smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NC1CCCCC1)/C(=N\O)c1ccccc1 ZINC000000206559 182111625 /nfs/dbraw/zinc/11/16/25/182111625.db2.gz XKDPIUCQIMUFJU-SSZFMOIBSA-N 0 2 246.310 2.314 50 30 BEEALN C[C@H](Sc1n[nH]c(=O)[nH]1)c1cccc(C#N)c1 ZINC000194632076 177030479 /nfs/dbraw/zinc/03/04/79/177030479.db2.gz WIMFOYCEOKHFSQ-ZETCQYMHSA-N 0 2 246.295 2.235 50 30 BEEALN N#Cc1c[nH]c2cc(F)cc(F)c2c1=O ZINC000019518491 187253089 /nfs/dbraw/zinc/25/30/89/187253089.db2.gz QOFRDVZHEZZMRG-UHFFFAOYSA-N 0 2 206.151 2.090 50 30 BEEALN N#CC1=CC(c2ccccc2)C(=O)NC1=O ZINC000006493998 181080657 /nfs/dbraw/zinc/08/06/57/181080657.db2.gz ZGXFKVQVZHBJDN-UHFFFAOYSA-N 0 2 212.208 2.031 50 30 BEEALN CCOc1ccc(C(=O)C(C)=NO)cc1 ZINC000252613435 364063478 /nfs/dbraw/zinc/06/34/78/364063478.db2.gz JBIRYUOLULHVHZ-UHFFFAOYSA-N 0 2 207.229 2.118 50 30 BEEALN Cc1c(C=Cc2ccsc2)n[nH]c(=O)c1C#N ZINC000007324801 370135102 /nfs/dbraw/zinc/13/51/02/370135102.db2.gz JIFPYBCABJRYSC-NSCUHMNNSA-N 0 2 243.291 2.182 50 30 BEEALN O=[N+]([O-])c1ccc2c(c1)/C(=N\O)c1cccnc1-2 ZINC000100326079 384634403 /nfs/dbraw/zinc/63/44/03/384634403.db2.gz GHGQSEQQDVSSRE-OWBHPGMISA-N 0 2 241.206 2.197 50 30 BEEALN CCOc1ccc(C(=O)/C(C)=N\O)cc1 ZINC000100486041 384847942 /nfs/dbraw/zinc/84/79/42/384847942.db2.gz JBIRYUOLULHVHZ-WQLSENKSSA-N 0 2 207.229 2.118 50 30 BEEALN N#C[C@@H](C(=O)C1CC1)c1ccccc1[N+](=O)[O-] ZINC000536953724 387166685 /nfs/dbraw/zinc/16/66/85/387166685.db2.gz PBFGMAIVKBPGAT-SNVBAGLBSA-N 0 2 230.223 2.181 50 30 BEEALN N#CC(C(=O)C1CC1)c1ccccc1[N+](=O)[O-] ZINC000536953724 387166689 /nfs/dbraw/zinc/16/66/89/387166689.db2.gz PBFGMAIVKBPGAT-SNVBAGLBSA-N 0 2 230.223 2.181 50 30 BEEALN O=C1c2cc(Cl)cc(Cl)c2N/C1=N\O ZINC000103731608 387456762 /nfs/dbraw/zinc/45/67/62/387456762.db2.gz DAPSWHUZUFHWAF-UHFFFAOYSA-N 0 2 231.038 2.389 50 30 BEEALN ON=Cc1cc(F)ccc1OC(F)F ZINC000575600669 398041705 /nfs/dbraw/zinc/04/17/05/398041705.db2.gz JZRKCDCQDLHNCI-UHFFFAOYSA-N 0 2 205.135 2.235 50 30 BEEALN O=[N+]([O-])c1cc(/C=N\O)ccc1Cl ZINC000002531035 342722947 /nfs/dbraw/zinc/72/29/47/342722947.db2.gz ONIQTTDQIOTCLD-WTKPLQERSA-N 0 2 200.581 2.056 50 30 BEEALN O=[N+]([O-])c1ccc(Cl)c(/C=N/O)c1 ZINC000002531036 342722975 /nfs/dbraw/zinc/72/29/75/342722975.db2.gz BCVYAFHZIZEYLS-RUDMXATFSA-N 0 2 200.581 2.056 50 30 BEEALN C=CCn1c(=O)c2sccc2[nH]c1=S