smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)c(O)c(O)c1C 39245702 571914825 /nfs/dbraw/zinc/91/48/25/571914825.db2.gz NZEZVJPYSAXNTR-UHFFFAOYSA-N 0 0 152.193 2.023 40 10 AECBRN C[C@@H]1CCCC1=S 201450103 487017213 /nfs/dbraw/zinc/01/72/13/487017213.db2.gz VEGIFUPYUFYOIO-RXMQYKEDSA-N 0 0 114.213 2.176 40 10 AECBRN O=NN1CCCc2ccccc21 5045448 132181701 /nfs/dbraw/zinc/18/17/01/132181701.db2.gz FAWGKYZUQAMFJR-UHFFFAOYSA-O 0 0 163.200 2.118 40 10 AECBRN CC(=O)C(=O)c1ccc(C)cc1Cl 409199016 133441777 /nfs/dbraw/zinc/44/17/77/133441777.db2.gz GSSLCPAOQADYOE-UHFFFAOYSA-N 0 0 196.633 2.420 40 10 AECBRN C[C@H](O)c1ccc(/N=N/N(C)C)cc1 12433126 343031464 /nfs/dbraw/zinc/03/14/64/343031464.db2.gz BGNZQQLEBRHZQB-BVKVCPRXSA-N 0 0 193.250 2.300 40 10 AECBRN CN(C)/N=N/c1ccc(N(C)C)cc1 17173246 343046076 /nfs/dbraw/zinc/04/60/76/343046076.db2.gz LTAAPSYXIVWYBF-VAWYXSNFSA-N 0 0 192.266 2.313 40 10 AECBRN CN(C)/N=N/c1cccc([N+](=O)[O-])c1 100052887 343709784 /nfs/dbraw/zinc/70/97/84/343709784.db2.gz JKJVFVAYXDTCRD-MDZDMXLPSA-N 0 0 194.194 2.155 40 10 in-vitro AECBRN CN(C)/N=N\c1ccccc1[N+](=O)[O-] 104127141 343728943 /nfs/dbraw/zinc/72/89/43/343728943.db2.gz FUQCPAOOIOUZKI-KTKRTIGZSA-N 0 0 194.194 2.155 40 10 AECBRN CN=NNc1ccccc1 17837766 166071612 /nfs/dbraw/zinc/07/16/12/166071612.db2.gz MPEZFYGMDYORDA-UHFFFAOYSA-N 0 0 135.170 2.096 40 10 AECBRN CC(=O)c1ccc(N=NN(C)O)cc1 17143009 166321304 /nfs/dbraw/zinc/32/13/04/166321304.db2.gz KFPTYVNRQSUARZ-ZHACJKMWSA-N 0 0 193.206 2.209 40 10 AECBRN CC(=O)c1ccc(N=NN(C)C)cc1 104139371 166321938 /nfs/dbraw/zinc/32/19/38/166321938.db2.gz ZBVFWULSOYHNON-QXMHVHEDSA-N 0 0 191.234 2.450 40 10 AECBRN CC(=O)c1ccc(N=NN(C)O)cc1 104247446 166322400 /nfs/dbraw/zinc/32/24/00/166322400.db2.gz KFPTYVNRQSUARZ-KHPPLWFESA-N 0 0 193.206 2.209 40 10 AECBRN CC(=O)c1ccc(N=NN(C)C)cc1 16979788 166322672 /nfs/dbraw/zinc/32/26/72/166322672.db2.gz ZBVFWULSOYHNON-VAWYXSNFSA-N 0 0 191.234 2.450 40 10 AECBRN CC(=O)c1cccc(N=NN(C)C)c1 18126617 166327937 /nfs/dbraw/zinc/32/79/37/166327937.db2.gz VMYRCZKULMBPJA-VAWYXSNFSA-N 0 0 191.234 2.450 40 10 AECBRN CC(=O)c1cccc(N=NN(C)C)c1 104182337 166328027 /nfs/dbraw/zinc/32/80/27/166328027.db2.gz VMYRCZKULMBPJA-QXMHVHEDSA-N 0 0 191.234 2.450 40 10 AECBRN CCCc1cccc(O)c1O 2504 167105586 /nfs/dbraw/zinc/10/55/86/167105586.db2.gz GOZVFLWHGAXTPA-UHFFFAOYSA-N 0 0 152.193 2.050 40 10 AECBRN CCN(CC)/N=N\c1cccnc1 100191377 167161097 /nfs/dbraw/zinc/16/10/97/167161097.db2.gz MCAIXMIIMYVJOQ-QXMHVHEDSA-N 0 0 178.239 2.422 40 10 AECBRN CCN(CC)/N=N/c1cccnc1 1722409 167161629 /nfs/dbraw/zinc/16/16/29/167161629.db2.gz MCAIXMIIMYVJOQ-VAWYXSNFSA-N 0 0 178.239 2.422 40 10 AECBRN CCN(CC)c1ccc(OC)cc1N 57367211 167177000 /nfs/dbraw/zinc/17/70/00/167177000.db2.gz OQVTYTPRPQPLML-UHFFFAOYSA-N 0 0 194.278 2.124 40 10 AECBRN CCOC(=O)/N=N\C(C)(C)C 104391050 167321094 /nfs/dbraw/zinc/32/10/94/167321094.db2.gz AOIWWESGWZVJHS-HJWRWDBZSA-N 0 0 158.201 2.394 40 10 AECBRN CCOC([O-])=N[N+](=O)c1ccccc1 104193437 167341791 /nfs/dbraw/zinc/34/17/91/167341791.db2.gz PXLUEWJRYWSFLE-UHFFFAOYSA-N 0 0 194.190 2.437 40 10 AECBRN CCOC1=CC(=S)CCC1 39119317 167379621 /nfs/dbraw/zinc/37/96/21/167379621.db2.gz IZBLDURMOXQHOA-UHFFFAOYSA-N 0 0 156.250 2.461 40 10 AECBRN CC[C@@H](C)C(=O)Nc1ccc(N)cc1 8703418 167450936 /nfs/dbraw/zinc/45/09/36/167450936.db2.gz YPBKYGMPABIGIT-MRVPVSSYSA-N 0 0 192.262 2.253 40 10 AECBRN CN(C)/N=N/c1ccccc1[N+](=O)[O-] 18067787 167820600 /nfs/dbraw/zinc/82/06/00/167820600.db2.gz FUQCPAOOIOUZKI-MDZDMXLPSA-N 0 0 194.194 2.155 40 10 AECBRN COCCCCOc1ccc(N)cc1 8702445 168154920 /nfs/dbraw/zinc/15/49/20/168154920.db2.gz XUWNDKGLEYIJSD-UHFFFAOYSA-N 0 0 195.262 2.074 40 10 AECBRN COc1ccc(/N=N\N(C)C)cc1 100350065 168243848 /nfs/dbraw/zinc/24/38/48/168243848.db2.gz QPTMKAGSZAYAPZ-KHPPLWFESA-N 0 0 179.223 2.256 40 10 AECBRN COc1ccc(/N=N/N(C)C)cc1 17164809 168244272 /nfs/dbraw/zinc/24/42/72/168244272.db2.gz QPTMKAGSZAYAPZ-ZHACJKMWSA-N 0 0 179.223 2.256 40 10 AECBRN COc1ccc(C=S)c(C)c1 330232 168248915 /nfs/dbraw/zinc/24/89/15/168248915.db2.gz SSLZHBICMUJODA-UHFFFAOYSA-N 0 0 166.245 2.351 40 10 AECBRN COc1ccc(C=S)cc1 330169 168249200 /nfs/dbraw/zinc/24/92/00/168249200.db2.gz PSCGHQRKTJYCJO-UHFFFAOYSA-N 0 0 152.218 2.043 40 10 AECBRN COc1ccc(N(C)C2CC2)cc1 113514436 168254536 /nfs/dbraw/zinc/25/45/36/168254536.db2.gz