smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(CNC2CC2)sc1C 45205765 537852569 /nfs/dbraw/zinc/85/25/69/537852569.db2.gz JJUCMYUNWHUZGQ-UHFFFAOYSA-N 0 1 182.292 2.012 40 0 AEABMN CC1C(=O)Nc2cccc(F)c2C1=O 118095188 537970812 /nfs/dbraw/zinc/97/08/12/537970812.db2.gz DVSVZEXQBAWTIK-UHFFFAOYSA-N 0 1 193.177 2.094 40 0 AEABMN O=Cc1cc2cnc(Cl)cc2[nH]1 95704967 1169130917 /nfs/dbraw/zinc/13/09/17/1169130917.db2.gz UBBYJIAXBVACCI-UHFFFAOYSA-N 0 1 180.594 2.029 40 0 AEABMN O=Cc1cc2nccc(Cl)c2[nH]1 96306882 1169132167 /nfs/dbraw/zinc/13/21/67/1169132167.db2.gz XRSZYLSVUTYTIV-UHFFFAOYSA-N 0 1 180.594 2.029 40 0 AEABMN COC(=O)C=C(O)CC1CCCCC1 104392699 1169140064 /nfs/dbraw/zinc/14/00/64/1169140064.db2.gz RQLWLQRWDIYLKB-UHFFFAOYSA-N 0 1 198.262 2.089 40 0 AEABMN Cc1nc(N)cc2cccc(F)c12 199808591 673972595 /nfs/dbraw/zinc/97/25/95/673972595.db2.gz JRLAZVNJRFSDMT-UHFFFAOYSA-N 0 1 176.194 2.265 40 0 AEABMN O=Cc1cc(-c2ccccc2F)n[nH]1 50478818 572900046 /nfs/dbraw/zinc/90/00/46/572900046.db2.gz PQNABEBPXOMEAP-UHFFFAOYSA-N 0 1 190.177 2.028 40 0 AEABMN CC1=Cc2ccccc2CN1 104619317 573079355 /nfs/dbraw/zinc/07/93/55/573079355.db2.gz WPUGJRMMUDEGMK-UHFFFAOYSA-N 0 1 145.205 2.151 40 0 AEABMN O=c1cc(-c2cc(F)ccc2F)[nH]o1 157427911 1188779335 /nfs/dbraw/zinc/77/93/35/1188779335.db2.gz KUDKHFHWAUOASD-UHFFFAOYSA-N 0 1 197.140 2.325 40 0 AEABMN CCCC(=O)C=C(O)CC(C)C 4352998 342991108 /nfs/dbraw/zinc/99/11/08/342991108.db2.gz DDCLOUWVUPDZCM-UHFFFAOYSA-N 0 1 170.252 2.361 40 0 AEABMN Cc1cccc(-c2cc(CN)no2)c1 26547751 343090434 /nfs/dbraw/zinc/09/04/34/343090434.db2.gz BVVGXDSXMAEIIT-UHFFFAOYSA-N 0 1 188.230 2.109 40 0 AEABMN Cc1nc(N)cc2ccccc12 34552807 343121743 /nfs/dbraw/zinc/12/17/43/343121743.db2.gz LXCFBXJAERRYNS-UHFFFAOYSA-N 0 1 158.204 2.125 40 0 AEABMN CC[C@H](C)Nc1ncc(C)cc1N 36226339 343142320 /nfs/dbraw/zinc/14/23/20/343142320.db2.gz ILABLAFLIVYWED-QMMMGPOBSA-N 0 1 179.267 2.183 40 0 AEABMN Cc1cnc(NCC(C)C)c(N)c1 36226348 343142331 /nfs/dbraw/zinc/14/23/31/343142331.db2.gz KGMXWOYLLKADRN-UHFFFAOYSA-N 0 1 179.267 2.040 40 0 AEABMN CCCCNc1ncc(C)cc1N 36226349 343142340 /nfs/dbraw/zinc/14/23/40/343142340.db2.gz ZVVHPTGAFRSFPL-UHFFFAOYSA-N 0 1 179.267 2.184 40 0 AEABMN Cc1cnc(NC(C)(C)C)c(N)c1 36226347 343142357 /nfs/dbraw/zinc/14/23/57/343142357.db2.gz UBOGODUZNIMDQM-UHFFFAOYSA-N 0 1 179.267 2.183 40 0 AEABMN Cc1ccnc(NCC(C)C)c1 42244043 343239178 /nfs/dbraw/zinc/23/91/78/343239178.db2.gz DEKGVLFQMXDQNR-UHFFFAOYSA-N 0 1 164.252 2.458 40 0 AEABMN C=C=C[P@H](=O)OCCC 5431490 166152269 /nfs/dbraw/zinc/15/22/69/166152269.db2.gz PDBSJNMZIFLJSG-UHFFFAOYSA-N 0 1 146.126 2.186 40 0 AEABMN CC(O)=CC(=O)O[C@H]1CCCC[C@H]1C 1684776 166238333 /nfs/dbraw/zinc/23/83/33/166238333.db2.gz AENUDRNWCQJABE-SCZZXKLOSA-N 0 1 198.262 2.087 40 0 AEABMN CC(O)=CC(=O)O[C@H]1CCC[C@H](C)C1 1694335 166238407 /nfs/dbraw/zinc/23/84/07/166238407.db2.gz OIAKUTVNEUKVMM-WPRPVWTQSA-N 0 1 198.262 2.087 40 0 AEABMN CC(O)=CC(=O)O[C@H]1CCCC[C@@H]1C 1684775 166238477 /nfs/dbraw/zinc/23/84/77/166238477.db2.gz AENUDRNWCQJABE-WPRPVWTQSA-N 0 1 198.262 2.087 40 0 AEABMN CC(O)=CC(=O)O[C@@H]1CCCC[C@@H]1C 1684773 166239300 /nfs/dbraw/zinc/23/93/00/166239300.db2.gz AENUDRNWCQJABE-WCBMZHEXSA-N 0 1 198.262 2.087 40 0 AEABMN CC(O)=CC(=O)O[C@@H]1CCC[C@@H](C)C1 1694334 166239395 /nfs/dbraw/zinc/23/93/95/166239395.db2.gz OIAKUTVNEUKVMM-PSASIEDQSA-N 0 1 198.262 2.087 40 0 AEABMN CC(O)=CC(=O)O[C@@H]1CCCC[C@H]1C 1684774 166240003 /nfs/dbraw/zinc/24/00/03/166240003.db2.gz AENUDRNWCQJABE-PSASIEDQSA-N 0 1 198.262 2.087 40 0 AEABMN CC(O)=CC(=O)O[C@@H]1CCC[C@H](C)C1 4758802 166240098 /nfs/dbraw/zinc/24/00/98/166240098.db2.gz OIAKUTVNEUKVMM-WCBMZHEXSA-N 0 1 198.262 2.087 40 0 AEABMN CC(O)=CC(=O)O[C@H]1CCC[C@@H](C)C1 1694336 166240125 /nfs/dbraw/zinc/24/01/25/166240125.db2.gz OIAKUTVNEUKVMM-SCZZXKLOSA-N 0 1 198.262 2.087 40 0 AEABMN CC(O)=CC(=O)OC1CCC(C)CC1 1684777 166240265 /nfs/dbraw/zinc/24/02/65/166240265.db2.gz VQISRCWWHKSFQD-UHFFFAOYSA-N 0 1 198.262 2.087 40 0 AEABMN CC(=O)C(=C(O)CC(C)C)C(C)C 31623809 166296019 /nfs/dbraw/zinc/29/60/19/166296019.db2.gz SRCAIEYHDWDRMV-NSHDSACASA-N 0 1 184.279 2.463 40 0 AEABMN CC(O)=C1C(=O)[C@]2(C)CC[C@H]1C2(C)C 24716977 166301695 /nfs/dbraw/zinc/30/16/95/166301695.db2.gz GAFUMFKPSJECBC-PTRXPTGYSA-N 0 1 194.274 2.217 40 0 AEABMN CC(=O)C(=C(O)CC(C)C)C(C)C 31623811 166307049 /nfs/dbraw/zinc/30/70/49/166307049.db2.gz SRCAIEYHDWDRMV-LLVKDONJSA-N 0 1 184.279 2.463 40 0 AEABMN CC(O)=C1C(=O)[C@]2(C)CC[C@H]1C2(C)C 24716973 166309181 /nfs/dbraw/zinc/30/91/81/166309181.db2.gz GAFUMFKPSJECBC-LNLATYFQSA-N 0 1 194.274 2.217 40 0 AEABMN CC(C)(C)N1CO[C@H]2CCCC[C@@H]21 1588851 166359565 /nfs/dbraw/zinc/35/95/65/166359565.db2.gz PNWPPABOZYUERH-UWVGGRQHSA-N 0 1 183.295 2.386 40 0 AEABMN CC(C)(C)N1CO[C@@H]2CCCC[C@@H]21 5567803 166360053 /nfs/dbraw/zinc/36/00/53/166360053.db2.gz PNWPPABOZYUERH-VHSXEESVSA-N 0 1 183.295 2.386 40 0 AEABMN CC(C)(C)OC(=O)CC(=O)C1CCC1 199513667 166369280 /nfs/dbraw/zinc/36/92/80/166369280.db2.gz FPQNBUFJNDTMPS-UHFFFAOYSA-N 0 1 198.262 2.087 40 0 AEABMN CC(C)(C)[C@@H](N)c1nccs1 41059690 166377517 /nfs/dbraw/zinc/37/75/17/166377517.db2.gz XQEYTENTXIWKMQ-LURJTMIESA-N 0 1 170.281 2.189 40 0 AEABMN CC(C)(C)[C@H](N)c1nccs1 41059689 166379278 /nfs/dbraw/zinc/37/92/78/166379278.db2.gz XQEYTENTXIWKMQ-ZCFIWIBFSA-N 0 1 170.281 2.189 40 0 AEABMN CCCSCN(CC)CC 1568262 167023493 /nfs/dbraw/zinc/02/34/93/167023493.db2.gz NQIQUXHQMNENFE-UHFFFAOYSA-N 0 1 161.314 2.429 40 0 AEABMN CCCSc1n[nH]c(=S)s1 2243849 167025986 /nfs/dbraw/zinc/02/59/86/167025986.db2.gz FYFAZHVKVXJZAI-UHFFFAOYSA-N 0 1 192.334 2.329 40 0 AEABMN CCCSc1nnc(CCC)[nH]1 5893876 167027394 /nfs/dbraw/zinc/02/73/94/167027394.db2.gz FIHHDDMUYSUEOI-UHFFFAOYSA-N 0 1 185.296 2.259 40 0 AEABMN CCCSc1nc(CCC)n[nH]1 5893876 167027398 /nfs/dbraw/zinc/02/73/98/167027398.db2.gz FIHHDDMUYSUEOI-UHFFFAOYSA-N 0 1 185.296 2.259 40 0 AEABMN CCC[C@@H](C(=O)[O-])[N@H+]1CCCC[C@@H]1C 22122632 167027422 /nfs/dbraw/zinc/02/74/22/167027422.db2.gz