smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(N2CCC[C@H]2c2ccccn2)nc[nH+]1 ZINC000072357283 178115909 /nfs/dbraw/zinc/11/59/09/178115909.db2.gz LPSHMPWNCRRLQU-ZDUSSCGKSA-N 1 2 240.310 2.522 40 0 BFABLO Cc1cc2[nH+]cn(CC(=O)OC(C)C)c2cc1C ZINC000011737077 178304929 /nfs/dbraw/zinc/30/49/29/178304929.db2.gz HARPJFPACXUFKC-UHFFFAOYSA-N 1 2 246.310 2.605 40 0 BFABLO CC[C@@H](O)Cc1ccc([NH+](CC)CC)cc1 ZINC000058001540 342679822 /nfs/dbraw/zinc/67/98/22/342679822.db2.gz JPTARWNNUMSUSM-CQSZACIVSA-N 1 2 221.344 2.846 40 0 BFABLO COc1ccc(CN(C)c2cccc[nH+]2)cc1 ZINC000001697262 342709690 /nfs/dbraw/zinc/70/96/90/342709690.db2.gz WEXVXDIKUNSXGK-UHFFFAOYSA-N 1 2 228.295 2.727 40 0 BFABLO CCCNc1ccc([C@@H]2CCCN2C(C)=O)c[nH+]1 ZINC000072213187 259318442 /nfs/dbraw/zinc/31/84/42/259318442.db2.gz DQYLZAISPDNWQR-ZDUSSCGKSA-N 1 2 247.342 2.587 40 0 BFABLO CCC(=O)c1ccc(N(CC)CC)[nH+]c1C ZINC000072224300 259321963 /nfs/dbraw/zinc/32/19/63/259321963.db2.gz YVCFUMNANLPGBW-UHFFFAOYSA-N 1 2 220.316 2.829 40 0 BFABLO Cc1cc(N2CCCCCC2)[nH+]cc1C=O ZINC000072223513 259321503 /nfs/dbraw/zinc/32/15/03/259321503.db2.gz QDUMUCYIEFKUPD-UHFFFAOYSA-N 1 2 218.300 2.583 40 0 BFABLO Cc1[nH+]c(N2CCc3ccccc32)ccc1CO ZINC000072224978 259321793 /nfs/dbraw/zinc/32/17/93/259321793.db2.gz DQEVQIBDUINVFZ-UHFFFAOYSA-N 1 2 240.306 2.577 40 0 BFABLO Cc1oc(C(C)C)c(C[NH+]2CCOCC2)c1C ZINC000013610658 342868471 /nfs/dbraw/zinc/86/84/71/342868471.db2.gz JATBBKIYYJUHRO-UHFFFAOYSA-N 1 2 237.343 2.852 40 0 BFABLO Cc1ccc(C)c2nc3c(cc12)C[N@H+](C)CCO3 ZINC000019134700 342942645 /nfs/dbraw/zinc/94/26/45/342942645.db2.gz PSEYQYIMOPHHOL-UHFFFAOYSA-N 1 2 242.322 2.676 40 0 BFABLO Cc1ccc(C)c2nc3c(cc12)C[N@@H+](C)CCO3 ZINC000019134700 342942646 /nfs/dbraw/zinc/94/26/46/342942646.db2.gz PSEYQYIMOPHHOL-UHFFFAOYSA-N 1 2 242.322 2.676 40 0 BFABLO CC(C)C[C@H](C)N[NH2+][C@@H](C)CC(C)C ZINC000019167515 342942944 /nfs/dbraw/zinc/94/29/44/342942944.db2.gz QJWWTYXKKAKIRM-RYUDHWBXSA-N 1 2 200.370 2.950 40 0 BFABLO CC(=O)N[C@]1(C)CC[C@H]2C[C@@H]1C(C)=[NH+]C2(C)C ZINC000031829901 343225370 /nfs/dbraw/zinc/22/53/70/343225370.db2.gz AKRBICRIVVVNDO-OUCADQQQSA-N 1 2 236.359 2.551 40 0 BFABLO CC(C)C[C@@H](C)N[NH2+][C@H](C)CC(C)C ZINC000019167518 187251822 /nfs/dbraw/zinc/25/18/22/187251822.db2.gz QJWWTYXKKAKIRM-VXGBXAGGSA-N 1 2 200.370 2.950 40 0 BFABLO CC(C)(C)[C@@]1(C)N[NH+]=C2Nc3ccccc3N21 ZINC000004189717 187361212 /nfs/dbraw/zinc/36/12/12/187361212.db2.gz PYQVIXRBGLJSDO-ZDUSSCGKSA-N 1 2 230.315 2.555 40 0 BFABLO CCCC(=O)Nc1ccc2c(c1)[nH+]c(C)n2C ZINC000000577568 168564161 /nfs/dbraw/zinc/56/41/61/168564161.db2.gz RQLNQWOQBFWHHJ-UHFFFAOYSA-N 1 2 231.299 2.620 40 0 BFABLO Cc1[nH+]c2cc(Cl)c(Cl)cc2n1CCO ZINC000000395171 180079460 /nfs/dbraw/zinc/07/94/60/180079460.db2.gz IBAQTSVXWRNLIC-UHFFFAOYSA-N 1 2 245.109 2.644 40 0 BFABLO Cc1nc(N)cc(-c2ccc(Cl)cc2)[nH+]1 ZINC000001736163 191118108 /nfs/dbraw/zinc/11/81/08/191118108.db2.gz ZNUJYESEQYWBKX-UHFFFAOYSA-N 1 2 219.675 2.688 40 0 BFABLO CCCOc1ccccc1C(=[NH2+])OCC ZINC000006757483 360740550 /nfs/dbraw/zinc/74/05/50/360740550.db2.gz JUTSDGNBZVSBAM-UHFFFAOYSA-N 1 2 207.273 2.837 40 0 in-vitro BFABLO Cc1cc([C@@H](C)O)c[nH+]c1N1CCCCCC1 ZINC000072222484 259531785 /nfs/dbraw/zinc/53/17/85/259531785.db2.gz YKVIFGFYCIGPTO-GFCCVEGCSA-N 1 2 234.343 2.824 40 0 BFABLO Oc1ccc(-c2cn3c([nH+]2)CCCC3)cc1 ZINC000026506692 183263899 /nfs/dbraw/zinc/26/38/99/183263899.db2.gz AQXNTPWTUUTQJD-UHFFFAOYSA-N 1 2 214.268 2.592 40 0 BFABLO CCCN(CCC)c1ccc([C@@H](C)O)c[nH+]1 ZINC000072225277 384827307 /nfs/dbraw/zinc/82/73/07/384827307.db2.gz IJKKLVPVBUAUHX-LLVKDONJSA-N 1 2 222.332 2.761 40 0 BFABLO CC[C@@H](C)Nc1ccc([C@@H]2CCCN2C=O)c[nH+]1 ZINC000072213479 385084437 /nfs/dbraw/zinc/08/44/37/385084437.db2.gz ITKSNQDZRJLYPI-YPMHNXCESA-N 1 2 247.342 2.585 40 0 BFABLO CCCNc1[nH+]cccc1[C@H]1CCCCN1C=O ZINC000072213167 385080810 /nfs/dbraw/zinc/08/08/10/385080810.db2.gz SNEMOIBZYZCJBG-CYBMUJFWSA-N 1 2 247.342 2.587 40 0 BFABLO CC[C@H](O)c1c[nH+]c(N2CCCCC2)c(C)c1 ZINC000072222459 385110149 /nfs/dbraw/zinc/11/01/49/385110149.db2.gz LGOJPGMDVPEYHQ-ZDUSSCGKSA-N 1 2 234.343 2.824 40 0 BFABLO C[C@H](O)c1ccc(N(C)Cc2ccccc2)[nH+]c1 ZINC000072225367 385115280 /nfs/dbraw/zinc/11/52/80/385115280.db2.gz OFVNQAMBALRXTR-LBPRGKRZSA-N 1 2 242.322 2.771 40 0 BFABLO C[C@@H](O)c1ccc(N2CCCCCC2)[nH+]c1 ZINC000072225469 385121896 /nfs/dbraw/zinc/12/18/96/385121896.db2.gz LXXHUAYHBODHLJ-LLVKDONJSA-N 1 2 220.316 2.515 40 0 BFABLO CC[C@@H](O)c1ccc(N2CCCCCC2)[nH+]c1 ZINC000072225471 385123077 /nfs/dbraw/zinc/12/30/77/385123077.db2.gz SFYRMPKSQTWHEY-CYBMUJFWSA-N 1 2 234.343 2.905 40 0 BFABLO CSc1ccc(C2=[NH+]CCCC2)cn1 ZINC000072216892 385097914 /nfs/dbraw/zinc/09/79/14/385097914.db2.gz VBEQUOJDWMCCAS-UHFFFAOYSA-N 1 2 206.314 2.777 40 0 BFABLO CNc1[nH+]cc([C@@H]2CCCCN2C(C)=O)cc1C ZINC000072219014 385103932 /nfs/dbraw/zinc/10/39/32/385103932.db2.gz SPKAHSAUZYGOCJ-ZDUSSCGKSA-N 1 2 247.342 2.505 40 0 BFABLO CCCCCn1c[nH+]c2ccc(N)cc21 ZINC000223767088 386100728 /nfs/dbraw/zinc/10/07/28/386100728.db2.gz IFCTWFHVNXFRQK-UHFFFAOYSA-N 1 2 203.289 2.809 40 0 BFABLO Nc1ccc2[nH+]cn(Cc3ccccc3)c2c1 ZINC000137390058 386680494 /nfs/dbraw/zinc/68/04/94/386680494.db2.gz CZALAWQUPYSSBT-UHFFFAOYSA-N 1 2 223.279 2.667 40 0 BFABLO Cc1ccc2c(c1)[nH+]c1n2CC[C@H](C)C1 ZINC000226251474 388712203 /nfs/dbraw/zinc/71/22/03/388712203.db2.gz JDZOBWXHCXFBJF-JTQLQIEISA-N 1 2 200.285 2.927 40 0 BFABLO COc1ccc(NC2=[NH+][C@H](C)CS2)cc1 ZINC000016740135 175149201 /nfs/dbraw/zinc/14/92/01/175149201.db2.gz JMAMQDDYSJAJNX-MRVPVSSYSA-N 1 2 222.313 2.598 40 0 BFABLO Cc1cc(NC(C)C)nc(-c2ccc(N)cc2)[nH+]1 ZINC000226103389 178153657 /nfs/dbraw/zinc/15/36/57/178153657.db2.gz XHGBALJZOWWJRP-UHFFFAOYSA-N 1 2 242.326 2.855 40 0 BFABLO CC(=O)N[C@]1(C)[C@H]2C[C@H]3C[C@@H]1CC[C@@]3(C)[NH+]=C2C ZINC000005757843 187248569 /nfs/dbraw/zinc/24/85/69/187248569.db2.gz QAZDHIAODBUACH-ZQNQSHIBSA-N 1 2 248.370 2.551 40 0 BFABLO CC(=O)N[C@@]1(C)CC[C@H]2C[C@@H]1C(C)=[NH+]C2(C)C ZINC000031829900 343225655 /nfs/dbraw/zinc/22/56/55/343225655.db2.gz AKRBICRIVVVNDO-SCRDCRAPSA-N 1 2 236.359 2.551 40 0 BFABLO Sc1ccc(C[NH+]2CCCCC2)cc1 ZINC000045206633 187269726 /nfs/dbraw/zinc/26/97/26/187269726.db2.gz BPJYMXSJERTAMJ-UHFFFAOYSA-N 1 2 207.342 2.961 40 0 BFABLO Cc1c[nH+]cc(NCc2ccc3c(c2)OCO3)c1 ZINC000232073146 351657218 /nfs/dbraw/zinc/65/72/18/351657218.db2.gz AYGTYBXYFSXCRE-UHFFFAOYSA-N 1 2 242.278 2.731 40 0 BFABLO Oc1cc(-[n+]2ccccc2)c(O)c2ccccc12 ZINC000001595185 183253908 /nfs/dbraw/zinc/25/39/08/183253908.db2.gz KXXBBLNNAICBCB-UHFFFAOYSA-O 1 2 238.266 2.528 40 0 BFABLO C[C@H](NC1=[NH+]CCO1)c1cccc2ccccc21 ZINC000001627432 383915542 /nfs/dbraw/zinc/91/55/42/383915542.db2.gz SCRJZRRUFDMNKH-NSHDSACASA-N 1 2 240.306 2.877 40 0 BFABLO Clc1ccc(C[NH+]2CCCC2)c(Cl)n1 ZINC000090413668 384046868 /nfs/dbraw/zinc/04/68/68/384046868.db2.gz UVOKFOBKTMCPNH-UHFFFAOYSA-N 1 2 231.126 2.984 40 0 BFABLO Cc1cc(Br)cc2c1[nH+]cn2C ZINC000073634217 384259349 /nfs/dbraw/zinc/25/93/49/384259349.db2.gz IAOKCFYNSUUOKL-UHFFFAOYSA-N 1 2 225.089 2.644 40 0 BFABLO COC(=O)N1C=[NH+][C@H]2[C@@]1(C)[C@@]1(C)C(C)=C(C)[C@]21C ZINC000104152090 384804947 /nfs/dbraw/zinc/80/49/47/384804947.db2.gz VKKNOGRYQAHSRF-ZZVYKPCYSA-N 1 2 248.326 2.600 40 0 BFABLO CCCNc1[nH+]cccc1[C@H]1CCCN1C(C)=O ZINC000072213128 385079620 /nfs/dbraw/zinc/07/96/20/385079620.db2.gz ASOMKKHPUVYRHI-CYBMUJFWSA-N 1 2 247.342 2.587 40 0 BFABLO CCCNc1ccc(C(=O)CC)c(C)[nH+]1 ZINC000072224248 385116507 /nfs/dbraw/zinc/11/65/07/385116507.db2.gz QPCCYXPNBLOPAZ-UHFFFAOYSA-N 1 2 206.289 2.805 40 0 BFABLO Nc1[nH+]cccc1-c1nc2c(cccc2Cl)[nH]1 ZINC000095097560 385435840 /nfs/dbraw/zinc/43/58/40/385435840.db2.gz QDUZHZMKODTKJB-UHFFFAOYSA-N 1 2 244.685 2.861 40 0 BFABLO Clc1n[nH]c2c1C[N@H+](Cc1ccccc1)CC2 ZINC000026461046 385707358 /nfs/dbraw/zinc/70/73/58/385707358.db2.gz SPNCBXLNKWCSFK-UHFFFAOYSA-N 1 2 247.729 2.621 40 0 BFABLO Clc1n[nH]c2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000026461046 385707362 /nfs/dbraw/zinc/70/73/62/385707362.db2.gz SPNCBXLNKWCSFK-UHFFFAOYSA-N 1 2 247.729 2.621 40 0 BFABLO Nc1ccccc1SCc1cn2c([nH+]1)CCC2 ZINC000218892620 386581208 /nfs/dbraw/zinc/58/12/08/386581208.db2.gz OBJXYADEMLVIKD-UHFFFAOYSA-N 1 2 245.351 2.704 40 0 BFABLO Cn1c2ccc(N)cc2[nH+]c1-c1ccccc1 ZINC000000804274 342693112 /nfs/dbraw/zinc/69/31/12/342693112.db2.gz GIKCUSHEAWLHRH-UHFFFAOYSA-N 1 2 223.279 2.823 40 0 BFABLO c1cc2c(s1)CCC=C2c1c[nH]c[nH+]1 ZINC000004805849 342752296 /nfs/dbraw/zinc/75/22/96/342752296.db2.gz BAADWHDQAKDYLX-UHFFFAOYSA-N 1 2 202.282 2.849 40 0 in-vitro BFABLO Clc1ccc(NCc2[nH]cc[nH+]2)cc1 ZINC000034520493 343274270 /nfs/dbraw/zinc/27/42/70/343274270.db2.gz SIFYJEQOTXUWFR-UHFFFAOYSA-N 1 2 207.664 2.675 40 0 BFABLO Cc1cccc(Nc2cc(N)[nH+]c(C3CC3)n2)c1 ZINC000049467575 179159404 /nfs/dbraw/zinc/15/94/04/179159404.db2.gz RDYKPCZSRIYHMT-UHFFFAOYSA-N 1 2 240.310 2.988 40 0 BFABLO Cc1cccc(Nc2cc(N)nc(C3CC3)[nH+]2)c1 ZINC000049467575 179159407 /nfs/dbraw/zinc/15/94/07/179159407.db2.gz RDYKPCZSRIYHMT-UHFFFAOYSA-N 1 2 240.310 2.988 40 0 BFABLO Cc1c[nH+]c(Nc2ccccc2F)c(N)c1 ZINC000075627585 179643326 /nfs/dbraw/zinc/64/33/26/179643326.db2.gz AUVKTMLIVAZGIE-UHFFFAOYSA-N 1 2 217.247 2.855 40 0 BFABLO