smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH2+]=C(C=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NOC(=O)NC(Cl)=C(Cl)Cl ZINC000004277455 194386980 /nfs/dbraw/zinc/38/69/80/194386980.db2.gz LSCMGXNHNNJXME-OWOJBTEDSA-N 1 1 470.584 5.579 40 30 JKEBMO CCN(CC)c1ccc(C=[NH+]Nc2cc(C=Cc3ccccc3)nc3ccc(OC)cc32)cc1 ZINC000016678482 520882671 /nfs/dbraw/zinc/88/26/71/520882671.db2.gz UDTMGYOBNDUXBM-CPLWOVSASA-N 1 1 450.586 6.706 40 30 JKEBMO O=C1C=CC(=[NH+]Nc2cccc3ccccc32)C=C1C=Nc1ccc2oc(-c3ccc(F)cc3)nc2c1 ZINC000016526185 526341957 /nfs/dbraw/zinc/34/19/57/526341957.db2.gz RAHAIKSZMGFUIN-RRCVGMJBSA-N 1 1 486.506 8.659 40 30 JKEBMO C=C[C@@H]1C[C@]23C[C@H]([C@H](OC(=O)C45CC6CC(CC(C6)C4)C5)c4ccnc5ccc(OC)cc54)[N@@H+]2CC[C@H]13 ZINC000008863614 554760888 /nfs/dbraw/zinc/76/08/88/554760888.db2.gz PDOFQGBTKHOAJN-GPEGXQJRSA-N 1 1 498.667 6.083 40 30 JKEBMO Cc1cc(-c2nc3ccccc3o2)ccc1N=CC1=CC(=[NH+]Nc2cccc(Cl)c2)C=CC1=O ZINC000008964395 554838275 /nfs/dbraw/zinc/83/82/75/554838275.db2.gz SRUKRNHPJMYAEY-ALOWENIPSA-N 1 1 466.928 8.328 40 30 JKEBMO C/C(=N\c1ccc(S(=O)(=O)c2ccc(/[NH+]=C(\C)N3CCCCC3)cc2)cc1)N1CCCCC1 ZINC000017968348 556273629 /nfs/dbraw/zinc/27/36/29/556273629.db2.gz LFCXHSXPKZYWBT-GPAWKIAZSA-N 1 1 466.651 5.591 40 30 JKEBMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Cl)c1OCc1ccccc1C#N ZINC000035353013 569681859 /nfs/dbraw/zinc/68/18/59/569681859.db2.gz YBKIKWVUWXTSHI-UHFFFAOYSA-N 1 1 492.044 5.293 40 30 JKEBMO CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@](C)(O)C#CC[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000095346030 569722192 /nfs/dbraw/zinc/72/21/92/569722192.db2.gz GCGPCCBFTOUOSH-HUAAZGBFSA-N 1 1 468.770 7.802 40 30 JKEBMO CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@](C)(O)C#CC[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000095346030 569722193 /nfs/dbraw/zinc/72/21/93/569722193.db2.gz GCGPCCBFTOUOSH-HUAAZGBFSA-N 1 1 468.770 7.802 40 30 JKEBMO O=C1C=CC(=[NH+]Nc2cccc(C(F)(F)F)c2)C=C1C=Nc1ccc(N2CCOCC2)cc1 ZINC000100508764 569763244 /nfs/dbraw/zinc/76/32/44/569763244.db2.gz RVWZUAKCKANCTF-HOEVZMQCSA-N 1 1 454.452 6.414 40 30 JKEBMO Brc1ccc(NN=C(N=Nc2ccccc2)c2ccc(C=[NH+][N-]c3ccccc3)cc2)cc1 ZINC000104079481 569840440 /nfs/dbraw/zinc/84/04/40/569840440.db2.gz AUADFXAHIJUUST-ZWEZHRGVSA-N 1 1 497.400 7.453 40 30 JKEBMO Brc1ccc(NN=C(N=Nc2ccccc2)c2ccc(C=[NH+][N-]c3ccccc3)cc2)cc1 ZINC000104079478 569840463 /nfs/dbraw/zinc/84/04/63/569840463.db2.gz AUADFXAHIJUUST-OTBIZUPHSA-N 1 1 497.400 7.453 40 30 JKEBMO CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CC[N@H+]5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918672 569863448 /nfs/dbraw/zinc/86/34/48/569863448.db2.gz SKYIWOGZYIRINV-MVTMNHJVSA-N 1 1 483.737 6.578 40 30 JKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(CN=Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2C)cc1 ZINC000409104341 570129646 /nfs/dbraw/zinc/12/96/46/570129646.db2.gz