SAJAZRYEAVPKJA-UWVGGRQHSA-N 0 1 199.294 2.114 40 0 AEABMN CCC[C@@H](C)CC(O)=CC(C)=O 101446631 167029158 /nfs/dbraw/zinc/02/91/58/167029158.db2.gz NWFKJTHARDWYII-MRVPVSSYSA-N 0 1 170.252 2.361 40 0 AEABMN CCC[C@H](C(=O)[O-])[N@H+]1CCCC[C@@H]1C 22122628 167060814 /nfs/dbraw/zinc/06/08/14/167060814.db2.gz SAJAZRYEAVPKJA-VHSXEESVSA-N 0 1 199.294 2.114 40 0 AEABMN CCC[C@H](C)CC(O)=CC(C)=O 101446633 167065017 /nfs/dbraw/zinc/06/50/17/167065017.db2.gz NWFKJTHARDWYII-QMMMGPOBSA-N 0 1 170.252 2.361 40 0 AEABMN CCN(CC)CSC(C)C 1688765 167165068 /nfs/dbraw/zinc/16/50/68/167165068.db2.gz MZUBSHOGWXUPDT-UHFFFAOYSA-N 0 1 161.314 2.427 40 0 AEABMN CCN(CC)Cc1csc(C=O)c1 1296259 167171609 /nfs/dbraw/zinc/17/16/09/167171609.db2.gz PZBVFKNKXYLIGX-UHFFFAOYSA-N 0 1 197.303 2.402 40 0 AEABMN CCN1CC=C(C(F)(F)F)CC1 256051194 167198139 /nfs/dbraw/zinc/19/81/39/167198139.db2.gz ICDIVXUSZMSARU-UHFFFAOYSA-N 0 1 179.185 2.201 40 0 AEABMN CCN[C@@H](C)C(=O)c1ccccc1F 95215369 167280841 /nfs/dbraw/zinc/28/08/41/167280841.db2.gz HTIPESHOKKKFAV-QMMMGPOBSA-N 0 1 195.237 2.006 40 0 in-vitro AEABMN CCN[C@H](C)C(=O)c1ccccc1F 95215370 167296783 /nfs/dbraw/zinc/29/67/83/167296783.db2.gz HTIPESHOKKKFAV-MRVPVSSYSA-N 0 1 195.237 2.006 40 0 in-vitro AEABMN CNCc1cc(-c2cccs2)on1 26547783 168015617 /nfs/dbraw/zinc/01/56/17/168015617.db2.gz BRMLIYZEXOZYGJ-UHFFFAOYSA-N 0 1 194.259 2.123 40 0 AEABMN COCc1nc2cccc(C)c2[nH]1 82821728 168195776 /nfs/dbraw/zinc/19/57/76/168195776.db2.gz PLXSQRYEHFRZBG-UHFFFAOYSA-N 0 1 176.219 2.018 40 0 AEABMN COc1cc(Cl)c2[nH]cnc2c1 226239356 168234340 /nfs/dbraw/zinc/23/43/40/168234340.db2.gz BFQXJALPQSOMHO-UHFFFAOYSA-N 0 1 182.610 2.225 40 0 AEABMN COc1cccc2c(Cl)n[nH]c12 95930538 168273473 /nfs/dbraw/zinc/27/34/73/168273473.db2.gz VRSNKVTWKGSQQF-UHFFFAOYSA-N 0 1 182.610 2.225 40 0 AEABMN COc1ccccc1-c1cc(=O)o[nH]1 71976568 168276156 /nfs/dbraw/zinc/27/61/56/168276156.db2.gz QNSYRHMEKQAWDQ-UHFFFAOYSA-N 0 1 191.186 2.056 40 0 AEABMN CSC(=N)c1ccccc1 38340849 168296784 /nfs/dbraw/zinc/29/67/84/168296784.db2.gz YSVFNBWEWVQSTK-UHFFFAOYSA-N 0 1 151.234 2.375 40 0 AEABMN CSc1nc(-c2cccs2)n[nH]1 18128317 168313825 /nfs/dbraw/zinc/31/38/25/168313825.db2.gz VERASXCEWLJDQW-UHFFFAOYSA-N 0 1 197.288 2.255 40 0 AEABMN CSc1nc(S)cc(=S)[nH]1 1676876 168314331 /nfs/dbraw/zinc/31/43/31/168314331.db2.gz WQNCOHLSAQQMQF-UHFFFAOYSA-N 0 1 190.318 2.150 40 0 AEABMN Cc1cc2nc3ccccc3n2[nH]1 16284078 168784412 /nfs/dbraw/zinc/78/44/12/168784412.db2.gz ZOTKUMAGJQDASQ-UHFFFAOYSA-N 0 1 171.203 2.124 40 0 AEABMN Cc1cc2cn[nH]c2cc1C 43220597 168790507 /nfs/dbraw/zinc/79/05/07/168790507.db2.gz RTTXIIOJRNKQID-UHFFFAOYSA-N 0 1 146.193 2.180 40 0 in-vitro AEABMN Cc1oc(-c2cccs2)nc1CN 41206695 169007323 /nfs/dbraw/zinc/00/73/23/169007323.db2.gz ROOOHWPUKORCIS-UHFFFAOYSA-N 0 1 194.259 2.170 40 0 AEABMN Cc1oc(-c2ccsc2)nc1CN 82637269 169007487 /nfs/dbraw/zinc/00/74/87/169007487.db2.gz CQBRGFZPDTYAFN-UHFFFAOYSA-N 0 1 194.259 2.170 40 0 AEABMN Cc1sc2nccc(NN)c2c1C 96361349 169015050 /nfs/dbraw/zinc/01/50/50/169015050.db2.gz POIIGWZVCFRAQY-UHFFFAOYSA-N 0 1 193.275 2.199 40 0 AEABMN Clc1cc2c(Cl)n[nH]c2cn1 32299838 169021526 /nfs/dbraw/zinc/02/15/26/169021526.db2.gz OSKGXLAQVINJHQ-UHFFFAOYSA-N 0 1 188.017 2.265 40 0 AEABMN Clc1c[nH]c2ccncc12 14985673 169021679 /nfs/dbraw/zinc/02/16/79/169021679.db2.gz SMQIJLFZFORHTQ-UHFFFAOYSA-N 0 1 152.584 2.216 40 0 in-vitro AEABMN Clc1cccc(-c2cn[nH]n2)c1 85654 169025008 /nfs/dbraw/zinc/02/50/08/169025008.db2.gz VLAULFMSWJFSFA-UHFFFAOYSA-N 0 1 179.610 2.125 40 0 AEABMN FC(F)c1cc(Cl)[nH]n1 85018748 169073606 /nfs/dbraw/zinc/07/36/06/169073606.db2.gz UCLPOVPAYBMAGI-UHFFFAOYSA-N 0 1 152.531 2.001 40 0 AEABMN FC(F)c1cc(C(F)(F)F)n[nH]1 98210889 169073981 /nfs/dbraw/zinc/07/39/81/169073981.db2.gz JNZMCMSGSKHZQW-UHFFFAOYSA-N 0 1 186.083 2.366 40 0 AEABMN FC(F)CNC1CCCCC1 37895143 169074102 /nfs/dbraw/zinc/07/41/02/169074102.db2.gz RKKZZZYPHIPSTM-UHFFFAOYSA-N 0 1 163.211 2.174 40 0 AEABMN FC(F)COc1ccc2nc[nH]c2c1 258837483 169075089 /nfs/dbraw/zinc/07/50/89/169075089.db2.gz SGDZBMVUCHWCMF-UHFFFAOYSA-N 0 1 198.172 2.207 40 0 AEABMN FCC1CN(Cc2ccsc2)C1 335248925 169078598 /nfs/dbraw/zinc/07/85/98/169078598.db2.gz UPAQBHAERDOZBS-UHFFFAOYSA-N 0 1 185.267 2.149 40 0 AEABMN Fc1cccc([C@@H]2NCCS2)c1 33855253 169087377 /nfs/dbraw/zinc/08/73/77/169087377.db2.gz ANEUIKFKIJGTQX-SECBINFHSA-N 0 1 183.251 2.161 40 0 AEABMN Fc1cccc([C@H]2NCCS2)c1 33855254 169088492 /nfs/dbraw/zinc/08/84/92/169088492.db2.gz ANEUIKFKIJGTQX-VIFPVBQESA-N 0 1 183.251 2.161 40 0 AEABMN Nc1nc2c(ccc3ccccc32)[nH]1 8665378 169143941 /nfs/dbraw/zinc/14/39/41/169143941.db2.gz PZUJQFOCMARCSE-UHFFFAOYSA-N 0 1 183.214 2.129 40 0 AEABMN NCc1nc2ccc(Cl)cc2s1 31894576 169229883 /nfs/dbraw/zinc/22/98/83/169229883.db2.gz GETSSVISJIEXSV-UHFFFAOYSA-N 0 1 198.678 2.408 40 0 AEABMN NCc1ncc(-c2ccccc2)s1 20441701 169231803 /nfs/dbraw/zinc/23/18/03/169231803.db2.gz MMPGPTYOLQERSX-UHFFFAOYSA-N 0 1 190.271 2.269 40 0 AEABMN Nc1ccncc1SC(F)(F)F 91252762 169300931 /nfs/dbraw/zinc/30/09/31/169300931.db2.gz FOGBOIFGNMNEBK-UHFFFAOYSA-N 0 1 194.181 2.276 40 0 AEABMN O=C([O-])c1c[nH+]cn1C1CCCCC1 59159091 169360225 /nfs/dbraw/zinc/36/02/25/169360225.db2.gz XVSOQAQXDYEINB-UHFFFAOYSA-N 0 1 194.234 2.087 40 0 AEABMN CCCCCC(O)=CC(=O)OCC 2169077 171005138 /nfs/dbraw/zinc/00/51/38/171005138.db2.gz YGRJFGCEOYRREO-UHFFFAOYSA-N 0 1 186.251 2.089 40 0 AEABMN N=C1CSc2cc(Cl)ccc2N1 2529831 171006824 /nfs/dbraw/zinc/00/68/24/171006824.db2.gz FWGQBKOXYSUCIW-UHFFFAOYSA-N 0 1 198.678 2.434 40 0 AEABMN Oc1ccc(F)c(F)c1Cl 36533694 171061399 /nfs/dbraw/zinc/06/13/99/171061399.db2.gz KVRNOHNVBCQESA-UHFFFAOYSA-N 0 1 164.538 2.324 40 0 AEABMN Cc1ccccc1[C@H](N)c1ccccn1 37466346 171064305 /nfs/dbraw/zinc/06/43/05/171064305.db2.gz YASIJBZPJZUSNT-ZDUSSCGKSA-N 0 1 198.269 2.438 40 0 AEABMN Cc1ccccc1[C@@H](N)c1ccccn1 37466348 171064713 /nfs/dbraw/zinc/06/47/13/171064713.db2.gz YASIJBZPJZUSNT-CYBMUJFWSA-N 0 1 198.269 2.438 40 0 AEABMN O=c1cc(-c2cc(F)cc(F)c2)[nH]o1 71976580 