smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1C[NH+]1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000012763936 195112538 /nfs/dbraw/zinc/11/25/38/195112538.db2.gz PBKIZQIYIHGROA-UHFFFAOYSA-N 1 1 481.622 1.517 50 30 JDEAMO C=CCN1C2=C(C(=O)N(CCC[NH+]3CCOCC3)C2)[C@@H](c2cc(OC)cc(OC)c2)NC1=O ZINC000033609062 518855638 /nfs/dbraw/zinc/85/56/38/518855638.db2.gz XOZHSDLXSXOLGA-JOCHJYFZSA-N 1 1 456.543 1.775 50 30 JDEAMO C=CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)CC1 ZINC000009714477 518868462 /nfs/dbraw/zinc/86/84/62/518868462.db2.gz DSNKFYZGHCXZCZ-UHFFFAOYSA-N 1 1 459.348 1.542 50 30 JDEAMO CC(C)C[N@H+](CCC#N)C[C@@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] ZINC000009584065 519714712 /nfs/dbraw/zinc/71/47/12/519714712.db2.gz PLDFYFDNFNXBSU-QGZVFWFLSA-N 1 1 454.549 1.991 50 30 JDEAMO CC(C)C[N@@H+](CCC#N)C[C@@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] ZINC000009584065 519714715 /nfs/dbraw/zinc/71/47/15/519714715.db2.gz PLDFYFDNFNXBSU-QGZVFWFLSA-N 1 1 454.549 1.991 50 30 JDEAMO COc1ccc(C(=[NH2+])NOC(=O)CCCN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000006574674 554552019 /nfs/dbraw/zinc/55/20/19/554552019.db2.gz HBYFTGWCVPYPKV-UHFFFAOYSA-N 1 1 480.499 1.876 50 30 JDEAMO CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(C3CC[NH+](Cc4ccccc4)CC3)CN2)cc1 ZINC000008854193 554749785 /nfs/dbraw/zinc/74/97/85/554749785.db2.gz FKIGNQDPQKFKBT-UHFFFAOYSA-N 1 1 470.599 1.764 50 30 JDEAMO C=CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000020064730 555624726 /nfs/dbraw/zinc/62/47/26/555624726.db2.gz ROLOMBHZUVBHAI-PEZBUJJGSA-N 1 1 457.581 1.196 50 30 JDEAMO N#Cc1c2c(sc1N1C(=O)[C@@H]3[C@H](C1=O)[C@@H](CC(N)=O)[NH2+][C@]31c3cc(F)ccc3NC1=O)CCCC2 ZINC000016010177 556109442 /nfs/dbraw/zinc/10/94/42/556109442.db2.gz NFAWCQBGFWYSGT-PAXILDSZSA-N 1 1 493.520 1.438 50 30 JDEAMO COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CC[NH2+]CCO)cc1 ZINC000025180683 556202942 /nfs/dbraw/zinc/20/29/42/556202942.db2.gz XUOJPGWRSJNQCS-FQEVSTJZSA-N 1 1 454.479 1.642 50 30 JDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@@H](c3cc(OC)c(OC)cc3OC)NC(=O)N2)CC1 ZINC000067287430 569684536 /nfs/dbraw/zinc/68/45/36/569684536.db2.gz WFIBUMVLKCJQLE-JOCHJYFZSA-N 1 1 474.558 1.687 50 30 JDEAMO COc1c(OCCC[NH+]2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21 ZINC000068247389 569691103 /nfs/dbraw/zinc/69/11/03/569691103.db2.gz