DASZQVNAGVCOMP-RWPZCVJISA-N 1 1 473.499 6.313 40 30 JKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)c2C)cc1 ZINC000409212439 570170425 /nfs/dbraw/zinc/17/04/25/570170425.db2.gz QBALZYJJGHJWIQ-YCJCGMCGSA-N 1 1 452.668 6.029 40 30 JKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/SC(=Nc4cccc(Cl)c4C)NC3=O)c2C)cc1 ZINC000409239568 570181291 /nfs/dbraw/zinc/18/12/91/570181291.db2.gz HHWBJIMNCXKUKH-PCLIKHOPSA-N 1 1 493.076 6.794 40 30 JKEBMO Cc1ccc(C)c(N[NH+]=C2C=CC(=O)C(C=Nc3ccc4oc(-c5ccc(F)cc5)nc4c3)=C2)c1 ZINC000016284635 526257735 /nfs/dbraw/zinc/25/77/35/526257735.db2.gz RWPPJYBFIZBVBQ-QYDKZEOXSA-N 1 1 464.500 8.122 40 30 JKEBMO COc1ccccc1/C=C/c1nc(C#N)c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)o1 ZINC000016768409 556158845 /nfs/dbraw/zinc/15/88/45/556158845.db2.gz VEZVVTUQJBJIID-WUKNDPDISA-N 1 1 476.580 5.637 40 30 JKEBMO CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@](C)(O)C#CC[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000095346029 569722187 /nfs/dbraw/zinc/72/21/87/569722187.db2.gz GCGPCCBFTOUOSH-QVCLBHBZSA-N 1 1 468.770 7.802 40 30 JKEBMO CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@](C)(O)C#CC[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000095346029 569722188 /nfs/dbraw/zinc/72/21/88/569722188.db2.gz GCGPCCBFTOUOSH-QVCLBHBZSA-N 1 1 468.770 7.802 40 30 JKEBMO CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@](C)(O)C#CC[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000095346028 569722231 /nfs/dbraw/zinc/72/22/31/569722231.db2.gz GCGPCCBFTOUOSH-BCIHRMBNSA-N 1 1 468.770 7.802 40 30 JKEBMO CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@](C)(O)C#CC[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000095346028 569722232 /nfs/dbraw/zinc/72/22/32/569722232.db2.gz GCGPCCBFTOUOSH-BCIHRMBNSA-N 1 1 468.770 7.802 40 30 JKEBMO CCCCCCCCCCCCCCCCNC(=S)N/[NH+]=C\c1ccc(N(CC)CC)cc1 ZINC000100356850 569757945 /nfs/dbraw/zinc/75/79/45/569757945.db2.gz CHQDFSAVLNANTL-JVCXMKTPSA-N 1 1 474.803 7.812 40 30 JKEBMO CC([NH+]=C1C=CC(=NNc2ccccc2)C=C1)=C1C(=O)c2ccccc2N(c2ccccc2)C1=O ZINC000100370491 569758302 /nfs/dbraw/zinc/75/83/02/569758302.db2.gz OYQLRCHUZXTKDK-DYYBZEKYSA-N 1 1 458.521 7.252 40 30 JKEBMO Cc1ccc(N[NH+]=C2C=CC(=O)C(C=Nc3cccc(-c4nc5cc(C)c(C)cc5o4)c3)=C2)cc1C ZINC000100935924 569776556 /nfs/dbraw/zinc/77/65/56/569776556.db2.gz DABUZDUOEYOZIN-DAQBEKOVSA-N 1 1 474.564 8.600 40 30 JKEBMO CCCCCCCCCCCCCCCCCCNC(=S)N/[NH+]=C/c1ccc(N(C)C)cc1 ZINC000104365264 569845367 /nfs/dbraw/zinc/84/53/67/569845367.db2.gz ZOZCSOWZTXAWHX-QCWLDUFUSA-N 1 1 474.803 7.812 40 30 JKEBMO CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=[NH+]/CCCN5CCOCC5)[C@@]4(C)CC[C@@H]32)C1 ZINC000118931543 569864008 /nfs/dbraw/zinc/86/40/08/569864008.db2.gz RQUUYIAYQYSLGX-XKARGQNCSA-N 1 1 456.671 5.044 40 30 JKEBMO CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc([NH+](CC)CC)cc4)c3C)S2)cc1 ZINC000408759699 