smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCOc1ccc(Oc2ncccc2CNC(=[NH2+])NC[C@@H]2CCCN2CC)cc1 ZINC000303887461 972427628 /nfs/dbraw/zinc/42/76/28/972427628.db2.gz OKCJZKJPAUKSJH-IBGZPJMESA-N 1 3 411.550 3.551 20 30 HHEDHO CC(C)[N@H+](C)Cc1ccccc1CNC(=O)N(CCN(C)C)Cc1ccc(C#N)cc1 ZINC000410374837 973971851 /nfs/dbraw/zinc/97/18/51/973971851.db2.gz OAGKCJIOJMUOSA-UHFFFAOYSA-N 1 3 421.589 3.672 20 30 HHEDHO CC(C)[N@@H+](C)Cc1ccccc1CNC(=O)N(CCN(C)C)Cc1ccc(C#N)cc1 ZINC000410374837 973971862 /nfs/dbraw/zinc/97/18/62/973971862.db2.gz OAGKCJIOJMUOSA-UHFFFAOYSA-N 1 3 421.589 3.672 20 30 HHEDHO CC(C)[N@H+](C)Cc1cccc(CNCc2cn(CCC#N)nc2-c2ccncc2)c1 ZINC000433306732 979226691 /nfs/dbraw/zinc/22/66/91/979226691.db2.gz SWSDHHOGWWSPAA-UHFFFAOYSA-N 1 3 402.546 3.989 20 30 HHEDHO CC(C)[N@@H+](C)Cc1cccc(CNCc2cn(CCC#N)nc2-c2ccncc2)c1 ZINC000433306732 979226696 /nfs/dbraw/zinc/22/66/96/979226696.db2.gz SWSDHHOGWWSPAA-UHFFFAOYSA-N 1 3 402.546 3.989 20 30 HHEDHO N#CCCn1cc(C[NH2+]C[C@H]2CCN(CCc3ccccc3)C2)c(-c2ccncc2)n1 ZINC000433324531 979237796 /nfs/dbraw/zinc/23/77/96/979237796.db2.gz BCGJUBWBRCSLCW-JOCHJYFZSA-N 1 3 414.557 3.513 20 30 HHEDHO C[C@H](c1cccc(C#N)c1)[NH+]1CCC(C(=O)NCCN(C)Cc2ccccc2)CC1 ZINC000442689808 985160751 /nfs/dbraw/zinc/16/07/51/985160751.db2.gz UPEOYWFBNTVXCS-HXUWFJFHSA-N 1 3 404.558 3.579 20 30 HHEDHO C[C@H]1CCc2c(C#N)c(NC(=O)CC[N@H+](C)CC[C@@H]3CCCCN3C)sc2C1 ZINC000444172402 986349961 /nfs/dbraw/zinc/34/99/61/986349961.db2.gz REQTVGGFQGLPRV-IRXDYDNUSA-N 1 3 402.608 3.879 20 30 HHEDHO C[C@H]1CCc2c(C#N)c(NC(=O)CC[N@@H+](C)CC[C@@H]3CCCCN3C)sc2C1 ZINC000444172402 986349968 /nfs/dbraw/zinc/34/99/68/986349968.db2.gz REQTVGGFQGLPRV-IRXDYDNUSA-N 1 3 402.608 3.879 20 30 HHEDHO CN(CCC(=O)Nc1sc2c(c1C#N)CCC2)C[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000464844142 989093895 /nfs/dbraw/zinc/09/38/95/989093895.db2.gz DWLFIGPECJMESF-IBGZPJMESA-N 1 3 422.598 3.891 20 30 HHEDHO CN(CCC(=O)Nc1sc2c(c1C#N)CCC2)C[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000464844142 989093907 /nfs/dbraw/zinc/09/39/07/989093907.db2.gz DWLFIGPECJMESF-IBGZPJMESA-N 1 3 422.598 3.891 20 30 HHEDHO N#Cc1ccc2c(c1)CCCC[C@@H]2[NH2+]Cc1ccc(C(=O)NCCN2CCCC2)cc1 ZINC000481669582 994529569 /nfs/dbraw/zinc/52/95/69/994529569.db2.gz VRQKCKVGHITETC-VWLOTQADSA-N 1 3 416.569 3.941 20 30 HHEDHO COc1ccc(CN2CCC(C[NH+]3C[C@@H](C)O[C@H](C)C3)CC2)cc1OCCCC#N ZINC000512181251 1004083300 /nfs/dbraw/zinc/08/33/00/1004083300.db2.gz PLBZWSKGEGSKJG-WOJBJXKFSA-N 1 3 415.578 3.699 20 30 HHEDHO C[C@H](C(=O)N(CCC#N)c1ccccc1)N(C)CC1CCN(c2cc[nH+]cc2)CC1 ZINC000501081995 1004186340 /nfs/dbraw/zinc/18/63/40/1004186340.db2.gz QHGHJIQCCDOXBX-HXUWFJFHSA-N 1 3 405.546 3.565 20 30 HHEDHO C=CCc1cc(CN2CCC(CC[NH+]3C[C@H](C)O[C@@H](C)C3)CC2)cc(OC)c1O ZINC000538762164 1007046463 /nfs/dbraw/zinc/04/64/63/1007046463.db2.gz BBOUGCGGEZLIOY-OALUTQOASA-N 1 3 402.579 3.841 20 30 HHEDHO C=CCc1cc(C[NH+]2CCC(CCN3C[C@H](C)O[C@@H](C)C3)CC2)cc(OC)c1O ZINC000538762164 1007046475 /nfs/dbraw/zinc/04/64/75/1007046475.db2.gz BBOUGCGGEZLIOY-OALUTQOASA-N 1 3 402.579 3.841 20 30 HHEDHO C=C(C)COc1cc(CNCc2ccc(C[NH+]3CCC(O)CC3)cc2)ccc1OC ZINC000591725260 1074503930 /nfs/dbraw/zinc/50/39/30/1074503930.db2.gz WZESWLZPXBEMHX-UHFFFAOYSA-N 1 3 410.558 3.897 20 30 HHEDHO C=C(C)C[NH+]1CCC(NC(=O)NC[C@@H](c2cccs2)N2CCC(C)CC2)CC1 ZINC000303386747 971676314 /nfs/dbraw/zinc/67/63/14/971676314.db2.gz YMEOENCATMHUMM-FQEVSTJZSA-N 1 3 404.624 3.861 20 30 HHEDHO CCCOc1ccc(Oc2ncccc2CNC(=[NH2+])NC[C@H]2CCCN2CC)cc1 ZINC000303887464 972427966 /nfs/dbraw/zinc/42/79/66/972427966.db2.gz OKCJZKJPAUKSJH-LJQANCHMSA-N 1 3 411.550 3.551 20 30 HHEDHO CCN1CCN(Cc2ccc(CNC(=[NH2+])Nc3ccc(OC(C)C)cc3)cc2)CC1 ZINC000303890778 972430371 /nfs/dbraw/zinc/43/03/71/972430371.db2.gz MPDQSDKQWYUXFI-UHFFFAOYSA-N 1 3 409.578 3.538 20 30 HHEDHO N#Cc1cccc(COc2cccc(C[NH2+]C3CCN([C@H]4CCCC[C@H]4O)CC3)c2)c1 ZINC000531759848 1006404823 /nfs/dbraw/zinc/40/48/23/1006404823.db2.gz UUEGPSJOOYXHNA-IZZNHLLZSA-N 1 3 419.569 3.995 20 30 HHEDHO C=C(C)C[NH+]1CCC(NC(=O)[C@@]2(C(F)(F)F)CCN(Cc3ccccc3)C2)CC1 ZINC000517983955 1008086795 /nfs/dbraw/zinc/08/67/95/1008086795.db2.gz FMNBKXFBJWTRIX-OAQYLSRUSA-N 1 3 409.496 3.598 20 30 HHEDHO N#Cc1cccc(COc2cccc(C[NH2+]C3CCN(C[C@H]4CCOC4)CC3)c2)c1 ZINC000303659740 971938515 /nfs/dbraw/zinc/93/85/15/971938515.db2.gz ATMMSTHCLSWPEE-HSZRJFAPSA-N 1 3 405.542 3.728 20 30 HHEDHO Cc1ccc(NC2CCN(Cc3ccc(C#N)cc3)CC2)cc1NC(=O)CC[NH+](C)C ZINC000468041813 985700438 /nfs/dbraw/zinc/70/04/38/985700438.db2.gz YYSRDOVBAWZXKV-UHFFFAOYSA-N 1 3 419.573 3.833 20 30 HHEDHO N#Cc1c(NC(=O)CC[N@H+]2C[C@H]3CN(Cc4ccccc4)C[C@H]3C2)sc2c1CCC2 ZINC000471004554 989072433 /nfs/dbraw/zinc/07/24/33/989072433.db2.gz CVXHPPOJRNZIOT-KDURUIRLSA-N 1 3 420.582 3.501 20 30 HHEDHO N#Cc1c(NC(=O)CC[N@@H+]2C[C@H]3CN(Cc4ccccc4)C[C@H]3C2)sc2c1CCC2 ZINC000471004554 989072452 /nfs/dbraw/zinc/07/24/52/989072452.db2.gz CVXHPPOJRNZIOT-KDURUIRLSA-N 1 3 420.582 3.501 20 30 HHEDHO C[C@H]1CCc2c(C#N)c(NC(=O)CCN3CCC(C[NH+]4CCCC4)CC3)sc2C1 ZINC000507864643 1002399255 /nfs/dbraw/zinc/39/92/55/1002399255.db2.gz YFSLSLMSOKCWFW-KRWDZBQOSA-N 1 3 414.619 3.881 20 30 HHEDHO N#Cc1ccccc1COc1cccc(C[NH2+]C2CCN([C@@H]3CCCC[C@@H]3O)CC2)c1 ZINC000532269834 1006760937 /nfs/dbraw/zinc/76/09/37/1006760937.db2.gz FBTPXHRLTCHQNL-FTJBHMTQSA-N 1 3 419.569 3.995 20 30 HHEDHO N#Cc1ccc(CNCc2ccccc2C[N@H+]2CCC[C@H]2CO)c(C(F)(F)F)c1 ZINC000554970679 1073025991 /nfs/dbraw/zinc/02/59/91/1073025991.db2.gz BNDCGSWKIQFIRU-FQEVSTJZSA-N 1 3 403.448 3.824 20 30 HHEDHO N#Cc1ccc(CNCc2ccccc2C[N@@H+]2CCC[C@H]2CO)c(C(F)(F)F)c1 ZINC000554970679 1073025995 /nfs/dbraw/zinc/02/59/95/1073025995.db2.gz BNDCGSWKIQFIRU-FQEVSTJZSA-N 1 3 403.448 3.824 20 30 HHEDHO CCN1CCN(C[C@H](C)C[NH+]=C(NCc2ccc(C)cc2)Nc2ccccc2)CC1 ZINC000303905475 972475732 /nfs/dbraw/zinc/47/57/32/972475732.db2.gz ZLHDOCGHCVAAHZ-JOCHJYFZSA-N 1 3 407.606 3.826 20 30 HHEDHO C[NH+]1CCC(N2CCC(NC(=O)Nc3cccc(C#Cc4ccccc4)c3)CC2)CC1 ZINC000215984418 970058683 /nfs/dbraw/zinc/05/86/83/970058683.db2.gz JGSHNQRFAMQPQJ-UHFFFAOYSA-N 1 3 416.569 3.767 20 30 HHEDHO N#CCCn1cc(C[NH2+]C[C@@H]2CCN(CCc3ccccc3)C2)c(-c2ccncc2)n1 ZINC000433324532 979237682 /nfs/dbraw/zinc/23/76/82/979237682.db2.gz BCGJUBWBRCSLCW-QFIPXVFZSA-N 1 3 414.557 3.513 20 30 HHEDHO N#Cc1ccsc1NC(=O)CC[N@@H+]1CC[C@@]2(C1)CCCN(Cc1ccccc1)C2 ZINC000475743151 996342501 /nfs/dbraw/zinc/34/25/01/996342501.db2.gz DXFZBVDTTBTDGO-HSZRJFAPSA-N 1 3 408.571 3.936 20 30 HHEDHO N#Cc1ccsc1NC(=O)CC[N@H+]1CC[C@@]2(C1)CCCN(Cc1ccccc1)C2 ZINC000475743151 996342504 /nfs/dbraw/zinc/34/25/04/996342504.db2.gz DXFZBVDTTBTDGO-HSZRJFAPSA-N 1 3 408.571 3.936 20 30 HHEDHO N#Cc1c(NC(=O)CCN2CCC(C[NH+]3CCCC3)CC2)sc2c1CCCC2 ZINC000488341422 999449110 /nfs/dbraw/zinc/44/91/10/999449110.db2.gz DFZVLQXWJAZBBI-UHFFFAOYSA-N 1 3 400.592 3.635 20 30 HHEDHO C[NH+]1CCC(N2CCC(NC(=O)c3ccccc3Oc3ccccc3C#N)CC2)CC1 ZINC000480545098 999822868 /nfs/dbraw/zinc/82/28/68/999822868.db2.gz JKSIBRYYEVKMEQ-UHFFFAOYSA-N 1 3 418.541 3.639 20 30 HHEDHO N#Cc1ccc(CN2CCC([NH2+]C[C@@H]3CCN(CCc4ccccc4)C3)CC2)cc1 ZINC000538393564 1006663074 /nfs/dbraw/zinc/66/30/74/1006663074.db2.gz OSJRQIWIYFABAZ-VWLOTQADSA-N 1 3 402.586 3.677 20 30 HHEDHO C[C@@H]1C[N@H+](Cc2cccc(OCc3ccccc3C#N)c2)CC[C@H]1N1CCN(C)CC1 ZINC000539824141 1008117856 /nfs/dbraw/zinc/11/78/56/1008117856.db2.gz YNQMYMYODATODE-QFQXNSOFSA-N 1 3 418.585 3.595 20 30 HHEDHO C[C@@H]1C[N@@H+](Cc2cccc(OCc3ccccc3C#N)c2)CC[C@H]1N1CCN(C)CC1 ZINC000539824141 1008117863 /nfs/dbraw/zinc/11/78/63/1008117863.db2.gz YNQMYMYODATODE-QFQXNSOFSA-N 1 3 418.585 3.595 20 30 HHEDHO C[C@H](C(=O)N(CCC#N)c1ccccc1)N(C)CCC1CCN(c2cc[nH+]cc2)CC1 ZINC000540043495 1008252996 /nfs/dbraw/zinc/25/29/96/1008252996.db2.gz ADMVYCGUJADYIG-OAQYLSRUSA-N 1 3 419.573 3.955 20 30 HHEDHO C[NH+](C)CCC(=O)Nc1ccc(NC2CCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000540973268 1011608610 /nfs/dbraw/zinc/60/86/10/1011608610.db2.gz OCFIPDGZGHSLDE-UHFFFAOYSA-N 1 3 405.546 3.525 20 30 HHEDHO CN(CCC1CC[NH+](C2CCN(C)CC2)CC1)Cc1ccc(C#N)cc1OC(F)F ZINC000437646980 982266002 /nfs/dbraw/zinc/26/60/02/982266002.db2.gz BHLSRBCSSKSSFD-UHFFFAOYSA-N 1 3 420.548 3.788 20 30 HHEDHO C[C@@H]1CN(CCC(C#N)(c2ccccc2)c2ccccc2)CCN1C1CC[NH+](C)CC1 ZINC000444688532 986866480 /nfs/dbraw/zinc/86/64/80/986866480.db2.gz ZOIGLELKYYFIGP-HSZRJFAPSA-N 1 3 416.613 3.987 20 30 HHEDHO C[C@H](c1ccc(C#N)cc1)[NH+]1CCC(C(=O)NCCN(C)Cc2ccccc2)CC1 ZINC000471218493 989361629 /nfs/dbraw/zinc/36/16/29/989361629.db2.gz CDLUAELEWAEFCL-HXUWFJFHSA-N 1 3 404.558 3.579 20 30 HHEDHO N#Cc1ccc2c(c1)CCCC[C@H]2[NH2+]Cc1ccc(C(=O)NCCN2CCCC2)cc1 ZINC000481669579 994529323 /nfs/dbraw/zinc/52/93/23/994529323.db2.gz VRQKCKVGHITETC-RUZDIDTESA-N 1 3 416.569 3.941 20 30 HHEDHO CN(CCC1CCN(c2cc[nH+]cc2)CC1)[C@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000492853484 1000146969 /nfs/dbraw/zinc/14/69/69/1000146969.db2.gz QXXCEVLGMSMHDI-DEOSSOPVSA-N 1 3 417.557 3.687 20 30 HHEDHO C=CCN1CCC(NC(=O)N[C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2c2ccccc2)CC1 ZINC000511437598 1005176138 /nfs/dbraw/zinc/17/61/38/1005176138.db2.gz JUIKDRJGZHFUDS-LOSJGSFVSA-N 1 3 418.585 3.604 20 30 HHEDHO C=CCN1CCC(NC(=O)N[C@@H]2C[N@@H+](Cc3ccccc3)C[C@H]2c2ccccc2)CC1 ZINC000511437598 1005176142 /nfs/dbraw/zinc/17/61/42/1005176142.db2.gz JUIKDRJGZHFUDS-LOSJGSFVSA-N 1 3 418.585 3.604 20 30 HHEDHO N#Cc1ccccc1COc1cccc(C[NH2+]C2CCN([C@H]3CCCC[C@@H]3O)CC2)c1 ZINC000532269836 1006760000 /nfs/dbraw/zinc/76/00/00/1006760000.db2.gz FBTPXHRLTCHQNL-UIOOFZCWSA-N 1 3 419.569 3.995 20 30 HHEDHO N#CCCn1cc(CN2CCC(OCC[NH+]3CCCC3)CC2)c(-c2ccccc2)n1 ZINC000536663919 1011814179 /nfs/dbraw/zinc/81/41/79/1011814179.db2.gz WTIRIEVTMFGSSH-UHFFFAOYSA-N 1 3 407.562 3.541 20 30 HHEDHO CCc1c(C(O)=CONC(=N)c2ccccc2C[NH+]2CCCCC2)[nH]c(C)c1C(C)=O ZINC000072085457 968980371 /nfs/dbraw/zinc/98/03/71/968980371.db2.gz XWQDFCLOUYFEAY-UHFFFAOYSA-N 1 3 424.545 3.594 20 30 HHEDHO C=CC[NH+]1CCC(NCc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)CC1 ZINC000237115527 970225260 /nfs/dbraw/zinc/22/52/60/970225260.db2.gz JRBADCFMJFHBFV-UHFFFAOYSA-N 1 3 411.502 3.922 20 30 HHEDHO C[C@@H]1CCc2c(C#N)c(NC(=O)CC[N@H+](C)CC[C@@H]3CCCCN3C)sc2C1 ZINC000444172404 986349580 /nfs/dbraw/zinc/34/95/80/986349580.db2.gz REQTVGGFQGLPRV-SJORKVTESA-N 1 3 402.608 3.879 20 30 HHEDHO C[C@@H]1CCc2c(C#N)c(NC(=O)CC[N@@H+](C)CC[C@@H]3CCCCN3C)sc2C1 ZINC000444172404 986349590 /nfs/dbraw/zinc/34/95/90/986349590.db2.gz REQTVGGFQGLPRV-SJORKVTESA-N 1 3 402.608 3.879 20 30 HHEDHO CN(CCC(=O)Nc1ccc(C#N)c(Cl)c1)C[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000464846492 989096887 /nfs/dbraw/zinc/09/68/87/989096887.db2.gz JVFIIOWGGOBSRK-IBGZPJMESA-N 1 3 410.949 3.994 20 30 HHEDHO CN(CCC(=O)Nc1ccc(C#N)c(Cl)c1)C[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000464846492 989096896 /nfs/dbraw/zinc/09/68/96/989096896.db2.gz JVFIIOWGGOBSRK-IBGZPJMESA-N 1 3 410.949 3.994 20 30 HHEDHO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCC2)N(C)CC1CCN(c2cc[nH+]cc2)CC1 ZINC000501023274 1004126859 /nfs/dbraw/zinc/12/68/59/1004126859.db2.gz KEPSUGMTRPSEFD-INIZCTEOSA-N 1 3 423.586 3.679 20 30 HHEDHO N#Cc1cccc(COc2cccc(C[NH2+]C3CCN([C@H]4CCC[C@H]4O)CC3)c2)c1 ZINC000531759034 1006402627 /nfs/dbraw/zinc/40/26/27/1006402627.db2.gz