2ccc(Cl)cc2)C1 ZINC000038600041 174149493 /nfs/dbraw/zinc/14/94/93/174149493.db2.gz UIVAIANIXTWVHO-INIZCTEOSA-N 0 3 257.764 3.917 1 0 CHAFHN CCc1cc(OC)ccc1[C@H]1Cc2ccccc2CN1C ZINC000045350010 175361881 /nfs/dbraw/zinc/36/18/81/175361881.db2.gz KTAAQEHLGMUIRW-LJQANCHMSA-N 0 3 281.399 3.987 1 0 CHAFHN Nc1ncc(-c2ccccc2)n1CCCc1ccccc1 ZINC000072105140 176316233 /nfs/dbraw/zinc/31/62/33/176316233.db2.gz XRQHIOQNCUZJBE-UHFFFAOYSA-N 0 3 277.371 3.765 1 0 CHAFHN Cc1cccc(Cn2c3ccccc3nc2C(C)(C)N)c1 ZINC000072116712 176318668 /nfs/dbraw/zinc/31/86/68/176318668.db2.gz FCSWVNRAEIIBCW-UHFFFAOYSA-N 0 3 279.387 3.587 1 0 CHAFHN Cc1c(O[C@@H](C)c2ccccc2)cccc1N1CCNCC1 ZINC000040937770 134875128 /nfs/dbraw/zinc/87/51/28/134875128.db2.gz QUJJFIRUSWFDCL-INIZCTEOSA-N 0 3 296.414 3.545 1 0 CHAFHN Cc1cc(C(=O)[C@@H](C)NC(C)(C)C)ccc1Br ZINC000045246040 175336502 /nfs/dbraw/zinc/33/65/02/175336502.db2.gz PFEJBPNFLAFPKN-SNVBAGLBSA-N 0 3 298.224 3.717 1 0 in-vitro CHAFHN C[C@@H](NC1CCCC1)C(=O)c1cccc(Br)c1 ZINC000045368151 175363218 /nfs/dbraw/zinc/36/32/18/175363218.db2.gz ZZWUEOYQVWAKCJ-SNVBAGLBSA-N 0 3 296.208 3.553 1 0 in-vivo CHAFHN CCCCN1CCC[C@H]1C(=O)Nc1ccc(C)cc1C ZINC000096927503 185131676 /nfs/dbraw/zinc/13/16/76/185131676.db2.gz AACTVZJJNRYGCM-INIZCTEOSA-N 0 3 274.408 3.506 1 0 CHAFHN CN1CC[C@H]2c3ccccc3C(c3ccccc3)=C2C1 ZINC000005966695 170163957 /nfs/dbraw/zinc/16/39/57/170163957.db2.gz BLHVBCNLGBEOEO-INIZCTEOSA-N 0 3 261.368 3.921 1 0 CHAFHN C[C@H](NC1CCCC1)C(=O)c1cccc(Br)c1 ZINC000045368146 175362914 /nfs/dbraw/zinc/36/29/14/175362914.db2.gz ZZWUEOYQVWAKCJ-JTQLQIEISA-N 0 3 296.208 3.553 1 0 in-vivo CHAFHN c1scc2c1CCOC21CCN(Cc2ccccc2)CC1 ZINC000095555799 185008195 /nfs/dbraw/zinc/00/81/95/185008195.db2.gz PLSSOIAPXIDXEA-UHFFFAOYSA-N 0 3 299.439 3.812 1 0 CHAFHN COc1ccc2c(c1)CN(C)C[C@@H]2c1cccc(C)c1 ZINC000095562507 185009416 /nfs/dbraw/zinc/00/94/16/185009416.db2.gz KYUYTLMYZDCTDV-GOSISDBHSA-N 0 3 267.372 3.581 1 0 CHAFHN CCCCN1CCC[C@H]1C(=O)Nc1c(C)cccc1C ZINC000096927501 185130852 /nfs/dbraw/zinc/13/08/52/185130852.db2.gz ZQENSTSMSQWYMI-HNNXBMFYSA-N 0 3 274.408 3.506 1 0 CHAFHN CCCc1cc2ccccc2nc1SCCN(C)C ZINC000026383873 171481634 /nfs/dbraw/zinc/48/16/34/171481634.db2.gz ZBDMBROZBJQTSA-UHFFFAOYSA-N 0 3 274.433 3.841 1 0 CHAFHN Cc1cc([C@@H]2CN(C)Cc3ccccc32)ccc1F ZINC000095563356 185010579 /nfs/dbraw/zinc/01/05/79/185010579.db2.gz OBNBMYWZKYYXNS-INIZCTEOSA-N 0 3 255.336 3.711 1 0 CHAFHN Cc1cc(NCCc2ccccc2)[nH]c2cc(=O)ccc1-2 ZINC000004961187 170045611 /nfs/dbraw/zinc/04/56/11/170045611.db2.gz YJWGXBZKPSPMEY-UHFFFAOYSA-N 0 3 278.355 3.903 1 0 CHAFHN COc1ccc2c(c1)[C@@H]1c3ccccc3CCN1CCC2 ZINC000006411822 170199489 /nfs/dbraw/zinc/19/94/89/170199489.db2.gz YBVQWCLPAZYLFG-IBGZPJMESA-N 0 3 279.383 3.589 1 0 CHAFHN C/C=C/C=C/C1=NCCc2cc(OCCC)ccc21 ZINC000045302822 175355398 /nfs/dbraw/zinc/35/53/98/175355398.db2.gz HLJGKCYWCOYHCC-TWTPFVCWSA-N 0 3 255.361 3.953 1 0 CHAFHN CC(C)[C@@H](C)NCc1coc(-c2cccc(F)c2)n1 ZINC000072182005 