smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2nc(SCC(=O)NC[C@H]3Cc4cc(-c5ncccc5C)ccc4O3)[nH]c2c1 ZINC000011971715 562980011 /nfs/dbraw/zinc/98/00/11/562980011.db2.gz LMMGNTIMISRVEK-LJQANCHMSA-N 0 1 444.560 4.454 1 0 IIAFMN O=C(c1cn([C@@H]2CCCN(Cc3cccc(Oc4ccccc4)c3)C2)nn1)N1CCCC1 ZINC000012128878 562980909 /nfs/dbraw/zinc/98/09/09/562980909.db2.gz LKQWZDTUELJVIM-OAQYLSRUSA-N 0 1 431.540 4.144 1 0 IIAFMN O[C@@H](CCN1CCN(c2cccc3c2OCCO3)CC1)c1csc2ccc(F)cc21 ZINC000013491148 562990370 /nfs/dbraw/zinc/99/03/70/562990370.db2.gz HHHBXYJMJDRSJI-FQEVSTJZSA-N 0 1 428.529 4.057 1 0 IIAFMN COc1ccccc1N1CCN(CCCCN2C(=O)c3cc4ccccc4cc3C2=O)CC1 ZINC000013526375 562991705 /nfs/dbraw/zinc/99/17/05/562991705.db2.gz YAWDPUHJRVVYKE-UHFFFAOYSA-N 0 1 443.547 4.047 1 0 IIAFMN Cc1cccc(Cl)c1Nc1nc2ccc(NCCN3CCOCC3)cc2n2cncc12 ZINC000013860320 563012424 /nfs/dbraw/zinc/01/24/24/563012424.db2.gz UDYOEGZFPHBITI-UHFFFAOYSA-N 0 1 436.947 4.332 1 0 IIAFMN COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(Cc1ccc(Br)cc1)C2 ZINC000013980975 563014153 /nfs/dbraw/zinc/01/41/53/563014153.db2.gz URQINEVTSBSJOX-LEDOBFOHSA-N 0 1 442.353 4.183 1 0 IIAFMN O=C1CCCC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927472 563026162 /nfs/dbraw/zinc/02/61/62/563026162.db2.gz QCSMZUDZLGLVEL-QFIPXVFZSA-N 0 1 442.550 4.448 1 0 IIAFMN COc1ccccc1N1CCN(CCNCc2coc(-c3ccc4ccccc4c3)n2)CC1 ZINC000022930293 563026251 /nfs/dbraw/zinc/02/62/51/563026251.db2.gz XISSXEYXFUJWDA-UHFFFAOYSA-N 0 1 442.563 4.415 1 0 IIAFMN CC[C@H](Oc1cc(C)ccc1Cl)[C@H](O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000028352288 563053228 /nfs/dbraw/zinc/05/32/28/563053228.db2.gz QQKDFOMOMVSUHG-YADHBBJMSA-N 0 1 443.975 4.147 1 0 IIAFMN O=C(CCN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)Nc1ccc(F)cc1F ZINC000028647133 563060901 /nfs/dbraw/zinc/06/09/01/563060901.db2.gz WYNLOFNDLYJIQC-UHFFFAOYSA-N 0 1 428.310 4.418 1 0 IIAFMN O=C(N[C@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc54)CC3)cc21)C1CC1 ZINC000029038604 563071790 /nfs/dbraw/zinc/07/17/90/563071790.db2.gz GYVLPHYAFKCJIG-QHCPKHFHSA-N 0 1 446.620 4.175 1 0 IIAFMN O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nccc3ccsc32)CC1 ZINC000034186881 563085722 /nfs/dbraw/zinc/08/57/22/563085722.db2.gz RUENTAABOQZLLF-UHFFFAOYSA-N 0 1 444.626 4.207 1 0 IIAFMN COc1ccc(CN2CCN([C@@H](c3ccccc3OC)[C@@H](O)c3ccccc3)CC2)cc1 ZINC000039238996 563098928 /nfs/dbraw/zinc/09/89/28/563098928.db2.gz LEMLVVIAHJNKGQ-SVBPBHIXSA-N 0 1 432.564 4.296 1 0 IIAFMN Cc1nnc2n1-c1ccc(NC(=O)C3CCN(Cc4cccc(Cl)c4)CC3)cc1CC2 ZINC000040898388 563110747 /nfs/dbraw/zinc/11/07/47/563110747.db2.gz ZKZKCJJYCUOIKT-UHFFFAOYSA-N 0 1 435.959 4.178 1 0 IIAFMN Cc1cccc2nc(-c3cccc(-c4ccc(NC(=O)CN5CCOCC5)cc4)c3)[nH]c21 ZINC000045188337 563123076 /nfs/dbraw/zinc/12/30/76/563123076.db2.gz NWSRXUKFZHEBCU-UHFFFAOYSA-N 0 1 426.520 4.476 1 0 IIAFMN Cc1[nH]nc2c1cc(C(=O)N1CCC3(CC1)CC(=O)c1c(ccnc1OC(C)C)O3)cc2C ZINC000049068253 563137478 /nfs/dbraw/zinc/13/74/78/563137478.db2.gz CJQMOIBIIDORDY-UHFFFAOYSA-N 0 1 448.523 4.002 1 0 IIAFMN COc1ccc(CCNC(=O)Nc2nc([C@@H](N)CCc3ccccc3)cs2)cc1OC ZINC000061903794 563148021 /nfs/dbraw/zinc/14/80/21/563148021.db2.gz ALDWAWHNXPUECQ-SFHVURJKSA-N 0 1 440.569 4.157 3 0 IIAFMN COc1cc(NC(=O)c2cc(-c3cc(F)ccc3OC(C)C)n[nH]2)cc(OC)c1OC ZINC000061925612 563149745 /nfs/dbraw/zinc/14/97/45/563149745.db2.gz OMBKXAVNBRJHPA-UHFFFAOYSA-N 0 1 429.448 4.281 3 0 IIAFMN Cc1cc(C(=O)NC2CCN([C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)[nH]n1 ZINC000072186254 563168168 /nfs/dbraw/zinc/16/81/68/563168168.db2.gz INOCKTCICJAZRE-NRFANRHFSA-N 0 1 443.473 4.116 1 0 IIAFMN O[C@@H](CNc1ccccc1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000084835284 563179823 /nfs/dbraw/zinc/17/98/23/563179823.db2.gz DGLPPUKSBDCLOH-VWLOTQADSA-N 0 1 437.534 4.145 1 0 IIAFMN COc1ncccc1C(=O)Nc1cccc(-c2nc3c(ncnc3Nc3ccccc3)[nH]2)c1 ZINC000095603275 563193372 /nfs/dbraw/zinc/19/33/72/563193372.db2.gz XOGVUDNVQSFANS-UHFFFAOYSA-N 0 1 437.463 4.419 1 0 IIAFMN CCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)n1 ZINC000095921211 563195063 /nfs/dbraw/zinc/19/50/63/563195063.db2.gz FZFMUZLLFBZGTQ-UHFFFAOYSA-N 0 1 449.577 4.366 1 0 in-vitro IIAFMN CNc1nc(-c2ccc(CCN3CCN(c4cnc5ccccc5n4)CC3)cc2)c(C)s1 ZINC000098082829 563200653 /nfs/dbraw/zinc/20/06/53/563200653.db2.gz WJVYHECATHVYID-UHFFFAOYSA-N 0 1 444.608 4.468 1 0 IIAFMN COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4ccccc4N4C[C@@H](C)C[C@@H](C)[C@@H]43)C2=O)cc1 ZINC000008695477 132290740 /nfs/dbraw/zinc/29/07/40/132290740.db2.gz DTGAJXXDKPSZGA-CSMVMILBSA-N 0 1 433.508 4.212 2 0 IIAFMN CCOc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000000605840 562918760 /nfs/dbraw/zinc/91/87/60/562918760.db2.gz XUERVGJGYIHFQZ-UHFFFAOYSA-N 0 1 427.976 4.230 1 0 IIAFMN CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(Cc2c[nH]nc2-c2cccc(F)c2)CC1 ZINC000011935342 562979884 /nfs/dbraw/zinc/97/98/84/562979884.db2.gz UAZPMEHFUZMKTQ-NRFANRHFSA-N 0 1 429.536 4.320 3 0 IIAFMN Cc1ccc2nc(SCC(=O)NC[C@@H]3Cc4cc(-c5ncccc5C)ccc4O3)[nH]c2c1 ZINC000011971703 562979980 /nfs/dbraw/zinc/97/99/80/562979980.db2.gz LMMGNTIMISRVEK-IBGZPJMESA-N 0 1 444.560 4.454 1 0 IIAFMN COc1cc2c(cc1OC)C(=O)C[C@H](CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2 ZINC000013589203 562996290 /nfs/dbraw/zinc/99/62/90/562996290.db2.gz LIGTZTZBNDYZHF-MRXNPFEDSA-N 0 1 425.500 4.183 1 0 IIAFMN O=S(=O)([N-]c1ccc2[nH]cc(C[C@H]3CCC[NH2+]3)c2c1)c1ccc(Br)cc1 ZINC000013607630 562997423 /nfs/dbraw/zinc/99/74/23/562997423.db2.gz MCMCQTRQPVYKPN-OAHLLOKOSA-N 0 1 434.359 4.026 1 0 IIAFMN CCCCOc1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)Cc2cnc[nH]2)cc1 ZINC000026269051 563030360 /nfs/dbraw/zinc/03/03/60/563030360.db2.gz JFQKMNMVYDRZMH-UHFFFAOYSA-N 0 1 431.533 4.161 1 0 IIAFMN O=C(c1ccc(F)cc1)C1CCN(CCCOc2ccc3c(c2)occ(F)c3=O)CC1 ZINC000026752848 563036585 /nfs/dbraw/zinc/03/65/85/563036585.db2.gz YITLARJHFARLBX-UHFFFAOYSA-N 0 1 427.447 4.435 1 0 IIAFMN CCc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)[nH]c2-c2ccc3c(c2)OCO3)n1 ZINC000028656329 563061415 /nfs/dbraw/zinc/06/14/15/563061415.db2.gz LMFNLMCNYBKJLS-UHFFFAOYSA-N 0 1 441.491 4.141 1 0 IIAFMN COc1ccc(-c2ccc(OCC[N@@H+](C)CC(=O)[O-])c(C(=O)c3cccs3)c2)cc1C ZINC000028958300 563070503 /nfs/dbraw/zinc/07/05/03/563070503.db2.gz FMVXSLYUXPRZPX-UHFFFAOYSA-N 0 1 439.533 4.358 1 0 IIAFMN COc1c(-c2ccc3c(c2)CC[N@H+](C)C3)ccc2c(=O)c3c([O-])nsc3n(C3CC3)c21 ZINC000035090209 563089343 /nfs/dbraw/zinc/08/93/43/563089343.db2.gz XLBYTAPZBQPYPC-UHFFFAOYSA-N 0 1 433.533 4.315 1 0 IIAFMN O=S(=O)(c1ccccc1)N(CCN(Cc1cnc[nH]1)c1ccccc1)Cc1ccccc1 ZINC000036478441 563095581 /nfs/dbraw/zinc/09/55/81/563095581.db2.gz KNDMJIIXUMWMMG-UHFFFAOYSA-N 0 1 446.576 4.307 1 0 IIAFMN CCOc1ccc(-c2ccc(CCOc3ccc(NC(=O)[C@@](C)(N)CO)cc3)cc2)cc1 ZINC000040901223 563111034 /nfs/dbraw/zinc/11/10/34/563111034.db2.gz JZPSNXNUZOIWJL-SANMLTNESA-N 0 1 434.536 4.022 1 0 IIAFMN COc1ccc(C[C@H](N)c2csc(NC(=O)Nc3cc(OC)ccc3OC)n2)cc1 ZINC000061903723 563148007 /nfs/dbraw/zinc/14/80/07/563148007.db2.gz VXCUPUUBRPOZRF-INIZCTEOSA-N 0 1 428.514 4.055 3 0 IIAFMN O=S(=O)(Nc1cncc(-c2cnc3[nH]cc(-c4cccnc4)c3c2)c1)c1ccccc1 ZINC000064560144 563156238 /nfs/dbraw/zinc/15/62/38/563156238.db2.gz ICWONVDJUPQXIU-UHFFFAOYSA-N 0 1 427.489 4.488 1 0 IIAFMN CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C1=O ZINC000072141063 