CQIPRXXEQICHFD-LOSJGSFVSA-N 1 3 405.542 3.605 20 30 HHEDHO C=CC[NH+]1CCC(NC(=O)NCC2CCN(Cc3ccccc3Cl)CC2)CC1 ZINC000521240415 1010246813 /nfs/dbraw/zinc/24/68/13/1010246813.db2.gz QVKGMXBQNQAXOV-UHFFFAOYSA-N 1 3 404.986 3.502 20 30 HHEDHO Cc1cc(N2CCN(C)CC2)ccc1NC1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000542831079 1013695751 /nfs/dbraw/zinc/69/57/51/1013695751.db2.gz JXOWEINTUSQWAP-UHFFFAOYSA-N 1 3 403.574 3.695 20 30 HHEDHO N#Cc1ccc(CN2CCC(Nc3cccc(C[NH+]4CCC(O)CC4)c3)CC2)cc1 ZINC000542831242 1013696467 /nfs/dbraw/zinc/69/64/67/1013696467.db2.gz JHHGWVKSUXMEGO-UHFFFAOYSA-N 1 3 404.558 3.591 20 30 HHEDHO C=CC[NH+]1CCC(NCc2ccc(OC)c(OCc3ccc([N+](=O)[O-])cc3)c2)CC1 ZINC000237323459 970262849 /nfs/dbraw/zinc/26/28/49/970262849.db2.gz NFSNKGUFPNHDQJ-UHFFFAOYSA-N 1 3 411.502 3.922 20 30 HHEDHO CCN1CCN(c2ccccc2C[NH2+]C2CCC(Oc3ccc(C#N)cn3)CC2)CC1 ZINC000507751527 1002325325 /nfs/dbraw/zinc/32/53/25/1002325325.db2.gz YLCHMSDEPUTKQF-UHFFFAOYSA-N 1 3 419.573 3.575 20 30 HHEDHO N#Cc1cccc(COc2cccc(C[NH2+]C3CCN([C@@H]4CCCC[C@@H]4O)CC3)c2)c1 ZINC000531759847 1006403389 /nfs/dbraw/zinc/40/33/89/1006403389.db2.gz UUEGPSJOOYXHNA-FTJBHMTQSA-N 1 3 419.569 3.995 20 30 HHEDHO N#Cc1ccc(CN2CCC([NH2+]C[C@H]3CCN(CCc4ccccc4)C3)CC2)cc1 ZINC000538393563 1006663207 /nfs/dbraw/zinc/66/32/07/1006663207.db2.gz OSJRQIWIYFABAZ-RUZDIDTESA-N 1 3 402.586 3.677 20 30 HHEDHO N#CCCn1cc(CNC[C@@H]2CCC[N@H+](Cc3cccs3)C2)c(-c2ccncc2)n1 ZINC000433322105 979235627 /nfs/dbraw/zinc/23/56/27/979235627.db2.gz POEMGXIALCNDKS-IBGZPJMESA-N 1 3 420.586 3.922 20 30 HHEDHO N#CCCn1cc(CNC[C@@H]2CCC[N@@H+](Cc3cccs3)C2)c(-c2ccncc2)n1 ZINC000433322105 979235635 /nfs/dbraw/zinc/23/56/35/979235635.db2.gz POEMGXIALCNDKS-IBGZPJMESA-N 1 3 420.586 3.922 20 30 HHEDHO CCN1CCN(c2ccccc2C[NH2+]C2CCC(Oc3ncccc3C#N)CC2)CC1 ZINC000438465059 982816889 /nfs/dbraw/zinc/81/68/89/982816889.db2.gz ZFZMXFJYCGJIDZ-UHFFFAOYSA-N 1 3 419.573 3.575 20 30 HHEDHO C=CC[NH+]1CCC(N[C@H]2CCCOc3ccc(I)cc32)CC1 ZINC000482643914 995638452 /nfs/dbraw/zinc/63/84/52/995638452.db2.gz BJUPCHBIDXZDQO-KRWDZBQOSA-N 1 3 412.315 3.745 20 30 HHEDHO C=CCc1cc(CN2CCC(CC[N@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)cc(OC)c1O ZINC000538762163 1007046415 /nfs/dbraw/zinc/04/64/15/1007046415.db2.gz BBOUGCGGEZLIOY-KDURUIRLSA-N 1 3 402.579 3.841 20 30 HHEDHO C=CCc1cc(CN2CCC(CC[N@@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)cc(OC)c1O ZINC000538762163 1007046428 /nfs/dbraw/zinc/04/64/28/1007046428.db2.gz BBOUGCGGEZLIOY-KDURUIRLSA-N 1 3 402.579 3.841 20 30 HHEDHO C=CCc1cc(C[NH+]2CCC(CCN3C[C@@H](C)O[C@@H](C)C3)CC2)cc(OC)c1O ZINC000538762163 1007046438 /nfs/dbraw/zinc/04/64/38/1007046438.db2.gz BBOUGCGGEZLIOY-KDURUIRLSA-N 1 3 402.579 3.841 20 30 HHEDHO N#Cc1ccc(CN2CCC(Nc3ccccc3C[NH+]3CCC(O)CC3)CC2)cc1 ZINC000543759156 1009332029 /nfs/dbraw/zinc/33/20/29/1009332029.db2.gz IXYZBFAMTAEDLW-UHFFFAOYSA-N 1 3 404.558 3.591 20 30 HHEDHO N#Cc1ccc(NC(=O)CCN2CC[C@]3(C2)CCC[N@H+](Cc2ccccc2)C3)cc1 ZINC000477066088 997712482 /nfs/dbraw/zinc/71/24/82/997712482.db2.gz JUNXXHNUQDMKCP-VWLOTQADSA-N 1 3 402.542 3.875 20 30 HHEDHO N#Cc1ccc(NC(=O)CCN2CC[C@]3(C2)CCC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000477066088 997712492 /nfs/dbraw/zinc/71/24/92/997712492.db2.gz JUNXXHNUQDMKCP-VWLOTQADSA-N 1 3 402.542 3.875 20 30 HHEDHO C[C@H]1C[N@H+](Cc2cccc(OCc3ccccc3C#N)c2)CC[C@@H]1N1CCN(C)CC1 ZINC000539824140 1008118309 /nfs/dbraw/zinc/11/83/09/1008118309.db2.gz YNQMYMYODATODE-LVXARBLLSA-N 1 3 418.585 3.595 20 30 HHEDHO C[C@H]1C[N@@H+](Cc2cccc(OCc3ccccc3C#N)c2)CC[C@@H]1N1CCN(C)CC1 ZINC000539824140 1008118316 /nfs/dbraw/zinc/11/83/16/1008118316.db2.gz YNQMYMYODATODE-LVXARBLLSA-N 1 3 418.585 3.595 20 30 HHEDHO COc1ccc(NC(=[NH2+])NCC2CCN(Cc3ccccc3Cl)CC2)cc1OC ZINC000304751477 972604268 /nfs/dbraw/zinc/60/42/68/972604268.db2.gz JIHUGTNDVOTAIC-UHFFFAOYSA-N 1 3 416.953 3.996 20 30 HHEDHO C[C@H]1CCc2c(C#N)c(NC(=O)CC[N@H+](C)CC[C@H]3CCCCN3C)sc2C1 ZINC000444172396 986348677 /nfs/dbraw/zinc/34/86/77/986348677.db2.gz REQTVGGFQGLPRV-DLBZAZTESA-N 1 3 402.608 3.879 20 30 HHEDHO C[C@H]1CCc2c(C#N)c(NC(=O)CC[N@@H+](C)CC[C@H]3CCCCN3C)sc2C1 ZINC000444172396 986348683 /nfs/dbraw/zinc/34/86/83/986348683.db2.gz REQTVGGFQGLPRV-DLBZAZTESA-N 1 3 402.608 3.879 20 30 HHEDHO C[C@H]1CN(CCC(C#N)(c2ccccc2)c2ccccc2)CC[C@@H]1[NH+]1CCN(C)CC1 ZINC000444675067 986857725 /nfs/dbraw/zinc/85/77/25/986857725.db2.gz QPBOMEQHFOUQKH-OZXSUGGESA-N 1 3 416.613 3.844 20 30 HHEDHO C=CC[NH+]1CCC(NC(=O)N(CCN(C)Cc2ccccc2)Cc2ccccc2)CC1 ZINC000489250191 999730198 /nfs/dbraw/zinc/73/01/98/999730198.db2.gz IMQXVXSOHUYJCA-UHFFFAOYSA-N 1 3 420.601 3.981 20 30 HHEDHO COc1ccc(CN2CCC(C[NH+]3C[C@H](C)O[C@@H](C)C3)CC2)cc1OCCCC#N ZINC000512181248 1004083229 /nfs/dbraw/zinc/08/32/29/1004083229.db2.gz PLBZWSKGEGSKJG-PMACEKPBSA-N 1 3 415.578 3.699 20 30 HHEDHO C[C@@H](C(=O)N(CCC#N)c1ccc(F)cc1)N(C)CC1CCN(c2cc[nH+]cc2)CC1 ZINC000501065867 1004168582 /nfs/dbraw/zinc/16/85/82/1004168582.db2.gz AFNUKNWZTWJMKG-IBGZPJMESA-N 1 3 423.536 3.704 20 30 HHEDHO N#Cc1ccccc1COc1cccc(C[NH2+]C2CCN([C@@H]3CCC[C@@H]3O)CC2)c1 ZINC000532270363 1006760817 /nfs/dbraw/zinc/76/08/17/1006760817.db2.gz KYEOVVXGPFHAQC-RPBOFIJWSA-N 1 3 405.542 3.605 20 30 HHEDHO C[C@@H]1C[N@H+](Cc2cccc(OCc3cccc(C#N)c3)c2)CC[C@@H]1N1CCN(C)CC1 ZINC000536665953 1011818300 /nfs/dbraw/zinc/81/83/00/1011818300.db2.gz CPNUSEDTJBONLK-RLWLMLJZSA-N 1 3 418.585 3.595 20 30 HHEDHO C[C@@H]1C[N@@H+](Cc2cccc(OCc3cccc(C#N)c3)c2)CC[C@@H]1N1CCN(C)CC1 ZINC000536665953 1011818310 /nfs/dbraw/zinc/81/83/10/1011818310.db2.gz CPNUSEDTJBONLK-RLWLMLJZSA-N 1 3 418.585 3.595 20 30 HHEDHO