176335343 /nfs/dbraw/zinc/33/53/43/176335343.db2.gz CCZLELHNRYURCH-LLVKDONJSA-N 0 3 262.328 3.615 1 0 CHAFHN Cc1ccc2c(c1)CN(C)C[C@@H]2c1ccc(F)c(F)c1 ZINC000095564212 185010597 /nfs/dbraw/zinc/01/05/97/185010597.db2.gz WUPUWAHXLJUMFK-OAHLLOKOSA-N 0 3 273.326 3.851 1 0 CHAFHN CN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1 ZINC000095580835 185011210 /nfs/dbraw/zinc/01/12/10/185011210.db2.gz NTSBDQLGAZMMFC-NSHDSACASA-N 0 3 256.176 3.969 1 0 CHAFHN CCCCN1CCC[C@@H]1C(=O)Nc1ccc(C)cc1C ZINC000096927502 185130737 /nfs/dbraw/zinc/13/07/37/185130737.db2.gz AACTVZJJNRYGCM-MRXNPFEDSA-N 0 3 274.408 3.506 1 0 CHAFHN CN(C)CCOc1cc(-c2ccccc2)c2ccccc2n1 ZINC000028772272 171574769 /nfs/dbraw/zinc/57/47/69/171574769.db2.gz KZQISXWXUJWVFG-UHFFFAOYSA-N 0 3 292.382 3.842 1 0 CHAFHN CN1CCc2cccc3[nH]cc(c32)Cc2ccccc2CC1 ZINC000049112904 524002899 /nfs/dbraw/zinc/00/28/99/524002899.db2.gz MSXGPWPTXORIBR-UHFFFAOYSA-N 0 3 290.410 3.789 1 0 CHAFHN C[C@@H]([C@@H](O)c1ccccc1)N(C)C/C=C\c1ccccc1 ZINC000011678329 560211463 /nfs/dbraw/zinc/21/14/63/560211463.db2.gz YMJMZFPZRVMNCH-YKMODHABSA-N 0 3 281.399 3.754 1 0 in-vitro CHAFHN CC1(C)[C@@H]2C[C@H]1C(CN1CCN(c3ccccc3)CC1)=CC2 ZINC000001226575 567836464 /nfs/dbraw/zinc/83/64/64/567836464.db2.gz IBBLDXNBVZYDIY-HKUYNNGSSA-N 0 3 296.458 3.801 1 0 CHAFHN c1ccc(CN2CCC3(CC2)OCc2ccccc2O3)cc1 ZINC000045285450 175353681 /nfs/dbraw/zinc/35/36/81/175353681.db2.gz YYUPFHGOZHWFOC-UHFFFAOYSA-N 0 3 295.382 3.588 1 0 CHAFHN CC(C)(N)c1nc2ccccc2n1Cc1cccc(Cl)c1 ZINC000072118947 176319658 /nfs/dbraw/zinc/31/96/58/176319658.db2.gz JIOCZDFWISBMHU-UHFFFAOYSA-N 0 3 299.805 3.932 1 0 CHAFHN c1cc(OCCN2CCCC2)sc1Cc1ccccc1 ZINC000013805485 581092087 /nfs/dbraw/zinc/09/20/87/581092087.db2.gz FKBIPEOJXNARMX-UHFFFAOYSA-N 0 3 287.428 3.814 1 0 CHAFHN CN(C)C/C=C(/c1ccc(Cl)cc1)c1cccnc1 ZINC000029315194 171593320 /nfs/dbraw/zinc/59/33/20/171593320.db2.gz QXQBWLODWRRSQJ-SXGWCWSVSA-N 0 3 272.779 3.728 1 0 CHAFHN CCC12C[C@H]3C[C@@H](C1)CC(NCc1ccccc1)(C3)O2 ZINC000040424576 174258472 /nfs/dbraw/zinc/25/84/72/174258472.db2.gz XTEMYVVPKUVWFE-OQSMONGASA-N 0 3 271.404 3.862 1 0 CHAFHN O[C@@]1(c2cccc(C(F)(F)F)c2)CCN2CCCC[C@@H]2C1 ZINC000006092338 170174989 /nfs/dbraw/zinc/17/49/89/170174989.db2.gz OABKVAHOXRFSNU-CABCVRRESA-N 0 3 299.336 3.541 1 0 CHAFHN CC(C)[C@H](C)NCc1coc(-c2cccc(F)c2)n1 ZINC000072182006 176335183 /nfs/dbraw/zinc/33/51/83/176335183.db2.gz CCZLELHNRYURCH-NSHDSACASA-N 0 3 262.328 3.615 1 0 CHAFHN CN1Cc2sc(N)cc2[C@@H](c2ccc(Cl)cc2)C1 ZINC000052541802 524029101 /nfs/dbraw/zinc/02/91/01/524029101.db2.gz XBQLTAVVMUKUQK-GFCCVEGCSA-N 0 3 278.808 3.561 1 0 CHAFHN Clc1ccc(CN2CCN=C2c2ccccc2)cc1 ZINC000033824877 171821606 /nfs/dbraw/zinc/82/16/06/171821606.db2.gz COGQMVFTYVICRE-UHFFFAOYSA-N 0 3 270.763 3.602 1 0 CHAFHN CN1CCCC[C@@H]1C[C@@H]1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C ZINC000040488571 174290417 /nfs/dbraw/zinc/29/04/17/174290417.db2.gz NOWNNISXKFTZKN-XJIUQZFPSA-N 0 3 263.425 3.502 1 0 CHAFHN