ZINC000012504964 355839590 /nfs/dbraw/zinc/83/95/90/355839590.db2.gz IGFHWSNDYCOUBD-UHFFFAOYSA-N 0 2 224.310 2.307 50 30 BEEALN C=CCc1c(=O)nc2[nH]c3ccccc3n2c1O ZINC000020031019 358580925 /nfs/dbraw/zinc/58/09/25/358580925.db2.gz NRXHNZCGESYAMN-UHFFFAOYSA-N 0 2 241.250 2.022 50 30 BEEALN CCC(=O)C=C(O)c1cccc(C#N)c1 ZINC000070092537 371008658 /nfs/dbraw/zinc/00/86/58/371008658.db2.gz WIYPLPZEPWZEKF-UHFFFAOYSA-N 0 2 201.225 2.110 50 30 BEEALN COc1ccc2c(c1)/C(=N/O)CC(C)(C)O2 ZINC000041195220 175205367 /nfs/dbraw/zinc/20/53/67/175205367.db2.gz PXSVMKRGPKFNRM-JLHYYAGUSA-N 0 2 221.256 2.435 50 30 BEEALN COc1cccc(/C=N/O)c1OC(F)F ZINC000057324128 175241611 /nfs/dbraw/zinc/24/16/11/175241611.db2.gz ZSZXHBFYNYQNTG-LFYBBSHMSA-N 0 2 217.171 2.105 50 30 BEEALN O=[N+]([O-])c1ccc(O)c(C=Nc2ccccn2)c1 ZINC000254484695 527370155 /nfs/dbraw/zinc/37/01/55/527370155.db2.gz XXWPLMSLMQTBCK-UHFFFAOYSA-N 0 2 243.222 2.446 50 30 BEEALN O=C(CC(=O)C(F)(F)F)c1ccco1 ZINC000100497050 385079415 /nfs/dbraw/zinc/07/94/15/385079415.db2.gz QVDATRAHKSAVQM-QPJJXVBHSA-N 0 2 206.119 2.467 50 30 BEEALN C=CC[N@H+](Cc1ccccc1F)[C@H](C)C(=O)[O-] ZINC000262242508 135287713 /nfs/dbraw/zinc/28/77/13/135287713.db2.gz OEMGBXAMDXHZRM-SNVBAGLBSA-N 0 2 237.274 2.287 50 30 BEEALN C=CC[N@@H+](Cc1ccccc1F)[C@H](C)C(=O)[O-] ZINC000262242508 135287715 /nfs/dbraw/zinc/28/77/15/135287715.db2.gz OEMGBXAMDXHZRM-SNVBAGLBSA-N 0 2 237.274 2.287 50 30 BEEALN C=CC[N@@H+](CC(=O)[O-])Cc1ccc(Cl)s1 ZINC000082413888 166325819 /nfs/dbraw/zinc/32/58/19/166325819.db2.gz KXERWSPVNOCQAO-UHFFFAOYSA-N 0 2 245.731 2.474 50 30 BEEALN C=CC[N@H+](CC(=O)[O-])Cc1ccc(Cl)s1 ZINC000082413888 166325823 /nfs/dbraw/zinc/32/58/23/166325823.db2.gz KXERWSPVNOCQAO-UHFFFAOYSA-N 0 2 245.731 2.474 50 30 BEEALN C/C(=N\O)C(=O)c1ccc(Br)cc1 ZINC000012416888 342851822 /nfs/dbraw/zinc/85/18/22/342851822.db2.gz SSNIXANZPPREMK-IZZDOVSWSA-N 0 2 242.072 2.482 50 30 BEEALN CC(C)(O)C=C1C(=O)c2ccccc2C(=O)C1O ZINC000000402466 188353881 /nfs/dbraw/zinc/35/38/81/188353881.db2.gz ZBESEFQEVRYRAJ-UHFFFAOYSA-N 0 2 246.262 2.039 50 30 BEEALN CC(C)(O)CC1C(=O)c2ccccc2C(=O)C1=O ZINC000000402466 188353883 /nfs/dbraw/zinc/35/38/83/188353883.db2.gz ZBESEFQEVRYRAJ-UHFFFAOYSA-N 0 2 246.262 2.039 50 30 BEEALN O=C([O-])c1ccc(NC2=[NH+]CCCS2)cc1 ZINC000071289358 182563874 /nfs/dbraw/zinc/56/38/74/182563874.db2.gz