smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC12CC(C(F)(F)F)(C1)C2 407985678 532988552 /nfs/dbraw/zinc/98/85/52/532988552.db2.gz IANCWMHZPDCENN-UHFFFAOYSA-N 0 0 160.138 2.352 40 30 AEEBRN CC(C)/C=C/C(=O)C(C)C 5358273 537776472 /nfs/dbraw/zinc/77/64/72/537776472.db2.gz FXHCGFPVKLZHCE-AATRIKPKSA-N 0 0 140.226 2.424 40 30 AEEBRN C#Cc1ccnc2ccc(F)cc12 685937533 537812588 /nfs/dbraw/zinc/81/25/88/537812588.db2.gz JEMSHGQYSOMMMK-UHFFFAOYSA-N 0 0 171.174 2.355 40 30 AEEBRN C#Cc1ccnc2c(OC)cccc12 685937145 537812816 /nfs/dbraw/zinc/81/28/16/537812816.db2.gz JVJJBLDLJLPFBN-UHFFFAOYSA-N 0 0 183.210 2.225 40 30 AEEBRN C#Cc1ccnc2ccc(OC)cc12 685936976 537813144 /nfs/dbraw/zinc/81/31/44/537813144.db2.gz GKNSZBRQHVTBCP-UHFFFAOYSA-N 0 0 183.210 2.225 40 30 AEEBRN C#Cc1ccnc2c(F)cccc12 685937175 537813885 /nfs/dbraw/zinc/81/38/85/537813885.db2.gz CCCUDSGLFBXTNO-UHFFFAOYSA-N 0 0 171.174 2.355 40 30 AEEBRN C#Cc1cccc(NC(=O)/C=C/C)c1 41637275 537839110 /nfs/dbraw/zinc/83/91/10/537839110.db2.gz FJDZMRLCNUHBEE-ZZXKWVIFSA-N 0 0 185.226 2.183 40 30 AEEBRN COc1ccc(F)cc1C1(C#N)CC1 84452535 537911033 /nfs/dbraw/zinc/91/10/33/537911033.db2.gz QJAVJZWOJZAISY-UHFFFAOYSA-N 0 0 191.205 2.389 40 30 AEEBRN C=CCc1cc(F)ccc1C#N 669382969 538446598 /nfs/dbraw/zinc/44/65/98/538446598.db2.gz PSZCMWBNHBJRSY-UHFFFAOYSA-N 0 0 161.179 2.426 40 30 AEEBRN O=C[C@@H]1CCCCC1(F)F 107265709 573459547 /nfs/dbraw/zinc/45/95/47/573459547.db2.gz BQJFCQYQHLABBQ-LURJTMIESA-N 0 0 148.152 2.011 40 30 AEEBRN C=CCc1ccc(C(=O)N(C)C)cc1 1249951842 765412518 /nfs/dbraw/zinc/41/25/18/765412518.db2.gz NPWHIKFKHDNGBH-UHFFFAOYSA-N 0 0 189.258 2.117 40 30 AEEBRN C=CCc1ccc(C(=O)NCC)cc1 1249954191 765417888 /nfs/dbraw/zinc/41/78/88/765417888.db2.gz UZUGJZAFPCGKAL-UHFFFAOYSA-N 0 0 189.258 2.165 40 30 AEEBRN COc1ccc(C2CC2)c(C#N)c1 1250034963 765449035 /nfs/dbraw/zinc/44/90/35/765449035.db2.gz PNSDFEPONBAJRG-UHFFFAOYSA-N 0 0 173.215 2.444 40 30 AEEBRN CC1=CC(=O)[C@@]2(C(C)C)C[C@@H]12 967599 560180039 /nfs/dbraw/zinc/18/00/39/560180039.db2.gz LTTVJAQLCIHAFV-WCBMZHEXSA-N 0 0 150.221 2.178 40 30 in-vitro AEEBRN CCOP(=O)(C#CCl)OCC 24494853 1169062944 /nfs/dbraw/zinc/06/29/44/1169062944.db2.gz NMWLXAQAGQTPLD-UHFFFAOYSA-N 0 0 196.570 2.410 40 30 AEEBRN COc1ccc(C#CCl)cc1 32299376 1169065778 /nfs/dbraw/zinc/06/57/78/1169065778.db2.gz ILJZGRRJJPWXBR-UHFFFAOYSA-N 0 0 166.607 2.243 40 30 AEEBRN C#CC(=O)c1cccc(Cl)c1 83943739 1169116703 /nfs/dbraw/zinc/11/67/03/1169116703.db2.gz VCEAMNKSXOWMAI-UHFFFAOYSA-N 0 0 164.591 2.156 40 30 AEEBRN C#CC(=O)c1ccccc1Cl 83944025 1169116926 /nfs/dbraw/zinc/11/69/26/1169116926.db2.gz USSQLTLIWQNTQD-UHFFFAOYSA-N 0 0 164.591 2.156 40 30 AEEBRN C[Si](C)(C)C#Cc1nccs1 170020696 673972647 /nfs/dbraw/zinc/97/26/47/673972647.db2.gz UIIGJDCKUSIJQQ-UHFFFAOYSA-N 0 0 181.336 2.372 40 30 AEEBRN C#Cc1c(F)c(F)c(C#C)c(F)c1F 144009126 1169217311 /nfs/dbraw/zinc/21/73/11/1169217311.db2.gz QJJLSELTIPKIEV-UHFFFAOYSA-N 0 0 198.118 2.206 40 30 AEEBRN N#CC12CC(C(F)(F)F)(C1)C2 216591856 1169336346 /nfs/dbraw/zinc/33/63/46/1169336346.db2.gz LMRZHBARFAIVCG-UHFFFAOYSA-N 0 0 161.126 2.243 40 30 AEEBRN Fc1cccc(C#CCl)c1 217656763 1169339446 /nfs/dbraw/zinc/33/94/46/1169339446.db2.gz KLTWRLFWPLZRER-UHFFFAOYSA-N 0 0 154.571 2.374 40 30 AEEBRN CC(C)(C=O)C12CC(C1)C2 238155914 1169418015 /nfs/dbraw/zinc/41/80/15/1169418015.db2.gz WWHUWFTUYDWMFA-UHFFFAOYSA-N 0 0 138.210 2.012 40 30 AEEBRN Cn1c(C#N)cc2nc(Cl)ccc21 259970150 1169446255 /nfs/dbraw/zinc/44/62/55/1169446255.db2.gz DGAGPZAOFDWKOT-UHFFFAOYSA-N 0 0 191.621 2.098 40 30 AEEBRN Cn1cc(C#N)c2ccnc(Cl)c21 260313870 1169447467 /nfs/dbraw/zinc/44/74/67/1169447467.db2.gz JWRNXLAGLGVWAQ-UHFFFAOYSA-N 0 0 191.621 2.098 40 30 AEEBRN N#Cc1c[nH]c2cncc(Cl)c12 260347322 1169447527 /nfs/dbraw/zinc/44/75/27/1169447527.db2.gz YVXSBXXTCQIHPC-UHFFFAOYSA-N 0 0 177.594 2.088 40 30 AEEBRN Cn1cc(C#N)c2nc(Cl)ccc21 260481284 1169448337 /nfs/dbraw/zinc/44/83/37/1169448337.db2.gz SWAGZFZIFNKVLB-UHFFFAOYSA-N 0 0 191.621 2.098 40 30 AEEBRN N#Cc1cc2[nH]ccc(Cl)c-2n1 260339413 1169449353 /nfs/dbraw/zinc/44/93/53/1169449353.db2.gz GIAGXHXRIZJNFI-UHFFFAOYSA-N 0 0 177.594 2.088 40 30 AEEBRN Cn1cc(C#N)c2cc(Cl)ncc21 261173804 1169453972 /nfs/dbraw/zinc/45/39/72/1169453972.db2.gz BFRSPBHUYAAGSK-UHFFFAOYSA-N 0 0 191.621 2.098 40 30 AEEBRN COc1ccc(C2CC2)cc1C#N 261178186 1169454428 /nfs/dbraw/zinc/45/44/28/1169454428.db2.gz DBQGIXGONXHNPC-UHFFFAOYSA-N 0 0 173.215 2.444 40 30 AEEBRN N#Cc1c[nH]c2c(Cl)nccc12 261210054 1169456545 /nfs/dbraw/zinc/45/65/45/1169456545.db2.gz OYRZYYCVGNRREU-UHFFFAOYSA-N 0 0 177.594 2.088 40 30 AEEBRN N#CC1CC(C(F)(F)F)C1 606301465 1169695032 /nfs/dbraw/zinc/69/50/32/1169695032.db2.gz VRMDYBHMHOZRRF-UHFFFAOYSA-N 0 0 149.115 2.098 40 30 AEEBRN C=C(C)C1C=C[C@](C)(O)CC1 1560407493 1170662519 /nfs/dbraw/zinc/66/25/19/1170662519.db2.gz KCCWLKYZGQEFNI-JTQLQIEISA-N 0 0 151.229 2.238 40 30 AEEBRN C#CC1CCCN1C(=O)OC(C)(C)C 1560406155 1170663243 /nfs/dbraw/zinc/66/32/43/1170663243.db2.gz GKHSVOQMUVHZSI-UHFFFAOYSA-N 0 0 194.254 2.182 40 30 AEEBRN CC[C@@H](C#N)NCc1ccccc1 37939447 571815223 /nfs/dbraw/zinc/81/52/23/571815223.db2.gz ADSJFWPQMKSORW-NSHDSACASA-N 0 0 174.247 2.078 40 30 AEEBRN CC[C@H](C#N)NCc1ccccc1 37939448 571817755 /nfs/dbraw/zinc/81/77/55/571817755.db2.gz ADSJFWPQMKSORW-LLVKDONJSA-N 0 0 174.247 2.078 40 30 AEEBRN CC(C)(C)c1cc(C#N)ccc1N 164835231 571900918 /nfs/dbraw/zinc/90/09/18/571900918.db2.gz OHFQJRBPQHEPBX-UHFFFAOYSA-N 0 0 174.247 2.438 40 30 AEEBRN Cc1ccoc1CS 39345793 571923581 /nfs/dbraw/zinc/92/35/81/571923581.db2.gz KEFXLWKSKONRCZ-UHFFFAOYSA-N 0 0 128.196 2.018 40 30 AEEBRN CCc1cccc(OCC#N)c1 11834400 571957158 /nfs/dbraw/zinc/95/71/58/571957158.db2.gz NZLAJDZMEDIAAK-UHFFFAOYSA-N 0 0 161.204 2.151 40 30 AEEBRN CC(=NO)C1C(=O)CC(C)(C)CC1=O 16739557 572077794 /nfs/dbraw/zinc/07/77/94/572077794.db2.gz VEWVFNGNIGXFOU-IZZDOVSWSA-N 0 0 197.234 2.038 40 30 AEEBRN CCOC(=O)C[C@H](C#N)CC(C)C 90463036 572466530 /nfs/dbraw/zinc/46/65/30/572466530.db2.gz WBQBMWWPFBMMOD-SECBINFHSA-N 0 0 183.251 2.125 40 30 AEEBRN Cc1cc(C#N)c(F)c(F)c1F 