smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(CN2CCC[C@H](O)C2)ccc1Cl ZINC000038539670 177993896 /nfs/dbraw/zinc/99/38/96/177993896.db2.gz KPCGNKICSKGVNO-LBPRGKRZSA-N 0 1 239.746 2.605 40 0 BFABMN OC1=CSc2ccccc2-n2cccc21 ZINC000001585392 342704555 /nfs/dbraw/zinc/70/45/55/342704555.db2.gz WRMQVQBFXFIZIY-UHFFFAOYSA-N 0 1 215.277 2.766 40 0 in-vivo BFABMN CCCC[C@H](CC)COC(=O)C=C(C)O ZINC000002046102 342715344 /nfs/dbraw/zinc/71/53/44/342715344.db2.gz QAUIAXORENGBSN-NSHDSACASA-N 0 1 214.305 2.725 40 0 BFABMN O=C1C[C@@H](c2ccc(Cl)cc2)Cc2[nH]ncc21 ZINC000010156784 342834466 /nfs/dbraw/zinc/83/44/66/342834466.db2.gz HUWOFRGMDSDKAZ-VIFPVBQESA-N 0 1 246.697 2.976 40 0 BFABMN Cc1[nH+]c(NCc2ccccc2)ccc1C(=O)[O-] ZINC000072224405 259322026 /nfs/dbraw/zinc/32/20/26/259322026.db2.gz FSAWLKYJVMPDIN-UHFFFAOYSA-N 0 1 242.278 2.700 40 0 BFABMN O=C([O-])[C@H]1CCCCC[N@H+]1Cc1ccccc1 ZINC000080991738 259323493 /nfs/dbraw/zinc/32/34/93/259323493.db2.gz GRUPWODJNNRENK-CYBMUJFWSA-N 0 1 233.311 2.516 40 0 BFABMN CC1=CO[C@](C)([C@H]2NC(C)(C)C[C@@H](C)[NH2+]2)CC1 ZINC000019325712 187251747 /nfs/dbraw/zinc/25/17/47/187251747.db2.gz OCRUJCNPOFTYIS-BZPMIXESSA-N 0 1 238.375 2.535 40 0 BFABMN CC(C)[N@@H+](CC(=O)[O-])Cc1ccccc1Cl ZINC000032099981 343290514 /nfs/dbraw/zinc/29/05/14/343290514.db2.gz BUKYRABPKUDBPC-UHFFFAOYSA-N 0 1 241.718 2.635 40 0 BFABMN CC(C)[N@@H+](CC(=O)[O-])Cc1cccc(Cl)c1 ZINC000032099983 343291623 /nfs/dbraw/zinc/29/16/23/343291623.db2.gz PKBLAIBVWBNEQR-UHFFFAOYSA-N 0 1 241.718 2.635 40 0 BFABMN CC(O)=C1C[C@H](c2ccc(Cl)cc2)OC1=O ZINC000057529504 187272799 /nfs/dbraw/zinc/27/27/99/187272799.db2.gz GFSYYCBTKYIXJP-WDEREUQCSA-N 0 1 238.670 2.533 40 0 BFABMN FC(F)Sc1ccc2nc[nH]c2c1 ZINC000604221596 346288958 /nfs/dbraw/zinc/28/89/58/346288958.db2.gz LGDHGILMBVCDFP-UHFFFAOYSA-N 0 1 200.213 2.878 40 0 BFABMN CC(C)n1c2ccc(Cl)cc2nc1CN ZINC000037440626 348584901 /nfs/dbraw/zinc/58/49/01/348584901.db2.gz BBOFUDLVKVVIEZ-UHFFFAOYSA-N 0 1 223.707 2.729 40 0 BFABMN Fc1cccc(-c2n[nH]c(-c3ccccn3)n2)c1 ZINC000040164160 350358244 /nfs/dbraw/zinc/35/82/44/350358244.db2.gz KNQJONVYQWSBCX-UHFFFAOYSA-N 0 1 240.241 2.673 40 0 BFABMN CC(C)Cn1cc(CNCc2cccs2)cn1 ZINC000256053169 188020417 /nfs/dbraw/zinc/02/04/17/188020417.db2.gz QIQHHBZIXVIZBJ-UHFFFAOYSA-N 0 1 249.383 2.890 40 0 BFABMN Cc1ccc2n[nH]cc2c1Br ZINC000329010307 188052091 /nfs/dbraw/zinc/05/20/91/188052091.db2.gz MAURHKRLTRZEQE-SSDOTTSWSA-N 0 1 211.062 2.943 40 0 BFABMN CC(C)[NH+](c1ccc(N)cc1C(=O)[O-])C(C)C ZINC000216852271 188233339 /nfs/dbraw/zinc/23/33/39/188233339.db2.gz QPCDTRJTQSTXQQ-UHFFFAOYSA-N 0 1 236.315 2.590 40 0 BFABMN O=C1Nc2ccc(F)cc2C(=O)C1CC1CC1 ZINC000685936995 538758784 /nfs/dbraw/zinc/75/87/84/538758784.db2.gz HIBAGAYDEGNMNF-UHFFFAOYSA-N 0 1 233.242 2.738 40 0 BFABMN O=c1cc(-c2ccccc2Br)[nH]o1 ZINC000071976567 183256408 /nfs/dbraw/zinc/25/64/08/183256408.db2.gz GPWRZVYQTJPUOQ-UHFFFAOYSA-N 0 1 240.056 2.810 40 0 BFABMN S=C(NC1CC1)SCc1ccco1 ZINC000002806325 183311489 /nfs/dbraw/zinc/31/14/89/183311489.db2.gz QFCZWADENLJOQV-UHFFFAOYSA-N 0 1 213.327 2.550 40 0 BFABMN NCc1ccc(-c2ccc(F)cc2F)o1 ZINC000034975318 384008712 /nfs/dbraw/zinc/00/87/12/384008712.db2.gz FPJVNGNOFGNKLE-UHFFFAOYSA-N 0 1 209.195 2.684 40 0 BFABMN CC[C@@H](CO)NCc1c(Cl)cccc1Cl ZINC000005907660 384136504 /nfs/dbraw/zinc/13/65/04/384136504.db2.gz RJYJPPJXDIFVOH-QMMMGPOBSA-N 0 1 248.153 2.854 40 0 BFABMN CC(C)[N@@H+](CC(=O)[O-])[C@@H](C)c1ccc(F)cc1 ZINC000079421352 384144261 /nfs/dbraw/zinc/14/42/61/384144261.db2.gz XUNCWICKWOIFFU-JTQLQIEISA-N 0 1 239.290 2.682 40 0 BFABMN c1sc2ccccc2c1[C@@H]1COCCN1 ZINC000095692958 384388437 /nfs/dbraw/zinc/38/84/37/384388437.db2.gz AJYLQTJENHZIBP-NSHDSACASA-N 0 1 219.309 2.562 40 0 BFABMN Cc1cc(-c2ncc(C(F)(F)F)[nH]2)ccn1 ZINC000098175438 384599665 /nfs/dbraw/zinc/59/96/65/384599665.db2.gz YDDPHOZGUKCKTI-UHFFFAOYSA-N 0 1 227.189 2.799 40 0 BFABMN C[C@@H](NCc1ccccn1)c1ccccc1N ZINC000095097487 385429244 /nfs/dbraw/zinc/42/92/44/385429244.db2.gz ANHSSVFECPRFHA-LLVKDONJSA-N 0 1 227.311 2.515 40 0 BFABMN CCCn1nccc1CNCc1ccc(F)cc1 ZINC000159967637 387852948 /nfs/dbraw/zinc/85/29/48/387852948.db2.gz UQEIPTOXLKQVNO-UHFFFAOYSA-N 0 1 247.317 2.722 40 0 BFABMN COc1ccc(-n2[nH]c(C(C)C)cc2=O)cc1 ZINC000102003759 175044733 /nfs/dbraw/zinc/04/47/33/175044733.db2.gz QWEQGVLDHQIHOJ-UHFFFAOYSA-N 0 1 232.283 2.710 40 0 BFABMN C[C@H]1C[C@@H]2CCN(Cc3ccc(F)cc3)C[C@H]2O1 ZINC000096062532 177352341 /nfs/dbraw/zinc/35/23/41/177352341.db2.gz QHVXBTOEZWYYLX-CORIIIEPSA-N 0 1 249.329 2.825 40 0 BFABMN Cc1c(F)cccc1-c1ccc(CN)o1 ZINC000043321733 177607210 /nfs/dbraw/zinc/60/72/10/177607210.db2.gz YDXQPYQYJRMUCZ-UHFFFAOYSA-N 0 1 205.232 2.853 40 0 BFABMN CCOC(=O)c1[nH]c(-c2cccc(F)c2)nc1C ZINC000035320789 521595676 /nfs/dbraw/zinc/59/56/76/521595676.db2.gz VXRRWVSOXFYGEW-UHFFFAOYSA-N 0 1 248.257 2.701 40 0 BFABMN Cc1cc([C@@H]2CCC[N@H+]2CC(=O)[O-])sc1C ZINC000012397329 178240852 /nfs/dbraw/zinc/24/08/52/178240852.db2.gz GIRXFCBLYSHLDE-JTQLQIEISA-N 0 1 239.340 2.586 40 0 BFABMN CCSc1ccc([C@H]2CCCN2C)cn1 ZINC000072217107 259317964 /nfs/dbraw/zinc/31/79/64/259317964.db2.gz DSJLMKGUDSTHKA-LLVKDONJSA-N 0 1 222.357 2.960 40 0 BFABMN CCN(c1ccccc1)c1ncnc2[nH]cnc21 ZINC000008581245 342800837 /nfs/dbraw/zinc/80/08/37/342800837.db2.gz ONSHRLMVKPIUCV-UHFFFAOYSA-N 0 1 239.282 2.511 40 0 BFABMN CC(C)(C)OC(=O)Nc1ccc2nc[nH]c2c1 ZINC000008699976 342802609 /nfs/dbraw/zinc/80/26/09/342802609.db2.gz IBUAABBZOJRHDZ-UHFFFAOYSA-N 0 1 233.271 2.910 40 0 BFABMN CC[C@@H](C(=O)c1cccs1)N1CCCC1 ZINC000097758825 342838094 /nfs/dbraw/zinc/83/80/94/342838094.db2.gz NGVNNJYFJYTCCO-JTQLQIEISA-N 0 1 223.341 2.805 40 0 in-vitro BFABMN N[C@H](c1ccc(Cl)cc1)c1ccccn1 ZINC000011737312 342842931 /nfs/dbraw/zinc/84/29/31/342842931.db2.gz VUJAPENWAJMJON-GFCCVEGCSA-N 0 1 218.687 2.783 40 0 BFABMN Cc1n[nH]c2c1[C@@H](c1ccccc1)C[C@@](C)(O)C2 ZINC000039699200 343392264 /nfs/dbraw/zinc/39/22/64/343392264.db2.gz JWURESHMKSCKFL-BPLDGKMQSA-N 0 1 242.322 2.762 40 0 BFABMN Cc1ccc(C[N@H+]2CCC[C@@H](C(=O)[O-])C2)cc1C ZINC000038539649 348703475 /nfs/dbraw/zinc/70/34/75/348703475.db2.gz SBKDHDUKYFHGNR-CQSZACIVSA-N 0 1 247.338 2.600 40 0 BFABMN c1csc(-c2nc(-c3ccncc3)n[nH]2)c1 ZINC000038953302 350324027 /nfs/dbraw/zinc/32/40/27/350324027.db2.gz QEMMQLPRQLQCHA-UHFFFAOYSA-N 0 1 228.280 2.595 40 0 BFABMN CCc1c(=O)c2c(O)cccc2[nH]c1C1CC1 ZINC000685938378 538765152 /nfs/dbraw/zinc/76/51/52/538765152.db2.gz KOOBYYNMRIXSKR-UHFFFAOYSA-N 0 1 229.279 2.674 40 0 BFABMN c1c2cccnc2oc1CN1C[C@@H]2C[C@H]1CS2 ZINC000459754400 203357038 /nfs/dbraw/zinc/35/70/38/203357038.db2.gz DEZJVXJBOHITEU-JQWIXIFHSA-N 0 1 246.335 2.518 40 0 BFABMN O=C([O-])CC[N@H+]1CCC[C@H]1C1CCCCC1 ZINC000012398699 182444244 /nfs/dbraw/zinc/44/42/44/182444244.db2.gz CTWXGRFRBITCLO-LBPRGKRZSA-N 0 1 225.332 2.506 40 0 BFABMN O=C([O-])CC[N@H+]1CCC[C@@H]1C1CCCCC1 ZINC000012398697 182444648 /nfs/dbraw/zinc/44/46/48/182444648.db2.gz CTWXGRFRBITCLO-GFCCVEGCSA-N 0 1 225.332 2.506 40 0 BFABMN OCCSc1ccc(O)c(Cl)c1Cl ZINC000022124738 183089712 /nfs/dbraw/zinc/08/97/12/183089712.db2.gz DCJIPRSVZKIJCW-UHFFFAOYSA-N 0 1 239.123 2.783 40 0 BFABMN CCCCn1c2ccc(Cl)cc2nc1CN ZINC000064874479 169034134 /nfs/dbraw/zinc/03/41/34/169034134.db2.gz CGRRIVOCPADMKM-UHFFFAOYSA-N 0 1 237.734 2.949 40 0 BFABMN c1cc([C@H]2CCCN2Cc2ccccc2)n[nH]1 ZINC000072381194 183399160 /nfs/dbraw/zinc/39/91/60/183399160.db2.gz YKURERBCNYSERC-CQSZACIVSA-N 0 1 227.311 2.747 40 0 BFABMN CC(O)=CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000002001325 383944086 /nfs/dbraw/zinc/94/40/86/383944086.db2.gz QSVQIPXQOCAWHP-KGYLQXTDSA-N 0 1 240.343 