smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2C(=O)C[N@H+](Cc3ccc(NC(C)=O)cc3)CC23CCCC3)cc1 ZINC000014978134 558689914 /nfs/dbraw/zinc/68/99/14/558689914.db2.gz ZPBUGFSSXXAKFK-UHFFFAOYSA-N 1 2 407.514 3.815 10 0 HHAELO COc1ccc(N2C(=O)C[N@@H+](Cc3ccc(NC(C)=O)cc3)CC23CCCC3)cc1 ZINC000014978134 558689918 /nfs/dbraw/zinc/68/99/18/558689918.db2.gz ZPBUGFSSXXAKFK-UHFFFAOYSA-N 1 2 407.514 3.815 10 0 HHAELO O=C(C[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)NCc1cnc2ccccn12 ZINC000014989888 962619299 /nfs/dbraw/zinc/61/92/99/962619299.db2.gz SVISKNFSYUEWSB-HSZRJFAPSA-N 1 2 412.493 3.586 10 0 HHAELO O=C(C[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)NCc1cnc2ccccn12 ZINC000014989888 962619314 /nfs/dbraw/zinc/61/93/14/962619314.db2.gz SVISKNFSYUEWSB-HSZRJFAPSA-N 1 2 412.493 3.586 10 0 HHAELO COc1ccc(C(=O)c2ccc(N3CC[NH+](C)CC3)c(F)c2)cc1Br ZINC000002873424 132258820 /nfs/dbraw/zinc/25/88/20/132258820.db2.gz SMOPPMKUFTWJOR-UHFFFAOYSA-N 1 2 407.283 3.580 10 0 HHAELO Cc1nn(C)cc1CN(C)C(=O)c1c(C)oc2c1C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000065291984 558846811 /nfs/dbraw/zinc/84/68/11/558846811.db2.gz SGVVWVYENXOGSJ-UHFFFAOYSA-N 1 2 410.493 3.600 10 0 HHAELO Cc1nn(C)cc1CN(C)C(=O)c1c(C)oc2c1C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000065291984 558846812 /nfs/dbraw/zinc/84/68/12/558846812.db2.gz SGVVWVYENXOGSJ-UHFFFAOYSA-N 1 2 410.493 3.600 10 0 HHAELO COc1cc2[nH]c(=S)n(C3CC[NH+](Cc4ccccc4)CC3)c(=O)c2cc1OC ZINC000002974301 568832326 /nfs/dbraw/zinc/83/23/26/568832326.db2.gz SQGRYXAOZNBXFI-UHFFFAOYSA-N 1 2 411.527 3.913 10 0 HHAELO CCCNC(=O)NC[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccccc1F ZINC000035804742 569060529 /nfs/dbraw/zinc/06/05/29/569060529.db2.gz FYQLUBJOVUHBPO-FQEVSTJZSA-N 1 2 415.509 3.652 10 0 HHAELO CCCNC(=O)NC[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccccc1F ZINC000035804742 569060530 /nfs/dbraw/zinc/06/05/30/569060530.db2.gz FYQLUBJOVUHBPO-FQEVSTJZSA-N 1 2 415.509 3.652 10 0 HHAELO O=c1cc(C[N@H+]2CCCC[C@@H]2c2nnc(-c3ccccc3F)o2)nc2ccccn12 ZINC000328606709 569418521 /nfs/dbraw/zinc/41/85/21/569418521.db2.gz SMQRKZJBNQJNCX-GOSISDBHSA-N 1 2 405.433 3.611 10 0 HHAELO O=c1cc(C[N@@H+]2CCCC[C@@H]2c2nnc(-c3ccccc3F)o2)nc2ccccn12 ZINC000328606709 569418523 /nfs/dbraw/zinc/41/85/23/569418523.db2.gz SMQRKZJBNQJNCX-GOSISDBHSA-N 1 2 405.433 3.611 10 0 HHAELO