smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[NH+](CCCC)CCCOc1ccc(-c2cn3cccc([O-])c3n2)cc1 ZINC000001533188 209331993 /nfs/dbraw/zinc/33/19/93/209331993.db2.gz IUAMCFKBIUDPDK-UHFFFAOYSA-N 0 3 395.547 5.378 1 0 GKAFHN CCc1ccc(NC(=S)NC2C[C@H]3CCC[C@@H](C2)N3Cc2ccccc2)cc1 ZINC000004857205 204083631 /nfs/dbraw/zinc/08/36/31/204083631.db2.gz IHZFFUAIKZYKBM-NOTZXAQLSA-N 0 3 393.600 5.121 3 0 GKAFHN CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(SC)cc3)ccc2n1 ZINC000036351811 205012608 /nfs/dbraw/zinc/01/26/08/205012608.db2.gz JNONJSIKAPDJDJ-KPKJPENVSA-N 0 3 377.513 5.143 1 0 GKAFHN CCOc1ccc(C[C@@H](c2ccccc2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000039233856 205040324 /nfs/dbraw/zinc/04/03/24/205040324.db2.gz NBTRECRPSBFNAA-SANMLTNESA-N 0 3 392.587 5.319 1 0 GKAFHN Clc1cccc(C[C@H](c2ccccc2)N2CCN(C3CCCCC3)CC2)c1 ZINC000039233864 205041213 /nfs/dbraw/zinc/04/12/13/205041213.db2.gz ZDPSAPIPOJPXOT-XMMPIXPASA-N 0 3 382.979 5.574 1 0 GKAFHN CN(C)Cc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1 ZINC000038149564 205036194 /nfs/dbraw/zinc/03/61/94/205036194.db2.gz LGNYZPUXFBYIAH-UHFFFAOYSA-N 0 3 387.527 5.360 1 0 GKAFHN CN1CCC[C@@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(F)cc1 ZINC000043121812 205082669 /nfs/dbraw/zinc/08/26/69/205082669.db2.gz MIPXTJDEJCSPKE-OAQYLSRUSA-N 0 3 388.446 5.323 1 0 GKAFHN CC(C)(N[C@@H]1CCCc2c3cc(Br)ccc3[nH]c21)c1ccccc1 ZINC000040973799 205077420 /nfs/dbraw/zinc/07/74/20/205077420.db2.gz KMRFGWZXNWGTRR-LJQANCHMSA-N 0 3 383.333 5.833 1 0 GKAFHN CSc1ccc(CN2CC[C@@](C)(Oc3cnc(Cl)c4ccccc34)C2)cc1 ZINC000061907972 205184079 /nfs/dbraw/zinc/18/40/79/205184079.db2.gz TXUHDBFNUOEKLU-JOCHJYFZSA-N 0 3 398.959 5.654 3 0 GKAFHN COC(=O)[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1Cc1ccccc1 ZINC000064245728 205189484 /nfs/dbraw/zinc/18/94/84/205189484.db2.gz OZULDLRLQNGRLF-WOJBJXKFSA-N 0 3 392.326 5.305 1 0 GKAFHN CC[C@@H](C)[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1cccc(F)c1 ZINC000072118443 205304157 /nfs/dbraw/zinc/30/41/57/205304157.db2.gz XIQRGCICEOZHEU-ZMZPIMSZSA-N 0 3 380.294 5.576 1 0 GKAFHN CC[C@H](C)[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1cccc(F)c1 ZINC000072118444 205305442 /nfs/dbraw/zinc/30/54/42/205305442.db2.gz XIQRGCICEOZHEU-VOJFVSQTSA-N 0 3 380.294 5.576 1 0 GKAFHN CC1=Nc2ccc(Cl)cc2[C@@H](c2cccc(F)c2)N1CCN1CCCCC1 ZINC000072125770 205307201 /nfs/dbraw/zinc/30/72/01/205307201.db2.gz LIPVOQPZUZZUSD-JOCHJYFZSA-N 0 3 385.914 5.420 1 0 GKAFHN CN1CCC(Oc2ccc3cc(-c4cc5ccccc5s4)c(=O)oc3c2)CC1 ZINC000084724720 205399063 /nfs/dbraw/zinc/39/90/63/205399063.db2.gz LWNCYKLFXNAHBB-UHFFFAOYSA-N 0 3 391.492 5.148 1 0 GKAFHN Cc1c(-c2ccc(Cl)cc2)noc1C1CCN(CCc2ccccc2)CC1 ZINC000002572468 206422129 /nfs/dbraw/zinc/42/21/29/206422129.db2.gz CCWCGSVNRVVPNM-UHFFFAOYSA-N 0 3 380.919 5.726 1 0 GKAFHN Brc1ccc(-c2nc(CNC3C4CC5CC(C4)CC3C5)co2)cc1 ZINC000072185986 211083095 /nfs/dbraw/zinc/08/30/95/211083095.db2.gz SCLDFQWUNZVMFI-UHFFFAOYSA-N 0 3 387.321 5.018 1 0 GKAFHN N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1cccc(F)c1)c1cccc(F)c1 ZINC000022941576 207266779 /nfs/dbraw/zinc/26/67/79/207266779.db2.gz NDHIHCJLIOJISG-FCHUYYIVSA-N 0 3 398.884 5.482 1 0 GKAFHN N[C@@H](c1cccc(C(F)(F)F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1 ZINC000022941543 207267046 /nfs/dbraw/zinc/26/70/46/207267046.db2.gz GAEAFMJGLPCGOT-VXKWHMMOSA-N 0 3 396.456 5.569 1 0 GKAFHN OC1(c2ccccc2)CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000028708203 207346507 /nfs/dbraw/zinc/34/65/07/207346507.db2.gz SOLFPCMRRJJYRY-QHCPKHFHSA-N 0 3 377.915 5.413 1 0 GKAFHN CN(C)[C@@H]1CCC[C@H]1N(C(=O)C1CCCCC1)c1ccc(Cl)c(Cl)c1 ZINC000028235035 207338541 /nfs/dbraw/zinc/33/85/41/207338541.db2.gz FYCAIZDAJDBIFC-RTBURBONSA-N 0 3 383.363 5.389 1 0 GKAFHN C[C@H]1c2c3cc(C(F)(F)F)ccc3[nH]c2C[C@H]2CCN(Cc3ccccc3)C[C@H]12 ZINC000073164970 208032545 /nfs/dbraw/zinc/03/25/45/208032545.db2.gz AJMLLQGJLSFTSX-WRWLIDTKSA-N 0 3 398.472 5.985 1 0 GKAFHN COc1ccc2occ(CN3[C@@H]4CC[C@H]3C[C@](O)(c3ccc(Cl)cc3)C4)c2c1 ZINC000101185423 208388140 /nfs/dbraw/zinc/38/81/40/208388140.db2.gz WKTBGKZXPNQGKA-MOJGAOKDSA-N 0 3 397.902 5.109 1 0 GKAFHN Fc1ccc(CN[C@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1 ZINC000013489687 221270440 /nfs/dbraw/zinc/27/04/40/221270440.db2.gz PZUVPFOEYUKFCA-BJKOFHAPSA-N 0 3 375.487 5.295 1 0 GKAFHN CSc1ccc(-c2sc([N-]c3ccccc3)n[n+]2-c2ccc(F)cc2)cc1 ZINC000015936845 221352740 /nfs/dbraw/zinc/35/27/40/221352740.db2.gz GFSAUOHMHPRKDM-UHFFFAOYSA-N 0 3 394.520 5.691 3 0 GKAFHN Fc1ccc2c(c1)Sc1cnc3ccccc3c1N2CCN1CCCCC1 ZINC000098082845 136188829 /nfs/dbraw/zinc/18/88/29/136188829.db2.gz MSZCESMNLIFVNY-UHFFFAOYSA-N 0 3 379.504 5.463 1 0 GKAFHN Cc1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)c3ccccc32)cc1 ZINC000103266313 136191066 /nfs/dbraw/zinc/19/10/66/136191066.db2.gz ANTKZYDHRRUZLZ-UHFFFAOYSA-N 0 3 381.523 5.261 1 0 GKAFHN Cc1cccc(-n2cc(CN3CCN(c4ccccc4)CC3)c3ccccc32)c1C ZINC000103265572 136191073 /nfs/dbraw/zinc/19/10/73/136191073.db2.gz REZUDELZCFIBPD-UHFFFAOYSA-N 0 3 395.550 5.570 1 0 GKAFHN Cc1cccc(-n2cc(CN3CCN(c4ccccc4)CC3)c3ccccc32)c1 ZINC000103266310 136191109 /nfs/dbraw/zinc/19/11/09/136191109.db2.gz CCIZOOPHGSKKTJ-UHFFFAOYSA-N 0 3 381.523 5.261 1 0 GKAFHN c1ccc([C@H]2Cc3ccccc3O[C@@H]2c2ccc(OCCN3CCCC3)cc2)cc1 ZINC000026942937 221649193 /nfs/dbraw/zinc/64/91/93/221649193.db2.gz AMSFCOQDMBAQPY-XNMGPUDCSA-N 0 3 399.534 5.621 1 0 GKAFHN Cc1cccc(-c2ccc3c(c2)[C@H]2C[C@@H]3CCN2Cc2ccc3c(c2)OCO3)c1 ZINC000061943043 222063958 /nfs/dbraw/zinc/06/39/58/222063958.db2.gz ZNSPQQGMNDMVKM-XUZZJYLKSA-N 0 3 383.491 5.825 1 0 GKAFHN CC(C)[C@@H](C)COC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C(C)C)C[C@H]2N(C)C1 ZINC000064528168 222072763 /nfs/dbraw/zinc/07/27/63/222072763.db2.gz GYZNHBCNOUUWNQ-ICGULJKJSA-N 0 3 396.575 5.018 1 0 GKAFHN CCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF ZINC000071329487 222181845 /nfs/dbraw/zinc/18/18/45/222181845.db2.gz