QFJZHINDQUDTCX-UHFFFAOYSA-N 0 2 236.296 2.099 50 30 BEEALN CCCOc1ccc(C(O)=CC=O)cc1 ZINC000101835499 582458062 /nfs/dbraw/zinc/45/80/62/582458062.db2.gz JMAQUPACHGSBAN-UHFFFAOYSA-N 0 2 206.241 2.247 50 30 BEEALN CC(=NO)c1c(O)ccc2c(C)cc(=O)oc21 ZINC000242574945 519351567 /nfs/dbraw/zinc/35/15/67/519351567.db2.gz NLGZHVWFAWBPMA-UHFFFAOYSA-N 0 2 233.223 2.005 50 30 BEEALN CCC(=O)C=C(O)c1ccc(C#N)cc1 ZINC000020375421 583653874 /nfs/dbraw/zinc/65/38/74/583653874.db2.gz BKVZBZRRHLHHOR-UHFFFAOYSA-N 0 2 201.225 2.110 50 30 BEEALN N#C[C@@H](C(=O)COC1CCCC1)c1ccccn1 ZINC000076321402 363023028 /nfs/dbraw/zinc/02/30/28/363023028.db2.gz OIVGJHITKVAEIR-GFCCVEGCSA-N 0 2 244.294 2.217 50 30 BEEALN N#CC(C(=O)COC1CCCC1)c1ccccn1 ZINC000076321402 363023043 /nfs/dbraw/zinc/02/30/43/363023043.db2.gz OIVGJHITKVAEIR-GFCCVEGCSA-N 0 2 244.294 2.217 50 30 BEEALN CCC[C@H](C(=NO)c1ccccc1)n1cncn1 ZINC000252610228 364016057 /nfs/dbraw/zinc/01/60/57/364016057.db2.gz HZKQVULAECMFRT-GFCCVEGCSA-N 0 2 244.298 2.498 50 30 BEEALN Cc1cc(=O)[nH]c(N=NC2CCC(C)CC2)n1 ZINC000007891519 364711529 /nfs/dbraw/zinc/71/15/29/364711529.db2.gz SXVXRAQRBDFUBT-UHFFFAOYSA-N 0 2 234.303 2.056 50 30 BEEALN O=C1Nc2c(cc(Cl)cc2Cl)/C1=N\O ZINC000004498990 384380963 /nfs/dbraw/zinc/38/09/63/384380963.db2.gz VGSQZQPRMRNCRD-UHFFFAOYSA-N 0 2 231.038 2.124 50 30 BEEALN C=CCN1C(=O)C(=NO)c2cccc(Cl)c21 ZINC000254772549 388364395 /nfs/dbraw/zinc/36/43/95/388364395.db2.gz YUSMGIIZLAHFRI-UHFFFAOYSA-N 0 2 236.658 2.051 50 30 BEEALN O=C(C(=NO)c1ccccc1)N1CCCCCC1 ZINC000254797068 642742390 /nfs/dbraw/zinc/74/23/90/642742390.db2.gz DKINJABLXBFHNW-UHFFFAOYSA-N 0 2 246.310 2.268 50 30 BEEALN N#CCc1nc(-c2cccc(Cl)c2)n[nH]1 ZINC000004344018 188277014 /nfs/dbraw/zinc/27/70/14/188277014.db2.gz VQCSCJSXSIZMTK-UHFFFAOYSA-N 0 2 218.647 2.191 50 30 BEEALN N#Cc1cc(Br)cc(F)c1O ZINC000091302085 181081830 /nfs/dbraw/zinc/08/18/30/181081830.db2.gz FWBWMUKWNHRVEE-UHFFFAOYSA-N 0 2 216.009 2.165 50 30 BEEALN Cc1c(C=Cc2cccs2)n[nH]c(=O)c1C#N ZINC000007324711 370135818 /nfs/dbraw/zinc/13/58/18/370135818.db2.gz NRKDTGJYXIMUCJ-SNAWJCMRSA-N 0 2 243.291 2.182 50 30 BEEALN CCC[C@@H](/C(=N/O)c1ccccc1)n1cncn1 ZINC000015938256 169342339 /nfs/dbraw/zinc/34/23/39/169342339.db2.gz HZKQVULAECMFRT-UJUPCEQOSA-N 0 2 244.298 2.498 50 30 BEEALN COc1cccc(/C=N\O)c1OC(F)F ZINC000101523890 175241781 /nfs/dbraw/zinc/24/17/81/175241781.db2.gz ZSZXHBFYNYQNTG-XGICHPGQSA-N 0 2 217.171 2.105 50 30 BEEALN N#C[C@H](C(=O)COC1CCCC1)c1ccccn1 ZINC000076321410 363023104 /nfs/dbraw/zinc/02/31/04/363023104.db2.gz OIVGJHITKVAEIR-LBPRGKRZSA-N 0 2 244.294 2.217 50 30 BEEALN N#CC(C(=O)COC1CCCC1)c1ccccn1 ZINC000076321410 363023110 /nfs/dbraw/zinc/02/31/10/363023110.db2.gz OIVGJHITKVAEIR-LBPRGKRZSA-N 0 2 244.294 2.217 50 30 BEEALN N#Cc1cc(F)cc(Br)c1O ZINC000059788129 181087529 /nfs/dbraw/zinc/08/75/29/181087529.db2.gz GIXOWHHWTQZRST-UHFFFAOYSA-N 0 2 216.009 2.165 50 30 BEEALN O=[N+]([O-])c1ccc(Cl)c(C=NO)c1 ZINC000252369909 364668389 /nfs/dbraw/zinc/66/83/89/364668389.db2.gz BCVYAFHZIZEYLS-UHFFFAOYSA-N 0 2 200.581 2.056 50 30 BEEALN O=C(/C(=N/O)c1ccncc1)c1ccc(F)cc1 ZINC000141640618 181829897 /nfs/dbraw/zinc/82/98/97/181829897.db2.gz AKUAGNWRWWYKEU-FOWTUZBSSA-N 0 2 244.225 2.282 50 30 BEEALN CCC[C@@H](/C(=N\O)c1ccccc1)n1cncn1 ZINC000100331390 169342010 /nfs/dbraw/zinc/34/20/10/169342010.db2.gz HZKQVULAECMFRT-OFEBGVABSA-N 0 2 244.298 2.498 50 30 BEEALN C/C(=N/O)c1cc([N+](=O)[O-])ccc1Cl ZINC000000338901 383857009 /nfs/dbraw/zinc/85/70/09/383857009.db2.gz KIIYLFHCSNJNMO-YHYXMXQVSA-N 0 2 214.608 2.446 50 30 BEEALN CCOC(=O)/C(=N\O)Nc1ccc(Cl)cc1 ZINC000018037851 170181276 /nfs/dbraw/zinc/18/12/76/170181276.db2.gz VQPRLXZZVFZMII-UHFFFAOYSA-N 0 2 242.662 2.103 50 30 BEEALN CCOc1ccc(C(=N/O)/C(C)=N/O)cc1 ZINC000006595661 170536067 /nfs/dbraw/zinc/53/60/67/170536067.db2.gz XTRYUVJQEQMJAF-UHSWXSRBSA-N 0 2 222.244 2.114 50 30 BEEALN CC(=O)/C(=N/O)c1ccc(Br)cc1 ZINC000001793866 188156943 /nfs/dbraw/zinc/15/69/43/188156943.db2.gz DYEXJLHTGYYWSF-LUAWRHEFSA-N 0 2 242.072 2.216 50 30 BEEALN CCCCc1ccc(NC(=O)/C=N/O)cc1 ZINC000004219019 169020602 /nfs/dbraw/zinc/02/06/02/169020602.db2.gz VYMHNPKUEJCKLX-UKTHLTGXSA-N 0 2 220.272 2.428 50 30 BEEALN C=CCSc1nnc(NN=C2CCCC2)[nH]1 ZINC000006856157 388031612 /nfs/dbraw/zinc/03/16/12/388031612.db2.gz AZHUHUXWMKXYJS-UHFFFAOYSA-N 0 2 237.332 2.425 50 30 BEEALN C=C(C)CN(C)C(=O)Nc1ccc(F)cn1 ZINC000123454584 388732269 /nfs/dbraw/zinc/73/22/69/388732269.db2.gz TYSDGYNRYVMZJB-UHFFFAOYSA-N 0 2 223.251 2.261 50 30 BEEALN O/N=C(/Cn1cccn1)c1ccc(Cl)cc1 ZINC000096319638 388816067 /nfs/dbraw/zinc/81/60/67/388816067.db2.gz WOHXAPITTCSKOK-KAMYIIQDSA-N 0 2 235.674 2.415 50 30 BEEALN CCOc1ccc(C(=O)/C(C)=N/O)cc1 ZINC000013375930 