563164521 /nfs/dbraw/zinc/16/45/21/563164521.db2.gz WCMVJSIVDUZGFJ-UHFFFAOYSA-N 0 1 438.547 4.294 1 0 IIAFMN O=C1CC(c2ccccc2)CC(=O)N1CCCCN1CCN(c2ccccc2Cl)CC1 ZINC000072172364 563165132 /nfs/dbraw/zinc/16/51/32/563165132.db2.gz LCQWPVVMQXWHCZ-UHFFFAOYSA-N 0 1 439.987 4.175 1 0 IIAFMN Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cc(O)cnc2n1-c1ccccc1 ZINC000072179930 563166670 /nfs/dbraw/zinc/16/66/70/563166670.db2.gz USWPHVRQAASSRK-UHFFFAOYSA-N 0 1 446.482 4.016 1 0 IIAFMN C=Cc1ccccc1Cn1nc(C)c(CN(C)C[C@H](O)COc2ccc(OCC)cc2)c1C ZINC000072181700 563167318 /nfs/dbraw/zinc/16/73/18/563167318.db2.gz QNELBWWOJJNNKD-DEOSSOPVSA-N 0 1 449.595 4.462 1 0 IIAFMN CCCNC(=O)CCCCc1nc(-c2nc(C)cs2)c(-c2ccc3c(c2)OCO3)[nH]1 ZINC000073294498 563171999 /nfs/dbraw/zinc/17/19/99/563171999.db2.gz RONQOHXMQYEDIA-UHFFFAOYSA-N 0 1 426.542 4.476 1 0 IIAFMN CNc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(Cc3ccncc3)CC2)n1 ZINC000084711239 563177383 /nfs/dbraw/zinc/17/73/83/563177383.db2.gz AABFIPXCNDBECC-UHFFFAOYSA-N 0 1 432.576 4.054 1 0 IIAFMN O=C(Cc1cnn(CCN2CCCCC2)c1C(F)(F)F)NCc1ccc(F)cc1Cl ZINC000095566119 563183412 /nfs/dbraw/zinc/18/34/12/563183412.db2.gz RKERPNWAGMSJCQ-UHFFFAOYSA-N 0 1 446.876 4.039 1 0 IIAFMN Cc1cccc(-c2ccc([C@H]3[C@H](CO)[N@H+]4CCCCN(C(=O)c5ccncc5)C[C@@H]34)cc2)c1 ZINC000095875663 563194855 /nfs/dbraw/zinc/19/48/55/563194855.db2.gz CTIVKHMDIGUBMH-GMQQYTKMSA-N 0 1 441.575 4.122 1 0 IIAFMN CN1CCN(c2cccc(Nc3nc4c(OCc5cccc(Cl)c5)cccn4n3)c2)CC1 ZINC000096169766 563195470 /nfs/dbraw/zinc/19/54/70/563195470.db2.gz QWEPJFLBYVYXQF-UHFFFAOYSA-N 0 1 448.958 4.457 1 0 IIAFMN COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1cc2c(c(C(C)=O)c1O)OC(C)(C)C=C2 ZINC000085511974 291382164 /nfs/dbraw/zinc/38/21/64/291382164.db2.gz NVHLTTSFYTZLAN-UHFFFAOYSA-N 0 1 426.465 4.301 1 0 biogenic,in-vitro IIAFMN C[N@@H+](CC(=O)[O-])Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12 ZINC000003815067 562938551 /nfs/dbraw/zinc/93/85/51/562938551.db2.gz DBSQOKFNDAENBI-UHFFFAOYSA-N 0 1 440.301 4.134 1 0 IIAFMN COc1ccccc1N1CCN(CCNCc2coc(-c3cc4ccccc4o3)n2)CC1 ZINC000022033650 563025421 /nfs/dbraw/zinc/02/54/21/563025421.db2.gz JCBILKVEETVNCO-UHFFFAOYSA-N 0 1 432.524 4.008 1 0 IIAFMN c1ccc(N2CCN(CCN3CCc4c5ccccc5[nH]c4[C@@H]3c3cccnc3)CC2)cc1 ZINC000022860452 563025750 /nfs/dbraw/zinc/02/57/50/563025750.db2.gz ZYQYXIGIRBGVPH-NDEPHWFRSA-N 0 1 437.591 4.333 1 0 IIAFMN CC[C@H](/C=C/C(=O)OCCN(C)C)[C@@]1(C)CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O ZINC000026824443 563037083 /nfs/dbraw/zinc/03/70/83/563037083.db2.gz IJRWRMFNPYXLPH-GDVSOLFFSA-N 0 1 433.633 4.236 1 0 IIAFMN CC[C@@H](Oc1cc(C)ccc1Cl)[C@H](O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000028352283 563053210 /nfs/dbraw/zinc/05/32/10/563053210.db2.gz QQKDFOMOMVSUHG-FGZHOGPDSA-N 0 1 443.975 4.147 1 0 IIAFMN CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)Cc2ccc3ccccc3c2)CC1 ZINC000028703160 563061597 /nfs/dbraw/zinc/06/15/97/563061597.db2.gz AFTDOBSJNHHDAP-VWLOTQADSA-N 0 1 429.564 4.144 1 0 IIAFMN COc1ccc(N)c([C@H]2c3cc(OC)c(OC)cc3CCN2CCOc2ccccc2)c1 ZINC000040900199 563110904 /nfs/dbraw/zinc/11/09/04/563110904.db2.gz VJZFDRVFVFTTIM-AREMUKBSSA-N 0 1 434.536 4.321 1 0 IIAFMN O=c1cc(OCC[NH2+]Cc2ccccc2)cc2oc(-c3ccc4c(c3)OCCO4)cc([O-])c1-2 ZINC000040937635 563113055 /nfs/dbraw/zinc/11/30/55/563113055.db2.gz DCHVUWAZPJZXGR-UHFFFAOYSA-N 0 1 445.471 4.105 1 0 IIAFMN COC(=O)[C@@H]1CN(Cc2[nH]nc3cccc(OCc4ccc(C(C)(C)C)cc4)c32)CCC1=O ZINC000049841591 563140410 /nfs/dbraw/zinc/14/04/10/563140410.db2.gz CYOYDMUIWAWJJP-LJQANCHMSA-N 0 1 449.551 4.003 1 0 IIAFMN c1c(-c2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc32)nnn1Cc1ccccc1 ZINC000063539991 563152354 /nfs/dbraw/zinc/15/23/54/563152354.db2.gz VUWOSKCPLJROAK-UHFFFAOYSA-N 0 1 432.491 4.177 1 0 IIAFMN Cc1cc2c(cc1OCCCN1CCN(c3cccc4cc(F)ccc43)CC1)C(=O)NC2 ZINC000064513566 563154206 /nfs/dbraw/zinc/15/42/06/563154206.db2.gz QHUHMRAZOMFJRX-UHFFFAOYSA-N 0 1 433.527 4.122 1 0 IIAFMN O=C1NCc2cc(Cl)c(OCCCN3CCN(c4cccc5ccccc54)CC3)cc21 ZINC000064539556 563155115 /nfs/dbraw/zinc/15/51/15/563155115.db2.gz CNFSPPDVZAYHDT-UHFFFAOYSA-N 0 1 435.955 4.328 1 0 IIAFMN O=C1NCc2ccc(OCCCN3CCN(c4cccc5ccccc54)CC3)c(Cl)c21 ZINC000064540290 563155242 /nfs/dbraw/zinc/15/52/42/563155242.db2.gz ZWIOIIOCCRESNK-UHFFFAOYSA-N 0 1 435.955 4.328 1 0 IIAFMN Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1 ZINC000072183695 563167651 /nfs/dbraw/zinc/16/76/51/563167651.db2.gz HDEHLTZZFKVMQF-UHFFFAOYSA-N 0 1 430.483 4.311 1 0 IIAFMN Nc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)cc1-c1ccc(C(F)(F)F)cc1 ZINC000095580396 563187300 /nfs/dbraw/zinc/18/73/00/563187300.db2.gz RVCDGNPKKGACSU-UHFFFAOYSA-N 0 1 426.442 4.062 1 0 IIAFMN O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1 ZINC000003644233 562937302 /nfs/dbraw/zinc/93/73/02/562937302.db2.gz KIBLABCMQPRMIQ-HSZRJFAPSA-N 0 1 441.369 4.036 1 0 IIAFMN COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cccc(Cl)c2)CC1 ZINC000013526306 562991683 /nfs/dbraw/zinc/99/16/83/562991683.db2.gz FMZGBSVSSSJNBU-VAWYXSNFSA-N 0 1 427.976 4.080 1 0 IIAFMN COc1cc2c(cc1OC)C(=O)C[C@@H](CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2 ZINC000013589204 562996300 /nfs/dbraw/zinc/99/63/00/562996300.db2.gz LIGTZTZBNDYZHF-INIZCTEOSA-N 0 1 425.500 4.183 1 0 IIAFMN COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccccc43)CC2)cc1N1CCN(C)CC1 ZINC000013806235 563008488 /nfs/dbraw/zinc/00/84/88/563008488.db2.gz RATYOZVXDGPQTC-UHFFFAOYSA-N 0 1 447.583 4.340 1 0 IIAFMN COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000013823991 563010376 /nfs/dbraw/zinc/01/03/76/563010376.db2.gz DLTGBJANTLBSQU-UHFFFAOYSA-N 0 1 436.383 4.334 1 0 IIAFMN O=C1OCCN1CCCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026378148 563031250 /nfs/dbraw/zinc/03/12/50/563031250.db2.gz QXTIGKAEHWCSKP-LADGPHEKSA-N 0 1 441.522 4.001 1 0 IIAFMN CCC1(CC)CC(=O)N(CCCCN2CCN(c3nsc4ccccc43)CC2)C(=O)C1 ZINC000027193276 563040428 /nfs/dbraw/zinc/04/04/28/563040428.db2.gz WZYPWDYYXNYUJC-UHFFFAOYSA-N 0 1 442.629 4.154 1 0 IIAFMN COc1cc2c(cc1OC)[C@](C)(CCN1CCN(c3ccccc3Cl)CC1)OCC2 ZINC000027892239 563048081 /nfs/dbraw/zinc/04/80/81/563048081.db2.gz ITXYGSDFURIHJB-DEOSSOPVSA-N 0 1 430.976 4.357 1 0 IIAFMN COc1cncc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)c1 ZINC000028524176 563056440 /nfs/dbraw/zinc/05/64/40/563056440.db2.gz LDECXWINKYKEBD-WOJBJXKFSA-N 0 1 446.345 4.107 1 0 IIAFMN O=C1NCN(c2ccccc2)C12CCN(C(c1cccc(F)c1)c1cccc(F)c1)CC2 ZINC000028886214 563068161 /nfs/dbraw/zinc/06/81/61/563068161.db2.gz YZNPTLIZBFIOBW-UHFFFAOYSA-N 0 1 433.502 4.483 1 0 IIAFMN COc1ccc2nccc([C@@H]3CN([C@@H]4CCN(Cc5cc6ccccc6[nH]5)C4)C(=O)O3)c2c1 ZINC000028892415 563068468 /nfs/dbraw/zinc/06/84/68/563068468.db2.gz INUSZQXXBJRUKZ-CLOONOSVSA-N 0 1 442.519 4.493 1 0 IIAFMN O=C(c1nc2ccccc2o1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCc1ccccc1 ZINC000029126066 563074590 /nfs/dbraw/zinc/07/45/90/563074590.db2.gz FEIITHZTAHBKBV-VXKWHMMOSA-N 0 1 431.536 4.099 1 0 IIAFMN CC(=O)Nc1nc(C2CCN(c3ncncc3-c3ccc(F)c(Cl)c3)CC2)c(C)[nH]1 ZINC000036176423 563091514 /nfs/dbraw/zinc/09/15/14/563091514.db2.gz AMBWABMRDGBHOI-UHFFFAOYSA-N 0 1 428.899 4.310 1 0 IIAFMN COc1ccc(CN2CCN([C@H](c3ccccc3OC)[C@H](O)c3ccccc3)CC2)cc1 ZINC000039238995 563098910 /nfs/dbraw/zinc/09/89/10/563098910.db2.gz LEMLVVIAHJNKGQ-KAYWLYCHSA-N 0 1 432.564 