smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1N(C)c1nc(C)[nH+]c2c1C[C@H](C)N2 ZINC000064454094 524527770 /nfs/dbraw/zinc/52/77/70/524527770.db2.gz UDQFRCZFLBZFMM-JTQLQIEISA-N 1 2 284.363 2.918 1 0 CFAFLO Oc1ccc(-c2ccc([C@@H](O)n3cc[nH+]c3)cc2)cc1 ZINC000062224904 526338632 /nfs/dbraw/zinc/33/86/32/526338632.db2.gz ZYNBWUOKYVUBFF-MRXNPFEDSA-N 1 2 266.300 2.795 1 0 CFAFLO O=C1CCc2cc([C@@H](C3CC3)n3cc[nH+]c3)cc3c2N1CC3 ZINC000095553135 185008405 /nfs/dbraw/zinc/00/84/05/185008405.db2.gz CPGZFWITSZFDAF-QGZVFWFLSA-N 1 2 293.370 2.718 1 0 CFAFLO CCOC(=O)/C(=C1/SCC[C@@H](C)S1)n1cc[nH+]c1 ZINC000026249716 171476010 /nfs/dbraw/zinc/47/60/10/171476010.db2.gz RPJCNJZHRGFORF-UUOLZROSSA-N 1 2 284.406 2.831 1 0 CFAFLO CC(C)(C)OC(=O)[C@@H]1C[C@H](Oc2cccc(Cl)c2)C[NH2+]1 ZINC000071341430 176130461 /nfs/dbraw/zinc/13/04/61/176130461.db2.gz JDNODEWPAZXFRG-STQMWFEESA-N 1 2 297.782 2.791 1 0 CFAFLO c1cn(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)c[nH+]1 ZINC000072116981 176318694 /nfs/dbraw/zinc/31/86/94/176318694.db2.gz RRSMQTBPLPCBAN-UHFFFAOYSA-N 1 2 288.314 2.719 1 0 CFAFLO c1cc2c(s1)C[N@H+](Cc1nnc(-c3ccccn3)o1)CC2 ZINC000095601071 185015449 /nfs/dbraw/zinc/01/54/49/185015449.db2.gz WRVKONROBWUHJH-UHFFFAOYSA-N 1 2 298.371 2.751 1 0 CFAFLO c1cc2c(s1)C[N@@H+](Cc1nnc(-c3ccccn3)o1)CC2 ZINC000095601071 185015450 /nfs/dbraw/zinc/01/54/50/185015450.db2.gz WRVKONROBWUHJH-UHFFFAOYSA-N 1 2 298.371 2.751 1 0 CFAFLO Cc1[nH+]ccc2[nH]c(=O)c(C(=O)N[C@@H]3CCCC[C@@H]3C)cc12 ZINC000003061727 169851648 /nfs/dbraw/zinc/85/16/48/169851648.db2.gz YPZXQFUWGAEUMU-IINYFYTJSA-N 1 2 299.374 2.540 3 0 CFAFLO Cc1nc2c3ccccc3nc(SCc3[nH]cc[nH+]3)n2n1 ZINC000071341432 176130670 /nfs/dbraw/zinc/13/06/70/176130670.db2.gz UOHYYEOWBSMAGB-UHFFFAOYSA-N 1 2 296.359 2.601 1 0 CFAFLO c1cn(-c2ccc(OCc3ccccn3)cc2)c[nH+]1 ZINC000013588737 581091313 /nfs/dbraw/zinc/09/13/13/581091313.db2.gz IMJROXJEYNKELD-UHFFFAOYSA-N 1 2 251.289 2.846 1 0 in-vivo CFAFLO CC(C)(C)n1nc(-c2cccc(O)c2)c2c1nc[nH+]c2N ZINC000006744107 170238824 /nfs/dbraw/zinc/23/88/24/170238824.db2.gz CPLGZXQPPYRNRC-UHFFFAOYSA-N 1 2 283.335 2.536 1 0 in-vivo CFAFLO CC[C@@H](C)Oc1ccc2[nH+]c(N)nc(N)c2c1Cl ZINC000045193810 175326901 /nfs/dbraw/zinc/32/69/01/175326901.db2.gz IAQKYTVDDSJROV-ZCFIWIBFSA-N 1 2 266.732 2.625 