Fc1cc(Cn2cc[nH+]c2)ccc1Cl ZINC000095731887 180950002 /nfs/dbraw/zinc/95/00/02/180950002.db2.gz OKWUOIJVCLIQOM-UHFFFAOYSA-N 1 2 210.639 2.724 40 0 BFABLO Cc1cc(N2CCCC2)[nH+]c2c(N)cccc12 ZINC000258004891 538773844 /nfs/dbraw/zinc/77/38/44/538773844.db2.gz DOYVYSLGHBUGBV-UHFFFAOYSA-N 1 2 227.311 2.726 40 0 BFABLO S=C(Nc1ccccc1)Nc1cc[nH+]cc1 ZINC000008645321 183311274 /nfs/dbraw/zinc/31/12/74/183311274.db2.gz YEWCOTXRBVKDHB-UHFFFAOYSA-N 1 2 229.308 2.891 40 0 BFABLO S=C(Nc1cc[nH+]cc1)NC1CCCCC1 ZINC000005800825 183312525 /nfs/dbraw/zinc/31/25/25/183312525.db2.gz HMBYKXFYLRVOEF-UHFFFAOYSA-N 1 2 235.356 2.701 40 0 BFABLO S=C(Nc1cc[nH+]cc1)N[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000225325102 183312767 /nfs/dbraw/zinc/31/27/67/183312767.db2.gz XWNMYFCNWPYUGI-HOSYDEDBSA-N 1 2 247.367 2.557 40 0 BFABLO Fc1ccc(C[N@@H+]2CCC[C@@H]2c2cc[nH]n2)cc1 ZINC000072381364 384217384 /nfs/dbraw/zinc/21/73/84/384217384.db2.gz WVRKEWDTZNICPS-CQSZACIVSA-N 1 2 245.301 2.886 40 0 BFABLO Fc1ccc(C[N@H+]2CCC[C@@H]2c2cc[nH]n2)cc1 ZINC000072381364 384217388 /nfs/dbraw/zinc/21/73/88/384217388.db2.gz WVRKEWDTZNICPS-CQSZACIVSA-N 1 2 245.301 2.886 40 0 BFABLO Cc1cc(CO)c[nH+]c1N(C)Cc1ccccc1 ZINC000072222349 385109492 /nfs/dbraw/zinc/10/94/92/385109492.db2.gz FQLCUUAQHSBGEA-UHFFFAOYSA-N 1 2 242.322 2.519 40 0 BFABLO CCC(=O)c1c[nH+]c(N2CCCCC2)cc1C ZINC000072223495 385112599 /nfs/dbraw/zinc/11/25/99/385112599.db2.gz GDJMNJGVPSGJCF-UHFFFAOYSA-N 1 2 232.327 2.973 40 0 BFABLO CC(C)C(=O)c1ccc(C(C)(C)C)[nH+]c1N ZINC000095097492 385434504 /nfs/dbraw/zinc/43/45/04/385434504.db2.gz WWWRNGVRQUNGFO-UHFFFAOYSA-N 1 2 220.316 2.800 40 0 BFABLO Clc1cccc2c1NC[C@H](n1cc[nH+]c1)C2 ZINC000095098164 385488285 /nfs/dbraw/zinc/48/82/85/385488285.db2.gz QCNPJPPXYNWKAW-SNVBAGLBSA-N 1 2 233.702 2.746 40 0 BFABLO Cc1c[nH]c([C@@H]2CCCN2Cc2nccs2)[nH+]1 ZINC000257246949 385756298 /nfs/dbraw/zinc/75/62/98/385756298.db2.gz IWRQTUJEWFNTLN-JTQLQIEISA-N 1 2 248.355 2.512 40 0 BFABLO CC[C@H](C)n1c[nH+]c2cc(C)c(N)cc21 ZINC000223768906 386100667 /nfs/dbraw/zinc/10/06/67/386100667.db2.gz LDRSASRGTRJDLY-VIFPVBQESA-N 1 2 203.289 2.898 40 0 BFABLO CC1=C[C@@H](C)N2NC(c3cccs3)=CC2=[NH+]1 ZINC000097436731 168125014 /nfs/dbraw/zinc/12/50/14/168125014.db2.gz ULONTFHOUUZPRM-SECBINFHSA-N 1 2 231.324 2.614 40 0 BFABLO CCn1c(CCCO)[nH+]c2cccc(Cl)c21 ZINC000095095681 172143604 /nfs/dbraw/zinc/14/36/04/172143604.db2.gz JEXWFPQXGGKVFV-UHFFFAOYSA-N 1 2 238.718 2.635 40 0 BFABLO COc1cccc(CNc2cccc[nH+]2)c1 ZINC000019777000 175269018 /nfs/dbraw/zinc/26/90/18/175269018.db2.gz SPHXORLAPQBETA-UHFFFAOYSA-N 1 2 214.268 2.702 40 0 BFABLO Cc1cc(NN)c2ccc(Cl)c(C)c2[nH+]1 ZINC000002564410 178177175 /nfs/dbraw/zinc/17/71/75/178177175.db2.gz TUGLQHYGGIEPQX-UHFFFAOYSA-N 1 2 221.691 2.791 40 0 BFABLO Clc1ccccc1OCc1c[nH]c[nH+]1 ZINC000008652560 342801416 /nfs/dbraw/zinc/80/14/16/342801416.db2.gz VYBQPFXWNWTAOV-UHFFFAOYSA-N 1 2 208.648 2.642 40 0 BFABLO Clc1ccccc1OCc1c[nH+]c[nH]1 ZINC000008652560 342801417 /nfs/dbraw/zinc/80/14/17/342801417.db2.gz VYBQPFXWNWTAOV-UHFFFAOYSA-N 1 2 208.648 2.642 40 0 BFABLO Cc1[nH+]c(Nc2ccccc2)ccc1CO ZINC000072224349 259321709 /nfs/dbraw/zinc/32/17/09/259321709.db2.gz SOBWSWOXXBCFKM-UHFFFAOYSA-N 1 2 214.268 2.626 40 0 BFABLO CC(C)Cn1cc(CNc2cccc[nH+]2)cn1 ZINC000072226475 259322770 /nfs/dbraw/zinc/32/27/70/259322770.db2.gz ICBUOOFKQGKYQW-UHFFFAOYSA-N 1 2 230.315 2.546 40 0 BFABLO COC(=O)[C@@H]([NH3+])c1ccc(-c2ccccc2)cc1 ZINC000015446142 342896675 /nfs/dbraw/zinc/89/66/75/342896675.db2.gz DXSRQHCLOHVMKH-AWEZNQCLSA-N 1 2 241.290 2.526 40 0 BFABLO Cc1ccc(N[C@H]2COC(C)(C)C2)c(C)[nH+]1 ZINC000335655769 136376179 /nfs/dbraw/zinc/37/61/79/136376179.db2.gz HATZPWSSEYQBHT-LLVKDONJSA-N 1 2 220.316 2.678 40 0 BFABLO CCCC(=O)Nc1ccc2[nH]c(C)[nH+]c2c1 ZINC000004901435 346252797 /nfs/dbraw/zinc/25/27/97/346252797.db2.gz KMBCCSBRNCPDEB-UHFFFAOYSA-N 1 2 217.272 2.610 40 0 BFABLO Nc1ccc2[nH]c(-c3ccccc3F)[nH+]c2c1 ZINC000019483409 350351484 /nfs/dbraw/zinc/35/14/84/350351484.db2.gz XMYQNLBFIRSYLL-UHFFFAOYSA-N 1 2 227.242 2.951 40 0 BFABLO Clc1cnc(COc2cc[nH+]cc2)s1 ZINC000334710838 354507765 /nfs/dbraw/zinc/50/77/65/354507765.db2.gz VFHHDWAQINOUIT-UHFFFAOYSA-N 1 2 226.688 2.771 40 0 BFABLO S=C(Nc1cc[nH+]cc1)N[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000225325134 183312813 /nfs/dbraw/zinc/31/28/13/183312813.db2.gz XWNMYFCNWPYUGI-UMNHJUIQSA-N 1 2 247.367 2.557 40 0 BFABLO c1ccc(C2=[NH+]CCN2c2ccccc2)cc1 ZINC000003065277 183389081 /nfs/dbraw/zinc/38/90/81/183389081.db2.gz GDEDNTAWALZMGR-UHFFFAOYSA-N 1 2 222.291 2.953 40 0 BFABLO Fc1ccc(Cn2cc[nH+]c2)c(Cl)c1 ZINC000070162500 384083986 /nfs/dbraw/zinc/08/39/86/384083986.db2.gz ZWPSUOUASQUPMU-UHFFFAOYSA-N 1 2 210.639 2.724 40 0 BFABLO c1ccc(C[N@@H+]2CO[C@@H]3CCCC[C@@H]32)cc1 ZINC000005463362 384115229 /nfs/dbraw/zinc/11/52/29/384115229.db2.gz UHPYVHWCNHLAGQ-UONOGXRCSA-N 1 2 217.312 2.788 40 0 BFABLO c1ccc(C[N@H+]2CO[C@@H]3CCCC[C@@H]32)cc1 ZINC000005463362 384115235 /nfs/dbraw/zinc/11/52/35/384115235.db2.gz UHPYVHWCNHLAGQ-UONOGXRCSA-N 1 2 217.312 2.788 40 0 BFABLO Fc1ccc(C[N@@H+]2CCC[C@H]2c2cc[nH]n2)cc1 ZINC000072381365 384217593 /nfs/dbraw/zinc/21/75/93/384217593.db2.gz WVRKEWDTZNICPS-AWEZNQCLSA-N 1 2 245.301 2.886 40 0 BFABLO Fc1ccc(C[N@H+]2CCC[C@H]2c2cc[nH]n2)cc1 ZINC000072381365 384217598 /nfs/dbraw/zinc/21/75/98/384217598.db2.gz WVRKEWDTZNICPS-AWEZNQCLSA-N 1 2 245.301 2.886 40 0 BFABLO Clc1ccccc1-c1[nH+]ccn1C[C@@H]1CO1 ZINC000096511328 385251705 /nfs/dbraw/zinc/25/17/05/385251705.db2.gz SAYSMGIDENRNFC-SECBINFHSA-N 1 2 234.686 2.602 40 0 BFABLO Clc1cccc(-c2[nH+]ccn2C[C@@H]2CO2)c1 ZINC000096511330 385252084 /nfs/dbraw/zinc/25/20/84/385252084.db2.gz NRSOWNRXWKIMJN-LLVKDONJSA-N 1 2 234.686 2.602 40 0 BFABLO CC[C@@H](C)n1c[nH+]c2cc(C)c(N)cc21 ZINC000223768857 386099967 /nfs/dbraw/zinc/09/99/67/386099967.db2.gz LDRSASRGTRJDLY-SECBINFHSA-N 1 2 203.289 2.898 40 0 BFABLO Cc1ccc(O)c(C)c1NC1=[NH+]CCCS1 ZINC000077301144 386160361 /nfs/dbraw/zinc/16/03/61/386160361.db2.gz ZWZCKOLZFUXBBL-UHFFFAOYSA-N 1 2 236.340 2.914 40 0 in-vitro BFABLO COc1cc(N)ccc1[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000216767667 132250765 /nfs/dbraw/zinc/25/07/65/132250765.db2.gz DISYUOVJHSNSOW-GHMZBOCLSA-N 1 2 234.343 2.760 40 0 BFABLO COc1cc(N)ccc1[N@@H+]1CCCC[C@H]1C ZINC000057363445 132301510 /nfs/dbraw/zinc/30/15/10/132301510.db2.gz PIPYQYYDKVTYKA-SNVBAGLBSA-N 1 2 220.316 2.656 40 0 BFABLO COc1cc(N)ccc1[N@H+]1CCCC[C@H]1C ZINC000057363445 132301512 /nfs/dbraw/zinc/30/15/12/132301512.db2.gz PIPYQYYDKVTYKA-SNVBAGLBSA-N 1 2 220.316 2.656 40 0 BFABLO C(=C\[C@@H]1C[C@@H]2CCC[N@H+]2O1)\c1ccccc1 ZINC000005440026 166228363 /nfs/dbraw/zinc/22/83/63/166228363.db2.gz POSFKVVXEVYCJA-WFNIXHHISA-N 1 2 215.296 2.868 40 0 BFABLO C(=C\[C@@H]1C[C@@H]2CCC[N@@H+]2O1)\c1ccccc1 ZINC000005440026 166228365 /nfs/dbraw/zinc/22/83/65/166228365.db2.gz POSFKVVXEVYCJA-WFNIXHHISA-N 1 2 215.296 2.868 40 0 BFABLO COc1ccc(C2=NC(=S)C([NH3+])S2)cc1 ZINC000005514027 175039425 /nfs/dbraw/zinc/03/94/25/175039425.db2.gz UYMBQUXEEKIXHI-UHFFFAOYSA-N 1 2 238.337 2.690 40 0 BFABLO CC[C@@H]1CSC2=[NH+][C@@H](c3ccccn3)[C@H](C)N21 ZINC000260780941 323127890 /nfs/dbraw/zinc/12/78/90/323127890.db2.gz RYDGTFKDYRMSGL-HOSYDEDBSA-N 1 2 247.367 2.708 40 0 BFABLO CN1C=C2c3cc(F)ccc3[NH+]=C2CC1 ZINC000225810447 523739432 /nfs/dbraw/zinc/73/94/32/523739432.db2.gz SMNBCPPKSZJHEO-UHFFFAOYSA-N 1 2 202.232 2.588 40 0 BFABLO Cc1cc[nH+]c(N(C)c2ccc3c(c2)OCO3)c1 ZINC000228949562 525665244 /nfs/dbraw/zinc/66/52/44/525665244.db2.gz VSRWNLMZGWQWPX-UHFFFAOYSA-N 1 2 242.278 2.887 40 0 BFABLO Cc1cc(N2CCC[C@@H]2c2ccccn2)nc[nH+]1 ZINC000072357282 178114011 /nfs/dbraw/zinc/11/40/11/178114011.db2.gz LPSHMPWNCRRLQU-CYBMUJFWSA-N 1 2 240.310 2.522 40 0 BFABLO COc1ccc(Nc2cccc[nH+]2)cc1 ZINC000001603127 342705309 /nfs/dbraw/zinc/70/53/09/342705309.db2.gz DBUBQNMWLVIDOH-UHFFFAOYSA-N 1 2 200.241 2.834 40 0 BFABLO CC(C)C[C@@H](CO)Cc1[nH]c2ccccc2[nH+]1 ZINC000013281750 342865208 /nfs/dbraw/zinc/86/52/08/342865208.db2.gz CTFUDHLGUDTFPE-LLVKDONJSA-N 1 2 232.327 2.760 40 0 BFABLO CCN(CC)C(CCl)=[NH+]c1ccccn1 ZINC000017211050 342922287 /nfs/dbraw/zinc/92/22/87/342922287.db2.gz RCPWQPLWCDSPOO-LUAWRHEFSA-N 1 2 225.723 2.873 40 0 BFABLO CC[NH+](CC)C(=CCl)Nc1ccccn1 ZINC000017211050 342922288 /nfs/dbraw/zinc/92/22/88/342922288.db2.gz RCPWQPLWCDSPOO-LUAWRHEFSA-N 1 2 225.723 2.873 40 0 BFABLO CSc1nc(Nc2ccccc2)cc(N)[nH+]1 ZINC000025491997 343090726 /nfs/dbraw/zinc/09/07/26/343090726.db2.gz LOTSVUCYOJGWKX-UHFFFAOYSA-N 1 2 232.312 2.524 40 0 BFABLO CSc1nc(N)cc(Nc2ccccc2)[nH+]1 ZINC000025491997 343090727 /nfs/dbraw/zinc/09/07/27/343090727.db2.gz LOTSVUCYOJGWKX-UHFFFAOYSA-N 1 2 232.312 2.524 40 0 BFABLO CC(C)Oc1ccc(-c2[nH]cc[nH+]2)cc1 ZINC000081171995 344507906 /nfs/dbraw/zinc/50/79/06/344507906.db2.gz SHTXUHPSKOHHSK-UHFFFAOYSA-N 1 2 202.257 2.864 40 0 BFABLO Fc1ccc(NC2=[NH+]CCCS2)cc1 ZINC000008729593 346300272 /nfs/dbraw/zinc/30/02/72/346300272.db2.gz KMSORXKCHZKUFJ-UHFFFAOYSA-N 1 2 210.277 2.731 40 0 BFABLO CC(C)(C)[C@@H]1CCc2[nH+]cc(O)cc2C1 ZINC000096510558 188321593 /nfs/dbraw/zinc/32/15/93/188321593.db2.gz DSNLBPKTROMURY-SNVBAGLBSA-N 1 2 205.301 2.938 40 0 BFABLO C1=C(c2ccccc2)[NH+]=C2C=Cc3nonc3[C@H]12 