4.296 1 0 IIAFMN Cc1ncc(C2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)[nH]1 ZINC000040937212 563112925 /nfs/dbraw/zinc/11/29/25/563112925.db2.gz PNKHHDSSKRXTIC-UHFFFAOYSA-N 0 1 445.972 4.095 1 0 IIAFMN Cc1cc(N[C@@H](CC(C)C)C(=O)NC2CCCC2)nc(NCCc2ccc(F)cc2)n1 ZINC000045325156 563130997 /nfs/dbraw/zinc/13/09/97/563130997.db2.gz MQGVAXCDQQSYHF-NRFANRHFSA-N 0 1 427.568 4.464 1 0 IIAFMN CC(=O)Nc1cc(-c2ccc(N3CCN(C)CC3)cc2)cn2c(-c3ccccc3)cnc12 ZINC000061902981 563147869 /nfs/dbraw/zinc/14/78/69/563147869.db2.gz XIKQFBWZKGJMDP-UHFFFAOYSA-N 0 1 425.536 4.379 3 0 IIAFMN O=S(=O)(NC[C@@H](c1ccccc1)N1CCCCCC1)c1ccc(Br)cc1 ZINC000064252025 563152577 /nfs/dbraw/zinc/15/25/77/563152577.db2.gz JHFBTSRKDIWNFH-FQEVSTJZSA-N 0 1 437.403 4.345 1 0 IIAFMN Cc1cc(F)cc(C)c1Cc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1 ZINC000072183863 563167678 /nfs/dbraw/zinc/16/76/78/563167678.db2.gz YPEUHWRGCCJAPS-UHFFFAOYSA-N 0 1 442.538 4.418 1 0 IIAFMN Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)CNC1CC1)c1cccc(F)c1 ZINC000095572213 563184752 /nfs/dbraw/zinc/18/47/52/563184752.db2.gz PBDSVANVNNGOSD-VWLOTQADSA-N 0 1 437.559 4.409 1 0 IIAFMN O=S(=O)(Nc1cccc(CO)c1O)c1ccc(-c2ccc(Br)cc2)cc1 ZINC000095585278 563188822 /nfs/dbraw/zinc/18/88/22/563188822.db2.gz RDCMHWIWACYDTO-UHFFFAOYSA-N 0 1 434.311 4.115 1 0 IIAFMN CC(C)=CCc1c(O)c2c(=O)c(-c3ccc(O)cc3O)coc2c2c1OC(C)(C)[C@H](O)C2 ZINC000014618660 291379280 /nfs/dbraw/zinc/37/92/80/291379280.db2.gz VQBGDCHSWUNTQC-LJQANCHMSA-N 0 1 438.476 4.160 1 0 biogenic,in-vitro IIAFMN O[C@@H](CCN1CCN(c2cccc3c2OCCCO3)CC1)c1csc2ccc(F)cc21 ZINC000013491152 562990379 /nfs/dbraw/zinc/99/03/79/562990379.db2.gz RVCCCACLJWVHEM-NRFANRHFSA-N 0 1 442.556 4.447 1 0 IIAFMN O=C1CCC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927458 563026189 /nfs/dbraw/zinc/02/61/89/563026189.db2.gz WWVCDGBLRMRJOM-NRFANRHFSA-N 0 1 428.523 4.058 1 0 IIAFMN O[C@@H](COc1cccc2[nH]ccc21)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022934120 563026452 /nfs/dbraw/zinc/02/64/52/563026452.db2.gz KVHWZNMVDRUPSD-XMMPIXPASA-N 0 1 441.575 4.315 1 0 IIAFMN COc1ccc2nc([S@@](=O)Cc3nccc(N4CCCCC4)c3Br)[nH]c2c1 ZINC000026146989 563028922 /nfs/dbraw/zinc/02/89/22/563028922.db2.gz DDSMLGAVXJGVGA-HHHXNRCGSA-N 0 1 449.374 4.027 1 0 IIAFMN CCC(=O)N(c1ccccc1F)C1(c2nc(C)cs2)CCN(CCn2cccn2)CC1 ZINC000026504583 563032860 /nfs/dbraw/zinc/03/28/60/563032860.db2.gz NIYCKYVNVCUYFR-UHFFFAOYSA-N 0 1 441.576 4.222 1 0 IIAFMN COc1ccccc1NC(=O)C(C)(C)C1(O)CCN(CCc2ccccc2Cl)CC1 ZINC000027555731 563043705 /nfs/dbraw/zinc/04/37/05/563043705.db2.gz CICMYBHHLBFWBU-UHFFFAOYSA-N 0 1 430.976 4.383 1 0 IIAFMN CCCCCCOc1ccc(C=CC(=O)Nc2cccc3c2O[C@H](c2nn[nH]n2)CO3)cc1 ZINC000028000912 563049233 /nfs/dbraw/zinc/04/92/33/563049233.db2.gz OXRKVTBERXJUQW-KVDXNUTJSA-N 0 1 449.511 4.323 1 0 IIAFMN O=C([O-])C[C@H](c1ccncc1)n1ccc2cc(OCCc3ccc4c([nH+]3)NCCC4)ccc21 ZINC000028473168 563055547 /nfs/dbraw/zinc/05/55/47/563055547.db2.gz BOPPVVPCLIACBR-XMMPIXPASA-N 0 1 442.519 4.475 1 0 IIAFMN CCc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)[nH]c2-c2ccc3nccnc3c2)n1 ZINC000028656343 563061465 /nfs/dbraw/zinc/06/14/65/563061465.db2.gz NFDNPZTYIYIFPB-UHFFFAOYSA-N 0 1 449.518 4.355 1 0 IIAFMN CCCc1nc2c(nccc2C)n1Cc1ccc(O[C@H](c2nn[nH]n2)c2ccccc2)cc1 ZINC000029333009 563078160 /nfs/dbraw/zinc/07/81/60/563078160.db2.gz RXTYRHGXOZLOIG-QHCPKHFHSA-N 0 1 439.523 4.422 1 0 IIAFMN COc1cccc([C@](O)(c2cc(Br)ccc2OC)[C@@H]2CC3CCN2CC3)c1 ZINC000029489419 563081540 /nfs/dbraw/zinc/08/15/40/563081540.db2.gz YFYHBWXMQTUMJS-VXKWHMMOSA-N 0 1 432.358 4.187 1 0 IIAFMN CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1 ZINC000038156020 563096757 /nfs/dbraw/zinc/09/67/57/563096757.db2.gz AJDYOKZVQRRFOY-UHFFFAOYSA-N 0 1 447.784 4.477 1 0 IIAFMN Cc1cccc2nc(-c3ccc(-c4ccc(NC(=O)CN5CCN(C)CC5)cc4)s3)[nH]c21 ZINC000045302045 563129388 /nfs/dbraw/zinc/12/93/88/563129388.db2.gz SGCVYQBKTIOXTP-UHFFFAOYSA-N 0 1 445.592 4.453 1 0 IIAFMN Clc1c2[nH]cnc2c(I)c(Cl)c1I ZINC000045392790 563134128 /nfs/dbraw/zinc/13/41/28/563134128.db2.gz GOQRNFBWTUYANQ-UHFFFAOYSA-N 0 1 438.821 4.079 1 0 IIAFMN Cc1cc(Nc2c(C(N)=O)cnc3cc(-c4ccoc4)ccc32)ccc1N1CCN(C)CC1 ZINC000052996089 563140896 /nfs/dbraw/zinc/14/08/96/563140896.db2.gz ABACMTCGCGEDBF-UHFFFAOYSA-N 0 1 441.535 4.398 1 0 IIAFMN COc1ccc(NC(=O)c2cc(-c3cc(F)ccc3OC[C@H]3CCCO3)n[nH]2)c(C)c1 ZINC000061907478 563148812 /nfs/dbraw/zinc/14/88/12/563148812.db2.gz CWHIWDRQHTULEA-QGZVFWFLSA-N 0 1 425.460 4.343 3 0 IIAFMN CCOc1ccc(OC[C@@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3C)c2C)cc1 ZINC000072181555 563167233 /nfs/dbraw/zinc/16/72/33/563167233.db2.gz MPCVRVWGWONZFJ-QHCPKHFHSA-N 0 1 437.584 4.127 1 0 IIAFMN Cc1cccc(F)c1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1 ZINC000072183694 563167670 /nfs/dbraw/zinc/16/76/70/563167670.db2.gz UQSWCPMLYWOWOD-UHFFFAOYSA-N 0 1 430.483 4.311 1 0 IIAFMN CC(C)(O)CCc1c(=O)cc2occ(-c3ccc4c(c3O)C=CC(C)(C)O4)c(O)c-2c1O ZINC000014558338 571711663 /nfs/dbraw/zinc/71/16/63/571711663.db2.gz SBSQRDFJISUOGV-UHFFFAOYSA-N 0 1 438.476 4.465 1 0 endogenous,in-man IIAFMN COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4ccccc4N4C[C@@H](C)C[C@H](C)[C@@H]43)C2=O)cc1 ZINC000008695475 132290856 /nfs/dbraw/zinc/29/08/56/132290856.db2.gz DTGAJXXDKPSZGA-HBTZZFSCSA-N 0 1 433.508 4.212 2 0 IIAFMN O=C(NC1CCN(Cc2ccsc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 ZINC000003985670 562940413 /nfs/dbraw/zinc/94/04/13/562940413.db2.gz ZVVYAPAWNNSOSQ-XXBNENTESA-N 0 1 434.552 4.152 1 0 IIAFMN COc1ccccc1/C=C/CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1 ZINC000012703170 562982874 /nfs/dbraw/zinc/98/28/74/562982874.db2.gz RCEHZPUJNWEUHK-FNORWQNLSA-N 0 1 436.552 4.153 3 0 IIAFMN O=C(c1nc2ccccn2c1CN1CCC[C@@H](c2nc3ccccc3o2)C1)N1CCCC1 ZINC000013636934 562998263 /nfs/dbraw/zinc/99/82/63/562998263.db2.gz NJQAHTFEALWHET-GOSISDBHSA-N 0 1 429.524 4.091 3 0 IIAFMN COc1cc(NC(=O)C2CCC2)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000013756901 563004530 /nfs/dbraw/zinc/00/45/30/563004530.db2.gz NAIPHDYWZLQDLJ-GOSISDBHSA-N 0 1 441.959 4.092 1 0 IIAFMN CC1(C)SC(C)(C)N(CCCCN2CCN(c3nsc4ccccc43)CC2)C1=O ZINC000013759386 563004840 /nfs/dbraw/zinc/00/48/40/563004840.db2.gz LOXKOPAIKBYSPS-UHFFFAOYSA-N 0 1 432.659 4.289 1 0 IIAFMN COc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(N)n2)CC1 ZINC000026026887 563028833 /nfs/dbraw/zinc/02/88/33/563028833.db2.gz PVXJBAIAVSZADW-UHFFFAOYSA-N 0 1 443.642 4.203 1 0 IIAFMN CCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[nH]n2)CO3)cc1 ZINC000028001315 563049264 /nfs/dbraw/zinc/04/92/64/563049264.db2.gz YEFODJIFJVHEIS-XJDXJNMNSA-N 0 1 435.484 4.090 1 0 IIAFMN Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COCc3ccc(Cl)cc3)cc12 ZINC000028380518 563054061 /nfs/dbraw/zinc/05/40/61/563054061.db2.gz HHBQPZXQUZXKHK-UHFFFAOYSA-N 0 1 438.959 4.104 1 0 IIAFMN Cc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)[nH]c2-c2ccc3nccnc3c2)n1 ZINC000028656336 563061419 /nfs/dbraw/zinc/06/14/19/563061419.db2.gz DUXFZIXVZHHJRV-UHFFFAOYSA-N 0 1 435.491 4.101 1 0 IIAFMN CCc1cccc(-c2nc(CNc3cccc(C(N)=O)c3)[nH]c2-c2ccc3c(c2)OCO3)n1 ZINC000028656326 563061435 /nfs/dbraw/zinc/06/14/35/563061435.db2.gz YHPQUGXTWZYAPZ-UHFFFAOYSA-N 0 1 441.491 4.141 1 0 IIAFMN CCC(=O)N[C@@H]1CCc2cc(CCN3CCN(c4nsc5ccccc54)CC3)ccc21 ZINC000029038729 563071760 /nfs/dbraw/zinc/07/17/60/563071760.db2.gz