1 0 CFAFLO O=C1C[C@@]23C=CC[N@H+]4CC[C@H]5c6ccccc6N1[C@]42[C@@H]5CC3 ZINC000095486070 560061741 /nfs/dbraw/zinc/06/17/41/560061741.db2.gz QIGPQWKGPHTVIF-UAFONNFLSA-N 1 2 292.382 2.889 1 0 biogenic,in-vitro CFAFLO O=C1C[C@@]23C=CC[N@@H+]4CC[C@H]5c6ccccc6N1[C@]42[C@@H]5CC3 ZINC000095486070 560061743 /nfs/dbraw/zinc/06/17/43/560061743.db2.gz QIGPQWKGPHTVIF-UAFONNFLSA-N 1 2 292.382 2.889 1 0 biogenic,in-vitro CFAFLO Nc1nccn2c(C3CCC3)[nH+]c(-c3cccc(O)c3)c12 ZINC000028885061 581098363 /nfs/dbraw/zinc/09/83/63/581098363.db2.gz FYHLIVYLLJCASJ-UHFFFAOYSA-N 1 2 280.331 2.952 1 0 CFAFLO CC(C)[C@H](c1cc2c3c(c1)CCC(=O)N3CC2)n1cc[nH+]c1 ZINC000095556395 185009220 /nfs/dbraw/zinc/00/92/20/185009220.db2.gz QFVWNWUBYUMAPA-QGZVFWFLSA-N 1 2 295.386 2.964 1 0 CFAFLO COc1cccc(-c2nn(C(C)C)c3nc[nH+]c(N)c23)c1 ZINC000008581953 170341780 /nfs/dbraw/zinc/34/17/80/170341780.db2.gz KOICAHGTHMWKIZ-UHFFFAOYSA-N 1 2 283.335 2.665 1 0 CFAFLO COCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 ZINC000045188974 175326033 /nfs/dbraw/zinc/32/60/33/175326033.db2.gz FUBRFBIDIQZTBN-UHFFFAOYSA-N 1 2 299.161 2.761 1 0 CFAFLO Cc1csc2c1NC(=S)N(CCCn1cc[nH+]c1)C2 ZINC000045253461 175336712 /nfs/dbraw/zinc/33/67/12/175336712.db2.gz PHEYUECIVOQIOV-UHFFFAOYSA-N 1 2 292.433 2.856 1 0 CFAFLO Cc1c(-c2ccccc2)sc2[nH+]c(N)nc(N)c12 ZINC000005891687 170150879 /nfs/dbraw/zinc/15/08/79/170150879.db2.gz DMKSLYUPVBFQGV-UHFFFAOYSA-N 1 2 256.334 2.831 1 0 CFAFLO C[N@@H+]1CCO[C@@](O)(c2ccc(-c3ccc(F)cc3)cc2)C1 ZINC000040431289 174259780 /nfs/dbraw/zinc/25/97/80/174259780.db2.gz CEPSRYUIZLWMHN-QGZVFWFLSA-N 1 2 287.334 2.600 1 0 CFAFLO C[N@H+]1CCO[C@@](O)(c2ccc(-c3ccc(F)cc3)cc2)C1 ZINC000040431289 174259781 /nfs/dbraw/zinc/25/97/81/174259781.db2.gz CEPSRYUIZLWMHN-QGZVFWFLSA-N 1 2 287.334 2.600 1 0 CFAFLO Cc1cn(CCCN2Cc3ccccc3NC2=S)c[nH+]1 ZINC000045299466 175355084 /nfs/dbraw/zinc/35/50/84/175355084.db2.gz ZIBBFMLJCXQTQU-UHFFFAOYSA-N 1 2 286.404 2.794 1 0 CFAFLO CCOc1ccc(N(C)c2nc(N)[nH+]c3c2CCC3)cc1 ZINC000096934235 185132971 /nfs/dbraw/zinc/13/29/71/185132971.db2.gz YICSCFVPPPYJAG-UHFFFAOYSA-N 1 2 284.363 2.714 1 0 CFAFLO O=C1CCC(c2ccc(NCc3ccccc3)cc2)=[NH+]N1 ZINC000040641163 174364383 /nfs/dbraw/zinc/36/43/83/174364383.db2.gz OXBDCTCBBFADDF-UHFFFAOYSA-N 1 2 279.343 2.913 1 0 CFAFLO