LOHZCUIHMWMCRJ-DKZVUGQWSA-N 0 3 387.568 5.146 1 0 GKAFHN c1oc(-c2ccc(-c3ccccc3)cc2)nc1CNC1C2CC3CC(C2)CC1C3 ZINC000072100871 222205518 /nfs/dbraw/zinc/20/55/18/222205518.db2.gz LVTOENBSFBZRBC-UHFFFAOYSA-N 0 3 384.523 5.923 1 0 GKAFHN Clc1ccc(C[C@H]2Cc3ccccc3[C@H]2NCc2ccccc2)c(Cl)c1 ZINC000082159671 222313373 /nfs/dbraw/zinc/31/33/73/222313373.db2.gz BQZJSRHWHVIONO-XXBNENTESA-N 0 3 382.334 6.239 1 0 GKAFHN CN1CCCC[C@H]1CCN1c2ccccc2Sc2cc3ccccc3nc21 ZINC000096905661 536357192 /nfs/dbraw/zinc/35/71/92/536357192.db2.gz CKTUADCTOAJCNC-SFHVURJKSA-N 0 3 375.541 5.712 1 0 GKAFHN COc1cc(C)c(-c2ccc3c(c2OC)[C@@H](C)N[C@H](C)C3)c2cccc(O)c12 ZINC000015121564 560228749 /nfs/dbraw/zinc/22/87/49/560228749.db2.gz RUIMCCISFFPHCE-HUUCEWRRSA-N 0 3 377.484 5.133 1 0 biogenic,in-vitro GKAFHN CN(C)CCOc1ccc(C2=C(c3cccs3)CCOc3ccccc32)cc1 ZINC000040405918 581100039 /nfs/dbraw/zinc/10/00/39/581100039.db2.gz HQYSNGHACUNEIS-UHFFFAOYSA-N 0 3 391.536 5.430 1 0 GKAFHN COc1ccc(-c2sc([N-]c3cccc4ccccc43)n[n+]2C)c(C)c1C ZINC000015936918 210180073 /nfs/dbraw/zinc/18/00/73/210180073.db2.gz BRKSQNKLVYFCHA-UHFFFAOYSA-N 0 3 376.505 5.157 3 0 GKAFHN O[C@H](CN1[C@@H]2CC[C@H]1CC(c1ccccc1)C2)c1c(Cl)cccc1Cl ZINC000013766717 210090015 /nfs/dbraw/zinc/09/00/15/210090015.db2.gz YZSQCQQXQNXTIO-KVMCETHSSA-N 0 3 376.327 5.437 1 0 GKAFHN COc1ccc(-c2nc(C3=CCN(C)CC3)sc2-c2ccc(OC)cc2)cc1 ZINC000013735883 210086784 /nfs/dbraw/zinc/08/67/84/210086784.db2.gz YMQSMYMNAQEELV-UHFFFAOYSA-N 0 3 392.524 5.213 1 0 GKAFHN CN(C)CCSc1nc2ccc(Br)cc2cc1-c1ccccc1 ZINC000026296940 204840108 /nfs/dbraw/zinc/84/01/08/204840108.db2.gz SNWURFRULAXKKH-UHFFFAOYSA-N 0 3 387.346 5.318 1 0 GKAFHN C[C@H]1C[C@@H](NCc2coc(-c3ccc(Br)cc3)n2)CC(C)(C)C1 ZINC000072184147 205316895 /nfs/dbraw/zinc/31/68/95/205316895.db2.gz VIPDAASUYAPMCD-XJKSGUPXSA-N 0 3 377.326 5.409 1 0 GKAFHN C[C@H]1c2c3cc(C(F)(F)F)ccc3[nH]c2C[C@@H]2CCN(Cc3ccccc3)C[C@@H]12 ZINC000001912172 206394740 /nfs/dbraw/zinc/39/47/40/206394740.db2.gz AJMLLQGJLSFTSX-SYNHAJSKSA-N 0 3 398.472 5.985 1 0 GKAFHN COc1cccc(Cn2c3cc(Cl)c(Cl)cc3nc2[C@@H](N)CC(C)C)c1 ZINC000072118347 211069124 /nfs/dbraw/zinc/06/91/24/211069124.db2.gz VHOUXOHJUBFJBN-KRWDZBQOSA-N 0 3 392.330 5.446 1 0 GKAFHN CC[C@@H](C)[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(C)c1 ZINC000072118001 211068958 /nfs/dbraw/zinc/06/89/58/211068958.db2.gz NIORFVMISSGFFO-KUHUBIRLSA-N 0 3 375.438 5.458 1 0 GKAFHN O=C(c1cccs1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1 ZINC000013817814 207000414 /nfs/dbraw/zinc/00/04/14/207000414.db2.gz USJBKAJGBOUZJY-UHFFFAOYSA-N 0 3 376.525 5.060 1 0 GKAFHN CC(C)(C)c1ccc(CN2CCC([C@H]3CCc4ccccc4C3=O)CC2)cc1 ZINC000013734291 206996494 /nfs/dbraw/zinc/99/64/94/206996494.db2.gz ZEQHXVDOFWGIOA-XMMPIXPASA-N 0 3 375.556 5.641 1 0 GKAFHN CN1CCN([C@@H]2C[C@@H](c3ccc(Cl)cc3)c3ccc(Cl)cc32)CC1(C)C ZINC000022938087 207265713 /nfs/dbraw/zinc/26/57/13/207265713.db2.gz RKDGTQHEOBQEAS-PZJWPPBQSA-N 0 3 389.370 5.596 1 0 GKAFHN Fc1ccc([C@H]2C[C@H](N3CCN4CCCC[C@@H]4C3)c3cc(Cl)ccc32)cc1 ZINC000022937948 207266250 /nfs/dbraw/zinc/26/62/50/207266250.db2.gz GKDSUAQEAHBUGZ-LSWJPFSZSA-N 0 3 384.926 5.226 1 0 GKAFHN c1ccc([C@H]2Cc3ccccc3O[C@H]2c2ccc(OCCN3CCCC3)cc2)cc1 ZINC000026942929 207321538 /nfs/dbraw/zinc/32/15/38/207321538.db2.gz AMSFCOQDMBAQPY-VPUSJEBWSA-N 0 3 399.534 5.621 1 0 GKAFHN O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000013913053 221293078 /nfs/dbraw/zinc/29/30/78/221293078.db2.gz SELHCEQNHNORQG-QHCPKHFHSA-N 0 3 390.914 5.011 1 0 GKAFHN O=C1[C@H](c2ccc(Cl)cc2)CC=CCN1[C@@H](CN1CCCC1)c1ccccc1 ZINC000028394731 221675795 /nfs/dbraw/zinc/67/57/95/221675795.db2.gz UGUJJTMJDKJLOK-GOTSBHOMSA-N 0 3 394.946 5.049 1 0 GKAFHN CC(C)[C@H](C)COC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C(C)C)C[C@H]2N(C)C1 ZINC000064528169 222072555 /nfs/dbraw/zinc/07/25/55/222072555.db2.gz GYZNHBCNOUUWNQ-HGPLWSSJSA-N 0 3 396.575 5.018 1 0 GKAFHN CSc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1 ZINC000066147985 222139632 /nfs/dbraw/zinc/13/96/32/222139632.db2.gz WWBBFDGOQJQXFK-UHFFFAOYSA-N 0 3 388.536 5.219 1 0 GKAFHN C[C@@H]1[C@H]2C[C@@H](C[C@H]1NCc1coc(-c3ccc(Br)cc3)n1)C2(C)C ZINC000072102972 222205197 /nfs/dbraw/zinc/20/51/97/222205197.db2.gz SHHVPVJJONCICX-KBEZCGTCSA-N 0 3 389.337 5.264 1 0 GKAFHN CCC[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1cccc(OC)c1 ZINC000072118200 222206868 /nfs/dbraw/zinc/20/68/68/222206868.db2.gz CDUAZHUOJIZYLC-INIZCTEOSA-N 0 3 378.303 5.200 1 0 GKAFHN CCCN1CCc2cccc3c2[C@@H]1Cc1cccc(OC(=O)NC(C)(C)C)c1-3 ZINC000072176229 222217008 /nfs/dbraw/zinc/21/70/08/222217008.db2.gz QBLFVLVMLBAUAE-IBGZPJMESA-N 0 3 378.516 5.106 1 0 GKAFHN CCC1=C(c2ccccc2)c2ccc(OCCN(C)C)cc2CCc2ccccc21 ZINC000095540596 222354249 /nfs/dbraw/zinc/35/42/49/222354249.db2.gz HPCWMMVNUPUQNG-UHFFFAOYSA-N 0 3 397.562 6.095 1 0 GKAFHN CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](N3[C@@H](C)COC[C@@H]3C)CC[C@]12C ZINC000095589535 222357522 /nfs/dbraw/zinc/35/75/22/222357522.db2.gz SVKYGVDORTVLKD-BKSLPQGISA-N 0 3 393.656 5.504 1 0 GKAFHN O=C1OC2(CCN(Cc3ccccc3)CC2)c2csc(-c3ccccc3)c21 ZINC000095603134 222358948 /nfs/dbraw/zinc/35/89/48/222358948.db2.gz MGBUMKVZJQLVHD-UHFFFAOYSA-N 0 3 375.493 5.077 1 0 GKAFHN O[C@H](CN1[C@@H]2CC[C@H]1CC(c1ccccc1)C2)c1ccc(Cl)c(Cl)c1 ZINC000013766721 210090558 /nfs/dbraw/zinc/09/05/58/210090558.db2.gz CDDODAHZNGOHJP-GKTUAVMOSA-N 0 3 376.327 5.437 1 0 GKAFHN C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3CC[C@H]4[C@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@@H]5C[C@@H]4[C@@H]3CN2C1 ZINC000095918640 291150095 /nfs/dbraw/zinc/15/00/95/291150095.db2.gz BMMRSXNAPFQLLU-QHSHMIJLSA-N 0 3 397.647 5.513 1 0 biogenic,in-vitro GKAFHN CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)ccc2n1 ZINC000036351821 205012062 /nfs/dbraw/zinc/01/20/62/205012062.db2.gz KBOMELJTXUUCNC-NTEUORMPSA-N 0 3 387.527 5.719 1 0 GKAFHN CN1CCCc2cc(NC(=O)c3cc(-c4ccc(Cl)cc4)cs3)ccc2C1 ZINC000045191312 205093080 /nfs/dbraw/zinc/09/30/80/205093080.db2.gz VWQMPXSKARFJJU-UHFFFAOYSA-N 0 3 396.943 5.699 1 0 GKAFHN CC[C@H](C)[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(F)c1 ZINC000072118395 205304893 /nfs/dbraw/zinc/30/48/93/205304893.db2.gz YMLOBIGOASIKGN-SGTLLEGYSA-N 0 3 379.401 5.288 1 0 GKAFHN CC[C@@H](C)[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1cccc(OC)c1 ZINC000072118198 205305753 /nfs/dbraw/zinc/30/57/53/205305753.db2.gz WWCILMQVGHYLTQ-BLVKFPJESA-N 0 3 392.330 5.446 1 0 GKAFHN CC1=Nc2ccc(-c3ccco3)cc2[C@H](c2ccccc2)N1CCN1CCCCC1 ZINC000072123137 205306426 /nfs/dbraw/zinc/30/64/26/205306426.db2.gz OKTFKVGDFAIBPE-SANMLTNESA-N 0 3 399.538 5.887 1 0 GKAFHN Cc1ccc([C@H]2c3cc(Cl)ccc3N=C(C)N2CCN2CCCCC2)cc1C ZINC000072122658 205307503 /nfs/dbraw/zinc/30/75/03/205307503.db2.gz UADSWZIMTBPHKD-DEOSSOPVSA-N 0 3 395.978 5.898 1 0 GKAFHN Brc1ccc(-c2nc(CNC34CC5CC(CC(C5)C3)C4)co2)cc1 ZINC000072181712 205317722 /nfs/dbraw/zinc/31/77/22/205317722.db2.gz VDVUJKLVQKPGNY-UHFFFAOYSA-N 0 3 387.321 5.163 1 0 GKAFHN C[C@@H]1C[C@@H](NCc2coc(-c3ccc(Br)cc3)n2)CC(C)(C)C1 ZINC000072184146 205317931 /nfs/dbraw/zinc/31/79/31/205317931.db2.gz VIPDAASUYAPMCD-CZUORRHYSA-N 0 3 377.326 5.409 1 0 GKAFHN Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN([C@@H]2CC=CCC2)CC1 ZINC000096907883 211351150 /nfs/dbraw/zinc/35/11/50/211351150.db2.gz RODDBAABSCYNJN-JOCHJYFZSA-N 0 3 390.958 5.840 1 0 GKAFHN CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H](O)[C@@H](NCc3ccoc3)CC[C@]12C ZINC000095588655 211281209 /nfs/dbraw/zinc/28/12/09/211281209.db2.gz BDZTXNUVDKOFAO-KAJOGEKBSA-N 0 3 375.597 5.778 1 0 GKAFHN CCC[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(Cl)cc1 ZINC000072118262 211070374 /nfs/dbraw/zinc/07/03/74/211070374.db2.gz QYWUNRWGHCCNOQ-HNNXBMFYSA-N 0 3 382.722 5.845 1 0 GKAFHN COc1cccc(Cn2c3ccc(C(F)(F)F)cc3nc2[C@@H](N)CC(C)C)c1 ZINC000072118255 211069956 /nfs/dbraw/zinc/06/99/56/211069956.db2.gz BYAXEYCGRIFONP-KRWDZBQOSA-N 0 3 391.437 5.158 1 0 GKAFHN CC[C@@H](C)[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1cccc(Cl)c1 ZINC000072114636 211069766 /nfs/dbraw/zinc/06/97/66/211069766.db2.gz QLPUDERHBHPBIB-ZMZPIMSZSA-N 0 3 396.749 6.091 1 0 GKAFHN CC[C@@H](C)[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(Cl)c1 ZINC000072118677 211068925 /nfs/dbraw/zinc/06/89/25/211068925.db2.gz KBDUPISLFBWUCH-XIKOKIGWSA-N 0 3 395.856 5.803 1 0 GKAFHN Cc1nc2cc(-c3ccccc3)nn2c(-c2ccc(Cl)cc2Cl)c1CN ZINC000035967554 210701915 /nfs/dbraw/zinc/70/19/15/210701915.db2.gz AOKRQCIWMGZDDW-UHFFFAOYSA-N 0 3 383.282 5.137 1 0 GKAFHN CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1 ZINC000026184390 207309953 /nfs/dbraw/zinc/30/99/53/207309953.db2.gz MYYQJJHWMFXPIO-ZWKOTPCHSA-N 0 3 388.298 5.246 1 0 GKAFHN CCCCn1cc(SC2CCN(C)CC2)c2cc(Br)ccc21 ZINC000027882101 207331690 /nfs/dbraw/zinc/33/16/90/207331690.db2.gz DSEHASMXYWDLBU-UHFFFAOYSA-N 0 3 381.383 5.390 1 0 GKAFHN OC1(c2ccccc2)CCN([C@H](c2ccccc2)c2cccc(Cl)c2)CC1 ZINC000028708202 207346944 /nfs/dbraw/zinc/34/69/44/207346944.db2.gz CBDYMAGHGCBOIN-HSZRJFAPSA-N 0 3 377.915 5.413 1 0 GKAFHN OC1(c2ccc(Cl)cc2)CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000028817077 207348409 /nfs/dbraw/zinc/34/84/09/207348409.db2.gz LTTPWCPNNZPPLF-UHFFFAOYSA-N 0 3 377.915 5.413 1 0 in-vivo GKAFHN CCCCCn1c2ccccc2nc1NC1CCN(CCc2ccccc2)CC1 ZINC000029565761 207365148 /nfs/dbraw/zinc/36/51/48/207365148.db2.gz RSZPIEKCDADZPS-UHFFFAOYSA-N 0 3 390.575 5.346 1 0 GKAFHN CN1CCC(Oc2ccc3cc(-c4ccc(C(C)(C)C)cc4)c(=O)oc3c2)CC1 ZINC000084725734 208097971 /nfs/dbraw/zinc/09/79/71/208097971.db2.gz YYTGASQNUYAKRW-UHFFFAOYSA-N 0 3 391.511 5.231 1 0 GKAFHN CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](NCc3cccnc3)CC[C@]12C ZINC000095589626 208236625 /nfs/dbraw/zinc/23/66/25/208236625.db2.gz KDEPGQJQTLNUKN-SCXVUIJOSA-N 0 3 386.624 5.580 1 0 GKAFHN CCCCN1CCN(C2=Nc3ccc(CC)cc3CC=C2c2ccccc2)CC1 ZINC000101170972 208387909 /nfs/dbraw/zinc/38/79/09/208387909.db2.gz UTHZCGKMDYEQRG-UHFFFAOYSA-N 0 3 387.571 5.336 1 0 GKAFHN Cc1cc(C)cc(NC(=O)[C@@H]2CC23CCN(Cc2ccc4ncccc4c2)CC3)c1 ZINC000011966229 221140371 /nfs/dbraw/zinc/14/03/71/221140371.db2.gz XOGQEYBQSIHPCN-QHCPKHFHSA-N 0 3 399.538 5.092 1 0 GKAFHN Cc1c(C(=O)c2cccc3ccccc32)c2ccccc2n1C[C@H]1CCCN1C ZINC000013781966 221289140 /nfs/dbraw/zinc/28/91/40/221289140.db2.gz WQJDFALYGBYOOO-HXUWFJFHSA-N 0 3 382.507 5.428 1 0 GKAFHN c1ccc([C@H](c2ccc(N3CCNCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000084618541 136175076 /nfs/dbraw/zinc/17/50/76/136175076.db2.gz HBXNTQUIWJGXNY-KILAOCTPSA-N 0 3 386.583 5.445 1 0 GKAFHN Cc1nc2ccccc2c(N2CC(C)(C)c3ccc(N4CCOCC4)cc32)c1C ZINC000095554512 136182014 /nfs/dbraw/zinc/18/20/14/136182014.db2.gz DUESCAIUUFXQAS-UHFFFAOYSA-N 0 3 387.527 5.118 1 0 GKAFHN Cc1nc2cc(Cl)ccc2c(Nc2ccc(N3CCN(C)[C@@H](C)C3)cc2)c1C ZINC000167357704 136197033 /nfs/dbraw/zinc/19/70/33/136197033.db2.gz QRWKSCTWTCHDII-HNNXBMFYSA-N 0 3 394.950 5.389 1 0 GKAFHN CSc1sc(C(=N)N)cc1-c1csc(Nc2ccc(Cl)cc2C)n1 ZINC000028012738 221666876 /nfs/dbraw/zinc/66/68/76/221666876.db2.gz KSJUFIPSZGIVLF-UHFFFAOYSA-N 0 3 394.978 5.583 1 0 GKAFHN COc1ccc(CN2CC[C@](C)(Oc3ccc(C(C)=O)cc3)C2)c2ccccc12 ZINC000061926707 222063813 /nfs/dbraw/zinc/06/38/13/222063813.db2.gz KFNHYIBJRWUPOS-VWLOTQADSA-N 0 3 389.495 5.094 3 0 GKAFHN CC[C@H](C)[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(Cl)c1 ZINC000072118678 222206638 /nfs/dbraw/zinc/20/66/38/222206638.db2.gz KBDUPISLFBWUCH-SGTLLEGYSA-N 0 3 395.856 5.803 1 0 GKAFHN CC[C@H](C)[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1cccc(Cl)c1 ZINC000072114637 222206994 /nfs/dbraw/zinc/20/69/94/222206994.db2.gz QLPUDERHBHPBIB-VOJFVSQTSA-N 0 3 396.749 6.091 1 0 GKAFHN COc1ccc([C@@H]2c3cc(Cl)ccc3N=C(C)N2CCN2CCCCC2)cc1 ZINC000072125201 222208497 /nfs/dbraw/zinc/20/84/97/222208497.db2.gz DABKRNFTYNKBOJ-HSZRJFAPSA-N 0 3 397.950 5.289 1 0 GKAFHN CC1=Nc2ccc(Cl)cc2[C@@H](Cc2ccccc2)N1CCN1CCCCC1 ZINC000072123111 222209026 /nfs/dbraw/zinc/20/90/26/222209026.db2.gz