JYADEGVSEQAABB-UHFFFAOYSA-N 0 0 177.247 2.294 40 10 AECBRN COc1cccc(C(=O)CN=[N+]=[N-])c1 107339262 168268197 /nfs/dbraw/zinc/26/81/97/168268197.db2.gz SHDXHQMKFOIWCS-UHFFFAOYSA-N 0 0 191.190 2.188 40 10 AECBRN CSC(=S)NCc1ccco1 36644062 168296592 /nfs/dbraw/zinc/29/65/92/168296592.db2.gz DIWADWCUTPPHLY-UHFFFAOYSA-N 0 0 187.289 2.017 40 10 AECBRN CSC(=S)NCc1ccccc1 2033962 168296655 /nfs/dbraw/zinc/29/66/55/168296655.db2.gz JUTAFHRHNRXJPU-UHFFFAOYSA-N 0 0 197.328 2.424 40 10 AECBRN C[C@@H](O)c1ccc(/N=N/N(C)C)cc1 17142616 168399456 /nfs/dbraw/zinc/39/94/56/168399456.db2.gz BGNZQQLEBRHZQB-MDBUJETNSA-N 0 0 193.250 2.300 40 10 AECBRN C[C@@H](O)c1ccc(/N=N\N(C)C)cc1 104243304 168399683 /nfs/dbraw/zinc/39/96/83/168399683.db2.gz BGNZQQLEBRHZQB-RWKJSZNZSA-N 0 0 193.250 2.300 40 10 AECBRN C[C@@H]1C[C@@H]1COc1ccc(N)cc1 85391682 168469961 /nfs/dbraw/zinc/46/99/61/168469961.db2.gz RIFFRIFMJKBZDW-RKDXNWHRSA-N 0 0 177.247 2.304 40 10 AECBRN C[C@@H]1C[C@H]1COc1ccc(N)cc1 85391686 168477657 /nfs/dbraw/zinc/47/76/57/168477657.db2.gz RIFFRIFMJKBZDW-BDAKNGLRSA-N 0 0 177.247 2.304 40 10 AECBRN C[C@H](O)c1ccc(/N=N\N(C)C)cc1 104243299 168587288 /nfs/dbraw/zinc/58/72/88/168587288.db2.gz BGNZQQLEBRHZQB-WYNUBKAASA-N 0 0 193.250 2.300 40 10 AECBRN C[C@H]1CCCC1=S 201450135 168596442 /nfs/dbraw/zinc/59/64/42/168596442.db2.gz VEGIFUPYUFYOIO-YFKPBYRVSA-N 0 0 114.213 2.176 40 10 AECBRN N=C1C(=O)C23CC=CCC12CC=CC3 104153855 169143797 /nfs/dbraw/zinc/14/37/97/169143797.db2.gz AKWXQEJBEGGZOQ-UHFFFAOYSA-N 0 0 187.242 2.262 40 10 AECBRN Nc1ccc(COCC(F)F)cc1 37755390 169291573 /nfs/dbraw/zinc/29/15/73/169291573.db2.gz QZVGALBGOHTYRC-UHFFFAOYSA-N 0 0 187.189 2.051 40 10 AECBRN Nc1ccc(OCCCCF)cc1 96509175 169292233 /nfs/dbraw/zinc/29/22/33/169292233.db2.gz YDJXNBNXZDMJKV-UHFFFAOYSA-N 0 0 183.226 2.397 40 10 AECBRN Nc1ccc(OC2CCC2)cc1 50519006 169292702 /nfs/dbraw/zinc/29/27/02/169292702.db2.gz UVCRFFUWMKDYBO-UHFFFAOYSA-N 0 0 163.220 2.200 40 10 AECBRN Nc1ccc(OCCCF)cc1 39333867 169292985 /nfs/dbraw/zinc/29/29/85/169292985.db2.gz ROFDNAMKBKZAQZ-UHFFFAOYSA-N 0 0 169.199 2.007 40 10 AECBRN Nc1ccc(OCC2CCC2)cc1 72210059 169293159 /nfs/dbraw/zinc/29/31/59/169293159.db2.gz