2.970 40 0 BFABMN CC(C)(C)N1CCO[C@@H](COc2ccccc2)C1 ZINC000014982336 384411191 /nfs/dbraw/zinc/41/11/91/384411191.db2.gz VHPLFQLDULGLNL-CQSZACIVSA-N 0 1 249.354 2.565 40 0 BFABMN Cc1cc(C(F)(F)F)nc([C@H]2CCCCN2)n1 ZINC000019686180 384531881 /nfs/dbraw/zinc/53/18/81/384531881.db2.gz YKIXMXKBFYOTNG-MRVPVSSYSA-N 0 1 245.248 2.618 40 0 BFABMN CCC[N@H+]1CCCC[C@@H]1c1ccc(N)nc1 ZINC000072212378 385075039 /nfs/dbraw/zinc/07/50/39/385075039.db2.gz ZALWXEXEMMPSQM-GFCCVEGCSA-N 0 1 219.332 2.601 40 0 BFABMN C[C@H](NCc1ccccn1)c1ccccc1N ZINC000095097486 385428783 /nfs/dbraw/zinc/42/87/83/385428783.db2.gz ANHSSVFECPRFHA-NSHDSACASA-N 0 1 227.311 2.515 40 0 BFABMN NCc1cc(-c2ccc3c(c2)CCCC3)on1 ZINC000020270361 385669833 /nfs/dbraw/zinc/66/98/33/385669833.db2.gz AJAWSWNFDMUSLT-UHFFFAOYSA-N 0 1 228.295 2.679 40 0 BFABMN O=C(C1CCCCC1=O)C(F)(F)C(F)(F)F ZINC000100115909 387111411 /nfs/dbraw/zinc/11/14/11/387111411.db2.gz QYRFDYLUCRXGSL-YFKPBYRVSA-N 0 1 244.159 2.512 40 0 BFABMN O=C([C@H]1CCCCC1=O)C(F)(F)C(F)(F)F ZINC000100115909 387111414 /nfs/dbraw/zinc/11/14/14/387111414.db2.gz QYRFDYLUCRXGSL-YFKPBYRVSA-N 0 1 244.159 2.512 40 0 BFABMN O=C([C@H]1CCCCCCC1=O)C(F)(F)F ZINC000102895935 387356426 /nfs/dbraw/zinc/35/64/26/387356426.db2.gz ZAVJTSLIGAGALR-ZETCQYMHSA-N 0 1 222.206 2.657 40 0 BFABMN O=C(C1CCCCCCC1=O)C(F)(F)F ZINC000102895935 387356429 /nfs/dbraw/zinc/35/64/29/387356429.db2.gz ZAVJTSLIGAGALR-ZETCQYMHSA-N 0 1 222.206 2.657 40 0 BFABMN CCCn1cc(CNCc2cccc(F)c2)cn1 ZINC000116912929 387852385 /nfs/dbraw/zinc/85/23/85/387852385.db2.gz ZUCUOHDTGCYVEC-UHFFFAOYSA-N 0 1 247.317 2.722 40 0 BFABMN CC(C)n1cc(CNCc2ccc(F)cc2)cn1 ZINC000226237403 387856972 /nfs/dbraw/zinc/85/69/72/387856972.db2.gz JEHSCCCNGBMOEW-UHFFFAOYSA-N 0 1 247.317 2.893 40 0 BFABMN S=c1nc(-c2cccc(Cl)c2)[nH]o1 ZINC000061881125 388646512 /nfs/dbraw/zinc/64/65/12/388646512.db2.gz HGLQSZTUXFXFTN-UHFFFAOYSA-N 0 1 212.661 2.679 40 0 BFABMN CC(C)c1cc(CNCc2cccs2)n(C)n1 ZINC000256052549 167572091 /nfs/dbraw/zinc/57/20/91/167572091.db2.gz NTWUHTJQFJYWBT-UHFFFAOYSA-N 0 1 249.383 2.895 40 0 BFABMN CCOC(=O)c1[nH]c(-c2ccc(C)cc2)nc1C ZINC000035320777 170305826 /nfs/dbraw/zinc/30/58/26/170305826.db2.gz JPZMORQMLXMOSQ-UHFFFAOYSA-N 0 1 244.294 2.870 40 0 BFABMN COc1ccc(-c2nc(NN)sc2C)c(C)c1 ZINC000085397345 175039943 /nfs/dbraw/zinc/03/99/43/175039943.db2.gz PHQJRHVPFZFZAH-UHFFFAOYSA-N 0 1 249.339 2.721 40 0 BFABMN C[C@H]1CCC[N@H+]([C@@](C)(C(=O)[O-])c2ccccc2)C1 ZINC000116846884 324185543 /nfs/dbraw/zinc/18/55/43/324185543.db2.gz YKRHXZCFHDLDLJ-SWLSCSKDSA-N 0 1 247.338 2.718 40 0 BFABMN Cc1cc(F)ccc1-c1ccc(CN)o1 ZINC000036929579 178080885 /nfs/dbraw/zinc/08/08/85/178080885.db2.gz IVQBOXRKZYJLKN-UHFFFAOYSA-N 0 1 205.232 2.853 40 0 BFABMN CC(C)c1cc(=O)n(-c2ccc(F)cc2)[nH]1 ZINC000100407051 398249500 /nfs/dbraw/zinc/24/95/00/398249500.db2.gz HTMDQMJAXZADTL-UHFFFAOYSA-N 0 1 220.247 2.574 40 0 BFABMN Cc1cc(Cl)ncc1[C@@H]1CCCN1C ZINC000072217825 259317878 /nfs/dbraw/zinc/31/78/78/259317878.db2.gz XMEROKHPRHKWAH-JTQLQIEISA-N 0 1 210.708 2.810 40 0 BFABMN CC[N@H+]1CCC[C@](C(=O)[O-])(c2ccccc2)CC1 ZINC000005698957 342768421 /nfs/dbraw/zinc/76/84/21/342768421.db2.gz SMWPYIOYAPXLAH-OAHLLOKOSA-N 0 1 247.338 2.515 40 0 BFABMN O=C([O-])[C@@H]1CCCCC[N@H+]1Cc1ccccc1 ZINC000080991739 259323393 /nfs/dbraw/zinc/32/33/93/259323393.db2.gz GRUPWODJNNRENK-ZDUSSCGKSA-N 0 1 233.311 2.516 40 0 BFABMN Cc1oc(-c2ccccc2Cl)nc1CN ZINC000039320607 343389029 /nfs/dbraw/zinc/38/90/29/343389029.db2.gz FPPFRVKQLHBHFD-UHFFFAOYSA-N 0 1 222.675 2.762 40 0 BFABMN Clc1nccc2nc(-c3ccccn3)[nH]c21 ZINC000096311649 343668161 /nfs/dbraw/zinc/66/81/61/343668161.db2.gz SPLATRNHIXOEAT-UHFFFAOYSA-N 0 1 230.658 2.673 40 0 BFABMN Clc1nccc2[nH]c(-c3ccncc3)nc21 ZINC000096311651 343668175 /nfs/dbraw/zinc/66/81/75/343668175.db2.gz