smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC#CCn1c[nH+]c2cc(C)c(C)cc21 165782141 538155479 /nfs/dbraw/zinc/15/54/79/538155479.db2.gz XGFZLLIAOKLVIN-UHFFFAOYSA-N 1 2 198.269 2.676 20 30 AFEDLO C=C(C)C[N@@H+](CC)Cc1cscn1 379358434 538362156 /nfs/dbraw/zinc/36/21/56/538362156.db2.gz VHQXMIBCQWGNPC-UHFFFAOYSA-N 1 2 196.319 2.541 20 30 AFEDLO C=C(C)C[N@H+](CC)Cc1cscn1 379358434 538362159 /nfs/dbraw/zinc/36/21/59/538362159.db2.gz VHQXMIBCQWGNPC-UHFFFAOYSA-N 1 2 196.319 2.541 20 30 AFEDLO C=C(CC)C[N@H+](CC(F)F)C1CC1 379359557 538363769 /nfs/dbraw/zinc/36/37/69/538363769.db2.gz YZVZZRZQKFFQCQ-UHFFFAOYSA-N 1 2 189.249 2.682 20 30 AFEDLO C=C(CC)C[N@@H+](CC(F)F)C1CC1 379359557 538363774 /nfs/dbraw/zinc/36/37/74/538363774.db2.gz YZVZZRZQKFFQCQ-UHFFFAOYSA-N 1 2 189.249 2.682 20 30 AFEDLO C=C(CC)C[N@H+](C)Cc1cscn1 379394476 538387660 /nfs/dbraw/zinc/38/76/60/538387660.db2.gz XKLOVWZPHSLKQO-UHFFFAOYSA-N 1 2 196.319 2.541 20 30 AFEDLO C=C(CC)C[N@@H+](C)Cc1cscn1 379394476 538387667 /nfs/dbraw/zinc/38/76/67/538387667.db2.gz XKLOVWZPHSLKQO-UHFFFAOYSA-N 1 2 196.319 2.541 20 30 AFEDLO C=CCC[NH2+][C@@](C)(CC)C(F)(F)F 379402181 538394096 /nfs/dbraw/zinc/39/40/96/538394096.db2.gz MMLMHUGNULPIKG-QMMMGPOBSA-N 1 2 195.228 2.883 20 30 AFEDLO C=CCC[NH2+][C@](C)(CC)C(F)(F)F 379402180 538394182 /nfs/dbraw/zinc/39/41/82/538394182.db2.gz MMLMHUGNULPIKG-MRVPVSSYSA-N 1 2 195.228 2.883 20 30 AFEDLO C=C(CC)C[N@H+](CCC)CC(F)F 379415410 538408361 /nfs/dbraw/zinc/40/83/61/538408361.db2.gz PUTTTWMSHVMBEP-UHFFFAOYSA-N 1 2 191.265 2.930 20 30 AFEDLO C=C(CC)C[N@@H+](CCC)CC(F)F 379415410 538408368 /nfs/dbraw/zinc/40/83/68/538408368.db2.gz PUTTTWMSHVMBEP-UHFFFAOYSA-N 1 2 191.265 2.930 20 30 AFEDLO C=C(CC)C[N@H+](CC(F)F)C(C)C 388630600 538434951 /nfs/dbraw/zinc/43/49/51/538434951.db2.gz KXOXLPUSFBMJAB-UHFFFAOYSA-N 1 2 191.265 2.928 20 30 AFEDLO C=C(CC)C[N@@H+](CC(F)F)C(C)C 388630600 538434952 /nfs/dbraw/zinc/43/49/52/538434952.db2.gz KXOXLPUSFBMJAB-UHFFFAOYSA-N 1 2 191.265 2.928 20 30 AFEDLO C=CC[C@@H](CC)Nc1cc[nH+]c(C)n1 389372572 538441110 /nfs/dbraw/zinc/44/11/10/538441110.db2.gz YRWAUUHKNWDZRK-SNVBAGLBSA-N 1 2 191.278 2.552 20 30 AFEDLO C=CC[C@H](CC)Nc1cc[nH+]c(C)n1 389372544 538441203 /nfs/dbraw/zinc/44/12/03/538441203.db2.gz YRWAUUHKNWDZRK-JTQLQIEISA-N 1 2 191.278 2.552 20 30 AFEDLO C=CCCCCCn1cc[nH+]c1 144459971 541306838 /nfs/dbraw/zinc/30/68/38/541306838.db2.gz