Cc1cc(Nc2cc(C)[nH+]c(N3CCC[C@H]3c3cc(-c4ccccn4)no3)n2)n[nH]1 ZINC000072317128 525304170 /nfs/dbraw/zinc/30/41/70/525304170.db2.gz KHGNDLZELXNRQC-KRWDZBQOSA-N 1 2 402.462 3.952 10 0 HHAELO COc1ccc(CN(CC[NH+]2CCOCC2)C(=S)Nc2ccccc2Cl)cc1 ZINC000020248569 558351582 /nfs/dbraw/zinc/35/15/82/558351582.db2.gz ZLIZYXVXCJCEFP-UHFFFAOYSA-N 1 2 419.978 3.880 10 0 HHAELO O=C(C[N@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1)NCCCOc1cccnc1 ZINC000039485620 571132507 /nfs/dbraw/zinc/13/25/07/571132507.db2.gz GZJVSVUNLWLUDP-QFIPXVFZSA-N 1 2 423.538 3.664 10 0 HHAELO O=C(C[N@@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1)NCCCOc1cccnc1 ZINC000039485620 571132508 /nfs/dbraw/zinc/13/25/08/571132508.db2.gz GZJVSVUNLWLUDP-QFIPXVFZSA-N 1 2 423.538 3.664 10 0 HHAELO COc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2ccco2)cc1Cl ZINC000020258698 524663101 /nfs/dbraw/zinc/66/31/01/524663101.db2.gz ZBRSOIIILUIHKL-UHFFFAOYSA-N 1 2 423.966 3.863 10 0 HHAELO COc1ccc(CN(CC[NH+]2CCOCC2)C(=S)Nc2ccc(C)c(C)c2)cc1 ZINC000020394775 558359597 /nfs/dbraw/zinc/35/95/97/558359597.db2.gz VVABXBIUADYTKR-UHFFFAOYSA-N 1 2 413.587 3.843 10 0 HHAELO O=C1C=Cc2ccccc2[C@H]2CCNC(=O)C[C@H](c3ccccc3)[NH2+]CCCCN12 ZINC000004098799 560196163 /nfs/dbraw/zinc/19/61/63/560196163.db2.gz DKCWAFAXQGAJSD-DHIUTWEWSA-N 1 2 403.526 3.604 10 0 in-vitro HHAELO CC[NH+](CC)c1ccc(NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c(C)c1 ZINC000020491846 568614747 /nfs/dbraw/zinc/61/47/47/568614747.db2.gz BDPVCKVFBJUWOB-UHFFFAOYSA-N 1 2 423.922 3.626 10 0 HHAELO O=C(C[C@H](CCc1ccccc1)c1c[nH]c2ccccc21)NCC[NH+]1CCOCC1 ZINC000096275514 568714531 /nfs/dbraw/zinc/71/45/31/568714531.db2.gz FLEXUNLNCIYZGH-NRFANRHFSA-N 1 2 405.542 3.723 10 0 HHAELO Brc1cccc(-c2nc3ccccc3c(NCC[NH+]3CCOCC3)n2)c1 ZINC000035805821 569060615 /nfs/dbraw/zinc/06/06/15/569060615.db2.gz ISVREPDZLKPNDV-UHFFFAOYSA-N 1 2 413.319 3.803 10 0 HHAELO Cc1ccc(C[N@H+](Cc2nc(C(=O)N3CCOCC3)co2)Cc2ccccc2)c(C)c1 ZINC000036082912 569087318 /nfs/dbraw/zinc/08/73/18/569087318.db2.gz HVUMGWOXLNBMJO-UHFFFAOYSA-N 1 2 419.525 3.966 10 0 HHAELO Cc1ccc(C[N@@H+](Cc2nc(C(=O)N3CCOCC3)co2)Cc2ccccc2)c(C)c1 ZINC000036082912 569087320 /nfs/dbraw/zinc/08/73/20/569087320.db2.gz HVUMGWOXLNBMJO-UHFFFAOYSA-N 1 2 419.525 3.966 10 0 HHAELO COc1ccc(C(=O)Nc2ccc3[nH+]c(N4CCOCC4)cc(C)c3c2)c(OC)c1 ZINC000003649718 132267653 /nfs/dbraw/zinc/26/76/53/132267653.db2.gz VGMASOSECIFENZ-UHFFFAOYSA-N 1 2 407.470 3.649 10 0 HHAELO CCN(CC)c1ncnc2sc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c(C)c21 ZINC000020757558 560871350 /nfs/dbraw/zinc/87/13/50/560871350.db2.gz GBUFTNYQWIIGTM-UHFFFAOYSA-N 1 2 423.586 3.804 10 0 HHAELO CCN1CC[NH+]([C@@H](c2ccccc2)c2c(O)cc(C)n(Cc3ccccc3)c2=O)CC1 ZINC000038545792 559257455 /nfs/dbraw/zinc/25/74/55/559257455.db2.gz ZVAZEZCRNFJFOS-VWLOTQADSA-N 1 2 417.553 3.638 10 0 HHAELO CCN1CC[NH+]([C@H](c2ccccc2)c2c(O)cc(C)n(Cc3ccccc3)c2=O)CC1 ZINC000038545793 559257464 /nfs/dbraw/zinc/25/74/64/559257464.db2.gz ZVAZEZCRNFJFOS-RUZDIDTESA-N 1 2 417.553 3.638 10 0 HHAELO O=C(C[C@@H](CCc1ccccc1)c1c[nH]c2ccccc21)NCC[NH+]1CCOCC1 ZINC000096275515 568714467 /nfs/dbraw/zinc/71/44/67/568714467.db2.gz FLEXUNLNCIYZGH-OAQYLSRUSA-N 1 2 405.542 3.723 10 0 HHAELO Cc1nc(N2CCN(C(=O)c3cccs3)CC2)c(Cc2ccc(F)cc2)c(C)[nH+]1 ZINC000006801196 132317387 /nfs/dbraw/zinc/31/73/87/132317387.db2.gz ZCHINKKFOVXZRU-UHFFFAOYSA-N 1 2 410.518 3.847 10 0 HHAELO CC(C)(C)[C@@H](Cn1cc[nH+]c1)NC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1 ZINC000058438402 558927069 /nfs/dbraw/zinc/92/70/69/558927069.db2.gz PBCVVSJRKWFDEI-MRXNPFEDSA-N 1 2 412.519 3.828 10 0 HHAELO O=C1C=Cc2ccccc2[C@@H]2CCNC(=O)C[C@@H](c3ccccc3)[NH2+]CCCCN12 ZINC000004098800 560196139 /nfs/dbraw/zinc/19/61/39/560196139.db2.gz DKCWAFAXQGAJSD-GOTSBHOMSA-N 1 2 403.526 3.604 10 0 in-vitro HHAELO O=C(C[N@H+]1Cc2ccccc2O[C@@H](c2ccsc2)C1)NCCCOc1cccnc1 ZINC000039485619 571132358 /nfs/dbraw/zinc/13/23/58/571132358.db2.gz GZJVSVUNLWLUDP-JOCHJYFZSA-N 1 2 423.538 3.664 10 0 HHAELO O=C(C[N@@H+]1Cc2ccccc2O[C@@H](c2ccsc2)C1)NCCCOc1cccnc1 ZINC000039485619 571132361 /nfs/dbraw/zinc/13/23/61/571132361.db2.gz GZJVSVUNLWLUDP-JOCHJYFZSA-N 1 2 423.538 3.664 10 0 HHAELO COC1(c2nc(-c3ccccn3)no2)CC[NH+](Cc2ccc(Br)o2)CC1 ZINC000225839695 568782913 /nfs/dbraw/zinc/78/29/13/568782913.db2.gz VCNQYLOGNPTYEG-UHFFFAOYSA-N 1 2 419.279 3.625 10 0 HHAELO CCCNC(=O)NC[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccccc1F ZINC000035804741 569060570 /nfs/dbraw/zinc/06/05/70/569060570.db2.gz FYQLUBJOVUHBPO-HXUWFJFHSA-N 1 2 415.509 3.652 10 0 HHAELO CCCNC(=O)NC[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccccc1F ZINC000035804741 569060571 /nfs/dbraw/zinc/06/05/71/569060571.db2.gz FYQLUBJOVUHBPO-HXUWFJFHSA-N 1 2 415.509 3.652 10 0 