Cc1c(Cc2ccccc2)sc2[nH+]c(N)nc(N)c12 ZINC000005891582 170151138 /nfs/dbraw/zinc/15/11/38/170151138.db2.gz VQQXEPFQMVLAHH-UHFFFAOYSA-N 1 2 270.361 2.755 1 0 CFAFLO Cc1c2c(c(C)c(C)c1N)O[C@](C)(Cn1cc[nH+]c1)C2 ZINC000013652118 170574350 /nfs/dbraw/zinc/57/43/50/170574350.db2.gz GTBDDMWEEBLCDT-INIZCTEOSA-N 1 2 271.364 2.784 1 0 CFAFLO Cn1c[nH+]c(-c2ccccc2)c1[C@@H]1C[C@@H]1c1ccnc(N)n1 ZINC000040425287 174258876 /nfs/dbraw/zinc/25/88/76/174258876.db2.gz LUWKTNHNUUQNQZ-QWHCGFSZSA-N 1 2 291.358 2.730 1 0 CFAFLO c1ccc2cc(-c3nnnn3-c3cc[nH+]cc3)ccc2c1 ZINC000071281157 176108626 /nfs/dbraw/zinc/10/86/26/176108626.db2.gz UBAIOVJSAMIEER-UHFFFAOYSA-N 1 2 273.299 2.878 1 0 CFAFLO COc1cccc(-c2nc(Cn3cc[nH+]c3)co2)c1 ZINC000072183358 176335098 /nfs/dbraw/zinc/33/50/98/176335098.db2.gz ODFALYZARMJJQW-UHFFFAOYSA-N 1 2 255.277 2.595 1 0 CFAFLO Oc1cc(Cn2cc[nH+]c2)ccc1Oc1cccc(F)n1 ZINC000095577985 185011305 /nfs/dbraw/zinc/01/13/05/185011305.db2.gz QYSODJQOQSMKMY-UHFFFAOYSA-N 1 2 285.278 2.963 1 0 CFAFLO O=C1Cc2ccc(O)cc2C=[NH+]C=Cc2cc(O)ccc21 ZINC000169293581 188655835 /nfs/dbraw/zinc/65/58/35/188655835.db2.gz PHTNPJUNCWXYDO-HBDRURDRSA-N 1 2 279.295 2.926 1 0 CFAFLO Cc1cccc(CCc2cc(=O)oc3cc(O)ccc23)[nH+]1 ZINC000045337072 175360936 /nfs/dbraw/zinc/36/09/36/175360936.db2.gz LDCRVNBWINORDP-UHFFFAOYSA-N 1 2 281.311 2.987 1 0 CFAFLO CCc1[nH]c(C=C2C(=O)Nc3ccc(C(C)=O)cc32)c(C)[nH+]1 ZINC000072107274 176317261 /nfs/dbraw/zinc/31/72/61/176317261.db2.gz FXNNXPZDNVYJBC-JYRVWZFOSA-N 1 2 295.342 2.976 1 0 CFAFLO N[C@]1(Cl)C=CC=C(C2=CC=C[C@]([NH3+])(Cl)C2)C1 ZINC000205428632 382773575 /nfs/dbraw/zinc/77/35/75/382773575.db2.gz PGQQMUUPYKHNEY-VXGBXAGGSA-N 1 2 257.164 2.547 2 0 CFAFLO Cc1cc(O)ccc1-c1nn(C(C)C)c2nc[nH+]c(N)c12 ZINC000008581891 170341644 /nfs/dbraw/zinc/34/16/44/170341644.db2.gz FAWGCSGOLCHXBH-UHFFFAOYSA-N 1 2 283.335 2.670 1 0 CFAFLO COc1ccc(-c2nn(C(C)C)c3nc[nH+]c(N)c23)cc1C ZINC000071294556 176112253 /nfs/dbraw/zinc/11/22/53/176112253.db2.gz OROGNMYAIPBPKE-UHFFFAOYSA-N 1 2 297.362 2.973 1 0 CFAFLO Cn1nc(-c2ccc(C[NH+]3CCOCC3)o2)c2ccccc21 ZINC000082155007 177924798 /nfs/dbraw/zinc/92/47/98/177924798.db2.gz SZKHXBCVBQIEEK-UHFFFAOYSA-N 1 2 297.358 2.666 1 0 CFAFLO [NH2+]=C1Sc2cc(Br)ccc2C2=NCCCN12 ZINC000095574391 185010271 /nfs/dbraw/zinc/01/02/71/185010271.db2.gz