YYMGVLYYFLTZIH-UHFFFAOYSA-N 1 2 164.252 2.630 20 30 AFEDLO C=CC[N@@H+](CCF)Cc1cccs1 308409693 573634540 /nfs/dbraw/zinc/63/45/40/573634540.db2.gz NTKIHYXDJUKDIB-UHFFFAOYSA-N 1 2 199.294 2.706 20 30 AFEDLO C=CC[N@H+](CCF)Cc1cccs1 308409693 573634546 /nfs/dbraw/zinc/63/45/46/573634546.db2.gz NTKIHYXDJUKDIB-UHFFFAOYSA-N 1 2 199.294 2.706 20 30 AFEDLO C=C(Cl)C[N@@H+](C)Cc1ccoc1C 308416316 573667477 /nfs/dbraw/zinc/66/74/77/573667477.db2.gz NGLPMDVHBJFRNX-UHFFFAOYSA-N 1 2 199.681 2.772 20 30 AFEDLO C=C(Cl)C[N@H+](C)Cc1ccoc1C 308416316 573667481 /nfs/dbraw/zinc/66/74/81/573667481.db2.gz NGLPMDVHBJFRNX-UHFFFAOYSA-N 1 2 199.681 2.772 20 30 AFEDLO C=C(Cl)C[NH2+]Cc1ccc(CC)o1 131664955 573918580 /nfs/dbraw/zinc/91/85/80/573918580.db2.gz HEHIPZNKTUXLPO-UHFFFAOYSA-N 1 2 199.681 2.684 20 30 AFEDLO C=CCC[NH2+]c1ccc(OC)cc1C 70592350 571675297 /nfs/dbraw/zinc/67/52/97/571675297.db2.gz ZMONLCVZFQNSRS-UHFFFAOYSA-N 1 2 191.274 2.992 20 30 AFEDLO C=C(C)CNc1cc[nH+]c(C(C)C)n1 306357257 572622538 /nfs/dbraw/zinc/62/25/38/572622538.db2.gz VFWQPIGGKPAAHT-UHFFFAOYSA-N 1 2 191.278 2.588 20 30 AFEDLO C=C(Cl)C[NH+]1Cc2ccccc2C1 307632943 572687352 /nfs/dbraw/zinc/68/73/52/572687352.db2.gz QKLRTABCXXRPRO-UHFFFAOYSA-N 1 2 193.677 2.755 20 30 AFEDLO C=C(Cl)C[N@@H+](C)Cc1occc1C 308296577 573187530 /nfs/dbraw/zinc/18/75/30/573187530.db2.gz WALXWOMLMQCKMJ-UHFFFAOYSA-N 1 2 199.681 2.772 20 30 AFEDLO C=C(Cl)C[N@H+](C)Cc1occc1C 308296577 573187534 /nfs/dbraw/zinc/18/75/34/573187534.db2.gz WALXWOMLMQCKMJ-UHFFFAOYSA-N 1 2 199.681 2.772 20 30 AFEDLO C=C(C)COc1ccc(C)[nH+]c1CC 682707485 487067347 /nfs/dbraw/zinc/06/73/47/487067347.db2.gz MYIHYMQGOKEACV-UHFFFAOYSA-N 1 2 191.274 2.907 20 30 AFEDLO C=CCCCCCOCc1[nH]cc[nH+]1 683739565 487096829 /nfs/dbraw/zinc/09/68/29/487096829.db2.gz WYZRICMCTUJXOZ-UHFFFAOYSA-N 1 2 194.278 2.673 20 30 AFEDLO C=CCSc1[nH+]cc2ccccn12 307699434 487188309 /nfs/dbraw/zinc/18/83/09/487188309.db2.gz OMRCHYNYFQOXLE-UHFFFAOYSA-N 1 2 190.271 2.612 20 30 AFEDLO C=C(C)CC/[NH+]=C/c1ccccc1O 840704726 582534689 /nfs/dbraw/zinc/53/46/89/582534689.db2.gz AMBNIDYHDCJMJO-UKTHLTGXSA-N 1 2 189.258 2.777 20 30 AFEDLO C=C(CC)C/[NH+]=C\c1ccccc1O 840710040 582537327 /nfs/dbraw/zinc/53/73/27/582537327.db2.gz NTRDDJDVNOWKPQ-LCYFTJDESA-N 1 2 189.258 2.777 20 30 AFEDLO C=C(CC)C/[NH+]=C/c1ccccc1O 840710042 582537854 /nfs/dbraw/zinc/53/78/54/582537854.db2.gz