ZINC000019288377 188350347 /nfs/dbraw/zinc/35/03/47/188350347.db2.gz DKQGBCNSCACXNK-SNVBAGLBSA-N 1 2 235.246 2.676 40 0 BFABLO CC(C)(C)Oc1cc[nH+]c2ccc(N)cc21 ZINC000685937306 538758193 /nfs/dbraw/zinc/75/81/93/538758193.db2.gz GQMUFGDIOJZQMO-UHFFFAOYSA-N 1 2 216.284 2.994 40 0 BFABLO Cc1cc(N(C)c2ccccc2)[nH+]cc1CO ZINC000072223334 259531838 /nfs/dbraw/zinc/53/18/38/259531838.db2.gz BLMKOVIFOSJPMX-UHFFFAOYSA-N 1 2 228.295 2.650 40 0 BFABLO Cc1ccc[nH+]c1CC1CCC(=O)CC1 ZINC000205697709 368359866 /nfs/dbraw/zinc/35/98/66/368359866.db2.gz QCLDIEJNTRUMBQ-UHFFFAOYSA-N 1 2 203.285 2.692 40 0 BFABLO c1ccc(C2(NC3=[NH+]CCO3)CCCCC2)cc1 ZINC000001669291 183388810 /nfs/dbraw/zinc/38/88/10/183388810.db2.gz QEGMJGITHBTTMZ-UHFFFAOYSA-N 1 2 244.338 2.822 40 0 BFABLO CCC[C@@H](C)NC(=S)Nc1cc[nH+]cc1 ZINC000225178710 169369180 /nfs/dbraw/zinc/36/91/80/169369180.db2.gz XDQAVWDAYZBAEZ-SECBINFHSA-N 1 2 223.345 2.557 40 0 BFABLO CCCC[NH2+]c1ccc(O)c(C(C)=O)c1 ZINC000044136921 384316794 /nfs/dbraw/zinc/31/67/94/384316794.db2.gz BKGANAFEDBCHTO-UHFFFAOYSA-N 1 2 207.273 2.807 40 0 BFABLO CC[C@@H](C)Nc1[nH+]cccc1[C@@H]1CCCN1C=O ZINC000072213367 385083590 /nfs/dbraw/zinc/08/35/90/385083590.db2.gz KCHJOWHCWJPCDB-YPMHNXCESA-N 1 2 247.342 2.585 40 0 BFABLO CCCCNc1ccc([C@@H]2CCCN2C=O)c[nH+]1 ZINC000072213645 385084472 /nfs/dbraw/zinc/08/44/72/385084472.db2.gz XSTUKYIUQNFELK-ZDUSSCGKSA-N 1 2 247.342 2.587 40 0 BFABLO CCCNc1ccc([C@@H]2CCCCN2C=O)c[nH+]1 ZINC000072213226 385080150 /nfs/dbraw/zinc/08/01/50/385080150.db2.gz FIRJXAWJXQYRIJ-ZDUSSCGKSA-N 1 2 247.342 2.587 40 0 BFABLO CCCNc1[nH+]cccc1[C@@H]1CCCN1C(C)=O ZINC000072213127 385081039 /nfs/dbraw/zinc/08/10/39/385081039.db2.gz ASOMKKHPUVYRHI-ZDUSSCGKSA-N 1 2 247.342 2.587 40 0 BFABLO C[C@@H](O)c1ccc(N(C)Cc2ccccc2)[nH+]c1 ZINC000072225368 385115005 /nfs/dbraw/zinc/11/50/05/385115005.db2.gz OFVNQAMBALRXTR-GFCCVEGCSA-N 1 2 242.322 2.771 40 0 BFABLO CC[C@H](O)c1ccc(N2CCCCCC2)[nH+]c1 ZINC000072225470 385123238 /nfs/dbraw/zinc/12/32/38/385123238.db2.gz SFYRMPKSQTWHEY-ZDUSSCGKSA-N 1 2 234.343 2.905 40 0 BFABLO O[C@@H](c1ccccc1)c1ccc(NC2CC2)[nH+]c1 ZINC000072225700 385125261 /nfs/dbraw/zinc/12/52/61/385125261.db2.gz MPWDWPXMOVDZPM-HNNXBMFYSA-N 1 2 240.306 2.738 40 0 BFABLO O[C@H](c1ccccc1)c1ccc(NC2CC2)[nH+]c1 ZINC000072225701 385125410 /nfs/dbraw/zinc/12/54/10/385125410.db2.gz MPWDWPXMOVDZPM-OAHLLOKOSA-N 1 2 240.306 2.738 40 0 BFABLO c1[nH]c2ccc(OCC3CCC3)cc2[nH+]1 ZINC000085391544 385156148 /nfs/dbraw/zinc/15/61/48/385156148.db2.gz KHTBNNZYKRXUCI-UHFFFAOYSA-N 1 2 202.257 2.742 40 0 BFABLO Clc1ccccc1-c1[nH+]ccn1C[C@H]1CO1 ZINC000096511329 385251642 /nfs/dbraw/zinc/25/16/42/385251642.db2.gz SAYSMGIDENRNFC-VIFPVBQESA-N 1 2 234.686 2.602 40 0 BFABLO Clc1cccc(-c2[nH+]ccn2C[C@H]2CO2)c1 ZINC000096511331 385251933 /nfs/dbraw/zinc/25/19/33/385251933.db2.gz NRSOWNRXWKIMJN-NSHDSACASA-N 1 2 234.686 2.602 40 0 BFABLO COC(=O)CCc1ccc2[nH+]c(C(C)C)[nH]c2c1 ZINC000217767778 388381161 /nfs/dbraw/zinc/38/11/61/388381161.db2.gz RWNCVNZCBQQERM-UHFFFAOYSA-N 1 2 246.310 2.792 40 0 BFABLO COC(=O)CCc1ccc2[nH]c(C(C)C)[nH+]c2c1 ZINC000217767778 388381163 /nfs/dbraw/zinc/38/11/63/388381163.db2.gz RWNCVNZCBQQERM-UHFFFAOYSA-N 1 2 246.310 2.792 40 0 BFABLO CC(C)CNc1[nH+]cc(C(F)(F)F)cc1N ZINC000095096668 167018867 /nfs/dbraw/zinc/01/88/67/167018867.db2.gz QKNZCBODEAKNOK-UHFFFAOYSA-N 1 2 233.237 2.751 40 0 BFABLO CCCNc1ccc([C@H](O)c2ccccc2)c[nH+]1 ZINC000072225221 322908763 /nfs/dbraw/zinc/90/87/63/322908763.db2.gz JNBJRQADWHAHJG-OAHLLOKOSA-N 1 2 242.322 2.985 40 0 BFABLO C(=C/[C@@H]1C[C@@H]2CCC[N@H+]2O1)\c1ccccc1 ZINC000017062725 166226334 /nfs/dbraw/zinc/22/63/34/166226334.db2.gz POSFKVVXEVYCJA-NYCDYWJRSA-N 1 2 215.296 2.868 40 0 BFABLO C(=C/[C@@H]1C[C@@H]2CCC[N@@H+]2O1)\c1ccccc1 ZINC000017062725 166226336 /nfs/dbraw/zinc/22/63/36/166226336.db2.gz POSFKVVXEVYCJA-NYCDYWJRSA-N 1 2 215.296 2.868 40 0 BFABLO CC[N@@H+]1CCc2sc(Br)cc2C1 ZINC000095097535 170025418 /nfs/dbraw/zinc/02/54/18/170025418.db2.gz YKOQEGPVRCSWCK-UHFFFAOYSA-N 1 2 246.173 2.889 40 0 BFABLO CC[N@H+]1CCc2sc(Br)cc2C1 ZINC000095097535 170025420 /nfs/dbraw/zinc/02/54/20/170025420.db2.gz YKOQEGPVRCSWCK-UHFFFAOYSA-N 1 2 246.173 2.889 40 0 BFABLO CCOP(=O)(OCC)Oc1cc[nH+]cc1 ZINC000015894699 170469863 /nfs/dbraw/zinc/46/98/63/170469863.db2.gz YUUGMWAPUUTURY-UHFFFAOYSA-N 1 2 231.188 2.642 40 0 BFABLO Cc1ccc(NC(=[NH2+])Nc2ccc(C)cn2)nc1 ZINC000001571137 411684156 /nfs/dbraw/zinc/68/41/56/411684156.db2.gz KOPWUIWVTZBGTJ-UHFFFAOYSA-N 1 2 241.298 2.552 40 0 BFABLO C[N@@H+]1CCCC[C@@H]1c1cc(C(F)(F)F)n[nH]1 ZINC000072381240 173006685 /nfs/dbraw/zinc/00/66/85/173006685.db2.gz YMDGGBACZFAWNI-MRVPVSSYSA-N 1 2 233.237 2.585 40 0 BFABLO C[N@H+]1CCCC[C@@H]1c1cc(C(F)(F)F)n[nH]1 ZINC000072381240 173006688 /nfs/dbraw/zinc/00/66/88/173006688.db2.gz YMDGGBACZFAWNI-MRVPVSSYSA-N 1 2 233.237 2.585 40 0 BFABLO Nc1ccc2c(c1)-c1ccccc1C1=[NH+]CCN12 ZINC000001649166 342706970 /nfs/dbraw/zinc/70/69/70/342706970.db2.gz JLLIIMADIDDHRL-UHFFFAOYSA-N 1 2 235.290 2.516 40 0 BFABLO CCSc1ccc(C2=[NH+]CCC2)cn1 ZINC000072217102 259318202 /nfs/dbraw/zinc/31/82/02/259318202.db2.gz OKBMQUQGUWDCLI-UHFFFAOYSA-N 1 2 206.314 2.777 40 0 BFABLO Cc1cc([C@@H](O)c2ccccc2)c[nH+]c1N(C)C ZINC000072222069 259320339 /nfs/dbraw/zinc/32/03/39/259320339.db2.gz TVIHNDDOJZQDTB-AWEZNQCLSA-N 1 2 242.322 2.538 40 0 BFABLO COC(=O)[C@H]([NH3+])c1ccc(-c2ccccc2)cc1 ZINC000035629931 343300783 /nfs/dbraw/zinc/30/07/83/343300783.db2.gz DXSRQHCLOHVMKH-CQSZACIVSA-N 1 2 241.290 2.526 40 0 BFABLO CCSc1nc(Nc2ccccc2)cc(N)[nH+]1 ZINC000049467458 343599189 /nfs/dbraw/zinc/59/91/89/343599189.db2.gz LDFNTKGKAUEDNS-UHFFFAOYSA-N 1 2 246.339 2.914 40 0 BFABLO CCSc1nc(N)cc(Nc2ccccc2)[nH+]1 ZINC000049467458 343599192 /nfs/dbraw/zinc/59/91/92/343599192.db2.gz LDFNTKGKAUEDNS-UHFFFAOYSA-N 1 2 246.339 2.914 40 0 BFABLO Cc1cccc(NC2=[NH+]CCS2)c1C ZINC000006391369 346612196 /nfs/dbraw/zinc/61/21/96/346612196.db2.gz WTZISCCIAMPNCV-UHFFFAOYSA-N 1 2 206.314 2.818 40 0 BFABLO CC(C)C[C@H](CO)Cc1[nH]c2ccccc2[nH+]1 ZINC000005501041 188277502 /nfs/dbraw/zinc/27/75/02/188277502.db2.gz CTFUDHLGUDTFPE-NSHDSACASA-N 1 2 232.327 2.760 40 0 BFABLO Cc1nc(N2CCC[C@H]2c2ccccn2)cc[nH+]1 ZINC000072357340 188306894 /nfs/dbraw/zinc/30/68/94/188306894.db2.gz KTGAVBNZIYVCPR-ZDUSSCGKSA-N 1 2 240.310 2.522 40 0 BFABLO CC[C@H](O)c1ccc(NC(C)(C)C)[nH+]c1 ZINC000072225831 259533660 /nfs/dbraw/zinc/53/36/60/259533660.db2.gz RHLUEXBQADLMTD-JTQLQIEISA-N 1 2 208.305 2.735 40 0 BFABLO COc1cc2[nH+]c[nH]c2cc1C(F)(F)F ZINC000215407280 370958155 /nfs/dbraw/zinc/95/81/55/370958155.db2.gz BWVZFBARFORLSE-UHFFFAOYSA-N 1 2 216.162 2.590 40 0 BFABLO O=C1C(c2ccccc2)Sc2cccc[n+]21 ZINC000001567422 183252690 /nfs/dbraw/zinc/25/26/90/183252690.db2.gz QATLDNWNHCIBKT-UHFFFAOYSA-O 1 2 228.296 2.859 40 0 BFABLO Cc1cc[nH+]cc1NCc1ccc2c(c1)OCO2 ZINC000071412946 384883054 /nfs/dbraw/zinc/88/30/54/384883054.db2.gz MKORYNJMTPKWIG-UHFFFAOYSA-N 1 2 242.278 2.731 40 0 BFABLO CCCNc1[nH+]cccc1[C@@H]1CCCCN1C=O ZINC000072213166 385079983 /nfs/dbraw/zinc/07/99/83/385079983.db2.gz SNEMOIBZYZCJBG-ZDUSSCGKSA-N 1 2 247.342 2.587 40 0 BFABLO Cc1cc(CCO)c[nH+]c1N(C)c1ccccc1 ZINC000072222317 385109816 /nfs/dbraw/zinc/10/98/16/385109816.db2.gz MISVKSOVQLYYGA-UHFFFAOYSA-N 1 2 242.322 2.693 40 0 BFABLO Cc1[nH+]c(N(C)Cc2ccccc2)ccc1C=O ZINC000072224426 385119051 /nfs/dbraw/zinc/11/90/51/385119051.db2.gz WTXMPSQXHGPBSX-UHFFFAOYSA-N 1 2 240.306 2.839 40 0 BFABLO Cc1c[nH]c([C@@H]2CCCN2Cc2cscn2)[nH+]1 ZINC000257267615 385758198 /nfs/dbraw/zinc/75/81/98/385758198.db2.gz MIBJQUORFWWBRI-NSHDSACASA-N 1 2 248.355 2.512 40 0 BFABLO Fc1c(Cl)cccc1Cn1cc[nH+]c1 ZINC000095731877 386542818 /nfs/dbraw/zinc/54/28/18/386542818.db2.gz JZQKUCHRXYHSAF-UHFFFAOYSA-N 1 2 210.639 2.724 40 0 BFABLO CC(C)c1ccc2c(N)c(N)ccc2[nH+]1 ZINC000575423605 387039617 /nfs/dbraw/zinc/03/96/17/387039617.db2.gz PFHODAVLANRSCO-UHFFFAOYSA-N 1 2 201.273 2.523 40 0 BFABLO Fc1cc2[nH+]c[nH]c2cc1OC(F)(F)F ZINC000238546664 387875631 /nfs/dbraw/zinc/87/56/31/387875631.db2.gz UCHNUQVWOUZBAT-UHFFFAOYSA-N 1 2 220.125 2.601 40 0 BFABLO Fc1cc2[nH]c[nH+]c2cc1OC(F)(F)F ZINC000238546664 387875635 /nfs/dbraw/zinc/87/56/35/387875635.db2.gz UCHNUQVWOUZBAT-UHFFFAOYSA-N 1 2 220.125 2.601 40 0 BFABLO CC1=C[C@H](C)N2NC(c3cccs3)=CC2=[NH+]1 ZINC000097436732 168130520 /nfs/dbraw/zinc/13/05/20/168130520.db2.gz ULONTFHOUUZPRM-VIFPVBQESA-N 1 2 231.324 2.614 40 0 BFABLO Cc1[nH+]c2ccccc2n1C[C@H]1CSC(C)=N1 ZINC000005337947 168138189 /nfs/dbraw/zinc/13/81/89/168138189.db2.gz YCOUKQPRNROLHV-NSHDSACASA-N 1 2 245.351 2.879 40 0 BFABLO CCC(=O)Nc1cc([NH+]2CCCC2)c(C)cc1N ZINC000216865747 168242483 /nfs/dbraw/zinc/24/24/83/168242483.db2.gz LHGQPODIZOSKSR-UHFFFAOYSA-N 1 2 247.342 2.526 40 0 BFABLO CCOC(=[NH2+])CCc1ccc(OC)cc1 ZINC000196759028 170179971 /nfs/dbraw/zinc/17/99/71/170179971.db2.gz OJSGYWFHMCCHRJ-UHFFFAOYSA-N 1 2 207.273 2.642 40 0 BFABLO CCOC(=O)c1c[nH+]c2c(CC)cccc2c1N ZINC000047913010 170302545 /nfs/dbraw/zinc/30/25/45/170302545.db2.gz GCOBGJWZSBKCDK-UHFFFAOYSA-N 1 2 244.294 2.556 40 0 BFABLO CCc1[nH+]c2ccccc2n1CC(=O)OC(C)C ZINC000011735086 172014341 /nfs/dbraw/zinc/01/43/41/172014341.db2.gz JOCPBYMDRQULQL-UHFFFAOYSA-N 1 2 246.310 2.550 40 0 BFABLO