171108325 /nfs/dbraw/zinc/10/83/25/171108325.db2.gz BXENWBJGZFQBKL-UHFFFAOYSA-N 0 1 197.140 2.325 40 0 AEABMN O=c1cc(-c2ccc(F)cc2F)[nH]o1 71976578 171108551 /nfs/dbraw/zinc/10/85/51/171108551.db2.gz VFQMLUIUMWEJKK-UHFFFAOYSA-N 0 1 197.140 2.325 40 0 AEABMN O=c1cc(-c2ccccc2F)[nH]o1 71976549 171108594 /nfs/dbraw/zinc/10/85/94/171108594.db2.gz BURRRXNJYRQABR-UHFFFAOYSA-N 0 1 179.150 2.186 40 0 AEABMN NC1(c2nc3ccccc3s2)CC1 82886259 171126720 /nfs/dbraw/zinc/12/67/20/171126720.db2.gz OSHHOLUJMFPEIY-UHFFFAOYSA-N 0 1 190.271 2.244 40 0 AEABMN O=Cc1cccc2n[nH]c(Cl)c12 89195814 171133162 /nfs/dbraw/zinc/13/31/62/171133162.db2.gz UYCVWHOYHLXUNZ-UHFFFAOYSA-N 0 1 180.594 2.029 40 0 AEABMN O=C(Cl)C1=CCC=C1 98177468 171142644 /nfs/dbraw/zinc/14/26/44/171142644.db2.gz GLEMOYBXDXQXLF-UHFFFAOYSA-N 0 1 128.558 2.121 40 0 AEABMN O=c1cc(C(F)F)[nH]c2ccccc12 43464946 171217968 /nfs/dbraw/zinc/21/79/68/171217968.db2.gz ZIYULGFFGZZLHF-UHFFFAOYSA-N 0 1 195.168 2.466 40 0 AEABMN C[C@@H]1CC=C(N2CCOCC2)CC1 1737742 171213695 /nfs/dbraw/zinc/21/36/95/171213695.db2.gz FBHLCIJCPITMOA-SNVBAGLBSA-N 0 1 181.279 2.023 40 0 AEABMN O=c1cc(-c2ccccc2Cl)[nH][nH]1 90210 342926388 /nfs/dbraw/zinc/92/63/88/342926388.db2.gz MDKNFNFRPVVRGC-UHFFFAOYSA-N 0 1 194.621 2.436 40 0 AEABMN Cc1ccnc([C@@H](N)c2ccccc2)c1 120163 342927179 /nfs/dbraw/zinc/92/71/79/342927179.db2.gz DCCWCRRRIKODRF-ZDUSSCGKSA-N 0 1 198.269 2.438 40 0 AEABMN Cc1ccnc([C@H](N)c2ccccc2)c1 120158 342927446 /nfs/dbraw/zinc/92/74/46/342927446.db2.gz DCCWCRRRIKODRF-CYBMUJFWSA-N 0 1 198.269 2.438 40 0 AEABMN c1c[nH]c2c3ncccc3nc-2c1 331558 342933530 /nfs/dbraw/zinc/93/35/30/342933530.db2.gz SSCWVEDEMZHGGT-UHFFFAOYSA-N 0 1 169.187 2.111 40 0 AEABMN Oc1ccc(Cl)cc1-c1nnco1 389954 342936358 /nfs/dbraw/zinc/93/63/58/342936358.db2.gz GWWNAESVUHDSOE-UHFFFAOYSA-N 0 1 196.593 2.096 40 0 AEABMN Cc1c(C(=N)N)oc2ccccc12 1620111 342952663 /nfs/dbraw/zinc/95/26/63/342952663.db2.gz KXMOHJDLEUDFCK-UHFFFAOYSA-N 0 1 174.203 2.025 40 0 AEABMN CC(C)[C@@H]1[C@@H](C)N1C(C)C 1683040 342957891 /nfs/dbraw/zinc/95/78/91/342957891.db2.gz ANQWPSVUXKSOOT-MGRQHWMJSA-N 0 1 141.258 2.124 40 0 AEABMN Cc1n[nH]c(C(C)C)c1C 3848386 342985176 /nfs/dbraw/zinc/98/51/76/342985176.db2.gz HYHPPGBJHXKDLU-UHFFFAOYSA-N 0 1 138.214 2.150 40 0 AEABMN CCC(=O)C=C(O)Cc1ccccc1 4876899 342996610 /nfs/dbraw/zinc/99/66/10/342996610.db2.gz COAYEGAVKIAWFL-UHFFFAOYSA-N 0 1 190.242 2.167 40 0 AEABMN CC(C)[C@@H]1[C@H](C)N1C(C)C 5104131 342998577 /nfs/dbraw/zinc/99/85/77/342998577.db2.gz ANQWPSVUXKSOOT-QIIDTADFSA-N 0 1 141.258 2.124 40 0 AEABMN CC(C)[C@H]1[C@@H](C)N1C(C)C 5104129 342998741 /nfs/dbraw/zinc/99/87/41/342998741.db2.gz ANQWPSVUXKSOOT-ZDGBYWQASA-N 0 1 141.258 2.124 40 0 AEABMN CC(C)[C@H]1[C@H](C)N1C(C)C 5104130 342998858 /nfs/dbraw/zinc/99/88/58/342998858.db2.gz ANQWPSVUXKSOOT-XMCUXHSSSA-N 0 1 141.258 2.124 40 0 AEABMN C[C@H]1CC=C(N2CCOCC2)CC1 5328744 343001213 /nfs/dbraw/zinc/00/12/13/343001213.db2.gz FBHLCIJCPITMOA-JTQLQIEISA-N 0 1 181.279 2.023 40 0 AEABMN