342866662 /nfs/dbraw/zinc/86/66/62/342866662.db2.gz JBIRYUOLULHVHZ-XYOKQWHBSA-N 0 2 207.229 2.118 50 30 BEEALN CCC[C@@H](C(=NO)c1ccccc1)n1cncn1 ZINC000252610230 364016157 /nfs/dbraw/zinc/01/61/57/364016157.db2.gz HZKQVULAECMFRT-LBPRGKRZSA-N 0 2 244.298 2.498 50 30 BEEALN CC(=NO)c1cc([N+](=O)[O-])ccc1Cl ZINC000252616912 364090772 /nfs/dbraw/zinc/09/07/72/364090772.db2.gz KIIYLFHCSNJNMO-UHFFFAOYSA-N 0 2 214.608 2.446 50 30 BEEALN N#CC(=NO)c1ccc(C(F)(F)F)cc1 ZINC000252618447 364144137 /nfs/dbraw/zinc/14/41/37/364144137.db2.gz LGXYWMMJOQOMFZ-UHFFFAOYSA-N 0 2 214.146 2.407 50 30 BEEALN N#Cc1c[nH]c2c(Cl)cccc2c1=O ZINC000019488182 371153874 /nfs/dbraw/zinc/15/38/74/371153874.db2.gz UFCSVGOSWWHTES-UHFFFAOYSA-N 0 2 204.616 2.053 50 30 BEEALN O/N=C/c1cc(F)ccc1OC(F)F ZINC000521398988 256515143 /nfs/dbraw/zinc/51/51/43/256515143.db2.gz JZRKCDCQDLHNCI-UUILKARUSA-N 0 2 205.135 2.235 50 30 BEEALN CCCCc1ccc(NC(=O)C=NO)cc1 ZINC000254878079 388387846 /nfs/dbraw/zinc/38/78/46/388387846.db2.gz VYMHNPKUEJCKLX-UHFFFAOYSA-N 0 2 220.272 2.428 50 30 BEEALN C=CCSc1nnc(-c2ccccc2)c(=O)[nH]1 ZINC000009304296 388427424 /nfs/dbraw/zinc/42/74/24/388427424.db2.gz GMVKQBZXEOOHJJ-UHFFFAOYSA-N 0 2 245.307 2.110 50 30 BEEALN CCCN1C(=O)C(=NO)c2c1c(C)ccc2C ZINC000254440403 388753297 /nfs/dbraw/zinc/75/32/97/388753297.db2.gz HYRDTAOFCDKWBT-UHFFFAOYSA-N 0 2 232.283 2.238 50 30 BEEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2cccnc2)c1 ZINC000004639684 342749923 /nfs/dbraw/zinc/74/99/23/342749923.db2.gz JZFVSTYSVBYKTP-VGOFMYFVSA-N 0 2 243.222 2.446 50 30 BEEALN C/C(=N\O)c1nsc(Nc2ccccc2)n1 ZINC000005223183 343273852 /nfs/dbraw/zinc/27/38/52/343273852.db2.gz REXSKLYLZGMAFL-NTUHNPAUSA-N 0 2 234.284 2.480 50 30 BEEALN O=C(CC(=O)C(F)(F)F)c1ccco1 ZINC000100491999 384644819 /nfs/dbraw/zinc/64/48/19/384644819.db2.gz QVDATRAHKSAVQM-DAXSKMNVSA-N 0 2 206.119 2.467 50 30 BEEALN CC(C)Oc1ccc(C(O)=CC=O)cc1 ZINC000101835487 582536037 /nfs/dbraw/zinc/53/60/37/582536037.db2.gz BONWJBJVOHMVJN-UHFFFAOYSA-N 0 2 206.241 2.246 50 30 BEEALN Cc1cc(Cl)c2[nH]cc(C#N)c(=O)c2c1 ZINC000019507776 178061286 /nfs/dbraw/zinc/06/12/86/178061286.db2.gz WJXXYWLVISAFSY-UHFFFAOYSA-N 0 2 218.643 2.362 50 30 BEEALN O=[N+]([O-])c1cc(/C=N/O)ccc1Cl ZINC000100097597 187458277 /nfs/dbraw/zinc/45/82/77/187458277.db2.gz ONIQTTDQIOTCLD-RUDMXATFSA-N 0 2 200.581 