ASXCCQZONDDWOB-HSZRJFAPSA-N 0 3 381.951 5.475 1 0 GKAFHN C[C@@H]1c2c3cc(C(F)(F)F)ccc3[nH]c2C[C@H]2CCN(Cc3ccccc3)C[C@@H]21 ZINC000073164967 222268219 /nfs/dbraw/zinc/26/82/19/222268219.db2.gz AJMLLQGJLSFTSX-XAUMDUMWSA-N 0 3 398.472 5.985 1 0 GKAFHN c1sc(-c2ccccc2)c2c1C1(CCN(Cc3ccccc3)CC1)OCC2 ZINC000095554144 222354873 /nfs/dbraw/zinc/35/48/73/222354873.db2.gz NGZYHPUCVJSGAU-UHFFFAOYSA-N 0 3 375.537 5.479 1 0 GKAFHN c1nc2cc(-c3ccc(OCCN4CCCCC4)cc3)ccc2n1-c1ccccc1 ZINC000003816602 581093116 /nfs/dbraw/zinc/09/31/16/581093116.db2.gz PNGUVNHPACPGIY-UHFFFAOYSA-N 0 3 397.522 5.557 1 0 GKAFHN c1c2ccccc2sc1CCCCN1[C@@H]2CC[C@H]1Cc1[nH]c3ccccc3c12 ZINC000013827364 210094471 /nfs/dbraw/zinc/09/44/71/210094471.db2.gz NFZHTJRJDDMXHV-FDDCHVKYSA-N 0 3 386.564 6.467 1 0 GKAFHN CCCN(CCC)c1cc(C)nc2c(-c3ccc(OC)cc3OC)cccc12 ZINC000013553470 210067281 /nfs/dbraw/zinc/06/72/81/210067281.db2.gz NSVXDUOFUGHLQP-UHFFFAOYSA-N 0 3 378.516 5.854 1 0 GKAFHN Cc1nc2ccc(C(=O)CCC3CCN(Cc4ccccc4)CC3)cc2s1 ZINC000000606695 209227259 /nfs/dbraw/zinc/22/72/59/209227259.db2.gz WUDBCFDOLSHYHH-UHFFFAOYSA-N 0 3 378.541 5.480 1 0 GKAFHN N=C(N)c1cc2cc(-c3cccc(OCc4ccccc4F)c3)ccc2s1 ZINC000045387886 205096413 /nfs/dbraw/zinc/09/64/13/205096413.db2.gz DECKAWYLAUJTJA-UHFFFAOYSA-N 0 3 376.456 5.570 1 0 GKAFHN Cc1ccc(CN([C@H]2CC(=O)c3ccccc32)[C@@H]2CCc3ccccc3C2)cc1 ZINC000058480594 205176259 /nfs/dbraw/zinc/17/62/59/205176259.db2.gz RVQKJSIAXQYDMK-BVAGGSTKSA-N 0 3 381.519 5.682 1 0 GKAFHN O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1cccc(-c2ccc(Cl)cc2)c1 ZINC000084756984 211173843 /nfs/dbraw/zinc/17/38/43/211173843.db2.gz NHFBFWCVJQVPBA-HSZRJFAPSA-N 0 3 390.914 5.011 1 0 GKAFHN Cc1cccc([C@@H]2c3cc(Cl)ccc3N=C(C)N2CCN2CCCCC2)c1 ZINC000072124510 211071937 /nfs/dbraw/zinc/07/19/37/211071937.db2.gz FQJLINCCXCOPSK-HSZRJFAPSA-N 0 3 381.951 5.589 1 0 GKAFHN Fc1ccc([C@@H]2C[C@H](N3CCN4CCCC[C@@H]4C3)c3cc(Cl)ccc32)cc1 ZINC000022937945 207265743 /nfs/dbraw/zinc/26/57/43/207265743.db2.gz GKDSUAQEAHBUGZ-NWSQWKLXSA-N 0 3 384.926 5.226 1 0 GKAFHN N[C@H](c1cccc(C(F)(F)F)c1)[C@H]1CCN1C(c1ccccc1)c1ccccc1 ZINC000022941546 207267663 /nfs/dbraw/zinc/26/76/63/207267663.db2.gz GAEAFMJGLPCGOT-FGZHOGPDSA-N 0 3 396.456 5.569 1 0 GKAFHN C[C@@H](OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](N)c1ccccc1 ZINC000026666442 207317485 /nfs/dbraw/zinc/31/74/85/207317485.db2.gz KCAVUUMWZQIOGX-BZNIZROVSA-N 0 3 377.328 5.329 1 0 GKAFHN O=C1[C@@H](c2ccc(Cl)cc2)CC=CCN1[C@@H](CN1CCCC1)c1ccccc1 ZINC000028394737 207340631 /nfs/dbraw/zinc/34/06/31/207340631.db2.gz UGUJJTMJDKJLOK-PKTZIBPZSA-N 0 3 394.946 5.049 1 0 GKAFHN O=C1[C@H](c2ccc(Cl)cc2)CC=CCN1[C@H](CN1CCCC1)c1ccccc1 ZINC000028394742 207341498 /nfs/dbraw/zinc/34/14/98/207341498.db2.gz UGUJJTMJDKJLOK-XZOQPEGZSA-N 0 3 394.946 5.049 1 0 GKAFHN CN[C@@H](c1ccc(Cl)cc1Cl)[C@@H](NC)c1ccc(Cl)cc1Cl ZINC000028764682 207348299 /nfs/dbraw/zinc/34/82/99/207348299.db2.gz KSUVNLLGTJINHT-HOTGVXAUSA-N 0 3 378.130 5.521 1 0 GKAFHN O[C@H](CN1CCCCC1)c1ccc(C=C2c3ccccc3-c3ccccc32)cc1 ZINC000031538856 207382445 /nfs/dbraw/zinc/38/24/45/207382445.db2.gz SWRXSZYKZIPRNK-HHHXNRCGSA-N 0 3 381.519 5.775 1 0 GKAFHN FC[C@@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1ccsc12 ZINC000084742361 208097494 /nfs/dbraw/zinc/09/74/94/208097494.db2.gz XKABXUBHCYDIDT-MRXNPFEDSA-N 0 3 393.955 5.094 1 0 GKAFHN CN(C)CCO[C@@]1(Cc2ccc(Cl)cc2Cl)CC[C@@H](C(C)(C)C)CC1 ZINC000102949009 208412897 /nfs/dbraw/zinc/41/28/97/208412897.db2.gz HHBOSDSCCNGTKS-CYWCHRQTSA-N 0 3 386.407 6.089 1 0 GKAFHN CCc1c(C)sc2c1CCN(Cc1cccc(OC)c1)[C@H]2c1ccccc1 ZINC000008609026 221046541 /nfs/dbraw/zinc/04/65/41/221046541.db2.gz MQQNMCCYUAIQJJ-QHCPKHFHSA-N 0 3 377.553 5.775 1 0 GKAFHN Cc1cc(C)cc(NC(=O)[C@H]2CC23CCN(Cc2ccc4ncccc4c2)CC3)c1 ZINC000011966230 221140422 /nfs/dbraw/zinc/14/04/22/221140422.db2.gz XOGQEYBQSIHPCN-HSZRJFAPSA-N 0 3 399.538 5.092 1 0 GKAFHN c1ccc(CO[C@@H]2Cc3ccccc3C3(CCN(Cc4ccccc4)CC3)O2)cc1 ZINC000013472057 221268863 /nfs/dbraw/zinc/26/88/63/221268863.db2.gz ZAHBMJFXABWXDO-SANMLTNESA-N 0 3 399.534 5.294 1 0 GKAFHN Cc1c(C(=O)c2cccc3ccccc32)c2ccccc2n1C[C@@H]1CCCN1C ZINC000013781967 221289628 /nfs/dbraw/zinc/28/96/28/221289628.db2.gz WQJDFALYGBYOOO-FQEVSTJZSA-N 0 3 382.507 5.428 1 0 GKAFHN Cc1c(C(=O)c2cccc3ccccc32)c2ccccc2n1C[C@@H]1CCCCN1C ZINC000013781969 221289786 /nfs/dbraw/zinc/28/97/86/221289786.db2.gz AGQTZVREGWVYIE-NRFANRHFSA-N 0 3 396.534 5.818 1 0 GKAFHN O=C(O[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000013744564 221286555 /nfs/dbraw/zinc/28/65/55/221286555.db2.gz JMCHMBYLNMYYFC-UIOOFZCWSA-N 0 3 397.518 5.138 1 0 GKAFHN COc1ccccc1N1CCN(Cc2ccccc2-c2cccc(Cl)c2)CC1 ZINC000096910027 136187635 /nfs/dbraw/zinc/18/76/35/136187635.db2.gz UMPAWFUFHCAFHK-UHFFFAOYSA-N 0 3 392.930 5.338 1 0 GKAFHN COc1ccccc1N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 ZINC000096910028 136187847 /nfs/dbraw/zinc/18/78/47/136187847.db2.gz GYGVBIKGQIFGLL-UHFFFAOYSA-N 0 3 392.930 5.338 1 0 GKAFHN Cc1ccccc1-n1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21 ZINC000103266306 136191107 /nfs/dbraw/zinc/19/11/07/136191107.db2.gz UCNAQTHFQDWSQZ-UHFFFAOYSA-N 0 3 381.523 5.261 1 0 GKAFHN CC(C)(C)c1ccc(-c2nc(CN[C@H]3CCN(Cc4ccccc4)C3)co2)cc1 ZINC000072101066 222205538 /nfs/dbraw/zinc/20/55/38/222205538.db2.gz XPWGBNJHZFIPQL-QFIPXVFZSA-N 0 3 389.543 5.003 1 0 GKAFHN CC[C@@H](C)[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1cccc(C)c1 ZINC000072118856 222206783 /nfs/dbraw/zinc/20/67/83/222206783.db2.gz WENWQNDVFJOVFQ-YJYMSZOUSA-N 0 3 376.331 5.746 1 0 GKAFHN C[C@H](NC(=O)[C@@H](N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1 ZINC000073222520 222268445 /nfs/dbraw/zinc/26/84/45/222268445.db2.gz RNVXFOXQUPCBCD-QQMNAOGKSA-N 0 3 392.930 5.315 1 0 GKAFHN O=C1Cc2c(-c3ccccc3)csc2C2(CCN(Cc3ccccc3)CC2)O1 ZINC000095601090 222357760 /nfs/dbraw/zinc/35/77/60/222357760.db2.gz CJZASKDQLIDKFO-UHFFFAOYSA-N 0 3 389.520 5.006 1 0 GKAFHN CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](N3[C@H](C)COC[C@@H]3C)CC[C@]12C