75838791 572902231 /nfs/dbraw/zinc/90/22/31/572902231.db2.gz YGPGEONJNJEVRH-UHFFFAOYSA-N 0 0 171.121 2.284 40 30 AEEBRN CC(C)(C(=O)CC#N)C(F)(F)F 115032894 573152189 /nfs/dbraw/zinc/15/21/89/573152189.db2.gz LWSQHOCSKGCLKL-UHFFFAOYSA-N 0 0 179.141 2.058 40 30 AEEBRN Cc1cc(C#N)cnc1OC(C)C 306908806 573300811 /nfs/dbraw/zinc/30/08/11/573300811.db2.gz GQTZQGARVQVJBW-UHFFFAOYSA-N 0 0 176.219 2.049 40 30 AEEBRN N#CCn1ccc2cc(Cl)cnc21 144217381 573443709 /nfs/dbraw/zinc/44/37/09/573443709.db2.gz QJAAIPGFDSJPRT-UHFFFAOYSA-N 0 0 191.621 2.213 40 30 AEEBRN N#CCn1ccc2c(Cl)ccnc21 238507855 573761822 /nfs/dbraw/zinc/76/18/22/573761822.db2.gz DLVPTSKURKVCMB-UHFFFAOYSA-N 0 0 191.621 2.213 40 30 AEEBRN Cc1c([N+](=O)[O-])ccc(Cl)c1C#N 79417791 573829112 /nfs/dbraw/zinc/82/91/12/573829112.db2.gz UVBLYZRPSXSSQT-UHFFFAOYSA-N 0 0 196.593 2.428 40 30 AEEBRN N#CCCc1ccc([N+](=O)[O-])c(F)c1 87226080 573833247 /nfs/dbraw/zinc/83/32/47/573833247.db2.gz BCXXAMVHDXPHCC-UHFFFAOYSA-N 0 0 194.165 2.190 40 30 AEEBRN C/C=C\C(=O)CCCC 5308209 574412499 /nfs/dbraw/zinc/41/24/99/574412499.db2.gz FMDLEUPBHMCPQV-XQRVVYSFSA-N 0 0 126.199 2.322 40 30 endogenous,in-man AEEBRN CC(=O)/C=C\C=C(C)C 14591922 574413555 /nfs/dbraw/zinc/41/35/55/574413555.db2.gz KSKXSFZGARKWOW-XQRVVYSFSA-N 0 0 124.183 2.098 40 30 endogenous,in-man AEEBRN C[C@H]1CCCC/C1=N/N(C)C 104246750 486918272 /nfs/dbraw/zinc/91/82/72/486918272.db2.gz KOJISORPGDYQQL-HHHOFRBGSA-N 0 0 154.257 2.114 40 30 AEEBRN C[C@@H]1CCCC/C1=N/N(C)C 104246744 486918336 /nfs/dbraw/zinc/91/83/36/486918336.db2.gz KOJISORPGDYQQL-SREPSJJZSA-N 0 0 154.257 2.114 40 30 AEEBRN CC(C)[C@H]1CC[C@H](C)C/C1=N\N 196709969 487012536 /nfs/dbraw/zinc/01/25/36/487012536.db2.gz VRHGLODXIVTURM-SVVCOPCHSA-N 0 0 168.284 2.393 40 30 AEEBRN CCn1cc(C#C[Si](C)(C)C)cn1 203600059 487019342 /nfs/dbraw/zinc/01/93/42/487019342.db2.gz FZYQNMLHRFGTDY-UHFFFAOYSA-N 0 0 192.338 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188.230 2.275 40 30 AEEBRN N#CC(C#N)c1ccc2ccccc2n1 5332253 1188765264 /nfs/dbraw/zinc/76/52/64/1188765264.db2.gz NTVVLLHKCZJVKS-UHFFFAOYSA-N 0 0 193.209 2.366 40 30 AEEBRN COc1ccc2cc(C#N)ccc2n1 59219207 1188771589 /nfs/dbraw/zinc/77/15/89/1188771589.db2.gz FYHRFFZLPUDBQQ-UHFFFAOYSA-N 0 0 184.198 2.115 40 30 AEEBRN N#Cc1c(F)cc(F)c(F)c1F 114634067 1188777970 /nfs/dbraw/zinc/77/79/70/1188777970.db2.gz XWDUWNUFQUWNNG-UHFFFAOYSA-N 0 0 175.084 2.115 40 30 AEEBRN C/C(=N\N)c1cc(Cl)c(C)cc1O 306245707 1188797133 /nfs/dbraw/zinc/79/71/33/1188797133.db2.gz WFPJVHDJDDFPCJ-WUXMJOGZSA-N 0 0 198.653 2.037 40 30 AEEBRN O=CCC1CC(C(F)(F)F)C1 306828828 1188802660 /nfs/dbraw/zinc/80/26/60/1188802660.db2.gz GKCNNXCJFWINJJ-UHFFFAOYSA-N 0 0 166.142 2.164 40 30 AEEBRN CC1(C)CC(CC=O)C1 307042947 1188804562 /nfs/dbraw/zinc/80/45/62/1188804562.db2.gz SNFNLHNHRQAMOD-UHFFFAOYSA-N 0 0 126.199 2.012 40 30 AEEBRN Cc1nn(C)c(C)c1[C@H](C)S 45168747 697620795 /nfs/dbraw/zinc/62/07/95/697620795.db2.gz 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/nfs/dbraw/zinc/80/39/97/168803997.db2.gz