PZBCKZWLPGJMAO-UHFFFAOYSA-N 1 1 480.529 1.237 50 30 fda JDEAMO C=CCOC[C@H](O)C[N@@H+](CCN1CCOCC1)Cc1c(-c2ccccc2)noc1N1CCOCC1 ZINC000036249786 569758146 /nfs/dbraw/zinc/75/81/46/569758146.db2.gz YYWGMTFGSUUVAD-HSZRJFAPSA-N 1 1 486.613 1.876 50 30 JDEAMO Cc1ccccc1-c1noc(CN2CCN(C(=O)NC[C@H]([C@H]3CCOC3)[NH+]3CCOCC3)CC2)n1 ZINC000328590323 570179004 /nfs/dbraw/zinc/17/90/04/570179004.db2.gz JPCVLOJKHZJIAL-RBBKRZOGSA-N 1 1 484.601 1.814 50 30 JDEAMO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)C1=O ZINC000021405725 195300991 /nfs/dbraw/zinc/30/09/91/195300991.db2.gz YBHZMIZHQRUWSR-SANMLTNESA-N 1 1 474.565 1.954 50 30 JDEAMO C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CC(=O)N3CCOCC3)C[C@H]12 ZINC000035871994 518920697 /nfs/dbraw/zinc/92/06/97/518920697.db2.gz VBQQBJDFTNRNPC-UYAOXDASSA-N 1 1 466.504 1.529 50 30 JDEAMO C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](CC(=O)N3CCOCC3)C[C@H]12 ZINC000035871994 518920702 /nfs/dbraw/zinc/92/07/02/518920702.db2.gz VBQQBJDFTNRNPC-UYAOXDASSA-N 1 1 466.504 1.529 50 30 JDEAMO CC(C)C[N@H+](CCC#N)C[C@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] ZINC000009584060 519714984 /nfs/dbraw/zinc/71/49/84/519714984.db2.gz PLDFYFDNFNXBSU-KRWDZBQOSA-N 1 1 454.549 1.991 50 30 JDEAMO CC(C)C[N@@H+](CCC#N)C[C@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] ZINC000009584060 519714985 /nfs/dbraw/zinc/71/49/85/519714985.db2.gz PLDFYFDNFNXBSU-KRWDZBQOSA-N 1 1 454.549 1.991 50 30 JDEAMO N#Cc1c2c(sc1N1C(=O)[C@@H]3[C@H](C1=O)[C@H](CC(N)=O)[NH2+][C@]31c3cc(F)ccc3NC1=O)CCCC2 ZINC000016010176 556109467 /nfs/dbraw/zinc/10/94/67/556109467.db2.gz NFAWCQBGFWYSGT-UNKHORCTSA-N 1 1 493.520 1.438 50 30 JDEAMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2CC=C(c3ccc(O)cc3)CC2)CC1 ZINC000057380564 569599558 /nfs/dbraw/zinc/59/95/58/569599558.db2.gz HGLRULNZGPGCKT-UHFFFAOYSA-N 1 1 466.563 1.886 50 30 JDEAMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CC=C(c3ccc(O)cc3)CC2)CC1 ZINC000057380564 569599559 /nfs/dbraw/zinc/59/95/59/569599559.db2.gz HGLRULNZGPGCKT-UHFFFAOYSA-N 1 1 466.563 1.886 50 30 JDEAMO C=CCOC[C@@H](O)CN1CCO[C@H](C[N@@H+]2CCCN(C(=O)Cc3ccc(OC)cc3)CC2)C1 ZINC000034691617 569646070 /nfs/dbraw/zinc/64/60/70/569646070.db2.gz ONZXTMHZOMBZQE-LADGPHEKSA-N 1 1 461.603 1.036 50 30 JDEAMO C=CCN1C2=C(C(=O)N(CCC[NH+]3CCOCC3)C2)[C@H](c2cc(OC)cc(OC)c2)NC1=O ZINC000033609060 518855742 /nfs/dbraw/zinc/85/57/42/518855742.db2.gz