ZGCBYAZYTMKOKA-UHFFFAOYSA-N 0 0 177.247 2.448 40 10 AECBRN Nc1nonc1/N=N/c1ccccc1 3895449 169311633 /nfs/dbraw/zinc/31/16/33/169311633.db2.gz HTPULZTXSBTWIU-ZHACJKMWSA-N 0 0 189.178 2.067 40 10 AECBRN O=CC(Cl)C(=O)Nc1ccccc1 104168118 169332209 /nfs/dbraw/zinc/33/22/09/169332209.db2.gz SQZZOYVRUYWCKF-SOFGYWHQSA-N 0 0 197.621 2.263 40 10 AECBRN O=CC(Cl)C(=O)Nc1ccccc1 104168124 169332647 /nfs/dbraw/zinc/33/26/47/169332647.db2.gz SQZZOYVRUYWCKF-VURMDHGXSA-N 0 0 197.621 2.263 40 10 AECBRN O=C1c2ccccc2C(=O)c2occc21 5934736 169393429 /nfs/dbraw/zinc/39/34/29/169393429.db2.gz QMKMOPXRLXYBLI-UHFFFAOYSA-N 0 0 198.177 2.055 40 10 AECBRN c1ccc(/N=N/N2CCOCC2)cc1 12403044 169475201 /nfs/dbraw/zinc/47/52/01/169475201.db2.gz YEIJBNMGYCYMKI-VAWYXSNFSA-N 0 0 191.234 2.018 40 10 AECBRN CC(C)(C)C(=O)C(=O)C(C)(C)C 1648366 170998922 /nfs/dbraw/zinc/99/89/22/170998922.db2.gz HYUPEESAUWXGDW-UHFFFAOYSA-N 0 0 170.252 2.217 40 10 AECBRN Nc1ccc(Cc2cccnc2)cc1 8764113 171022435 /nfs/dbraw/zinc/02/24/35/171022435.db2.gz XYZKXQHSXCNURY-UHFFFAOYSA-N 0 0 184.242 2.255 40 10 in-vitro AECBRN COc1ccccc1C(=O)CN=[N+]=[N-] 59130097 171185170 /nfs/dbraw/zinc/18/51/70/171185170.db2.gz LYBQLVHZDNTIIM-UHFFFAOYSA-N 0 0 191.190 2.188 40 10 AECBRN Nc1ccc(Cn2cccc2)cc1 37666373 171217117 /nfs/dbraw/zinc/21/71/17/171217117.db2.gz ILMNNLNRNDQVLX-UHFFFAOYSA-N 0 0 172.231 2.119 40 10 AECBRN S=C(C1CC1)C1CC1 32297271 171217185 /nfs/dbraw/zinc/21/71/85/171217185.db2.gz KFENTQGFOBLHNN-UHFFFAOYSA-N 0 0 126.224 2.176 40 10 AECBRN CNC1=CC(=S)CC(C)(C)C1 139344812 204020999 /nfs/dbraw/zinc/02/09/99/204020999.db2.gz AIRNYBPNMQZEPB-UHFFFAOYSA-N 0 0 169.293 2.280 40 10 AECBRN c1c[nH]c(/N=N/c2nccs2)n1 5387779 207350789 /nfs/dbraw/zinc/35/07/89/207350789.db2.gz NPTZFMUFTOKRKJ-ZHACJKMWSA-N 0 0 179.208 2.282 40 10 AECBRN CC1=C/C(=C/c2ccco2)C(=O)O1 81525 342925864 /nfs/dbraw/zinc/92/58/64/342925864.db2.gz XCVQQBHDOYUYDL-VURMDHGXSA-N 0 0 176.171 2.124 40 10 AECBRN CCC1(C)C(=O)c2ccccc2C1=O 404981 342938919 /nfs/dbraw/zinc/93/89/19/342938919.db2.gz GMABAYKYOVAXTD-UHFFFAOYSA-N 0 0 188.226 2.482 40 10 AECBRN Cc1cc(Cl)cc(O)c1O 901779 342941994 /nfs/dbraw/zinc/94/19/94/342941994.db2.gz