smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CCCCC[N@H+](c1ccccc1)C1CCCC1 ZINC000066567270 388720247 /nfs/dbraw/zinc/72/02/47/388720247.db2.gz VQQTWRVOYVWCHP-UHFFFAOYSA-N 1 2 242.366 4.129 20 30 BIEDLO N#CCCCC[N@@H+](c1ccccc1)C1CCCC1 ZINC000066567270 388720245 /nfs/dbraw/zinc/72/02/45/388720245.db2.gz VQQTWRVOYVWCHP-UHFFFAOYSA-N 1 2 242.366 4.129 20 30 BIEDLO CC[N@@H+](CCCC(C)(C)C#N)c1ccccc1C ZINC000087608415 383853915 /nfs/dbraw/zinc/85/39/15/383853915.db2.gz SMCGBVGMRPYVID-UHFFFAOYSA-N 1 2 244.382 4.151 20 30 BIEDLO CC[N@H+](CCCC(C)(C)C#N)c1ccccc1C ZINC000087608415 383853910 /nfs/dbraw/zinc/85/39/10/383853910.db2.gz SMCGBVGMRPYVID-UHFFFAOYSA-N 1 2 244.382 4.151 20 30 BIEDLO CC[N@@H+](CCCC(C)(C)C#N)c1cccc(C)c1 ZINC000087608516 383853875 /nfs/dbraw/zinc/85/38/75/383853875.db2.gz WDZIOUAYSMRAPW-UHFFFAOYSA-N 1 2 244.382 4.151 20 30 BIEDLO CC[N@H+](CCCC(C)(C)C#N)c1cccc(C)c1 ZINC000087608516 383853871 /nfs/dbraw/zinc/85/38/71/383853871.db2.gz WDZIOUAYSMRAPW-UHFFFAOYSA-N 1 2 244.382 4.151 20 30 BIEDLO Cc1cc(C)cc([N@@H+](C)CCCC(C)(C)C#N)c1 ZINC000087608668 383853760 /nfs/dbraw/zinc/85/37/60/383853760.db2.gz LITYIMDVHNYMPM-UHFFFAOYSA-N 1 2 244.382 4.070 20 30 BIEDLO Cc1cc(C)cc([N@H+](C)CCCC(C)(C)C#N)c1 ZINC000087608668 383853756 /nfs/dbraw/zinc/85/37/56/383853756.db2.gz LITYIMDVHNYMPM-UHFFFAOYSA-N 1 2 244.382 4.070 20 30 BIEDLO CC[N@@H+](CCCC(C)(C)C#N)c1ccc(C)cc1 ZINC000087608670 640941155 /nfs/dbraw/zinc/94/11/55/640941155.db2.gz NCUBXWRQOKPIMA-UHFFFAOYSA-N 1 2 244.382 4.151 20 30 BIEDLO CC[N@H+](CCCC(C)(C)C#N)c1ccc(C)cc1 ZINC000087608670 640941154 /nfs/dbraw/zinc/94/11/54/640941154.db2.gz NCUBXWRQOKPIMA-UHFFFAOYSA-N 1 2 244.382 4.151 20 30 BIEDLO C=CCC[C@H](Nc1cccc[nH+]1)c1ccccc1 ZINC000154568163 345044158 /nfs/dbraw/zinc/04/41/58/345044158.db2.gz BRHRWMGUUZDXQS-HNNXBMFYSA-N 1 2 238.334 4.201 20 30 BIEDLO C=CCC[C@@H](Nc1cccc[nH+]1)c1ccccc1 ZINC000154568263 345043939 /nfs/dbraw/zinc/04/39/39/345043939.db2.gz BRHRWMGUUZDXQS-OAHLLOKOSA-N 1 2 238.334 4.201 20 30 BIEDLO Cc1ccc(C)c([N@@H+](C)CCCC(C)(C)C#N)c1 ZINC000174830819 229394886 /nfs/dbraw/zinc/39/48/86/229394886.db2.gz ZEEZDUUMQPNHRL-UHFFFAOYSA-N 1 2 244.382 4.070 20 30 BIEDLO Cc1ccc(C)c([N@H+](C)CCCC(C)(C)C#N)c1 ZINC000174830819 229394885 /nfs/dbraw/zinc/39/48/85/229394885.db2.gz ZEEZDUUMQPNHRL-UHFFFAOYSA-N 1 2 244.382 4.070 20 30 BIEDLO Cc1cccc([N@@H+](C)CCCC(C)(C)C#N)c1C ZINC000174830836 534743147 /nfs/dbraw/zinc/74/31/47/534743147.db2.gz JQLWNOAFLAQZGW-UHFFFAOYSA-N 1 2 244.382 4.070 20 30 BIEDLO Cc1cccc([N@H+](C)CCCC(C)(C)C#N)c1C ZINC000174830836 534743145 /nfs/dbraw/zinc/74/31/45/534743145.db2.gz JQLWNOAFLAQZGW-UHFFFAOYSA-N 1 2 244.382 4.070 20 30 BIEDLO CC(C)[N@@H+](CCCC(C)(C)C#N)c1ccccc1 ZINC000174831832 528880164 /nfs/dbraw/zinc/88/01/64/528880164.db2.gz YOUAYFQOPGMNQI-UHFFFAOYSA-N 1 2 244.382 4.231 20 30 BIEDLO CC(C)[N@H+](CCCC(C)(C)C#N)c1ccccc1 ZINC000174831832 528880156 /nfs/dbraw/zinc/88/01/56/528880156.db2.gz YOUAYFQOPGMNQI-UHFFFAOYSA-N 1 2 244.382 4.231 20 30 BIEDLO CC[N@@H+](CCCCC(C)(C)C#N)c1ccccc1 ZINC000233444340 388347134 /nfs/dbraw/zinc/34/71/34/388347134.db2.gz FORSJSZHMCQDIN-UHFFFAOYSA-N 1 2 244.382 4.233 20 30 BIEDLO CC[N@H+](CCCCC(C)(C)C#N)c1ccccc1 ZINC000233444340 388347131 /nfs/dbraw/zinc/34/71/31/388347131.db2.gz FORSJSZHMCQDIN-UHFFFAOYSA-N 1 2 244.382 4.233 20 30 BIEDLO Cc1ccc(C)c([N@H+](CCCCC#N)C(C)C)c1 ZINC000303664095 533672663 /nfs/dbraw/zinc/67/26/63/533672663.db2.gz VZAOQOOXXCSPDJ-UHFFFAOYSA-N 1 2 244.382 4.212 20 30 BIEDLO Cc1ccc(C)c([N@@H+](CCCCC#N)C(C)C)c1 ZINC000303664095 533672648 /nfs/dbraw/zinc/67/26/48/533672648.db2.gz VZAOQOOXXCSPDJ-UHFFFAOYSA-N 1 2 244.382 4.212 20 30 BIEDLO C[C@H]1CCC[N@@H+](CCCCC#N)c2ccccc21 ZINC000348822340 136240788 /nfs/dbraw/zinc/24/07/88/136240788.db2.gz NSTYKUYKGFQXIV-AWEZNQCLSA-N 1 2 242.366 4.084 20 30 BIEDLO C[C@H]1CCC[N@H+](CCCCC#N)c2ccccc21 ZINC000348822340 136240787 /nfs/dbraw/zinc/24/07/87/136240787.db2.gz NSTYKUYKGFQXIV-AWEZNQCLSA-N 1 2 242.366 4.084 20 30 BIEDLO C[C@@H]1CCC[N@@H+](CCCCC#N)c2ccccc21 ZINC000348822361 136240801 /nfs/dbraw/zinc/24/08/01/136240801.db2.gz NSTYKUYKGFQXIV-CQSZACIVSA-N 1 2 242.366 4.084 20 30 BIEDLO C[C@@H]1CCC[N@H+](CCCCC#N)c2ccccc21 