SHMACSZYKQCHCW-UHFFFAOYSA-N 1 2 296.193 2.942 1 0 CFAFLO Cc1nc2ncn3[nH]c[nH+]c3c-2c1Cc1ccccc1 ZINC000006520456 170209064 /nfs/dbraw/zinc/20/90/64/170209064.db2.gz JBZVGCLWNMJBIV-UHFFFAOYSA-N 1 2 263.304 2.505 1 0 CFAFLO COC(C[N@H+](C)Cc1coc(-c2cccc(F)c2)n1)OC ZINC000072183387 176335402 /nfs/dbraw/zinc/33/54/02/176335402.db2.gz QRAWHQXHAHNBSR-UHFFFAOYSA-N 1 2 294.326 2.531 1 0 CFAFLO COC(C[N@@H+](C)Cc1coc(-c2cccc(F)c2)n1)OC ZINC000072183387 176335404 /nfs/dbraw/zinc/33/54/04/176335404.db2.gz QRAWHQXHAHNBSR-UHFFFAOYSA-N 1 2 294.326 2.531 1 0 CFAFLO CC[C@H](c1cc2c3c(c1)CCC(=O)N3CC2)n1cc[nH+]c1 ZINC000095555696 185008584 /nfs/dbraw/zinc/00/85/84/185008584.db2.gz JBKXXMSSWRLLLV-OAHLLOKOSA-N 1 2 281.359 2.718 1 0 CFAFLO Clc1ccc(CC[NH+]2CCOCC2)cc1Cl ZINC000095591027 185013634 /nfs/dbraw/zinc/01/36/34/185013634.db2.gz LAXFJFIZPUSPPT-UHFFFAOYSA-N 1 2 260.164 2.868 1 0 CFAFLO Cc1[nH+]ccc2[nH]c(=O)c(C(=O)N[C@H]3CCCC[C@H]3C)cc12 ZINC000003061718 169851743 /nfs/dbraw/zinc/85/17/43/169851743.db2.gz YPZXQFUWGAEUMU-YGRLFVJLSA-N 1 2 299.374 2.540 3 0 CFAFLO CCOC(=O)[C@@]1(Cc2ccccc2)CCCCC[NH2+]1 ZINC000005811400 170142124 /nfs/dbraw/zinc/14/21/24/170142124.db2.gz ARFWYGBVJQPYOZ-INIZCTEOSA-N 1 2 261.365 2.695 1 0 CFAFLO CO[C@@H](c1c[nH]c[nH+]1)c1sccc1Br ZINC000013862253 170605093 /nfs/dbraw/zinc/60/50/93/170605093.db2.gz XVGBCLJGMXHPIV-QMMMGPOBSA-N 1 2 273.155 2.970 1 0 CFAFLO CCC[N@@H+]1CCCC[C@@H]1c1nc2cccc(C(N)=O)c2[nH]1 ZINC000040379638 174250403 /nfs/dbraw/zinc/25/04/03/174250403.db2.gz ZAYFJAYEEOETOQ-CYBMUJFWSA-N 1 2 286.379 2.599 1 0 CFAFLO CCC[N@H+]1CCCC[C@@H]1c1nc2cccc(C(N)=O)c2[nH]1 ZINC000040379638 174250405 /nfs/dbraw/zinc/25/04/05/174250405.db2.gz ZAYFJAYEEOETOQ-CYBMUJFWSA-N 1 2 286.379 2.599 1 0 CFAFLO CCCc1[nH+]c(C)c2c(N(C)C)nc3ccc(OC)nc3n12 ZINC000049115326 521501816 /nfs/dbraw/zinc/50/18/16/521501816.db2.gz SLKDUSRQPIAILN-UHFFFAOYSA-N 1 2 299.378 2.613 1 0 CFAFLO Oc1ccc(-c2ccc([C@H](O)n3cc[nH+]c3)cc2)cc1 ZINC000058575368 526338196 /nfs/dbraw/zinc/33/81/96/526338196.db2.gz ZYNBWUOKYVUBFF-INIZCTEOSA-N 1 2 266.300 2.795 1 0 CFAFLO O=C1CCc2cc([C@H](C3CC3)n3cc[nH+]c3)cc3c2N1CC3 ZINC000095553136 185007819 /nfs/dbraw/zinc/00/78/19/185007819.db2.gz CPGZFWITSZFDAF-KRWDZBQOSA-N 1 2 293.370 2.718 1 0 CFAFLO COc1ccc(Nc2nc(N)[nH+]c3c2C[C@@H](C)C3)cc1 