2.056 50 30 BEEALN COc1cc(/C(Cl)=N/O)cc(OC)c1OC ZINC000013367372 371050238 /nfs/dbraw/zinc/05/02/38/371050238.db2.gz SJDHUOLOOCBDHF-BENRWUELSA-N 0 2 245.662 2.087 50 30 BEEALN CSc1nc(Cl)c(/C=N/O)c(Cl)n1 ZINC000067802498 383949608 /nfs/dbraw/zinc/94/96/08/383949608.db2.gz QNDOJFRYZPCHJA-XNWCZRBMSA-N 0 2 238.099 2.313 50 30 BEEALN N#CCCn1[nH]c(-c2ccccc2)cc1=O ZINC000100240974 384626120 /nfs/dbraw/zinc/62/61/20/384626120.db2.gz MKLARMJYBRGTLY-UHFFFAOYSA-N 0 2 213.240 2.169 50 30 BEEALN COC(=O)N1c2ccccc2C=CC1C#N ZINC000000237958 132313141 /nfs/dbraw/zinc/31/31/41/132313141.db2.gz XVEFIJORXXTITB-JTQLQIEISA-N 0 2 214.224 2.178 50 30 BEEALN COC(=O)N1c2ccccc2C=C[C@H]1C#N ZINC000000237958 132313144 /nfs/dbraw/zinc/31/31/44/132313144.db2.gz XVEFIJORXXTITB-JTQLQIEISA-N 0 2 214.224 2.178 50 30 BEEALN CCOC(=O)[C@@H](CCC#N)C(=O)c1ccccc1 ZINC000001706004 170250745 /nfs/dbraw/zinc/25/07/45/170250745.db2.gz BNHMUKSUHCFTQB-LBPRGKRZSA-N 0 2 245.278 2.352 50 30 BEEALN CCOC(=O)C(CCC#N)=C(O)c1ccccc1 ZINC000001706004 170250747 /nfs/dbraw/zinc/25/07/47/170250747.db2.gz BNHMUKSUHCFTQB-LBPRGKRZSA-N 0 2 245.278 2.352 50 30 BEEALN CCOC(=O)[C@H](CCC#N)C(=O)c1ccccc1 ZINC000002042873 170272784 /nfs/dbraw/zinc/27/27/84/170272784.db2.gz BNHMUKSUHCFTQB-GFCCVEGCSA-N 0 2 245.278 2.352 50 30 BEEALN CCOC(=O)C(CCC#N)=C(O)c1ccccc1 ZINC000002042873 170272785 /nfs/dbraw/zinc/27/27/85/170272785.db2.gz BNHMUKSUHCFTQB-GFCCVEGCSA-N 0 2 245.278 2.352 50 30 BEEALN CN(Cc1ccsc1)C(=O)C(C)(C)C#N ZINC000040543051 172908451 /nfs/dbraw/zinc/90/84/51/172908451.db2.gz JNMZGIMQRJRDKO-UHFFFAOYSA-N 0 2 222.313 2.256 50 30 BEEALN CC(C)(C)OC(=O)NOC(=O)OC(C)(C)C ZINC000002168009 342716510 /nfs/dbraw/zinc/71/65/10/342716510.db2.gz AGOSGCWATIJZHQ-UHFFFAOYSA-N 0 2 233.264 2.378 50 30 BEEALN C=CCNC(=O)c1cc(F)c(O)c(Cl)c1 ZINC000184170222 345939859 /nfs/dbraw/zinc/93/98/59/345939859.db2.gz GUQVFWFFZUGSSI-UHFFFAOYSA-N 0 2 229.638 2.101 50 30 BEEALN O=C(CC(=O)C(F)(F)F)c1ccccn1 ZINC000012505076 384323091 /nfs/dbraw/zinc/32/30/91/384323091.db2.gz FVPJCWDPQNYOQL-YVMONPNESA-N 0 2 217.146 2.269 50 30 BEEALN Cc1[nH][nH]c(=O)c1N=Nc1ccccc1Cl ZINC000095082638 384358440 /nfs/dbraw/zinc/35/84/40/384358440.db2.gz GCFOFUWHRPNGJP-UHFFFAOYSA-N 0 2 236.662 2.454 50 30 BEEALN CC(=O)C(C#N)=C(O)c1c(C)[nH]c2ccccc21 ZINC000121103363 384398467 /nfs/dbraw/zinc/39/84/67/384398467.db2.gz