BNPYZAAZLNWAPS-JOCHJYFZSA-N 0 1 434.609 4.175 1 0 IIAFMN COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cc(Cl)cc(Cl)c2)CC1 ZINC000029553481 563082033 /nfs/dbraw/zinc/08/20/33/563082033.db2.gz DSTDBVKRMUXQRL-UHFFFAOYSA-N 0 1 448.394 4.494 1 0 IIAFMN CC(C)[C@@H](C)Nc1cc(-c2[nH]c(SC[C@@H](O)CO)nc2-c2ccc(F)cc2)ccn1 ZINC000040391756 563099813 /nfs/dbraw/zinc/09/98/13/563099813.db2.gz REHAUQAQYJALOK-KDOFPFPSSA-N 0 1 430.549 4.180 1 0 IIAFMN CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(N)c(F)c6)ccc54)nc32)CC1 ZINC000040413742 563101919 /nfs/dbraw/zinc/10/19/19/563101919.db2.gz QFMIUUHQPLSESZ-UHFFFAOYSA-N 0 1 441.514 4.246 1 0 IIAFMN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)nc(NCCCOC(C)C)n1 ZINC000045323672 563130764 /nfs/dbraw/zinc/13/07/64/563130764.db2.gz FBKKHPHNMWIERQ-QFIPXVFZSA-N 0 1 439.604 4.094 1 0 IIAFMN Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1 ZINC000072183545 563167580 /nfs/dbraw/zinc/16/75/80/563167580.db2.gz FPFMCMNHOVBMLD-UHFFFAOYSA-N 0 1 426.520 4.480 1 0 IIAFMN NC(=O)c1ccccc1N1CCC(N[C@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 ZINC000072184933 563167968 /nfs/dbraw/zinc/16/79/68/563167968.db2.gz VZBDGRADRMOFLD-HSZRJFAPSA-N 0 1 438.934 4.321 1 0 IIAFMN CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CC5)c4n3)cc2)CC1 ZINC000095578682 563186804 /nfs/dbraw/zinc/18/68/04/563186804.db2.gz WABPITVYBFPGOY-UHFFFAOYSA-N 0 1 440.555 4.400 1 0 IIAFMN Cc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1C ZINC000002928098 562930618 /nfs/dbraw/zinc/93/06/18/562930618.db2.gz BAHVBQXFJXEWIU-UHFFFAOYSA-N 0 1 449.370 4.166 1 0 IIAFMN COc1cc2[nH]c(-c3ccc4c(c3)[C@@H](N(C)C)[C@H](OC)C4)cc(=O)c2cc1-c1cnco1 ZINC000013487627 562989448 /nfs/dbraw/zinc/98/94/48/562989448.db2.gz UUCFPVDYHFMUEC-ILBGXUMGSA-N 0 1 431.492 4.445 1 0 IIAFMN O=S(=O)([N-]c1ccc2[nH]cc(C[C@@H]3CCC[NH2+]3)c2c1)c1ccc(Br)cc1 ZINC000013607633 562997425 /nfs/dbraw/zinc/99/74/25/562997425.db2.gz MCMCQTRQPVYKPN-HNNXBMFYSA-N 0 1 434.359 4.026 1 0 IIAFMN C[C@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3cccc(Cl)c32)C[C@H](C)N1 ZINC000013758956 563004806 /nfs/dbraw/zinc/00/48/06/563004806.db2.gz QFHHBHRTSRHQEF-GJZGRUSLSA-N 0 1 439.922 4.454 1 0 IIAFMN Cc1[nH]nc2ccc(NC(=O)C3=C(C)NC(=O)C[C@@H]3c3ccc(C(F)(F)F)cc3)cc12 ZINC000014954376 563015800 /nfs/dbraw/zinc/01/58/00/563015800.db2.gz HKWUUOHQLQALHL-QGZVFWFLSA-N 0 1 428.414 4.406 1 0 IIAFMN CC[C@H](/C=C/C(=O)OCCN(C)C)[C@@]1(C)CC[C@@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O ZINC000026824448 563036993 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1 0 IIAFMN c1ncc(CN2CCN(c3nnnn3-c3ccccc3)Cc3cc(-c4ccccc4)ccc32)[nH]1 ZINC000013803092 563008115 /nfs/dbraw/zinc/00/81/15/563008115.db2.gz VMTGHKFPKOAPCF-UHFFFAOYSA-N 0 1 448.534 4.079 1 0 IIAFMN O=C([O-])C[C@@H]1CC(CNC(=O)CCCNc2[nH]c3ccccc3[nH+]2)=CCc2ccccc21 ZINC000026985734 563038635 /nfs/dbraw/zinc/03/86/35/563038635.db2.gz RQMPMSIEFFKLGD-IBGZPJMESA-N 0 1 432.524 4.002 1 0 IIAFMN CCCC1(C)CC(=O)N(CCCCN2CCN(c3nsc4ccccc43)CC2)C(=O)C1 ZINC000027193271 563040449 /nfs/dbraw/zinc/04/04/49/563040449.db2.gz AYTRJXMMVKNXDR-UHFFFAOYSA-N 0 1 442.629 4.154 1 0 IIAFMN Cc1cc(Cl)cc2c(C(=O)Oc3nn[nH]n3)cc(-c3ccc(Br)cc3)nc12 ZINC000027622289 563044527 /nfs/dbraw/zinc/04/45/27/563044527.db2.gz FFBGLVSIBIKUOL-UHFFFAOYSA-N 0 1 444.676 4.358 1 0 IIAFMN CCCc1[nH+]c(CCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)[O-] ZINC000027746070 563046668 /nfs/dbraw/zinc/04/66/68/563046668.db2.gz ZVYVGHHYYCEWQV-UHFFFAOYSA-N 0 1 430.512 4.382 1 0 IIAFMN CCOc1c(Cl)cc(Cl)cc1CNCCCNc1nc2ccsc2c(=O)[nH]1 ZINC000028332389 563052585 /nfs/dbraw/zinc/05/25/85/563052585.db2.gz ZCCCKVZKANNHFV-UHFFFAOYSA-N 0 1 427.357 4.282 1 0 IIAFMN COCC(COC)NCc1c(C)nc2n1c1cccnc1n2-c1c(C)cc(C)cc1Cl ZINC000028948020 563069254 /nfs/dbraw/zinc/06/92/54/563069254.db2.gz AKBFVFJQOIVWMW-UHFFFAOYSA-N 0 1 441.963 4.003 1 0 IIAFMN CN(C)Cc1ccc(CCCCNC(=O)Nc2ccc(I)cc2)o1 ZINC000028955734 563070274 /nfs/dbraw/zinc/07/02/74/563070274.db2.gz GWEMBNLPAYRVBM-UHFFFAOYSA-N 0 1 441.313 4.090 1 0 IIAFMN CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2CO)c1 ZINC000029038806 563071729 /nfs/dbraw/zinc/07/17/29/563071729.db2.gz FUHMZLYVSKKESK-UHFFFAOYSA-N 0 1 432.592 4.055 1 0 IIAFMN CCC(=O)N[C@@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc54)CC3)cc21 ZINC000029038592 563071764 /nfs/dbraw/zinc/07/17/64/563071764.db2.gz GMJXFEMNNKZIHB-JOCHJYFZSA-N 0 1 434.609 4.175 1 0 IIAFMN COc1ccccc1N1CCN(C[C@@H](C)Nc2nc(C(F)(F)F)nc3ccccc32)CC1 ZINC000029127168 563074802 /nfs/dbraw/zinc/07/48/02/563074802.db2.gz OPFJKGKEIAOBJQ-MRXNPFEDSA-N 0 1 445.489 4.280 1 0 IIAFMN 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/nfs/dbraw/zinc/18/60/92/563186092.db2.gz GICHQYPJZXPCMX-IBGZPJMESA-N 0 1 425.916 4.128 1 0 IIAFMN CCCCc1n[nH]c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000003804591 562938270 /nfs/dbraw/zinc/93/82/70/562938270.db2.gz AXJIOTBRMMSZEY-UHFFFAOYSA-N 0 1 430.512 4.367 1 0 IIAFMN C[C@@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3ccc(F)cc32)C[C@H](C)N1C ZINC000013758946 563004689 /nfs/dbraw/zinc/00/46/89/563004689.db2.gz WTZPZKVXLNWNIL-IYBDPMFKSA-N 0 1 437.494 4.282 1 0 IIAFMN COc1cccc2c1ccc(=O)n2CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013803896 563008228 /nfs/dbraw/zinc/00/82/28/563008228.db2.gz UPMTXQBFGGSRSD-UHFFFAOYSA-N 0 1 445.485 4.241 1 0 IIAFMN O[C@H](COc1cccc2[nH]ccc21)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022934124 563026458 /nfs/dbraw/zinc/02/64/58/563026458.db2.gz KVHWZNMVDRUPSD-DEOSSOPVSA-N 0 1 441.575 4.315 1 0 IIAFMN O=C1OCCN1CCCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026378154 563031238 /nfs/dbraw/zinc/03/12/38/563031238.db2.gz QXTIGKAEHWCSKP-VWNXMTODSA-N 0 1 441.522 4.001 1 0 IIAFMN CCOC(=O)N1CCN(CCCCCCNc2cc(OC)cc3c(C)ccnc23)CC1 ZINC000029563364 563082503 /nfs/dbraw/zinc/08/25/03/563082503.db2.gz NLODDZOGJXTAIY-UHFFFAOYSA-N 0 1 428.577 4.298 1 0 IIAFMN COCCN[C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000040565915 563104885 /nfs/dbraw/zinc/10/48/85/563104885.db2.gz WWZXZHZROHSAAX-QGZVFWFLSA-N 0 1 434.380 4.318 1 0 IIAFMN CCC[C@@H](C)Nc1nc(C)cc(N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2)n1 ZINC000045201832 563124795 /nfs/dbraw/zinc/12/47/95/563124795.db2.gz HRKKDVOYJFIZRN-NQIIRXRSSA-N 0 1 427.593 4.407 1 0 IIAFMN CN1CCN(c2ccc(-c3cnc4c(c3)[C@H](Cc3cc(F)ccc3F)CCN4)cn2)CC1 ZINC000049808510 563140340 /nfs/dbraw/zinc/14/03/40/563140340.db2.gz AICITFZVAAKYOZ-KRWDZBQOSA-N 0 1 435.522 4.316 1 0 IIAFMN CCCOc1ccc(F)cc1-c1cc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)[nH]n1 ZINC000061895642 563147183 /nfs/dbraw/zinc/14/71/83/563147183.db2.gz QLDSQHCKKIFREY-UHFFFAOYSA-N 0 1 429.448 4.283 3 0 IIAFMN CCCCN(C)C(=O)c1ccc(Nc2nc([C@H](N)COCc3ccccc3)cs2)nc1 ZINC000061898768 563147707 /nfs/dbraw/zinc/14/77/07/563147707.db2.gz DYJZPJCQMKXZEW-LJQANCHMSA-N 0 1 439.585 4.370 3 0 IIAFMN Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccc(O)cc2n1-c1ccccc1 ZINC000064504093 563153892 /nfs/dbraw/zinc/15/38/92/563153892.db2.gz NMXIZGRVJQTWOP-UHFFFAOYSA-N 0 1 443.522 4.420 1 0 IIAFMN Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccncc2n1-c1ccccc1 ZINC000072180333 563166837 /nfs/dbraw/zinc/16/68/37/563166837.db2.gz SBBODXSOBKNATM-UHFFFAOYSA-N 0 1 428.511 4.109 1 0 IIAFMN Cc1c(F)cccc1Oc1c(C(=O)N2CCNCC2)c2cccnc2n1-c1ccccc1 