CYXCYDJPJFMZOD-UXBLZVDNSA-N 0 0 149.193 2.112 40 30 AEEBRN Cc1ccc(C)c(OCC#N)c1 11834366 168805652 /nfs/dbraw/zinc/80/56/52/168805652.db2.gz LWBZATXEHLSWHU-UHFFFAOYSA-N 0 0 161.204 2.206 40 30 AEEBRN Cc1ccc(COC[C@@H]2CO2)cc1C 95096177 168816239 /nfs/dbraw/zinc/81/62/39/168816239.db2.gz ZNXWGPUWLKTNJV-GFCCVEGCSA-N 0 0 192.258 2.219 40 30 AEEBRN Cc1ccc(F)c(OCC#N)c1 78946275 168819118 /nfs/dbraw/zinc/81/91/18/168819118.db2.gz PYIPJEKKMVNDID-UHFFFAOYSA-N 0 0 165.167 2.037 40 30 AEEBRN Cc1ccc(F)c(C(=O)CC#N)c1 52983419 168819415 /nfs/dbraw/zinc/81/94/15/168819415.db2.gz XAKNEFAYDVNLBV-UHFFFAOYSA-N 0 0 177.178 2.231 40 30 AEEBRN Cc1ccc(OCC#N)cc1C 11834369 168830061 /nfs/dbraw/zinc/83/00/61/168830061.db2.gz IVGLPTBKWILATO-UHFFFAOYSA-N 0 0 161.204 2.206 40 30 AEEBRN Cc1cccc([C@@H](C)OC[C@H]2CO2)c1 95096341 168872559 /nfs/dbraw/zinc/87/25/59/168872559.db2.gz MBMXESSYPJEVFH-PWSUYJOCSA-N 0 0 192.258 2.471 40 30 AEEBRN Cc1cccc2[nH]cc(/C=N/O)c12 83308146 168876781 /nfs/dbraw/zinc/87/67/81/168876781.db2.gz WCBZFYGYVHUSEI-WUXMJOGZSA-N 0 0 174.203 2.284 40 30 AEEBRN Cc1cccc2[nH]cc(C#N)c12 26895391 168876862 /nfs/dbraw/zinc/87/68/62/168876862.db2.gz RNMNPUCOFMWLLO-UHFFFAOYSA-N 0 0 156.188 2.348 40 30 AEEBRN Cc1ccccc1NN=C(C#N)C#N 104331488 168882755 /nfs/dbraw/zinc/88/27/55/168882755.db2.gz PGANELMIKKGCBI-YPKPFQOOSA-N 0 0 184.202 2.494 40 30 AEEBRN Cc1ccccc1[C@]1(C)CO1 55032416 168885110 /nfs/dbraw/zinc/88/51/10/168885110.db2.gz GHSOOKMOCSBFRI-JTQLQIEISA-N 0 0 148.205 2.240 40 30 AEEBRN Cc1n[nH]c(C)c1/N=C/c1ccco1 100107105 168924025 /nfs/dbraw/zinc/92/40/25/168924025.db2.gz UJJZDJIEBQOUKG-IZZDOVSWSA-N 0 0 189.218 2.370 40 30 AEEBRN Cc1nc2ccccc2cc1C#N 13162909 168958081 /nfs/dbraw/zinc/95/80/81/168958081.db2.gz FYIDOXAVHGPMLM-UHFFFAOYSA-N 0 0 168.199 2.415 40 30 AEEBRN Cc1nn(C)c(C)c1[C@@H](C)S 45168745 168981684 /nfs/dbraw/zinc/98/16/84/168981684.db2.gz TVIRACHVGYTIRZ-SSDOTTSWSA-N 0 0 170.281 2.028 40 30 AEEBRN Cc1noc2c1/C(=N\O)CC(C)(C)C2 11551504 169003381 /nfs/dbraw/zinc/00/33/81/169003381.db2.gz XPLYXIZROZQZJO-XFFZJAGNSA-N 0 0 194.234 2.134 40 30 AEEBRN Cc1sc(C)c(CC#N)c1CC#N 334343 169015511 /nfs/dbraw/zinc/01/55/11/169015511.db2.gz XUFAENUEWAOKLR-UHFFFAOYSA-N 0 0 190.271 2.497 40 30 AEEBRN Cc1scc(C#N)c1C 19767642 169015917 /nfs/dbraw/zinc/01/59/17/169015917.db2.gz MZKDRHPGUDTTJD-UHFFFAOYSA-N 0 0 137.207 2.237 40 30 AEEBRN Cl/N=C1/C=CC=C/C1=N\Cl 100368122 169016338 /nfs/dbraw/zinc/01/63/38/169016338.db2.gz RPGWWMBMIIJENL-VTBWALSUSA-N 0 0 175.018 2.302 40 30 AEEBRN Cl/N=C1\C=CC=C\C1=N/Cl 16939832 169016511 /nfs/dbraw/zinc/01/65/11/169016511.db2.gz RPGWWMBMIIJENL-NXZHAISVSA-N 0 0 175.018 2.302 40 30 AEEBRN Cl/N=C1/C=CC=C/C1=N/Cl 100368124 169016791 /nfs/dbraw/zinc/01/67/91/169016791.db2.gz RPGWWMBMIIJENL-OZDSWYPASA-N 0 0 175.018 2.302 40 30 AEEBRN Cn1c(C#N)ccc1Cc1ccccc1 226027282 169031384 /nfs/dbraw/zinc/03/13/84/169031384.db2.gz NZWFPWWAFUNQHB-UHFFFAOYSA-N 0 0 196.253 2.488 40 30 AEEBRN Cn1c(C#N)ccc1Cc1ccco1 226031110 169031396 /nfs/dbraw/zinc/03/13/96/169031396.db2.gz