INBIDRKOHWHNJQ-NSHDSACASA-N 0 2 240.262 2.388 50 30 BEEALN N#C[C@H](C(=O)C1CC1)c1ccccc1[N+](=O)[O-] ZINC000536953723 387166538 /nfs/dbraw/zinc/16/65/38/387166538.db2.gz PBFGMAIVKBPGAT-JTQLQIEISA-N 0 2 230.223 2.181 50 30 BEEALN N#CC(C(=O)C1CC1)c1ccccc1[N+](=O)[O-] ZINC000536953723 387166545 /nfs/dbraw/zinc/16/65/45/387166545.db2.gz PBFGMAIVKBPGAT-JTQLQIEISA-N 0 2 230.223 2.181 50 30 BEEALN C=CC[N@H+](Cc1ccccc1F)[C@@H](C)C(=O)[O-] ZINC000262242507 135287585 /nfs/dbraw/zinc/28/75/85/135287585.db2.gz OEMGBXAMDXHZRM-JTQLQIEISA-N 0 2 237.274 2.287 50 30 BEEALN C=CC[N@@H+](Cc1ccccc1F)[C@@H](C)C(=O)[O-] ZINC000262242507 135287586 /nfs/dbraw/zinc/28/75/86/135287586.db2.gz OEMGBXAMDXHZRM-JTQLQIEISA-N 0 2 237.274 2.287 50 30 BEEALN C[C@@H](Sc1n[nH]c(=O)[nH]1)c1cccc(C#N)c1 ZINC000194632090 176010374 /nfs/dbraw/zinc/01/03/74/176010374.db2.gz WIMFOYCEOKHFSQ-SSDOTTSWSA-N 0 2 246.295 2.235 50 30 BEEALN CN/N=C/c1cc(Cl)cc(Cl)c1O ZINC000012368544 342850210 /nfs/dbraw/zinc/85/02/10/342850210.db2.gz IDFVXBKPCLYQIK-UUILKARUSA-N 0 2 219.071 2.252 50 30 BEEALN CC(C)(NO)/C(=N\O)c1ccc(Cl)cc1 ZINC000100079520 188149701 /nfs/dbraw/zinc/14/97/01/188149701.db2.gz XAONDMRWVLIAPK-XFXZXTDPSA-N 0 2 228.679 2.276 50 30 BEEALN CC(=O)C(C#N)=C(O)c1c(C)[nH]c2ccccc21 ZINC000121103509 384397563 /nfs/dbraw/zinc/39/75/63/384397563.db2.gz INBIDRKOHWHNJQ-LLVKDONJSA-N 0 2 240.262 2.388 50 30 BEEALN CCCCN1c2ccccc2C(=NO)C1=O ZINC000254705309 388351492 /nfs/dbraw/zinc/35/14/92/388351492.db2.gz VTDYYEHUKNYOKE-UHFFFAOYSA-N 0 2 218.256 2.012 50 30 BEEALN COC(=O)N1c2ccccc2C=CC1C#N ZINC000000237961 132313060 /nfs/dbraw/zinc/31/30/60/132313060.db2.gz XVEFIJORXXTITB-SNVBAGLBSA-N 0 2 214.224 2.178 50 30 BEEALN COC(=O)N1c2ccccc2C=C[C@@H]1C#N ZINC000000237961 132313061 /nfs/dbraw/zinc/31/30/61/132313061.db2.gz XVEFIJORXXTITB-SNVBAGLBSA-N 0 2 214.224 2.178 50 30 BEEALN COc1ccc(-c2cc(=O)n(CCC#N)[nH]2)cc1 ZINC000100647449 175032375 /nfs/dbraw/zinc/03/23/75/175032375.db2.gz OUZROYBDQJAFDE-UHFFFAOYSA-N 0 2 243.266 2.178 50 30 BEEALN O=CC(C(=O)C(F)(F)F)C(F)(F)F ZINC000004579483 384444535 /nfs/dbraw/zinc/44/45/35/384444535.db2.gz IAHLCSGMFNQPNF-UPHRSURJSA-N 0 2 208.057 2.122 50 30 BEEALN CCC[C@H](/C(=N/O)c1ccccc1)n1cncn1 ZINC000017282141 385541421 /nfs/dbraw/zinc/54/14/21/385541421.db2.gz HZKQVULAECMFRT-SIOXIVGBSA-N 0 2 244.298 2.498 50 30 BEEALN