smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(NC(=O)CON=C(N)c2ccc(C[NH+]3CCOCC3)cc2)cc(OC)c1OC ZINC000058154952 195367227 /nfs/dbraw/zinc/36/72/27/195367227.db2.gz GNNNALTYJQHMQQ-UHFFFAOYSA-N 1 2 458.515 1.820 50 30 JDEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccnc2)c1C ZINC000102866041 130339668 /nfs/dbraw/zinc/33/96/68/130339668.db2.gz KPHXUZDEWJPGGJ-PGVNHDJNSA-N 1 2 482.537 1.957 50 30 JDEALO C#CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1 ZINC000036207258 518299989 /nfs/dbraw/zinc/29/99/89/518299989.db2.gz HCKYVMKIOQEYCP-HNNXBMFYSA-N 1 2 451.545 1.319 50 30 JDEALO C#CCOC[C@@H](O)C[N@H+](CCCOC)Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1 ZINC000036207258 518299994 /nfs/dbraw/zinc/29/99/94/518299994.db2.gz HCKYVMKIOQEYCP-HNNXBMFYSA-N 1 2 451.545 1.319 50 30 JDEALO C#CCOC[C@@H](O)CN(CC[NH+]1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156053 518300718 /nfs/dbraw/zinc/30/07/18/518300718.db2.gz USUXQCHVMXSTQL-KRWDZBQOSA-N 1 2 460.600 1.008 50 30 JDEALO C#CCOC[C@H](O)CN(CC[NH+]1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156051 518307321 /nfs/dbraw/zinc/30/73/21/518307321.db2.gz USUXQCHVMXSTQL-QGZVFWFLSA-N 1 2 460.600 1.008 50 30 JDEALO C=CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1nc(=O)c2c(CC)c(C(=O)OC)sc2[nH]1 ZINC000036207328 518984842 /nfs/dbraw/zinc/98/48/42/518984842.db2.gz LABXLLFBWYOUQX-AWEZNQCLSA-N 1 2 453.561 1.736 50 30 JDEALO C=CCOC[C@@H](O)C[N@H+](CCCOC)Cc1nc(=O)c2c(CC)c(C(=O)OC)sc2[nH]1 ZINC000036207328 518984850 /nfs/dbraw/zinc/98/48/50/518984850.db2.gz LABXLLFBWYOUQX-AWEZNQCLSA-N 1 2 453.561 1.736 50 30 JDEALO C=CCOC[C@@H](O)CN(CC[NH+]1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156049 518984911 /nfs/dbraw/zinc/98/49/11/518984911.db2.gz ZLRWFIPWJBGJLY-KRWDZBQOSA-N 1 2 462.616 1.561 50 30 JDEALO C=CCn1c2ccccc2n(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(=O)c1=O ZINC000033268717 519263920 /nfs/dbraw/zinc/26/39/20/519263920.db2.gz NETSSGCUSMQGOH-UHFFFAOYSA-N 1 2 462.506 1.422 50 30 JDEALO CN(C)c1ccc(C=[NH+]Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000005360481 554488998 /nfs/dbraw/zinc/48/89/98/554488998.db2.gz HVENDNPZOUKWAC-FSJBWODESA-N 1 2 462.470 1.892 50 30 JDEALO CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000022917395 555971058 /nfs/dbraw/zinc/97/10/58/555971058.db2.gz LDPCVNXUGCDJCP-UHFFFAOYSA-N 1 2 451.546 1.980 50 30 JDEALO Cc1ccc(NC(=O)CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000023248896 556034720 /nfs/dbraw/zinc/03/47/20/556034720.db2.gz LSANPSCJMXJXHO-UHFFFAOYSA-N 1 2 497.621 1.644 50 30 JDEALO C=CCNC(=O)C[NH+]1CCN(Cn2nc(-c3cc(OC)c(OC)c(OC)c3)oc2=S)CC1 