ZINC000095589534 222358076 /nfs/dbraw/zinc/35/80/76/222358076.db2.gz SVKYGVDORTVLKD-RSQOWLEJSA-N 0 3 393.656 5.504 1 0 GKAFHN CCCN(CCC)c1cc(C)nc2c1ccc(OC)c2-c1ccc(Cl)cc1 ZINC000013553474 210067492 /nfs/dbraw/zinc/06/74/92/210067492.db2.gz SIIOIQCKIFYUAT-UHFFFAOYSA-N 0 3 382.935 6.499 1 0 GKAFHN CC1=C2C[C@]3(CN4CC45CCCC5)CC[C@@H](C4CCCCC4)[C@@]2(CC1)C3(C)C ZINC000085548278 291145992 /nfs/dbraw/zinc/14/59/92/291145992.db2.gz PZNIQIKBIPJYJH-HFUXRLGPSA-N 0 3 381.648 7.118 1 0 biogenic,in-vitro GKAFHN COc1ccc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1CNC(C)C ZINC000045230777 205094210 /nfs/dbraw/zinc/09/42/10/205094210.db2.gz JXAPMZOJLJYCDD-UHFFFAOYSA-N 0 3 392.474 5.252 1 0 GKAFHN C[C@@]1(Oc2ccc3ccccc3c2)CCN(Cc2cccn2-c2nccs2)C1 ZINC000061895511 205182887 /nfs/dbraw/zinc/18/28/87/205182887.db2.gz TZQTUXQSTKZCFL-HSZRJFAPSA-N 0 3 389.524 5.130 3 0 GKAFHN c1ccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCCC3)cc2)cc1 ZINC000061947952 205183859 /nfs/dbraw/zinc/18/38/59/205183859.db2.gz ZLJCFEHKTHXYOP-UHFFFAOYSA-N 0 3 399.559 6.710 3 0 GKAFHN COc1cccc([C@H]2c3cc(Cl)ccc3N=C(C)N2CCN2CCCCC2)c1 ZINC000072123016 205306360 /nfs/dbraw/zinc/30/63/60/205306360.db2.gz LPDRIPSSVYFIBE-QHCPKHFHSA-N 0 3 397.950 5.289 1 0 GKAFHN Cc1ccc([C@H]2c3cc(Cl)ccc3N=C(C)N2CCN2CCCCC2)cc1 ZINC000072125733 205307719 /nfs/dbraw/zinc/30/77/19/205307719.db2.gz HSQMVGBVMYMIES-QHCPKHFHSA-N 0 3 381.951 5.589 1 0 GKAFHN CCCCC[C@H](C)NCc1coc(-c2ccc(Oc3ccc(C)cc3)cc2)n1 ZINC000072182414 205317921 /nfs/dbraw/zinc/31/79/21/205317921.db2.gz QTYMZQSKUJYHPY-IBGZPJMESA-N 0 3 378.516 6.501 1 0 GKAFHN COc1ccc(CCC2=NCCN2[C@H](CC(C)C)c2nc3ccccc3[nH]2)cc1 ZINC000095567116 211277999 /nfs/dbraw/zinc/27/79/99/211277999.db2.gz RGYMQUGRFXETGD-JOCHJYFZSA-N 0 3 390.531 5.006 3 0 GKAFHN FC[C@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1ccsc12 ZINC000084742363 211174217 /nfs/dbraw/zinc/17/42/17/211174217.db2.gz XKABXUBHCYDIDT-INIZCTEOSA-N 0 3 393.955 5.094 1 0 GKAFHN CC(C)[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(Cl)c1 ZINC000072117093 211069314 /nfs/dbraw/zinc/06/93/14/211069314.db2.gz PJYVFIRUZPXKAS-KRWDZBQOSA-N 0 3 381.829 5.413 1 0 GKAFHN CCC[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)cc1 ZINC000072118846 211069094 /nfs/dbraw/zinc/06/90/94/211069094.db2.gz GSWZVDQURBSHIM-HNNXBMFYSA-N 0 3 381.829 5.557 1 0 GKAFHN CN(C)c1ccc(-c2sc([N-]c3ccccc3)n[n+]2-c2ccc(F)cc2)cc1 ZINC000015936228 207067317 /nfs/dbraw/zinc/06/73/17/207067317.db2.gz VUTNIMIMFLELLA-UHFFFAOYSA-N 0 3 391.495 5.036 3 0 GKAFHN CC[C@]12CCCN(Cc3ccccc3)[C@@H]1c1c3ccccc3n(C)c1[C@@H](CO)C2 ZINC000017215817 207088272 /nfs/dbraw/zinc/08/82/72/207088272.db2.gz DFSFUXVZVGGWRV-LIKDZFNVSA-N 0 3 388.555 5.391 1 0 GKAFHN CNc1cc(C)nc2ccc(NC(=O)c3ccccc3COc3ccccc3)cc21 ZINC000027523503 207326214 /nfs/dbraw/zinc/32/62/14/207326214.db2.gz FCRBAZGTQXJKHD-UHFFFAOYSA-N 0 3 397.478 5.416 1 0 GKAFHN C/C(=C\CN1CCC(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1 ZINC000073157984 208033156 /nfs/dbraw/zinc/03/31/56/208033156.db2.gz OXAQSGYTCCUCOU-XQNSMLJCSA-N 0 3 381.563 6.712 1 0 GKAFHN Cc1ccc(-c2scc3c2CCOC32CCN(Cc3ccccc3)CC2)cc1 ZINC000095555869 208232319 /nfs/dbraw/zinc/23/23/19/208232319.db2.gz IVQKXCUJKVPHPA-UHFFFAOYSA-N 0 3 389.564 5.788 1 0 GKAFHN Cc1scc(CN2CCN(c3cccc(C)c3)[C@@H](C)C2)c1-c1ccc(C)cc1 ZINC000013809664 221290352 /nfs/dbraw/zinc/29/03/52/221290352.db2.gz CXEQQSFOSUDTSX-FQEVSTJZSA-N 0 3 390.596 6.051 1 0 GKAFHN CN1[C@@H]2CC[C@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2C(=O)Oc1ccc(Cl)cc1 ZINC000013740265 221286606 /nfs/dbraw/zinc/28/66/06/221286606.db2.gz JMGOXADQYRFNLP-NBYUQASBSA-N 0 3 390.310 5.165 1 0 GKAFHN Cc1ccc2c(c1)Sc1cnc3ccccc3c1N2CCN1CCCCC1 ZINC000098082846 136188857 /nfs/dbraw/zinc/18/88/57/136188857.db2.gz ILTSYHDAMRJNGJ-UHFFFAOYSA-N 0 3 375.541 5.632 1 0 GKAFHN Cc1nc2cccc(Cl)c2c(Nc2ccc(N3CCN(C)[C@@H](C)C3)cc2)c1C ZINC000167118440 136197016 /nfs/dbraw/zinc/19/70/16/136197016.db2.gz DZQRMYQZZBIVHO-HNNXBMFYSA-N 0 3 394.950 5.389 1 0 GKAFHN CSc1ccc(CN2CC[C@](C)(Oc3cnc(Cl)c4ccccc34)C2)cc1 ZINC000061907971 222062975 /nfs/dbraw/zinc/06/29/75/222062975.db2.gz TXUHDBFNUOEKLU-QFIPXVFZSA-N 0 3 398.959 5.654 3 0 GKAFHN Fc1ccc(-c2ccc3c(c2)[C@@H]2C[C@H]3CCN2Cc2ccc3c(c2)OCO3)cc1 ZINC000061942596 222063894 /nfs/dbraw/zinc/06/38/94/222063894.db2.gz KOMJISITPMSOLZ-XXBNENTESA-N 0 3 387.454 5.656 1 0 GKAFHN CCCCC[C@@H](C)NCc1coc(-c2ccc(OCc3ccc(F)cc3)cc2)n1 ZINC000072101531 222205863 /nfs/dbraw/zinc/20/58/63/222205863.db2.gz KWICWJDIHMRXSM-GOSISDBHSA-N 0 3 396.506 6.118 1 0 GKAFHN CCC[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1cccc(Cl)c1 ZINC000072118131 222207175 /nfs/dbraw/zinc/20/71/75/222207175.db2.gz XVNLUFLSYHTFNY-HNNXBMFYSA-N 0 3 382.722 5.845 1 0 GKAFHN CC(C)C[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(F)c1 ZINC000072118489 222207404 /nfs/dbraw/zinc/20/74/04/222207404.db2.gz MOVBTZHAOZGGJQ-INIZCTEOSA-N 0 3 379.401 5.288 1 0 GKAFHN CCC[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(Cl)c1 ZINC000072118679 222207482 /nfs/dbraw/zinc/20/74/82/222207482.db2.gz YXJKUJKJOSHBPJ-HNNXBMFYSA-N 0 3 381.829 5.557 1 0 GKAFHN CN1CCCC[C@@H]1CCN1c2ccccc2Sc2cc3ccccc3nc21 ZINC000096905660 536353389 /nfs/dbraw/zinc/35/33/89/536353389.db2.gz CKTUADCTOAJCNC-GOSISDBHSA-N 0 3 375.541 5.712 1 0 GKAFHN CN(C(=O)c1ccccc1Cn1ccc2cnccc21)c1ccc(Cl)cc1 ZINC000028572621 204876619 /nfs/dbraw/zinc/87/66/19/204876619.db2.gz KIJNHCRVHXMCGM-UHFFFAOYSA-N 0 3 375.859 5.015 1 0 GKAFHN Fc1ccc2c(c1)[nH]cc2C1=CCN(CCc2coc3ccc(Cl)cc23)CC1 ZINC000038358929 205035302 /nfs/dbraw/zinc/03/53/02/205035302.db2.gz YYZHENJHTMXRID-UHFFFAOYSA-N 0 3 394.877 6.038 1 0 GKAFHN Cc1ccc(CN([C@@H]2CC(=O)c3ccccc32)[C@@H]2CCc3ccccc3C2)cc1 ZINC000045300156 205094868 /nfs/dbraw/zinc/09/48/68/205094868.db2.gz RVQKJSIAXQYDMK-ZEQKJWHPSA-N 0 3 381.519 5.682 1 0 GKAFHN CCCCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3 ZINC000040916836 205075711 /nfs/dbraw/zinc/07/57/11/205075711.db2.gz IHDFATFMTYOPPY-OAQYLSRUSA-N 0 3 377.528 5.705 1 0 in-vivo GKAFHN CCc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1cccc(OCc2ccccc2)c1 ZINC000071295002 205281186 /nfs/dbraw/zinc/28/11/86/205281186.db2.gz CRNJQAUGZDUFAS-RUZDIDTESA-N 0 3 382.507 5.544 1 0 GKAFHN CC(C)[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)cc1 ZINC000072116705 205304616 /nfs/dbraw/zinc/30/46/16/205304616.db2.gz DDURJJINBQUDKV-KRWDZBQOSA-N 0 3 381.829 5.413 1 0 GKAFHN CC(C)C[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1cccc(F)c1 ZINC000072118442 205304692 /nfs/dbraw/zinc/30/46/92/205304692.db2.gz ANOCGRIZHOBKGU-INIZCTEOSA-N 0 3 380.294 5.576 1 0 GKAFHN Cc1cccc(Cn2c3ccc(C(F)(F)F)cc3nc2[C@@H](N)CC(C)C)c1 ZINC000072118000 205304912 /nfs/dbraw/zinc/30/49/12/205304912.db2.gz VFGVTYJTGOFCDY-KRWDZBQOSA-N 0 3 375.438 5.458 1 0 GKAFHN CCCCC[C@@H](C)NCc1coc(-c2ccc(OCc3ccccc3)cc2)n1 ZINC000072100880 205303766 /nfs/dbraw/zinc/30/37/66/205303766.db2.gz POQPFANUCUAMAV-LJQANCHMSA-N 0 3 378.516 5.979 1 0 GKAFHN COc1ccc([C@H]2c3cc(Cl)ccc3N=C(C)N2CCN2CCCCC2)cc1 ZINC000072125200 205307298 /nfs/dbraw/zinc/30/72/98/205307298.db2.gz DABKRNFTYNKBOJ-QHCPKHFHSA-N 0 3 397.950 5.289 1 0 GKAFHN Cc1cccc(Cn2c3cc(Cl)c(Cl)cc3nc2[C@@H](N)CC(C)C)c1 ZINC000072142864 205309038 /nfs/dbraw/zinc/30/90/38/205309038.db2.gz CIGYGXBGGBTWOU-KRWDZBQOSA-N 0 3 376.331 5.746 1 0 GKAFHN Brc1ccccc1-c1nc(CNC23CC4CC(CC(C4)C2)C3)co1 ZINC000072179860 205317441 /nfs/dbraw/zinc/31/74/41/205317441.db2.gz GMNRXVJTQQWOIS-UHFFFAOYSA-N 0 3 387.321 5.163 1 0 GKAFHN Clc1ccc(C[C@H]2Cc3ccccc3[C@@H]2NCc2ccccc2)c(Cl)c1 ZINC000082159672 205389514 /nfs/dbraw/zinc/38/95/14/205389514.db2.gz BQZJSRHWHVIONO-AUSIDOKSSA-N 0 3 382.334 6.239 1 0 GKAFHN CCN(CC)Cc1c(C(=O)c2ccc(Cl)cc2)c(N)sc1-c1ccccc1 ZINC000096913296 211351351 /nfs/dbraw/zinc/35/13/51/211351351.db2.gz YZMAGORGJHQDBH-UHFFFAOYSA-N 0 3 398.959 5.724 1 0 GKAFHN CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(CN3CCCC3)n21 ZINC000095555617 211277198 /nfs/dbraw/zinc/27/71/98/211277198.db2.gz QOHNUUUFZZCPQM-UHFFFAOYSA-N 0 3 377.513 5.211 1 0 GKAFHN CC[C@@H](C)[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(F)c1 ZINC000072118394 211070343 /nfs/dbraw/zinc/07/03/43/211070343.db2.gz YMLOBIGOASIKGN-XIKOKIGWSA-N 0 3 379.401 5.288 1 0 GKAFHN CCOC(=O)c1c(CN(CC)CC)nc2ccc(Cl)cc2c1-c1ccccc1 ZINC000072114210 211069005 /nfs/dbraw/zinc/06/90/05/211069005.db2.gz TYLAIYTXWCPBMX-UHFFFAOYSA-N 0 3 396.918 5.574 1 0 GKAFHN CSc1sc(C(=N)N)cc1-c1csc(Nc2cccc3ccccc32)n1 ZINC000028004620 207332706 /nfs/dbraw/zinc/33/27/06/207332706.db2.gz SBGBNTFKXMZPSQ-UHFFFAOYSA-N 0 3 396.566 5.774 1 0 GKAFHN CN(C)[C@@H]1CCC[C@H]1N(C(=O)c1cccs1)c1ccc(Cl)c(Cl)c1 ZINC000028245634 207337809 /nfs/dbraw/zinc/33/78/09/207337809.db2.gz JXKIKOHSWYQAMH-HZPDHXFCSA-N 0 3 383.344 5.184 1 0 GKAFHN CN(C)CCOc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(O)cc1 ZINC000028265127 207339361 /nfs/dbraw/zinc/33/93/61/207339361.db2.gz XILXHFIVXUTXFG-UHFFFAOYSA-N 0 3 399.534 5.628 1 0 GKAFHN CC1(C)[C@@H]2C[C@H]1C(CN1CCC(Nc3nc(-c4ccccc4)cs3)CC1)=CC2 ZINC000028957196 207352542 /nfs/dbraw/zinc/35/25/42/207352542.db2.gz NNQYIJGCHGXSGU-FPOVZHCZSA-N 0 3 393.600 5.679 1 0 GKAFHN O=C1c2ccccc2Oc2ccccc2C12CCN(CCc1ccccc1)CC2 ZINC000060051760 207785293 /nfs/dbraw/zinc/78/52/93/207785293.db2.gz GXWCDHIFJXBMNT-UHFFFAOYSA-N 0 3 383.491 5.252 1 0 GKAFHN Clc1ccc(C[C@@H]2Cc3ccccc3[C@@H]2NCc2ccccc2)c(Cl)c1 ZINC000082159677 208081773 /nfs/dbraw/zinc/08/17/73/208081773.db2.gz BQZJSRHWHVIONO-WMZHIEFXSA-N 0 3 382.334 6.239 1 0 GKAFHN c1cc2c(s1)CCOC21CCN(Cc2ccc(-c3ccccc3)s2)CC1 ZINC000084731294 208097343 /nfs/dbraw/zinc/09/73/43/208097343.db2.gz AQPMSMBUIVPZAO-UHFFFAOYSA-N 0 3 381.566 5.541 1 0 GKAFHN c1ccc(CO[C@H]2Cc3ccccc3C3(CCN(Cc4ccccc4)CC3)O2)cc1 ZINC000013472056 221269069 /nfs/dbraw/zinc/26/90/69/221269069.db2.gz ZAHBMJFXABWXDO-AREMUKBSSA-N 0 3 399.534 5.294 1 0 GKAFHN Clc1ccc(-c2cc(C3CCN(Cc4ccccc4Cl)CC3)[nH]n2)cc1 ZINC000013763823 221287928 /nfs/dbraw/zinc/28/79/28/221287928.db2.gz LKPNIBAOVAQLNF-UHFFFAOYSA-N 0 3 386.326 5.763 1 0 GKAFHN O=C(Nc1ccc2ccccc2c1)NC1CCN(CC2=CCCCCCC2)CC1 ZINC000013974705 221294621 /nfs/dbraw/zinc/29/46/21/221294621.db2.gz MZMYJUORJONGQJ-UHFFFAOYSA-N 0 3 391.559 5.706 1 0 GKAFHN c1ccc([C@@H](c2ccc(N3CCNCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000084618537 136175066 /nfs/dbraw/zinc/17/50/66/136175066.db2.gz HBXNTQUIWJGXNY-SBPGVSCKSA-N 0 3 386.583 5.445 1 0 GKAFHN CC(C)[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(Cl)cc1 ZINC000072118606 222206832 /nfs/dbraw/zinc/20/68/32/222206832.db2.gz LZUPETXUTFQSOZ-KRWDZBQOSA-N 0 3 382.722 5.701 1 0 GKAFHN CC(C)C[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1cccc(Cl)c1 ZINC000072118778 222207188 /nfs/dbraw/zinc/20/71/88/222207188.db2.gz OXDZZTCQJZLDGI-INIZCTEOSA-N 0 3 396.749 6.091 1 0 GKAFHN NC(=O)c1cnc(NC2CCCCC2)c2c3cc(-c4ccccc4)ccc3[nH]c21 ZINC000072125180 222209060 /nfs/dbraw/zinc/20/90/60/222209060.db2.gz USNFVLLNFDHRRA-UHFFFAOYSA-N 0 3 384.483 5.227 1 0 GKAFHN NC(=O)c1c[nH]c(NC2CCCCC2)c2c3cc(-c4ccccc4)ccc3nc1-2 ZINC000072125180 222209064 /nfs/dbraw/zinc/20/90/64/222209064.db2.gz USNFVLLNFDHRRA-UHFFFAOYSA-N 0 3 384.483 5.227 1 0 GKAFHN CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)NC(C)(C)C)c1-3 ZINC000072176230 222216631 /nfs/dbraw/zinc/21/66/31/222216631.db2.gz QBLFVLVMLBAUAE-LJQANCHMSA-N 0 3 378.516 5.106 1 0 GKAFHN CCOc1cccc([C@@]2(N3CCN(c4ccccc4)CC3)CC[C@H](C)CC2)c1 ZINC000101511262 535474896 /nfs/dbraw/zinc/47/48/96/535474896.db2.gz HKVWLCPNTJYNBO-IVHGUIJPSA-N 0 3 378.560 5.313 1 0 GKAFHN CCn1c(C)nc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21 ZINC000000606694 581095455 /nfs/dbraw/zinc/09/54/55/581095455.db2.gz NMPLPABDEKPABN-UHFFFAOYSA-N 0 3 389.543 5.240 1 0 GKAFHN O[C@@H](CN1[C@@H]2CC[C@H]1CC(c1ccccc1)C2)c1ccc(Cl)c(Cl)c1 ZINC000013766719 210090239 /nfs/dbraw/zinc/09/02/39/210090239.db2.gz CDDODAHZNGOHJP-RHXYGLJOSA-N 0 3 376.327 5.437 1 0 GKAFHN