Cc1n[nH]c2c1C=CC(C)(C)C2 6187759 343012973 /nfs/dbraw/zinc/01/29/73/343012973.db2.gz RQHWIOBDCPRYEV-UHFFFAOYSA-N 0 1 162.236 2.314 40 0 AEABMN Cc1nc2cc(Cl)c(N)cc2[nH]1 13219938 343033518 /nfs/dbraw/zinc/03/35/18/343033518.db2.gz FXXPQDILKKBPOZ-UHFFFAOYSA-N 0 1 181.626 2.107 40 0 AEABMN Cc1nc2cc(N)c(Cl)cc2[nH]1 13219938 343033521 /nfs/dbraw/zinc/03/35/21/343033521.db2.gz FXXPQDILKKBPOZ-UHFFFAOYSA-N 0 1 181.626 2.107 40 0 AEABMN Cc1nc2c(N)cc(Cl)cc2[nH]1 13211691 343033721 /nfs/dbraw/zinc/03/37/21/343033721.db2.gz MBRXTPLHDORLEE-UHFFFAOYSA-N 0 1 181.626 2.107 40 0 AEABMN Cc1nc2cc(Cl)cc(N)c2[nH]1 13211691 343033723 /nfs/dbraw/zinc/03/37/23/343033723.db2.gz MBRXTPLHDORLEE-UHFFFAOYSA-N 0 1 181.626 2.107 40 0 AEABMN Cc1nc2ccc(OC(F)F)cc2[nH]1 14807580 343040167 /nfs/dbraw/zinc/04/01/67/343040167.db2.gz LARJEMHCOKVSNG-UHFFFAOYSA-N 0 1 198.172 2.473 40 0 AEABMN Cc1ccccc1-c1nc(CN)co1 19722996 343058849 /nfs/dbraw/zinc/05/88/49/343058849.db2.gz IRDMUEIAMPDREX-UHFFFAOYSA-N 0 1 188.230 2.109 40 0 AEABMN Cc1cccc(-c2nc(CN)co2)c1 19722998 343058926 /nfs/dbraw/zinc/05/89/26/343058926.db2.gz TXUMBIHQJMDUPY-UHFFFAOYSA-N 0 1 188.230 2.109 40 0 AEABMN Cc1ccc(-c2cc(C=O)[nH]n2)cc1 20270480 343070853 /nfs/dbraw/zinc/07/08/53/343070853.db2.gz DOWAMMUIMDQONE-UHFFFAOYSA-N 0 1 186.214 2.198 40 0 AEABMN Cc1nc2c([nH]1)-c1ccccc1NCC2 21982867 343076926 /nfs/dbraw/zinc/07/69/26/343076926.db2.gz QUNIZYMESYDMBI-UHFFFAOYSA-N 0 1 199.257 2.353 40 0 AEABMN CC[C@](C)(C(=O)[O-])[N@H+]1CCCC[C@@H]1C 22122792 343078825 /nfs/dbraw/zinc/07/88/25/343078825.db2.gz SZVRAUQPCWMMOW-GXSJLCMTSA-N 0 1 199.294 2.114 40 0 AEABMN CC[C@@](C)(C(=O)[O-])[N@H+]1CCCC[C@@H]1C 22122796 343078844 /nfs/dbraw/zinc/07/88/44/343078844.db2.gz SZVRAUQPCWMMOW-ONGXEEELSA-N 0 1 199.294 2.114 40 0 AEABMN Cc1nc2c(c3c1CCC3)CCC2 22113228 343078889 /nfs/dbraw/zinc/07/88/89/343078889.db2.gz VRJSLAVXISZUBO-UHFFFAOYSA-N 0 1 173.259 2.367 40 0 AEABMN Cc1ccccc1-c1cc(CN)no1 26547748 343090396 /nfs/dbraw/zinc/09/03/96/343090396.db2.gz UKKCDSAKZURJCF-UHFFFAOYSA-N 0 1 188.230 2.109 40 0 AEABMN CCCC(O)=C(C(C)=O)C(C)C 31628296 343093638 /nfs/dbraw/zinc/09/36/38/343093638.db2.gz DYWBIHSOZAASDY-JTQLQIEISA-N 0 1 170.252 2.217 40 0 AEABMN CCCC(O)=C(C(C)=O)C(C)C 31628299 343093657 /nfs/dbraw/zinc/09/36/57/343093657.db2.gz DYWBIHSOZAASDY-SNVBAGLBSA-N 0 1 170.252 2.217 40 0 AEABMN CCCCC(C(C)=O)=C(O)CC 31601530 343093710 /nfs/dbraw/zinc/09/37/10/343093710.db2.gz CVOVHCRKJOVCFG-VIFPVBQESA-N 0 1 170.252 2.361 40 0 AEABMN CCCC[C@@H](C(C)=O)C(=O)CC 31601530 343093712 /nfs/dbraw/zinc/09/37/12/343093712.db2.gz CVOVHCRKJOVCFG-VIFPVBQESA-N 0 1 170.252 2.361 40 0 AEABMN Cc1cc(N)c(S)cc1C 31720451 343093728 /nfs/dbraw/zinc/09/37/28/343093728.db2.gz HAHHCJDOEAKYGQ-UHFFFAOYSA-N 0 1 153.250 2.174 40 0 AEABMN CCCCC(C(C)=O)=C(O)CC 31601534 343093885 /nfs/dbraw/zinc/09/38/85/343093885.db2.gz CVOVHCRKJOVCFG-SECBINFHSA-N 0 1 170.252 2.361 40 0 AEABMN CCCC[C@H](C(C)=O)C(=O)CC 31601534 343093887 /nfs/dbraw/zinc/09/38/87/343093887.db2.gz