COc1cc(C)cc2[nH+]c3ccccc3n21 ZINC000000807087 174967352 /nfs/dbraw/zinc/96/73/52/174967352.db2.gz MRPBOVYDAXPADW-UHFFFAOYSA-N 1 2 212.252 2.805 40 0 BFABLO CC(=O)c1cc(-n2c(C)ccc2C)cc[nH+]1 ZINC000199543746 518253722 /nfs/dbraw/zinc/25/37/22/518253722.db2.gz UGWXSXUGGAAALF-UHFFFAOYSA-N 1 2 214.268 2.692 40 0 BFABLO Cc1c(-c2cc(N)c3ccccc3[nH+]2)cnn1C ZINC001548919442 988856907 /nfs/dbraw/zinc/85/69/07/988856907.db2.gz VUYBRLBSDPMNQA-UHFFFAOYSA-N 1 2 238.294 2.526 40 0 BFABLO Cc1cc(NC(C)C)nc(-c2cccc(N)c2)[nH+]1 ZINC000226103230 178153680 /nfs/dbraw/zinc/15/36/80/178153680.db2.gz HMUCSEWZRGGIQD-UHFFFAOYSA-N 1 2 242.326 2.855 40 0 BFABLO Cc1cc([NH2+]Cc2ccncc2)cc(C)c1N ZINC000223773823 178174395 /nfs/dbraw/zinc/17/43/95/178174395.db2.gz OHOUWZNJJHMFTF-UHFFFAOYSA-N 1 2 227.311 2.893 40 0 BFABLO Cc1cc(NN)c2cc(Cl)cc(C)c2[nH+]1 ZINC000002564409 178176690 /nfs/dbraw/zinc/17/66/90/178176690.db2.gz RQLZNLOIQVAYHA-UHFFFAOYSA-N 1 2 221.691 2.791 40 0 BFABLO CNc1[nH+]cc([C@H](O)c2ccccc2)cc1C ZINC000072222021 259319960 /nfs/dbraw/zinc/31/99/60/259319960.db2.gz VBWZCBXFDQTDRU-CYBMUJFWSA-N 1 2 228.295 2.513 40 0 BFABLO CCCN(CCC)c1cc(C)c(C=O)c[nH+]1 ZINC000072223276 259320935 /nfs/dbraw/zinc/32/09/35/259320935.db2.gz PPHFUAVKQXYKOH-UHFFFAOYSA-N 1 2 220.316 2.829 40 0 BFABLO CNc1cc(C)c(C(=O)c2ccccc2)c[nH+]1 ZINC000072223055 259320786 /nfs/dbraw/zinc/32/07/86/259320786.db2.gz CWMUEPLNBNLWTE-UHFFFAOYSA-N 1 2 226.279 2.663 40 0 BFABLO C/C=C/C1=[NH+]CCc2cc(OC)c(OC)cc21 ZINC000022113443 343039978 /nfs/dbraw/zinc/03/99/78/343039978.db2.gz OFYJNLHZVWYRCI-SNAWJCMRSA-N 1 2 231.295 2.625 40 0 BFABLO N[NH2+]C(C1CCCCC1)C1CCCCC1 ZINC000161782849 344112531 /nfs/dbraw/zinc/11/25/31/344112531.db2.gz JAYRZDJWXLKBSQ-UHFFFAOYSA-N 1 2 210.365 2.979 40 0 BFABLO CC(C)Oc1cc[nH+]c2ccc(N)cc21 ZINC000685937892 538760890 /nfs/dbraw/zinc/76/08/90/538760890.db2.gz ZKLOTKWHLOTTFP-UHFFFAOYSA-N 1 2 202.257 2.604 40 0 BFABLO Oc1ccc(O)c(Cc2[nH]c3ccccc3[nH+]2)c1 ZINC000000453217 183277034 /nfs/dbraw/zinc/27/70/34/183277034.db2.gz LGDLZQUSAVSGIM-UHFFFAOYSA-N 1 2 240.262 2.565 40 0 BFABLO CCCN(CCC)c1nc(N)c2ccccc2[nH+]1 ZINC000001596205 169153365 /nfs/dbraw/zinc/15/33/65/169153365.db2.gz MEUZETRTXAIIJM-UHFFFAOYSA-N 1 2 244.342 2.838 40 0 BFABLO CCC[C@@H]1c2cccn2CCN1Cc1[nH]cc[nH+]1 ZINC000072368006 384212975 /nfs/dbraw/zinc/21/29/75/384212975.db2.gz GQNDWOOURHGAJT-GFCCVEGCSA-N 1 2 244.342 2.568 40 0 BFABLO Fc1ccc(C[N@@H+]2CC[C@H](c3ccn[nH]3)C2)cc1 ZINC000072381366 384216376 /nfs/dbraw/zinc/21/63/76/384216376.db2.gz NESDFRLKGQANKE-LBPRGKRZSA-N 1 2 245.301 2.538 40 0 BFABLO Fc1ccc(C[N@H+]2CC[C@H](c3ccn[nH]3)C2)cc1 ZINC000072381366 384216381 /nfs/dbraw/zinc/21/63/81/384216381.db2.gz NESDFRLKGQANKE-LBPRGKRZSA-N 1 2 245.301 2.538 40 0 BFABLO COC(=O)Cc1ccc2[nH+]c(C)cc(C)c2c1 ZINC000082777220 384565393 /nfs/dbraw/zinc/56/53/93/384565393.db2.gz RYWQICTXOBKEAG-UHFFFAOYSA-N 1 2 229.279 2.567 40 0 BFABLO CC[C@@H](O)c1c[nH+]c(N2CCCCC2)c(C)c1 ZINC000072222460 385111410 /nfs/dbraw/zinc/11/14/10/385111410.db2.gz LGOJPGMDVPEYHQ-CYBMUJFWSA-N 1 2 234.343 2.824 40 0 BFABLO Cc1cc([C@H](C)O)c[nH+]c1NC(C)(C)C ZINC000072222927 385113156 /nfs/dbraw/zinc/11/31/56/385113156.db2.gz CGAHQNAUGHCJHM-VIFPVBQESA-N 1 2 208.305 2.654 40 0 BFABLO Cc1[nH+]c(N(C)C)ccc1C(=O)c1ccccc1 ZINC000072224145 385115148 /nfs/dbraw/zinc/11/51/48/385115148.db2.gz OOSWFHAEUIVYIJ-UHFFFAOYSA-N 1 2 240.306 2.687 40 0 BFABLO CCC(=O)c1ccc(NC(C)C)[nH+]c1C ZINC000072224043 385116858 /nfs/dbraw/zinc/11/68/58/385116858.db2.gz HIXMPHWFLPCEFQ-UHFFFAOYSA-N 1 2 206.289 2.803 40 0 BFABLO Cc1c[nH]c([C@H]2CCCN2Cc2nccs2)[nH+]1 ZINC000257246950 385755782 /nfs/dbraw/zinc/75/57/82/385755782.db2.gz IWRQTUJEWFNTLN-SNVBAGLBSA-N 1 2 248.355 2.512 40 0 BFABLO Cc1nnc(C[NH2+][C@@H](C)c2cccc(C)c2C)o1 ZINC000183726354 385793041 /nfs/dbraw/zinc/79/30/41/385793041.db2.gz BGIZCDYYFXIELQ-NSHDSACASA-N 1 2 245.326 2.846 40 0 BFABLO CCN(CC)c1ccc2cccc(O)c2[nH+]1 ZINC000041669623 386051441 /nfs/dbraw/zinc/05/14/41/386051441.db2.gz JILVFKYFXCDAJS-UHFFFAOYSA-N 1 2 216.284 2.787 40 0 BFABLO CCC[C@H](C)NC(=S)Nc1cc[nH+]cc1 ZINC000225178752 386175469 /nfs/dbraw/zinc/17/54/69/386175469.db2.gz XDQAVWDAYZBAEZ-VIFPVBQESA-N 1 2 223.345 2.557 40 0 BFABLO c1ccc2c(c1)[nH+]c(NC1CC1)nc2NC1CC1 ZINC000041149906 388431876 /nfs/dbraw/zinc/43/18/76/388431876.db2.gz ADYBKAFNBOMYLV-UHFFFAOYSA-N 1 2 240.310 2.778 40 0 BFABLO CCOC(=O)c1c[nH+]c2c(C)cccc2c1NC ZINC000048623243 170302845 /nfs/dbraw/zinc/30/28/45/170302845.db2.gz BDSREWLMRPAAOK-UHFFFAOYSA-N 1 2 244.294 2.762 40 0 BFABLO C[N@@H+]1CCCC[C@H]1c1cc(C(F)(F)F)n[nH]1 ZINC000072381241 173009887 /nfs/dbraw/zinc/00/98/87/173009887.db2.gz YMDGGBACZFAWNI-QMMMGPOBSA-N 1 2 233.237 2.585 40 0 BFABLO C[N@H+]1CCCC[C@H]1c1cc(C(F)(F)F)n[nH]1 ZINC000072381241 173009889 /nfs/dbraw/zinc/00/98/89/173009889.db2.gz YMDGGBACZFAWNI-QMMMGPOBSA-N 1 2 233.237 2.585 40 0 BFABLO COc1ccc2[nH]c(CC(C)C)[nH+]c2c1 ZINC000083187433 525664825 /nfs/dbraw/zinc/66/48/25/525664825.db2.gz AGZYBDHGZGKRGR-UHFFFAOYSA-N 1 2 204.273 2.770 40 0 BFABLO Cc1cc([NH2+]Cc2cccnc2)cc(C)c1N ZINC000223773761 178174449 /nfs/dbraw/zinc/17/44/49/178174449.db2.gz XCHPAYGLLIRRNU-UHFFFAOYSA-N 1 2 227.311 2.893 40 0 BFABLO Cc1ccc(-c2[nH+]c(CO)c3ccccn32)cc1 ZINC000012249760 178335888 /nfs/dbraw/zinc/33/58/88/178335888.db2.gz PPPPONIEANECIE-UHFFFAOYSA-N 1 2 238.290 2.802 40 0 BFABLO CC(C)(C)C1=CC(C(F)(F)F)=[NH+]C=CN1 ZINC000001563133 342703194 /nfs/dbraw/zinc/70/31/94/342703194.db2.gz ITDNOCLFMZYOAV-UHFFFAOYSA-N 1 2 218.222 2.994 40 0 BFABLO CC[C@H](C)Nc1ccc([C@@H]2CCCN2C=O)c[nH+]1 ZINC000072213480 259318328 /nfs/dbraw/zinc/31/83/28/259318328.db2.gz ITKSNQDZRJLYPI-AAEUAGOBSA-N 1 2 247.342 2.585 40 0 BFABLO CCC(CC)NC(=S)Nc1cc[nH+]cc1 ZINC000225801990 168386788 /nfs/dbraw/zinc/38/67/88/168386788.db2.gz NRZJEWBXBQMNLV-UHFFFAOYSA-N 1 2 223.345 2.557 40 0 BFABLO CCC(=O)c1c[nH+]c(NC2CC2)cc1C ZINC000072223808 259321489 /nfs/dbraw/zinc/32/14/89/259321489.db2.gz BONMBLLSDNOQLE-UHFFFAOYSA-N 1 2 204.273 2.557 40 0 BFABLO CCC(=O)c1c[nH+]c(NC(C)C)cc1C ZINC000072223001 259320753 /nfs/dbraw/zinc/32/07/53/259320753.db2.gz FIAOCVPVCPBGMA-UHFFFAOYSA-N 1 2 206.289 2.803 40 0 BFABLO CCC(=O)c1ccc(NC2CC2)[nH+]c1C ZINC000072224850 259321980 /nfs/dbraw/zinc/32/19/80/259321980.db2.gz GRBHXSRFMQJPGE-UHFFFAOYSA-N 1 2 204.273 2.557 40 0 BFABLO CC(C)C[C@@H](C)N[NH2+][C@@H](C)CC(C)C ZINC000019167512 342943029 /nfs/dbraw/zinc/94/30/29/342943029.db2.gz QJWWTYXKKAKIRM-TXEJJXNPSA-N 1 2 200.370 2.950 40 0 BFABLO CC(C)C[C@@H](C)[NH2+]N[C@@H](C)CC(C)C ZINC000019167512 342943030 /nfs/dbraw/zinc/94/30/30/342943030.db2.gz QJWWTYXKKAKIRM-TXEJJXNPSA-N 1 2 200.370 2.950 40 0 BFABLO Cc1ccc2[nH]c(CCCCCO)[nH+]c2c1 ZINC000026462208 343105506 /nfs/dbraw/zinc/10/55/06/343105506.db2.gz BQKCQJPPONXIDC-UHFFFAOYSA-N 1 2 218.300 2.576 40 0 BFABLO Cc1ccc2[nH+]c(CCCCCO)[nH]c2c1 ZINC000026462208 343105508 /nfs/dbraw/zinc/10/55/08/343105508.db2.gz BQKCQJPPONXIDC-UHFFFAOYSA-N 1 2 218.300 2.576 40 0 BFABLO Cc1ccc(Nc2cc(N)[nH+]c(C3CC3)n2)cc1 ZINC000049467578 343599230 /nfs/dbraw/zinc/59/92/30/343599230.db2.gz KJMMIMCZVJUEBN-UHFFFAOYSA-N 1 2 240.310 2.988 40 0 BFABLO C1=C(c2ccccc2)[NH+]=C2C=Cc3nonc3[C@@H]12 ZINC000019288379 187312723 /nfs/dbraw/zinc/31/27/23/187312723.db2.gz DKQGBCNSCACXNK-JTQLQIEISA-N 1 2 235.246 2.676 40 0 BFABLO CCc1[nH+]c2cc(Br)ccc2n1C ZINC000217091093 350037186 /nfs/dbraw/zinc/03/71/86/350037186.db2.gz FXBCRRHZVLZTDK-UHFFFAOYSA-N 1 2 239.116 2.898 40 0 BFABLO Cc1[nH+]c2ccccc2n1[C@@H](C)C(=O)OC(C)C ZINC000026474487 180102675 /nfs/dbraw/zinc/10/26/75/180102675.db2.gz SGHRECRYVSVICA-JTQLQIEISA-N 1 2 246.310 2.857 40 0 BFABLO Cc1[nH+]c2ccccc2n1[C@H](C)C(=O)OC(C)C ZINC000026474479 180104100 /nfs/dbraw/zinc/10/41/00/180104100.db2.gz SGHRECRYVSVICA-SNVBAGLBSA-N 1 2 246.310 2.857 40 0 BFABLO c1ccc(N2CCC[C@@H]2c2cccnc2)[nH+]c1 ZINC000334182180 352770988 /nfs/dbraw/zinc/77/09/88/352770988.db2.gz FBOMVROUMMXESO-CYBMUJFWSA-N 1 2 225.295 2.818 40 0 BFABLO Fc1cccc([C@H]2CCC[N@@H+]2Cc2ncc[nH]2)c1 ZINC000111204262 181003611 /nfs/dbraw/zinc/00/36/11/181003611.db2.gz ZTSWYGRANZVTHL-CYBMUJFWSA-N 1 2 245.301 2.886 40 0 BFABLO Fc1cccc([C@H]2CCC[N@H+]2Cc2ncc[nH]2)c1 ZINC000111204262 181003613 /nfs/dbraw/zinc/00/36/13/181003613.db2.gz ZTSWYGRANZVTHL-CYBMUJFWSA-N 1 2 245.301 2.886 40 0 BFABLO c1coc(C[NH2+]Cc2csc(C3CC3)n2)c1 ZINC000069877397 359035515 /nfs/dbraw/zinc/03/55/15/359035515.db2.gz KXEDKHFQLLPSQK-UHFFFAOYSA-N 1 2 234.324 2.903 40 0 BFABLO Cc1[nH+]cccc1NCc1ccc2c(c1)OCO2 ZINC000091495820 369420142 /nfs/dbraw/zinc/42/01/42/369420142.db2.gz QIZWAHZCOCQEHG-UHFFFAOYSA-N 1 2 242.278 2.731 40 0 BFABLO O=[N+](Nc1cccc(O)c1)c1cccc(O)c1 ZINC000368035973 384557306 /nfs/dbraw/zinc/55/73/06/384557306.db2.gz LVVLYYDKJDBWRW-UHFFFAOYSA-O 1 2 231.231 2.535 40 0 BFABLO CCCCNc1ccc([C@H]2CCCN2C=O)c[nH+]1 ZINC000072213646 385084844 /nfs/dbraw/zinc/08/48/44/385084844.db2.gz XSTUKYIUQNFELK-CYBMUJFWSA-N 1 2 247.342 2.587 40 0 BFABLO CCCNc1ccc([C@H]2CCCCN2C=O)c[nH+]1 ZINC000072213227 385078043 /nfs/dbraw/zinc/07/80/43/385078043.db2.gz FIRJXAWJXQYRIJ-CYBMUJFWSA-N 1 2 247.342 2.587 40 0 BFABLO C[C@H](O)c1ccc(N2CCCCCC2)[nH+]c1 ZINC000072225468 385122023 /nfs/dbraw/zinc/12/20/23/385122023.db2.gz LXXHUAYHBODHLJ-NSHDSACASA-N 