XOZHSDLXSXOLGA-QFIPXVFZSA-N 1 1 456.543 1.775 50 30 JDEAMO C=CCn1c(=O)c(=O)n(CC(=O)NCCC[NH+]2CCN(c3ccccc3F)CC2)c2ccccc21 ZINC000033268740 519152454 /nfs/dbraw/zinc/15/24/54/519152454.db2.gz SSAYGVVGOITCNJ-UHFFFAOYSA-N 1 1 479.556 1.817 50 30 JDEAMO C=CCn1c2ccccc2n(CC(=O)NCCC[NH+]2CCN(Cc3ccccc3)CC2)c(=O)c1=O ZINC000033268748 519264286 /nfs/dbraw/zinc/26/42/86/519264286.db2.gz CICNGRROFXTRRV-UHFFFAOYSA-N 1 1 475.593 1.673 50 30 JDEAMO C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCCC[NH+]3CCN(C)CC3)cc2)c(=O)c1=O ZINC000033272772 519265360 /nfs/dbraw/zinc/26/53/60/519265360.db2.gz HEZHMPRIGYPFSM-UHFFFAOYSA-N 1 1 475.593 1.765 50 30 JDEAMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(C#N)cc2)CC1 ZINC000009491985 555270844 /nfs/dbraw/zinc/27/08/44/555270844.db2.gz VMBLXKXSUYQBRA-UHFFFAOYSA-N 1 1 469.567 1.583 50 30 JDEAMO Cc1[nH+]c2cc3c(cc2n1CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1)OCCO3 ZINC000023424959 556053097 /nfs/dbraw/zinc/05/30/97/556053097.db2.gz IHSTVPWXBBCPRT-UHFFFAOYSA-N 1 1 453.524 1.952 50 30 JDEAMO N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCc3ccc(C[NH+]4CCOCC4)cc3)CC2)cc1 ZINC000023865405 556093929 /nfs/dbraw/zinc/09/39/29/556093929.db2.gz UPZZKTXJTZKQQK-UHFFFAOYSA-N 1 1 497.621 1.013 50 30 JDEAMO N#Cc1c2c(sc1N1C(=O)[C@@H]3[C@H](C1=O)[C@@H](CC(N)=O)[NH2+][C@@]31c3cc(F)ccc3NC1=O)CCCC2 ZINC000016010175 556109403 /nfs/dbraw/zinc/10/94/03/556109403.db2.gz NFAWCQBGFWYSGT-RSOWOLOUSA-N 1 1 493.520 1.438 50 30 JDEAMO COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CC[NH2+]CCO)cc1 ZINC000025180693 556203004 /nfs/dbraw/zinc/20/30/04/556203004.db2.gz XUOJPGWRSJNQCS-HXUWFJFHSA-N 1 1 454.479 1.642 50 30 JDEAMO N#Cc1ccc(OC[C@@H](O)CN2CCC[N@@H+](C[C@H](O)COc3ccc(C#N)cc3)CC2)cc1 ZINC000035288740 569679600 /nfs/dbraw/zinc/67/96/00/569679600.db2.gz FLALNRLPEWMFFV-GOTSBHOMSA-N 1 1 450.539 1.617 50 30 JDEAMO C=CCOC[C@H](O)CN1CCO[C@H](C[N@@H+]2CCCN(C(=O)Cc3ccc(OC)cc3)CC2)C1 ZINC000105038217 569851396 /nfs/dbraw/zinc/85/13/96/569851396.db2.gz ONZXTMHZOMBZQE-ISKFKSNPSA-N 1 1 461.603 1.036 50 30 JDEAMO C=C(C)C[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)CC1 ZINC000009714478 518607741 /nfs/dbraw/zinc/60/77/41/518607741.db2.gz DXOMWYLTJZEDFW-UHFFFAOYSA-N 1 1 473.375 1.932 50 30 JDEAMO C=CCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000033601552 518829556 /nfs/dbraw/zinc/82/95/56/518829556.db2.gz QSVILAOITQHSKH-GHRIWEEISA-N 