ZINC000348822361 136240800 /nfs/dbraw/zinc/24/08/00/136240800.db2.gz NSTYKUYKGFQXIV-CQSZACIVSA-N 1 2 242.366 4.084 20 30 BIEDLO C=CC[C@@H](CC)Nc1[nH+]ccc2ccc(F)cc21 ZINC000357695366 534888458 /nfs/dbraw/zinc/88/84/58/534888458.db2.gz YHMINZMSQHPVBN-CYBMUJFWSA-N 1 2 244.313 4.141 20 30 BIEDLO C=CC[C@H](CC)Nc1[nH+]ccc2ccc(F)cc21 ZINC000357695389 384246213 /nfs/dbraw/zinc/24/62/13/384246213.db2.gz YHMINZMSQHPVBN-ZDUSSCGKSA-N 1 2 244.313 4.141 20 30 BIEDLO CC(C)C[N@@H+](CCC(C)(C)C#N)c1ccccc1 ZINC000385127204 367797107 /nfs/dbraw/zinc/79/71/07/367797107.db2.gz GGHREWIVAJPANG-UHFFFAOYSA-N 1 2 244.382 4.089 20 30 BIEDLO CC(C)C[N@H+](CCC(C)(C)C#N)c1ccccc1 ZINC000385127204 367797103 /nfs/dbraw/zinc/79/71/03/367797103.db2.gz GGHREWIVAJPANG-UHFFFAOYSA-N 1 2 244.382 4.089 20 30 BIEDLO C=CCC[C@@H](CCC)[NH2+][C@@H](CC)C(F)(F)F ZINC000390532112 259392339 /nfs/dbraw/zinc/39/23/39/259392339.db2.gz IWTSLTGWBGFJMK-MNOVXSKESA-N 1 2 237.309 4.052 20 30 BIEDLO C=CCC[C@H](CCC)[NH2+][C@@H](CC)C(F)(F)F ZINC000390532142 259392449 /nfs/dbraw/zinc/39/24/49/259392449.db2.gz IWTSLTGWBGFJMK-QWRGUYRKSA-N 1 2 237.309 4.052 20 30 BIEDLO C=CCCCCC[NH2+][C@](C)(CC)C(F)(F)F ZINC000390819264 363277889 /nfs/dbraw/zinc/27/78/89/363277889.db2.gz STPKURMZJBYRKN-LLVKDONJSA-N 1 2 237.309 4.053 20 30 BIEDLO C=CCCCCC[NH2+][C@@](C)(CC)C(F)(F)F ZINC000390819265 363278251 /nfs/dbraw/zinc/27/82/51/363278251.db2.gz STPKURMZJBYRKN-NSHDSACASA-N 1 2 237.309 4.053 20 30 BIEDLO Cc1[nH+]c(C(C)C)ccc1CSCCCC#N ZINC000419496559 192140352 /nfs/dbraw/zinc/14/03/52/192140352.db2.gz UROGNMOIKGOIBE-UHFFFAOYSA-N 1 2 248.395 4.050 20 30 BIEDLO CC(C)CCC[C@H](C)[N@H+](CC#N)CCC(C)C ZINC000464723561 388102390 /nfs/dbraw/zinc/10/23/90/388102390.db2.gz BEOQOJUAXJGPSN-HNNXBMFYSA-N 1 2 238.419 4.073 20 30 BIEDLO CC(C)CCC[C@H](C)[N@@H+](CC#N)CCC(C)C ZINC000464723561 388102387 /nfs/dbraw/zinc/10/23/87/388102387.db2.gz BEOQOJUAXJGPSN-HNNXBMFYSA-N 1 2 238.419 4.073 20 30 BIEDLO CC(C)CCC[C@@H](C)[N@H+](CC#N)CCC(C)C ZINC000464723562 388102480 /nfs/dbraw/zinc/10/24/80/388102480.db2.gz BEOQOJUAXJGPSN-OAHLLOKOSA-N 