570036565 /nfs/dbraw/zinc/03/65/65/570036565.db2.gz JZBFOIFANOCPNM-ITYLOYPMSA-N 1 1 472.658 6.394 40 30 JKEBMO C=CCc1cc(Nc2c3ccc(Cl)cc3nc3ccc(OC)cc32)cc(C[NH+](CC)CC)c1O ZINC000004522475 194391623 /nfs/dbraw/zinc/39/16/23/194391623.db2.gz AUTVGSUEDPIEHO-UHFFFAOYSA-N 1 1 476.020 7.070 40 30 JKEBMO Brc1ccc(N/C(=[NH+]/c2ccc(Br)cc2)c2cccc3ccccc32)cc1 ZINC000033450106 518209649 /nfs/dbraw/zinc/20/96/49/518209649.db2.gz CDZJOGWNPNDLDK-UHFFFAOYSA-N 1 1 480.203 7.555 40 30 JKEBMO CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=[NH+]\CCCN5CCOCC5)[C@@]4(C)CC[C@@H]32)C1 ZINC000004897433 519757739 /nfs/dbraw/zinc/75/77/39/519757739.db2.gz RQUUYIAYQYSLGX-SWTXWOMWSA-N 1 1 456.671 5.044 40 30 JKEBMO Cc1ccc(N[NH+]=C2C=CC(=O)C(C=Nc3cccc(-c4nc5cc(C)c(C)cc5o4)c3)=C2)cc1C ZINC000016311877 525972956 /nfs/dbraw/zinc/97/29/56/525972956.db2.gz DABUZDUOEYOZIN-RRDKUXRRSA-N 1 1 474.564 8.600 40 30 JKEBMO OC(C=C([NH2+]Nc1ccccc1)c1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F ZINC000005062843 554486022 /nfs/dbraw/zinc/48/60/22/554486022.db2.gz QAVCFWCWMFFPOM-WGARJPEWSA-N 1 1 455.196 5.511 40 30 JKEBMO N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@@H+](Cc3ccc(-c4ccccn4)cc3)C2)c1 ZINC000005396856 554489738 /nfs/dbraw/zinc/48/97/38/554489738.db2.gz DQVPBDUFPKDICT-JYFHCDHNSA-N 1 1 458.565 5.068 40 30 biogenic,in-vitro JKEBMO O=C1C=CC(=[NH+]Nc2cccc(Cl)c2)C=C1C=Nc1ccc(-c2cc3ccccc3oc2=O)cc1 ZINC000013548902 555490771 /nfs/dbraw/zinc/49/07/71/555490771.db2.gz MVGPENNKKRGCOM-PYLJCRHBSA-N 1 1 479.923 7.985 40 30 JKEBMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CCC[C@@H]4C(O)(c4ccccc4)c4ccccc4)[C@H]3C[C@@H]12 ZINC000012886579 556124604 /nfs/dbraw/zinc/12/46/04/556124604.db2.gz XLALVLYSXISYON-BZJKQDBHSA-N 1 1 485.668 5.701 40 30 JKEBMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CCC[C@@H]4C(O)(c4ccccc4)c4ccccc4)[C@H]3C[C@H]12 ZINC000012886586 556124623 /nfs/dbraw/zinc/12/46/23/556124623.db2.gz XLALVLYSXISYON-VWOHDZPISA-N 1 1 485.668 5.701 40 30 JKEBMO Cc1cc(N(C)C)cc(C)c1C(=Nc1ccc([NH+]=C(NO)c2c(C)cc(N(C)C)cc2C)cc1)NO ZINC000018151930 556294702 /nfs/dbraw/zinc/29/47/02/556294702.db2.gz MDCHJYQJNYSQKF-UHFFFAOYSA-N 1 1 488.636 5.166 40 30 JKEBMO N#Cc1ccccc1COc1ccc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1Cl ZINC000033853336 569636330 /nfs/dbraw/zinc/63/63/30/569636330.db2.gz PHPYGMKCIZBDOO-UHFFFAOYSA-N 1 1 462.018 5.284 40 30 JKEBMO COc1c2c(cc3c1[C@@H](CC(=O)/C=C\C=C(\C)CCC1=C(C)CCCC1(C)C)[N@H+](C)CC3)OCO2 ZINC000033916353 569637497 /nfs/dbraw/zinc/63/74/97/569637497.db2.gz MURVJQSDIIPTEC-JQNVHJSYSA-N 1 1 479.661 6.721 40 30 JKEBMO COc1c2c(cc3c1[C@@H](CC(=O)/C=C\C=C(\C)CCC1=C(C)CCCC1(C)C)[N@@H+](C)CC3)OCO2 ZINC000033916353 569637498 /nfs/dbraw/zinc/63/74/98/569637498.db2.gz MURVJQSDIIPTEC-JQNVHJSYSA-N 1 1 479.661 6.721 40 30 JKEBMO CCCCCCCCCCCCCCCCNC(=S)N/[NH+]=C/c1ccc(N(CC)CC)cc1 ZINC000100356853 569757921 /nfs/dbraw/zinc/75/79/21/569757921.db2.gz