1 1 471.608 1.504 50 30 JDEAMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)COc2ccc(C#N)cc2)CC1 ZINC000009125745 554918419 /nfs/dbraw/zinc/91/84/19/554918419.db2.gz QCXMWRVNDCUPCA-UHFFFAOYSA-N 1 1 499.593 1.348 50 30 JDEAMO C=CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000020065287 555625104 /nfs/dbraw/zinc/62/51/04/555625104.db2.gz QSVILAOITQHSKH-LGMDPLHJSA-N 1 1 471.608 1.504 50 30 JDEAMO N#Cc1ccc(OC[C@H](O)CN2CCC[N@@H+](C[C@@H](O)COc3ccc(C#N)cc3)CC2)cc1 ZINC000022919093 555972741 /nfs/dbraw/zinc/97/27/41/555972741.db2.gz FLALNRLPEWMFFV-DHIUTWEWSA-N 1 1 450.539 1.617 50 30 JDEAMO C=CCOC[C@@H](O)C[N@@H+](CCN1CCOCC1)Cc1c(-c2ccccc2)noc1N1CCOCC1 ZINC000036249787 569758162 /nfs/dbraw/zinc/75/81/62/569758162.db2.gz YYWGMTFGSUUVAD-QHCPKHFHSA-N 1 1 486.613 1.876 50 30 JDEAMO C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CC(=O)N3CCOCC3)C[C@@H]12 ZINC000169682006 569871048 /nfs/dbraw/zinc/87/10/48/569871048.db2.gz VBQQBJDFTNRNPC-QUCCMNQESA-N 1 1 466.504 1.529 50 30 JDEAMO C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](CC(=O)N3CCOCC3)C[C@@H]12 ZINC000169682006 569871049 /nfs/dbraw/zinc/87/10/49/569871049.db2.gz VBQQBJDFTNRNPC-QUCCMNQESA-N 1 1 466.504 1.529 50 30 JDEAMO N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N[C@@H]2CC[N@@H+](Cc3ccccc3)C2)CC1 ZINC000012900035 195177152 /nfs/dbraw/zinc/17/71/52/195177152.db2.gz UCXHBGPIGLEFQX-JOCHJYFZSA-N 1 1 467.595 1.255 50 30 JDEAMO C=CCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000033342559 518829723 /nfs/dbraw/zinc/82/97/23/518829723.db2.gz ROLOMBHZUVBHAI-JQIJEIRASA-N 1 1 457.581 1.196 50 30 JDEAMO C=CCn1c2ccccc2n(CC(=O)NCC[NH+]2CCN(c3cccc(C)c3C)CC2)c(=O)c1=O ZINC000033268762 519264327 /nfs/dbraw/zinc/26/43/27/519264327.db2.gz BFJQQLCUYQJNQJ-UHFFFAOYSA-N 1 1 475.593 1.904 50 30 JDEAMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1 ZINC000013164645 555365799 /nfs/dbraw/zinc/36/57/99/555365799.db2.gz HWASAHGTVFHUDA-OAQYLSRUSA-N 1 1 496.589 1.999 50 30 JDEAMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1 ZINC000013164645 555365801 /nfs/dbraw/zinc/36/58/01/555365801.db2.gz HWASAHGTVFHUDA-OAQYLSRUSA-N 1 1 496.589 1.999 50 30 JDEAMO C[C@@H]1C[N@@H+](C[C@@H](O)COc2ccc(C#N)cc2)CCN1C[C@@H](O)COc1ccc(C#N)cc1 ZINC000022919154 555972898 /nfs/dbraw/zinc/97/28/98/555972898.db2.gz ROBAEYDFGCNVDQ-UEVCKROQSA-N 1 1 450.539 1.616 50 30 JDEAMO C[C@@H]1CN(C[C@@H](O)COc2ccc(C#N)cc2)CC[N@@H+]1C[C@@H](O)COc1ccc(C#N)cc1 