1 2 220.316 2.515 40 0 BFABLO CC[C@H]1CSC2=[NH+][C@H](c3ccccn3)[C@@H](C)N21 ZINC000222639712 386058210 /nfs/dbraw/zinc/05/82/10/386058210.db2.gz RYDGTFKDYRMSGL-SCVCMEIPSA-N 1 2 247.367 2.708 40 0 BFABLO Sc1cccc(C[NH+]2CCSCC2)c1 ZINC000095738729 386543744 /nfs/dbraw/zinc/54/37/44/386543744.db2.gz KTHORGDCTJQIJC-UHFFFAOYSA-N 1 2 225.382 2.524 40 0 BFABLO CC(C)(C)[C@]1(C)N[NH+]=C2Nc3ccccc3N21 ZINC000004189718 388393325 /nfs/dbraw/zinc/39/33/25/388393325.db2.gz PYQVIXRBGLJSDO-CYBMUJFWSA-N 1 2 230.315 2.555 40 0 BFABLO COc1cccc(-c2[nH]c3ccc(N)cc3[nH+]2)c1 ZINC000000794577 175236608 /nfs/dbraw/zinc/23/66/08/175236608.db2.gz IPXCPDJYLDSTGM-UHFFFAOYSA-N 1 2 239.278 2.821 40 0 BFABLO COc1ccccc1CNc1cccc[nH+]1 ZINC000003160781 175330932 /nfs/dbraw/zinc/33/09/32/175330932.db2.gz RGOSYQVWITXDSM-UHFFFAOYSA-N 1 2 214.268 2.702 40 0 BFABLO CC(=O)Nc1cc([NH+]2CCCCC2)c(C)cc1N ZINC000216864063 534698097 /nfs/dbraw/zinc/69/80/97/534698097.db2.gz UJBSXNCQDADSLQ-UHFFFAOYSA-N 1 2 247.342 2.526 40 0 BFABLO Cc1cc2[n+](cn1)C(=O)C(c1ccccc1)S2 ZINC000005926689 178307579 /nfs/dbraw/zinc/30/75/79/178307579.db2.gz LZBSZIBWLYMXFZ-UHFFFAOYSA-O 1 2 243.311 2.563 40 0 BFABLO Cc1cc(N)[nH+]c2ccc(Br)cc12 ZINC000072206419 259314818 /nfs/dbraw/zinc/31/48/18/259314818.db2.gz QLGFPNGJUSQEDW-UHFFFAOYSA-N 1 2 237.100 2.888 40 0 BFABLO Cc1cc(N(C)Cc2ccccc2)[nH+]cc1C=O ZINC000072223384 259320826 /nfs/dbraw/zinc/32/08/26/259320826.db2.gz UWBRJQHZCUEUNF-UHFFFAOYSA-N 1 2 240.306 2.839 40 0 BFABLO Sc1cccc(C[NH+]2CCCCC2)c1 ZINC000034072310 343264385 /nfs/dbraw/zinc/26/43/85/343264385.db2.gz VROGWKSZUMPPBC-UHFFFAOYSA-N 1 2 207.342 2.961 40 0 BFABLO Cc1nc(N)cc(Nc2ccccc2Cl)[nH+]1 ZINC000049467339 343598851 /nfs/dbraw/zinc/59/88/51/343598851.db2.gz ZOUWSFTUPDZHLR-UHFFFAOYSA-N 1 2 234.690 2.764 40 0 BFABLO Nc1cc(Nc2ccccc2)nc(C2CC2)[nH+]1 ZINC000049467571 343599234 /nfs/dbraw/zinc/59/92/34/343599234.db2.gz CVJITXFUUKRDJW-UHFFFAOYSA-N 1 2 226.283 2.680 40 0 BFABLO Nc1cc(Nc2ccccc2)[nH+]c(C2CC2)n1 ZINC000049467571 343599236 /nfs/dbraw/zinc/59/92/36/343599236.db2.gz CVJITXFUUKRDJW-UHFFFAOYSA-N 1 2 226.283 2.680 40 0 BFABLO Cc1[nH+]c2c(cc1Br)CCCN2 ZINC000040165661 180069987 /nfs/dbraw/zinc/06/99/87/180069987.db2.gz QKPHUFUAOAAXHN-UHFFFAOYSA-N 1 2 227.105 2.511 40 0 BFABLO Clc1cccc2c1NC[C@@H](n1cc[nH+]c1)C2 ZINC000095098165 180592511 /nfs/dbraw/zinc/59/25/11/180592511.db2.gz QCNPJPPXYNWKAW-JTQLQIEISA-N 1 2 233.702 2.746 40 0 BFABLO c1ccc([C@H]2CCCN2c2cccc[nH+]2)nc1 ZINC000072348499 384211842 /nfs/dbraw/zinc/21/18/42/384211842.db2.gz METRLCQDSSWRDH-CYBMUJFWSA-N 1 2 225.295 2.818 40 0 BFABLO Fc1ccc(C[N@@H+]2CC[C@@H](c3ccn[nH]3)C2)cc1 ZINC000072381367 384217268 /nfs/dbraw/zinc/21/72/68/384217268.db2.gz NESDFRLKGQANKE-GFCCVEGCSA-N 1 2 245.301 2.538 40 0 BFABLO Fc1ccc(C[N@H+]2CC[C@@H](c3ccn[nH]3)C2)cc1 ZINC000072381367 384217270 /nfs/dbraw/zinc/21/72/70/384217270.db2.gz NESDFRLKGQANKE-GFCCVEGCSA-N 1 2 245.301 2.538 40 0 BFABLO CCN(CC)C(CCl)=[NH+]c1ccccn1 ZINC000104290433 384818445 /nfs/dbraw/zinc/81/84/45/384818445.db2.gz RCPWQPLWCDSPOO-PKNBQFBNSA-N 1 2 225.723 2.873 40 0 BFABLO CC[NH+](CC)C(=CCl)Nc1ccccn1 ZINC000104290433 384818456 /nfs/dbraw/zinc/81/84/56/384818456.db2.gz RCPWQPLWCDSPOO-PKNBQFBNSA-N 1 2 225.723 2.873 40 0 BFABLO Cc1cc(CCO)c[nH+]c1Nc1ccccc1 ZINC000072222290 385111234 /nfs/dbraw/zinc/11/12/34/385111234.db2.gz ZXSRIXUQURPKES-UHFFFAOYSA-N 1 2 228.295 2.668 40 0 BFABLO Cc1[nH+]c(N(C)c2ccccc2)ccc1CO ZINC000072224376 385118965 /nfs/dbraw/zinc/11/89/65/385118965.db2.gz NUZPIEXNPAHLFK-UHFFFAOYSA-N 1 2 228.295 2.650 40 0 BFABLO Nc1cc(C(F)(F)F)cn2cc(C3CC3)[nH+]c12 ZINC000096510232 385243951 /nfs/dbraw/zinc/24/39/51/385243951.db2.gz SNJMBGVHIKLYBZ-UHFFFAOYSA-N 1 2 241.216 2.813 40 0 BFABLO Cc1cc[nH+]c(NC2CC2)c1Br ZINC000095097387 385431033 /nfs/dbraw/zinc/43/10/33/385431033.db2.gz RCCUXQAKKVIHDZ-UHFFFAOYSA-N 1 2 227.105 2.727 40 0 BFABLO C[NH2+]c1ccc(N2CCCC2)c(Cl)c1 ZINC000226276132 387339083 /nfs/dbraw/zinc/33/90/83/387339083.db2.gz SDSOOFPQFHOQCT-UHFFFAOYSA-N 1 2 210.708 2.982 40 0 BFABLO c1ccc2c(c1)CCc1c-2[nH+]c2n1CCC2 ZINC000001781193 387770662 /nfs/dbraw/zinc/77/06/62/387770662.db2.gz LWAVEKARRGSOHI-UHFFFAOYSA-N 1 2 210.280 2.595 40 0 BFABLO CC[NH+](CC)c1ccc(N)cc1NC(=O)C(C)C ZINC000226260464 388713505 /nfs/dbraw/zinc/71/35/05/388713505.db2.gz VRQSAVRJMRAJQO-UHFFFAOYSA-N 1 2 249.358 2.710 40 0 BFABLO C(=C/[C@H]1C[C@@H]2CCC[N@H+]2O1)\c1ccccc1 ZINC000001559919 166226660 /nfs/dbraw/zinc/22/66/60/166226660.db2.gz POSFKVVXEVYCJA-CFYKVZDHSA-N 1 2 215.296 2.868 40 0 BFABLO C(=C/[C@H]1C[C@@H]2CCC[N@@H+]2O1)\c1ccccc1 ZINC000001559919 166226662 /nfs/dbraw/zinc/22/66/62/166226662.db2.gz POSFKVVXEVYCJA-CFYKVZDHSA-N 1 2 215.296 2.868 40 0 BFABLO C(=C\[C@H]1C[C@@H]2CCC[N@H+]2O1)\c1ccccc1 ZINC000104191365 166228562 /nfs/dbraw/zinc/22/85/62/166228562.db2.gz POSFKVVXEVYCJA-GZLNQGQSSA-N 1 2 215.296 2.868 40 0 BFABLO C(=C\[C@H]1C[C@@H]2CCC[N@@H+]2O1)\c1ccccc1 ZINC000104191365 166228566 /nfs/dbraw/zinc/22/85/66/166228566.db2.gz POSFKVVXEVYCJA-GZLNQGQSSA-N 1 2 215.296 2.868 40 0 BFABLO CC[C@@H]1CSC2=[NH+][C@@H](c3ccccn3)[C@@H](C)N21 ZINC000222639527 171113393 /nfs/dbraw/zinc/11/33/93/171113393.db2.gz RYDGTFKDYRMSGL-CKYFFXLPSA-N 1 2 247.367 2.708 40 0 BFABLO CC(=O)N[C@]1(C)[C@H]2C[C@H]3C[C@@H]1CC[C@]3(C)[NH+]=C2C ZINC000005757852 342769423 /nfs/dbraw/zinc/76/94/23/342769423.db2.gz QAZDHIAODBUACH-AICCOOGYSA-N 1 2 248.370 2.551 40 0 BFABLO CC[C@@H](O)c1c[nH+]c(NC(C)C)c(C)c1 ZINC000072221967 259319943 /nfs/dbraw/zinc/31/99/43/259319943.db2.gz ZBCVSNYKULEWNI-LLVKDONJSA-N 1 2 208.305 2.654 40 0 BFABLO CCCNc1[nH+]cc([C@@H](O)CC)cc1C ZINC000072222174 259320089 /nfs/dbraw/zinc/32/00/89/259320089.db2.gz WHUNNGMBPBCJRS-NSHDSACASA-N 1 2 208.305 2.655 40 0 BFABLO Cc1[nH+]c(N2CCCCCC2)ccc1C=O ZINC000072224560 259321637 /nfs/dbraw/zinc/32/16/37/259321637.db2.gz MVROLEUKDJIDHB-UHFFFAOYSA-N 1 2 218.300 2.583 40 0 BFABLO CCCN(CCC)c1ccc(C=O)c(C)[nH+]1 ZINC000072224318 259322067 /nfs/dbraw/zinc/32/20/67/259322067.db2.gz TYCVXNVWYAIICP-UHFFFAOYSA-N 1 2 220.316 2.829 40 0 BFABLO COC(=O)CCc1ccc2[nH+]c(C)cc(C)c2c1 ZINC000082781019 398342914 /nfs/dbraw/zinc/34/29/14/398342914.db2.gz BFQVMEZJUYSUKI-UHFFFAOYSA-N 1 2 243.306 2.957 40 0 BFABLO COC(=O)C[C@H](C)n1c[nH+]c2cc(C)c(C)cc21 ZINC000035741159 343303619 /nfs/dbraw/zinc/30/36/19/343303619.db2.gz YJDPLHGKCPLDPB-NSHDSACASA-N 1 2 246.310 2.777 40 0 BFABLO CCOc1ccccc1Nc1cc(N)nc(C)[nH+]1 ZINC000049467331 343599088 /nfs/dbraw/zinc/59/90/88/343599088.db2.gz ZNXBNAHSTZXVMG-UHFFFAOYSA-N 1 2 244.298 2.510 40 0 BFABLO CC1(C)CC(=O)C=C(Nc2cc[nH+]cc2)C1 ZINC000005302698 348740031 /nfs/dbraw/zinc/74/00/31/348740031.db2.gz FKJNZOXMKZXCAS-UHFFFAOYSA-N 1 2 216.284 2.767 40 0 BFABLO Cc1nc2[nH]ccc2c(NCc2ccccc2)[nH+]1 ZINC000000002036 180020558 /nfs/dbraw/zinc/02/05/58/180020558.db2.gz HPZHFGBKCGWNGN-UHFFFAOYSA-N 1 2 238.294 2.878 40 0 in-man BFABLO c1ccc(N2CCC[C@H]2c2cccnc2)[nH+]c1 ZINC000334182187 352770597 /nfs/dbraw/zinc/77/05/97/352770597.db2.gz FBOMVROUMMXESO-ZDUSSCGKSA-N 1 2 225.295 2.818 40 0 BFABLO CCN(CC)c1cc(C)c2cccc(N)c2[nH+]1 ZINC000258150174 538776545 /nfs/dbraw/zinc/77/65/45/538776545.db2.gz XIZAAXXKCICICP-UHFFFAOYSA-N 1 2 229.327 2.972 40 0 BFABLO CCCCNc1[nH+]cccc1[C@@H]1CCCN1C=O ZINC000072213585 259527264 /nfs/dbraw/zinc/52/72/64/259527264.db2.gz STTSVFBYLBOHNR-ZDUSSCGKSA-N 1 2 247.342 2.587 40 0 BFABLO [NH3+][C@H]1NC(c2ccc3ccccc3c2)=CS1 ZINC000100296791 384631035 /nfs/dbraw/zinc/63/10/35/384631035.db2.gz OSHPWAYVLQXRQQ-ZDUSSCGKSA-N 1 2 228.320 2.717 40 0 BFABLO CC(=O)Nc1cc(N)ccc1[N@H+]1CCCC[C@H]1C ZINC000226253399 384955909 /nfs/dbraw/zinc/95/59/09/384955909.db2.gz KAIIXAZDGFQJBJ-SNVBAGLBSA-N 1 2 247.342 2.606 40 0 BFABLO CC(=O)Nc1cc(N)ccc1[N@@H+]1CCCC[C@H]1C ZINC000226253399 384955913 /nfs/dbraw/zinc/95/59/13/384955913.db2.gz KAIIXAZDGFQJBJ-SNVBAGLBSA-N 1 2 247.342 2.606 40 0 BFABLO CC[C@H](C)Nc1[nH+]cccc1[C@@H]1CCCN1C=O ZINC000072213368 385084675 /nfs/dbraw/zinc/08/46/75/385084675.db2.gz KCHJOWHCWJPCDB-AAEUAGOBSA-N 1 2 247.342 2.585 40 0 BFABLO C[C@H](O)c1ccc(NCc2ccccc2)[nH+]c1 ZINC000072225345 385113732 /nfs/dbraw/zinc/11/37/32/385113732.db2.gz QZVUEXMDMWKZRU-NSHDSACASA-N 1 2 228.295 2.747 40 0 BFABLO CNc1[nH+]cc([C@H]2CCCCN2C(C)=O)cc1C ZINC000072219015 385102872 /nfs/dbraw/zinc/10/28/72/385102872.db2.gz SPKAHSAUZYGOCJ-CYBMUJFWSA-N 1 2 247.342 2.505 40 0 BFABLO Cc1[nH]c2c(cc(C)cc2Br)[nH+]1 ZINC000062152736 385163050 /nfs/dbraw/zinc/16/30/50/385163050.db2.gz DWBYZZLVEZFKAJ-UHFFFAOYSA-N 1 2 225.089 2.942 40 0 BFABLO Cc1[nH]c2cc(C)cc(Br)c2[nH+]1 ZINC000062152736 385163054 /nfs/dbraw/zinc/16/30/54/385163054.db2.gz DWBYZZLVEZFKAJ-UHFFFAOYSA-N 1 2 225.089 2.942 40 0 BFABLO Cc1cc(C)c(I)c(C)[nH+]1 ZINC000066327846 385622652 /nfs/dbraw/zinc/62/26/52/385622652.db2.gz CERXBESCMZGILC-UHFFFAOYSA-N 1 2 247.079 2.611 40 0 BFABLO C[C@@H]1CCCC[N@@H+]1c1ccc(-n2cnnc2)cc1 ZINC000057328118 132300975 /nfs/dbraw/zinc/30/09/75/132300975.db2.gz SNJDNFCLAMZFSW-GFCCVEGCSA-N 1 2 242.326 2.646 40 0 BFABLO C[C@@H]1CCCC[N@H+]1c1ccc(-n2cnnc2)cc1 ZINC000057328118 132300977 /nfs/dbraw/zinc/30/09/77/132300977.db2.gz SNJDNFCLAMZFSW-GFCCVEGCSA-N 1 2 242.326 2.646 40 0 BFABLO Cc1[nH+]c2ccccc2n1C[C@@H]1CSC(C)=N1 ZINC000005337946 