CHQDFSAVLNANTL-QCWLDUFUSA-N 1 1 474.803 7.812 40 30 JKEBMO COc1c2c(cc3c1[C@H](CC(=O)/C=C\C=C(\C)CCC1=C(C)CCCC1(C)C)[N@H+](C)CC3)OCO2 ZINC000100745049 569768672 /nfs/dbraw/zinc/76/86/72/569768672.db2.gz MURVJQSDIIPTEC-ZDDXAENASA-N 1 1 479.661 6.721 40 30 JKEBMO COc1c2c(cc3c1[C@H](CC(=O)/C=C\C=C(\C)CCC1=C(C)CCCC1(C)C)[N@@H+](C)CC3)OCO2 ZINC000100745049 569768674 /nfs/dbraw/zinc/76/86/74/569768674.db2.gz MURVJQSDIIPTEC-ZDDXAENASA-N 1 1 479.661 6.721 40 30 JKEBMO CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CC[N@H+]5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918671 569863468 /nfs/dbraw/zinc/86/34/68/569863468.db2.gz SKYIWOGZYIRINV-OLAQNHNWSA-N 1 1 483.737 6.578 40 30 JKEBMO CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=[NH+]/CCCN5CCOCC5)[C@@]4(C)CC[C@@H]32)C1 ZINC000118931542 569863987 /nfs/dbraw/zinc/86/39/87/569863987.db2.gz RQUUYIAYQYSLGX-SBKHMNHESA-N 1 1 456.671 5.044 40 30 JKEBMO CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc([NH+](CC)CC)cc4)c3C)S2)cc1 ZINC000408952156 570084231 /nfs/dbraw/zinc/08/42/31/570084231.db2.gz KNYFATAJBYFWEB-NLRVBDNBSA-N 1 1 488.657 6.231 40 30 JKEBMO Cc1ccc(N[NH+]=C2C=CC(=O)C(C=Nc3cccc(-c4nc5cc(C)c(C)cc5o4)c3)=C2)cc1C ZINC000257345396 570151988 /nfs/dbraw/zinc/15/19/88/570151988.db2.gz DABUZDUOEYOZIN-KHYIPCOHSA-N 1 1 474.564 8.600 40 30 JKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)c2C)cc1 ZINC000409175361 570156580 /nfs/dbraw/zinc/15/65/80/570156580.db2.gz XXZSBJGNPJAGOR-WGOQTCKBSA-N 1 1 484.625 6.049 40 30 JKEBMO CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc([NH+](CC)CC)cc3)c2C)S/C1=N/c1ccc(F)cc1 ZINC000409245084 570183649 /nfs/dbraw/zinc/18/36/49/570183649.db2.gz NDNVXSUOOUDQIQ-WHKVSDCVSA-N 1 1 490.648 6.703 40 30 JKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(C=Nn3c(=O)c4ccccc4nc3C3CCCCC3)c2C)cc1 ZINC000409300146 570196405 /nfs/dbraw/zinc/19/64/05/570196405.db2.gz XGXVGPRVICLIAE-UHFFFAOYSA-N 1 1 495.671 6.580 40 30 JKEBMO CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@](C)(O)C#CC[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000059415304 195399372 /nfs/dbraw/zinc/39/93/72/195399372.db2.gz GCGPCCBFTOUOSH-UVXOPOLESA-N 1 1 468.770 7.802 40 30 JKEBMO CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@](C)(O)C#CC[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000059415304 195399375 /nfs/dbraw/zinc/39/93/75/195399375.db2.gz GCGPCCBFTOUOSH-UVXOPOLESA-N 1 1 468.770 7.802 40 30 JKEBMO C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](CC#CC[C@](O)(c1ccccc1)c1ccccc1Br)C2 ZINC000002440863 554209720 /nfs/dbraw/zinc/20/97/20/554209720.db2.gz PBIQFUZKYRBPQF-CAVYSCNFSA-N 1 1 466.463 5.979 40 30 JKEBMO COc1cc(Br)cc(/C=N/c2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)c1O ZINC000023411628 556052498 /nfs/dbraw/zinc/05/24/98/556052498.db2.gz DVWJJDKSDPNFBG-RPPGKUMJSA-N 1 1 482.403 5.405 40 30 JKEBMO COc1cc(Br)cc(/C=N/c2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)c1O