ZINC000022919154 555972902 /nfs/dbraw/zinc/97/29/02/555972902.db2.gz ROBAEYDFGCNVDQ-UEVCKROQSA-N 1 1 450.539 1.616 50 30 JDEAMO C[C@@H]1CN(C[C@@H](O)COc2ccc(C#N)cc2)CC[N@H+]1C[C@@H](O)COc1ccc(C#N)cc1 ZINC000022919154 555972905 /nfs/dbraw/zinc/97/29/05/555972905.db2.gz ROBAEYDFGCNVDQ-UEVCKROQSA-N 1 1 450.539 1.616 50 30 JDEAMO C[C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000013129745 556353649 /nfs/dbraw/zinc/35/36/49/556353649.db2.gz PCZQDPZKLJSKBS-NRFANRHFSA-N 1 1 481.622 1.597 50 30 JDEAMO C[C@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000013129744 556353655 /nfs/dbraw/zinc/35/36/55/556353655.db2.gz PCZQDPZKLJSKBS-OAQYLSRUSA-N 1 1 481.622 1.597 50 30 JDEAMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC(C[NH+]3CCCCCC3)CC2)CC1 ZINC000032927282 556544657 /nfs/dbraw/zinc/54/46/57/556544657.db2.gz AZEHZGMPPZKGCW-UHFFFAOYSA-N 1 1 487.670 1.979 50 30 JDEAMO C=CCOC[C@@H](O)CN1CCO[C@@H](C[N@@H+]2CCCN(C(=O)Cc3ccc(OC)cc3)CC2)C1 ZINC000034691618 569646066 /nfs/dbraw/zinc/64/60/66/569646066.db2.gz ONZXTMHZOMBZQE-UPVQGACJSA-N 1 1 461.603 1.036 50 30 JDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(OC)c(OC)c3OC)NC(=O)N2)CC1 ZINC000067286505 569683999 /nfs/dbraw/zinc/68/39/99/569683999.db2.gz MUYVTJIKBJWSCA-FQEVSTJZSA-N 1 1 474.558 1.687 50 30 JDEAMO C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CC(=O)N3CCOCC3)C[C@@H]12 ZINC000169682007 569871019 /nfs/dbraw/zinc/87/10/19/569871019.db2.gz VBQQBJDFTNRNPC-ICSRJNTNSA-N 1 1 466.504 1.529 50 30 JDEAMO C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](CC(=O)N3CCOCC3)C[C@@H]12 ZINC000169682007 569871020 /nfs/dbraw/zinc/87/10/20/569871020.db2.gz VBQQBJDFTNRNPC-ICSRJNTNSA-N 1 1 466.504 1.529 50 30 JDEAMO Cc1ccccc1-c1noc(CN2CCN(C(=O)NC[C@H]([C@@H]3CCOC3)[NH+]3CCOCC3)CC2)n1 ZINC000328590322 570178981 /nfs/dbraw/zinc/17/89/81/570178981.db2.gz JPCVLOJKHZJIAL-IFMALSPDSA-N 1 1 484.601 1.814 50 30 JDEAMO N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N[C@H]2CC[N@@H+](Cc3ccccc3)C2)CC1 ZINC000012900042 195177014 /nfs/dbraw/zinc/17/70/14/195177014.db2.gz UCXHBGPIGLEFQX-QFIPXVFZSA-N 1 1 467.595 1.255 50 30 JDEAMO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)C1=O ZINC000021405730 195300918 /nfs/dbraw/zinc/30/09/18/195300918.db2.gz YBHZMIZHQRUWSR-AREMUKBSSA-N 1 1 474.565 1.954 50 30 JDEAMO C=CCN1C2=C(C(=O)N(CCC[NH+]3CCOCC3)C2)[C@H](c2cc(OC)ccc2OC)NC1=O ZINC000035834633 