ZINC000023256940 556035589 /nfs/dbraw/zinc/03/55/89/556035589.db2.gz GBSIAXUISMWCAE-UHFFFAOYSA-N 1 2 463.560 1.776 50 30 JDEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2)cc1 ZINC000023846914 556092410 /nfs/dbraw/zinc/09/24/10/556092410.db2.gz CIAYSGIZUIWUAJ-JOCHJYFZSA-N 1 2 468.579 1.974 50 30 JDEALO N#Cc1nc2c(nc1C#N)n(CCC[NH+]1CCOCC1)c(N)c2S(=O)(=O)c1ccccc1 ZINC000023968751 556109606 /nfs/dbraw/zinc/10/96/06/556109606.db2.gz AZKQNDIYWIAMHM-UHFFFAOYSA-N 1 2 451.512 1.312 50 30 JDEALO N#Cc1ccc(S(=O)(=O)N2CC[NH+](CCC(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1 ZINC000025177104 556202563 /nfs/dbraw/zinc/20/25/63/556202563.db2.gz ZIGUTVNQPAXHHV-UHFFFAOYSA-N 1 2 483.594 1.730 50 30 JDEALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)NC1(C#N)CCCCC1 ZINC000034892475 563117499 /nfs/dbraw/zinc/11/74/99/563117499.db2.gz ONTVEQKHCJMMAA-INIZCTEOSA-N 1 2 451.618 1.841 50 30 JDEALO C=CCNC(=O)N1CCO[C@@H](CN(CC[NH+]2CCOCC2)C(=O)c2ccc(OC)c(OC)c2)C1 ZINC000034692276 569646479 /nfs/dbraw/zinc/64/64/79/569646479.db2.gz ACYYRZHWAYBQSE-FQEVSTJZSA-N 1 2 476.574 1.075 50 30 JDEALO C=CCN1C2=C(C(=O)N(CC(=O)NCC[NH+]3CCOCC3)C2)[C@H](c2ccccc2Cl)NC1=O ZINC000034791872 569660462 /nfs/dbraw/zinc/66/04/62/569660462.db2.gz JWLBOQCPAXQGJH-NRFANRHFSA-N 1 2 473.961 1.137 50 30 JDEALO C=CCN1C2=C(C(=O)N(CC(=O)NCC[NH+]3CCOCC3)C2)[C@@H](c2ccccc2Cl)NC1=O ZINC000034791873 569660472 /nfs/dbraw/zinc/66/04/72/569660472.db2.gz JWLBOQCPAXQGJH-OAQYLSRUSA-N 1 2 473.961 1.137 50 30 JDEALO O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000067342021 569688448 /nfs/dbraw/zinc/68/84/48/569688448.db2.gz SNNAPOIRZYRCBB-MOPGFXCFSA-N 1 2 471.608 1.462 50 30 JDEALO O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000067342029 569688522 /nfs/dbraw/zinc/68/85/22/569688522.db2.gz SNNAPOIRZYRCBB-RBUKOAKNSA-N 1 2 471.608 1.462 50 30 JDEALO CCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N2CC[NH+](CC)CC2)CC1 ZINC000095537787 569726127 /nfs/dbraw/zinc/72/61/27/569726127.db2.gz GERVRKJLXUFAIK-UHFFFAOYSA-N 1 2 482.416 1.856 50 30 JDEALO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH+]2CCN(c3ccccc3Cl)CC2)CC1 ZINC000039987707 569813342 /nfs/dbraw/zinc/81/33/42/569813342.db2.gz XUCIELBOILOTOE-UHFFFAOYSA-N 1 2 488.013 1.867 50 30 JDEALO O=C(N=C(NCC[NH+]1CCOCC1)Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2 ZINC000046135039 569845048 /nfs/dbraw/zinc/84/50/48/569845048.db2.gz RXXPCTTULZYIIM-UHFFFAOYSA-N 1 2 454.483 1.717 50 30 JDEALO COC(=O)c1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000046135080 569845111 /nfs/dbraw/zinc/84/51/11/569845111.db2.gz CZJJMIZQLOTEGR-UHFFFAOYSA-N 1 