DEMKYMVOIBWYAM-UHFFFAOYSA-N 0 0 158.584 2.060 40 10 in-vitro AECBRN CCCCc1ccc(O)c(O)c1O 1676259 342957234 /nfs/dbraw/zinc/95/72/34/342957234.db2.gz GQXLTCORASWCDH-UHFFFAOYSA-N 0 0 182.219 2.146 40 10 AECBRN CC(C)c1ccc(O)c(O)c1 1691297 342959082 /nfs/dbraw/zinc/95/90/82/342959082.db2.gz WYVMDJWLFVQZAL-UHFFFAOYSA-N 0 0 152.193 2.221 40 10 in-vitro AECBRN CC1=CSC(C)C1=O 2546111 342975894 /nfs/dbraw/zinc/97/58/94/342975894.db2.gz HQAKWHSNHXGQPA-UHFFFAOYSA-N 0 0 128.196 2.071 40 10 AECBRN CC[C@H](C)C(=O)Nc1ccc(N)cc1 8703419 343020438 /nfs/dbraw/zinc/02/04/38/343020438.db2.gz YPBKYGMPABIGIT-QMMMGPOBSA-N 0 0 192.262 2.253 40 10 AECBRN CNC(=O)/N=N/c1ccccc1 12495905 343031442 /nfs/dbraw/zinc/03/14/42/343031442.db2.gz ZJZQADFBEOJBOZ-ZHACJKMWSA-N 0 0 163.180 2.110 40 10 AECBRN CN(C)/N=N/c1ccccc1 16891895 343044622 /nfs/dbraw/zinc/04/46/22/343044622.db2.gz LLROQAGEAVDYFP-MDZDMXLPSA-N 0 0 149.197 2.247 40 10 in-vitro AECBRN CN(C)/N=N\c1cccc([N+](=O)[O-])c1 17354239 343046394 /nfs/dbraw/zinc/04/63/94/343046394.db2.gz JKJVFVAYXDTCRD-KTKRTIGZSA-N 0 0 194.194 2.155 40 10 AECBRN [N-]=[N+]=NCCCCN=[N+]=[N-] 34108639 343110468 /nfs/dbraw/zinc/11/04/68/343110468.db2.gz AZWIJYAGFOFYIL-UHFFFAOYSA-N 0 0 140.150 2.387 40 10 in-vitro AECBRN C[C@H]1C[C@@H]1COc1ccc(N)cc1 85391684 343642604 /nfs/dbraw/zinc/64/26/04/343642604.db2.gz RIFFRIFMJKBZDW-DTWKUNHWSA-N 0 0 177.247 2.304 40 10 AECBRN C[C@H]1C[C@H]1COc1ccc(N)cc1 85391687 343642634 /nfs/dbraw/zinc/64/26/34/343642634.db2.gz RIFFRIFMJKBZDW-IUCAKERBSA-N 0 0 177.247 2.304 40 10 AECBRN C[C@H]1CC(=O)c2ccccc2C1=O 100072829 343710356 /nfs/dbraw/zinc/71/03/56/343710356.db2.gz VPWMMLBIETXMJW-ZETCQYMHSA-N 0 0 174.199 2.092 40 10 AECBRN CN(C)/N=N/c1ccc([N+](=O)[O-])cc1 100257683 343714117 /nfs/dbraw/zinc/71/41/17/343714117.db2.gz KUUFZOFMKVIAAW-MDZDMXLPSA-N 0 0 194.194 2.155 40 10 AECBRN CN(C)c1ccc(/N=N\C#N)cc1 104182916 343729545 /nfs/dbraw/zinc/72/95/45/343729545.db2.gz VSEQTKCUALVEDY-QXMHVHEDSA-N 0 0 174.207 2.317 40 10 AECBRN CN(C)c1ccc(/N=N/C#N)cc1 104182920 343729662 /nfs/dbraw/zinc/72/96/62/343729662.db2.gz VSEQTKCUALVEDY-VAWYXSNFSA-N 0 0 174.207 2.317 40 10 AECBRN