518855667 /nfs/dbraw/zinc/85/56/67/518855667.db2.gz JQTDCRSTMHTNSP-QFIPXVFZSA-N 1 1 456.543 1.775 50 30 JDEAMO C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CC(=O)N3CCOCC3)C[C@H]12 ZINC000035871995 518931445 /nfs/dbraw/zinc/93/14/45/518931445.db2.gz VBQQBJDFTNRNPC-AZUAARDMSA-N 1 1 466.504 1.529 50 30 JDEAMO C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](CC(=O)N3CCOCC3)C[C@H]12 ZINC000035871995 518931449 /nfs/dbraw/zinc/93/14/49/518931449.db2.gz VBQQBJDFTNRNPC-AZUAARDMSA-N 1 1 466.504 1.529 50 30 JDEAMO C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCCC[NH+]3CCOCC3)cc2)c(=O)c1=O ZINC000033272734 519266154 /nfs/dbraw/zinc/26/61/54/519266154.db2.gz QJAZNSMYSGFIGV-UHFFFAOYSA-N 1 1 462.550 1.850 50 30 JDEAMO C[C@@H]1C[N@@H+](C[C@H](O)COc2ccc(C#N)cc2)CCN1C[C@H](O)COc1ccc(C#N)cc1 ZINC000022806333 524973373 /nfs/dbraw/zinc/97/33/73/524973373.db2.gz ROBAEYDFGCNVDQ-OIBXWCBGSA-N 1 1 450.539 1.616 50 30 JDEAMO C[C@@H]1CN(C[C@H](O)COc2ccc(C#N)cc2)CC[N@@H+]1C[C@H](O)COc1ccc(C#N)cc1 ZINC000022806333 524973396 /nfs/dbraw/zinc/97/33/96/524973396.db2.gz ROBAEYDFGCNVDQ-OIBXWCBGSA-N 1 1 450.539 1.616 50 30 JDEAMO C[C@@H]1CN(C[C@H](O)COc2ccc(C#N)cc2)CC[N@H+]1C[C@H](O)COc1ccc(C#N)cc1 ZINC000022806333 524973406 /nfs/dbraw/zinc/97/34/06/524973406.db2.gz ROBAEYDFGCNVDQ-OIBXWCBGSA-N 1 1 450.539 1.616 50 30 JDEAMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1 ZINC000013164646 555365743 /nfs/dbraw/zinc/36/57/43/555365743.db2.gz HWASAHGTVFHUDA-NRFANRHFSA-N 1 1 496.589 1.999 50 30 JDEAMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1 ZINC000013164646 555365746 /nfs/dbraw/zinc/36/57/46/555365746.db2.gz HWASAHGTVFHUDA-NRFANRHFSA-N 1 1 496.589 1.999 50 30 JDEAMO N#Cc1c2c(sc1N1C(=O)[C@@H]3[C@H](C1=O)[C@H](CC(N)=O)[NH2+][C@@]31c3cc(F)ccc3NC1=O)CCCC2 ZINC000016010174 556109387 /nfs/dbraw/zinc/10/93/87/556109387.db2.gz NFAWCQBGFWYSGT-WDEBQMKVSA-N 1 1 493.520 1.438 50 30 JDEAMO C=CCN1C2=C(C(=O)N(CC(=O)N3CC[NH+](CCOC)CC3)C2)[C@H](c2cccc(Cl)c2)NC1=O ZINC000034792212 569660571 /nfs/dbraw/zinc/66/05/71/569660571.db2.gz PJPWNFYOFZOYFQ-QFIPXVFZSA-N 1 1 487.988 1.479 50 30 JDEAMO COc1ccc(C(=[NH2+])NOC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000006854780 554558985 /nfs/dbraw/zinc/55/89/85/554558985.db2.gz KWWCJWDJJPGFCQ-MRXNPFEDSA-N 1 1 461.496 1.556 50 30 JDEAMO CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000014201889 555733579 /nfs/dbraw/zinc/73/35/79/555733579.db2.gz