ZINC000072181159 563167148 /nfs/dbraw/zinc/16/71/48/563167148.db2.gz JVHGQRPZNPTLKM-UHFFFAOYSA-N 0 1 430.483 4.311 1 0 IIAFMN Cc1c(F)cc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1 ZINC000072183537 563167586 /nfs/dbraw/zinc/16/75/86/563167586.db2.gz LIMOPKQJPURYKV-UHFFFAOYSA-N 0 1 448.473 4.450 1 0 IIAFMN Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ccncc2n1-c1ccccc1 ZINC000072184139 563167795 /nfs/dbraw/zinc/16/77/95/563167795.db2.gz NQBASSXPLSDNHE-UHFFFAOYSA-N 0 1 426.520 4.480 1 0 IIAFMN NC(=O)c1cccc(N2CCC(N[C@@H](c3cccnc3)c3ccc(Cl)cc3F)CC2)c1 ZINC000072184888 563167856 /nfs/dbraw/zinc/16/78/56/563167856.db2.gz KEPRPJWFKRXOAR-QHCPKHFHSA-N 0 1 438.934 4.321 1 0 IIAFMN NC(=O)c1cccc(N2CCC(N[C@H](c3cccnc3)c3ccc(Cl)cc3F)CC2)c1 ZINC000072184889 563167860 /nfs/dbraw/zinc/16/78/60/563167860.db2.gz KEPRPJWFKRXOAR-HSZRJFAPSA-N 0 1 438.934 4.321 1 0 IIAFMN O=C(NCCCn1ccnc1)c1ccc(O)c2nc(-c3ccc(Cl)cc3Cl)[nH]c21 ZINC000073311712 563172291 /nfs/dbraw/zinc/17/22/91/563172291.db2.gz MYNYLDGDHJFMCR-UHFFFAOYSA-N 0 1 430.295 4.259 1 0 IIAFMN CCNc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000000603608 562918679 /nfs/dbraw/zinc/91/86/79/562918679.db2.gz APMNCEGMCPPDAT-UHFFFAOYSA-N 0 1 439.479 4.062 1 0 IIAFMN O=C([O-])C[C@H]1CC(CNC(=O)CCCNc2[nH]c3ccccc3[nH+]2)=CCc2ccccc21 ZINC000001909819 562925382 /nfs/dbraw/zinc/92/53/82/562925382.db2.gz RQMPMSIEFFKLGD-LJQANCHMSA-N 0 1 432.524 4.002 1 0 IIAFMN Cc1cc2nc(N3CCC(N[C@@H](C)c4nc(-c5ccccn5)no4)CC3)nc(C)c2cc1C ZINC000011995740 562980239 /nfs/dbraw/zinc/98/02/39/562980239.db2.gz YTLSHGNGHIGPGE-SFHVURJKSA-N 0 1 443.555 4.320 1 0 IIAFMN CCCCc1[nH+]cc(C=C(Cc2cccs2)C(=O)[O-])n1Cc1ccc(-c2nn[nH]n2)cc1 ZINC000013831914 563011211 /nfs/dbraw/zinc/01/12/11/563011211.db2.gz UBLHBUGQSZXSRG-LDADJPATSA-N 0 1 448.552 4.226 1 0 IIAFMN Cc1nn(C2CCCCC2)c2sc(C(=O)NC3CCC(N4CCOCC4)CC3)cc12 ZINC000043102211 563118682 /nfs/dbraw/zinc/11/86/82/563118682.db2.gz OVWCBUHOKLCTEP-UHFFFAOYSA-N 0 1 430.618 4.285 1 0 IIAFMN COc1cccc(-c2cc(C(=O)Nc3coc4cc(O)cc(=O)c-4c3O)ccc2OC)c1 ZINC000045353897 563132395 /nfs/dbraw/zinc/13/23/95/563132395.db2.gz QLBXMEPUKIRLHJ-UHFFFAOYSA-N 0 1 433.416 4.141 1 0 IIAFMN CCN1CCN(c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(C)n2)CC1 ZINC000064527537 563154588 /nfs/dbraw/zinc/15/45/88/563154588.db2.gz SGQXNCAJHNLGJT-UHFFFAOYSA-N 0 1 435.959 4.500 1 0 IIAFMN Cn1ccc(-c2cc(Nc3ccc4nc(-c5ccc(F)cc5)cc(N)c4c3)nc(N)n2)n1 ZINC000095573613 563185144 /nfs/dbraw/zinc/18/51/44/563185144.db2.gz ANOJNLCFPCBZPE-UHFFFAOYSA-N 0 1 426.459 4.139 1 0 IIAFMN CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cc1cnc[nH]1)c1ccc(C(C)(C)C)cc1 ZINC000095595018 563191175 /nfs/dbraw/zinc/19/11/75/563191175.db2.gz PNYFANHFRIRPHY-HSZRJFAPSA-N 0 1 447.583 4.334 1 0 IIAFMN CCN1CCN(c2cc(C)c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2)CC1 ZINC000013581278 535743019 /nfs/dbraw/zinc/74/30/19/535743019.db2.gz UUCCOLYYQJSQJL-UHFFFAOYSA-N 0 1 438.959 4.356 1 0 IIAFMN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(C)cc3C)c21 ZINC000002928065 562930646 /nfs/dbraw/zinc/93/06/46/562930646.db2.gz QCYUQJZAZLRXAQ-UHFFFAOYSA-N 0 1 437.359 4.166 1 0 IIAFMN CC(=O)c1ccccc1N1CCN(CCCC[C@@]23CCCc4cccc(c42)NC3=O)CC1 ZINC000013473687 562988396 /nfs/dbraw/zinc/98/83/96/562988396.db2.gz CEXWBNJTMYHTQB-HHHXNRCGSA-N 0 1 431.580 4.408 1 0 IIAFMN COc1ccccc1N1CCN(CCCCNC(=O)Cc2ccc3ccccc3c2)CC1 ZINC000013526224 562991713 /nfs/dbraw/zinc/99/17/13/562991713.db2.gz RGVVYJTVAURUOT-UHFFFAOYSA-N 0 1 431.580 4.110 1 0 IIAFMN CCCCOCC[N@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1 ZINC000013746878 563004005 /nfs/dbraw/zinc/00/40/05/563004005.db2.gz DIUDAQSROUSOQQ-NKKJXINNSA-N 0 1 441.524 4.082 1 0 IIAFMN O=C([O-])[C@@H]1CCC[N@@H+](CCOCCN2c3ccccc3CCc3ccc(Cl)cc32)C1 ZINC000013863091 563013162 /nfs/dbraw/zinc/01/31/62/563013162.db2.gz GAKBMPISCYDAOY-HXUWFJFHSA-N 0 1 428.960 4.390 1 0 IIAFMN O=C([O-])[C@@H]1CCC[N@@H+](CCOCCN2c3ccc(F)cc3CCc3cc(F)ccc32)C1 ZINC000013863093 563013291 /nfs/dbraw/zinc/01/32/91/563013291.db2.gz VSEZURDBVFFZNO-LJQANCHMSA-N 0 1 430.495 4.015 1 0 IIAFMN CC[C@H](Nc1ncnc2[nH]cnc21)c1nc2cccc(C)c2c(=O)n1-c1cc(F)cc(F)c1 ZINC000013986671 563014281 /nfs/dbraw/zinc/01/42/81/563014281.db2.gz WSFYPJICJPIWOT-INIZCTEOSA-N 0 1 447.449 4.202 1 0 IIAFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1nc[nH]n1 ZINC000026495719 563032596 /nfs/dbraw/zinc/03/25/96/563032596.db2.gz XHMJMUASXPJSAD-FSSWDIPSSA-N 0 1 436.556 4.018 1 0 IIAFMN CC[C@@H](/C=C/C(=O)OCCN(C)C)[C@]1(C)CC[C@@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O ZINC000026834834 563037312 /nfs/dbraw/zinc/03/73/12/563037312.db2.gz IJRWRMFNPYXLPH-YJAWFSTLSA-N 0 1 433.633 4.236 1 0 IIAFMN COC(=O)c1ccc(OCCCN2CCC(C(=O)c3nc4ccccc4s3)CC2)cc1 ZINC000027868255 563047672 /nfs/dbraw/zinc/04/76/72/563047672.db2.gz XTNFRILIQDRAPH-UHFFFAOYSA-N 0 1 438.549 4.447 1 0 IIAFMN CCCCCCOc1ccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nn[nH]n2)CO3)cc1 ZINC000028000917 563049220 /nfs/dbraw/zinc/04/92/20/563049220.db2.gz OXRKVTBERXJUQW-QGFLDLQWSA-N 0 1 449.511 4.323 1 0 IIAFMN C[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(F)c(Br)cc1F ZINC000028820583 563065209 /nfs/dbraw/zinc/06/52/09/563065209.db2.gz NAQDGVQPHWWCBD-SNVBAGLBSA-N 0 1 429.286 4.118 1 0 IIAFMN C[N@@H+](CCOc1ccc(-c2ccc3c(c2)OCCO3)cc1-c1cccs1)CC(=O)[O-] ZINC000028958403 563070517 /nfs/dbraw/zinc/07/05/17/563070517.db2.gz MYGATJNXEVNVDR-UHFFFAOYSA-N 0 1 425.506 4.249 1 0 IIAFMN O=C(N[C@@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc54)CC3)cc21)C1CC1 ZINC000029038602 563071828 /nfs/dbraw/zinc/07/18/28/563071828.db2.gz GYVLPHYAFKCJIG-HSZRJFAPSA-N 0 1 446.620 4.175 1 0 IIAFMN O=c1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2[nH]1 ZINC000038210675 563097023 /nfs/dbraw/zinc/09/70/23/563097023.db2.gz XBWNTYFNUFPCHL-UHFFFAOYSA-N 0 1 447.366 4.211 1 0 IIAFMN CC(C)[C@@H](C)Nc1cc(-c2[nH]c(SC[C@H](O)CO)nc2-c2ccc(F)cc2)ccn1 ZINC000040861890 563108200 /nfs/dbraw/zinc/10/82/00/563108200.db2.gz REHAUQAQYJALOK-RDTXWAMCSA-N 0 1 430.549 4.180 1 0 IIAFMN Cc1cc(CN2CC[C@H](N3CC(c4ccccc4)(c4ccccc4)OCC3=O)C2)ccc1O ZINC000045192567 563123869 /nfs/dbraw/zinc/12/38/69/563123869.db2.gz MBLQVNRNNONSHE-VWLOTQADSA-N 0 1 442.559 4.078 1 0 IIAFMN C[N@@H+](CCO)Cc1ccc(-c2ccc([N-]S(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000045193263 563124062 /nfs/dbraw/zinc/12/40/62/563124062.db2.gz MJWQCWYZIDPTPZ-UHFFFAOYSA-N 0 1 447.560 4.127 1 0 IIAFMN COCCN1[C@H](C)CN(C(=O)c2cn3c4c2cccc4OC[C@H]3C2CCCCC2)C[C@@H]1C ZINC000058487380 563143628 /nfs/dbraw/zinc/14/36/28/563143628.db2.gz XMSSPOBHGWYFIL-YYDVJCTNSA-N 0 1 439.600 4.336 1 0 IIAFMN COc1ccc([C@@H](NCCNc2cc[nH+]c3cc(Cl)ccc23)SCC(=O)[O-])cc1O ZINC000072106378 563163048 /nfs/dbraw/zinc/16/30/48/563163048.db2.gz VRFDINLMVRGEEV-NRFANRHFSA-N 0 1 447.944 4.121 1 0 IIAFMN COc1ccccc1OC[C@H](O)CN(C)Cc1c(C)nn(Cc2ccccc2Cl)c1C ZINC000072182517 563167484 /nfs/dbraw/zinc/16/74/84/563167484.db2.gz JIVNADXFRMEDNH-HXUWFJFHSA-N 0 1 443.975 4.082 1 0 IIAFMN CC(C)c1ccc(S(=O)(=O)n2cc(Cl)c3c2cccc3CN2CCN(C)CC2)cc1 ZINC000095558192 563181830 /nfs/dbraw/zinc/18/18/30/563181830.db2.gz YCQPCOHBAJUJHC-UHFFFAOYSA-N 0 1 446.016 4.403 1 0 IIAFMN Cc1cn([C@@H]2CCCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)c(=O)[nH]c1=O ZINC000095577672 563186337 /nfs/dbraw/zinc/18/63/37/563186337.db2.gz GICHQYPJZXPCMX-LJQANCHMSA-N 0 1 425.916 4.128 