NNZBSYNWJRYNRX-UHFFFAOYSA-N 0 1 230.658 2.673 40 0 BFABMN Fc1ccc(-c2nc3ccnc(Cl)c3[nH]2)nc1 ZINC000096311654 343668348 /nfs/dbraw/zinc/66/83/48/343668348.db2.gz YVZLRTLCLBLHTE-UHFFFAOYSA-N 0 1 248.648 2.812 40 0 BFABMN Cc1cccc(C[N@H+]2CCC[C@@H](C(=O)[O-])C2)c1C ZINC000003750148 179074211 /nfs/dbraw/zinc/07/42/11/179074211.db2.gz IGOSXSUTEATQTM-CQSZACIVSA-N 0 1 247.338 2.600 40 0 BFABMN CCN1CCC2(CC1)CC(=O)c1ccccc1O2 ZINC000164720445 346620394 /nfs/dbraw/zinc/62/03/94/346620394.db2.gz YJYNWVIXHPMRJJ-UHFFFAOYSA-N 0 1 245.322 2.506 40 0 BFABMN O=C1CSC(Nc2ccc(F)c(Cl)c2)=N1 ZINC000005375584 346614862 /nfs/dbraw/zinc/61/48/62/346614862.db2.gz SMXMGJDHQCLPRR-UHFFFAOYSA-N 0 1 244.678 2.520 40 0 BFABMN CSc1nc(-c2ccc(C)cc2)n[nH]1 ZINC000005868113 346629703 /nfs/dbraw/zinc/62/97/03/346629703.db2.gz AOJOSFQNWOYHKX-UHFFFAOYSA-N 0 1 205.286 2.502 40 0 BFABMN CCc1nnc(SCc2ccccc2F)[nH]1 ZINC000022542898 347601431 /nfs/dbraw/zinc/60/14/31/347601431.db2.gz NJIWBXMIUZHOSV-UHFFFAOYSA-N 0 1 237.303 2.799 40 0 BFABMN CCc1n[nH]c(SCc2ccccc2F)n1 ZINC000022542898 347601436 /nfs/dbraw/zinc/60/14/36/347601436.db2.gz NJIWBXMIUZHOSV-UHFFFAOYSA-N 0 1 237.303 2.799 40 0 BFABMN Cc1cc(CN2CCC(O)CC2)ccc1Cl ZINC000038539666 348703249 /nfs/dbraw/zinc/70/32/49/348703249.db2.gz XHGZSTORICAZGW-UHFFFAOYSA-N 0 1 239.746 2.605 40 0 BFABMN Cc1cccc(-c2n[nH]c(-c3ccncc3)n2)c1 ZINC000040169605 350357853 /nfs/dbraw/zinc/35/78/53/350357853.db2.gz WMIHWPDDRQLYGK-UHFFFAOYSA-N 0 1 236.278 2.842 40 0 BFABMN Cc1cccc(-c2nc(-c3ccncc3)n[nH]2)c1 ZINC000040169605 350357857 /nfs/dbraw/zinc/35/78/57/350357857.db2.gz WMIHWPDDRQLYGK-UHFFFAOYSA-N 0 1 236.278 2.842 40 0 BFABMN Fc1ccccc1CNCc1ccncc1 ZINC000008435776 181013469 /nfs/dbraw/zinc/01/34/69/181013469.db2.gz HQHGGSMRWFNBHK-UHFFFAOYSA-N 0 1 216.259 2.511 40 0 BFABMN OC[C@H](c1ccc(Cl)cc1)N1CCCCC1 ZINC000003636301 183145533 /nfs/dbraw/zinc/14/55/33/183145533.db2.gz IGVHAXNDDSSBHC-CYBMUJFWSA-N 0 1 239.746 2.859 40 0 BFABMN c1cc([C@@H]2CCCN2Cc2ccccc2)n[nH]1 ZINC000072381195 183399749 /nfs/dbraw/zinc/39/97/49/183399749.db2.gz YKURERBCNYSERC-AWEZNQCLSA-N 0 1 227.311 2.747 40 0 BFABMN CCN1CCC[C@@H]1c1cccnc1Cl ZINC000072211490 385071413 /nfs/dbraw/zinc/07/14/13/385071413.db2.gz OCBINOITUZXCET-SNVBAGLBSA-N 0 1 210.708 2.892 40 0 BFABMN CCC[N@H+]1CCC[C@H]1c1cccnc1NC ZINC000072212538 385074524 /nfs/dbraw/zinc/07/45/24/385074524.db2.gz XKIBPOPCTHPNDR-LBPRGKRZSA-N 0 1 219.332 2.670 40 0 BFABMN CC(C)[N@H+]1CCCC[C@@H]1c1ccc(N)nc1 ZINC000072212380 385074873 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384432160 /nfs/dbraw/zinc/43/21/60/384432160.db2.gz CJZJZMPSCXUDFD-SGMGOOAPSA-N 0 1 235.327 2.587 40 0 BFABMN Clc1nccc2[nH]c(-c3ccc[nH]3)nc21 ZINC000096311638 384880417 /nfs/dbraw/zinc/88/04/17/384880417.db2.gz MWGYQGMZNNSONE-UHFFFAOYSA-N 0 1 218.647 2.606 40 0 BFABMN CC(C)n1nccc1CNCc1ccc(F)cc1 ZINC000256051666 384867776 /nfs/dbraw/zinc/86/77/76/384867776.db2.gz KCAWTAJNKWPULC-UHFFFAOYSA-N 0 1 247.317 2.893 40 0 BFABMN C[N@H+]1CCC[C@@H]1c1cccnc1NC1CCC1 ZINC000072213883 385084053 /nfs/dbraw/zinc/08/40/53/385084053.db2.gz KKYLGXFWYHVLQD-CYBMUJFWSA-N 0 1 231.343 2.813 40 0 BFABMN O=C1CCC2(CN(Cc3ccccc3)C2)CC1 ZINC000059979250 385062910 /nfs/dbraw/zinc/06/29/10/385062910.db2.gz KUMXHNZWUYDLSK-UHFFFAOYSA-N 0 1 229.323 2.632 40 0 BFABMN CC(C)Oc1ncccc1[C@H]1CCCN1C ZINC000072211945 385074311 /nfs/dbraw/zinc/07/43/11/385074311.db2.gz AGMDFSUSQUEWOC-GFCCVEGCSA-N 0 1 220.316 2.636 40 0 BFABMN CC(C)Oc1ncccc1[C@@H]1CCCN1C ZINC000072211944 385076286 /nfs/dbraw/zinc/07/62/86/385076286.db2.gz 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CC(C)c1nc(CCNc2cccc(F)c2)n[nH]1 ZINC000062719122 385731654 /nfs/dbraw/zinc/73/16/54/385731654.db2.gz PNLVVSWACNODFC-UHFFFAOYSA-N 0 1 248.305 2.722 40 0 BFABMN Cc1sc2[nH]c(=S)n(C)c(=O)c2c1C ZINC000238937424 