C[C@@H](c1cccc(C#N)c1)[NH+]1CCC(C(=O)NCCN(C)Cc2ccccc2)CC1 ZINC000442689807 985160922 /nfs/dbraw/zinc/16/09/22/985160922.db2.gz UPEOYWFBNTVXCS-FQEVSTJZSA-N 1 3 404.558 3.579 20 30 HHEDHO CC[N@H+](Cc1ccc(C(=O)N(CCN(C)C)Cc2cccc(C#N)c2)cc1)C(C)C ZINC000523889762 1012593322 /nfs/dbraw/zinc/59/33/22/1012593322.db2.gz YGGWXPXGUQKDKY-UHFFFAOYSA-N 1 3 406.574 3.993 20 30 HHEDHO CC[N@@H+](Cc1ccc(C(=O)N(CCN(C)C)Cc2cccc(C#N)c2)cc1)C(C)C ZINC000523889762 1012593340 /nfs/dbraw/zinc/59/33/40/1012593340.db2.gz YGGWXPXGUQKDKY-UHFFFAOYSA-N 1 3 406.574 3.993 20 30 HHEDHO N#CCCn1cc(CNCc2ccc(C[NH+]3CCCC3)cc2)c(-c2ccncc2)n1 ZINC000433345504 979252169 /nfs/dbraw/zinc/25/21/69/979252169.db2.gz XURPPXGSDNMGIO-UHFFFAOYSA-N 1 3 400.530 3.744 20 30 HHEDHO CC[N@@H+](Cc1ccc(C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)cc1)C(C)C ZINC000508943115 1003395962 /nfs/dbraw/zinc/39/59/62/1003395962.db2.gz VUJADJGWWBDRIF-UHFFFAOYSA-N 1 3 406.574 3.993 20 30 HHEDHO CC[N@H+](Cc1ccc(C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)cc1)C(C)C ZINC000508943115 1003395955 /nfs/dbraw/zinc/39/59/55/1003395955.db2.gz VUJADJGWWBDRIF-UHFFFAOYSA-N 1 3 406.574 3.993 20 30 HHEDHO N#Cc1ccccc1COc1cccc(C[NH2+]C2CCN([C@H]3CCCC[C@H]3O)CC2)c1 ZINC000532269835 1006760413 /nfs/dbraw/zinc/76/04/13/1006760413.db2.gz FBTPXHRLTCHQNL-IZZNHLLZSA-N 1 3 419.569 3.995 20 30 HHEDHO C[C@@H](C(=O)N(CCC#N)c1ccccc1)N(C)CCC1CCN(c2cc[nH+]cc2)CC1 ZINC000540043494 1008252871 /nfs/dbraw/zinc/25/28/71/1008252871.db2.gz ADMVYCGUJADYIG-NRFANRHFSA-N 1 3 419.573 3.955 20 30 HHEDHO C[C@H]1C[N@H+](Cc2cccc(OCc3cccc(C#N)c3)c2)CC[C@@H]1N1CCN(C)CC1 ZINC000536665951 1011817370 /nfs/dbraw/zinc/81/73/70/1011817370.db2.gz CPNUSEDTJBONLK-LVXARBLLSA-N 1 3 418.585 3.595 20 30 HHEDHO C[C@H]1C[N@@H+](Cc2cccc(OCc3cccc(C#N)c3)c2)CC[C@@H]1N1CCN(C)CC1 ZINC000536665951 1011817394 /nfs/dbraw/zinc/81/73/94/1011817394.db2.gz CPNUSEDTJBONLK-LVXARBLLSA-N 1 3 418.585 3.595 20 30 HHEDHO C[C@@H]1C[N@H+](Cc2cccc(OCc3cccc(C#N)c3)c2)CC[C@H]1N1CCN(C)CC1 ZINC000536665952 1011817843 /nfs/dbraw/zinc/81/78/43/1011817843.db2.gz CPNUSEDTJBONLK-QFQXNSOFSA-N 1 3 418.585 3.595 20 30 HHEDHO C[C@@H]1C[N@@H+](Cc2cccc(OCc3cccc(C#N)c3)c2)CC[C@H]1N1CCN(C)CC1 ZINC000536665952 1011817857 /nfs/dbraw/zinc/81/78/57/1011817857.db2.gz CPNUSEDTJBONLK-QFQXNSOFSA-N 1 3 418.585 3.595 20 30 HHEDHO N#Cc1ccccc1COc1cccc(C[NH2+]C2CCN(C[C@H]3CCOC3)CC2)c1 ZINC000524237835 1013047509 /nfs/dbraw/zinc/04/75/09/1013047509.db2.gz DLZWWAAEXSWQCA-OAQYLSRUSA-N 1 3 405.542 3.728 20 30 HHEDHO C=CCN1CCC(NC(=O)NCc2ccccc2-c2ccc(C[NH+](C)C)cc2)CC1 ZINC000303332913 971636944 /nfs/dbraw/zinc/63/69/44/971636944.db2.gz USEIOYMDVMMCTE-UHFFFAOYSA-N 1 3 406.574 3.865 20 30 HHEDHO CCN1CCN(C[C@@H](C)C[NH+]=C(NCc2ccc(C)cc2)Nc2ccccc2)CC1 ZINC000303905478 972475786 /nfs/dbraw/zinc/47/57/86/972475786.db2.gz ZLHDOCGHCVAAHZ-QFIPXVFZSA-N 1 3 407.606 3.826 20 30 HHEDHO N#Cc1cccc(COc2cccc(C[NH2+]C3CCN([C@@H]4CCCC[C@H]4O)CC3)c2)c1 ZINC000531759846 1006403626 /nfs/dbraw/zinc/40/36/26/1006403626.db2.gz UUEGPSJOOYXHNA-CLJLJLNGSA-N 1 3 419.569 3.995 20 30 HHEDHO N#Cc1ccccc1COc1cccc(C[NH2+]C2CCN([C@H]3CCC[C@H]3O)CC2)c1 ZINC000532270362 1006760570 /nfs/dbraw/zinc/76/05/70/1006760570.db2.gz KYEOVVXGPFHAQC-LOSJGSFVSA-N 1 3 405.542 3.605 20 30 HHEDHO CCCOc1ccccc1Oc1ncccc1CNC(=[NH2+])NC[C@@H]1CCCN1CC ZINC000303872126 972414417 /nfs/dbraw/zinc/41/44/17/972414417.db2.gz BTTSODSGZKIHJL-IBGZPJMESA-N 1 3 411.550 3.551 20 30 HHEDHO C[C@@H](C#N)CSc1ccccc1NC(=O)NC1CCN(C2CC[NH+](C)CC2)CC1 ZINC000444820489 986973898 /nfs/dbraw/zinc/97/38/98/986973898.db2.gz WACJDUSEOZIBIA-KRWDZBQOSA-N 1 3 415.607 3.618 20 30 HHEDHO N#Cc1ccc2c(c1)CCCC[C@@H]2NCc1cccc(C[N@H+]2CCC[C@H](C(N)=O)C2)c1 ZINC000481934590 994806830 /nfs/dbraw/zinc/80/68/30/994806830.db2.gz VAWVLXQNJKXGBH-ZCYQVOJMSA-N 1 3 416.569 3.813 20 30 HHEDHO N#Cc1ccc2c(c1)CCCC[C@@H]2NCc1cccc(C[N@@H+]2CCC[C@H](C(N)=O)C2)c1 ZINC000481934590 994806842 /nfs/dbraw/zinc/80/68/42/994806842.db2.gz VAWVLXQNJKXGBH-ZCYQVOJMSA-N 1 3 416.569 3.813 20 30 HHEDHO COc1ccc(OC)c(NC(=[NH2+])NCC2CCN(Cc3ccccc3Cl)CC2)c1 ZINC000304753102 972604254 /nfs/dbraw/zinc/60/42/54/972604254.db2.gz KWWBVCXZAYRWAK-UHFFFAOYSA-N 1 3 416.953 3.996 20 30 HHEDHO C[C@@H](CC#N)Sc1ccccc1NC(=O)NC1CCN(C2CC[NH+](C)CC2)CC1 ZINC000444820150 986973869 /nfs/dbraw/zinc/97/38/69/986973869.db2.gz UTPMIGXMDDURGR-KRWDZBQOSA-N 1 3 415.607 3.761 20 30 HHEDHO CN(CCC1CCN(c2cc[nH+]cc2)CC1)[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000492853485 1000147007 /nfs/dbraw/zinc/14/70/07/1000147007.db2.gz QXXCEVLGMSMHDI-XMMPIXPASA-N 1 3 417.557 3.687 20 30 HHEDHO N#Cc1cccc(COc2cccc(C[NH2+]C3CCN([C@@H]4CCC[C@H]4O)CC3)c2)c1 ZINC000531759033 1006402657 /nfs/dbraw/zinc/40/26/57/1006402657.db2.gz CQIPRXXEQICHFD-JWQCQUIFSA-N 1 3 405.542 3.605 20 30 HHEDHO C=CCc1cc(CN2CCC(CC[NH+]3C[C@@H](C)O[C@H](C)C3)CC2)cc(OC)c1O ZINC000538762165 1007046883 /nfs/dbraw/zinc/04/68/83/1007046883.db2.gz BBOUGCGGEZLIOY-RTBURBONSA-N 1 3 402.579 3.841 20 30 HHEDHO C=CCc1cc(C[NH+]2CCC(CCN3C[C@@H](C)O[C@H](C)C3)CC2)cc(OC)c1O ZINC000538762165 1007046897 /nfs/dbraw/zinc/04/68/97/1007046897.db2.gz BBOUGCGGEZLIOY-RTBURBONSA-N 1 3 402.579 3.841 20 30 HHEDHO CN(CCOc1ccc(C#N)cc1)[C@@H]1CCC[N@H+](CCOc2ccc(C#N)cc2)CC1 ZINC000532825397 1007208921 /nfs/dbraw/zinc/20/89/21/1007208921.db2.gz NQVMTWAKIWBCLO-HSZRJFAPSA-N 1 3 418.541 3.674 20 30 HHEDHO CN(CCOc1ccc(C#N)cc1)[C@@H]1CCC[N@@H+](CCOc2ccc(C#N)cc2)CC1 ZINC000532825397 1007208929 /nfs/dbraw/zinc/20/89/29/1007208929.db2.gz NQVMTWAKIWBCLO-HSZRJFAPSA-N 1 3 418.541 3.674 20 30 HHEDHO CC(C)Oc1ccc(NC(=[NH2+])NCCCN2CCN(C)C[C@H]2c2ccccc2)cc1 ZINC000303901532 972471037 /nfs/dbraw/zinc/47/10/37/972471037.db2.gz STMLVPMLQPEDDD-QHCPKHFHSA-N 1 3 409.578 3.579 20 30 HHEDHO C#CCN1CCC(C(=O)NCc2ccccc2-c2ccc(C[NH+]3CCCC3)cc2)CC1 ZINC000050027745 964244741 /nfs/dbraw/zinc/24/47/41/964244741.db2.gz XVVPEDWPAJACEP-UHFFFAOYSA-N 1 3 415.581 3.911 20 30 HHEDHO N#Cc1ccc(CN2CCC(CCC[NH+]3CCOCC3)CC2)c(Br)c1 ZINC000506052165 1001193223 /nfs/dbraw/zinc/19/32/23/1001193223.db2.gz RDWOWDWXLXGECH-UHFFFAOYSA-N 1 3 406.368 3.645 20 30 HHEDHO C[C@@H]1C[N@H+](Cc2cccc(OCc3ccccc3C#N)c2)CC[C@@H]1N1CCN(C)CC1 ZINC000539824142 1008118128 /nfs/dbraw/zinc/11/81/28/1008118128.db2.gz YNQMYMYODATODE-RLWLMLJZSA-N 1 3 418.585 3.595 20 30 HHEDHO C[C@@H]1C[N@@H+](Cc2cccc(OCc3ccccc3C#N)c2)CC[C@@H]1N1CCN(C)CC1 ZINC000539824142 1008118135 /nfs/dbraw/zinc/11/81/35/1008118135.db2.gz YNQMYMYODATODE-RLWLMLJZSA-N 1 3 418.585 3.595 20 30 HHEDHO C[NH+]1CCC(N2CCC(NC(=O)c3cccc(Oc4ccc(C#N)cc4)c3)CC2)CC1 ZINC000303218482 971565460 /nfs/dbraw/zinc/56/54/60/971565460.db2.gz UPSOFKPDYCUMDA-UHFFFAOYSA-N 1 3 418.541 3.639 20 30 HHEDHO CC(C)[N@H+](C)Cc1ccccc1CNCc1cn(CCC#N)nc1-c1ccncc1 ZINC000433300448 979223590 /nfs/dbraw/zinc/22/35/90/979223590.db2.gz FFZXVDOESJYAOA-UHFFFAOYSA-N 1 3 402.546 3.989 20 30 HHEDHO CC(C)[N@@H+](C)Cc1ccccc1CNCc1cn(CCC#N)nc1-c1ccncc1 ZINC000433300448 979223593 /nfs/dbraw/zinc/22/35/93/979223593.db2.gz FFZXVDOESJYAOA-UHFFFAOYSA-N 1 3 402.546 3.989 20 30 HHEDHO C[C@@H]1CCc2c(C#N)c(NC(=O)CC[N@H+](C)CC[C@H]3CCCCN3C)sc2C1 ZINC000444172399 986350234 /nfs/dbraw/zinc/35/02/34/986350234.db2.gz REQTVGGFQGLPRV-IAGOWNOFSA-N 1 3 402.608 3.879 20 30 HHEDHO C[C@@H]1CCc2c(C#N)c(NC(=O)CC[N@@H+](C)CC[C@H]3CCCCN3C)sc2C1 ZINC000444172399 986350253 /nfs/dbraw/zinc/35/02/53/986350253.db2.gz REQTVGGFQGLPRV-IAGOWNOFSA-N 1 3 402.608 3.879 20 30 HHEDHO N#Cc1cccc(NC(=O)CCN2CC[C@]3(C2)CCC[N@H+](Cc2ccccc2)C3)c1 ZINC000477043953 997679238 /nfs/dbraw/zinc/67/92/38/997679238.db2.gz ODJVVKBQMPUFMD-VWLOTQADSA-N 1 3 402.542 3.875 20 30 HHEDHO N#Cc1cccc(NC(=O)CCN2CC[C@]3(C2)CCC[N@@H+](Cc2ccccc2)C3)c1 ZINC000477043953 997679250 /nfs/dbraw/zinc/67/92/50/997679250.db2.gz ODJVVKBQMPUFMD-VWLOTQADSA-N 1 3 402.542 3.875 20 30 HHEDHO CN(CCC(=O)Nc1sc2c(c1C#N)CCCCC2)C1C[C@H]2CC[C@@H](C1)[N@H+]2C ZINC000513149511 1004832448 /nfs/dbraw/zinc/83/24/48/1004832448.db2.gz LOXYEDWPERXZPF-SJPCQFCGSA-N 1 3 400.592 3.774 20 30 HHEDHO CN(CCC(=O)Nc1sc2c(c1C#N)CCCCC2)C1C[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000513149511 1004832455 /nfs/dbraw/zinc/83/24/55/1004832455.db2.gz LOXYEDWPERXZPF-SJPCQFCGSA-N 1 3 400.592 3.774 20 30 HHEDHO N#Cc1ccccc1COc1cccc(C[NH2+]C2CCN([C@@H]3CCC[C@H]3O)CC2)c1 ZINC000532270361 1006760233 /nfs/dbraw/zinc/76/02/33/1006760233.db2.gz KYEOVVXGPFHAQC-JWQCQUIFSA-N 1 3 405.542 3.605 20 30 HHEDHO C[C@H]1C[N@H+](Cc2cccc(OCc3ccccc3C#N)c2)CC[C@H]1N1CCN(C)CC1 ZINC000539824139 1008118442 /nfs/dbraw/zinc/11/84/42/1008118442.db2.gz YNQMYMYODATODE-HFZDXXHNSA-N 1 3 418.585 3.595 20 30 HHEDHO C[C@H]1C[N@@H+](Cc2cccc(OCc3ccccc3C#N)c2)CC[C@H]1N1CCN(C)CC1 ZINC000539824139 1008118445 /nfs/dbraw/zinc/11/84/45/1008118445.db2.gz YNQMYMYODATODE-HFZDXXHNSA-N 1 3 418.585 3.595 20 30 HHEDHO CCN1CCN(c2ccccc2NC2CC[NH+](Cc3ccc(C#N)cc3)CC2)CC1 ZINC000540744555 1011397086 /nfs/dbraw/zinc/39/70/86/1011397086.db2.gz LFNKOUVAZXKZNL-UHFFFAOYSA-N 1 3 403.574 3.777 20 30 HHEDHO C=C(C)C[NH+]1CCC(NC(=O)NCC2CCN(Cc3ccccc3Cl)CC2)CC1 ZINC000592530774 1074781892 /nfs/dbraw/zinc/78/18/92/1074781892.db2.gz YABRQSXPNKDZKN-UHFFFAOYSA-N 1 3 419.013 3.892 20 30 HHEDHO Cc1cccc(N(CCC#N)C(=O)CN(C)CC2CCN(c3cc[nH+]cc3)CC2)c1C ZINC000501049567 1004151726 /nfs/dbraw/zinc/15/17/26/1004151726.db2.gz BNUQMMAXYKGSAF-UHFFFAOYSA-N 1 3 419.573 3.794 20 30 HHEDHO C[C@@H]1CN(CCC(C#N)(c2ccccc2)c2ccccc2)CC[C@@H]1[NH+]1CCN(C)CC1 ZINC000444675065 986857925 /nfs/dbraw/zinc/85/79/25/986857925.db2.gz QPBOMEQHFOUQKH-BVAGGSTKSA-N 1 3 416.613 3.844 20 30 HHEDHO C[C@H](CC#N)Sc1ccccc1NC(=O)NC1CCN(C2CC[NH+](C)CC2)CC1 ZINC000444820151 986974148 /nfs/dbraw/zinc/97/41/48/986974148.db2.gz UTPMIGXMDDURGR-QGZVFWFLSA-N 1 3 415.607 3.761 20 30 HHEDHO C[C@@H](c1ccc(C#N)cc1)[NH+]1CCC(C(=O)NCCN(C)Cc2ccccc2)CC1 ZINC000471218492 989361726 /nfs/dbraw/zinc/36/17/26/989361726.db2.gz CDLUAELEWAEFCL-FQEVSTJZSA-N 1 3 404.558 3.579 20 30 HHEDHO C=CC[NH+]1CCC(N[C@@H]2CCCOc3ccc(I)cc32)CC1 ZINC000482643915 995638703 /nfs/dbraw/zinc/63/87/03/995638703.db2.gz BJUPCHBIDXZDQO-QGZVFWFLSA-N 1 3 412.315 3.745 20 30 HHEDHO C[C@@H]1CCc2c(C#N)c(NC(=O)CCN3CCC(C[NH+]4CCCC4)CC3)sc2C1 ZINC000507864645 1002400524 /nfs/dbraw/zinc/40/05/24/1002400524.db2.gz YFSLSLMSOKCWFW-QGZVFWFLSA-N 1 3 414.619 3.881 20 30 HHEDHO C=CCN(Cc1ccc(Cl)s1)C(=O)NC1CCN(C2CC[NH+](C)CC2)CC1 ZINC000051759517 964690229 /nfs/dbraw/zinc/69/02/29/964690229.db2.gz FMUAEJZBNDTFJM-UHFFFAOYSA-N 1 3 411.015 3.658 20 30 HHEDHO C[C@H](C#N)CSc1ccccc1NC(=O)NC1CCN(C2CC[NH+](C)CC2)CC1 ZINC000444820490 986973937 /nfs/dbraw/zinc/97/39/37/986973937.db2.gz WACJDUSEOZIBIA-QGZVFWFLSA-N 1 3 415.607 3.618 20 30 HHEDHO CN(CCC(=O)Nc1ccc(C#N)c(Cl)c1)C[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000464846493 989096207 /nfs/dbraw/zinc/09/62/07/989096207.db2.gz JVFIIOWGGOBSRK-LJQANCHMSA-N 1 3 410.949 3.994 20 30 HHEDHO CN(CCC(=O)Nc1ccc(C#N)c(Cl)c1)C[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000464846493 989096215 /nfs/dbraw/zinc/09/62/15/989096215.db2.gz JVFIIOWGGOBSRK-LJQANCHMSA-N 1 3 410.949 3.994 20 30 HHEDHO Cc1c(C)n(Cc2ccco2)c(NC(=O)CCN(C)C2C[C@H]3CC[C@@H](C2)[N@H+]3C)c1C#N ZINC000512540966 1004371162 /nfs/dbraw/zinc/37/11/62/1004371162.db2.gz BKTTVTGDDFWOCA-YOFSQIOKSA-N 1 3 423.561 3.504 20 30 HHEDHO