MSDBTGVEZQLCNI-UHFFFAOYSA-N 0 0 186.214 2.081 40 30 AEEBRN Cn1c(CCCC#N)nc2ccccc21 225294898 169033983 /nfs/dbraw/zinc/03/39/83/169033983.db2.gz JFGKTLHJUJAUNS-UHFFFAOYSA-N 0 0 199.257 2.420 40 30 AEEBRN Cn1cc(C(C)(C)C)cc1C#N 78404880 169036989 /nfs/dbraw/zinc/03/69/89/169036989.db2.gz BPLQYRKLDKQBAC-UHFFFAOYSA-N 0 0 162.236 2.194 40 30 AEEBRN FC(F)C(F)(F)C(F)(F)F 60255944 169074197 /nfs/dbraw/zinc/07/41/97/169074197.db2.gz UKACHOXRXFQJFN-UHFFFAOYSA-N 0 0 170.027 2.449 40 30 AEEBRN FC(F)C(F)(F)[C@]1(F)OC1(F)F 8100989 169074785 /nfs/dbraw/zinc/07/47/85/169074785.db2.gz UZMDMNZLGPBNGW-VKHMYHEASA-N 0 0 198.037 2.176 40 30 AEEBRN FC(F)C(F)(F)[C@@]1(F)OC1(F)F 2555643 169074966 /nfs/dbraw/zinc/07/49/66/169074966.db2.gz UZMDMNZLGPBNGW-GSVOUGTGSA-N 0 0 198.037 2.176 40 30 AEEBRN Fc1cc(F)cc(CCS)c1 58518627 169081393 /nfs/dbraw/zinc/08/13/93/169081393.db2.gz STLJNJLTZQBJJF-UHFFFAOYSA-N 0 0 174.215 2.437 40 30 AEEBRN Fc1cc(F)cc([C@@H]2CO2)c1 39088688 169081557 /nfs/dbraw/zinc/08/15/57/169081557.db2.gz RYOWSOZTUQEZOV-QMMMGPOBSA-N 0 0 156.131 2.036 40 30 AEEBRN Fc1cc(F)cc([C@H]2CO2)c1 39088689 169081588 /nfs/dbraw/zinc/08/15/88/169081588.db2.gz RYOWSOZTUQEZOV-MRVPVSSYSA-N 0 0 156.131 2.036 40 30 AEEBRN Fc1ccc(NCCS)cc1 12410395 169082571 /nfs/dbraw/zinc/08/25/71/169082571.db2.gz XDVPEFZFQHGYDA-UHFFFAOYSA-N 0 0 171.240 2.167 40 30 AEEBRN Fc1ccc2c(c1)[C@H]1O[C@H]1CC2 19796257 169084170 /nfs/dbraw/zinc/08/41/70/169084170.db2.gz PKNYNYAUDVVLDL-VHSXEESVSA-N 0 0 164.179 2.212 40 30 AEEBRN Fc1ccc2c(c1)[C@@H]1O[C@@H]1CC2 19796259 169085131 /nfs/dbraw/zinc/08/51/31/169085131.db2.gz PKNYNYAUDVVLDL-ZJUUUORDSA-N 0 0 164.179 2.212 40 30 AEEBRN Fc1cccc(CCS)c1 58517726 169085724 /nfs/dbraw/zinc/08/57/24/169085724.db2.gz JWQSRARXHWDKDK-UHFFFAOYSA-N 0 0 156.225 2.298 40 30 AEEBRN Fc1cccc2c1CC[C@H]1O[C@@H]21 16083203 169087312 /nfs/dbraw/zinc/08/73/12/169087312.db2.gz QSUPFUXMGGTZSY-ZJUUUORDSA-N 0 0 164.179 2.212 40 30 AEEBRN Fc1cccc2c1CC[C@@H]1O[C@H]21 16083204 169088394 /nfs/dbraw/zinc/08/83/94/169088394.db2.gz QSUPFUXMGGTZSY-VHSXEESVSA-N 0 0 164.179 2.212 40 30 AEEBRN N#CNC1=N[C@@H](c2ccccc2)CC=C1 1573553 169090635 /nfs/dbraw/zinc/09/06/35/169090635.db2.gz HKLYMDQZZVSALT-LLVKDONJSA-N 0 0 197.241 2.157 40 30 AEEBRN N#CC#CC1=CCCCC1 5382457 169091458 /nfs/dbraw/zinc/09/14/58/169091458.db2.gz VYDXEVPYUBPSOU-UHFFFAOYSA-N 0 0 131.178 2.014 40 30 AEEBRN N#CNC1=N[C@H](c2ccccc2)CC=C1 5664065 169091887 /nfs/dbraw/zinc/09/18/87/169091887.db2.gz HKLYMDQZZVSALT-NSHDSACASA-N 0 0 197.241 2.157 40 30 AEEBRN N#CC(C#N)=NNc1ccccc1 79614088 169092126 /nfs/dbraw/zinc/09/21/26/169092126.db2.gz KLMBASWITNCMTF-SEYXRHQNSA-N 0 0 170.175 2.186 40 30 AEEBRN N#CCC(=O)Cc1ccc(Cl)cc1 41206555 169092383 /nfs/dbraw/zinc/09/23/83/169092383.db2.gz OUBZKZQULSHJLW-UHFFFAOYSA-N 0 0 193.633 2.365 40 30 AEEBRN N#CC1C[C@H]2CC[C@@H](C1)C2 217610494 169092726 /nfs/dbraw/zinc/09/27/26/169092726.db2.gz KGCPKRBEDIZLFI-JVHMLUBASA-N 0 0 135.210 2.336 40 30 AEEBRN N#CCC(=O)NC1CCCCCCC1 5897399 169092928 /nfs/dbraw/zinc/09/29/28/169092928.db2.gz LDZYPWPAPTVDHT-UHFFFAOYSA-N 0 0 194.278 2.129 40 30 AEEBRN N#CCC(=O)Cc1cccc(Cl)c1 41206554 169093096 /nfs/dbraw/zinc/09/30/96/169093096.db2.gz NTTYOIXXEJAVDR-UHFFFAOYSA-N 0 0 193.633 2.365 40 30 AEEBRN N#CCC[C@H]1[C@H]2CC[C@H](C2)[C@H]1C#N 5062830 169094532 /nfs/dbraw/zinc/09/45/32/169094532.db2.gz RWGHWESYRBVGNB-ZRUFSTJUSA-N 0 0 174.247 2.476 40 30 AEEBRN N#CCCc1cnoc1C(F)(F)F 4198783 169094579 /nfs/dbraw/zinc/09/45/79/169094579.db2.gz WRZNAWMOOFEHDJ-UHFFFAOYSA-N 0 0 190.124 2.150 40 30 AEEBRN N#CCCc1ccccc1F 31829539 169094839 /nfs/dbraw/zinc/09/48/39/169094839.db2.gz DPMNVEDHZFALGZ-UHFFFAOYSA-N 0 0 149.168 2.282 40 30 AEEBRN N#CCCc1cc(F)ccc1F 44421683 169094897 /nfs/dbraw/zinc/09/48/97/169094897.db2.gz SPTZKVGHAQARSW-UHFFFAOYSA-N 0 0 167.158 2.421 40 30 AEEBRN N#CCCc1ccc(F)cc1 31829538 169095192 /nfs/dbraw/zinc/09/51/92/169095192.db2.gz DYOXJUSCSYEDJG-UHFFFAOYSA-N 0 0 149.168 2.282 40 30 AEEBRN N#CCCc1cccc([N+](=O)[O-])c1 36203775 169095483 /nfs/dbraw/zinc/09/54/83/169095483.db2.gz VCCUQQJUZUPEII-UHFFFAOYSA-N 0 0 176.175 2.051 40 30 in-vitro AEEBRN N#CCCc1cccc(F)c1F 44380144 169095496 /nfs/dbraw/zinc/09/54/96/169095496.db2.gz JWEOHPCWNSEURW-UHFFFAOYSA-N 0 0 167.158 2.421 40 30 AEEBRN N#CCCc1ccc(F)cc1F 36203752 169095727 /nfs/dbraw/zinc/09/57/27/169095727.db2.gz QYKILQGEDNVHKH-UHFFFAOYSA-N 0 0 167.158 2.421 40 30 AEEBRN N#CCC[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C#N 5062828 169095776 /nfs/dbraw/zinc/09/57/76/169095776.db2.gz RWGHWESYRBVGNB-VPOLOUISSA-N 0 0 174.247 2.476 40 30 AEEBRN N#CCCc1nc2ccccc2[nH]1 44550797 169095921 /nfs/dbraw/zinc/09/59/21/169095921.db2.gz CKPCDTRDHYFHLI-UHFFFAOYSA-N 0 0 171.203 2.019 40 30 AEEBRN N#CCOc1cc(F)c(F)c(F)c1 95733904 169097982 /nfs/dbraw/zinc/09/79/82/169097982.db2.gz KAFXGMMTZPQKPI-UHFFFAOYSA-N 0 0 187.120 2.006 40 30 AEEBRN N#CCOc1cccc(Cl)c1F 95734078 169098233 /nfs/dbraw/zinc/09/82/33/169098233.db2.gz BCXFDASWWJGLLU-UHFFFAOYSA-N 0 0 185.585 2.381 40 30 AEEBRN N#CCOc1cccc2cccnc12 20296963 169098539 /nfs/dbraw/zinc/09/85/39/169098539.db2.gz XWSRLDYVUAOERK-UHFFFAOYSA-N 0 0 184.198 2.137 40 30 AEEBRN N#CCOc1cccc2cc[nH]c12 2382947 169099111 /nfs/dbraw/zinc/09/91/11/169099111.db2.gz BFLZDIZKCIZTFL-UHFFFAOYSA-N 0 0 172.187 2.070 40 30 in-vitro AEEBRN N#CCOc1ccc(F)c(F)c1F 95733849 169099508 /nfs/dbraw/zinc/09/95/08/169099508.db2.gz SCKOBRLNYIOZRV-UHFFFAOYSA-N 0 0 187.120 2.006 40 30 AEEBRN N#CCOc1cc(F)ccc1Cl 95733984 169099535 /nfs/dbraw/zinc/09/95/35/169099535.db2.gz ONKTVPVNFUQVNU-UHFFFAOYSA-N 0 0 185.585 2.381 40 30 AEEBRN N#CCOc1ccc(Cl)cc1F 95734177 169099633 /nfs/dbraw/zinc/09/96/33/169099633.db2.gz TYIVBOKACPNMGK-UHFFFAOYSA-N 0 0 185.585 2.381 40 30 AEEBRN N#CC[C@H](C#N)[C@H]1C=CCC1 1721566 169099890 /nfs/dbraw/zinc/09/98/90/169099890.db2.gz ZDEPPBXZBCHDLB-DTWKUNHWSA-N 0 0 146.193 2.006 40 30 AEEBRN N#CCSC(F)(F)C(F)(F)F 95918290 169099995 /nfs/dbraw/zinc/09/99/95/169099995.db2.gz DMFNOWINNSCFQM-UHFFFAOYSA-N 0 0 191.124 2.398 40 30 AEEBRN N#CC[C@@H]1CC=CC[C@H]1CC#N 