2 468.510 1.775 50 30 JDEALO CC(=O)Nc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc3c(c2)OCCO3)c1 ZINC000046135091 569845119 /nfs/dbraw/zinc/84/51/19/569845119.db2.gz MDTKZXKELNAKKI-UHFFFAOYSA-N 1 2 467.526 1.946 50 30 JDEALO N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCC[NH+]3CCOCC3)[C@@H]2C1 ZINC000104920660 569847344 /nfs/dbraw/zinc/84/73/44/569847344.db2.gz XXARNUCYEYTCSU-RDGATRHJSA-N 1 2 490.564 1.782 50 30 JDEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccncc1)c1ccc2c(c1)OCCO2 ZINC000102715368 130261583 /nfs/dbraw/zinc/26/15/83/130261583.db2.gz YEENCJJQIVSWOE-MOBKVPTQSA-N 1 2 465.506 1.997 50 30 JDEALO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccncc2)c1C ZINC000102928326 130402200 /nfs/dbraw/zinc/40/22/00/130402200.db2.gz QTXUPGAUWICEAY-OBVHCKHUSA-N 1 2 482.537 1.957 50 30 JDEALO C#CCOC[C@H](O)C[N@@H+](CCCOC)Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1 ZINC000036207259 518308738 /nfs/dbraw/zinc/30/87/38/518308738.db2.gz HCKYVMKIOQEYCP-OAHLLOKOSA-N 1 2 451.545 1.319 50 30 JDEALO C#CCOC[C@H](O)C[N@H+](CCCOC)Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1 ZINC000036207259 518308742 /nfs/dbraw/zinc/30/87/42/518308742.db2.gz HCKYVMKIOQEYCP-OAHLLOKOSA-N 1 2 451.545 1.319 50 30 JDEALO CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CN1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000023303140 521989213 /nfs/dbraw/zinc/98/92/13/521989213.db2.gz XZTWJKMJCJEQCI-UHFFFAOYSA-N 1 2 481.622 1.906 50 30 JDEALO CN(C)/C=N/S(=O)(=O)c1ccc(NC(=O)CSc2nnc(/[NH+]=C/N(C)C)s2)cc1 ZINC000012413892 523968877 /nfs/dbraw/zinc/96/88/77/523968877.db2.gz SOPGYRUGIDYQLU-ODPUSEOTSA-N 1 2 455.591 1.769 50 30 JDEALO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000022792190 524288106 /nfs/dbraw/zinc/28/81/06/524288106.db2.gz QQGZPHBSVAXAFL-KRWDZBQOSA-N 1 2 459.616 1.692 50 30 JDEALO COc1ccc(S(=O)(=O)N2CC[NH+](CCC(=O)Nc3sccc3C#N)CC2)cc1OC ZINC000021842081 525036888 /nfs/dbraw/zinc/03/68/88/525036888.db2.gz KTUZYPRGWDSBCY-UHFFFAOYSA-N 1 2 464.569 1.972 50 30 JDEALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000022791857 525548754 /nfs/dbraw/zinc/54/87/54/525548754.db2.gz LBENHQPXDGEHIJ-UHFFFAOYSA-N 1 2 497.621 1.644 50 30 JDEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)o1 ZINC000009437312 525945891 /nfs/dbraw/zinc/94/58/91/525945891.db2.gz WSTFPQIOKUJFST-BAVOEBSPSA-N 1 2 465.506 1.863 50 30 JDEALO CN1c2ccccc2[C@]2(C1=O)C(=C(O)c1ccc3c(c1)OCCO3)C(=O)C(=O)N2CCC[NH+](C)C ZINC000102620397 535832629 /nfs/dbraw/zinc/83/26/29/535832629.db2.gz GJGRJXGTYBVKML-CESHLQFJSA-N 1 2 477.517 1.962 50 30 JDEALO CC[NH+]1CCN(C2=C(NS(=O)(=O)c3ccc(NC(C)=O)cc3)C(=O)c3ccccc3C2=O)CC1 