CVOVHCRKJOVCFG-SECBINFHSA-N 0 1 170.252 2.361 40 0 AEABMN Cc1cc(C)c2[nH]cnc2c1 34437117 343119307 /nfs/dbraw/zinc/11/93/07/343119307.db2.gz BDHQVPWFPRIJQW-UHFFFAOYSA-N 0 1 146.193 2.180 40 0 AEABMN CCCC(=O)CC(=O)OC(C)(C)C 34545925 343121473 /nfs/dbraw/zinc/12/14/73/343121473.db2.gz PALADXPGIYFJRU-UHFFFAOYSA-N 0 1 186.251 2.087 40 0 AEABMN CCc1ccc(N)c(S)c1 38665312 343190206 /nfs/dbraw/zinc/19/02/06/343190206.db2.gz DABRWGYFMWOSNL-UHFFFAOYSA-N 0 1 153.250 2.120 40 0 AEABMN Cc1ccc2c(O)c(F)ccc2n1 39128004 343202815 /nfs/dbraw/zinc/20/28/15/343202815.db2.gz XVMAUYVYNSHPPS-UHFFFAOYSA-N 0 1 177.178 2.388 40 0 AEABMN Cc1ccnc(NCC2CC2)c1 43561392 343255744 /nfs/dbraw/zinc/25/57/44/343255744.db2.gz LKNIOAYLEQISGI-UHFFFAOYSA-N 0 1 162.236 2.212 40 0 AEABMN Cc1cc(CNC2CCCC2)no1 44294736 343263567 /nfs/dbraw/zinc/26/35/67/343263567.db2.gz ZYIXFVBCMAQUPW-UHFFFAOYSA-N 0 1 180.251 2.015 40 0 AEABMN Cc1cccc2c1ncc1c(=O)[nH][nH]c12 45928540 343272710 /nfs/dbraw/zinc/27/27/10/343272710.db2.gz QDGGKVGKPQIGQT-UHFFFAOYSA-N 0 1 199.213 2.125 40 0 AEABMN Cc1ccc(F)c2c(N)ccnc12 50844230 343286259 /nfs/dbraw/zinc/28/62/59/343286259.db2.gz WQZBERBCUISMOQ-UHFFFAOYSA-N 0 1 176.194 2.265 40 0 AEABMN Cc1cc(F)cc2c(N)ccnc12 50843867 343286486 /nfs/dbraw/zinc/28/64/86/343286486.db2.gz YNWFNUQWJUGYKK-UHFFFAOYSA-N 0 1 176.194 2.265 40 0 AEABMN Cc1nc2cc(N)ccc2n1C1CC1 52842060 343311328 /nfs/dbraw/zinc/31/13/28/343311328.db2.gz XDLAXLPJBVEQCU-UHFFFAOYSA-N 0 1 187.246 2.262 40 0 AEABMN Cc1ccccc1-c1cc(CN)on1 58520697 343340467 /nfs/dbraw/zinc/34/04/67/343340467.db2.gz WVMGVFWZPDICRK-UHFFFAOYSA-N 0 1 188.230 2.109 40 0 AEABMN Cc1cc(C)c2[nH]c(C)nc2c1 62152734 343371779 /nfs/dbraw/zinc/37/17/79/343371779.db2.gz OCAFZLRTMGCSSI-UHFFFAOYSA-N 0 1 160.220 2.488 40 0 AEABMN Cc1nc(Cl)ccc1CN(C)C 71789862 343558562 /nfs/dbraw/zinc/55/85/62/343558562.db2.gz BRJLXCQMSPVMMQ-UHFFFAOYSA-N 0 1 184.670 2.105 40 0 AEABMN Cc1ccc(C)c(S)c1N 73638500 343571074 /nfs/dbraw/zinc/57/10/74/343571074.db2.gz GDRIVJCUZHYARR-UHFFFAOYSA-N 0 1 153.250 2.174 40 0 AEABMN CCc1[nH]nc2ccc(F)cc12 76190155 343579347 /nfs/dbraw/zinc/57/93/47/343579347.db2.gz HVWGIWFGARNOCE-UHFFFAOYSA-N 0 1 164.183 2.264 40 0 in-vitro AEABMN CCc1[nH]nc2cccc(F)c12 80443173 343591846 /nfs/dbraw/zinc/59/18/46/343591846.db2.gz AVPOMEBUAXMJPC-UHFFFAOYSA-N 0 1 164.183 2.264 40 0 AEABMN CC(C)c1[nH]nc2c1C(=O)CCC2 82824035 343612807 /nfs/dbraw/zinc/61/28/07/343612807.db2.gz SGIHEGKTYPFTFX-UHFFFAOYSA-N 0 1 178.235 2.052 40 0 AEABMN CN1C=Cc2ccccc2C1 90504816 343676344 /nfs/dbraw/zinc/67/63/44/343676344.db2.gz AKIKYWSEBGSZBD-UHFFFAOYSA-N 0 1 145.205 2.103 40 0 AEABMN Cc1cc(C)c(C(=O)C(C)C)c(N)n1 95097493 343681739 /nfs/dbraw/zinc/68/17/39/343681739.db2.gz RFCXYLWDBKTRMH-UHFFFAOYSA-N 0 1 192.262 2.119 40 0 AEABMN Cc1nc(C(F)F)c(Cl)c(=O)[nH]1 96529417 343699233 /nfs/dbraw/zinc/69/92/33/343699233.db2.gz RZFBDPBCRAQCAY-UHFFFAOYSA-N 0 1 194.568 2.082 40 0 AEABMN Cc1cc(F)cc2[nH]cnc12 97442121 343702014 /nfs/dbraw/zinc/70/20/14/343702014.db2.gz