ZINC000096934247 185133159 /nfs/dbraw/zinc/13/31/59/185133159.db2.gz XOGLYASXYFJBLT-SECBINFHSA-N 1 2 270.336 2.546 1 0 CFAFLO C[N@@H+]1CCO[C@@](O)(c2ccc(-c3ccccc3F)cc2)C1 ZINC000040422190 174257777 /nfs/dbraw/zinc/25/77/77/174257777.db2.gz AOWQDBSTURJZNA-QGZVFWFLSA-N 1 2 287.334 2.600 1 0 CFAFLO C[N@H+]1CCO[C@@](O)(c2ccc(-c3ccccc3F)cc2)C1 ZINC000040422190 174257779 /nfs/dbraw/zinc/25/77/79/174257779.db2.gz AOWQDBSTURJZNA-QGZVFWFLSA-N 1 2 287.334 2.600 1 0 CFAFLO CC[C@H](C)Oc1ccc2[nH+]c(N)nc(N)c2c1Cl ZINC000045193813 175326654 /nfs/dbraw/zinc/32/66/54/175326654.db2.gz IAQKYTVDDSJROV-LURJTMIESA-N 1 2 266.732 2.625 1 0 CFAFLO COC(C[N@H+](C)Cc1coc(-c2ccc(C)cc2)n1)OC ZINC000072102902 176315810 /nfs/dbraw/zinc/31/58/10/176315810.db2.gz OKLCUIUIHHYVHK-UHFFFAOYSA-N 1 2 290.363 2.701 1 0 CFAFLO COC(C[N@@H+](C)Cc1coc(-c2ccc(C)cc2)n1)OC ZINC000072102902 176315812 /nfs/dbraw/zinc/31/58/12/176315812.db2.gz OKLCUIUIHHYVHK-UHFFFAOYSA-N 1 2 290.363 2.701 1 0 CFAFLO C[C@@H](Nc1c(Nc2cc[nH+]cc2)c(=O)c1=O)c1ccccc1 ZINC000100035297 581096316 /nfs/dbraw/zinc/09/63/16/581096316.db2.gz MCBPNFWHHNJTGN-LLVKDONJSA-N 1 2 293.326 2.594 1 0 in-vivo CFAFLO CC[C@@H](c1cc2c3c(c1)CCC(=O)N3CC2)n1cc[nH+]c1 ZINC000095555695 185008127 /nfs/dbraw/zinc/00/81/27/185008127.db2.gz JBKXXMSSWRLLLV-HNNXBMFYSA-N 1 2 281.359 2.718 1 0 CFAFLO Cn1nc(Cc2cccc3ccccc32)c2c1nc[nH+]c2N ZINC000071281907 176108666 /nfs/dbraw/zinc/10/86/66/176108666.db2.gz SZRCRQLPOHAVJL-UHFFFAOYSA-N 1 2 289.342 2.690 1 0 CFAFLO C[C@@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[N@H+]1C1CCC1 ZINC000040972792 581092382 /nfs/dbraw/zinc/09/23/82/581092382.db2.gz IGZLGFQFXDRWON-KRWDZBQOSA-N 1 2 298.390 2.525 1 0 CFAFLO CC(C)[C@@H](c1cc2c3c(c1)CCC(=O)N3CC2)n1cc[nH+]c1 ZINC000095556394 185009720 /nfs/dbraw/zinc/00/97/20/185009720.db2.gz QFVWNWUBYUMAPA-KRWDZBQOSA-N 1 2 295.386 2.964 1 0 CFAFLO COc1ccc(-c2nn(C(C)C)c3nc[nH+]c(N)c23)cc1 ZINC000008581986 170341752 /nfs/dbraw/zinc/34/17/52/170341752.db2.gz DUPSNQFPAJUAKA-UHFFFAOYSA-N 1 2 283.335 2.665 1 0 CFAFLO NC(=[NH2+])Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1 ZINC000027998520 171543005 /nfs/dbraw/zinc/54/30/05/171543005.db2.gz BKMCCTKXAZFEEK-UHFFFAOYSA-N 1 2 287.270 2.529 1 0 CFAFLO COc1c2ccoc2ccc1C1=NO[C@H](n2cc[nH+]c2)C1 ZINC000028572233 