ZINC000023411628 556052501 /nfs/dbraw/zinc/05/25/01/556052501.db2.gz DVWJJDKSDPNFBG-RPPGKUMJSA-N 1 1 482.403 5.405 40 30 JKEBMO C/C(=N/c1ccc(S(=O)(=O)c2ccc(/[NH+]=C(/C)N3CCCCC3)cc2)cc1)N1CCCCC1 ZINC000017174749 556232096 /nfs/dbraw/zinc/23/20/96/556232096.db2.gz LFCXHSXPKZYWBT-ZDSKVHJSSA-N 1 1 466.651 5.591 40 30 JKEBMO C[N@@H+]1CCc2c(C#N)c(/N=C/c3ccc(Sc4ccc(Cl)cc4)c([N+](=O)[O-])c3)sc2C1 ZINC000032124850 556428198 /nfs/dbraw/zinc/42/81/98/556428198.db2.gz YIRNASHCZQHXSL-BRJLIKDPSA-N 1 1 468.991 6.071 40 30 JKEBMO C[N@H+]1CCc2c(C#N)c(/N=C/c3ccc(Sc4ccc(Cl)cc4)c([N+](=O)[O-])c3)sc2C1 ZINC000032124850 556428201 /nfs/dbraw/zinc/42/82/01/556428201.db2.gz YIRNASHCZQHXSL-BRJLIKDPSA-N 1 1 468.991 6.071 40 30 JKEBMO Cc1ccc2nc(-c3cccc(N=CC4=CC(=[NH+]Nc5cc(C)ccc5C)C=CC4=O)c3)oc2c1 ZINC000100936344 569776588 /nfs/dbraw/zinc/77/65/88/569776588.db2.gz RNZNMAPISLHVBC-PVPSGEEESA-N 1 1 460.537 8.292 40 30 JKEBMO C[NH+]1CCN(c2ccc(/C=N\c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)cc2[N+](=O)[O-])CC1 ZINC000138749425 569866319 /nfs/dbraw/zinc/86/63/19/569866319.db2.gz GMFHDZYMMIRXDX-GEGDGZKASA-N 1 1 465.623 5.181 40 30 JKEBMO O=C(Nc1ccccc1)c1c2c(sc1N=CC1=CC(=[NH+]Nc3ccccc3)C=CC1=O)CCCC2 ZINC000408854672 570056276 /nfs/dbraw/zinc/05/62/76/570056276.db2.gz BAOZBZCBGCWGMB-LPVOZUPJSA-N 1 1 480.593 7.751 40 30 JKEBMO COc1ccc(C/[NH+]=C\c2ccc(OCc3ccc(Br)cc3Br)cc2)cc1 ZINC000409188430 570161122 /nfs/dbraw/zinc/16/11/22/570161122.db2.gz ZDFQPCDFHGAIBJ-QFEZKATASA-N 1 1 489.207 6.418 40 30 JKEBMO CCCCCCCCCCCC[C@](C#N)(CCC[N@@H+](C)CCc1ccccc1)c1ccccc1 ZINC000008214450 554564143 /nfs/dbraw/zinc/56/41/43/554564143.db2.gz KLBJRPVUPJXXCM-JGCGQSQUSA-N 1 1 460.750 8.714 40 30 in-man JKEBMO C=C[C@@H]1C[C@]23C[C@H]([C@@H](OC(=O)C45CC6CC(CC(C6)C4)C5)c4ccnc5ccc(OC)cc54)[N@@H+]2CC[C@H]13 ZINC000008863612 554760877 /nfs/dbraw/zinc/76/08/77/554760877.db2.gz PDOFQGBTKHOAJN-JEMZJHHSSA-N 1 1 498.667 6.083 40 30 JKEBMO [NH2+]=C(NOC(=O)Nc1ccc(Cl)cc1)c1ccc(OC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000013563478 555498352 /nfs/dbraw/zinc/49/83/52/555498352.db2.gz AMKJAZIOKPMHKO-UHFFFAOYSA-N 1 1 459.289 5.473 40 30 JKEBMO Cc1ccc2nc(-c3ccc(N=CC4=CC(=[NH+]Nc5ccc(Cl)cc5)C=CC4=O)cc3)sc2c1 ZINC000013574333 555512759 /nfs/dbraw/zinc/51/27/59/555512759.db2.gz KEFSOZDLUNUZCN-ALOWENIPSA-N 1 1 482.996 8.797 40 30 JKEBMO CCOc1ccc(/C=C/c2nc(C#N)c(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)o2)cc1 ZINC000016768482 556158753 /nfs/dbraw/zinc/15/87/53/556158753.db2.gz UISHBKWJEUOTNA-OBGWFSINSA-N 1 1 490.607 6.027 40 30 JKEBMO O=[N+]([O-])c1ccc(/C(=N/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1 ZINC000017729728 556265208 /nfs/dbraw/zinc/26/52/08/556265208.db2.gz QETZUAKCPLMWED-OWWNRXNESA-N 1 1 476.580 5.754 40 30 JKEBMO CC([NH+]=C1C=CC(=NNc2ccccc2)C(C)=C1C)=C1C(=O)c2ccccc2N(c2ccccc2)C1=O ZINC000100643616 569766044 /nfs/dbraw/zinc/76/60/44/569766044.db2.gz