386539175 /nfs/dbraw/zinc/53/91/75/386539175.db2.gz VGDYYYDMLKBWSD-UHFFFAOYSA-N 0 1 226.326 2.687 40 0 BFABMN CC(C)n1nccc1CNCc1cccc(F)c1 ZINC000256054386 387862738 /nfs/dbraw/zinc/86/27/38/387862738.db2.gz WBDODICECUHSSN-UHFFFAOYSA-N 0 1 247.317 2.893 40 0 BFABMN Clc1nc2ccccc2c2nc[nH]c21 ZINC000080602747 388670827 /nfs/dbraw/zinc/67/08/27/388670827.db2.gz SHKUAAUCZDOPDI-UHFFFAOYSA-N 0 1 203.632 2.765 40 0 BFABMN CC(C)c1nnc(CCNc2ccc(F)cc2)[nH]1 ZINC000062718994 388656150 /nfs/dbraw/zinc/65/61/50/388656150.db2.gz CUYHSHWOGVRDLM-UHFFFAOYSA-N 0 1 248.305 2.722 40 0 BFABMN CC(C)c1nc(CCNc2ccc(F)cc2)n[nH]1 ZINC000062718994 388656154 /nfs/dbraw/zinc/65/61/54/388656154.db2.gz CUYHSHWOGVRDLM-UHFFFAOYSA-N 0 1 248.305 2.722 40 0 BFABMN Cc1cc(Br)cc2c[nH]nc21 ZINC000329041239 168092227 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40 0 BFABMN CC(C)(C)c1ccc(-c2nnc(NN)s2)cc1 ZINC000028047686 370819667 /nfs/dbraw/zinc/81/96/67/370819667.db2.gz WRZQCCXHRWPODT-UHFFFAOYSA-N 0 1 248.355 2.788 40 0 BFABMN O=C1CNc2cc(Br)ccc21 ZINC000085210578 183254033 /nfs/dbraw/zinc/25/40/33/183254033.db2.gz QWWXZNUEYOUPMC-UHFFFAOYSA-N 0 1 212.046 2.636 40 0 BFABMN C[N@@H+](CC(=O)[O-])Cc1cc(Cl)ccc1Cl ZINC000076561743 384057460 /nfs/dbraw/zinc/05/74/60/384057460.db2.gz ATCFEBMADOJMFO-UHFFFAOYSA-N 0 1 248.109 2.510 40 0 BFABMN Cc1n[nH]c2c1[C@H](c1ccccc1)C[C@@](C)(O)C2 ZINC000039699198 384119107 /nfs/dbraw/zinc/11/91/07/384119107.db2.gz JWURESHMKSCKFL-NWANDNLSSA-N 0 1 242.322 2.762 40 0 BFABMN CC[C@H](CO)NCc1c(Cl)cccc1Cl ZINC000005908166 384137837 /nfs/dbraw/zinc/13/78/37/384137837.db2.gz RJYJPPJXDIFVOH-MRVPVSSYSA-N 0 1 248.153 2.854 40 0 BFABMN CC(C)(CO)NCc1c(Cl)cccc1Cl ZINC000005817213 384131814 /nfs/dbraw/zinc/13/18/14/384131814.db2.gz OTUPSOAKDUFWMS-UHFFFAOYSA-N 0 1 248.153 2.854 40 0 BFABMN c1ccc([C@@H]2CCCN2Cc2cccnc2)nc1 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385196244 /nfs/dbraw/zinc/19/62/44/385196244.db2.gz OHZBVWWAKOKDFM-UHFFFAOYSA-N 0 1 239.072 2.528 40 0 BFABMN Cc1cc(N2CCCCC2)cc(C)c1N ZINC000106883653 385169609 /nfs/dbraw/zinc/16/96/09/385169609.db2.gz SKQZVAPTPJDAMB-UHFFFAOYSA-N 0 1 204.317 2.876 40 0 BFABMN CCc1ccccc1C[N@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000038539496 385668142 /nfs/dbraw/zinc/66/81/42/385668142.db2.gz AREROMROAJLOSI-AWEZNQCLSA-N 0 1 247.338 2.546 40 0 BFABMN CCCn1cc(CNCc2cccs2)c(C)n1 ZINC000256054446 387862716 /nfs/dbraw/zinc/86/27/16/387862716.db2.gz WHDZTTFODHXOIE-UHFFFAOYSA-N 0 1 249.383 2.953 40 0 BFABMN CC(C)n1nccc1CNCc1cccs1 ZINC000256053773 387863440 /nfs/dbraw/zinc/86/34/40/387863440.db2.gz SUEUDIKZERVSEV-UHFFFAOYSA-N 0 1 235.356 2.815 40 0 BFABMN CC1=C2C(=NCC(C)C)NC=N[C@H]2SC1C ZINC000028616872 168086733 /nfs/dbraw/zinc/08/67/33/168086733.db2.gz RAARFHHCJIEQNK-PWSUYJOCSA-N 0 1 237.372 2.655 40 0 BFABMN CCn1c2cc(Cl)c(Cl)cc2nc1CN ZINC000225294660 172144782 /nfs/dbraw/zinc/14/47/82/172144782.db2.gz 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/nfs/dbraw/zinc/34/56/70/384345670.db2.gz ZRTVCBXYCVALDV-UHFFFAOYSA-N 0 1 200.163 2.890 40 0 BFABMN Nc1ccnc2c1ccn2Cc1ccccc1 ZINC000095936839 384415257 /nfs/dbraw/zinc/41/52/57/384415257.db2.gz QLCPBSXSYOKADV-UHFFFAOYSA-N 0 1 223.279 2.667 40 0 BFABMN c1ncc(CSCc2ccccc2)[nH]1 ZINC000001729608 384449399 /nfs/dbraw/zinc/44/93/99/384449399.db2.gz PJZKANBPYGHUKK-UHFFFAOYSA-N 0 1 204.298 2.843 40 0 BFABMN Cc1nc(-c2ccc(F)cc2)c(N)n1C1CC1 ZINC000100761323 384653006 /nfs/dbraw/zinc/65/30/06/384653006.db2.gz FQWRIRPBZYJMLM-UHFFFAOYSA-N 0 1 231.274 2.915 40 0 BFABMN CC(C)[N@H+]1CCCC[C@@H]1c1cccnc1N ZINC000072212436 385076636 /nfs/dbraw/zinc/07/66/36/385076636.db2.gz WNTJVHJPBNJFES-GFCCVEGCSA-N 0 1 219.332 2.599 40 0 BFABMN CCCn1cc(CNCc2cc(C)oc2C)cn1 ZINC000085395814 385159873 /nfs/dbraw/zinc/15/98/73/385159873.db2.gz