Cc1c(C)n(Cc2ccco2)c(NC(=O)CCN(C)C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)c1C#N ZINC000512540966 1004371172 /nfs/dbraw/zinc/37/11/72/1004371172.db2.gz BKTTVTGDDFWOCA-YOFSQIOKSA-N 1 3 423.561 3.504 20 30 HHEDHO N#Cc1ccccc1COc1cccc(C[NH2+]C2CCN([C@H]3CCC[C@@H]3O)CC2)c1 ZINC000532270360 1006760661 /nfs/dbraw/zinc/76/06/61/1006760661.db2.gz KYEOVVXGPFHAQC-DQEYMECFSA-N 1 3 405.542 3.605 20 30 HHEDHO C=C(C)C[NH+]1CCC(NC(=O)NC[C@H](c2cccs2)N2CCC(C)CC2)CC1 ZINC000303386748 971676500 /nfs/dbraw/zinc/67/65/00/971676500.db2.gz YMEOENCATMHUMM-HXUWFJFHSA-N 1 3 404.624 3.861 20 30 HHEDHO C[NH+]1CCC(N2CCC(NC(=O)c3ccccc3-c3ccccc3C#N)CC2)CC1 ZINC000050800779 964401820 /nfs/dbraw/zinc/40/18/20/964401820.db2.gz BUJLDXBUVTWNEF-UHFFFAOYSA-N 1 3 402.542 3.514 20 30 HHEDHO COc1ccc(CCNC(=[NH2+])NCC2CCN(Cc3ccccc3Cl)CC2)cc1 ZINC000304012991 972574765 /nfs/dbraw/zinc/57/47/65/972574765.db2.gz VPYCGNIRTQPBKW-UHFFFAOYSA-N 1 3 414.981 3.708 20 30 HHEDHO CN(CCC(=O)Nc1sc2c(c1C#N)CCC2)C[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000464844143 989093218 /nfs/dbraw/zinc/09/32/18/989093218.db2.gz DWLFIGPECJMESF-LJQANCHMSA-N 1 3 422.598 3.891 20 30 HHEDHO CN(CCC(=O)Nc1sc2c(c1C#N)CCC2)C[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000464844143 989093251 /nfs/dbraw/zinc/09/32/51/989093251.db2.gz DWLFIGPECJMESF-LJQANCHMSA-N 1 3 422.598 3.891 20 30 HHEDHO C[C@H]1CN(CCC2CC[NH+](Cc3cn(C)nc3-c3ccc(C#N)cc3)CC2)C[C@H](C)O1 ZINC000490562241 999977450 /nfs/dbraw/zinc/97/74/50/999977450.db2.gz DTTKVPVDEPHYTH-PMACEKPBSA-N 1 3 421.589 3.670 20 30 HHEDHO COc1ccc(CN2CCC(C[N@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)cc1OCCCC#N ZINC000512181244 1004083686 /nfs/dbraw/zinc/08/36/86/1004083686.db2.gz PLBZWSKGEGSKJG-BGYRXZFFSA-N 1 3 415.578 3.699 20 30 HHEDHO COc1ccc(CN2CCC(C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)cc1OCCCC#N ZINC000512181244 1004083692 /nfs/dbraw/zinc/08/36/92/1004083692.db2.gz PLBZWSKGEGSKJG-BGYRXZFFSA-N 1 3 415.578 3.699 20 30 HHEDHO Cc1cc(C)cc(N(CCC#N)C(=O)CN(C)CC2CCN(c3cc[nH+]cc3)CC2)c1 ZINC000501044010 1004145706 /nfs/dbraw/zinc/14/57/06/1004145706.db2.gz FRAWPLOTSPSTSL-UHFFFAOYSA-N 1 3 419.573 3.794 20 30 HHEDHO CCN1CCN(c2ccccc2C[NH+]2CCC(Oc3ccc(C#N)cc3)CC2)CC1 ZINC000513741564 1005105002 /nfs/dbraw/zinc/10/50/02/1005105002.db2.gz PFALIULQTIYZEG-UHFFFAOYSA-N 1 3 404.558 3.744 20 30 HHEDHO N#Cc1cccc(COc2cccc(C[NH2+]C3CCN([C@H]4CCC[C@@H]4O)CC3)c2)c1 ZINC000531759030 1006402563 /nfs/dbraw/zinc/40/25/63/1006402563.db2.gz CQIPRXXEQICHFD-DQEYMECFSA-N 1 3 405.542 3.605 20 30 HHEDHO C=CCN1CCC(NC(=O)NCCCC[NH+]2CCC(Cc3ccccc3)CC2)CC1 ZINC000521030233 1010063791 /nfs/dbraw/zinc/06/37/91/1010063791.db2.gz UFUBOMYXJKPMHJ-UHFFFAOYSA-N 1 3 412.622 3.671 20 30 HHEDHO N#CCCn1cc(CNC[C@H]2CCC[N@H+](Cc3cccs3)C2)c(-c2ccncc2)n1 ZINC000433322106 979235450 /nfs/dbraw/zinc/23/54/50/979235450.db2.gz POEMGXIALCNDKS-LJQANCHMSA-N 1 3 420.586 3.922 20 30 HHEDHO N#CCCn1cc(CNC[C@H]2CCC[N@@H+](Cc3cccs3)C2)c(-c2ccncc2)n1 ZINC000433322106 979235458 /nfs/dbraw/zinc/23/54/58/979235458.db2.gz POEMGXIALCNDKS-LJQANCHMSA-N 1 3 420.586 3.922 20 30 HHEDHO CC[C@@H]1CCC[N@@H+](C(C)(C)CNC(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)C1 ZINC000477341277 998030417 /nfs/dbraw/zinc/03/04/17/998030417.db2.gz XHVOUFYLYOGMKZ-HXUWFJFHSA-N 1 3 413.610 3.532 20 30 HHEDHO CC[C@@H]1CCC[N@H+](C(C)(C)CNC(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)C1 ZINC000477341277 998030426 /nfs/dbraw/zinc/03/04/26/998030426.db2.gz XHVOUFYLYOGMKZ-HXUWFJFHSA-N 1 3 413.610 3.532 20 30 HHEDHO Cn1cc(CNCc2ccc(OCCC[NH+](C)C)cc2)c(-c2ccc(C#N)cc2)n1 ZINC000479921359 999649740 /nfs/dbraw/zinc/64/97/40/999649740.db2.gz ISSKNLFIDQNIRT-UHFFFAOYSA-N 1 3 403.530 3.579 20 30 HHEDHO C[C@H](C(=O)N(CCC#N)c1ccc(F)cc1)N(C)CC1CCN(c2cc[nH+]cc2)CC1 ZINC000501065868 1004168218 /nfs/dbraw/zinc/16/82/18/1004168218.db2.gz AFNUKNWZTWJMKG-LJQANCHMSA-N 1 3 423.536 3.704 20 30 HHEDHO N#Cc1ccccc1COc1cccc(C[NH2+]C2CCN([C@@H]3CCCC[C@H]3O)CC2)c1 ZINC000532269831 1006760359 /nfs/dbraw/zinc/76/03/59/1006760359.db2.gz FBTPXHRLTCHQNL-CLJLJLNGSA-N 1 3 419.569 3.995 20 30 HHEDHO COc1cc(C#N)ccc1OCCN1CCC2(CC[N@H+](Cc3ccccc3)C2)CC1 ZINC000534968177 1007023287 /nfs/dbraw/zinc/02/32/87/1007023287.db2.gz XVYUMXGCMITGLO-UHFFFAOYSA-N 1 3 405.542 3.934 20 30 HHEDHO COc1cc(C#N)ccc1OCCN1CCC2(CC[N@@H+](Cc3ccccc3)C2)CC1 ZINC000534968177 1007023297 /nfs/dbraw/zinc/02/32/97/1007023297.db2.gz XVYUMXGCMITGLO-UHFFFAOYSA-N 1 3 405.542 3.934 20 30 HHEDHO O=C(CCNC1CC[NH+](CC2CC2)CC1)N1Cc2ccccc2C#Cc2ccccc21 ZINC001168365672 1073400668 /nfs/dbraw/zinc/40/06/68/1073400668.db2.gz CZHHYFYCRCPJDV-UHFFFAOYSA-N 1 3 413.565 3.787 20 30 HHEDHO O=C(CC[NH2+]C1CCN(CC2CC2)CC1)N1Cc2ccccc2C#Cc2ccccc21 ZINC001168365672 1073400673 /nfs/dbraw/zinc/40/06/73/1073400673.db2.gz CZHHYFYCRCPJDV-UHFFFAOYSA-N 1 3 413.565 3.787 20 30 HHEDHO C=CCc1ccc(OC[C@@H](O)CN2CCC(C[NH+]3CCCCCC3)CC2)c(OC)c1 ZINC000057889499 965574050 /nfs/dbraw/zinc/57/40/50/965574050.db2.gz GMXZHIJPWDJMBD-QHCPKHFHSA-N 1 3 416.606 3.751 20 30 HHEDHO C=CCc1ccc(OC[C@H](O)CN2CCC(C[NH+]3CCCCCC3)CC2)c(OC)c1 ZINC000057889495 965574594 /nfs/dbraw/zinc/57/45/94/965574594.db2.gz GMXZHIJPWDJMBD-HSZRJFAPSA-N 1 3 416.606 3.751 20 30 HHEDHO CCc1c(C(O)=CONC(=N)c2cccc(C[NH+]3CCCCC3)c2)[nH]c(C)c1C(C)=O ZINC000072073188 968974157 /nfs/dbraw/zinc/97/41/57/968974157.db2.gz OTXHVHREAMWHEV-UHFFFAOYSA-N 1 3 424.545 3.594 20 30 HHEDHO N#Cc1ccc(C[NH2+]CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)o1 ZINC000237682400 970338923 /nfs/dbraw/zinc/33/89/23/970338923.db2.gz WSNNOWYGQYXVKD-UHFFFAOYSA-N 1 3 406.452 3.862 20 30 HHEDHO N#Cc1ccccc1NC(=O)CCN1CC[C@@]2(C1)CCC[N@H+](Cc1ccccc1)C2 