ADTYCGVDEKCDLS-VJIMYQDWSA-N 1 1 486.575 7.869 40 30 JKEBMO COc1c2c(cc3c1[C@H](CC(=O)/C=C\C=C(/C)CCC1=C(C)CCCC1(C)C)[N@H+](C)CC3)OCO2 ZINC000100745050 569768657 /nfs/dbraw/zinc/76/86/57/569768657.db2.gz MURVJQSDIIPTEC-ORQJGDMESA-N 1 1 479.661 6.721 40 30 JKEBMO COc1c2c(cc3c1[C@H](CC(=O)/C=C\C=C(/C)CCC1=C(C)CCCC1(C)C)[N@@H+](C)CC3)OCO2 ZINC000100745050 569768661 /nfs/dbraw/zinc/76/86/61/569768661.db2.gz MURVJQSDIIPTEC-ORQJGDMESA-N 1 1 479.661 6.721 40 30 JKEBMO O=C1/C(=N/c2ccc(F)c(C(F)(F)F)c2)c2ccccc2N1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000039379111 569809639 /nfs/dbraw/zinc/80/96/39/569809639.db2.gz GPCANKFLRZWGRG-WGPBWIAQSA-N 1 1 496.508 5.087 40 30 JKEBMO Brc1ccc(NN=C(N=Nc2ccccc2)c2ccc(C=[NH+][N-]c3ccccc3)cc2)cc1 ZINC000104079473 569840576 /nfs/dbraw/zinc/84/05/76/569840576.db2.gz AUADFXAHIJUUST-WPNDAIHRSA-N 1 1 497.400 7.453 40 30 JKEBMO N=C(NC(=[NH2+])c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000104817258 569846529 /nfs/dbraw/zinc/84/65/29/569846529.db2.gz XSJGLPXVMJDYCC-UHFFFAOYSA-N 1 1 465.213 5.108 40 30 JKEBMO C[NH+]1CCN(c2ccc(/C=N\c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)cc2[N+](=O)[O-])CC1 ZINC000138749629 569866321 /nfs/dbraw/zinc/86/63/21/569866321.db2.gz GMFHDZYMMIRXDX-ZQZJVFIWSA-N 1 1 465.623 5.181 40 30 JKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2C)cc1 ZINC000408912434 570073469 /nfs/dbraw/zinc/07/34/69/570073469.db2.gz GEWPDNJFCLZZJJ-PPOKSSTKSA-N 1 1 479.712 8.159 40 30 JKEBMO Cc1ccc(N[NH+]=C2C=CC(=O)C(C=Nc3cccc(-c4nc5cc(Cl)ccc5o4)c3)=C2)cc1C ZINC000257345400 570151946 /nfs/dbraw/zinc/15/19/46/570151946.db2.gz HGKLCCJIPASHJD-UYIFWIPFSA-N 1 1 480.955 8.637 40 30 JKEBMO C[N@@H+]1CCc2c(C#N)c(/N=C/c3cn(Cc4ccc5ccccc5c4)c4ccccc34)sc2C1 ZINC000409203552 570166442 /nfs/dbraw/zinc/16/64/42/570166442.db2.gz XXJSWDPNUANPAR-WCMJOSRZSA-N 1 1 460.606 6.514 40 30 JKEBMO C[N@H+]1CCc2c(C#N)c(/N=C/c3cn(Cc4ccc5ccccc5c4)c4ccccc34)sc2C1 ZINC000409203552 570166444 /nfs/dbraw/zinc/16/64/44/570166444.db2.gz XXJSWDPNUANPAR-WCMJOSRZSA-N 1 1 460.606 6.514 40 30 JKEBMO CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@](C)(O)C#CC[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000059415299 195399304 /nfs/dbraw/zinc/39/93/04/195399304.db2.gz GCGPCCBFTOUOSH-ZSLXANFHSA-N 1 1 468.770 7.802 40 30 JKEBMO CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@](C)(O)C#CC[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000059415299 195399307 /nfs/dbraw/zinc/39/93/07/195399307.db2.gz GCGPCCBFTOUOSH-ZSLXANFHSA-N 1 1 468.770 7.802 40 30 JKEBMO Cc1ccc(N[NH+]=C2C=CC(=O)C(C=Nc3cccc(-c4nc5cc(Cl)ccc5o4)c3)=C2)cc1C ZINC000016311883 525973279 /nfs/dbraw/zinc/97/32/79/525973279.db2.gz HGKLCCJIPASHJD-ZWBTVFMKSA-N 1 1 480.955 8.637 40 30 JKEBMO O=C1C=CC(=[NH+]Nc2ccc(Br)cc2)C=C1C=Nc1ccc(N2CCOCC2)cc1 ZINC000006444742 554538942 /nfs/dbraw/zinc/53/89/42/554538942.db2.gz IEJNCOSOSHIAAF-OVFURWPXSA-N 1 1 465.351 6.157 40 30 JKEBMO