4972427 169100023 /nfs/dbraw/zinc/10/00/23/169100023.db2.gz VDPLYCACVIFCHQ-UWVGGRQHSA-N 0 0 160.220 2.396 40 30 AEEBRN N#CC[C@@H]1CC=CC[C@@H]1CC#N 12416803 169100168 /nfs/dbraw/zinc/10/01/68/169100168.db2.gz VDPLYCACVIFCHQ-AOOOYVTPSA-N 0 0 160.220 2.396 40 30 AEEBRN Cc1nc(-c2ccncc2)ccc1C#N 47216197 168930518 /nfs/dbraw/zinc/93/05/18/168930518.db2.gz XZUGSOQNQVBUTL-UHFFFAOYSA-N 0 0 195.225 2.324 40 30 AEEBRN Cc1nc(-c2cccnc2)ccc1C#N 47216195 168930895 /nfs/dbraw/zinc/93/08/95/168930895.db2.gz DQSGRGIWLHIRGK-UHFFFAOYSA-N 0 0 195.225 2.324 40 30 AEEBRN N#CC[C@H](C#N)[C@@H]1C=CCC1 1721567 169100352 /nfs/dbraw/zinc/10/03/52/169100352.db2.gz ZDEPPBXZBCHDLB-RKDXNWHRSA-N 0 0 146.193 2.006 40 30 AEEBRN N#CC[C@H](C#N)c1ccc(F)cc1 41198799 169100355 /nfs/dbraw/zinc/10/03/55/169100355.db2.gz HBTZKWYCQIRLLQ-SECBINFHSA-N 0 0 174.178 2.347 40 30 AEEBRN N#CC[C@@H]1CC=CCC1 4994803 169100612 /nfs/dbraw/zinc/10/06/12/169100612.db2.gz DTAVQLQPRZSLID-MRVPVSSYSA-N 0 0 121.183 2.256 40 30 AEEBRN N#CC[C@@H](C#N)[C@@H]1C=CCC1 1721565 169100626 /nfs/dbraw/zinc/10/06/26/169100626.db2.gz ZDEPPBXZBCHDLB-BDAKNGLRSA-N 0 0 146.193 2.006 40 30 AEEBRN N#CC[C@@H](C#N)c1ccc(F)cc1 41198796 169100707 /nfs/dbraw/zinc/10/07/07/169100707.db2.gz HBTZKWYCQIRLLQ-VIFPVBQESA-N 0 0 174.178 2.347 40 30 AEEBRN N#CC[C@@H](C#N)[C@H]1C=CCC1 1721564 169101151 /nfs/dbraw/zinc/10/11/51/169101151.db2.gz ZDEPPBXZBCHDLB-IUCAKERBSA-N 0 0 146.193 2.006 40 30 AEEBRN N#CC[C@@H]1CC(F)(F)C1(F)F 20285648 169101291 /nfs/dbraw/zinc/10/12/91/169101291.db2.gz BJHVLMUITSVYQT-SCSAIBSYSA-N 0 0 167.105 2.191 40 30 AEEBRN N#CC[C@@H]1CCOc2ccccc21 39619025 169101312 /nfs/dbraw/zinc/10/13/12/169101312.db2.gz KZYXMJQRCNOPEB-SECBINFHSA-N 0 0 173.215 2.466 40 30 AEEBRN N#CCc1cc(F)cc2ncoc12 89263569 169101642 /nfs/dbraw/zinc/10/16/42/169101642.db2.gz DRAIRXADPYNYSY-UHFFFAOYSA-N 0 0 176.150 2.033 40 30 AEEBRN N#CC[C@H]1CC=CC[C@@H]1CC#N 4972428 169101796 /nfs/dbraw/zinc/10/17/96/169101796.db2.gz VDPLYCACVIFCHQ-NXEZZACHSA-N 0 0 160.220 2.396 40 30 AEEBRN N#CC[C@H]1C[C@@H]2CC[C@H]1C2 4933472 169101805 /nfs/dbraw/zinc/10/18/05/169101805.db2.gz KZBGLYZJWBLKLA-VGMNWLOBSA-N 0 0 135.210 2.336 40 30 AEEBRN N#CC[C@H]1CCOc2ccccc21 39619026 169102238 /nfs/dbraw/zinc/10/22/38/169102238.db2.gz KZYXMJQRCNOPEB-VIFPVBQESA-N 0 0 173.215 2.466 40 30 AEEBRN N#CC[C@H]1CC=CCC1 5426206 169102272 /nfs/dbraw/zinc/10/22/72/169102272.db2.gz DTAVQLQPRZSLID-QMMMGPOBSA-N 0 0 121.183 2.256 40 30 AEEBRN N#CC[C@H]1CC(F)(F)C1(F)F 20285652 169102640 /nfs/dbraw/zinc/10/26/40/169102640.db2.gz BJHVLMUITSVYQT-BYPYZUCNSA-N 0 0 167.105 2.191 40 30 AEEBRN N#CCc1cc(F)c(F)c(F)c1F 2382107 169102702 /nfs/dbraw/zinc/10/27/02/169102702.db2.gz XJZKJYAPEYUEHS-UHFFFAOYSA-N 0 0 189.111 2.309 40 30 AEEBRN N#CCc1c[nH]c2c(F)cccc12 26894186 169102743 /nfs/dbraw/zinc/10/27/43/169102743.db2.gz IJVPOTDMLSUPJD-UHFFFAOYSA-N 0 0 174.178 2.373 40 30 AEEBRN N#CCc1cc2ccccc2cn1 62701805 169102772 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/nfs/dbraw/zinc/63/62/54/325636254.db2.gz