1 0 IIAFMN O=S(=O)([N-]c1nccs1)c1ccc(Oc2ccc(C[NH+]3CCC3)c(F)c2)c(F)c1 ZINC000095580748 563187375 /nfs/dbraw/zinc/18/73/75/563187375.db2.gz REYYVASSGPMTKV-UHFFFAOYSA-N 0 1 437.493 4.220 1 0 IIAFMN CCOC(=O)N(c1ccccc1)C1CCN(CCn2c3ccccc3n(C3CC3)c2=O)CC1 ZINC000095593921 563190837 /nfs/dbraw/zinc/19/08/37/563190837.db2.gz 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CCOc1ccccc1N(C)C(=O)[C@@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1 ZINC000027554148 563043621 /nfs/dbraw/zinc/04/36/21/563043621.db2.gz KZFHIHWZSCWXBD-LJQANCHMSA-N 0 1 445.003 4.407 1 0 IIAFMN O=C([O-])C[C@@H](c1ccccn1)n1ccc2cc(OCCc3ccc4c([nH+]3)NCCC4)ccc21 ZINC000028474601 563055652 /nfs/dbraw/zinc/05/56/52/563055652.db2.gz IETWETOHQHTRGK-DEOSSOPVSA-N 0 1 442.519 4.475 1 0 IIAFMN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1Cc1c2n[nH]c1C(=O)NCc1cccnc1 ZINC000028526101 563056867 /nfs/dbraw/zinc/05/68/67/563056867.db2.gz LAASPRZCSGRTBU-URNZLVBDSA-N 0 1 428.536 4.010 1 0 IIAFMN CCCCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000028572458 563059582 /nfs/dbraw/zinc/05/95/82/563059582.db2.gz RVRXXNHDJPRNIP-UHFFFAOYSA-N 0 1 439.585 4.056 1 0 IIAFMN O=c1cc(Cc2cccc3ccccc32)c(-c2ccccc2)c2n1[C@H](c1nn[nH]n1)CS2 ZINC000029046810 563072613 /nfs/dbraw/zinc/07/26/13/563072613.db2.gz JRRXVBLCCCUVHO-NRFANRHFSA-N 0 1 437.528 4.468 1 0 IIAFMN CCCNc1nc(N)nc(CC)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000036349181 563093094 /nfs/dbraw/zinc/09/30/94/563093094.db2.gz ITKGEFGJIMSFMD-UHFFFAOYSA-N 0 1 439.585 4.126 1 0 IIAFMN COc1ccc(CN2CCN([C@H](c3ccccc3OC)[C@@H](O)c3ccccc3)CC2)cc1 ZINC000039238997 563098913 /nfs/dbraw/zinc/09/89/13/563098913.db2.gz LEMLVVIAHJNKGQ-SXOMAYOGSA-N 0 1 432.564 4.296 1 0 IIAFMN Cc1cc(C(=O)N2CCCC2)ccc1[C@@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O ZINC000040893988 563110242 /nfs/dbraw/zinc/11/02/42/563110242.db2.gz UXMBOWUHUXOPJF-IBGZPJMESA-N 0 1 428.916 4.273 1 0 IIAFMN O=C([O-])c1cc(C[N@H+]2CCc3ccccc3[C@@H]2c2ccccc2F)c2ccccn2c1=O ZINC000043207353 563119659 /nfs/dbraw/zinc/11/96/59/563119659.db2.gz XZJFLYUQOIFSKZ-XMMPIXPASA-N 0 1 428.463 4.285 1 0 IIAFMN CCCCc1nn2ncccc2c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1 ZINC000053184983 563141205 /nfs/dbraw/zinc/14/12/05/563141205.db2.gz FLUPOKVTJQLXSE-UHFFFAOYSA-N 0 1 442.571 4.024 1 0 IIAFMN CN1CCN(c2cccc(N(CC3CC3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1 ZINC000058583642 563145267 /nfs/dbraw/zinc/14/52/67/563145267.db2.gz PLVZHOWVQHWPON-UHFFFAOYSA-N 0 1 435.593 4.197 1 0 IIAFMN CN1C[C@](OCCCO[N+](=O)[O-])(c2ccc(-c3ccccc3)cc2)O[C@@H]2CCCC[C@H]21 ZINC000058648670 563145902 /nfs/dbraw/zinc/14/59/02/563145902.db2.gz WOGXTMUXAKBBQQ-WXFUMESZSA-N 0 1 426.513 4.395 1 0 IIAFMN O=C([N-]c1ccn(CCC[NH2+]Cc2cccc3ccccc32)c(=O)n1)OCc1ccccc1 ZINC000061922403 563149382 /nfs/dbraw/zinc/14/93/82/563149382.db2.gz VLQXMDXJYOSLIH-UHFFFAOYSA-N 0 1 442.519 4.325 3 0 IIAFMN Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1C1CCOCC1 ZINC000064512892 563154069 /nfs/dbraw/zinc/15/40/69/563154069.db2.gz PJHOTDYSRPDAKE-UHFFFAOYSA-N 0 1 435.543 4.077 1 0 IIAFMN O=C1OC2(CN1c1ccccc1)CCN(c1nc3ccc(OC(F)(F)F)cc3[nH]1)CC2 ZINC000064559783 563156139 /nfs/dbraw/zinc/15/61/39/563156139.db2.gz RFQNPTRZWGFVHE-UHFFFAOYSA-N 0 1 432.402 4.457 1 0 IIAFMN Cc1c(F)cccc1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1 ZINC000072177950 563166087 /nfs/dbraw/zinc/16/60/87/563166087.db2.gz WGBJLWOTOSXBKH-UHFFFAOYSA-N 0 1 430.483 4.311 1 0 IIAFMN Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccncc2n1-c1ccccc1 ZINC000072179867 563166648 /nfs/dbraw/zinc/16/66/48/563166648.db2.gz UBQLPSKXNJWLLR-UHFFFAOYSA-N 0 1 430.483 4.311 1 0 IIAFMN C=Cc1ccccc1Cn1nc(C)c(CN(C)C[C@@H](O)COc2ccc(OCC)cc2)c1C ZINC000072181699 563167312 /nfs/dbraw/zinc/16/73/12/563167312.db2.gz QNELBWWOJJNNKD-XMMPIXPASA-N 0 1 449.595 4.462 1 0 IIAFMN O=C(c1c2ncccc2n(-c2ccccc2)c1Oc1cc(F)ccc1F)N1CCNCC1 ZINC000072183204 563167582 /nfs/dbraw/zinc/16/75/82/563167582.db2.gz MIRBWZLNJHIWSD-UHFFFAOYSA-N 0 1 434.446 4.141 1 0 IIAFMN CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2[nH]cnc21 ZINC000003796955 562938114 /nfs/dbraw/zinc/93/81/14/562938114.db2.gz MIRXXMHVNHKOIG-UHFFFAOYSA-N 0 1 425.500 4.007 1 0 IIAFMN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1c(C(=O)NCc3ccccn3)[nH]nc12 ZINC000013672659 563000004 /nfs/dbraw/zinc/00/00/04/563000004.db2.gz HUEZAYQWEHAOOR-UYDMNARISA-N 0 1 428.536 4.010 1 0 IIAFMN CC(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1 ZINC000013813367 563009012 /nfs/dbraw/zinc/00/90/12/563009012.db2.gz MESCZZRDZFQCFT-OAQYLSRUSA-N 0 1 439.357 4.152 1 0 IIAFMN CCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nn[nH]n2)CO3)cc1 ZINC000028007973 563049606 /nfs/dbraw/zinc/04/96/06/563049606.db2.gz PWEJTHONIDHCLI-IBUXMESJSA-N 0 1 433.512 4.487 1 0 IIAFMN C[C@H](c1nc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)no1)[C@H](N)C(F)=C1CCCC1 ZINC000029126088 563074579 /nfs/dbraw/zinc/07/45/79/563074579.db2.gz NBLWLYVRVVAYFB-BONVTDFDSA-N 0 1 433.427 4.259 1 0 IIAFMN C[C@@H](O)c1cnc(N2CCN(c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)c(Cl)c1 ZINC000034642399 563086690 /nfs/dbraw/zinc/08/66/90/563086690.db2.gz DQGYMDLWMZMJJV-LLVKDONJSA-N 0 1 425.842 4.010 1 0 IIAFMN Cc1nnc2n1-c1ccc(NC(=O)C3CCN(Cc4ccc(Cl)cc4)CC3)cc1CC2 ZINC000040894623 563110325 /nfs/dbraw/zinc/11/03/25/563110325.db2.gz DXWKXXMAPKKMQV-UHFFFAOYSA-N 0 1 435.959 4.178 1 0 IIAFMN CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(CO)cc6)ccc54)nc32)CC1 ZINC000040913365 563111103 /nfs/dbraw/zinc/11/11/03/563111103.db2.gz XJMUQSPFRGDRSM-UHFFFAOYSA-N 0 1 438.535 4.017 1 0 IIAFMN COc1ccccc1OC[C@@H](O)CN(C)Cc1c(C)nn(Cc2ccccc2Cl)c1C ZINC000072182516 563167495 /nfs/dbraw/zinc/16/74/95/563167495.db2.gz JIVNADXFRMEDNH-FQEVSTJZSA-N 0 1 443.975 4.082 1 0 IIAFMN O[C@H](CCN1CCN(c2cccc3c2OCCO3)CC1)c1csc2ccc(F)cc21 ZINC000013491149 562990399 /nfs/dbraw/zinc/99/03/99/562990399.db2.gz HHHBXYJMJDRSJI-HXUWFJFHSA-N 0 1 428.529 4.057 1 0 IIAFMN COc1cc(/C=C\c2ccc(OC)c(NC(=O)[C@@H](N)Cc3ccccc3)c2)cc2c1OCO2 ZINC000013493212 562990849 /nfs/dbraw/zinc/99/08/49/562990849.db2.gz YZAVTYZJEWCRAJ-GWQNQTGSSA-N 0 1 446.503 4.111 1 0 IIAFMN COc1ccc(S(=O)(=O)c2ccc(CN3CCN(C4CCCCC4)C[C@H]3C)cc2)cc1 ZINC000022924586 563025822 /nfs/dbraw/zinc/02/58/22/563025822.db2.gz VFKYCWCBFFUIIU-HXUWFJFHSA-N 0 1 442.625 4.367 1 0 IIAFMN COc1ccc(C(F)(F)F)cc1[C@H]1COC[C@]2(C1)OCCN[C@H]2c1ccc(F)cc1 ZINC000026566569 563033115 /nfs/dbraw/zinc/03/31/15/563033115.db2.gz FPUVUFYSZBNZLU-NQERJWCQSA-N 0 1 425.422 4.457 1 0 IIAFMN COC(=O)[C@]12CCCN1C[C@](Cc1ccc3ccccc3c1)(NC(=O)OC(C)(C)C)CC2 ZINC000026578088 563034032 /nfs/dbraw/zinc/03/40/32/563034032.db2.gz DQTPASJHHDKYEQ-IZZNHLLZSA-N 0 1 438.568 4.447 1 0 IIAFMN CCOc1ccccc1N(C)C(=O)[C@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1 ZINC000027554150 563043641 /nfs/dbraw/zinc/04/36/41/563043641.db2.gz KZFHIHWZSCWXBD-IBGZPJMESA-N 0 1 445.003 4.407 1 0 IIAFMN O=C1NCN(c2ccccc2)C12CCN(C(c1ccc(F)cc1)c1ccc(F)cc1)CC2 ZINC000028886225 563068169 /nfs/dbraw/zinc/06/81/69/563068169.db2.gz YROLXDODAUVJLI-UHFFFAOYSA-N 0 1 433.502 4.483 1 0 IIAFMN CC(C)C(=O)N[C@@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc54)CC3)cc21 ZINC000029038607 563071841 /nfs/dbraw/zinc/07/18/41/563071841.db2.gz NDCFZCPGTKKFMD-HSZRJFAPSA-N 0 1 448.636 4.421 1 0 IIAFMN