C#CCn1c(C)c(Cn2cc(CC[N@H+](C)Cc3c(C)n(CC#C)c4ccccc34)cn2)c2ccccc21 ZINC000014000304 555668300 /nfs/dbraw/zinc/66/83/00/555668300.db2.gz ICTAWPPEGNOAPK-UHFFFAOYSA-N 1 1 487.651 5.399 40 30 JKEBMO COc1c2c(cc3c1[C@@H](CC(=O)/C=C\C=C(/C)CCC1=C(C)CCCC1(C)C)[N@H+](C)CC3)OCO2 ZINC000033916354 569637394 /nfs/dbraw/zinc/63/73/94/569637394.db2.gz MURVJQSDIIPTEC-DKVHUUKJSA-N 1 1 479.661 6.721 40 30 JKEBMO COc1c2c(cc3c1[C@@H](CC(=O)/C=C\C=C(/C)CCC1=C(C)CCCC1(C)C)[N@@H+](C)CC3)OCO2 ZINC000033916354 569637396 /nfs/dbraw/zinc/63/73/96/569637396.db2.gz MURVJQSDIIPTEC-DKVHUUKJSA-N 1 1 479.661 6.721 40 30 JKEBMO Cc1ccc([NH+]=C(NN=Cc2cn(-c3ccccc3)nc2-c2ccccc2)c2ccccc2)cc1 ZINC000096113520 569732916 /nfs/dbraw/zinc/73/29/16/569732916.db2.gz UBPZFTXOVFFVGL-YQYKVWLJSA-N 1 1 455.565 6.741 40 30 JKEBMO Cc1ccc(N[NH+]=C2C=CC(=O)C(C=Nc3cccc(-c4nc5cc(Cl)ccc5o4)c3)=C2)cc1C ZINC000100935919 569776598 /nfs/dbraw/zinc/77/65/98/569776598.db2.gz HGKLCCJIPASHJD-RYXBLJDPSA-N 1 1 480.955 8.637 40 30 JKEBMO CCCCCCCCCCCCCCCCCCNC(=S)N/[NH+]=C\c1ccc(N(C)C)cc1 ZINC000104365259 569845287 /nfs/dbraw/zinc/84/52/87/569845287.db2.gz ZOZCSOWZTXAWHX-JVCXMKTPSA-N 1 1 474.803 7.812 40 30 JKEBMO CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=[NH+]\CCCN5CCOCC5)[C@@]4(C)CC[C@@H]32)C1 ZINC000118931541 569863965 /nfs/dbraw/zinc/86/39/65/569863965.db2.gz RQUUYIAYQYSLGX-BKNJDSQYSA-N 1 1 456.671 5.044 40 30 JKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/SC(=Nc4ccc(OC)cc4)NC3=O)c2C)cc1 ZINC000408962232 570086363 /nfs/dbraw/zinc/08/63/63/570086363.db2.gz RDGCCKRSIOMAES-KOEQRZSOSA-N 1 1 474.630 5.841 40 30 JKEBMO CCCCCCCCCCCC[C@@](C#N)(CCC[N@@H+](C)CCc1ccccc1)c1ccccc1 ZINC000036126886 520014289 /nfs/dbraw/zinc/01/42/89/520014289.db2.gz KLBJRPVUPJXXCM-YTTGMZPUSA-N 1 1 460.750 8.714 40 30 in-man JKEBMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCc1ccccc1C#N ZINC000033787338 569635137 /nfs/dbraw/zinc/63/51/37/569635137.db2.gz SMTAHTARWFPRAC-UHFFFAOYSA-N 1 1 471.626 5.029 40 30 JKEBMO C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](CC#CC[C@](O)(c1ccccc1)c1ccc(Br)cc1)C2 ZINC000100737878 569768316 /nfs/dbraw/zinc/76/83/16/569768316.db2.gz FTZWVSCJAFFKKR-URORMMCBSA-N 1 1 466.463 5.979 40 30 JKEBMO CCCCCCCCN(CCC#N)CCOCCOCC[N@@H+](CCC#N)CCCCCCCC ZINC000100923479 569775962 /nfs/dbraw/zinc/77/59/62/569775962.db2.gz QBNHTDUAQJKBNB-UHFFFAOYSA-N 1 1 478.766 6.172 40 30 JKEBMO CCCCCCCCN(CCC#N)CCOCCOCC[N@H+](CCC#N)CCCCCCCC ZINC000100923479 569775964 /nfs/dbraw/zinc/77/59/64/569775964.db2.gz QBNHTDUAQJKBNB-UHFFFAOYSA-N 1 1 478.766 6.172 40 30 JKEBMO C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccnc2ccc(OC)cc21 ZINC000253612079 570104741 /nfs/dbraw/zinc/10/47/41/570104741.db2.gz NSNOOXWSDJFPSY-JWVBXVKDSA-N 1 1 486.656 5.941 40 30 JKEBMO Brc1ccc(COc2ccc(/C=[NH+]/Cc3ccccc3)cc2)c(Br)c1 ZINC000409187076 570160864 /nfs/dbraw/zinc/16/08/64/570160864.db2.gz LQQPZAJJYLSGND-ZVHZXABRSA-N 1 1 459.181 