COc1cccc(C2=CC[C@@H](N3CCN(c4cccc5ccccc54)CC3)CC2)c1 ZINC000013470706 210062558 /nfs/dbraw/zinc/06/25/58/210062558.db2.gz COSIKLPCGWBEMS-XMMPIXPASA-N 0 3 398.550 5.607 1 0 GKAFHN O=C1Nc2ccccc2[C@@H](c2ccccc2)N1C1CCN(Cc2ccccc2)CC1 ZINC000003809434 204019636 /nfs/dbraw/zinc/01/96/36/204019636.db2.gz FAIAAUQDOXAYBM-RUZDIDTESA-N 0 3 397.522 5.288 1 0 GKAFHN Clc1cccc(C[C@@H](c2ccccc2)N2CCN(C3CCCCC3)CC2)c1 ZINC000039233865 205040997 /nfs/dbraw/zinc/04/09/97/205040997.db2.gz ZDPSAPIPOJPXOT-DEOSSOPVSA-N 0 3 382.979 5.574 1 0 GKAFHN Cc1ccc(Sc2ccccc2CN(C)C)c(NC(=O)c2ccc(F)cc2)c1 ZINC000040975254 205076288 /nfs/dbraw/zinc/07/62/88/205076288.db2.gz UWKDYASULVDCRI-UHFFFAOYSA-N 0 3 394.515 5.599 1 0 GKAFHN C[C@H]1[C@@H]2C[C@H](C[C@H]1NCc1coc(-c3ccccc3Br)n1)C2(C)C ZINC000072181802 205317496 /nfs/dbraw/zinc/31/74/96/205317496.db2.gz XDIDLAXQWXZJCD-URLYELCFSA-N 0 3 389.337 5.264 1 0 GKAFHN C[C@H]1C[C@H](NCc2coc(-c3ccc(Br)cc3)n2)CC(C)(C)C1 ZINC000072184145 205317589 /nfs/dbraw/zinc/31/75/89/205317589.db2.gz VIPDAASUYAPMCD-BBRMVZONSA-N 0 3 377.326 5.409 1 0 GKAFHN O=C1Cc2c(csc2-c2ccccc2)C2(CCN(Cc3ccccc3)CC2)O1 ZINC000095605042 211282656 /nfs/dbraw/zinc/28/26/56/211282656.db2.gz ZNCKUYLUBFVNNU-UHFFFAOYSA-N 0 3 389.520 5.006 1 0 GKAFHN Cc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1 ZINC000013835520 207003058 /nfs/dbraw/zinc/00/30/58/207003058.db2.gz OAVBZAVCCFWUSH-UHFFFAOYSA-N 0 3 397.478 5.265 1 0 GKAFHN Fc1ccc([C@@H]2C[C@@H](N3CCN4CCCC[C@@H]4C3)c3cc(Cl)ccc32)cc1 ZINC000022937939 207265323 /nfs/dbraw/zinc/26/53/23/207265323.db2.gz GKDSUAQEAHBUGZ-UNWVZKJWSA-N 0 3 384.926 5.226 1 0 GKAFHN CN(C)CCSc1nc2ccccc2cc1-c1ccc(C(F)(F)F)cc1 ZINC000026377329 207313706 /nfs/dbraw/zinc/31/37/06/207313706.db2.gz UTYIZNPLLXYIPK-UHFFFAOYSA-N 0 3 376.447 5.574 1 0 GKAFHN CSc1sc(C(=N)N)cc1-c1csc(Nc2ccccc2Cl)n1 ZINC000028004253 207333784 /nfs/dbraw/zinc/33/37/84/207333784.db2.gz BXNZUFPOZGUYCZ-UHFFFAOYSA-N 0 3 380.951 5.275 1 0 GKAFHN O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1Cn1ccc2cnccc21 ZINC000028569489 207344641 /nfs/dbraw/zinc/34/46/41/207344641.db2.gz JODPSFDUTOWDBO-UHFFFAOYSA-N 0 3 396.277 5.644 1 0 GKAFHN c1cc2c(s1)CCOC21CCN(Cc2cc(-c3ccccc3)cs2)CC1 ZINC000084731287 208098516 /nfs/dbraw/zinc/09/85/16/208098516.db2.gz UMAYSUNVYHASJH-UHFFFAOYSA-N 0 3 381.566 5.541 1 0 GKAFHN Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN([C@H]2CC=CCC2)CC1 ZINC000096907882 208328336 /nfs/dbraw/zinc/32/83/36/208328336.db2.gz RODDBAABSCYNJN-QFIPXVFZSA-N 0 3 390.958 5.840 1 0 GKAFHN CCCCCCN1CC[C@@]2(c3cccc(O)c3)C[C@@H]1Cc1[nH]c3ccccc3c12 ZINC000013741147 221286429 /nfs/dbraw/zinc/28/64/29/221286429.db2.gz XLGJTNDMPQXWQX-FNZWTVRRSA-N 0 3 388.555 5.760 1 0 GKAFHN Cc1ccc(SC[C@@H](c2ccccc2)N2CCN(CC(C)C)CCC2=O)cc1 ZINC000013830494 221290931 /nfs/dbraw/zinc/29/09/31/221290931.db2.gz XYEVPWVPFJXMNZ-QHCPKHFHSA-N 0 3 396.600 5.019 1 0 GKAFHN FC(F)(F)c1cccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)c1 ZINC000096910024 136187631 /nfs/dbraw/zinc/18/76/31/136187631.db2.gz PDGKPXGEVAKUDP-UHFFFAOYSA-N 0 3 396.456 5.695 1 0 GKAFHN Clc1ccc2c(c1)Sc1cc3ccccc3nc1N2CCN1CCCCC1 ZINC000096905928 136187698 /nfs/dbraw/zinc/18/76/98/136187698.db2.gz VSFXGVBILMXDKC-UHFFFAOYSA-N 0 3 395.959 5.977 1 0 GKAFHN c1[nH]c2ccccc2c1[C@@H]1CC[C@@H](CCN2CCN(c3ccccc3)CC2)CC1 ZINC000100788554 136189282 /nfs/dbraw/zinc/18/92/82/136189282.db2.gz NALJRHHJWWRDEP-SZPZYZBQSA-N 0 3 387.571 5.654 1 0 GKAFHN Cc1ccc(-c2cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)n3n2)cc1 ZINC000035847765 221833910 /nfs/dbraw/zinc/83/39/10/221833910.db2.gz DYBVKNZWDVWANN-UHFFFAOYSA-N 0 3 397.309 5.446 1 0 GKAFHN CCCCC[C@H](C)NCc1coc(-c2ccc(OCc3ccccc3)cc2)n1 ZINC000072100881 222205791 /nfs/dbraw/zinc/20/57/91/222205791.db2.gz POQPFANUCUAMAV-IBGZPJMESA-N 0 3 378.516 5.979 1 0 GKAFHN COc1cccc(Cn2c3cc(Cl)c(Cl)cc3nc2[C@@H](N)C(C)C)c1 ZINC000072118346 222207553 /nfs/dbraw/zinc/20/75/53/222207553.db2.gz JWMZHLZGQMLKDD-SFHVURJKSA-N 0 3 378.303 5.056 1 0 GKAFHN CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@]2(C)CCC(=O)CCC1CCCC1 ZINC000006032293 560204697 /nfs/dbraw/zinc/20/46/97/560204697.db2.gz LOYWOYCPSWPKFH-DSNGMDLFSA-N 0 3 383.576 5.236 1 0 in-vitro GKAFHN Cc1nc2c(-c3ccccc3)cnn2c(-c2ccc(Cl)cc2Cl)c1CN ZINC000058487382 581092261 /nfs/dbraw/zinc/09/22/61/581092261.db2.gz JJGWNLVUBRWNHF-UHFFFAOYSA-N 0 3 383.282 5.137 1 0 GKAFHN CSc1ccc(-c2sc([N-]c3ccccc3)n[n+]2-c2ccccc2)cc1 ZINC000015936937 210179241 /nfs/dbraw/zinc/17/92/41/210179241.db2.gz QULCFHXKGMRYKR-UHFFFAOYSA-N 0 3 376.530 5.552 3 0 GKAFHN Cc1cc(N)c2cc(NC(=O)c3ccc(CCc4ccccc4)cc3)ccc2n1 ZINC000013835536 210094594 /nfs/dbraw/zinc/09/45/94/210094594.db2.gz RIKDBGARHGQOFX-UHFFFAOYSA-N 0 3 381.479 5.163 1 0 GKAFHN Cc1c(C(=O)c2cccc3ccccc32)c2ccccc2n1CCN1CCCCC1 ZINC000013742562 210088306 /nfs/dbraw/zinc/08/83/06/210088306.db2.gz QCPFOAJQEVJJES-UHFFFAOYSA-N 0 3 396.534 5.820 1 0 GKAFHN CC(C)=CCc1cc(C(=O)OC2C[C@H]3CC[C@@H](C2)[N@H+]3C)cc(CC=C(C)C)c1[O-] ZINC000014589195 291144902 /nfs/dbraw/zinc/14/49/02/291144902.db2.gz MYEROKWORYNFGZ-AIZNXBIQSA-N 0 3 397.559 5.192 1 0 biogenic,in-vitro GKAFHN CC(C)=CCc1cc(C(=O)OC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)cc(CC=C(C)C)c1[O-] ZINC000014589195 291144903 /nfs/dbraw/zinc/14/49/03/291144903.db2.gz MYEROKWORYNFGZ-AIZNXBIQSA-N 0 3 397.559 5.192 1 0 biogenic,in-vitro GKAFHN COc1cc(C)cc2ccc(-c3ccc4c(c3OC)[C@H](C)N[C@H](C)C4)c(O)c21 ZINC000039031587 291149427 /nfs/dbraw/zinc/14/94/27/291149427.db2.gz ZYBIVXYBCOCORX-CABCVRRESA-N 0 3 377.484 5.133 1 0 biogenic,in-vitro GKAFHN c1ccc(CN2CCCC[C@H]2[C@H]2COC(c3ccccc3)(c3ccccc3)O2)cc1 ZINC000013453511 209234055 /nfs/dbraw/zinc/23/40/55/209234055.db2.gz RBMCSBYYUMIAIO-IZZNHLLZSA-N 0 3 399.534 5.358 1 0 GKAFHN O=C1c2ccsc2CC[C@H]1CCN1CCC(c2noc3cc(F)ccc32)CC1 ZINC000003941211 204022517 /nfs/dbraw/zinc/02/25/17/204022517.db2.gz YXDUNIOKKMVMKO-HNNXBMFYSA-N 0 3 398.503 5.043 1 0 GKAFHN Cc1ccccc1-c1cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1 