171564641 /nfs/dbraw/zinc/56/46/41/171564641.db2.gz RQEMIGBXKFLFLJ-AWEZNQCLSA-N 1 2 283.287 2.961 1 0 CFAFLO N[C@@]1(Cl)C=CC=C(C2=CC=C[C@@]([NH3+])(Cl)C2)C1 ZINC000205428611 534972501 /nfs/dbraw/zinc/97/25/01/534972501.db2.gz PGQQMUUPYKHNEY-RYUDHWBXSA-N 1 2 257.164 2.547 2 0 CFAFLO CC(C)(C)c1ccc(-c2n[nH]c3nc[nH+]c(N)c32)cc1 ZINC000008581885 170341952 /nfs/dbraw/zinc/34/19/52/170341952.db2.gz SODYJCMOYUIBII-UHFFFAOYSA-N 1 2 267.336 2.900 1 0 CFAFLO CC(C)n1nc(-c2ccc(O)c(F)c2)c2c1nc[nH+]c2N ZINC000008581950 170341998 /nfs/dbraw/zinc/34/19/98/170341998.db2.gz VBUMOGXFBGYXDV-UHFFFAOYSA-N 1 2 287.298 2.501 1 0 CFAFLO Cc1[nH+]ccc2[nH]c(=O)c(C(=O)N[C@@H]3CCCC[C@H]3C)cc12 ZINC000008584671 170342386 /nfs/dbraw/zinc/34/23/86/170342386.db2.gz YPZXQFUWGAEUMU-QMTHXVAHSA-N 1 2 299.374 2.540 3 0 CFAFLO C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[N@H+]1C1CCC1 ZINC000040972791 581092289 /nfs/dbraw/zinc/09/22/89/581092289.db2.gz IGZLGFQFXDRWON-QGZVFWFLSA-N 1 2 298.390 2.525 1 0 CFAFLO COc1ccc(Nc2nc(N)[nH+]c3c2C[C@H](C)C3)cc1 ZINC000096934248 185133012 /nfs/dbraw/zinc/13/30/12/185133012.db2.gz XOGLYASXYFJBLT-VIFPVBQESA-N 1 2 270.336 2.546 1 0 CFAFLO O[C@H]1c2cc(Cl)ccc2S[C@H]1Cn1cc[nH+]c1 ZINC000027415726 171516938 /nfs/dbraw/zinc/51/69/38/171516938.db2.gz RJHFKKKOUBPXBG-RYUDHWBXSA-N 1 2 266.753 2.744 1 0 CFAFLO CCOc1ccccc1-c1ccc2c(N)nc(N)[nH+]c2c1 ZINC000072116151 176318848 /nfs/dbraw/zinc/31/88/48/176318848.db2.gz YUQSMDFWZIVXAK-UHFFFAOYSA-N 1 2 280.331 2.860 1 0 CFAFLO Cc1nc(-c2ccccc2Nc2[nH+]cnc3[nH]ccc32)n[nH]1 ZINC000016052801 581091613 /nfs/dbraw/zinc/09/16/13/581091613.db2.gz OKGCSZUKOGMZAL-UHFFFAOYSA-N 1 2 291.318 2.795 1 0 in-vivo CFAFLO COc1ccc(N(C)c2nc(N)[nH+]c3c2C[C@@H](C)C3)cc1 ZINC000096934249 185132783 /nfs/dbraw/zinc/13/27/83/185132783.db2.gz GXKJYRHUKIFOBX-SNVBAGLBSA-N 1 2 284.363 2.570 1 0 CFAFLO COc1cc[nH+]c(CCc2nc3nc(C)cc(C)c3[nH]2)c1 ZINC000038458342 174142203 /nfs/dbraw/zinc/14/22/03/174142203.db2.gz WTIYHTZINRBDAQ-UHFFFAOYSA-N 1 2 282.347 2.764 1 0 CFAFLO CCC[N@@H+]1CCCC[C@H]1c1nc2cccc(C(N)=O)c2[nH]1 ZINC000040379639 174250467 /nfs/dbraw/zinc/25/04/67/174250467.db2.gz ZAYFJAYEEOETOQ-ZDUSSCGKSA-N 1 2 286.379 2.599 1 0 CFAFLO CCC[N@H+]1CCCC[C@H]1c1nc2cccc(C(N)=O)c2[nH]1 ZINC000040379639 174250469 /nfs/dbraw/zinc/25/04/69/174250469.db2.gz