6.410 40 30 JKEBMO N#Cc1c(NC(=O)CN2CC[NH+](Cc3ccccc3)CC2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000408527225 570186371 /nfs/dbraw/zinc/18/63/71/570186371.db2.gz LEGOMAOWCRARMC-UHFFFAOYSA-N 1 1 476.580 5.242 40 30 JKEBMO CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@](C)(O)C#CC[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000059415301 195399387 /nfs/dbraw/zinc/39/93/87/195399387.db2.gz GCGPCCBFTOUOSH-MPOKNQLQSA-N 1 1 468.770 7.802 40 30 JKEBMO CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@](C)(O)C#CC[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000059415301 195399390 /nfs/dbraw/zinc/39/93/90/195399390.db2.gz GCGPCCBFTOUOSH-MPOKNQLQSA-N 1 1 468.770 7.802 40 30 JKEBMO C=CCOCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000022587266 518981915 /nfs/dbraw/zinc/98/19/15/518981915.db2.gz DEACKBPZPXFSBM-UHFFFAOYSA-N 1 1 477.596 5.518 40 30 JKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccc(F)cc4)NC3=O)c2C)cc1 ZINC000016678649 520880740 /nfs/dbraw/zinc/88/07/40/520880740.db2.gz YYHPBSIMTIRLPQ-JLPGSUDCSA-N 1 1 462.594 5.971 40 30 JKEBMO C[N@H+]1CCc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c(C#N)c(-c3ccsc3)c2C1 ZINC000016189202 556128284 /nfs/dbraw/zinc/12/82/84/556128284.db2.gz ARZKLNHZFUBUHP-UHFFFAOYSA-N 1 1 488.560 5.419 40 30 JKEBMO OC(C=C([NH2+]Nc1ccccc1)c1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F ZINC000017000281 556199452 /nfs/dbraw/zinc/19/94/52/556199452.db2.gz QAVCFWCWMFFPOM-VULFUBBASA-N 1 1 455.196 5.511 40 30 JKEBMO CCCCCCCCCCCCCCCCCC[N@@H+](CCO)CCCN(CCO)CCO ZINC000056897652 563206293 /nfs/dbraw/zinc/20/62/93/563206293.db2.gz KRZCNRGNPAESDC-UHFFFAOYSA-N 1 1 458.772 5.219 40 30 in-man JKEBMO N#Cc1ccccc1COc1c(Cl)cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1Cl ZINC000033615913 569628901 /nfs/dbraw/zinc/62/89/01/569628901.db2.gz JLLURNGTRKGTSP-UHFFFAOYSA-N 1 1 496.463 5.937 40 30 JKEBMO C=C[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2[C@@H](NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccnc2ccccc21 ZINC000065336747 569675264 /nfs/dbraw/zinc/67/52/64/569675264.db2.gz CEEKKKKVGBEIOA-IBCKNBQWSA-N 1 1 486.729 5.605 40 30 JKEBMO Brc1ccc(NN=C(N=Nc2ccccc2)c2ccc(C=[NH+][N-]c3ccccc3)cc2)cc1 ZINC000104079470 569840504 /nfs/dbraw/zinc/84/05/04/569840504.db2.gz AUADFXAHIJUUST-IKYRHLTFSA-N 1 1 497.400 7.453 40 30 JKEBMO CCN(CC)c1ccc(C=[NH+]Nc2ccccc2)c(OCc2ccc(I)cc2)c1 ZINC000409062951 570115329 /nfs/dbraw/zinc/11/53/29/570115329.db2.gz DKYNXFKYGBFLFI-YZSQISJMSA-N 1 1 499.396 6.162 40 30 JKEBMO CCOC(=O)c1cc(-c2ccc(/C=N\c3sc4c(c3C#N)CC[N@@H+](C)C4)o2)ccc1Cl ZINC000409212324 570170495 /nfs/dbraw/zinc/17/04/95/570170495.db2.gz PWUVMAMGALDFFU-ZRGSRPPYSA-N 1 1 453.951 5.448 40 30 JKEBMO CCOC(=O)c1cc(-c2ccc(/C=N\c3sc4c(c3C#N)CC[N@H+](C)C4)o2)ccc1Cl ZINC000409212324 570170496 /nfs/dbraw/zinc/17/04/96/570170496.db2.gz PWUVMAMGALDFFU-ZRGSRPPYSA-N 1 1 453.951 5.448 40 30 JKEBMO