O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2cccc(O)c2)CC1 ZINC000034802140 563087600 /nfs/dbraw/zinc/08/76/00/563087600.db2.gz OWTHNZCKZNYDHG-UHFFFAOYSA-N 0 1 427.548 4.326 1 0 IIAFMN CCC[C@H](C)Nc1nc(C)cc(N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2)n1 ZINC000045201834 563124810 /nfs/dbraw/zinc/12/48/10/563124810.db2.gz HRKKDVOYJFIZRN-RXVVDRJESA-N 0 1 427.593 4.407 1 0 IIAFMN Cc1cccc2nc(-c3ccc(-c4ccc(NC(=O)CN5CCN(C)CC5)cc4)cc3)[nH]c21 ZINC000045335302 563131245 /nfs/dbraw/zinc/13/12/45/563131245.db2.gz AMIPVNAMAMGGED-UHFFFAOYSA-N 0 1 439.563 4.391 1 0 IIAFMN CCOc1cc(CN2CCC(Nc3nc4cc(NC(C)=O)ccc4o3)CC2)ccc1OC ZINC000049792388 563139849 /nfs/dbraw/zinc/13/98/49/563139849.db2.gz XOEOXYIMADHJLD-UHFFFAOYSA-N 0 1 438.528 4.270 1 0 in-vitro IIAFMN CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccc(Cl)cc4)CC3)C2)cs1 ZINC000064548899 563155548 /nfs/dbraw/zinc/15/55/48/563155548.db2.gz WBBYBFVZVFEOLK-UHFFFAOYSA-N 0 1 434.005 4.427 1 0 IIAFMN Cc1ccc(C)c(Oc2c(C(=O)N3CCNCC3)c3ncccc3n2-c2ccccc2)c1 ZINC000072183339 563167593 /nfs/dbraw/zinc/16/75/93/563167593.db2.gz MIBPTBOQIKZVOD-UHFFFAOYSA-N 0 1 426.520 4.480 1 0 IIAFMN O=C(c1cscn1)N1CCC(N[C@@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 ZINC000072186270 563168209 /nfs/dbraw/zinc/16/82/09/563168209.db2.gz PRPFRWYIKRSJRR-FQEVSTJZSA-N 0 1 430.936 4.314 1 0 IIAFMN Cc1ccc(Oc2cccc(CN3CCC[C@H](n4cc(C)c(=O)[nH]c4=O)C3)c2)cc1Cl ZINC000095571791 563184558 /nfs/dbraw/zinc/18/45/58/563184558.db2.gz RQVBEYJGUUARAF-IBGZPJMESA-N 0 1 439.943 4.436 1 0 IIAFMN O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cccc(-c3ccccn3)c2o1 ZINC000095580418 563187284 /nfs/dbraw/zinc/18/72/84/563187284.db2.gz RHEXLHIHPNHWGB-UKILVPOCSA-N 0 1 438.531 4.325 1 0 IIAFMN COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c(O)c(C(C)=O)c(O)c2c1OC(C)(C)C=C2 ZINC000038846061 291382168 /nfs/dbraw/zinc/38/21/68/291382168.db2.gz QUKRUZLNSQPNGI-UHFFFAOYSA-N 0 1 442.464 4.006 1 0 biogenic,in-vitro IIAFMN O[C@@H](c1ccc(F)cc1)C1CCN(CCc2ccccc2I)CC1 ZINC000013473856 562988482 /nfs/dbraw/zinc/98/84/82/562988482.db2.gz UGKMIYGDPWUKLG-FQEVSTJZSA-N 0 1 439.312 4.418 1 0 IIAFMN Cc1cc(N2CCOCC2)c2c(n1)N(c1ccc(C(C)C)cc1Br)CC(=O)N2 ZINC000013584806 562995034 /nfs/dbraw/zinc/99/50/34/562995034.db2.gz QIQOVXWOBVJVCD-UHFFFAOYSA-N 0 1 445.361 4.203 1 0 IIAFMN CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1[nH+]ccc(C)c1C(=O)[O-] ZINC000013832833 563011649 /nfs/dbraw/zinc/01/16/49/563011649.db2.gz ISQDDSYNICWABK-UHFFFAOYSA-N 0 1 428.496 4.352 1 0 IIAFMN COc1ccc(CN(CCN2CCN(C/C=C/c3ccccc3)CC2)c2ccccn2)cc1 ZINC000022925680 563025968 /nfs/dbraw/zinc/02/59/68/563025968.db2.gz MHMSJQGEVKUFEQ-JXMROGBWSA-N 0 1 442.607 4.428 1 0 IIAFMN O=C1CCC[C@@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927462 563026199 /nfs/dbraw/zinc/02/61/99/563026199.db2.gz WWVCDGBLRMRJOM-OAQYLSRUSA-N 0 1 428.523 4.058 1 0 IIAFMN O=C1CC[C@](c2ccccc2)(C2CCN(Cc3cccc(Br)c3)CC2)C(=O)N1 ZINC000026009849 563028379 /nfs/dbraw/zinc/02/83/79/563028379.db2.gz DYTBYMZVEZJGCL-QHCPKHFHSA-N 0 1 441.369 4.036 1 0 IIAFMN COc1ccc(OC)c(-c2cc(-c3c[nH]c4ccccc43)nc(N3CCN(C)CC3)n2)c1 ZINC000028476103 563055717 /nfs/dbraw/zinc/05/57/17/563055717.db2.gz CBPRIJFIAAMHPH-UHFFFAOYSA-N 0 1 429.524 4.061 1 0 IIAFMN COc1ccc(CN2CCC(N3C[C@H](c4ccnc5ccc(OC)cc54)OC3=O)CC2)cc1 ZINC000028893585 563068599 /nfs/dbraw/zinc/06/85/99/563068599.db2.gz QPSAYNQDLOGFNA-RUZDIDTESA-N 0 1 447.535 4.410 1 0 IIAFMN CC(C)[N@@H+](C)C/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000035827708 563090090 /nfs/dbraw/zinc/09/00/90/563090090.db2.gz QLHXHMQIDNKSGH-DHZHZOJOSA-N 0 1 442.581 4.418 1 0 IIAFMN C[N@H+]1CC[C@@H](C(=O)N[C@@H](CCCCCC(=O)[O-])c2nc(-c3ccc4ccccc4c3)c[nH]2)C1 ZINC000040875928 563109413 /nfs/dbraw/zinc/10/94/13/563109413.db2.gz SPCIJCNDEMGWBQ-YADHBBJMSA-N 0 1 448.567 4.374 1 0 IIAFMN CN(c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH]1)[C@@H]1CCOC1 ZINC000040937558 563113059 /nfs/dbraw/zinc/11/30/59/563113059.db2.gz SERMJUONYNLZRA-QGZVFWFLSA-N 0 1 432.446 4.378 1 0 IIAFMN CC(=O)N1CCC[C@H]1c1cc2nc(-c3ccccn3)[nH]c2cc1Oc1ccc(C(N)=O)cc1 ZINC000043120553 563118913 /nfs/dbraw/zinc/11/89/13/563118913.db2.gz UWOBFBNASCZBDV-QFIPXVFZSA-N 0 1 441.491 4.200 1 0 IIAFMN COc1ccc(NC(=O)c2cc(-c3cc(F)ccc3OC[C@@H]3CCCO3)n[nH]2)cc1OC ZINC000061902338 563147746 /nfs/dbraw/zinc/14/77/46/563147746.db2.gz JSQBAVSAEARINM-INIZCTEOSA-N 0 1 441.459 4.043 3 0 IIAFMN COc1cc(NC(=O)Nc2nc([C@@H](N)CCc3ccccc3)cs2)cc(OC)c1OC ZINC000061908478 563148963 /nfs/dbraw/zinc/14/89/63/563148963.db2.gz LJDZUKTWYAMHLJ-INIZCTEOSA-N 0 1 442.541 4.446 3 0 IIAFMN Cc1cc(C[N@H+]2CC[C@H](C(=O)Nc3ccc(Cl)cc3Cl)C2)ccc1OCC(=O)[O-] ZINC000066251986 563160105 /nfs/dbraw/zinc/16/01/05/563160105.db2.gz NQYTVFWRKWTMJR-HNNXBMFYSA-N 0 1 437.323 4.226 1 0 IIAFMN Cc1ncoc1C(=O)NC1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072101545 563162733 /nfs/dbraw/zinc/16/27/33/563162733.db2.gz ZPQKXTJLYNRLJM-FQEVSTJZSA-N 0 1 444.457 4.381 1 0 IIAFMN Cc1c(F)cc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cnccc2n1-c1ccccc1 ZINC000072180183 563166761 /nfs/dbraw/zinc/16/67/61/563166761.db2.gz KCNCOEDICAEBKM-UHFFFAOYSA-N 0 1 448.473 4.450 1 0 IIAFMN Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2c[nH]c(=O)cc2n1-c1ccccc1 ZINC000072180208 563166873 /nfs/dbraw/zinc/16/68/73/563166873.db2.gz IORKATLIJSVWBH-UHFFFAOYSA-N 0 1 446.482 4.016 1 0 IIAFMN CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)CC(C)CC3=O)c2)CC1 ZINC000003804298 132268095 /nfs/dbraw/zinc/26/80/95/132268095.db2.gz OKLHVQWFAGJSBO-UHFFFAOYSA-N 0 1 449.595 4.081 1 0 IIAFMN Cc1cc2nc(N3CCC(N[C@H](C)c4nc(-c5ccccn5)no4)CC3)nc(C)c2cc1C ZINC000011995739 562980154 /nfs/dbraw/zinc/98/01/54/562980154.db2.gz YTLSHGNGHIGPGE-GOSISDBHSA-N 0 1 443.555 4.320 1 0 IIAFMN COC(=O)[C@@]12C[C@H]3C[C@H](CCOCc4ccccc4)[C@@H]1[N@@H+](C3)CCc1c3ccccc3[nH]c12 ZINC000013522285 562991362 /nfs/dbraw/zinc/99/13/62/562991362.db2.gz JDFGPEMCSCTFBG-ZJEYLKNESA-N 0 1 444.575 4.452 1 0 IIAFMN C[C@@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3ccc(F)cc32)C[C@@H](C)N1C ZINC000013758943 563004753 /nfs/dbraw/zinc/00/47/53/563004753.db2.gz WTZPZKVXLNWNIL-HZPDHXFCSA-N 0 1 437.494 4.282 1 0 IIAFMN O=C(CN1CCN(CCCc2ccccc2)CC1)N(Cc1ccccc1)c1ccccc1 ZINC000022925753 563025974 /nfs/dbraw/zinc/02/59/74/563025974.db2.gz DKXHNCOJPUVDIZ-UHFFFAOYSA-N 0 1 427.592 4.470 1 0 IIAFMN CC[C@@H](Oc1cc(C)ccc1Cl)[C@@H](O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000028352269 563053218 /nfs/dbraw/zinc/05/32/18/563053218.db2.gz QQKDFOMOMVSUHG-FCHUYYIVSA-N 0 1 443.975 4.147 1 0 IIAFMN COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Cc1cccc(Cl)c1F)CC2 ZINC000028522557 563056106 /nfs/dbraw/zinc/05/61/06/563056106.db2.gz UEBSDSYSHPUUBY-IYBDPMFKSA-N 0 1 445.966 4.148 1 0 IIAFMN CN1CCN(c2nccc3cc4c(cc32)N(C(=O)c2ccccc2C(F)(F)F)CC4)CC1 ZINC000028525989 563056903 /nfs/dbraw/zinc/05/69/03/563056903.db2.gz KUCJQCCHBWTUDZ-UHFFFAOYSA-N 0 1 440.469 4.208 1 0 IIAFMN Brc1ccc(CCO[C@@H]2CCCC[C@H]2N2CCOCC2)c(Br)c1 ZINC000028653736 563061331 /nfs/dbraw/zinc/06/13/31/563061331.db2.gz VXBAWHDNKJASSK-QZTJIDSGSA-N 0 1 447.211 4.414 1 0 IIAFMN CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)Cc2csc3ccccc23)CC1 ZINC000028703158 563061616 /nfs/dbraw/zinc/06/16/16/563061616.db2.gz BGCRLWZEKQHZFB-QFIPXVFZSA-N 0 1 435.593 4.205 1 0 IIAFMN COc1ccc2nccc([C@@H]3CN([C@H]4CCN(Cc5cc6ccccc6[nH]5)C4)C(=O)O3)c2c1 