ZINC000009370892 555133212 /nfs/dbraw/zinc/13/32/12/555133212.db2.gz KITPTJAHIMBHLF-UHFFFAOYSA-N 1 2 482.562 1.852 50 30 JDEALO N#Cc1ccc(C[NH+]2CCN(C(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)CC2)cc1 ZINC000014249888 555752720 /nfs/dbraw/zinc/75/27/20/555752720.db2.gz UHIBXRSJVPLILP-AREMUKBSSA-N 1 2 457.534 1.986 50 30 JDEALO COc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)COc3ccc(C#N)cc3)CC2)cc1OC ZINC000022056437 555867210 /nfs/dbraw/zinc/86/72/10/555867210.db2.gz DHPPJCIQWAFLTL-GOSISDBHSA-N 1 2 461.540 1.322 50 30 JDEALO N#CCCN(C(=O)C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1)c1ccccc1 ZINC000012586420 556083562 /nfs/dbraw/zinc/08/35/62/556083562.db2.gz FZNPJTLHVNKKET-UHFFFAOYSA-N 1 2 498.609 1.171 50 30 JDEALO C=CCn1c(N2CC[NH+](Cc3ccc(Br)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952552 569593254 /nfs/dbraw/zinc/59/32/54/569593254.db2.gz VJIWNDIEGCLDMX-UHFFFAOYSA-N 1 2 459.348 1.694 50 30 JDEALO N#Cc1ccccc1N1CC[NH+](Cc2cc(=O)[nH]c(N3CCN(C(=O)c4ccco4)CC3)n2)CC1 ZINC000035926545 569729736 /nfs/dbraw/zinc/72/97/36/569729736.db2.gz FFINNSMJDPNKDW-UHFFFAOYSA-N 1 2 473.537 1.519 50 30 JDEALO CN(C)c1ccc(C=[NH+]Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)cc1 ZINC000039944201 569812444 /nfs/dbraw/zinc/81/24/44/569812444.db2.gz MTLFJYPNFUSUOJ-GQMTYKABSA-N 1 2 477.525 1.375 50 30 JDEALO CC(=O)Nc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000046135050 569845088 /nfs/dbraw/zinc/84/50/88/569845088.db2.gz UUCZQNDOVLLEAM-UHFFFAOYSA-N 1 2 467.526 1.946 50 30 JDEALO C#CCOC[C@@H](O)CN(CC[NH+]1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000036208000 518299930 /nfs/dbraw/zinc/29/99/30/518299930.db2.gz QSCHLFQBKVWWPI-MSOLQXFVSA-N 1 2 474.627 1.254 50 30 JDEALO C#CCOC[C@@H](O)CN(CC[NH+]1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000036208001 518300400 /nfs/dbraw/zinc/30/04/00/518300400.db2.gz QSCHLFQBKVWWPI-ROUUACIJSA-N 1 2 474.627 1.254 50 30 JDEALO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036207391 518992125 /nfs/dbraw/zinc/99/21/25/518992125.db2.gz ITWCWURPZPSUMN-OAHLLOKOSA-N 1 2 453.561 1.870 50 30 JDEALO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036207391 518992129 /nfs/dbraw/zinc/99/21/29/518992129.db2.gz ITWCWURPZPSUMN-OAHLLOKOSA-N 1 2 453.561 1.870 50 30 JDEALO COC(=O)c1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc3c(c2)OCO3)cc1 ZINC000046140695 521942130 /nfs/dbraw/zinc/94/21/30/521942130.db2.gz OJWZOGZBPYGLAR-UHFFFAOYSA-N 1 2 454.483 1.732 50 30 JDEALO Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CN2CC[NH+](CC(=O)N3CCOCC3)CC2)c1C#N ZINC000022780561 525679387 /nfs/dbraw/zinc/67/93/87/525679387.db2.gz PCOGLRCASXUXMR-UHFFFAOYSA-N 1 2 482.560 1.520 50 30 JDEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cccc(S(=O)(=O)NC[C@@H]4CCCO4)c3)CC2)cc1 ZINC000014084289 555683201 /nfs/dbraw/zinc/68/32/01/555683201.db2.gz QPRYCIIKOVJALA-QFIPXVFZSA-N 1 2 468.579 1.974 50 30 JDEALO 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N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCC[NH+]3CCOCC3)[C@H]2C1 ZINC000230134673 570045580 /nfs/dbraw/zinc/04/55/80/570045580.db2.gz XXARNUCYEYTCSU-RCZVLFRGSA-N 1 2 490.564 1.782 50 30 JDEALO N#Cc1ccsc1NC(=O)CC[NH+]1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000021472758 195302419 /nfs/dbraw/zinc/30/24/19/195302419.db2.gz LNPOFRLDRZAMNT-UHFFFAOYSA-N 1 2 462.582 1.960 50 30 JDEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccn1)c1ccc2c(c1)OCCO2 ZINC000102693319 130240324 /nfs/dbraw/zinc/24/03/24/130240324.db2.gz XHSJLCAJOQGOLQ-HOGKFDNTSA-N 1 2 465.506 1.997 50 30 JDEALO CC(C)(O)C#Cc1ccc(C(=O)N2CCOc3ccc(C[NH+]4CCN(CCO)CC4)cc3C2)cc1 ZINC000020995116 519329881 /nfs/dbraw/zinc/32/98/81/519329881.db2.gz CFYNLDRNJKQPFU-UHFFFAOYSA-N 1 2 477.605 1.954 50 30 JDEALO N#CCn1c(CN2CC[NH+](CC(=O)N3CCOCC3)CC2)nc2scc(-c3ccccc3)c2c1=O ZINC000022793267 526487284 /nfs/dbraw/zinc/48/72/84/526487284.db2.gz BXYZHVQSMHLUGB-UHFFFAOYSA-N 1 2 492.605 1.625 50 30 JDEALO 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COc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COc3ccc(C#N)cc3)CC2)cc1OC ZINC000022056442 555867166 /nfs/dbraw/zinc/86/71/66/555867166.db2.gz DHPPJCIQWAFLTL-SFHVURJKSA-N 1 2 461.540 1.322 50 30 JDEALO C=CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851415 555957563 /nfs/dbraw/zinc/95/75/63/555957563.db2.gz FVSVTUWFXXSAIE-HXUWFJFHSA-N 1 2 454.502 1.836 50 30 JDEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CC[NH+](CC(=O)N3CCCCC3)CC2)c1C#N ZINC000023258113 556036737 /nfs/dbraw/zinc/03/67/37/556036737.db2.gz RWMJCTVJBHOFCE-NRFANRHFSA-N 1 2 470.618 1.724 50 30 JDEALO N#Cc1ccc(C[NH+]2CCN(C(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 ZINC000023864771 556093539 /nfs/dbraw/zinc/09/35/39/556093539.db2.gz LFLMUEQHGZWMPL-UHFFFAOYSA-N 1 2 470.551 1.342 50 30 JDEALO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1ccccc1[N+](=O)[O-] ZINC000026348322 556252555 /nfs/dbraw/zinc/25/25/55/556252555.db2.gz OJIWZVONJQVZLY-UHFFFAOYSA-N 1 2 457.512 1.431 50 30 JDEALO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1ccccc1[N+](=O)[O-] ZINC000026348322 556252557 /nfs/dbraw/zinc/25/25/57/556252557.db2.gz OJIWZVONJQVZLY-UHFFFAOYSA-N 1 2 457.512 1.431 50 30 JDEALO