ZINC000035951057 204999568 /nfs/dbraw/zinc/99/95/68/204999568.db2.gz FQLXYKKCRFSTOE-UHFFFAOYSA-N 0 3 397.309 5.446 1 0 GKAFHN N=C(N)c1cc2cc(-c3cccc(OCc4cccc(Cl)c4)c3)ccc2s1 ZINC000045357873 205095181 /nfs/dbraw/zinc/09/51/81/205095181.db2.gz KLSYBMLSGSWECV-UHFFFAOYSA-N 0 3 392.911 6.085 1 0 GKAFHN C[C@@H](Oc1cccc(-c2ccc3sc(C(=N)N)cc3c2)c1)c1ccc(F)cc1 ZINC000045358302 205095577 /nfs/dbraw/zinc/09/55/77/205095577.db2.gz YUHYRFPSEMZARA-CQSZACIVSA-N 0 3 390.483 6.131 1 0 GKAFHN COc1ccc(-c2cccc(-c3ccc4sc(C(=N)N)cc4c3)c2)cc1OC ZINC000045371354 205096422 /nfs/dbraw/zinc/09/64/22/205096422.db2.gz JFCMJIRTDKYDPV-UHFFFAOYSA-N 0 3 388.492 5.537 1 0 GKAFHN c1ccc(C2=C(c3ccc(OCCN4CCC4)cc3)c3ccccc3OCC2)cc1 ZINC000040897210 205074698 /nfs/dbraw/zinc/07/46/98/205074698.db2.gz PBDYRWMRRDLJLD-UHFFFAOYSA-N 0 3 397.518 5.513 1 0 GKAFHN CC(=O)c1cc2cccc(O[C@]3(C)CCN(Cc4ccc5ccccc5c4)C3)c2o1 ZINC000061929995 205184327 /nfs/dbraw/zinc/18/43/27/205184327.db2.gz VQMXYBCDEGPIPQ-AREMUKBSSA-N 0 3 399.490 5.832 3 0 GKAFHN CC[C@H](C)[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1cccc(OC)c1 ZINC000072118199 205304503 /nfs/dbraw/zinc/30/45/03/205304503.db2.gz WWCILMQVGHYLTQ-BUXKBTBVSA-N 0 3 392.330 5.446 1 0 GKAFHN CC[C@@H](C)[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)cc1 ZINC000072118754 205305135 /nfs/dbraw/zinc/30/51/35/205305135.db2.gz LFQMBWSXXFSDTD-XIKOKIGWSA-N 0 3 395.856 5.803 1 0 GKAFHN CC[C@H](C)[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1cccc(C)c1 ZINC000072118857 205305334 /nfs/dbraw/zinc/30/53/34/205305334.db2.gz WENWQNDVFJOVFQ-DJJJIMSYSA-N 0 3 376.331 5.746 1 0 GKAFHN CCCCC[C@H](C)NCc1coc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1 ZINC000072183645 205317650 /nfs/dbraw/zinc/31/76/50/205317650.db2.gz HDVPJZZMSJNGPE-KRWDZBQOSA-N 0 3 398.934 6.846 1 0 GKAFHN c1ccc(C(NC2CCCCC2)(c2ccccc2)c2ccc3ccccc3c2)cc1 ZINC000084688616 211173662 /nfs/dbraw/zinc/17/36/62/211173662.db2.gz SKSLYNYGTNYDQJ-UHFFFAOYSA-N 0 3 391.558 7.054 1 0 GKAFHN Clc1ccc(C[C@@H]2Cc3ccccc3[C@H]2NCc2ccccc2)c(Cl)c1 ZINC000082159675 211164440 /nfs/dbraw/zinc/16/44/40/211164440.db2.gz BQZJSRHWHVIONO-CVDCTZTESA-N 0 3 382.334 6.239 1 0 GKAFHN C[C@@H](c1ccccc1)N1C[C@](C)(c2ccccc2)N(O)[C@@H](c2ccccc2)[C@@H]1C ZINC000073351211 211127778 /nfs/dbraw/zinc/12/77/78/211127778.db2.gz JUGSFJFMUZGDPP-KPOMPZIKSA-N 0 3 386.539 5.800 1 0 GKAFHN CCCCC[C@@H](C)NCc1coc(-c2ccc(OCc3ccc(C)cc3)cc2)n1 ZINC000072182530 211081417 /nfs/dbraw/zinc/08/14/17/211081417.db2.gz NCJXUSLIKMXPJD-HXUWFJFHSA-N 0 3 392.543 6.287 1 0 GKAFHN CCCCC[C@H](C)NCc1coc(-c2ccc(OCc3ccc(C)cc3)cc2)n1 ZINC000072182531 211082126 /nfs/dbraw/zinc/08/21/26/211082126.db2.gz NCJXUSLIKMXPJD-FQEVSTJZSA-N 0 3 392.543 6.287 1 0 GKAFHN NC(=O)c1c[nH]c(NC2CCCCC2)c2c3ccc(-c4ccccc4)cc3nc1-2 ZINC000072125179 211072071 /nfs/dbraw/zinc/07/20/71/211072071.db2.gz DTQRFFQRMXUVRB-UHFFFAOYSA-N 0 3 384.483 5.227 1 0 GKAFHN NC(=O)c1cnc(NC2CCCCC2)c2c3ccc(-c4ccccc4)cc3[nH]c21 ZINC000072125179 211072076 /nfs/dbraw/zinc/07/20/76/211072076.db2.gz DTQRFFQRMXUVRB-UHFFFAOYSA-N 0 3 384.483 5.227 1 0 GKAFHN O=C(Nc1ccc(CN2CCc3ccccc3C2)cc1)c1ccc(Cl)cc1 ZINC000066128990 211001633 /nfs/dbraw/zinc/00/16/33/211001633.db2.gz SONHVPLGNLUBDM-UHFFFAOYSA-N 0 3 376.887 5.151 1 0 GKAFHN CC[C@@]12CCCN(Cc3ccccc3)[C@@H]1c1c3ccccc3n(C)c1[C@@H](CO)C2 ZINC000017215814 207087629 /nfs/dbraw/zinc/08/76/29/207087629.db2.gz DFSFUXVZVGGWRV-VANUSSGQSA-N 0 3 388.555 5.391 1 0 GKAFHN OC1(c2ccccc2)CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000028708204 207346762 /nfs/dbraw/zinc/34/67/62/207346762.db2.gz SOLFPCMRRJJYRY-HSZRJFAPSA-N 0 3 377.915 5.413 1 0 GKAFHN O=C(Nc1cccc2ccccc21)NC1CCN(CC2=CCCCCCC2)CC1 ZINC000028708480 207347022 /nfs/dbraw/zinc/34/70/22/207347022.db2.gz QFMQHSXGYNPHQM-UHFFFAOYSA-N 0 3 391.559 5.706 1 0 GKAFHN CN(C)CCOc1ccc2ccccc2c1[C@H](c1ccccc1)c1ccc(F)cc1 ZINC000028955565 207353738 /nfs/dbraw/zinc/35/37/38/207353738.db2.gz CJBNBYDUYNCOGG-AREMUKBSSA-N 0 3 399.509 6.100 1 0 GKAFHN CC(C)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1 ZINC000096273165 136186062 /nfs/dbraw/zinc/18/60/62/136186062.db2.gz MFGUHCMIQYGCHW-UHFFFAOYSA-N 0 3 399.538 5.136 1 0 GKAFHN N[C@H](Cc1ccc(Cl)cc1)c1csc(Nc2ccc(C(F)(F)F)cn2)n1 ZINC000061904094 222062191 /nfs/dbraw/zinc/06/21/91/222062191.db2.gz LITATGSYLOYZQU-CYBMUJFWSA-N 0 3 398.841 5.196 3 0 GKAFHN Cc1nc2cc(Cl)ccc2c(Nc2ccc(N3CCN(C)[C@H](C)C3)cc2)c1C ZINC000066102877 222137103 /nfs/dbraw/zinc/13/71/03/222137103.db2.gz QRWKSCTWTCHDII-OAHLLOKOSA-N 0 3 394.950 5.389 1 0 GKAFHN CC(C)C[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(Cl)c1 ZINC000072116913 222207112 /nfs/dbraw/zinc/20/71/12/222207112.db2.gz YBQMECGFTQJUJQ-INIZCTEOSA-N 0 3 395.856 5.803 1 0 GKAFHN CC1(C)[C@@H]2C[C@H]1[C@H](CNCc1coc(-c3ccc(-c4ccccc4)cc3)n1)CC2 ZINC000072141356 222211045 /nfs/dbraw/zinc/21/10/45/222211045.db2.gz SWCIMISQPZZPLL-FIXSFTCYSA-N 0 3 386.539 6.171 1 0 GKAFHN CCCCC[C@@H](C)NCc1coc(-c2ccc(Oc3ccc(C)cc3)cc2)n1 ZINC000072182413 222216237 /nfs/dbraw/zinc/21/62/37/222216237.db2.gz QTYMZQSKUJYHPY-LJQANCHMSA-N 0 3 378.516 6.501 1 0 GKAFHN CN(C)Cc1cn(C(=O)N2c3ccccc3Sc3ccccc32)c2ccccc12 ZINC000095588862 536053126 /nfs/dbraw/zinc/05/31/26/536053126.db2.gz JVRQGZJKQIDWRO-UHFFFAOYSA-N 0 3 399.519 5.974 1 0 GKAFHN CN(Cc1ccnc(Sc2ccccc2)c1)c1ccc2c3c(cccc31)C(=N)N2 ZINC000013741453 581095540 /nfs/dbraw/zinc/09/55/40/581095540.db2.gz GORZOWYEDIMCFN-UHFFFAOYSA-N 0 3 396.519 5.373 1 0 GKAFHN Cc1cc(N)c2cc(NC(=O)c3cccc(CCc4ccccc4)c3)ccc2n1 ZINC000013835535 210093442 /nfs/dbraw/zinc/09/34/42/210093442.db2.gz ODZDRZHJDZKKNV-UHFFFAOYSA-N 0 3 381.479 5.163 1 0 GKAFHN O[C@@H](CN1[C@@H]2CC[C@H]1CC(c1ccccc1)C2)c1c(Cl)cccc1Cl ZINC000013766715 210090919 /nfs/dbraw/zinc/09/09/19/210090919.db2.gz YZSQCQQXQNXTIO-KRXYWNSISA-N 0 3 376.327 5.437 1 0 GKAFHN Fc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1 ZINC000013489688 210062475 /nfs/dbraw/zinc/06/24/75/210062475.db2.gz PZUVPFOEYUKFCA-ZEQRLZLVSA-N 0 3 375.487 5.295 1 0 GKAFHN