ZINC000028892429 563068516 /nfs/dbraw/zinc/06/85/16/563068516.db2.gz INUSZQXXBJRUKZ-DFBJGRDBSA-N 0 1 442.519 4.493 1 0 IIAFMN CCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccnc2)n1C)CC3 ZINC000029127297 563074834 /nfs/dbraw/zinc/07/48/34/563074834.db2.gz WSSKPYCMFWWDPQ-UHFFFAOYSA-N 0 1 448.596 4.164 1 0 IIAFMN O=C(CSc1nc(-c2ccc(S(=O)(=O)c3ccccc3)cc2)n[nH]1)c1ccccc1 ZINC000049052603 563136986 /nfs/dbraw/zinc/13/69/86/563136986.db2.gz NMFWHHNKUVPQKB-UHFFFAOYSA-N 0 1 435.530 4.280 1 0 IIAFMN COc1ccc(CCNC(=O)Nc2nc([C@H](N)CCc3ccccc3)cs2)cc1OC ZINC000061903793 563148023 /nfs/dbraw/zinc/14/80/23/563148023.db2.gz ALDWAWHNXPUECQ-GOSISDBHSA-N 0 1 440.569 4.157 3 0 IIAFMN O=C1OC2(CN1c1ccccc1)CCN(c1nc3ccc(Br)cc3[nH]1)CC2 ZINC000064750300 563156790 /nfs/dbraw/zinc/15/67/90/563156790.db2.gz VNMDTHYZNXLTIK-UHFFFAOYSA-N 0 1 427.302 4.321 1 0 IIAFMN O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2N1 ZINC000071316084 563161908 /nfs/dbraw/zinc/16/19/08/563161908.db2.gz VULDVDPDFZYFND-UHFFFAOYSA-N 0 1 449.382 4.254 1 0 IIAFMN Cc1c(F)cccc1Oc1c(C(=O)N2CCNCC2)c2cnccc2n1-c1ccccc1 ZINC000072180288 563166840 /nfs/dbraw/zinc/16/68/40/563166840.db2.gz MPYQQGSSQREHPC-UHFFFAOYSA-N 0 1 430.483 4.311 1 0 IIAFMN Cc1c(F)cc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cccnc2n1-c1ccccc1 ZINC000072181160 563167142 /nfs/dbraw/zinc/16/71/42/563167142.db2.gz MKTMQFYFWHFMOG-UHFFFAOYSA-N 0 1 448.473 4.450 1 0 IIAFMN Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ncc(O)cc2n1-c1ccccc1 ZINC000072181542 563167218 /nfs/dbraw/zinc/16/72/18/563167218.db2.gz YHXAIWINNKJAHF-UHFFFAOYSA-N 0 1 442.519 4.186 1 0 IIAFMN CC(C)(O)CCc1c(=O)cc2occ(-c3cc4c(cc3O)OC(C)(C)C=C4)c(O)c-2c1O ZINC000014558335 291378803 /nfs/dbraw/zinc/37/88/03/291378803.db2.gz KGYHISLEEHDLNF-UHFFFAOYSA-N 0 1 438.476 4.465 1 0 biogenic,in-vitro IIAFMN C[C@@]1(C/C=C/c2ccccc2)Oc2cc3oc(C4(O)CCCC4)cc(=O)c3c(O)c2C[C@H]1O ZINC000085593560 291384426 /nfs/dbraw/zinc/38/44/26/291384426.db2.gz ZQCDFJLKUDLUQS-BJQOXMAESA-N 0 1 448.515 4.418 1 0 biogenic,in-vitro IIAFMN COc1ccccc1N1CCN(CCCCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000013526377 562991754 /nfs/dbraw/zinc/99/17/54/562991754.db2.gz GNCURQFERCHEMV-UHFFFAOYSA-N 0 1 443.547 4.047 1 0 IIAFMN CCN(CCCCO)C(=O)N(CC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682608 563001059 /nfs/dbraw/zinc/00/10/59/563001059.db2.gz HLBZTKNWROADNW-UHFFFAOYSA-N 0 1 430.389 4.040 1 0 IIAFMN Cc1noc(NS(=O)(=O)c2ccsc2COc2ccc(C)cc2)c1Br ZINC000013815693 563009326 /nfs/dbraw/zinc/00/93/26/563009326.db2.gz IEKGKMVSJIMMRX-UHFFFAOYSA-N 0 1 443.344 4.495 1 0 IIAFMN CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1[nH+]cc(C)cc1C(=O)[O-] ZINC000013832834 563011645 /nfs/dbraw/zinc/01/16/45/563011645.db2.gz MPBMSFMOTXPLEP-UHFFFAOYSA-N 0 1 428.496 4.352 1 0 IIAFMN O=C1CCCC[C@@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927474 563026195 /nfs/dbraw/zinc/02/61/95/563026195.db2.gz QCSMZUDZLGLVEL-JOCHJYFZSA-N 0 1 442.550 4.448 1 0 IIAFMN O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1 ZINC000026005802 563028305 /nfs/dbraw/zinc/02/83/05/563028305.db2.gz KIBLABCMQPRMIQ-QHCPKHFHSA-N 0 1 441.369 4.036 1 0 IIAFMN O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccccc3Br)CC2)C(=O)N1 ZINC000026008010 563028413 /nfs/dbraw/zinc/02/84/13/563028413.db2.gz PSWIYSNTEKDWMQ-HSZRJFAPSA-N 0 1 441.369 4.036 1 0 IIAFMN COc1cc2c(cc1OC)[C@@](C)(CCN1CCN(c3ccccc3Cl)CC1)OCC2 ZINC000027892245 563048056 /nfs/dbraw/zinc/04/80/56/563048056.db2.gz ITXYGSDFURIHJB-XMMPIXPASA-N 0 1 430.976 4.357 1 0 IIAFMN C[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(F)c(Br)cc1F ZINC000028820581 563065284 /nfs/dbraw/zinc/06/52/84/563065284.db2.gz NAQDGVQPHWWCBD-JTQLQIEISA-N 0 1 429.286 4.118 1 0 IIAFMN O=C([O-])C[C@H](c1ccccn1)n1ccc2cc(OCCc3ccc4c([nH+]3)NCCC4)ccc21 ZINC000028474605 563055631 /nfs/dbraw/zinc/05/56/31/563055631.db2.gz IETWETOHQHTRGK-XMMPIXPASA-N 0 1 442.519 4.475 1 0 IIAFMN COc1ccc2nccc([C@H]3CN([C@@H]4CCN(Cc5cc6ccccc6[nH]5)C4)C(=O)O3)c2c1 ZINC000028892423 563068486 /nfs/dbraw/zinc/06/84/86/563068486.db2.gz INUSZQXXBJRUKZ-KBMIEXCESA-N 0 1 442.519 4.493 1 0 IIAFMN COc1ccc(CN2CCC(N3C[C@@H](c4ccnc5ccc(OC)cc54)OC3=O)CC2)cc1 ZINC000028893581 563068581 /nfs/dbraw/zinc/06/85/81/563068581.db2.gz QPSAYNQDLOGFNA-VWLOTQADSA-N 0 1 447.535 4.410 1 0 IIAFMN CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C)c2)CC1 ZINC000029042649 563072247 /nfs/dbraw/zinc/07/22/47/563072247.db2.gz BCXCWJVLSDITQU-UHFFFAOYSA-N 0 1 429.568 4.029 1 0 IIAFMN O[C@@](CCCN1CCN(c2ncc(F)cn2)CC1)(c1ccc(F)cc1)C1CCCCC1 ZINC000029566676 563082650 /nfs/dbraw/zinc/08/26/50/563082650.db2.gz DFJIEXYUBMAVDS-XMMPIXPASA-N 0 1 430.543 4.125 1 0 IIAFMN Cc1nc2c(nc(-c3ccccc3)n2CCCN2CCOCC2)c(NCc2ccccc2)n1 ZINC000034121906 563085646 /nfs/dbraw/zinc/08/56/46/563085646.db2.gz IKIUEHCOJWASMZ-UHFFFAOYSA-N 0 1 442.567 4.136 1 0 IIAFMN CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)cc1 ZINC000035997789 563090579 /nfs/dbraw/zinc/09/05/79/563090579.db2.gz NEXVKNHJGXACAF-UXHICEINSA-N 0 1 426.504 4.098 1 0 IIAFMN O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3cccc(NC(=O)C4CC4)c3)c2o1 ZINC000038731810 563098175 /nfs/dbraw/zinc/09/81/75/563098175.db2.gz GHNCIOFKCQPWIS-QFIPXVFZSA-N 0 1 429.520 4.272 1 0 IIAFMN COc1ccc(CN2CCN([C@@H](c3ccccc3OC)[C@H](O)c3ccccc3)CC2)cc1 ZINC000039238994 563098923 /nfs/dbraw/zinc/09/89/23/563098923.db2.gz LEMLVVIAHJNKGQ-RRPNLBNLSA-N 0 1 432.564 4.296 1 0 IIAFMN COC(=O)c1ccccc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1 ZINC000045253079 563126824 /nfs/dbraw/zinc/12/68/24/563126824.db2.gz GWQHEYDNRXTXHL-UHFFFAOYSA-N 0 1 447.516 4.186 1 0 IIAFMN CC[NH2+]Cc1ccc(Oc2cccc(CC(=O)[O-])c2)c(NS(=O)(=O)c2ccccc2)c1 ZINC000045257933 563127513 /nfs/dbraw/zinc/12/75/13/563127513.db2.gz WHRRGNWPBXIQLV-UHFFFAOYSA-N 0 1 440.521 4.016 1 0 IIAFMN Nc1[nH]nc2nc(N3CCCCC3)c3c(c12)CCN(Cc1cccc(C(F)(F)F)c1)C3 ZINC000049113490 563138584 /nfs/dbraw/zinc/13/85/84/563138584.db2.gz MCTOAQPVGVJEQA-UHFFFAOYSA-N 0 1 430.478 4.108 1 0 IIAFMN CN1CCN(c2ccc(Nc3c(C(N)=O)cnc4cc(-c5ccoc5)ccc43)cc2)CC1 ZINC000053064468 563140916 /nfs/dbraw/zinc/14/09/16/563140916.db2.gz NIKQCPNLJPYFTQ-UHFFFAOYSA-N 0 1 427.508 4.089 1 0 IIAFMN COc1ccc(C[C@@H](N)c2csc(NC(=O)Nc3cc(OC)ccc3OC)n2)cc1 ZINC000061903724 563147997 /nfs/dbraw/zinc/14/79/97/563147997.db2.gz VXCUPUUBRPOZRF-MRXNPFEDSA-N 0 1 428.514 4.055 3 0 IIAFMN CN1CCN(c2ccc(-c3cc(NC=O)c4ncc(-c5ccc(F)cc5)n4c3)cc2)CC1 ZINC000061905359 563148309 /nfs/dbraw/zinc/14/83/09/563148309.db2.gz JZELDYSNNAIWHG-UHFFFAOYSA-N 0 1 429.499 4.128 3 0 IIAFMN CN1CCN(c2ccc(Nc3nc4c(OCc5cccc(Cl)c5)cccn4n3)cc2)CC1 ZINC000096169765 563195452 /nfs/dbraw/zinc/19/54/52/563195452.db2.gz HERUJUPVZOCTHE-UHFFFAOYSA-N 0 1 448.958 4.457 1 0 IIAFMN COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc2[nH]cc(C[C@@H]3CCC[N@H+]3C)c2c1 ZINC000013607609 562997511 /nfs/dbraw/zinc/99/75/11/562997511.db2.gz ZGTSMVDQMGDNRS-KRWDZBQOSA-N 0 1 433.961 4.267 1 0 IIAFMN COc1cc(NC(=O)C2CCC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000013756899 563004559 /nfs/dbraw/zinc/00/45/59/563004559.db2.gz NAIPHDYWZLQDLJ-SFHVURJKSA-N 0 1 441.959 4.092 1 0 IIAFMN O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccccc3Br)CC2)C(=O)N1 ZINC000026008004 563028410 /nfs/dbraw/zinc/02/84/10/563028410.db2.gz 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