168138287 /nfs/dbraw/zinc/13/82/87/168138287.db2.gz YCOUKQPRNROLHV-LLVKDONJSA-N 1 2 245.351 2.879 40 0 BFABLO COc1ccc(Cl)c2c(N)cc(C)[nH+]c12 ZINC000036075650 175118433 /nfs/dbraw/zinc/11/84/33/175118433.db2.gz ZDFWKLFHRVGVTE-UHFFFAOYSA-N 1 2 222.675 2.787 40 0 BFABLO CC[NH2+]c1ccc(N2CCOCC2)c(Cl)c1 ZINC000226284743 535526173 /nfs/dbraw/zinc/52/61/73/535526173.db2.gz ITIDEAQEMYMYJI-UHFFFAOYSA-N 1 2 240.734 2.608 40 0 BFABLO CC[C@H](O)c1c[nH+]c(N(CC)CC)c(C)c1 ZINC000072222224 259320350 /nfs/dbraw/zinc/32/03/50/259320350.db2.gz SEEKYTXUNHVKLY-LBPRGKRZSA-N 1 2 222.332 2.680 40 0 BFABLO CCCNc1[nH+]cc([C@H](O)CC)cc1C ZINC000072222173 259319945 /nfs/dbraw/zinc/31/99/45/259319945.db2.gz WHUNNGMBPBCJRS-LLVKDONJSA-N 1 2 208.305 2.655 40 0 BFABLO Cc1cc(N2CCc3ccccc32)[nH+]cc1CO ZINC000072223936 259321597 /nfs/dbraw/zinc/32/15/97/259321597.db2.gz KFHGGEPHQIGXQK-UHFFFAOYSA-N 1 2 240.306 2.577 40 0 BFABLO Cc1[nH+]c(NCc2ccccc2)ccc1C=O ZINC000072224399 259321799 /nfs/dbraw/zinc/32/17/99/259321799.db2.gz DURRQRPLLRXJSK-UHFFFAOYSA-N 1 2 226.279 2.815 40 0 BFABLO CCC(=O)c1ccc(N2CCCC2)[nH+]c1C ZINC000072224515 259322093 /nfs/dbraw/zinc/32/20/93/259322093.db2.gz UUHPBFOSNYGIGX-UHFFFAOYSA-N 1 2 218.300 2.583 40 0 BFABLO c1ccc(Nc2[nH]c3ccccc3[nH+]2)nc1 ZINC000004005321 398327526 /nfs/dbraw/zinc/32/75/26/398327526.db2.gz REINGBIPBAXWTB-UHFFFAOYSA-N 1 2 210.240 2.702 40 0 aggregator BFABLO COC(=O)C[C@@H](C)n1c[nH+]c2cc(C)c(C)cc21 ZINC000035741160 343303554 /nfs/dbraw/zinc/30/35/54/343303554.db2.gz YJDPLHGKCPLDPB-LLVKDONJSA-N 1 2 246.310 2.777 40 0 BFABLO Cc1ccc(N[C@@H]2COC(C)(C)C2)c(C)[nH+]1 ZINC000335655770 136376303 /nfs/dbraw/zinc/37/63/03/136376303.db2.gz HATZPWSSEYQBHT-NSHDSACASA-N 1 2 220.316 2.678 40 0 BFABLO CSc1nc(Nc2ccc(C)cc2)cc(N)[nH+]1 ZINC000049467350 343599144 /nfs/dbraw/zinc/59/91/44/343599144.db2.gz OJRCUMMYKJFLBV-UHFFFAOYSA-N 1 2 246.339 2.833 40 0 BFABLO CSc1nc(N)cc(Nc2ccc(C)cc2)[nH+]1 ZINC000049467350 343599146 /nfs/dbraw/zinc/59/91/46/343599146.db2.gz OJRCUMMYKJFLBV-UHFFFAOYSA-N 1 2 246.339 2.833 40 0 BFABLO Cc1[nH+]c2cc(Br)ccn2c1C ZINC000095775339 180075300 /nfs/dbraw/zinc/07/53/00/180075300.db2.gz NGAOEMUZGCDAHO-UHFFFAOYSA-N 1 2 225.089 2.714 40 0 BFABLO CC[C@H](O)c1ccc(N2CCCCC2)[nH+]c1 ZINC000072225449 259533163 /nfs/dbraw/zinc/53/31/63/259533163.db2.gz RFENRIKNUPZPFY-LBPRGKRZSA-N 1 2 220.316 2.515 40 0 BFABLO CCc1[nH+]ccc2cc(OC)c(O)cc21 ZINC000003847240 384872848 /nfs/dbraw/zinc/87/28/48/384872848.db2.gz MXDVRBJRSWZKLV-UHFFFAOYSA-N 1 2 203.241 2.511 40 0 BFABLO CCC(=O)Nc1cc(N)ccc1[NH+]1CCCCC1 ZINC000226253506 384956819 /nfs/dbraw/zinc/95/68/19/384956819.db2.gz LNJUGSPFAOAMPP-UHFFFAOYSA-N 1 2 247.342 2.608 40 0 BFABLO CC[C@H](C)Nc1[nH+]cccc1[C@H]1CCCN1C=O ZINC000072213370 385082045 /nfs/dbraw/zinc/08/20/45/385082045.db2.gz KCHJOWHCWJPCDB-WCQYABFASA-N 1 2 247.342 2.585 40 0 BFABLO COc1ccc(OC)c(C2=[NH+]CCCC2)c1 ZINC000072221878 385110890 /nfs/dbraw/zinc/11/08/90/385110890.db2.gz JJPGUXQQXXYJQY-UHFFFAOYSA-N 1 2 219.284 2.677 40 0 BFABLO C[C@@H](O)c1ccc(NCc2ccccc2)[nH+]c1 ZINC000072225346 385112376 /nfs/dbraw/zinc/11/23/76/385112376.db2.gz QZVUEXMDMWKZRU-LLVKDONJSA-N 1 2 228.295 2.747 40 0 BFABLO CC[C@@H](O)c1ccc(N2CCCCC2)[nH+]c1 ZINC000072225450 385119159 /nfs/dbraw/zinc/11/91/59/385119159.db2.gz RFENRIKNUPZPFY-GFCCVEGCSA-N 1 2 220.316 2.515 40 0 BFABLO CCOC(=O)c1c[nH+]c2cc(F)ccc2c1NC ZINC000064874569 388671325 /nfs/dbraw/zinc/67/13/25/388671325.db2.gz DZJYIYGLLLAJSJ-UHFFFAOYSA-N 1 2 248.257 2.592 40 0 BFABLO CC1CC[NH+](c2ccc(-n3cnnc3)cc2)CC1 ZINC000057332388 132300790 /nfs/dbraw/zinc/30/07/90/132300790.db2.gz GUINOHMGIJRMKH-UHFFFAOYSA-N 1 2 242.326 2.504 40 0 BFABLO CCCNc1ccc([C@@H](O)c2ccccc2)c[nH+]1 ZINC000072225222 322908664 /nfs/dbraw/zinc/90/86/64/322908664.db2.gz JNBJRQADWHAHJG-HNNXBMFYSA-N 1 2 242.322 2.985 40 0 BFABLO CC[C@H](C)Nc1ccc([C@H]2CCCN2C=O)c[nH+]1 ZINC000072213482 259317984 /nfs/dbraw/zinc/31/79/84/259317984.db2.gz ITKSNQDZRJLYPI-WCQYABFASA-N 1 2 247.342 2.585 40 0 BFABLO Cc1cc(CO)c[nH+]c1Nc1ccccc1 ZINC000072222268 259320776 /nfs/dbraw/zinc/32/07/76/259320776.db2.gz CFERBTPPFNXPBU-UHFFFAOYSA-N 1 2 214.268 2.626 40 0 BFABLO Cc1cc(N(C)C)[nH+]cc1C(=O)c1ccccc1 ZINC000072223103 259320837 /nfs/dbraw/zinc/32/08/37/259320837.db2.gz LKDRDAXTFULRGK-UHFFFAOYSA-N 1 2 240.306 2.687 40 0 BFABLO CCN(C)c1ccc([C@H](O)c2ccccc2)c[nH+]1 ZINC000072225241 259321681 /nfs/dbraw/zinc/32/16/81/259321681.db2.gz NNHUOAAQTQRFQQ-OAHLLOKOSA-N 1 2 242.322 2.619 40 0 BFABLO CCN(C)c1ccc([C@@H](O)c2ccccc2)c[nH+]1 ZINC000072225242 259321721 /nfs/dbraw/zinc/32/17/21/259321721.db2.gz NNHUOAAQTQRFQQ-HNNXBMFYSA-N 1 2 242.322 2.619 40 0 BFABLO Cc1cc([C@@H](C)O)c[nH+]c1NC(C)(C)C ZINC000072222926 259531791 /nfs/dbraw/zinc/53/17/91/259531791.db2.gz CGAHQNAUGHCJHM-SECBINFHSA-N 1 2 208.305 2.654 40 0 BFABLO c1ccc(C[N@@H+]2CO[C@H]3CCCC[C@@H]32)cc1 ZINC000005463359 384116058 /nfs/dbraw/zinc/11/60/58/384116058.db2.gz UHPYVHWCNHLAGQ-KBPBESRZSA-N 1 2 217.312 2.788 40 0 BFABLO c1ccc(C[N@H+]2CO[C@H]3CCCC[C@@H]32)cc1 ZINC000005463359 384116065 /nfs/dbraw/zinc/11/60/65/384116065.db2.gz UHPYVHWCNHLAGQ-KBPBESRZSA-N 1 2 217.312 2.788 40 0 BFABLO c1ccc2[nH+]c(Cc3cccnc3)[nH]c2c1 ZINC000013162890 384348070 /nfs/dbraw/zinc/34/80/70/384348070.db2.gz VKNWKMBKSYIHLF-UHFFFAOYSA-N 1 2 209.252 2.549 40 0 BFABLO c1[nH]cc(CCCOCc2ccccc2)[nH+]1 ZINC000013813304 384371004 /nfs/dbraw/zinc/37/10/04/384371004.db2.gz WNWALBVQAAIULR-UHFFFAOYSA-N 1 2 216.284 2.559 40 0 in-vitro BFABLO c1[nH]c(CCCOCc2ccccc2)c[nH+]1 ZINC000013813304 384371009 /nfs/dbraw/zinc/37/10/09/384371009.db2.gz WNWALBVQAAIULR-UHFFFAOYSA-N 1 2 216.284 2.559 40 0 in-vitro BFABLO Cc1cc(CO)c[nH+]c1N(C)c1ccccc1 ZINC000072222295 385109773 /nfs/dbraw/zinc/10/97/73/385109773.db2.gz BKQRBXDJCKBWLC-UHFFFAOYSA-N 1 2 228.295 2.650 40 0 BFABLO CC[C@@H](O)c1ccc(NC(C)(C)C)[nH+]c1 ZINC000072225832 385125692 /nfs/dbraw/zinc/12/56/92/385125692.db2.gz RHLUEXBQADLMTD-SNVBAGLBSA-N 1 2 208.305 2.735 40 0 BFABLO Fc1cc(Cl)ccc1Cn1cc[nH+]c1 ZINC000095731883 386543581 /nfs/dbraw/zinc/54/35/81/386543581.db2.gz YOGCEHXHVAAKLB-UHFFFAOYSA-N 1 2 210.639 2.724 40 0 BFABLO Cc1cc(C)c2[nH+]c(C)cc(OCCO)c2c1 ZINC000053994804 387976919 /nfs/dbraw/zinc/97/69/19/387976919.db2.gz AGZCOJBORPQZDJ-UHFFFAOYSA-N 1 2 231.295 2.531 40 0 BFABLO Cc1cc(C)c([NH+]2CCCCC2)c(N)c1 ZINC000022121962 132332385 /nfs/dbraw/zinc/33/23/85/132332385.db2.gz BSNDVMKPBZQXMQ-UHFFFAOYSA-N 1 2 204.317 2.876 40 0 BFABLO COc1cc(N)ccc1[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000216767715 132250523 /nfs/dbraw/zinc/25/05/23/132250523.db2.gz DISYUOVJHSNSOW-QWRGUYRKSA-N 1 2 234.343 2.760 40 0 BFABLO COc1cc(N)ccc1[N@@H+]1CCCC[C@@H]1C ZINC000057363446 132301421 /nfs/dbraw/zinc/30/14/21/132301421.db2.gz PIPYQYYDKVTYKA-JTQLQIEISA-N 1 2 220.316 2.656 40 0 BFABLO COc1cc(N)ccc1[N@H+]1CCCC[C@@H]1C ZINC000057363446 132301423 /nfs/dbraw/zinc/30/14/23/132301423.db2.gz PIPYQYYDKVTYKA-JTQLQIEISA-N 1 2 220.316 2.656 40 0 BFABLO C[NH2+]Cc1c(S)ccc2ccccc21 ZINC000001627328 173384854 /nfs/dbraw/zinc/38/48/54/173384854.db2.gz STXRUMIZWWTREQ-UHFFFAOYSA-N 1 2 203.310 2.848 40 0 BFABLO COc1ccc(NC2=[NH+][C@@H](C)CS2)cc1 ZINC000016740134 175149578 /nfs/dbraw/zinc/14/95/78/175149578.db2.gz JMAMQDDYSJAJNX-QMMMGPOBSA-N 1 2 222.313 2.598 40 0 BFABLO CC[C@@H](C)Nc1ccc([C@H]2CCCN2C=O)c[nH+]1 ZINC000072213481 259318492 /nfs/dbraw/zinc/31/84/92/259318492.db2.gz ITKSNQDZRJLYPI-DGCLKSJQSA-N 1 2 247.342 2.585 40 0 BFABLO Oc1cccc(-c2c[nH+]c3n2CCCC3)c1 ZINC000072220834 259319567 /nfs/dbraw/zinc/31/95/67/259319567.db2.gz AMPNFPNETXAMLY-UHFFFAOYSA-N 1 2 214.268 2.592 40 0 BFABLO CCCN(CCC)c1[nH+]cc(CO)cc1C ZINC000072222241 259320824 /nfs/dbraw/zinc/32/08/24/259320824.db2.gz ASOXGAGIXOYDBW-UHFFFAOYSA-N 1 2 222.332 2.509 40 0 BFABLO CNc1ccc(C(=O)c2ccccc2)c(C)[nH+]1 ZINC000072224097 344515365 /nfs/dbraw/zinc/51/53/65/344515365.db2.gz JUNUFCGDXQOCIL-UHFFFAOYSA-N 1 2 226.279 2.663 40 0 BFABLO Cc1cccc(CCc2cccc(C)[nH+]2)n1 ZINC000013283863 179062527 /nfs/dbraw/zinc/06/25/27/179062527.db2.gz JXFJOEDORIBJTH-UHFFFAOYSA-N 1 2 212.296 2.879 40 0 BFABLO CCCCNc1[nH+]cccc1[C@H]1CCCN1C=O ZINC000072213586 259526882 /nfs/dbraw/zinc/52/68/82/259526882.db2.gz STTSVFBYLBOHNR-CYBMUJFWSA-N 1 2 247.342 2.587 40 0 BFABLO c1cc([C@H]2COCC[N@H+]2C2CCCCCC2)n[nH]1 ZINC000257271324 183363172 /nfs/dbraw/zinc/36/31/72/183363172.db2.gz MXVNITMCMWPCGA-CQSZACIVSA-N 1 2 249.358 2.506 40 0 BFABLO c1cc([C@H]2COCC[N@@H+]2C2CCCCCC2)n[nH]1 ZINC000257271324 183363174 /nfs/dbraw/zinc/36/31/74/183363174.db2.gz MXVNITMCMWPCGA-CQSZACIVSA-N 1 2 249.358 2.506 40 0 BFABLO c1ccc(NC2=[NH+]CC=CCS2)cc1 ZINC000001717367 383928740 /nfs/dbraw/zinc/92/87/40/383928740.db2.gz CCKIUHRFEULLJB-UHFFFAOYSA-N 1 2 204.298 2.758 40 0 BFABLO Cc1nnc2c(Cc3ccccc3)[nH][nH+]c(C)c1-2 ZINC000005385920 384112234 /nfs/dbraw/zinc/11/22/34/384112234.db2.gz WTMHZMQNLOIEFL-UHFFFAOYSA-N 1 2 238.294 2.561 40 0 BFABLO Cc1nnc2c(Cc3ccccc3)[nH+][nH]c(C)c1-2 ZINC000005385920 384112241 /nfs/dbraw/zinc/11/22/41/384112241.db2.gz WTMHZMQNLOIEFL-UHFFFAOYSA-N 1 2 238.294 2.561 40 0 BFABLO Cc1nc(N2CCC[C@@H]2c2ccccn2)cc[nH+]1 ZINC000072357339 384214528 /nfs/dbraw/zinc/21/45/28/384214528.db2.gz KTGAVBNZIYVCPR-CYBMUJFWSA-N 1 2 240.310 2.522 