IVXKACOJRUSZAA-UHFFFAOYSA-N 0 1 247.342 2.793 40 0 BFABMN CCOc1ccccc1-c1nc(CN)c(C)o1 ZINC000041258726 385312628 /nfs/dbraw/zinc/31/26/28/385312628.db2.gz CGQCDFDTDUFLJU-UHFFFAOYSA-N 0 1 232.283 2.507 40 0 BFABMN CN[C@]1(c2cccc(Cl)c2)CCCCC1=O ZINC000037246801 385634444 /nfs/dbraw/zinc/63/44/44/385634444.db2.gz NDVCZDFFOQKAGV-ZDUSSCGKSA-N 0 1 237.730 2.898 40 0 BFABMN CCc1ccccc1C[N@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000038539486 385668068 /nfs/dbraw/zinc/66/80/68/385668068.db2.gz AREROMROAJLOSI-CQSZACIVSA-N 0 1 247.338 2.546 40 0 BFABMN CSc1nc(=O)c2sc3ncccc3c2[nH]1 ZINC000051951612 387452954 /nfs/dbraw/zinc/45/29/54/387452954.db2.gz CAMDCEVVAUBQHD-UHFFFAOYSA-N 0 1 249.320 2.667 40 0 BFABMN CC(C)Cn1cc(CNCc2ccccc2)cn1 ZINC000256051226 387858563 /nfs/dbraw/zinc/85/85/63/387858563.db2.gz IHKKJPPXFNQADK-UHFFFAOYSA-N 0 1 243.354 2.829 40 0 BFABMN CCCn1nc(C)cc1CNCc1ccccc1 ZINC000256049658 398040730 /nfs/dbraw/zinc/04/07/30/398040730.db2.gz AVCBZFZPTZHUDQ-UHFFFAOYSA-N 0 1 243.354 2.891 40 0 BFABMN CC(C)Nc1cc(C2CC2)nc(NC(C)(C)C)n1 ZINC000328972154 167035503 /nfs/dbraw/zinc/03/55/03/167035503.db2.gz DUKHBQGGLKHFIY-UHFFFAOYSA-N 0 1 248.374 2.807 40 0 BFABMN 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/nfs/dbraw/zinc/09/00/21/345090021.db2.gz GVOJGYGGWAPZRD-UHFFFAOYSA-N 0 1 246.495 2.561 40 0 BFABMN Cc1cccc(Cl)c1CN1CCC(O)CC1 ZINC000038539931 179108413 /nfs/dbraw/zinc/10/84/13/179108413.db2.gz VVQNIVUJGCHSAJ-UHFFFAOYSA-N 0 1 239.746 2.605 40 0 BFABMN c1cc2cc(CNCc3ccccn3)ccc2[nH]1 ZINC000015424221 347113289 /nfs/dbraw/zinc/11/32/89/347113289.db2.gz JCECNYMHAAQCQH-UHFFFAOYSA-N 0 1 237.306 2.853 40 0 BFABMN Cc1nc(-c2cccc(Cl)c2)c(N)n1C ZINC000100761168 179866415 /nfs/dbraw/zinc/86/64/15/179866415.db2.gz WLXRLGOFLOQLLN-UHFFFAOYSA-N 0 1 221.691 2.631 40 0 BFABMN CC(=O)c1c[nH]c(=NC(=O)OC(C)(C)C)s1 ZINC000039123800 188161937 /nfs/dbraw/zinc/16/19/37/188161937.db2.gz CHQNTBULMDSWRL-UHFFFAOYSA-N 0 1 242.300 2.693 40 0 BFABMN Cc1c([O-])[nH]c2cccc(Cl)c2c1=O ZINC000685937384 538761682 /nfs/dbraw/zinc/76/16/82/538761682.db2.gz SAAQRNLDYQWCRD-UHFFFAOYSA-N 0 1 209.632 2.608 40 0 BFABMN CC1C(=O)Nc2cccc(Cl)c2C1=O ZINC000685937384 538761688 /nfs/dbraw/zinc/76/16/88/538761688.db2.gz 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Cc1ccc([C@@H](N)c2ccccn2)c(C)c1 ZINC000011737325 384295057 /nfs/dbraw/zinc/29/50/57/384295057.db2.gz MHZQYRCLDDYGTG-CQSZACIVSA-N 0 1 212.296 2.747 40 0 BFABMN CCOP(=O)(N=c1cccc[nH]1)OCC ZINC000013283161 384354100 /nfs/dbraw/zinc/35/41/00/384354100.db2.gz DISFEXMNXDIZHQ-UHFFFAOYSA-N 0 1 230.204 2.675 40 0 BFABMN COc1ccc(-c2nc(NN)sc2C)cc1C ZINC000004293974 386514058 /nfs/dbraw/zinc/51/40/58/386514058.db2.gz NFPHCURMSKEOTE-UHFFFAOYSA-N 0 1 249.339 2.721 40 0 BFABMN C[C@H]1CCC[N@H+]([C@](C)(C(=O)[O-])c2ccccc2)C1 ZINC000041843361 386778293 /nfs/dbraw/zinc/77/82/93/386778293.db2.gz YKRHXZCFHDLDLJ-WFASDCNBSA-N 0 1 247.338 2.718 40 0 BFABMN CCCn1cc(CNCc2ccc(F)cc2)cn1 ZINC000116911916 387852236 /nfs/dbraw/zinc/85/22/36/387852236.db2.gz KASVBUXCNVORRL-UHFFFAOYSA-N 0 1 247.317 2.722 40 0 BFABMN Cn1cccc1CNCc1ccc(F)s1 ZINC000256050369 387859065 /nfs/dbraw/zinc/85/90/65/387859065.db2.gz DUCFWTPXOFNMBE-UHFFFAOYSA-N 0 1 224.304 2.516 40 0 BFABMN C[C@@H]1CCC[N@H+]([C@](C)(C(=O)[O-])c2ccccc2)C1 ZINC000041843358 398130262 /nfs/dbraw/zinc/13/02/62/398130262.db2.gz YKRHXZCFHDLDLJ-DOMZBBRYSA-N 0 1 247.338 2.718 40 0 BFABMN CCc1nnc(SCc2cccc(F)c2)[nH]1 ZINC000198748321 172001281 /nfs/dbraw/zinc/00/12/81/172001281.db2.gz VCJHNPJJTQZKBB-UHFFFAOYSA-N 0 1 237.303 2.799 40 0 BFABMN CCc1n[nH]c(SCc2cccc(F)c2)n1 ZINC000198748321 172001283 /nfs/dbraw/zinc/00/12/83/172001283.db2.gz VCJHNPJJTQZKBB-UHFFFAOYSA-N 0 1 237.303 2.799 40 0 BFABMN COC(=O)C(N)(CCC(C)C)CCC(C)C ZINC000022114023 173507404 /nfs/dbraw/zinc/50/74/04/173507404.db2.gz