1 2 238.419 4.073 20 30 BIEDLO CC(C)CCC[C@@H](C)[N@@H+](CC#N)CCC(C)C ZINC000464723562 388102476 /nfs/dbraw/zinc/10/24/76/388102476.db2.gz BEOQOJUAXJGPSN-OAHLLOKOSA-N 1 2 238.419 4.073 20 30 BIEDLO CC(C)(C)C[N@@H+](CCCCC#N)c1ccccc1 ZINC000485833499 527681956 /nfs/dbraw/zinc/68/19/56/527681956.db2.gz MWHFVXUMQCLJKH-UHFFFAOYSA-N 1 2 244.382 4.233 20 30 BIEDLO CC(C)(C)C[N@H+](CCCCC#N)c1ccccc1 ZINC000485833499 527681951 /nfs/dbraw/zinc/68/19/51/527681951.db2.gz MWHFVXUMQCLJKH-UHFFFAOYSA-N 1 2 244.382 4.233 20 30 BIEDLO C=CCC[C@@H](CCC)[NH2+][C@@H](C1CC1)C(F)(F)F ZINC000489826354 388225281 /nfs/dbraw/zinc/22/52/81/388225281.db2.gz IYMSCTYSJHECHN-NEPJUHHUSA-N 1 2 249.320 4.052 20 30 BIEDLO C=CCC[C@H](CCC)[NH2+][C@H](C1CC1)C(F)(F)F ZINC000489826355 388225261 /nfs/dbraw/zinc/22/52/61/388225261.db2.gz IYMSCTYSJHECHN-NWDGAFQWSA-N 1 2 249.320 4.052 20 30 BIEDLO C=CCC[C@H](CCC)[NH2+][C@@H](C1CC1)C(F)(F)F ZINC000489826356 388225435 /nfs/dbraw/zinc/22/54/35/388225435.db2.gz IYMSCTYSJHECHN-RYUDHWBXSA-N 1 2 249.320 4.052 20 30 BIEDLO C=CCC[C@@H](CCC)[NH2+][C@H](C1CC1)C(F)(F)F ZINC000489826357 388225233 /nfs/dbraw/zinc/22/52/33/388225233.db2.gz IYMSCTYSJHECHN-VXGBXAGGSA-N 1 2 249.320 4.052 20 30 BIEDLO Cc1cc(C)cc([N@@H+](C)CC(C)(C)CCC#N)c1 ZINC000507851373 226371273 /nfs/dbraw/zinc/37/12/73/226371273.db2.gz KJPPEMNXPUNYRZ-UHFFFAOYSA-N 1 2 244.382 4.070 20 30 BIEDLO Cc1cc(C)cc([N@H+](C)CC(C)(C)CCC#N)c1 ZINC000507851373 226371272 /nfs/dbraw/zinc/37/12/72/226371272.db2.gz KJPPEMNXPUNYRZ-UHFFFAOYSA-N 1 2 244.382 4.070 20 30 BIEDLO C=C(C)C[N@H+](C)Cc1c(Cl)cccc1Cl ZINC000520183889 323216307 /nfs/dbraw/zinc/21/63/07/323216307.db2.gz SWAJWZFBQKASRY-UHFFFAOYSA-N 1 2 244.165 4.001 20 30 BIEDLO C=C(C)C[N@@H+](C)Cc1c(Cl)cccc1Cl ZINC000520183889 323216305 /nfs/dbraw/zinc/21/63/05/323216305.db2.gz SWAJWZFBQKASRY-UHFFFAOYSA-N 1 2 244.165 4.001 20 30 BIEDLO C=CCCC[NH2+]c1ccc(C)cc1OCCC ZINC000525358960 388426561 /nfs/dbraw/zinc/42/65/61/388426561.db2.gz TXVUBBKGXITLGV-UHFFFAOYSA-N 1 2 233.355 4.162 20 30 BIEDLO CC[N@@H+](CCC(C)(C)C#N)c1cc(C)cc(C)c1 ZINC000534218363 323114584 /nfs/dbraw/zinc/11/45/84/323114584.db2.gz XMUNWFILBPKOCS-UHFFFAOYSA-N 1 2 244.382 4.070 20 30 BIEDLO CC[N@H+](CCC(C)(C)C#N)c1cc(C)cc(C)c1 ZINC000534218363 323114583 /nfs/dbraw/zinc/11/45/83/323114583.db2.gz XMUNWFILBPKOCS-UHFFFAOYSA-N 1 2 244.382 4.070 20 30 BIEDLO CC[N@@H+](CCC(C)(C)C#N)c1cc(C)ccc1C ZINC000540665433 388813231 /nfs/dbraw/zinc/81/32/31/388813231.db2.gz LNDYNOLFEPYBIT-UHFFFAOYSA-N 1 2 244.382 4.070 20 30 BIEDLO CC[N@H+](CCC(C)(C)C#N)c1cc(C)ccc1C ZINC000540665433 388813226 /nfs/dbraw/zinc/81/32/26/388813226.db2.gz LNDYNOLFEPYBIT-UHFFFAOYSA-N 1 2 244.382 4.070 20 30 BIEDLO CC[N@@H+](CCC(C)(C)C#N)c1cccc(C)c1C ZINC000540665648 388812640 /nfs/dbraw/zinc/81/26/40/388812640.db2.gz TZDWJTBOZXSUEK-UHFFFAOYSA-N 1 2 244.382 4.070 20 30 BIEDLO CC[N@H+](CCC(C)(C)C#N)c1cccc(C)c1C ZINC000540665648 388812636 /nfs/dbraw/zinc/81/26/36/388812636.db2.gz TZDWJTBOZXSUEK-UHFFFAOYSA-N 1 2 244.382 4.070 20 30 BIEDLO C=CCC[N@H+](c1ccccc1)C1CCCC1 ZINC000606897641 350622510 /nfs/dbraw/zinc/62/25/10/350622510.db2.gz QYYRTTVQVGZKCD-UHFFFAOYSA-N 1 2 215.340 4.012 20 30 BIEDLO C=CCC[N@@H+](c1ccccc1)C1CCCC1 ZINC000606897641 350622508 /nfs/dbraw/zinc/62/25/08/350622508.db2.gz QYYRTTVQVGZKCD-UHFFFAOYSA-N 1 2 215.340 4.012 20 30 BIEDLO Cc1ccc(N[NH+]=Cc2cccc(C)c2C)cc1 ZINC000731151516 584922653 /nfs/dbraw/zinc/92/26/53/584922653.db2.gz MJZHBMXOIVGXHY-UHFFFAOYSA-N 1 2 238.334 4.058 20 30 BIEDLO Cc1cccc(N[NH+]=Cc2cccc(C)c2C)c1 ZINC000731152268 584922844 /nfs/dbraw/zinc/92/28/44/584922844.db2.gz QHPUHYGRGSQFGI-UHFFFAOYSA-N 1 2 238.334 4.058 20 30 BIEDLO C=CCC[NH2+]c1ccc(OCCCC)cc1C ZINC000740873397 585107402 /nfs/dbraw/zinc/10/74/02/585107402.db2.gz WHAPEFXTTNIXFY-UHFFFAOYSA-N 1 2 233.355 4.162 20 30 BIEDLO Cc1ccc([N@H+](CCC(C)(C)C#N)C(C)C)cc1 ZINC000741753872 585117572 /nfs/dbraw/zinc/11/75/72/585117572.db2.gz CSMCGFSXSZRJKS-UHFFFAOYSA-N 1 2 244.382 4.150 20 30 BIEDLO Cc1ccc([N@@H+](CCC(C)(C)C#N)C(C)C)cc1 ZINC000741753872 585117571 /nfs/dbraw/zinc/11/75/71/585117571.db2.gz CSMCGFSXSZRJKS-UHFFFAOYSA-N 1 2 244.382 4.150 20 30 BIEDLO CC[N@@H+](CCC(C)(C)C#N)c1ccc(C)cc1C