NTRDDJDVNOWKPQ-UKTHLTGXSA-N 1 2 189.258 2.777 20 30 AFEDLO CC1(C)C[C@@H]1/[NH+]=C\c1ccccc1O 840712116 582538445 /nfs/dbraw/zinc/53/84/45/582538445.db2.gz WBFLNNIIHCZKPM-LFTLCWSBSA-N 1 2 189.258 2.610 20 30 AFEDLO CC1(C)C[C@@H]1/[NH+]=C/c1ccccc1O 840712117 582538474 /nfs/dbraw/zinc/53/84/74/582538474.db2.gz WBFLNNIIHCZKPM-ZWSXMNCCSA-N 1 2 189.258 2.610 20 30 AFEDLO CC1CC(/[NH+]=C\c2ccccc2O)C1 751891197 582542691 /nfs/dbraw/zinc/54/26/91/582542691.db2.gz WGJNTVPLCQMVKJ-JYRVWZFOSA-N 1 2 189.258 2.610 20 30 AFEDLO CC1CC(/[NH+]=C/c2ccccc2O)C1 751891200 582542783 /nfs/dbraw/zinc/54/27/83/582542783.db2.gz WGJNTVPLCQMVKJ-MDWZMJQESA-N 1 2 189.258 2.610 20 30 AFEDLO C=CCC[NH2+][C@@H](C(C)C)C(F)(F)F 901412222 582585960 /nfs/dbraw/zinc/58/59/60/582585960.db2.gz FJWXWFHJZNKOJI-QMMMGPOBSA-N 1 2 195.228 2.739 20 30 AFEDLO C=CCOc1ccc(C)[nH+]c1CC 393721898 582676464 /nfs/dbraw/zinc/67/64/64/582676464.db2.gz ZJHAWHXQVBDWOO-UHFFFAOYSA-N 1 2 177.247 2.517 20 30 AFEDLO Oc1ccccc1/C=[NH+]\CCC1CC1 743045013 582737412 /nfs/dbraw/zinc/73/74/12/582737412.db2.gz WJVHJLRODRSESN-LCYFTJDESA-N 1 2 189.258 2.611 20 30 AFEDLO Oc1ccccc1/C=[NH+]/CCC1CC1 743045014 582737429 /nfs/dbraw/zinc/73/74/29/582737429.db2.gz WJVHJLRODRSESN-UKTHLTGXSA-N 1 2 189.258 2.611 20 30 AFEDLO Oc1ccccc1/C=[NH+]\C1CC=CC1 759643565 582804483 /nfs/dbraw/zinc/80/44/83/582804483.db2.gz NLIBSEKVBZXEDM-LCYFTJDESA-N 1 2 187.242 2.530 20 30 AFEDLO Oc1ccccc1/C=[NH+]/C1CC=CC1 759643576 582804520 /nfs/dbraw/zinc/80/45/20/582804520.db2.gz NLIBSEKVBZXEDM-UKTHLTGXSA-N 1 2 187.242 2.530 20 30 AFEDLO CCCCCCCOCc1[nH]cc[nH+]1 776859983 582867332 /nfs/dbraw/zinc/86/73/32/582867332.db2.gz NFDYIZQCSSPMAL-UHFFFAOYSA-N 1 2 196.294 2.897 20 30 AFEDLO CCCCCC[N@@H+]1CC[C@@](F)(C#N)C1 786438850 582896052 /nfs/dbraw/zinc/89/60/52/582896052.db2.gz VYJNHVXXTAMCLH-LLVKDONJSA-N 1 2 198.285 2.504 20 30 AFEDLO CCCCCC[N@H+]1CC[C@@](F)(C#N)C1 786438850 582896054 /nfs/dbraw/zinc/89/60/54/582896054.db2.gz VYJNHVXXTAMCLH-LLVKDONJSA-N 1 2 198.285 2.504 20 30 AFEDLO CCCCCC[N@@H+]1CC[C@](F)(C#N)C1 786438856 582896453 /nfs/dbraw/zinc/89/64/53/582896453.db2.gz VYJNHVXXTAMCLH-NSHDSACASA-N 1 2 198.285 2.504 20 30 AFEDLO CCCCCC[N@H+]1CC[C@](F)(C#N)C1 786438856 582896455 /nfs/dbraw/zinc/89/64/55/582896455.db2.gz VYJNHVXXTAMCLH-NSHDSACASA-N 1 2 198.285 2.504 20 30 AFEDLO CC(C)=CC/[NH+]=C\c1ccccc1O 790100308 582907998 /nfs/dbraw/zinc/90/79/98/582907998.db2.gz IDIQGTWWBFCJNK-LCYFTJDESA-N 1 2 189.258 2.777 20 30 AFEDLO CC(C)=CC/[NH+]=C/c1ccccc1O 790100309 582908197 /nfs/dbraw/zinc/90/81/97/582908197.db2.gz IDIQGTWWBFCJNK-UKTHLTGXSA-N 1 2 189.258 2.777 20 30 AFEDLO CC[C@@H]1C[C@H]1/[NH+]=C/c1ccccc1O 797784875 582929160 /nfs/dbraw/zinc/92/91/60/582929160.db2.gz MFXLRVOXBUJVGO-QMJOALNRSA-N 1 2 189.258 2.610 20 30 AFEDLO CC[C@@H]1C[C@H]1/[NH+]=C\c1ccccc1O 797784874 582929350 /nfs/dbraw/zinc/92/93/50/582929350.db2.gz MFXLRVOXBUJVGO-ANYQKZHNSA-N 1 2 189.258 2.610 20 30 AFEDLO C[N@@H+](CC#N)CCCC1CCCCC1 809547979 582960870 /nfs/dbraw/zinc/96/08/70/582960870.db2.gz ZBHQLRAXCXTOOU-UHFFFAOYSA-N 1 2 194.322 2.802 20 30 AFEDLO C[N@H+](CC#N)CCCC1CCCCC1 809547979 582960871 /nfs/dbraw/zinc/96/08/71/582960871.db2.gz ZBHQLRAXCXTOOU-UHFFFAOYSA-N 1 2 194.322 2.802 20 30 AFEDLO CC/C=C/C/[NH+]=C\c1ccccc1O 840707611 583110464 /nfs/dbraw/zinc/11/04/64/583110464.db2.gz QBCZTBZRVIUNST-CKCMKAJTSA-N 1 2 189.258 2.777 20 30 AFEDLO CC/C=C\C/[NH+]=C\c1ccccc1O 840707614 583110545 /nfs/dbraw/zinc/11/05/45/583110545.db2.gz QBCZTBZRVIUNST-YEVLXCOJSA-N 1 2 189.258 2.777 20 30 AFEDLO CC/C=C\C/[NH+]=C/c1ccccc1O 840707612 583110565 /nfs/dbraw/zinc/11/05/65/583110565.db2.gz QBCZTBZRVIUNST-HGUQHVECSA-N 1 2 189.258 2.777 20 30 AFEDLO CC/C=C/C/[NH+]=C/c1ccccc1O 840707613 583110605 /nfs/dbraw/zinc/11/06/05/583110605.db2.gz QBCZTBZRVIUNST-WKYGXXPFSA-N 1 2 189.258 2.777 20 30 AFEDLO CCCCCCC[NH+]1CC(C)(C#N)C1 846891283 583160812 /nfs/dbraw/zinc/16/08/12/583160812.db2.gz ZQUCHIUDVLURLY-UHFFFAOYSA-N 1 2 194.322 2.802 20 30 AFEDLO C=C(C)C[N@H+](C)CC=C(Cl)Cl 851909816 583199291 /nfs/dbraw/zinc/19/92/91/583199291.db2.gz IYTZLKGVSFUFCE-UHFFFAOYSA-N 1 2 194.105 2.813 20 30 AFEDLO C=C(C)C[N@@H+](C)CC=C(Cl)Cl 851909816 583199293 /nfs/dbraw/zinc/19/92/93/583199293.db2.gz IYTZLKGVSFUFCE-UHFFFAOYSA-N 1 2 194.105 2.813 20 30 AFEDLO CCCCCC[N@H+](CC)[C@H](C)C#N 852640507 583209403 /nfs/dbraw/zinc/20/94/03/583209403.db2.gz ZXSFLHPDMOADGV-LLVKDONJSA-N 1 2 182.311 2.801 20 30 AFEDLO CCCCCC[N@@H+](CC)[C@H](C)C#N 852640507 583209407 /nfs/dbraw/zinc/20/94/07/583209407.db2.gz ZXSFLHPDMOADGV-LLVKDONJSA-N 1 2 182.311 2.801 20 30 AFEDLO CCCCCC[N@H+](CC)[C@@H](C)C#N 852640513 583209977 /nfs/dbraw/zinc/20/99/77/583209977.db2.gz ZXSFLHPDMOADGV-NSHDSACASA-N 1 2 182.311 2.801 20 30 AFEDLO CCCCCC[N@@H+](CC)[C@@H](C)C#N 852640513 