QFIKJQVKQBCDGY-UHFFFAOYSA-N 0 1 229.364 2.729 40 0 BFABMN COc1ccc2nc(-c3cscn3)[nH]c2c1 ZINC000077301040 175226921 /nfs/dbraw/zinc/22/69/21/175226921.db2.gz AQQVJVFNODBBKA-UHFFFAOYSA-N 0 1 231.280 2.695 40 0 in-vitro BFABMN C[C@@H]1CC(C)(C)N[C@@H](c2ccccc2)O1 ZINC000001678143 176052765 /nfs/dbraw/zinc/05/27/65/176052765.db2.gz LIYXZGJOUFBNHP-ZYHUDNBSSA-N 0 1 205.301 2.862 40 0 BFABMN C[C@H]1CCC[N@@H+](Cc2cccc(C(=O)[O-])c2)C1 ZINC000008730772 177101786 /nfs/dbraw/zinc/10/17/86/177101786.db2.gz BWUVQNUQEWRMLP-NSHDSACASA-N 0 1 233.311 2.617 40 0 BFABMN C[C@H]1CCCN(Cc2ccc(C=O)cc2F)C1 ZINC000095738672 177102396 /nfs/dbraw/zinc/10/23/96/177102396.db2.gz WWCPNWXQDYXWIN-NSHDSACASA-N 0 1 235.302 2.870 40 0 BFABMN CCN1CCC[C@@H]1c1ccc(Cl)nc1 ZINC000072211442 259317431 /nfs/dbraw/zinc/31/74/31/259317431.db2.gz QVQHNRNGAKKSKS-SNVBAGLBSA-N 0 1 210.708 2.892 40 0 BFABMN COc1ccc(/C(Cl)=N\O)cc1Cl ZINC000144866347 342753487 /nfs/dbraw/zinc/75/34/87/342753487.db2.gz RJPJJPLJYYATMU-DHZHZOJOSA-N 0 1 220.055 2.723 40 0 BFABMN Clc1nccc2[nH]c(-c3cccnc3)nc21 ZINC000096311650 343668151 /nfs/dbraw/zinc/66/81/51/343668151.db2.gz WJHQWFIMPUWRMA-UHFFFAOYSA-N 0 1 230.658 2.673 40 0 BFABMN Cc1ccc([C@@H]2CNC(=S)S2)cc1 ZINC000006487720 178875795 /nfs/dbraw/zinc/87/57/95/178875795.db2.gz GIXAEOZXVGMIGF-VIFPVBQESA-N 0 1 209.339 2.657 40 0 BFABMN Nc1ccc(N2CCCC2)c(-n2cccc2)c1 ZINC000008701169 346679737 /nfs/dbraw/zinc/67/97/37/346679737.db2.gz YOQBRJAWSCZCOC-UHFFFAOYSA-N 0 1 227.311 2.660 40 0 BFABMN CCCc1c(C)[n-]n(-c2ccccc2OC)c1=O ZINC000009939712 346746216 /nfs/dbraw/zinc/74/62/16/346746216.db2.gz CMINAWSRSBUBBE-UHFFFAOYSA-N 0 1 246.310 2.847 40 0 BFABMN CCCc1c(C)[nH]n(-c2ccccc2OC)c1=O ZINC000009939712 346746217 /nfs/dbraw/zinc/74/62/17/346746217.db2.gz CMINAWSRSBUBBE-UHFFFAOYSA-N 0 1 246.310 2.847 40 0 BFABMN O=c1[nH]c2ccccc2c(-c2ccccc2)c1O ZINC000017221159 363053884 /nfs/dbraw/zinc/05/38/84/363053884.db2.gz QSRVMXWVVMILDI-UHFFFAOYSA-N 0 1 237.258 2.901 40 0 biogenic BFABMN CC(C)[C@@H](N)c1nc2ccccc2s1 ZINC000019517930 188107909 /nfs/dbraw/zinc/10/79/09/188107909.db2.gz NBWSEAMUWTUVJB-SNVBAGLBSA-N 0 1 206.314 2.952 40 0 BFABMN Cc1cccc(-c2n[nH]c(-c3cccnc3)n2)c1 ZINC000026507383 363537653 /nfs/dbraw/zinc/53/76/53/363537653.db2.gz RRZXNOKYOAUNOU-UHFFFAOYSA-N 0 1 236.278 2.842 40 0 BFABMN CCC1C(=O)Nc2cccc(Cl)c2C1=O ZINC000685936968 538759033 /nfs/dbraw/zinc/75/90/33/538759033.db2.gz FMPVKWXUXVHSND-UHFFFAOYSA-N 0 1 223.659 2.862 40 0 BFABMN CC[C@H](C(=O)c1ccc(F)cc1)N1CCCC1 ZINC000096032882 371388489 /nfs/dbraw/zinc/38/84/89/371388489.db2.gz BYMOJFLMEMTDDX-CYBMUJFWSA-N 0 1 235.302 2.883 40 0 in-vitro BFABMN Oc1ccc(CNCc2ccc(F)s2)cc1 ZINC000256053632 183270630 /nfs/dbraw/zinc/27/06/30/183270630.db2.gz SEQQYKXUSOGXCF-UHFFFAOYSA-N 0 1 237.299 2.883 40 0 BFABMN Oc1cnc(-c2ccccc2)nc1Cl ZINC000005516897 183305820 /nfs/dbraw/zinc/30/58/20/183305820.db2.gz HWTBCVDOMPMJOO-UHFFFAOYSA-N 0 1 206.632 2.503 40 0 BFABMN S=C1N=C2c3ccccc3C2C(=S)S1 ZINC000005573591 183312261 /nfs/dbraw/zinc/31/22/61/183312261.db2.gz YGOPPQFZAXLXBR-ZETCQYMHSA-N 0 1 235.358 2.932 40 0 BFABMN CSc1ccc([C@@H]2CCCN2C)cn1 ZINC000034617901 383981053 /nfs/dbraw/zinc/98/10/53/383981053.db2.gz ISKHXJIFWZYZAN-JTQLQIEISA-N 0 1 208.330 2.570 40 0 BFABMN CC(C)C[C@@H](C(=O)[O-])[N@@H+](C)Cc1ccccc1 ZINC000003201463 384001687 /nfs/dbraw/zinc/00/16/87/384001687.db2.gz BMANSRYJGUIRIZ-ZDUSSCGKSA-N 0 1 235.327 2.618 40 0 biogenic,in-vitro BFABMN N[C@@H](c1ccccc1)c1cccc(Cl)n1 ZINC000091711176 384016686 /nfs/dbraw/zinc/01/66/86/384016686.db2.gz SRRNHHAXLSFCDI-LBPRGKRZSA-N 0 1 218.687 2.783 40 0 BFABMN Cc1cc(C)c(NC(=O)[C@H]2CCCN2C)c(C)c1 ZINC000004893737 384088810 /nfs/dbraw/zinc/08/88/10/384088810.db2.gz OHFQNJAIZIYKSC-CYBMUJFWSA-N 0 1 246.354 2.645 40 0 BFABMN CC[C@H](c1ccccc1)[N@@H+](CC(=O)[O-])C(C)C