40 0 BFABLO Cc1ccc2cc3c(nc2c1C)OCC[N@@H+](C)C3 ZINC000072392257 384218817 /nfs/dbraw/zinc/21/88/17/384218817.db2.gz LJEOZSIVIGCPHG-UHFFFAOYSA-N 1 2 242.322 2.676 40 0 BFABLO Cc1ccc2cc3c(nc2c1C)OCC[N@H+](C)C3 ZINC000072392257 384218820 /nfs/dbraw/zinc/21/88/20/384218820.db2.gz LJEOZSIVIGCPHG-UHFFFAOYSA-N 1 2 242.322 2.676 40 0 BFABLO Nc1cc2cc(Br)cc(F)c2c[nH+]1 ZINC000199564299 384528711 /nfs/dbraw/zinc/52/87/11/384528711.db2.gz JCIBQHVIBLSPME-UHFFFAOYSA-N 1 2 241.063 2.719 40 0 BFABLO Cc1ccc2c(N)[nH+]ccc2c1Br ZINC000199795467 384553359 /nfs/dbraw/zinc/55/33/59/384553359.db2.gz OCAYVAGWCGMOAN-UHFFFAOYSA-N 1 2 237.100 2.888 40 0 BFABLO [NH3+][C@@H]1NC(c2ccc3ccccc3c2)=CS1 ZINC000100296789 384630475 /nfs/dbraw/zinc/63/04/75/384630475.db2.gz OSHPWAYVLQXRQQ-CYBMUJFWSA-N 1 2 228.320 2.717 40 0 BFABLO CCCN(CCC)c1ccc([C@H](C)O)c[nH+]1 ZINC000072225278 384827229 /nfs/dbraw/zinc/82/72/29/384827229.db2.gz IJKKLVPVBUAUHX-NSHDSACASA-N 1 2 222.332 2.761 40 0 BFABLO CC[C@@H](C)Nc1[nH+]cccc1[C@H]1CCCN1C=O ZINC000072213369 385084501 /nfs/dbraw/zinc/08/45/01/385084501.db2.gz KCHJOWHCWJPCDB-DGCLKSJQSA-N 1 2 247.342 2.585 40 0 BFABLO NNc1nc(-c2cccc3ccccc32)cc[nH+]1 ZINC000058836560 385027938 /nfs/dbraw/zinc/02/79/38/385027938.db2.gz CCQXSYFKKDGAOG-UHFFFAOYSA-N 1 2 236.278 2.582 40 0 BFABLO Cc1cc(NCc2ccccc2)[nH+]cc1C=O ZINC000072223357 385113007 /nfs/dbraw/zinc/11/30/07/385113007.db2.gz FJBGZGJWIGJHNK-UHFFFAOYSA-N 1 2 226.279 2.815 40 0 BFABLO CC[NH+](CC)c1ccc(CC(C)(C)O)cc1 ZINC000095739038 385752207 /nfs/dbraw/zinc/75/22/07/385752207.db2.gz QYDVZCXABBKWGC-UHFFFAOYSA-N 1 2 221.344 2.846 40 0 BFABLO Cc1nnc(C[NH2+][C@H](C)c2cccc(C)c2C)o1 ZINC000183726337 385792791 /nfs/dbraw/zinc/79/27/91/385792791.db2.gz BGIZCDYYFXIELQ-LLVKDONJSA-N 1 2 245.326 2.846 40 0 BFABLO CC[C@H]1CSC2=[NH+][C@@H](c3ccccn3)[C@@H](C)N21 ZINC000222639589 386059974 /nfs/dbraw/zinc/05/99/74/386059974.db2.gz RYDGTFKDYRMSGL-JFGNBEQYSA-N 1 2 247.367 2.708 40 0 BFABLO COc1cc(N)ccc1[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000216767623 132250752 /nfs/dbraw/zinc/25/07/52/132250752.db2.gz DISYUOVJHSNSOW-PHIMTYICSA-N 1 2 234.343 2.760 40 0 BFABLO COc1cc(N)ccc1[N@@H+]1C[C@H](C)C[C@H](C)C1 ZINC000216767623 132250753 /nfs/dbraw/zinc/25/07/53/132250753.db2.gz DISYUOVJHSNSOW-PHIMTYICSA-N 1 2 234.343 2.760 40 0 BFABLO COc1cc(N)ccc1[NH+]1CCC(C)CC1 ZINC000057363447 132301447 /nfs/dbraw/zinc/30/14/47/132301447.db2.gz PTIBIESLVDIGAY-UHFFFAOYSA-N 1 2 220.316 2.514 40 0 BFABLO CCc1ccccc1Nc1[nH+]cccc1N ZINC000020317451 397823454 /nfs/dbraw/zinc/82/34/54/397823454.db2.gz CHXFCHCWMTXXIP-UHFFFAOYSA-N 1 2 213.284 2.970 40 0 BFABLO Brc1cccc(-c2c[nH]c[nH+]2)c1 ZINC000005117129 166101899 /nfs/dbraw/zinc/10/18/99/166101899.db2.gz IOVSUHJPAAEIGB-UHFFFAOYSA-N 1 2 223.073 2.839 40 0 BFABLO CC(C)Nc1[nH+]cc(C(F)(F)F)cc1N ZINC000108237790 167148743 /nfs/dbraw/zinc/14/87/43/167148743.db2.gz WUEYQMCYQMZBCU-UHFFFAOYSA-N 1 2 219.210 2.503 40 0 BFABLO CCn1c2cc(Cl)ccc2[nH+]c1CCCO ZINC000040417190 172143949 /nfs/dbraw/zinc/14/39/49/172143949.db2.gz LHPMAZVRRHKSQQ-UHFFFAOYSA-N 1 2 238.718 2.635 40 0 BFABLO COC(=O)N1C=[NH+][C@@H]2[C@]3(C)C(C)=C(C)[C@]3(C)[C@]21C ZINC000031720344 173651717 /nfs/dbraw/zinc/65/17/17/173651717.db2.gz VKKNOGRYQAHSRF-SAXRGWBVSA-N 1 2 248.326 2.600 40 0 BFABLO COc1ccc(-c2[nH]c3ccc(N)cc3[nH+]2)cc1 ZINC000000472586 175040449 /nfs/dbraw/zinc/04/04/49/175040449.db2.gz GQXFFKQITYPJPY-UHFFFAOYSA-N 1 2 239.278 2.821 40 0 BFABLO COc1ccc2c(c1)[nH+]c1n2CC[C@H](C)C1 ZINC000226251450 175220258 /nfs/dbraw/zinc/22/02/58/175220258.db2.gz CTCRJJMLNANMNQ-VIFPVBQESA-N 1 2 216.284 2.627 40 0 BFABLO COc1ccc2c(c1)[nH]c1c2CC[N@H+](C)[C@H]1C ZINC000001657254 175223814 /nfs/dbraw/zinc/22/38/14/175223814.db2.gz XESCOJFEJCDSFL-VIFPVBQESA-N 1 2 230.311 2.725 40 0 BFABLO COc1ccc2c(c1)[nH]c1c2CC[N@@H+](C)[C@H]1C ZINC000001657254 175223816 /nfs/dbraw/zinc/22/38/16/175223816.db2.gz XESCOJFEJCDSFL-VIFPVBQESA-N 1 2 230.311 2.725 40 0 BFABLO CC[C@@H]1CSC2=[NH+][C@H](c3ccccn3)[C@H](C)N21 ZINC000260780946 323127935 /nfs/dbraw/zinc/12/79/35/323127935.db2.gz RYDGTFKDYRMSGL-UMNHJUIQSA-N 1 2 247.367 2.708 40 0 BFABLO Fc1ccc(Cn2cc[nH+]c2)cc1Cl ZINC000095731879 518196092 /nfs/dbraw/zinc/19/60/92/518196092.db2.gz LNUTTZQZIJVGCC-UHFFFAOYSA-N 1 2 210.639 2.724 40 0 BFABLO Clc1nc2sccn2c1C[NH+]1CCCC1 ZINC000002740403 978668376 /nfs/dbraw/zinc/66/83/76/978668376.db2.gz ZLBUBIJTEGSONU-UHFFFAOYSA-N 1 2 241.747 2.645 40 0 BFABLO Cc1nn(C)cc1-c1cc(N)c2ccccc2[nH+]1 ZINC001548919432 988857396 /nfs/dbraw/zinc/85/73/96/988857396.db2.gz UIWHTIKTEMALLR-UHFFFAOYSA-N 1 2 238.294 2.526 40 0 BFABLO Cc1cc(N(C)C)nc(Nc2ccccc2)[nH+]1 ZINC000000118222 178097610 /nfs/dbraw/zinc/09/76/10/178097610.db2.gz BLSAOFXWZBPJER-UHFFFAOYSA-N 1 2 228.299 2.595 40 0 BFABLO CCC(=O)c1c[nH+]c(N(CC)CC)cc1C ZINC000072223258 259321468 /nfs/dbraw/zinc/32/14/68/259321468.db2.gz VLPRMHRYCOWTBT-UHFFFAOYSA-N 1 2 220.316 2.829 40 0 BFABLO CC(=O)CC1=[NH+]C(C)(C)Cc2ccccc21 ZINC000100518497 398317758 /nfs/dbraw/zinc/31/77/58/398317758.db2.gz AHNUQRWUYILBFJ-UHFFFAOYSA-N 1 2 215.296 2.790 40 0 BFABLO Nc1cc(Nc2ccc(F)cc2)nc(C2CC2)[nH+]1 ZINC000049467594 343598864 /nfs/dbraw/zinc/59/88/64/343598864.db2.gz STWISPYLGLQCKS-UHFFFAOYSA-N 1 2 244.273 2.819 40 0 BFABLO Nc1cc(Nc2ccc(F)cc2)[nH+]c(C2CC2)n1 ZINC000049467594 343598867 /nfs/dbraw/zinc/59/88/67/343598867.db2.gz STWISPYLGLQCKS-UHFFFAOYSA-N 1 2 244.273 2.819 40 0 BFABLO Cc1cccc(C)c1CCc1c[nH]c[nH+]1 ZINC000005116308 179032918 /nfs/dbraw/zinc/03/29/18/179032918.db2.gz WRAZSLKGTVFTSN-UHFFFAOYSA-N 1 2 200.285 2.812 40 0 in-vitro BFABLO Cc1cccc(C)c1CCc1c[nH+]c[nH]1 ZINC000005116308 179032919 /nfs/dbraw/zinc/03/29/19/179032919.db2.gz WRAZSLKGTVFTSN-UHFFFAOYSA-N 1 2 200.285 2.812 40 0 in-vitro BFABLO Cc1[nH]c2ccc(NC(=O)c3ccco3)cc2[nH+]1 ZINC000004901426 180095466 /nfs/dbraw/zinc/09/54/66/180095466.db2.gz SGPCYTHVYDJXOZ-UHFFFAOYSA-N 1 2 241.250 2.717 40 0 BFABLO CC(C)(C)[C@H]1CCc2[nH+]cc(O)cc2C1 ZINC000096510559 188148052 /nfs/dbraw/zinc/14/80/52/188148052.db2.gz DSNLBPKTROMURY-JTQLQIEISA-N 1 2 205.301 2.938 40 0 BFABLO Nc1ccc2[nH+]ccc(OCC(F)(F)F)c2c1 ZINC000685937844 538762743 /nfs/dbraw/zinc/76/27/43/538762743.db2.gz WJYDOOYGDSWGGZ-UHFFFAOYSA-N 1 2 242.200 2.758 40 0 BFABLO Cc1cc(N2CCCC2)[nH+]c2c(O)cccc12 ZINC000258371820 538785473 /nfs/dbraw/zinc/78/54/73/538785473.db2.gz YHIYCUQKULWMKU-UHFFFAOYSA-N 1 2 228.295 2.849 40 0 BFABLO CC[N@H+](CCO)Cc1c(Cl)cccc1Cl ZINC000049754196 383824910 /nfs/dbraw/zinc/82/49/10/383824910.db2.gz YCVRWFWACAGOKO-UHFFFAOYSA-N 1 2 248.153 2.808 40 0 BFABLO CC[N@@H+](CCO)Cc1c(Cl)cccc1Cl ZINC000049754196 383824911 /nfs/dbraw/zinc/82/49/11/383824911.db2.gz YCVRWFWACAGOKO-UHFFFAOYSA-N 1 2 248.153 2.808 40 0 BFABLO C[NH+](C)CNc1cccc2ccccc21 ZINC000004244762 384049397 /nfs/dbraw/zinc/04/93/97/384049397.db2.gz MKJMZJBIFNEMPX-UHFFFAOYSA-N 1 2 200.285 2.771 40 0 BFABLO COC(=O)N1C=[NH+][C@H]2[C@@]1(C)[C@]1(C)C(C)=C(C)[C@]21C ZINC000005179773 384106851 /nfs/dbraw/zinc/10/68/51/384106851.db2.gz VKKNOGRYQAHSRF-ZRJCITRHSA-N 1 2 248.326 2.600 40 0 BFABLO c1ccc2[nH+]c(Cc3ccncc3)[nH]c2c1 ZINC000013162891 384350838 /nfs/dbraw/zinc/35/08/38/384350838.db2.gz KUZZQNHNDBQAJO-UHFFFAOYSA-N 1 2 209.252 2.549 40 0 BFABLO c1[nH]c(CSCc2ccccc2)c[nH+]1 ZINC000001729608 384449405 /nfs/dbraw/zinc/44/94/05/384449405.db2.gz PJZKANBPYGHUKK-UHFFFAOYSA-N 1 2 204.298 2.843 40 0 BFABLO c1[nH]cc(CSCc2ccccc2)[nH+]1 ZINC000001729608 384449417 /nfs/dbraw/zinc/44/94/17/384449417.db2.gz PJZKANBPYGHUKK-UHFFFAOYSA-N 1 2 204.298 2.843 40 0 BFABLO CC(=O)Nc1cc(N)ccc1[N@H+]1CCCC[C@@H]1C ZINC000226253391 384957548 /nfs/dbraw/zinc/95/75/48/384957548.db2.gz KAIIXAZDGFQJBJ-JTQLQIEISA-N 1 2 247.342 2.606 40 0 BFABLO CC(=O)Nc1cc(N)ccc1[N@@H+]1CCCC[C@@H]1C ZINC000226253391 384957553 /nfs/dbraw/zinc/95/75/53/384957553.db2.gz KAIIXAZDGFQJBJ-JTQLQIEISA-N 1 2 247.342 2.606 40 0 BFABLO CCCC(=O)Nc1cc(N)ccc1[NH+](CC)CC ZINC000226260486 387948001 /nfs/dbraw/zinc/94/80/01/387948001.db2.gz CZXHULZULMAQMT-UHFFFAOYSA-N 1 2 249.358 2.854 40 0 BFABLO Nc1ccc2[nH+]cn(C3CCCC3)c2c1 ZINC000137391024 388560832 /nfs/dbraw/zinc/56/08/32/388560832.db2.gz LBVJERVQDJXKBB-UHFFFAOYSA-N 1 2 201.273 2.734 40 0 BFABLO Cc1cc(N(C)c2cccc[nH+]2)ccc1O ZINC000228917686 525031051 /nfs/dbraw/zinc/03/10/51/525031051.db2.gz HAPGTBCGERDQFG-UHFFFAOYSA-N 1 2 214.268 2.864 40 0 BFABLO Cc1cc2[nH+]cn(Cc3ccccc3)c2cc1N ZINC000223769432 178306235 /nfs/dbraw/zinc/30/62/35/178306235.db2.gz FFQRBIKKCNWVRA-UHFFFAOYSA-N 1 2 237.306 2.975 40 0 BFABLO COc1cc(C)ccc1C(=O)C[NH+]1CCCCC1 ZINC000001685121 342709051 /nfs/dbraw/zinc/70/90/51/342709051.db2.gz SLNXTGXAFCORGI-UHFFFAOYSA-N 1 2 247.338 2.672 40 0 BFABLO CCCNc1ccc([C@H]2CCCN2C(C)=O)c[nH+]1 ZINC000072213188 259318460 /nfs/dbraw/zinc/31/84/60/259318460.db2.gz DQYLZAISPDNWQR-CYBMUJFWSA-N 1 2 247.342 2.587 40 0 BFABLO Cc1cc([C@H](O)c2ccccc2)c[nH+]c1N(C)C ZINC000072222068 259320281 /nfs/dbraw/zinc/32/02/81/259320281.db2.gz TVIHNDDOJZQDTB-CQSZACIVSA-N 1 2 242.322 2.538 40 0 BFABLO CC[C@H](O)c1c[nH+]c(NC(C)C)c(C)c1 ZINC000072221966 259320209 /nfs/dbraw/zinc/32/02/09/259320209.db2.gz ZBCVSNYKULEWNI-NSHDSACASA-N 1 2 208.305 2.654 40 0 BFABLO CCCNc1cc(C)c(C(=O)CC)c[nH+]1 ZINC000072223205 259320910 /nfs/dbraw/zinc/32/09/10/259320910.db2.gz AJQDESDGOAYRCC-UHFFFAOYSA-N 1 2 206.289 2.805 40 0 BFABLO Cc1cc(Nc2ccccc2)[nH+]cc1CO ZINC000072223307 259320942 /nfs/dbraw/zinc/32/09/42/259320942.db2.gz RZSNOFAAGVBSFQ-UHFFFAOYSA-N 1 2 214.268 2.626 40 0 BFABLO Nc1[nH+]c(-c2cccnc2)cc2ccccc21 ZINC000031343565 343217353 /nfs/dbraw/zinc/21/73/53/343217353.db2.gz HKTHEKGLHMSGCU-UHFFFAOYSA-N 1 2 221.263 2.879 40 0 BFABLO Cc1nc(N)cc(Nc2cccc(Cl)c2)[nH+]1 ZINC000049467269 343599182 /nfs/dbraw/zinc/59/91/82/343599182.db2.gz BCJDRBRZWUTMCR-UHFFFAOYSA-N 1 2 234.690 2.764 40 0 BFABLO Fc1cccc([C@@H]2CCC[N@@H+]2Cc2ncc[nH]2)c1 ZINC000111204260 188153018 /nfs/dbraw/zinc/15/30/18/188153018.db2.gz ZTSWYGRANZVTHL-ZDUSSCGKSA-N 1 2 245.301 2.886 40 0 BFABLO Fc1cccc([C@@H]2CCC[N@H+]2Cc2ncc[nH]2)c1 ZINC000111204260 188153019 /nfs/dbraw/zinc/15/30/19/188153019.db2.gz ZTSWYGRANZVTHL-ZDUSSCGKSA-N 1 2 245.301 2.886 40 0 BFABLO Oc1ccc(O)c(-[n+]2ccc3ccccc3c2)c1 ZINC000001668835 183276377 /nfs/dbraw/zinc/27/63/77/183276377.db2.gz XDRPPRAQBFKLRN-UHFFFAOYSA-O 1 2 238.266 2.528 40 0 BFABLO c1cc([C@@H]2COCC[N@H+]2C2CCCCCC2)n[nH]1 ZINC000257271323 183362996 /nfs/dbraw/zinc/36/29/96/183362996.db2.gz MXVNITMCMWPCGA-AWEZNQCLSA-N 1 2 249.358 2.506 40 0 BFABLO c1cc([C@@H]2COCC[N@@H+]2C2CCCCCC2)n[nH]1 ZINC000257271323 183362999 /nfs/dbraw/zinc/36/29/99/183362999.db2.gz MXVNITMCMWPCGA-AWEZNQCLSA-N 1 2 249.358 2.506 40 0 BFABLO CCCNc1cc(C)[nH+]c(-c2cccc(N)c2)n1 ZINC000226103212 169293720 /nfs/dbraw/zinc/29/37/20/169293720.db2.gz COEIFTOTPIAAML-UHFFFAOYSA-N 1 2 242.326 2.856 40 0 BFABLO CC[C@H](O)Cc1ccc([NH+](CC)CC)cc1 ZINC000058001539 383841157 /nfs/dbraw/zinc/84/11/57/383841157.db2.gz JPTARWNNUMSUSM-AWEZNQCLSA-N 1 2 221.344 2.846 40 0 BFABLO c1ccc2c(c1)C1=[NH+]CCN1c1ccccc1-2 ZINC000001726347 383931627 /nfs/dbraw/zinc/93/16/27/383931627.db2.gz BOXYVDQJGZULRA-UHFFFAOYSA-N 1 2 220.275 2.934 40 0 BFABLO FC(F)(F)COc1ccc2[nH]c[nH+]c2c1 ZINC000089195158 383940687 /nfs/dbraw/zinc/94/06/87/383940687.db2.gz ACSZGPSPUJUXBR-UHFFFAOYSA-N 1 2 216.162 2.504 40 0 BFABLO c1ccc([C@@H]2CCCN2c2cccc[nH+]2)nc1 ZINC000072348498 384210655 /nfs/dbraw/zinc/21/06/55/384210655.db2.gz METRLCQDSSWRDH-ZDUSSCGKSA-N 1 2 225.295 2.818 40 0 BFABLO CCC[C@H]1c2cccn2CCN1Cc1[nH]cc[nH+]1 ZINC000072368007 384213603 /nfs/dbraw/zinc/21/36/03/384213603.db2.gz GQNDWOOURHGAJT-LBPRGKRZSA-N 1 2 244.342 2.568 40 0 BFABLO Cc1ccc2c(c1)[nH+]c(CCCCCO)n2C ZINC000095532031 384379503 /nfs/dbraw/zinc/37/95/03/384379503.db2.gz VUYBLQUVGGARJK-UHFFFAOYSA-N 1 2 232.327 2.587 40 0 BFABLO CC(C)Oc1ccc(C2=[NH+]CCCC2)cn1 ZINC000072211910 385077047 /nfs/dbraw/zinc/07/70/47/385077047.db2.gz VHYSKHPUNZSTEE-UHFFFAOYSA-N 1 2 218.300 2.842 40 0 BFABLO CCNc1ccc([C@H]2CCCCN2C(C)=O)c[nH+]1 ZINC000072213109 385077914 /nfs/dbraw/zinc/07/79/14/385077914.db2.gz ZWPZXNINUIBIDN-CYBMUJFWSA-N 1 2 247.342 2.587 40 0 BFABLO Cc1c[nH]c([C@H]2CCCN2Cc2cscn2)[nH+]1 ZINC000257267614 385759123 /nfs/dbraw/zinc/75/91/23/385759123.db2.gz MIBJQUORFWWBRI-LLVKDONJSA-N 1 2 248.355 2.512 40 0 BFABLO c1ccc(N2CCC(c3ccncc3)CC2)[nH+]c1 ZINC000257293698 385762495 /nfs/dbraw/zinc/76/24/95/385762495.db2.gz QQTHHCGYMSVQAK-UHFFFAOYSA-N 1 2 239.322 2.861 40 0 BFABLO Nc1cc(-n2cccc2)ccc1[NH+]1CCCC1 ZINC000059549668 386484884 /nfs/dbraw/zinc/48/48/84/386484884.db2.gz GDFPSAWAEQDNKV-UHFFFAOYSA-N 1 2 227.311 2.660 40 0 BFABLO Cc1[nH+]c2c(NC(=O)C(C)(C)C)cccn2c1C ZINC000074860127 388461975 /nfs/dbraw/zinc/46/19/75/388461975.db2.gz VRRUMDUOYBYQPW-UHFFFAOYSA-N 1 2 245.326 2.936 40 0 BFABLO Cc1ccc2c(c1)[nH+]c1n2CC[C@@H](C)C1 ZINC000226251464 388712821 /nfs/dbraw/zinc/71/28/21/388712821.db2.gz JDZOBWXHCXFBJF-SNVBAGLBSA-N 1 2 200.285 2.927 40 0 BFABLO c1nc2ccccc2n1CNc1cccc[nH+]1 ZINC000020528630 388774322 /nfs/dbraw/zinc/77/43/22/388774322.db2.gz HDGVRIBCWBLVOB-UHFFFAOYSA-N 1 2 224.267 2.501 40 0 BFABLO C[C@H]1CCCC[N@@H+]1c1ccc(-n2cnnc2)cc1 ZINC000057328122 132300907 /nfs/dbraw/zinc/30/09/07/132300907.db2.gz SNJDNFCLAMZFSW-LBPRGKRZSA-N 1 2 242.326 2.646 40 0 BFABLO C[C@H]1CCCC[N@H+]1c1ccc(-n2cnnc2)cc1 ZINC000057328122 132300909 /nfs/dbraw/zinc/30/09/09/132300909.db2.gz SNJDNFCLAMZFSW-LBPRGKRZSA-N 1 2 242.326 2.646 40 0 BFABLO COc1ccc(-c2cn3c([nH+]2)CCCC3)cc1 ZINC000001509465 175036049 /nfs/dbraw/zinc/03/60/49/175036049.db2.gz UIDTUMAKDLFGHL-UHFFFAOYSA-N 1 2 228.295 2.895 40 0 BFABLO COc1ccc2c(c1)[nH+]c1n2[C@@H](C)CCC1 ZINC000226251633 175220049 /nfs/dbraw/zinc/22/00/49/175220049.db2.gz XFOKWBXYSISEHB-VIFPVBQESA-N 1 2 216.284 2.942 40 0 BFABLO COc1ccccc1Nc1[nH+]cc(C)cc1N ZINC000090676500 175339630 /nfs/dbraw/zinc/33/96/30/175339630.db2.gz INIAFCONQKCOPS-UHFFFAOYSA-N 1 2 229.283 2.724 40 0 BFABLO CCOC(=[NH2+])c1ccc(N)c(C(F)(F)F)c1 ZINC000228967021 520392913 /nfs/dbraw/zinc/39/29/13/520392913.db2.gz GBADQFGWKCXJNH-UHFFFAOYSA-N 1 2 232.205 2.649 40 0 BFABLO CNc1[nH+]cc([C@@H](O)c2ccccc2)cc1C ZINC000072222022 259320361 /nfs/dbraw/zinc/32/03/61/259320361.db2.gz VBWZCBXFDQTDRU-ZDUSSCGKSA-N 1 2 228.295 2.513 40 0 BFABLO CC[C@@H](O)c1c[nH+]c(N(CC)CC)c(C)c1 ZINC000072222225 259320031 /nfs/dbraw/zinc/32/00/31/259320031.db2.gz SEEKYTXUNHVKLY-GFCCVEGCSA-N 1 2 222.332 2.680 40 0 BFABLO CC(C)Nc1ccc([C@H](O)c2ccccc2)c[nH+]1 ZINC000072225067 259321998 /nfs/dbraw/zinc/32/19/98/259321998.db2.gz MICQTBGSFRUMGR-OAHLLOKOSA-N 1 2 242.322 2.984 40 0 BFABLO CC(C)Nc1ccc([C@@H](O)c2ccccc2)c[nH+]1 ZINC000072225068 259322206 /nfs/dbraw/zinc/32/22/06/259322206.db2.gz MICQTBGSFRUMGR-HNNXBMFYSA-N 1 2 242.322 2.984 40 0 BFABLO CSc1nc(Nc2cccc(C)c2)cc(N)[nH+]1 ZINC000049467347 343598830 /nfs/dbraw/zinc/59/88/30/343598830.db2.gz UKJZFQNCFANXFP-UHFFFAOYSA-N 1 2 246.339 2.833 40 0 BFABLO CSc1nc(N)cc(Nc2cccc(C)c2)[nH+]1 ZINC000049467347 343598833 /nfs/dbraw/zinc/59/88/33/343598833.db2.gz UKJZFQNCFANXFP-UHFFFAOYSA-N 1 2 246.339 2.833 40 0 BFABLO Nc1ccc([NH2+]Cc2ccc(F)cc2)cc1N ZINC000022059385 358434146 /nfs/dbraw/zinc/43/41/46/358434146.db2.gz IOYLGISQRDBPQT-UHFFFAOYSA-N 1 2 231.274 2.602 40 0 in-vitro BFABLO CCCCc1c(N)nc(N)[nH+]c1-c1ccccc1 ZINC000013283463 169018165 /nfs/dbraw/zinc/01/81/65/169018165.db2.gz RXYSBYHAPFSHDI-UHFFFAOYSA-N 1 2 242.326 2.651 40 0 BFABLO C[C@@H](NC1=[NH+]CCO1)c1cccc2ccccc21 ZINC000001852655 383939236 /nfs/dbraw/zinc/93/92/36/383939236.db2.gz SCRJZRRUFDMNKH-LLVKDONJSA-N 1 2 240.306 2.877 40 0 BFABLO CCNc1ccc([C@@H]2CCCCN2C(C)=O)c[nH+]1 ZINC000072213108 385078149 /nfs/dbraw/zinc/07/81/49/385078149.db2.gz ZWPZXNINUIBIDN-ZDUSSCGKSA-N 1 2 247.342 2.587 40 0 BFABLO Cc1cc([C@H](C)O)c[nH+]c1N1CCCCCC1 ZINC000072222485 385111378 /nfs/dbraw/zinc/11/13/78/385111378.db2.gz YKVIFGFYCIGPTO-LBPRGKRZSA-N 1 2 234.343 2.824 40 0 BFABLO CCC(=O)c1c[nH+]c(N2CCCC2)cc1C ZINC000072223471 385113301 /nfs/dbraw/zinc/11/33/01/385113301.db2.gz WRRSOHNISHZXBS-UHFFFAOYSA-N 1 2 218.300 2.583 40 0 BFABLO CCC(=O)c1ccc(N2CCCCC2)[nH+]c1C ZINC000072224542 385117921 /nfs/dbraw/zinc/11/79/21/385117921.db2.gz BOLSRKOHBLBXGX-UHFFFAOYSA-N 1 2 232.327 2.973 40 0 BFABLO CCCCCNC(=S)Nc1cc[nH+]cc1 ZINC000225178600 386174697 /nfs/dbraw/zinc/17/46/97/386174697.db2.gz CWBUKGCWBAZFIC-UHFFFAOYSA-N 1 2 223.345 2.558 40 0 BFABLO Sc1ccc(C[NH+]2CCSCC2)cc1 ZINC000095738730 386543163 /nfs/dbraw/zinc/54/31/63/386543163.db2.gz JVTOCFVRQBBBIP-UHFFFAOYSA-N 1 2 225.382 2.524 40 0 BFABLO CCNc1[nH+]cnc2c1cnn2C1CCCCC1 ZINC000001679219 170177913 /nfs/dbraw/zinc/17/79/13/170177913.db2.gz URMADHLLGFFHPT-UHFFFAOYSA-N 1 2 245.330 2.763 40 0 BFABLO CCOC(=[NH2+])Cc1ccc(C)c(OC)c1 ZINC000039105621 170179878 /nfs/dbraw/zinc/17/98/78/170179878.db2.gz MNSPBUIFXLDFJM-UHFFFAOYSA-N 1 2 207.273 2.560 40 0 BFABLO CCOC(=[NH2+])CC(=O)Nc1ccccc1CC ZINC000102968328 170179995 /nfs/dbraw/zinc/17/99/95/170179995.db2.gz VCOMXDRSGCKXES-UHFFFAOYSA-N 1 2 234.299 2.591 40 0 BFABLO CC[C@@H]1CSC2=[NH+][C@H](c3ccccn3)[C@@H](C)N21 ZINC000222639649 171114072 /nfs/dbraw/zinc/11/40/72/171114072.db2.gz RYDGTFKDYRMSGL-FOGDFJRCSA-N 1 2 247.367 2.708 40 0 BFABLO COc1ccc2c(c1)[nH+]c1n2[C@H](C)CCC1 ZINC000226251644 175219615 /nfs/dbraw/zinc/21/96/15/175219615.db2.gz XFOKWBXYSISEHB-SECBINFHSA-N 1 2 216.284 2.942 40 0 BFABLO COc1ccc2c(c1)[nH+]c1n2CC[C@@H](C)C1 ZINC000226251441 175220121 /nfs/dbraw/zinc/22/01/21/175220121.db2.gz CTCRJJMLNANMNQ-SECBINFHSA-N 1 2 216.284 2.627 40 0 BFABLO COc1ccc2c(c1)[nH]c1c2CC[N@H+](C)[C@@H]1C ZINC000002539688 175223680 /nfs/dbraw/zinc/22/36/80/175223680.db2.gz XESCOJFEJCDSFL-SECBINFHSA-N 1 2 230.311 2.725 40 0 BFABLO COc1ccc2c(c1)[nH]c1c2CC[N@@H+](C)[C@@H]1C ZINC000002539688 175223681 /nfs/dbraw/zinc/22/36/81/175223681.db2.gz XESCOJFEJCDSFL-SECBINFHSA-N 1 2 230.311 2.725 40 0 BFABLO Fc1cc(Br)ccc1-c1[nH]cc[nH+]1 ZINC000146531231 487845274 /nfs/dbraw/zinc/84/52/74/487845274.db2.gz ZYWRRIPTOCHRSM-UHFFFAOYSA-N 1 2 241.063 2.978 40 0 BFABLO Cc1nnsc1C[N@@H+]1Cc2ccccc2[C@@H]1C ZINC000566302126 326031373 /nfs/dbraw/zinc/03/13/73/326031373.db2.gz SHRNQZAAOAVRTJ-JTQLQIEISA-N 1 2 245.351 2.923 40 0 BFABLO Cc1nnsc1C[N@H+]1Cc2ccccc2[C@@H]1C ZINC000566302126 326031374 /nfs/dbraw/zinc/03/13/74/326031374.db2.gz SHRNQZAAOAVRTJ-JTQLQIEISA-N 1 2 245.351 2.923 40 0 BFABLO Cc1cc(CNC(=O)OC(C)(C)C)cc(C)[nH+]1 ZINC000072206899 488059341 /nfs/dbraw/zinc/05/93/41/488059341.db2.gz JUFUXUHDYOLSIZ-UHFFFAOYSA-N 1 2 236.315 2.723 40 0 BFABLO