KUGJVBXEJBKSMH-UHFFFAOYSA-N 1 1 469.567 1.529 50 30 JDEAMO C=CCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000033727609 569632238 /nfs/dbraw/zinc/63/22/38/569632238.db2.gz MWRQFKSEFOURMQ-SAPNQHFASA-N 1 1 471.608 1.504 50 30 JDEAMO C=CCN1C2=C(C(=O)N(CC(=O)N3CC[NH+](CCOC)CC3)C2)[C@@H](c2cccc(Cl)c2)NC1=O ZINC000034792213 569660567 /nfs/dbraw/zinc/66/05/67/569660567.db2.gz PJPWNFYOFZOYFQ-JOCHJYFZSA-N 1 1 487.988 1.479 50 30 JDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(OC)c(OC)c3OC)NC(=O)N2)CC1 ZINC000067286503 569684099 /nfs/dbraw/zinc/68/40/99/569684099.db2.gz MUYVTJIKBJWSCA-HXUWFJFHSA-N 1 1 474.558 1.687 50 30 JDEAMO C[C@@H]1C[N@@H+](C[C@@H](O)COc2ccc(C#N)cc2)CCN1C[C@H](O)COc1ccc(C#N)cc1 ZINC000103270312 569834115 /nfs/dbraw/zinc/83/41/15/569834115.db2.gz ROBAEYDFGCNVDQ-PTUXOGIPSA-N 1 1 450.539 1.616 50 30 JDEAMO C[C@@H]1CN(C[C@@H](O)COc2ccc(C#N)cc2)CC[N@@H+]1C[C@H](O)COc1ccc(C#N)cc1 ZINC000103270312 569834118 /nfs/dbraw/zinc/83/41/18/569834118.db2.gz ROBAEYDFGCNVDQ-PTUXOGIPSA-N 1 1 450.539 1.616 50 30 JDEAMO C[C@@H]1CN(C[C@@H](O)COc2ccc(C#N)cc2)CC[N@H+]1C[C@H](O)COc1ccc(C#N)cc1 ZINC000103270312 569834121 /nfs/dbraw/zinc/83/41/21/569834121.db2.gz ROBAEYDFGCNVDQ-PTUXOGIPSA-N 1 1 450.539 1.616 50 30 JDEAMO C=CCOC[C@H](O)CN1CCO[C@@H](C[N@@H+]2CCCN(C(=O)Cc3ccc(OC)cc3)CC2)C1 ZINC000169681973 569870887 /nfs/dbraw/zinc/87/08/87/569870887.db2.gz ONZXTMHZOMBZQE-VWNXMTODSA-N 1 1 461.603 1.036 50 30 JDEAMO C[C@@H]1C[N@@H+](C[C@H](O)COc2ccc(C#N)cc2)CCN1C[C@@H](O)COc1ccc(C#N)cc1 ZINC000252445412 570080905 /nfs/dbraw/zinc/08/09/05/570080905.db2.gz ROBAEYDFGCNVDQ-WTIAFYNJSA-N 1 1 450.539 1.616 50 30 JDEAMO C[C@@H]1CN(C[C@H](O)COc2ccc(C#N)cc2)CCN1C[C@@H](O)COc1ccc(C#N)cc1 ZINC000252445412 570080907 /nfs/dbraw/zinc/08/09/07/570080907.db2.gz ROBAEYDFGCNVDQ-WTIAFYNJSA-N 1 1 450.539 1.616 50 30 JDEAMO C[C@@H]1CN(C[C@H](O)COc2ccc(C#N)cc2)CC[N@@H+]1C[C@@H](O)COc1ccc(C#N)cc1 ZINC000252445412 570080908 /nfs/dbraw/zinc/08/09/08/570080908.db2.gz ROBAEYDFGCNVDQ-WTIAFYNJSA-N 1 1 450.539 1.616 50 30 JDEAMO C[C@@H]1CN(C[C@H](O)COc2ccc(C#N)cc2)CC[N@H+]1C[C@@H](O)COc1ccc(C#N)cc1 ZINC000252445412 570080910 /nfs/dbraw/zinc/08/09/10/570080910.db2.gz ROBAEYDFGCNVDQ-WTIAFYNJSA-N 1 1 450.539 1.616 50 30 JDEAMO C=CCN1C2=C(C(=O)N(CCC[NH+]3CCOCC3)C2)[C@@H](c2cc(OC)ccc2OC)NC1=O ZINC000035834630 518855451 /nfs/dbraw/zinc/85/54/51/518855451.db2.gz JQTDCRSTMHTNSP-JOCHJYFZSA-N 