ZAYFJAYEEOETOQ-ZDUSSCGKSA-N 1 2 286.379 2.599 1 0 CFAFLO C[N@@H+]1CCO[C@](O)(c2ccc(-c3ccccc3F)cc2)C1 ZINC000040422188 174258014 /nfs/dbraw/zinc/25/80/14/174258014.db2.gz AOWQDBSTURJZNA-KRWDZBQOSA-N 1 2 287.334 2.600 1 0 CFAFLO C[N@H+]1CCO[C@](O)(c2ccc(-c3ccccc3F)cc2)C1 ZINC000040422188 174258015 /nfs/dbraw/zinc/25/80/15/174258015.db2.gz AOWQDBSTURJZNA-KRWDZBQOSA-N 1 2 287.334 2.600 1 0 CFAFLO C[N@@H+]1CCO[C@](O)(c2ccc(-c3ccc(F)cc3)cc2)C1 ZINC000040431287 174259829 /nfs/dbraw/zinc/25/98/29/174259829.db2.gz CEPSRYUIZLWMHN-KRWDZBQOSA-N 1 2 287.334 2.600 1 0 CFAFLO C[N@H+]1CCO[C@](O)(c2ccc(-c3ccc(F)cc3)cc2)C1 ZINC000040431287 174259830 /nfs/dbraw/zinc/25/98/30/174259830.db2.gz CEPSRYUIZLWMHN-KRWDZBQOSA-N 1 2 287.334 2.600 1 0 CFAFLO FC(F)[C@H]1Cc2ccc(C(F)(F)F)cc2C[NH2+]1 ZINC000013686870 294708418 /nfs/dbraw/zinc/70/84/18/294708418.db2.gz YJPNCPSOYFPBLF-SECBINFHSA-N 1 2 251.198 2.985 1 0 CFAFLO Cn1c[nH+]c(-c2ccccc2)c1[C@@H]1C[C@H]1c1ccnc(N)n1 ZINC000040425291 174258775 /nfs/dbraw/zinc/25/87/75/174258775.db2.gz LUWKTNHNUUQNQZ-CHWSQXEVSA-N 1 2 291.358 2.730 1 0 CFAFLO COC(=O)CCc1c[nH+]cn1Cc1ccc(Cl)cc1 ZINC000045372412 175364879 /nfs/dbraw/zinc/36/48/79/175364879.db2.gz URMQPTBWBWXGKZ-UHFFFAOYSA-N 1 2 278.739 2.690 1 0 CFAFLO CC(=O)c1cccc(-c2ccc3c(N)nc(N)[nH+]c3c2)c1 ZINC000072114148 176318121 /nfs/dbraw/zinc/31/81/21/176318121.db2.gz BGVUMMFSZABYHW-UHFFFAOYSA-N 1 2 278.315 2.664 1 0 CFAFLO CCNc1nc(N2CCCc3ccccc32)nc(NCC)[nH+]1 ZINC000058511673 520358757 /nfs/dbraw/zinc/35/87/57/520358757.db2.gz NDVLLPJLEPNHSY-UHFFFAOYSA-N 1 2 298.394 2.820 1 0 CFAFLO c1c[nH]c(-c2nnc(C[N@@H+]3CCc4ccsc4C3)o2)c1 ZINC000095604481 185015058 /nfs/dbraw/zinc/01/50/58/185015058.db2.gz FZBJDTHEORENKK-UHFFFAOYSA-N 1 2 286.360 2.685 1 0 CFAFLO c1c[nH]c(-c2nnc(C[N@H+]3CCc4ccsc4C3)o2)c1 ZINC000095604481 185015059 /nfs/dbraw/zinc/01/50/59/185015059.db2.gz FZBJDTHEORENKK-UHFFFAOYSA-N 1 2 286.360 2.685 1 0 CFAFLO [NH3+][C@H](Sc1ccccc1)C(=O)Nc1ccccc1 ZINC000205426256 382773566 /nfs/dbraw/zinc/77/35/66/382773566.db2.gz JPMAQKICCNCVER-CYBMUJFWSA-N 1 2 258.346 2.702 2 0 CFAFLO Cc1ccc([C@@H](c2ccns2)N2CC[NH+](C)CC2)cc1 ZINC000028256215 171554273 /nfs/dbraw/zinc/55/42/73/171554273.db2.gz PXQCDMNYOWOQJK-INIZCTEOSA-N 1 2 287.432 2.788 1 