N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)CC1 ZINC000032768298 556489097 /nfs/dbraw/zinc/48/90/97/556489097.db2.gz JPHRVFNTJAJWFE-QHCPKHFHSA-N 1 2 482.606 1.976 50 30 JDEALO N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)CC1 ZINC000032768298 556489101 /nfs/dbraw/zinc/48/91/01/556489101.db2.gz JPHRVFNTJAJWFE-QHCPKHFHSA-N 1 2 482.606 1.976 50 30 JDEALO N#CCCNS(=O)(=O)c1cccc(C(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)c1 ZINC000032901505 556528733 /nfs/dbraw/zinc/52/87/33/556528733.db2.gz YMGHMWAAWLFKRT-UHFFFAOYSA-N 1 2 469.567 1.711 50 30 JDEALO C=CC[NH+]1CCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)CC1 ZINC000067337212 569687767 /nfs/dbraw/zinc/68/77/67/569687767.db2.gz NGVIRKZDDJYIGH-UHFFFAOYSA-N 1 2 493.033 1.528 50 30 JDEALO O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000067342025 569688519 /nfs/dbraw/zinc/68/85/19/569688519.db2.gz SNNAPOIRZYRCBB-OALUTQOASA-N 1 2 471.608 1.462 50 30 JDEALO C=CCNC(=S)N1CC[NH+](CCNC=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)CC1 ZINC000102816455 569824124 /nfs/dbraw/zinc/82/41/24/569824124.db2.gz FUDYDJSCZXUGIO-CYVLTUHYSA-N 1 2 457.560 1.469 50 30 JDEALO COc1cc(OC)cc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc3c(c2)OCO3)c1 ZINC000046140696 569845079 /nfs/dbraw/zinc/84/50/79/569845079.db2.gz DKUNJEWOHVOKBW-UHFFFAOYSA-N 1 2 456.499 1.963 50 30 JDEALO C=CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1 ZINC000036207256 518984583 /nfs/dbraw/zinc/98/45/83/518984583.db2.gz IIFJUUMMRLCEHT-HNNXBMFYSA-N 1 2 453.561 1.872 50 30 JDEALO C=CCOC[C@@H](O)C[N@H+](CCCOC)Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1 ZINC000036207256 518984589 /nfs/dbraw/zinc/98/45/89/518984589.db2.gz IIFJUUMMRLCEHT-HNNXBMFYSA-N 1 2 453.561 1.872 50 30 JDEALO C=CCn1cc(C(=O)N2CC[NH+](CC)CC2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 ZINC000015951860 519275525 /nfs/dbraw/zinc/27/55/25/519275525.db2.gz AFBWSLUGEQTDTC-UHFFFAOYSA-N 1 2 460.600 1.996 50 30 JDEALO C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000022810684 524271722 /nfs/dbraw/zinc/27/17/22/524271722.db2.gz BTIJFHPPNFEDRU-FQEVSTJZSA-N 1 2 497.621 1.724 50 30 JDEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CC[NH+](CC(=O)N3CCCC3)CC2)c1C#N ZINC000022806546 525685793 /nfs/dbraw/zinc/68/57/93/525685793.db2.gz HJSOVZCGAFBXLR-UHFFFAOYSA-N 1 2 452.559 1.796 50 30 JDEALO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000022792197 526175828 /nfs/dbraw/zinc/17/58/28/526175828.db2.gz QQGZPHBSVAXAFL-QGZVFWFLSA-N 1 2 459.616 1.692 50 30 JDEALO CN1c2ccccc2[C@@]2(C1=O)C(=C(O)c1ccc3c(c1)OCCO3)C(=O)C(=O)N2CCC[NH+](C)C ZINC000102620390 535832866 /nfs/dbraw/zinc/83/28/66/535832866.db2.gz GJGRJXGTYBVKML-KEXKVVAXSA-N 1 2 477.517 1.962 50 30 JDEALO CC(C)Cc1nc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000013609983 555533714 /nfs/dbraw/zinc/53/37/14/555533714.db2.gz XRLBBFANTMZGLB-UHFFFAOYSA-N 1 2 455.603 1.984 50 30 JDEALO C=CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851413 555957551 /nfs/dbraw/zinc/95/75/51/555957551.db2.gz FVSVTUWFXXSAIE-FQEVSTJZSA-N 1 2 454.502 1.836 50 30 JDEALO N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NCCC[NH+]1CCOCC1 ZINC000012421125 555978504 /nfs/dbraw/zinc/97/85/04/555978504.db2.gz ZLPNEIKRSFTWBN-UHFFFAOYSA-N 1 2 461.544 1.368 50 30 JDEALO N#Cc1nc2c(nc1C#N)n(CCC[NH+]1CCOCC1)c(N)c2S(=O)(=O)c1ccc(Cl)cc1 ZINC000023983304 556111120 /nfs/dbraw/zinc/11/11/20/556111120.db2.gz ISUHBEGRNWBKBD-UHFFFAOYSA-N 1 2 485.957 1.965 50 30 JDEALO C=CCc1ccccc1OC[C@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1 ZINC000012867113 556120497 /nfs/dbraw/zinc/12/04/97/556120497.db2.gz WQGUFGIZFOGUNN-HXUWFJFHSA-N 1 2 459.568 1.260 50 30 JDEALO C=CCc1ccccc1OC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1 ZINC000012867119 556120580 /nfs/dbraw/zinc/12/05/80/556120580.db2.gz WQGUFGIZFOGUNN-FQEVSTJZSA-N 1 2 459.568 1.260 50 30 JDEALO Cn1ncc2c1nc[nH+]c2SCC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000030572758 556367439 /nfs/dbraw/zinc/36/74/39/556367439.db2.gz DBRZJOZJCHIBFT-UHFFFAOYSA-N 1 2 450.484 1.924 50 30 JDEALO Cc1nc(C#N)c(N2CCN(C(=O)CN3CC[NH+](Cc4ccc5c(c4)CCO5)CC3)CC2)o1 ZINC000031583224 556399804 /nfs/dbraw/zinc/39/98/04/556399804.db2.gz MMONJYVPERZZTN-UHFFFAOYSA-N 1 2 450.543 1.256 50 30 JDEALO Cc1nc(C#N)c(N2CCN(C(=O)C[NH+]3CCN(Cc4ccc5c(c4)CCO5)CC3)CC2)o1 ZINC000031583224 556399807 /nfs/dbraw/zinc/39/98/07/556399807.db2.gz MMONJYVPERZZTN-UHFFFAOYSA-N 1 2 450.543 1.256 50 30 JDEALO C=CCN1C2=C(C(=O)N(CC(=O)NCC[NH+]3CCOCC3)C2)[C@H](c2cccc(Cl)c2)NC1=O ZINC000034792275 569660575 /nfs/dbraw/zinc/66/05/75/569660575.db2.gz MJSBYYCDTVXECN-NRFANRHFSA-N 1 2 473.961 1.137 50 30 JDEALO C[NH+](C)Cc1nc2ccccc2c(=O)n1CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000082062753 569707957 /nfs/dbraw/zinc/70/79/57/569707957.db2.gz BJYZVDSEQYSSSF-UHFFFAOYSA-N 1 2 485.566 1.767 50 30 JDEALO N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCC[NH+]3CCOCC3)[C@@H]2C1 ZINC000035894736 569723206 /nfs/dbraw/zinc/72/32/06/569723206.db2.gz XXARNUCYEYTCSU-DHLKQENFSA-N 1 2 490.564 1.782 50 30 JDEALO CC(=O)Nc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc3c(c2)OCO3)c1 ZINC000046140697 569845108 /nfs/dbraw/zinc/84/51/08/569845108.db2.gz GELPVNGHSLBHCI-UHFFFAOYSA-N 1 2 453.499 1.904 50 30 JDEALO