1 1 456.543 1.775 50 30 JDEAMO C=CCn1c(=O)c(=O)n(CC(=O)NCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c2ccccc21 ZINC000033268753 519151962 /nfs/dbraw/zinc/15/19/62/519151962.db2.gz KWVVMTMZGSAANX-UHFFFAOYSA-N 1 1 481.984 1.941 50 30 JDEAMO COCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CC[NH+](C)CC2)SC1=S ZINC000002360738 554165634 /nfs/dbraw/zinc/16/56/34/554165634.db2.gz HPYHNWPBHGSHLU-ATVHPVEESA-N 1 1 461.613 1.555 50 30 JDEAMO COc1ccc(C(=[NH2+])NOC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000006854773 554558885 /nfs/dbraw/zinc/55/88/85/554558885.db2.gz KWWCJWDJJPGFCQ-INIZCTEOSA-N 1 1 461.496 1.556 50 30 JDEAMO C=CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000020080652 555629539 /nfs/dbraw/zinc/62/95/39/555629539.db2.gz MWRQFKSEFOURMQ-VKAVYKQESA-N 1 1 471.608 1.504 50 30 JDEAMO N#Cc1ccc(OC[C@H](O)CN2CCC[N@@H+](C[C@H](O)COc3ccc(C#N)cc3)CC2)cc1 ZINC000022919099 555972829 /nfs/dbraw/zinc/97/28/29/555972829.db2.gz FLALNRLPEWMFFV-ZRZAMGCNSA-N 1 1 450.539 1.617 50 30 JDEAMO N#Cc1ccc(OC[C@H](O)C[N@H+]2CCCN(C[C@H](O)COc3ccc(C#N)cc3)CC2)cc1 ZINC000022919099 555972831 /nfs/dbraw/zinc/97/28/31/555972831.db2.gz FLALNRLPEWMFFV-ZRZAMGCNSA-N 1 1 450.539 1.617 50 30 JDEAMO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCCN(C[C@H](O)COc3ccc(C#N)cc3)CC2)cc1 ZINC000022919099 555972834 /nfs/dbraw/zinc/97/28/34/555972834.db2.gz FLALNRLPEWMFFV-ZRZAMGCNSA-N 1 1 450.539 1.617 50 30 JDEAMO N#Cc1c(NC(=O)CC[NH+]2CCN(CC(=O)N3CCOCC3)CC2)sc2c1CCCCC2 ZINC000022921714 555975521 /nfs/dbraw/zinc/97/55/21/555975521.db2.gz PBIXTSUHLTZUIF-UHFFFAOYSA-N 1 1 459.616 1.694 50 30 JDEAMO N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)CC1 ZINC000023866199 556094534 /nfs/dbraw/zinc/09/45/34/556094534.db2.gz KKHNKXPQMPDHCC-UHFFFAOYSA-N 1 1 497.621 1.013 50 30 JDEAMO C[NH+]1CCN(c2nc(N3CCCC3)nc3c2CN(S(=O)(=O)c2ccccc2C#N)CC3)CC1 ZINC000034676857 569641769 /nfs/dbraw/zinc/64/17/69/569641769.db2.gz SBYVPLWNHQFRBX-UHFFFAOYSA-N 1 1 467.599 1.447 50 30 JDEAMO C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@H](c3cc(OC)c(OC)cc3OC)NC(=O)N2)CC1 ZINC000067287434 569684465 /nfs/dbraw/zinc/68/44/65/569684465.db2.gz WFIBUMVLKCJQLE-QFIPXVFZSA-N 1 1 474.558 1.687 50 30 JDEAMO C=CCOC(=O)[C@@H](N)CCCNC(=[NH2+])NS(=O)(=O)c1c(C)c2c(c(C)c1C)OC(C)(C)C2 ZINC000071788282 569698370 /nfs/dbraw/zinc/69/83/70/569698370.db2.gz RDIMZLDDSDOOBZ-KRWDZBQOSA-N 1 1 466.604 1.965 50 30 JDEAMO