ZINC000079421339 384143667 /nfs/dbraw/zinc/14/36/67/384143667.db2.gz IGMQATMCWIJLGP-CYBMUJFWSA-N 0 1 235.327 2.933 40 0 BFABMN Cc1ccc(C(=O)[C@@H](N)Cc2ccccc2)cc1 ZINC000075951843 384348252 /nfs/dbraw/zinc/34/82/52/384348252.db2.gz DWEDFFZYMKPHRS-HNNXBMFYSA-N 0 1 239.318 2.748 40 0 BFABMN CC(=O)c1c(F)ccc(C(F)(F)F)c1O ZINC000097439010 384520622 /nfs/dbraw/zinc/52/06/22/384520622.db2.gz FIFBXXJYSNPPGU-UHFFFAOYSA-N 0 1 222.137 2.753 40 0 BFABMN CNc1ncccc1[C@H]1CCC[N@H+]1C(C)C ZINC000072212535 385074753 /nfs/dbraw/zinc/07/47/53/385074753.db2.gz LGOHFEFREHQSCM-GFCCVEGCSA-N 0 1 219.332 2.669 40 0 BFABMN CC[N@H+]1CCCC[C@H]1c1ccc(NC)nc1 ZINC000072212493 385076589 /nfs/dbraw/zinc/07/65/89/385076589.db2.gz UMLLPUJWWCNBES-LBPRGKRZSA-N 0 1 219.332 2.670 40 0 BFABMN Cc1nc(NCc2ccccc2)ccc1CCO ZINC000072224425 385118774 /nfs/dbraw/zinc/11/87/74/385118774.db2.gz ZRYPYVINDGURBA-UHFFFAOYSA-N 0 1 242.322 2.537 40 0 BFABMN NCc1ccc(-c2c(F)cccc2F)o1 ZINC000036929589 385589935 /nfs/dbraw/zinc/58/99/35/385589935.db2.gz VJYUXMGKZCVYBO-UHFFFAOYSA-N 0 1 209.195 2.684 40 0 BFABMN O=c1[nH]c2ccccc2c(O)c1-c1ccccc1 ZINC000015924493 386895423 /nfs/dbraw/zinc/89/54/23/386895423.db2.gz IPYIJVQAAGLSKC-CYBMUJFWSA-N 0 1 237.258 2.605 40 0 BFABMN Cc1ccc(NCCc2nc(C3CC3)n[nH]2)cc1 ZINC000041161480 387798697 /nfs/dbraw/zinc/79/86/97/387798697.db2.gz FAFUYFWYFOGMJQ-UHFFFAOYSA-N 0 1 242.326 2.645 40 0 BFABMN Cc1ccc(NCCc2n[nH]c(C3CC3)n2)cc1 ZINC000041161480 387798699 /nfs/dbraw/zinc/79/86/99/387798699.db2.gz FAFUYFWYFOGMJQ-UHFFFAOYSA-N 0 1 242.326 2.645 40 0 BFABMN CCCn1cc(CNCc2ccccc2)cn1 ZINC000116912128 387851496 /nfs/dbraw/zinc/85/14/96/387851496.db2.gz OZBQFCJRKASFRD-UHFFFAOYSA-N 0 1 229.327 2.583 40 0 BFABMN CCCn1nccc1CNCc1ccccc1 ZINC000159953844 387853583 /nfs/dbraw/zinc/85/35/83/387853583.db2.gz KIIYNASIBSRLIX-UHFFFAOYSA-N 0 1 229.327 2.583 40 0 BFABMN O=C1C[C@H]2CC[C@@H](C1)N2Cc1ccc(F)cc1 ZINC000054602994 388417835 /nfs/dbraw/zinc/41/78/35/388417835.db2.gz YJTKTIYENPOKIG-BETUJISGSA-N 0 1 233.286 2.522 40 0 BFABMN CCc1nc(CCNc2ccc(CC)cc2)n[nH]1 ZINC000062719400 388656520 /nfs/dbraw/zinc/65/65/20/388656520.db2.gz OEAKNEHWBJHSMV-UHFFFAOYSA-N 0 1 244.342 2.584 40 0 BFABMN CCc1nnc(CCNc2ccc(CC)cc2)[nH]1 ZINC000062719400 388656522 /nfs/dbraw/zinc/65/65/22/388656522.db2.gz OEAKNEHWBJHSMV-UHFFFAOYSA-N 0 1 244.342 2.584 40 0 BFABMN CC1=C2C(=NCC(C)C)NC=N[C@H]2SC1C ZINC000028616876 168087081 /nfs/dbraw/zinc/08/70/81/168087081.db2.gz RAARFHHCJIEQNK-JQWIXIFHSA-N 0 1 237.372 2.655 40 0 BFABMN Cc1cc(Br)cc2c[nH]nc21 ZINC000329041240 168092369 /nfs/dbraw/zinc/09/23/69/168092369.db2.gz SGWWXOUZQCRVBI-QMMMGPOBSA-N 0 1 211.062 2.943 40 0 BFABMN CNCc1cc(-c2ccccc2Cl)on1 ZINC000035655536 173385786 /nfs/dbraw/zinc/38/57/86/173385786.db2.gz GPHHNFCJFGNVRY-UHFFFAOYSA-N 0 1 222.675 2.714 40 0 BFABMN COc1ccc(C(=O)c2ccc(F)cc2)c(O)c1 ZINC000002574367 175066207 /nfs/dbraw/zinc/06/62/07/175066207.db2.gz HFSXVVWNCWOVJR-UHFFFAOYSA-N 0 1 246.237 2.771 40 0 BFABMN C[C@H]1CC(C)(C)N[C@@H](c2ccccc2)O1 ZINC000001678142 177064159 /nfs/dbraw/zinc/06/41/59/177064159.db2.gz LIYXZGJOUFBNHP-CMPLNLGQSA-N 0 1 205.301 2.862 40 0 BFABMN C[C@H]1CCCC[N@H+]1Cc1cccc(C(=O)[O-])c1 ZINC000008730770 177077401 /nfs/dbraw/zinc/07/74/01/177077401.db2.gz WXELLIXLFHYVQA-NSHDSACASA-N 0 1 233.311 2.759 40 0 BFABMN C[C@@H]1CCC[N@H+]([C@@](C)(C(=O)[O-])c2ccccc2)C1 ZINC000116846882 324185327 /nfs/dbraw/zinc/18/53/27/324185327.db2.gz YKRHXZCFHDLDLJ-IUODEOHRSA-N 0 1 247.338 2.718 40 0 BFABMN Cc1cc(N(C)c2ccncc2)ccc1O ZINC000228917112 525030437 /nfs/dbraw/zinc/03/04/37/525030437.db2.gz FXAHPVCCDTWHBU-UHFFFAOYSA-N 0 1 214.268 2.864 40 0 BFABMN CCOc1ccccc1-c1n[nH]c(SCC)n1 ZINC000408527455 535481621 /nfs/dbraw/zinc/48/16/21/535481621.db2.gz NYMJGWZMLGMBAK-UHFFFAOYSA-N 0 1 249.339 2.982 40 0 BFABMN