ZINC000477075333 997725868 /nfs/dbraw/zinc/72/58/68/997725868.db2.gz ZVPJIUBNAYDORY-RUZDIDTESA-N 1 3 402.542 3.875 20 30 HHEDHO N#Cc1ccccc1NC(=O)CCN1CC[C@@]2(C1)CCC[N@@H+](Cc1ccccc1)C2 ZINC000477075333 997725879 /nfs/dbraw/zinc/72/58/79/997725879.db2.gz ZVPJIUBNAYDORY-RUZDIDTESA-N 1 3 402.542 3.875 20 30 HHEDHO C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N(C)CC1CCN(c2cc[nH+]cc2)CC1 ZINC000501081385 1004186508 /nfs/dbraw/zinc/18/65/08/1004186508.db2.gz PMWINGSUFFESBZ-MRXNPFEDSA-N 1 3 411.937 3.782 20 30 HHEDHO N#Cc1cccc(COc2cccc(C[NH2+]C3CCN([C@@H]4CCC[C@@H]4O)CC3)c2)c1 ZINC000531759035 1006402403 /nfs/dbraw/zinc/40/24/03/1006402403.db2.gz CQIPRXXEQICHFD-RPBOFIJWSA-N 1 3 405.542 3.605 20 30 HHEDHO C[NH+](C)C1CCN(c2ccc(NC3CCN(Cc4ccc(C#N)cc4)CC3)nc2)CC1 ZINC000537487318 1012999067 /nfs/dbraw/zinc/99/90/67/1012999067.db2.gz VHBIDZKZSLXZAK-UHFFFAOYSA-N 1 3 418.589 3.560 20 30 HHEDHO C=CCN1CCC(NC(=O)[C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2c2cccc(C)c2)CC1 ZINC000555921833 1073960764 /nfs/dbraw/zinc/96/07/64/1073960764.db2.gz KOVKCUUADXWVDF-FTJBHMTQSA-N 1 3 417.597 3.977 20 30 HHEDHO C=CCN1CCC(NC(=O)[C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2cccc(C)c2)CC1 ZINC000555921833 1073960771 /nfs/dbraw/zinc/96/07/71/1073960771.db2.gz KOVKCUUADXWVDF-FTJBHMTQSA-N 1 3 417.597 3.977 20 30 HHEDHO N#Cc1ccccc1COc1cccc(C[NH2+]C2CCN(C[C@@H]3CCOC3)CC2)c1 ZINC000524237834 1013047291 /nfs/dbraw/zinc/04/72/91/1013047291.db2.gz DLZWWAAEXSWQCA-NRFANRHFSA-N 1 3 405.542 3.728 20 30 HHEDHO CN1CCC([NH+]2CCC(NCc3cccc(OCc4ccccc4C#N)c3)CC2)CC1 ZINC000237072672 970218098 /nfs/dbraw/zinc/21/80/98/970218098.db2.gz GDGWNCTYGRMYBD-UHFFFAOYSA-N 1 3 418.585 3.785 20 30 HHEDHO CC[C@H]1CCC[N@@H+](C(C)(C)CNC(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)C1 ZINC000477341204 998029299 /nfs/dbraw/zinc/02/92/99/998029299.db2.gz XHVOUFYLYOGMKZ-FQEVSTJZSA-N 1 3 413.610 3.532 20 30 HHEDHO CC[C@H]1CCC[N@H+](C(C)(C)CNC(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)C1 ZINC000477341204 998029309 /nfs/dbraw/zinc/02/93/09/998029309.db2.gz XHVOUFYLYOGMKZ-FQEVSTJZSA-N 1 3 413.610 3.532 20 30 HHEDHO N#Cc1ccc(Br)c(CN2CCC(CCC[NH+]3CCOCC3)CC2)c1 ZINC000492792628 1000144425 /nfs/dbraw/zinc/14/44/25/1000144425.db2.gz SSWZMHNLPWENRA-UHFFFAOYSA-N 1 3 406.368 3.645 20 30 HHEDHO C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N(C)CC1CCN(c2cc[nH+]cc2)CC1 ZINC000501081384 1004186744 /nfs/dbraw/zinc/18/67/44/1004186744.db2.gz PMWINGSUFFESBZ-INIZCTEOSA-N 1 3 411.937 3.782 20 30 HHEDHO CCN1CCN(c2ccccc2C[NH+]2CCC(Oc3cccc(C#N)c3)CC2)CC1 ZINC000510494496 1004613201 /nfs/dbraw/zinc/61/32/01/1004613201.db2.gz ZPPPRTBJUVUUFF-UHFFFAOYSA-N 1 3 404.558 3.744 20 30 HHEDHO C[C@H]1CN(CCC(C#N)(c2ccccc2)c2ccccc2)CC[C@H]1[NH+]1CCN(C)CC1 ZINC000444675066 986858097 /nfs/dbraw/zinc/85/80/97/986858097.db2.gz QPBOMEQHFOUQKH-JYFHCDHNSA-N 1 3 416.613 3.844 20 30 HHEDHO C[C@H]1CN(CCC(C#N)(c2ccccc2)c2ccccc2)CCN1C1CC[NH+](C)CC1 ZINC000444688533 986866837 /nfs/dbraw/zinc/86/68/37/986866837.db2.gz ZOIGLELKYYFIGP-QHCPKHFHSA-N 1 3 416.613 3.987 20 30 HHEDHO N#Cc1cccc(NC(=O)CCN2CC[C@@]3(C2)CCC[N@H+](Cc2ccccc2)C3)c1 ZINC000477043948 997679461 /nfs/dbraw/zinc/67/94/61/997679461.db2.gz ODJVVKBQMPUFMD-RUZDIDTESA-N 1 3 402.542 3.875 20 30 HHEDHO N#Cc1cccc(NC(=O)CCN2CC[C@@]3(C2)CCC[N@@H+](Cc2ccccc2)C3)c1 ZINC000477043948 997679464 /nfs/dbraw/zinc/67/94/64/997679464.db2.gz ODJVVKBQMPUFMD-RUZDIDTESA-N 1 3 402.542 3.875 20 30 HHEDHO N#Cc1ccc2c(c1)CCCC[C@H]2NCc1cccc(C[N@H+]2CCC[C@H](C(N)=O)C2)c1 ZINC000481934589 994806950 /nfs/dbraw/zinc/80/69/50/994806950.db2.gz VAWVLXQNJKXGBH-UKILVPOCSA-N 1 3 416.569 3.813 20 30 HHEDHO N#Cc1ccc2c(c1)CCCC[C@H]2NCc1cccc(C[N@@H+]2CCC[C@H](C(N)=O)C2)c1 ZINC000481934589 994806958 /nfs/dbraw/zinc/80/69/58/994806958.db2.gz VAWVLXQNJKXGBH-UKILVPOCSA-N 1 3 416.569 3.813 20 30 HHEDHO N#Cc1ccsc1NC(=O)CC[N@@H+]1CC[C@]2(C1)CCCN(Cc1ccccc1)C2 ZINC000475743152 996342248 /nfs/dbraw/zinc/34/22/48/996342248.db2.gz DXFZBVDTTBTDGO-QHCPKHFHSA-N 1 3 408.571 3.936 20 30 HHEDHO N#Cc1ccsc1NC(=O)CC[N@H+]1CC[C@]2(C1)CCCN(Cc1ccccc1)C2 ZINC000475743152 996342253 /nfs/dbraw/zinc/34/22/53/996342253.db2.gz DXFZBVDTTBTDGO-QHCPKHFHSA-N 1 3 408.571 3.936 20 30 HHEDHO C[C@@H](C(=O)N(CCC#N)c1ccccc1)N(C)CC1CCN(c2cc[nH+]cc2)CC1 ZINC000501081994 1004186629 /nfs/dbraw/zinc/18/66/29/1004186629.db2.gz QHGHJIQCCDOXBX-FQEVSTJZSA-N 1 3 405.546 3.565 20 30 HHEDHO N#Cc1cccc(COc2cccc(C[NH2+]C3CCN([C@H]4CCCC[C@@H]4O)CC3)c2)c1 ZINC000531759849 1006404655 /nfs/dbraw/zinc/40/46/55/1006404655.db2.gz UUEGPSJOOYXHNA-UIOOFZCWSA-N 1 3 419.569 3.995 20 30 HHEDHO CN(CCOc1ccc(C#N)cc1)[C@H]1CCC[N@H+](CCOc2ccc(C#N)cc2)CC1 ZINC000532825400 1007210224 /nfs/dbraw/zinc/21/02/24/1007210224.db2.gz NQVMTWAKIWBCLO-QHCPKHFHSA-N 1 3 418.541 3.674 20 30 HHEDHO CN(CCOc1ccc(C#N)cc1)[C@H]1CCC[N@@H+](CCOc2ccc(C#N)cc2)CC1 ZINC000532825400 1007210239 /nfs/dbraw/zinc/21/02/39/1007210239.db2.gz NQVMTWAKIWBCLO-QHCPKHFHSA-N 1 3 418.541 3.674 20 30 HHEDHO N#Cc1cccc(COc2cccc(C[NH2+]C3CCN(C[C@@H]4CCOC4)CC3)c2)c1 ZINC000303659742 971938463 /nfs/dbraw/zinc/93/84/63/971938463.db2.gz ATMMSTHCLSWPEE-QHCPKHFHSA-N 1 3 405.542 3.728 20 30 HHEDHO N#CCCn1cc(CNC2CC[NH+](Cc3ccccc3)CC2)c(-c2ccncc2)n1 ZINC000433299308 979223647 /nfs/dbraw/zinc/22/36/47/979223647.db2.gz BMTGVJYMCRVTKU-UHFFFAOYSA-N 1 3 400.530 3.613 20 30 HHEDHO C=CCN1CCC(Nc2cc(NC3CC[NH+](CC=C)CC3)cc(C#N)c2[N+](=O)[O-])CC1 ZINC000462827349 985750091 /nfs/dbraw/zinc/75/00/91/985750091.db2.gz WOWGAIRGIIVTNY-UHFFFAOYSA-N 1 3 424.549 3.591 20 30 HHEDHO C[NH+]1CCC(N2CCC(NC(=O)Nc3ccccc3C#Cc3ccccc3)CC2)CC1 