CNC(=O)/N=N\c1ccccc1 104224953 343729888 /nfs/dbraw/zinc/72/98/88/343729888.db2.gz ZJZQADFBEOJBOZ-KHPPLWFESA-N 0 0 163.180 2.110 40 10 AECBRN CC(C)c1ccc(O)c([C@H](C)NN)c1 104560112 343732338 /nfs/dbraw/zinc/73/23/38/343732338.db2.gz GRWPIRBULWCWTF-QMMMGPOBSA-N 0 0 194.278 2.040 40 10 AECBRN CC(C)c1ccc(O)c([C@@H](C)NN)c1 104560107 343732478 /nfs/dbraw/zinc/73/24/78/343732478.db2.gz GRWPIRBULWCWTF-MRVPVSSYSA-N 0 0 194.278 2.040 40 10 AECBRN CN(C)/C=C/C(=S)c1ccccc1 135886026 343970425 /nfs/dbraw/zinc/97/04/25/343970425.db2.gz PKTQRUZTRBYBPI-CMDGGOBGSA-N 0 0 191.299 2.480 40 10 AECBRN CC(=S)CC(F)(F)F 165859486 344271443 /nfs/dbraw/zinc/27/14/43/344271443.db2.gz VPRGMSHUFQTGPH-UHFFFAOYSA-N 0 0 142.145 2.329 40 10 AECBRN Cc1ccc(CO)n1-c1ccccc1 223746952 344463228 /nfs/dbraw/zinc/46/32/28/344463228.db2.gz VWKGPQDKKNHQOH-UHFFFAOYSA-N 0 0 187.242 2.278 40 10 AECBRN c1ccc2c(c1)NCCCCN2 6732198 351354207 /nfs/dbraw/zinc/35/42/07/351354207.db2.gz RFRZYBRMESKXKP-UHFFFAOYSA-N 0 0 162.236 2.304 40 10 AECBRN CCOC(=O)/N=N/C(C)(C)C 18102744 351385094 /nfs/dbraw/zinc/38/50/94/351385094.db2.gz AOIWWESGWZVJHS-CMDGGOBGSA-N 0 0 158.201 2.394 40 10 AECBRN C[C@@H]1CC(=O)c2ccccc2C1=O 100072828 351689119 /nfs/dbraw/zinc/68/91/19/351689119.db2.gz VPWMMLBIETXMJW-SSDOTTSWSA-N 0 0 174.199 2.092 40 10 AECBRN CC(C)C1C(=O)c2ccccc2C1=O 101463292 351705315 /nfs/dbraw/zinc/70/53/15/351705315.db2.gz HHKUMLHELDDMIR-UHFFFAOYSA-N 0 0 188.226 2.338 40 10 AECBRN [N-]=[N+]=NCC(=O)c1ccc(F)c(F)c1 104100611 351709791 /nfs/dbraw/zinc/70/97/91/351709791.db2.gz UXCAHXMHLNNKMW-UHFFFAOYSA-N 0 0 197.144 2.458 40 10 AECBRN [N-]=[N+]=NCC(=O)c1ccccc1F 107339240 351719005 /nfs/dbraw/zinc/71/90/05/351719005.db2.gz PUVXRICGFWGJBH-UHFFFAOYSA-N 0 0 179.154 2.319 40 10 AECBRN CC(=S)Cc1ccncc1 145464669 351748583 /nfs/dbraw/zinc/74/85/83/351748583.db2.gz SDBSFRZVDKBSCB-UHFFFAOYSA-N 0 0 151.234 2.014 40 10 AECBRN O=C1CSC2=C1CCCC2 218693158 409514375 /nfs/dbraw/zinc/51/43/75/409514375.db2.gz OZRJZXYWZIDEQU-UHFFFAOYSA-N 0 0 154.234 2.333 40 10 AECBRN CC(=S)C1=CCCS1 228950641 518497970 /nfs/dbraw/zinc/49/79/70/518497970.db2.gz AVIRSSOZGKFBLC-UHFFFAOYSA-N 0 0 144.264 2.397 40 10 AECBRN