KLBKMHMYFNSUAK-MIMYLULJSA-N 0 0 193.246 2.022 40 30 AEEBRN Cc1c(C=NO)c2ccccc2n1C 254606558 325636755 /nfs/dbraw/zinc/63/67/55/325636755.db2.gz ALPRXCPXIOIWSS-UHFFFAOYSA-N 0 0 188.230 2.295 40 30 AEEBRN Cc1ccc(C2=CC(=O)C=CC2=O)cc1 177613 342931155 /nfs/dbraw/zinc/93/11/55/342931155.db2.gz RGVRHOACBLJGAW-UHFFFAOYSA-N 0 0 198.221 2.086 40 30 biogenic AEEBRN CC(=O)/C=C/c1ccc(C)o1 259259 342932455 /nfs/dbraw/zinc/93/24/55/342932455.db2.gz FKNBELIGEMXLJS-HWKANZROSA-N 0 0 150.177 2.190 40 30 AEEBRN CCn1cc(/C=N/O)c2ccccc21 323169 342933272 /nfs/dbraw/zinc/93/32/72/342933272.db2.gz OGANDKAYJKCENV-KPKJPENVSA-N 0 0 188.230 2.469 40 30 AEEBRN Cc1c(C#N)cnc(C(C)(C)C)c1C#N 337902 342934312 /nfs/dbraw/zinc/93/43/12/342934312.db2.gz WWWKTWVQHJYRJN-UHFFFAOYSA-N 0 0 199.257 2.431 40 30 AEEBRN Cc1nccn1Cc1ccc(C#N)cc1 387408 342935546 /nfs/dbraw/zinc/93/55/46/342935546.db2.gz SQMUSHUHUOLBGX-UHFFFAOYSA-N 0 0 197.241 2.112 40 30 AEEBRN Cc1cc(C)c(C#N)cc1C#N 393388 342936683 /nfs/dbraw/zinc/93/66/83/342936683.db2.gz NQILAVLOKGLTLK-UHFFFAOYSA-N 0 0 156.188 2.047 40 30 AEEBRN CC1=CC(=O)[C@H](C2CCCCC2)O1 409942 342939159 /nfs/dbraw/zinc/93/91/59/342939159.db2.gz OOGVPRUONAQCBN-NSHDSACASA-N 0 0 180.247 2.438 40 30 in-vitro AEEBRN CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C 967600 342942455 /nfs/dbraw/zinc/94/24/55/342942455.db2.gz DCSCXTJOXBUFGB-SFYZADRCSA-N 0 0 150.221 2.178 40 30 biogenic,in-vitro AEEBRN C[C@]12CO[C@]3(C#N)C[C@H]1CC[C@]23C 1038980 342943224 /nfs/dbraw/zinc/94/32/24/342943224.db2.gz XBMWCUVXCWPUQN-YTWAJWBKSA-N 0 0 177.247 2.105 40 30 AEEBRN O=C1C=C(Cl)C(=O)C2=C1CCCC2 1559523 342947341 /nfs/dbraw/zinc/94/73/41/342947341.db2.gz HQJOHMUHZWBPRH-UHFFFAOYSA-N 0 0 196.633 2.132 40 30 AEEBRN C[P@@]1(=O)CC[C@@]23CCCC[C@]21O3 1561378 342947347 /nfs/dbraw/zinc/94/73/47/342947347.db2.gz QNXKIYUJKXCUHL-YGOYTEALSA-N 0 0 186.191 2.422 40 30 AEEBRN Cc1cc2c(c(C#N)c1C)NC=N[C@@H]2C 1567280 342947797 /nfs/dbraw/zinc/94/77/97/342947797.db2.gz JZZVVNQVOVKBRU-SECBINFHSA-N 0 0 199.257 2.499 40 30 AEEBRN CCCCCCCOCC(=O)OC 1566425 342947896 /nfs/dbraw/zinc/94/78/96/342947896.db2.gz MLESLRIAPDZCEI-UHFFFAOYSA-N 0 0 188.267 2.146 40 30 AEEBRN CC(C)SCCC#N 1577222 342948555 /nfs/dbraw/zinc/94/85/55/342948555.db2.gz JHAMSNXTZUOQNB-UHFFFAOYSA-N 0 0 129.228 2.042 40 30 AEEBRN CC1=Cc2ccc(C)cc2C(=O)C1=O 1593856 342949839 /nfs/dbraw/zinc/94/98/39/342949839.db2.gz SJOKRUOFICLCJY-UHFFFAOYSA-N 0 0 186.210 2.164 40 30 AEEBRN Cc1ccc(C[C@@H](C)C=O)cc1 1589916 342950111 /nfs/dbraw/zinc/95/01/11/342950111.db2.gz SGVBCLGVIOFAFT-SNVBAGLBSA-N 0 0 162.232 2.373 40 30 endogenous,in-man AEEBRN CC1=CC(=O)c2ccc(F)cc2C1=O 1595348 342950490 /nfs/dbraw/zinc/95/04/90/342950490.db2.gz KNHPNPYWLBOPBG-UHFFFAOYSA-N 0 0 190.173 2.151 40 30 AEEBRN CC1CCC(OC(=O)CC#N)CC1 1599408 342950701 /nfs/dbraw/zinc/95/07/01/342950701.db2.gz CMCOEZDHRFGTBM-UHFFFAOYSA-N 0 0 181.235 2.022 40 30 AEEBRN CCC1(CC)C[C@H]1C#N 1598146 342950747 /nfs/dbraw/zinc/95/07/47/342950747.db2.gz 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