ZINC000444862796 987019568 /nfs/dbraw/zinc/01/95/68/987019568.db2.gz VWUZKBRAZKMSRX-UHFFFAOYSA-N 1 3 416.569 3.767 20 30 HHEDHO N#Cc1ccc2c(c1)CCCC[C@H]2NCc1cccc(C[N@H+]2CCC[C@@H](C(N)=O)C2)c1 ZINC000481934583 994806895 /nfs/dbraw/zinc/80/68/95/994806895.db2.gz VAWVLXQNJKXGBH-ILBGXUMGSA-N 1 3 416.569 3.813 20 30 HHEDHO N#Cc1ccc2c(c1)CCCC[C@H]2NCc1cccc(C[N@@H+]2CCC[C@@H](C(N)=O)C2)c1 ZINC000481934583 994806910 /nfs/dbraw/zinc/80/69/10/994806910.db2.gz VAWVLXQNJKXGBH-ILBGXUMGSA-N 1 3 416.569 3.813 20 30 HHEDHO CCN1CCN(c2cccc(NC3CC[NH+](Cc4ccc(C#N)cc4)CC3)c2)CC1 ZINC000475091941 995916469 /nfs/dbraw/zinc/91/64/69/995916469.db2.gz KNUJEGVJXKQUCF-UHFFFAOYSA-N 1 3 403.574 3.777 20 30 HHEDHO C[C@@H]1CN(CCC2CC[NH+](Cc3cn(C)nc3-c3ccc(C#N)cc3)CC2)C[C@H](C)O1 ZINC000490561745 999977383 /nfs/dbraw/zinc/97/73/83/999977383.db2.gz DTTKVPVDEPHYTH-BGYRXZFFSA-N 1 3 421.589 3.670 20 30 HHEDHO C=C(C)C[NH+]1CCC(NC(=O)[C@]2(C(F)(F)F)CCN(Cc3ccccc3)C2)CC1 ZINC000517983954 1008086599 /nfs/dbraw/zinc/08/65/99/1008086599.db2.gz FMNBKXFBJWTRIX-NRFANRHFSA-N 1 3 409.496 3.598 20 30 HHEDHO C=CCN1CCC(Nc2cc(NC3CC[NH+](CC=C)CC3)c(C#N)cc2[N+](=O)[O-])CC1 ZINC000550388493 1009899361 /nfs/dbraw/zinc/89/93/61/1009899361.db2.gz UGROOCCOQNXBHG-UHFFFAOYSA-N 1 3 424.549 3.591 20 30 HHEDHO C[C@@H]1CN(CCC(C#N)(c2ccccc2)c2ccccc2)CC[C@H]1[NH+]1CCN(C)CC1 ZINC000444675069 986857364 /nfs/dbraw/zinc/85/73/64/986857364.db2.gz QPBOMEQHFOUQKH-ZEQKJWHPSA-N 1 3 416.613 3.844 20 30 HHEDHO Cn1cc(CNCc2ccc(OCC[NH+]3CCCC3)cc2)c(-c2ccc(C#N)cc2)n1 ZINC000478177882 998805097 /nfs/dbraw/zinc/80/50/97/998805097.db2.gz MYCSORRUZGGJHO-UHFFFAOYSA-N 1 3 415.541 3.723 20 30 HHEDHO C[C@H]1C[N@H+](Cc2cccc(OCc3cccc(C#N)c3)c2)CC[C@H]1N1CCN(C)CC1 ZINC000536665950 1011818090 /nfs/dbraw/zinc/81/80/90/1011818090.db2.gz CPNUSEDTJBONLK-HFZDXXHNSA-N 1 3 418.585 3.595 20 30 HHEDHO C[C@H]1C[N@@H+](Cc2cccc(OCc3cccc(C#N)c3)c2)CC[C@H]1N1CCN(C)CC1 ZINC000536665950 1011818104 /nfs/dbraw/zinc/81/81/04/1011818104.db2.gz CPNUSEDTJBONLK-HFZDXXHNSA-N 1 3 418.585 3.595 20 30 HHEDHO N#Cc1ccc(CNCc2ccccc2C[N@H+]2CCC[C@@H]2CO)c(C(F)(F)F)c1 ZINC000554970680 1073026125 /nfs/dbraw/zinc/02/61/25/1073026125.db2.gz BNDCGSWKIQFIRU-HXUWFJFHSA-N 1 3 403.448 3.824 20 30 HHEDHO N#Cc1ccc(CNCc2ccccc2C[N@@H+]2CCC[C@@H]2CO)c(C(F)(F)F)c1 ZINC000554970680 1073026146 /nfs/dbraw/zinc/02/61/46/1073026146.db2.gz BNDCGSWKIQFIRU-HXUWFJFHSA-N 1 3 403.448 3.824 20 30 HHEDHO C[C@H](C(=O)Nc1sc2c(c1C#N)CCC2)N(C)CC1CCN(c2cc[nH+]cc2)CC1 ZINC000501023275 1004127072 /nfs/dbraw/zinc/12/70/72/1004127072.db2.gz KEPSUGMTRPSEFD-MRXNPFEDSA-N 1 3 423.586 3.679 20 30 HHEDHO C(#CC[NH2+]C1(c2ccccc2)CCOCC1)CNC1(c2ccccc2)CCOCC1 ZINC000551700133 1010747452 /nfs/dbraw/zinc/74/74/52/1010747452.db2.gz XXCZKIREPYFHJK-UHFFFAOYSA-N 1 3 404.554 3.581 20 30 HHEDHO C=CCN1CCC(Nc2nc3ccccc3c(NC3CC[NH+](CC=C)CC3)n2)CC1 ZINC000301395845 970906880 /nfs/dbraw/zinc/90/68/80/970906880.db2.gz MAJVNKKNTDBGOJ-UHFFFAOYSA-N 1 3 406.578 3.754 20 30 HHEDHO CCCOc1ccccc1Oc1ncccc1CNC(=[NH2+])NC[C@H]1CCCN1CC ZINC000303872129 972413995 /nfs/dbraw/zinc/41/39/95/972413995.db2.gz BTTSODSGZKIHJL-LJQANCHMSA-N 1 3 411.550 3.551 20 30 HHEDHO CC(C)Oc1ccc(NC(=[NH2+])NCCCN2CCN(C)C[C@@H]2c2ccccc2)cc1 ZINC000303901529 972470836 /nfs/dbraw/zinc/47/08/36/972470836.db2.gz STMLVPMLQPEDDD-HSZRJFAPSA-N 1 3 409.578 3.579 20 30 HHEDHO N#Cc1ccc2c(c1)CCCC[C@@H]2NCc1cccc(C[N@H+]2CCC[C@@H](C(N)=O)C2)c1 ZINC000481934586 994807161 /nfs/dbraw/zinc/80/71/61/994807161.db2.gz VAWVLXQNJKXGBH-NOZRDPDXSA-N 1 3 416.569 3.813 20 30 HHEDHO N#Cc1ccc2c(c1)CCCC[C@@H]2NCc1cccc(C[N@@H+]2CCC[C@@H](C(N)=O)C2)c1 ZINC000481934586 994807169 /nfs/dbraw/zinc/80/71/69/994807169.db2.gz VAWVLXQNJKXGBH-NOZRDPDXSA-N 1 3 416.569 3.813 20 30 HHEDHO C[C@@H]1CN(CCC2CC[NH+](Cc3cn(C)nc3-c3ccc(C#N)cc3)CC2)C[C@@H](C)O1 ZINC000490562242 999977477 /nfs/dbraw/zinc/97/74/77/999977477.db2.gz DTTKVPVDEPHYTH-WOJBJXKFSA-N 1 3 421.589 3.670 20 30 HHEDHO CN1CCN(Cc2ccc(C[NH2+]C3CCC(C#N)(c4ccccc4)CC3)cc2)CC1 ZINC000507631497 1002234643 /nfs/dbraw/zinc/23/46/43/1002234643.db2.gz ZLIYBRATKOPVIT-UHFFFAOYSA-N 1 3 402.586 3.928 20 30 HHEDHO N#Cc1ccc(CN2CCC(Nc3ccccc3C[NH+]3CCC(CO)CC3)CC2)cc1 ZINC000540972927 1011608659 /nfs/dbraw/zinc/60/86/59/1011608659.db2.gz HQTLDXDRJPVHSB-UHFFFAOYSA-N 1 3 418.585 3.839 20 30 HHEDHO CN1CCC([NH+]2CCC(NCc3cccc(OCc4cccc(C#N)c4)c3)CC2)CC1 ZINC000051189655 964488122 /nfs/dbraw/zinc/48/81/22/964488122.db2.gz SPLVKBSJTZBJIQ-UHFFFAOYSA-N 1 3 418.585 3.785 20 30 HHEDHO N#Cc1ccc(NC(=O)CCN2CC[C@@]3(C2)CCC[N@H+](Cc2ccccc2)C3)cc1 ZINC000477066083 997712091 /nfs/dbraw/zinc/71/20/91/997712091.db2.gz JUNXXHNUQDMKCP-RUZDIDTESA-N 1 3 402.542 3.875 20 30 HHEDHO N#Cc1ccc(NC(=O)CCN2CC[C@@]3(C2)CCC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000477066083 997712096 /nfs/dbraw/zinc/71/20/96/997712096.db2.gz JUNXXHNUQDMKCP-RUZDIDTESA-N 1 3 402.542 3.875 20 30 HHEDHO N#Cc1ccccc1NC(=O)CCN1CC[C@]2(C1)CCC[N@H+](Cc1ccccc1)C2 ZINC000477075334 997726000 /nfs/dbraw/zinc/72/60/00/997726000.db2.gz ZVPJIUBNAYDORY-VWLOTQADSA-N 1 3 402.542 3.875 20 30 HHEDHO N#Cc1ccccc1NC(=O)CCN1CC[C@]2(C1)CCC[N@@H+](Cc1ccccc1)C2 ZINC000477075334 997726012 /nfs/dbraw/zinc/72/60/12/997726012.db2.gz ZVPJIUBNAYDORY-VWLOTQADSA-N 1 3 402.542 3.875 20 30 HHEDHO Cn1cc(C[NH2+]CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C#N ZINC000480634285 999846841 /nfs/dbraw/zinc/84/68/41/999846841.db2.gz IPHZLHBYKPGKMX-UHFFFAOYSA-N 1 3 419.495 3.608 20 30 HHEDHO N#Cc1ccc(CN2CCC(Nc3cccc(C[NH+]4CCC(CO)CC4)c3)CC2)cc1 ZINC000540749724 1011402853 /nfs/dbraw/zinc/40/28/53/1011402853.db2.gz NHIHEMDKIAXVPJ-UHFFFAOYSA-N 1 3 418.585 3.839 20 30 HHEDHO