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GUCGAGSVDISAAV-UHFFFAOYSA-N 1 2 291.318 2.674 1 0 CFAFLO Cn1nc(-c2ccc3ccccc3c2)c2c1nc[nH+]c2N ZINC000020149030 171037362 /nfs/dbraw/zinc/03/73/62/171037362.db2.gz UOKGZPYGRJDACN-UHFFFAOYSA-N 1 2 275.315 2.766 1 0 in-vivo CFAFLO COC(=O)c1cc2occc2n1Cc1cn2ccccc2[nH+]1 ZINC000006739428 170236807 /nfs/dbraw/zinc/23/68/07/170236807.db2.gz AMWNCANUOKHVOL-UHFFFAOYSA-N 1 2 295.298 2.717 1 0 CFAFLO Cn1c[nH+]c(-c2ccccc2)c1[C@H]1C[C@@H]1c1ccnc(N)n1 ZINC000040425289 174259024 /nfs/dbraw/zinc/25/90/24/174259024.db2.gz LUWKTNHNUUQNQZ-STQMWFEESA-N 1 2 291.358 2.730 1 0 CFAFLO C[C@@H]1Oc2cc(Cl)ccc2C(=O)[C@H]1n1cc[nH+]c1 ZINC000040556624 174330768 /nfs/dbraw/zinc/33/07/68/174330768.db2.gz RWXITOGGVCCDOC-UFBFGSQYSA-N 1 2 262.696 2.741 1 0 CFAFLO Cc1ccc(-c2nn(C(C)C)c3nc[nH+]c(N)c23)cc1 ZINC000071295390 176112094 /nfs/dbraw/zinc/11/20/94/176112094.db2.gz MILDDBYLPYUFOX-UHFFFAOYSA-N 1 2 267.336 2.965 1 0 CFAFLO COc1cccc(-c2nc(Cn3c[nH+]c(C)c3)co2)c1 ZINC000072179936 176334839 /nfs/dbraw/zinc/33/48/39/176334839.db2.gz SUZAWELUCPWSER-UHFFFAOYSA-N 1 2 269.304 2.903 1 0 CFAFLO COc1ccc(N(C)c2nc(N)[nH+]c3c2C[C@H](C)C3)cc1 ZINC000096934250 185133239 /nfs/dbraw/zinc/13/32/39/185133239.db2.gz GXKJYRHUKIFOBX-JTQLQIEISA-N 1 2 284.363 2.570 1 0 CFAFLO Cc1sc2[nH+]c(N)nc(N)c2c1Cc1ccccc1 ZINC000005891297 170150837 /nfs/dbraw/zinc/15/08/37/170150837.db2.gz UBEKRQCLVPLZMA-UHFFFAOYSA-N 1 2 270.361 2.755 1 0 CFAFLO O=C1c2[nH]c3ccccc3c2CC[N@H+]2CCCC[C@H]12 ZINC000006004828 170167370 /nfs/dbraw/zinc/16/73/70/170167370.db2.gz IKUMTQZGVXFFFC-CQSZACIVSA-N 1 2 254.333 2.761 1 0 CFAFLO O=C1c2[nH]c3ccccc3c2CC[N@@H+]2CCCC[C@H]12 ZINC000006004828 170167371 /nfs/dbraw/zinc/16/73/71/170167371.db2.gz IKUMTQZGVXFFFC-CQSZACIVSA-N 1 2 254.333 2.761 1 0 CFAFLO C[N@@H+]1CCO[C@@](O)(c2ccc(-c3cccs3)cc2)C1 ZINC000040379301 174250112 /nfs/dbraw/zinc/25/01/12/174250112.db2.gz KXFMAIULBLABNA-OAHLLOKOSA-N 1 2 275.373 2.522 1 0 in-vivo CFAFLO C[N@H+]1CCO[C@@](O)(c2ccc(-c3cccs3)cc2)C1 ZINC000040379301 174250113 /nfs/dbraw/zinc/25/01/13/174250113.db2.gz KXFMAIULBLABNA-OAHLLOKOSA-N 1 2 275.373 2.522 1 0 in-vivo CFAFLO COc1ccc(-c2nc(Cn3c[nH+]c(C)c3)co2)cc1 ZINC000072181288 176334575 /nfs/dbraw/zinc/33/45/75/176334575.db2.gz NQILFHHVVYYESV-UHFFFAOYSA-N 1 2 269.304 2.903 1 0 CFAFLO