NDBUAGHVBXQVAV-UHFFFAOYSA-N 0 1 150.156 2.010 40 0 AEABMN CC1(C)CC(=O)CC(=O)C1 100137365 343711731 /nfs/dbraw/zinc/71/17/31/343711731.db2.gz MFQILVWIKSHMTR-UHFFFAOYSA-N 0 1 140.182 2.300 40 0 AEABMN CCCCC(=N)OCC 100408052 343716410 /nfs/dbraw/zinc/71/64/10/343716410.db2.gz YKSUEQRNXOAPPK-UHFFFAOYSA-N 0 1 129.203 2.190 40 0 AEABMN CCCCNC(C)(C)P(=O)=O 137462250 343986011 /nfs/dbraw/zinc/98/60/11/343986011.db2.gz YHLWPOLSPCBOPC-UHFFFAOYSA-N 0 1 177.184 2.285 40 0 AEABMN Cc1nc(C(C)C)[nH]c1C 145642715 344035201 /nfs/dbraw/zinc/03/52/01/344035201.db2.gz UCULYIUECHBQPY-UHFFFAOYSA-N 0 1 138.214 2.150 40 0 AEABMN Cc1n[nH]c(Br)c1Cl 165977277 344273441 /nfs/dbraw/zinc/27/34/41/344273441.db2.gz XCZHAULVLLYOQJ-UHFFFAOYSA-N 0 1 195.447 2.134 40 0 AEABMN Cc1cc(Cl)nc(Cl)c1O 167216762 344300402 /nfs/dbraw/zinc/30/04/02/344300402.db2.gz OYZSJXBJSJATNS-UHFFFAOYSA-N 0 1 178.018 2.402 40 0 AEABMN CCc1ccc2cnc(N)cc2c1 199564571 344361155 /nfs/dbraw/zinc/36/11/55/344361155.db2.gz BYPZDTNLCBVHPY-UHFFFAOYSA-N 0 1 172.231 2.379 40 0 AEABMN Cc1nc(N)cc2cc(F)ccc12 199564593 344361281 /nfs/dbraw/zinc/36/12/81/344361281.db2.gz FXWCAYJLSTXDPZ-UHFFFAOYSA-N 0 1 176.194 2.265 40 0 AEABMN O=C1CCc2cc(Cl)c(O)cc21 213029220 344380763 /nfs/dbraw/zinc/38/07/63/344380763.db2.gz CCCSPOWYKPZKTP-UHFFFAOYSA-N 0 1 182.606 2.175 40 0 AEABMN CCc1cc(Cl)c2nn[nH]c2c1 216733097 344399141 /nfs/dbraw/zinc/39/91/41/344399141.db2.gz GKFJNRXYYQCWSI-UHFFFAOYSA-N 0 1 181.626 2.174 40 0 AEABMN Oc1ccc2c(c1)CN(CC1CC1)C2 221377789 344441988 /nfs/dbraw/zinc/44/19/88/344441988.db2.gz ZAPXOGAAOCPENU-UHFFFAOYSA-N 0 1 189.258 2.118 40 0 AEABMN CC[C@H]1Cc2[nH]ccc2C(C)=N1 223708123 344461995 /nfs/dbraw/zinc/46/19/95/344461995.db2.gz JWWMAKHXHKCXMT-QMMMGPOBSA-N 0 1 162.236 2.158 40 0 AEABMN CC[C@@H]1Cc2[nH]ccc2C(C)=N1 223708063 344462017 /nfs/dbraw/zinc/46/20/17/344462017.db2.gz JWWMAKHXHKCXMT-MRVPVSSYSA-N 0 1 162.236 2.158 40 0 AEABMN Cc1ccc(CNCc2ccco2)[nH]1 226018775 344490506 /nfs/dbraw/zinc/49/05/06/344490506.db2.gz ZMWVHJXLBUCDRE-UHFFFAOYSA-N 0 1 190.246 2.206 40 0 AEABMN Cc1cc(C2CC(C)C2)[nH]n1 252493662 344900186 /nfs/dbraw/zinc/90/01/86/344900186.db2.gz NFDLXOZTWGRHDX-UHFFFAOYSA-N 0 1 150.225 2.232 40 0 AEABMN c1c(C2CCOCC2)n[nH]c1C1CC1 256052565 344939170 /nfs/dbraw/zinc/93/91/70/344939170.db2.gz NVRSFDUOHHFYNR-UHFFFAOYSA-N 0 1 192.262 2.181 40 0 AEABMN Cc1sc(CN)nc1C1CCC1 257811622 344942597 /nfs/dbraw/zinc/94/25/97/344942597.db2.gz BEXDGCZLHTZMQO-UHFFFAOYSA-N 0 1 182.292 2.178 40 0 AEABMN Cc1cc(O)c(Cl)c(F)c1 307108386 345814386 /nfs/dbraw/zinc/81/43/86/345814386.db2.gz AWDGZEYAAQLXGU-UHFFFAOYSA-N 0 1 160.575 2.493 40 0 AEABMN Oc1cc(Cl)c(O)c(Cl)c1 896611 351282504 /nfs/dbraw/zinc/28/25/04/351282504.db2.gz QQAHQUBHRBQWBL-UHFFFAOYSA-N 0 1 179.002 2.405 40 0 in-vitro AEABMN CCO[P@@H](=O)Oc1ccccc1 1730980 351298624 /nfs/dbraw/zinc/29/86/24/351298624.db2.gz WKYPRWOUPCMVMW-UHFFFAOYSA-N 0 1 186.147 2.492 40 0 AEABMN 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