ZINC000741754401 585117440 /nfs/dbraw/zinc/11/74/40/585117440.db2.gz PXYWLSXTXJHBBR-UHFFFAOYSA-N 1 2 244.382 4.070 20 30 BIEDLO CC[N@H+](CCC(C)(C)C#N)c1ccc(C)cc1C ZINC000741754401 585117439 /nfs/dbraw/zinc/11/74/39/585117439.db2.gz PXYWLSXTXJHBBR-UHFFFAOYSA-N 1 2 244.382 4.070 20 30 BIEDLO C=CCC[NH2+]c1ccc(OCCC(C)C)cc1 ZINC000745994091 585162357 /nfs/dbraw/zinc/16/23/57/585162357.db2.gz HHLZWQPPKYHYKM-UHFFFAOYSA-N 1 2 233.355 4.100 20 30 BIEDLO Cc1ccc([N@@H+](C)CCCC(C)(C)C#N)cc1C ZINC000746661939 585171762 /nfs/dbraw/zinc/17/17/62/585171762.db2.gz OERMUEKERAAKJM-UHFFFAOYSA-N 1 2 244.382 4.070 20 30 BIEDLO Cc1ccc([N@H+](C)CCCC(C)(C)C#N)cc1C ZINC000746661939 585171761 /nfs/dbraw/zinc/17/17/61/585171761.db2.gz OERMUEKERAAKJM-UHFFFAOYSA-N 1 2 244.382 4.070 20 30 BIEDLO Cc1cccc(N[NH+]=Cc2c(C)cccc2C)c1 ZINC000755465542 584953783 /nfs/dbraw/zinc/95/37/83/584953783.db2.gz KLVNQJFLNPEAAD-UHFFFAOYSA-N 1 2 238.334 4.058 20 30 BIEDLO Cc1ccc(N[NH+]=Cc2c(C)cccc2C)cc1 ZINC000755465968 585300234 /nfs/dbraw/zinc/30/02/34/585300234.db2.gz REGSASWIKSGBKT-UHFFFAOYSA-N 1 2 238.334 4.058 20 30 BIEDLO CCc1ccc([N@@H+](CC)CCC(C)(C)C#N)cc1 ZINC000776586637 585702041 /nfs/dbraw/zinc/70/20/41/585702041.db2.gz GOIDJDSFLHLYBA-UHFFFAOYSA-N 1 2 244.382 4.015 20 30 BIEDLO CCc1ccc([N@H+](CC)CCC(C)(C)C#N)cc1 ZINC000776586637 585702040 /nfs/dbraw/zinc/70/20/40/585702040.db2.gz GOIDJDSFLHLYBA-UHFFFAOYSA-N 1 2 244.382 4.015 20 30 BIEDLO CCc1ccc([N@@H+](CCCCC#N)C(C)C)cc1 ZINC000810032729 586532068 /nfs/dbraw/zinc/53/20/68/586532068.db2.gz HAFRZFQYYAGYCW-UHFFFAOYSA-N 1 2 244.382 4.158 20 30 BIEDLO CCc1ccc([N@H+](CCCCC#N)C(C)C)cc1 ZINC000810032729 586532066 /nfs/dbraw/zinc/53/20/66/586532066.db2.gz HAFRZFQYYAGYCW-UHFFFAOYSA-N 1 2 244.382 4.158 20 30 BIEDLO CC(C)(C)C/[NH+]=C/c1c(O)ccc2ccccc21 ZINC000920174438 642444741 /nfs/dbraw/zinc/44/47/41/642444741.db2.gz MFOGQMIHDNHWAR-LICLKQGHSA-N 1 2 241.334 4.010 20 30 BIEDLO CC(C)(C)C/[NH+]=C\c1c(O)ccc2ccccc21 ZINC000920174439 642446252 /nfs/dbraw/zinc/44/62/52/642446252.db2.gz MFOGQMIHDNHWAR-YVLHZVERSA-N 1 2 241.334 4.010 20 30 BIEDLO