583209978 /nfs/dbraw/zinc/20/99/78/583209978.db2.gz ZXSFLHPDMOADGV-NSHDSACASA-N 1 2 182.311 2.801 20 30 AFEDLO C=CCCNc1cc[nH+]c(C(C)C)n1 853791875 583232296 /nfs/dbraw/zinc/23/22/96/583232296.db2.gz YCELLTZUHOTOAU-UHFFFAOYSA-N 1 2 191.278 2.588 20 30 AFEDLO CC#CCCn1c[nH+]c(C(C)(C)C)c1 865376637 583325365 /nfs/dbraw/zinc/32/53/65/583325365.db2.gz XBUJPYKNZKUPAH-UHFFFAOYSA-N 1 2 190.290 2.594 20 30 AFEDLO C=C(Cl)Cn1c[nH+]c(C(C)(C)C)c1 865374595 583325676 /nfs/dbraw/zinc/32/56/76/583325676.db2.gz IFILNWJOLJPYMU-UHFFFAOYSA-N 1 2 198.697 2.933 20 30 AFEDLO C[C@H](C#N)[N@H+](CCCC1CC1)C1CC1 878920088 583415317 /nfs/dbraw/zinc/41/53/17/583415317.db2.gz SAJJLDJYOBGYTA-SNVBAGLBSA-N 1 2 192.306 2.553 20 30 AFEDLO C[C@H](C#N)[N@@H+](CCCC1CC1)C1CC1 878920088 583415318 /nfs/dbraw/zinc/41/53/18/583415318.db2.gz SAJJLDJYOBGYTA-SNVBAGLBSA-N 1 2 192.306 2.553 20 30 AFEDLO C[C@@H](C#N)[N@H+](CCCC1CC1)C1CC1 878920087 583415366 /nfs/dbraw/zinc/41/53/66/583415366.db2.gz SAJJLDJYOBGYTA-JTQLQIEISA-N 1 2 192.306 2.553 20 30 AFEDLO C[C@@H](C#N)[N@@H+](CCCC1CC1)C1CC1 878920087 583415368 /nfs/dbraw/zinc/41/53/68/583415368.db2.gz SAJJLDJYOBGYTA-JTQLQIEISA-N 1 2 192.306 2.553 20 30 AFEDLO C=C(C)C[N@H+](CC(F)F)C1CCC1 887097454 583504740 /nfs/dbraw/zinc/50/47/40/583504740.db2.gz UORVSMIATLDGSK-UHFFFAOYSA-N 1 2 189.249 2.682 20 30 AFEDLO C=C(C)C[N@@H+](CC(F)F)C1CCC1 887097454 583504742 /nfs/dbraw/zinc/50/47/42/583504742.db2.gz UORVSMIATLDGSK-UHFFFAOYSA-N 1 2 189.249 2.682 20 30 AFEDLO C=CC[C@H](CC)Nc1cccc[nH+]1 308247714 491087839 /nfs/dbraw/zinc/08/78/39/491087839.db2.gz YBQJMCFLTBIYCO-JTQLQIEISA-N 1 2 176.263 2.848 20 30 AFEDLO C=CC[C@@H](CC)Nc1cccc[nH+]1 308247715 491087711 /nfs/dbraw/zinc/08/77/11/491087711.db2.gz YBQJMCFLTBIYCO-SNVBAGLBSA-N 1 2 176.263 2.848 20 30 AFEDLO C=C(CC)C[N@H+](C)Cc1nccs1 308303808 491094581 /nfs/dbraw/zinc/09/45/81/491094581.db2.gz NGFCLHIUJAKTPT-UHFFFAOYSA-N 1 2 196.319 2.541 20 30 AFEDLO C=C(CC)C[N@@H+](C)Cc1nccs1 308303808 491094583 /nfs/dbraw/zinc/09/45/83/491094583.db2.gz NGFCLHIUJAKTPT-UHFFFAOYSA-N 1 2 196.319 2.541 20 30 AFEDLO C=CCCCCNc1cc[nH+]c(C)n1 308460125 491105610 /nfs/dbraw/zinc/10/56/10/491105610.db2.gz FKAUZCWVROMNAX-UHFFFAOYSA-N 1 2 191.278 2.553 20 30 AFEDLO C=CC[C@@H](CC)Nc1cc(C)[nH+]cn1 308584856 491112887 /nfs/dbraw/zinc/11/28/87/491112887.db2.gz 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