HHAELO Fc1ccccc1C[N@@H+]1CCc2nc(N3CCN(c4ccccc4)CC3)ncc2C1 ZINC000015779496 571264140 /nfs/dbraw/zinc/26/41/40/571264140.db2.gz BZJREITZIXNNKB-UHFFFAOYSA-N 1 2 403.505 3.501 10 0 HHAELO Fc1ccccc1C[N@H+]1CCc2nc(N3CCN(c4ccccc4)CC3)ncc2C1 ZINC000015779496 571264141 /nfs/dbraw/zinc/26/41/41/571264141.db2.gz BZJREITZIXNNKB-UHFFFAOYSA-N 1 2 403.505 3.501 10 0 HHAELO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)N(C)C)CC2)c1Cc1ccccc1F ZINC000096316809 568726024 /nfs/dbraw/zinc/72/60/24/568726024.db2.gz GMLJMCPTKAFCFN-UHFFFAOYSA-N 1 2 413.541 3.696 10 0 HHAELO CC[C@@H](C)CNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000036310555 569131749 /nfs/dbraw/zinc/13/17/49/569131749.db2.gz INNSGMACYVHLIC-DYESRHJHSA-N 1 2 418.557 3.696 10 0 HHAELO O=C(CC[C@@H]1CCCN(c2cc(NC3CC3)[nH+]cn2)C1)NCc1cc(F)cc(F)c1 ZINC000065245206 569204856 /nfs/dbraw/zinc/20/48/56/569204856.db2.gz KOIYDKYQIZEKCG-HNNXBMFYSA-N 1 2 415.488 3.642 10 0 HHAELO O=C(CC[C@@H]1CCCN(c2cc(NC3CC3)nc[nH+]2)C1)NCc1cc(F)cc(F)c1 ZINC000065245206 569204858 /nfs/dbraw/zinc/20/48/58/569204858.db2.gz KOIYDKYQIZEKCG-HNNXBMFYSA-N 1 2 415.488 3.642 10 0 HHAELO O=C1C=Cc2ccccc2[C@H]2CCNC(=O)C[C@@H](c3ccccc3)[NH2+]CCCCN12 ZINC000004098798 560196129 /nfs/dbraw/zinc/19/61/29/560196129.db2.gz DKCWAFAXQGAJSD-XZOQPEGZSA-N 1 2 403.526 3.604 10 0 in-vitro HHAELO CC[C@H](C)CNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000036310558 569131792 /nfs/dbraw/zinc/13/17/92/569131792.db2.gz INNSGMACYVHLIC-UWJYYQICSA-N 1 2 418.557 3.696 10 0 HHAELO CC(=O)N1CCN(c2nc(C[N@@H+](C)[C@H](C)c3cccs3)nc3ccccc32)CC1 ZINC000012160127 132355428 /nfs/dbraw/zinc/35/54/28/132355428.db2.gz KDOWNWVXOQYHNN-MRXNPFEDSA-N 1 2 409.559 3.553 10 0 HHAELO CC(=O)N1CCN(c2nc(C[N@H+](C)[C@H](C)c3cccs3)nc3ccccc32)CC1 ZINC000012160127 132355429 /nfs/dbraw/zinc/35/54/29/132355429.db2.gz KDOWNWVXOQYHNN-MRXNPFEDSA-N 1 2 409.559 3.553 10 0 HHAELO COc1cc2c(cc1OC)[C@H](CNC(=O)C(C)C)[N@H+](Cc1ccccc1F)CC2 ZINC000034855690 557477206 /nfs/dbraw/zinc/47/72/06/557477206.db2.gz ITFYQOAPFNWQMX-FQEVSTJZSA-N 1 2 400.494 3.715 10 0 HHAELO COc1cc2c(cc1OC)[C@H](CNC(=O)C(C)C)[N@@H+](Cc1ccccc1F)CC2 ZINC000034855690 557477210 /nfs/dbraw/zinc/47/72/10/557477210.db2.gz ITFYQOAPFNWQMX-FQEVSTJZSA-N 1 2 400.494 3.715 10 0 HHAELO CC(C)(C)[C@H](Cn1cc[nH+]c1)NC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1 ZINC000058438404 558927140 /nfs/dbraw/zinc/92/71/40/558927140.db2.gz PBCVVSJRKWFDEI-INIZCTEOSA-N 1 2 412.519 3.828 10 0 HHAELO CCOC(=O)c1nn(C)c2c1C[N@H+](Cc1ccc(N(C)c3ccccc3)cc1)CC2 ZINC000014535307 559167656 /nfs/dbraw/zinc/16/76/56/559167656.db2.gz SDVKTUNRLQNPIC-UHFFFAOYSA-N 1 2 404.514 3.923 10 0 HHAELO CCOC(=O)c1nn(C)c2c1C[N@@H+](Cc1ccc(N(C)c3ccccc3)cc1)CC2 ZINC000014535307 559167657 /nfs/dbraw/zinc/16/76/57/559167657.db2.gz SDVKTUNRLQNPIC-UHFFFAOYSA-N 1 2 404.514 3.923 10 0 HHAELO CC(=O)N1CCN(c2nc(C[N@@H+](C)[C@@H](C)c3cccs3)nc3ccccc32)CC1 ZINC000012160134 132355413 /nfs/dbraw/zinc/35/54/13/132355413.db2.gz KDOWNWVXOQYHNN-INIZCTEOSA-N 1 2 409.559 3.553 10 0 HHAELO CC(=O)N1CCN(c2nc(C[N@H+](C)[C@@H](C)c3cccs3)nc3ccccc32)CC1 ZINC000012160134 132355415 /nfs/dbraw/zinc/35/54/15/132355415.db2.gz KDOWNWVXOQYHNN-INIZCTEOSA-N 1 2 409.559 3.553 10 0 HHAELO O=C1C=Cc2ccccc2[C@@H]2CCNC(=O)C[C@H](c3ccccc3)[NH2+]CCCCN12 ZINC000004098801 560196110 /nfs/dbraw/zinc/19/61/10/560196110.db2.gz DKCWAFAXQGAJSD-PKTZIBPZSA-N 1 2 403.526 3.604 10 0 in-vitro HHAELO NC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCC[N@H+](Cc2nnc(C3CCC3)o2)C1 ZINC000328604044 569417153 /nfs/dbraw/zinc/41/71/53/569417153.db2.gz IFEGOSZKBGINBJ-INIZCTEOSA-N 1 2 406.490 3.786 10 0 HHAELO NC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCC[N@@H+](Cc2nnc(C3CCC3)o2)C1 ZINC000328604044 569417154 /nfs/dbraw/zinc/41/71/54/569417154.db2.gz IFEGOSZKBGINBJ-INIZCTEOSA-N 1 2 406.490 3.786 10 0 HHAELO COc1ccc(CN(CC[NH+]2CCOCC2)C(=S)Nc2cc(C)ccc2C)cc1 ZINC000020357214 558357685 /nfs/dbraw/zinc/35/76/85/558357685.db2.gz VCFRMVAVNWNOEI-UHFFFAOYSA-N 1 2 413.587 3.843 10 0 HHAELO O=C(C[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1)NCc1cnc2ccccn12 ZINC000014989886 962619648 /nfs/dbraw/zinc/61/96/48/962619648.db2.gz SVISKNFSYUEWSB-QHCPKHFHSA-N 1 2 412.493 3.586 10 0 HHAELO O=C(C[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1)NCc1cnc2ccccn12 ZINC000014989886 962619652 /nfs/dbraw/zinc/61/96/52/962619652.db2.gz SVISKNFSYUEWSB-QHCPKHFHSA-N 1 2 412.493 3.586 10 0 HHAELO Cc1ccnc(S[C@@H]2C[C@@H](C(=O)N(C)C)[N@@H+](C/C(Cl)=C/c3ccccc3)C2)n1 ZINC000064045254 558961781 /nfs/dbraw/zinc/96/17/81/558961781.db2.gz AFZOQDXMZDMIFD-JAHOTQIWSA-N 1 2 416.978 3.688 10 0 HHAELO Cc1ccnc(S[C@@H]2C[C@@H](C(=O)N(C)C)[N@H+](C/C(Cl)=C/c3ccccc3)C2)n1 ZINC000064045254 558961782 /nfs/dbraw/zinc/96/17/82/558961782.db2.gz AFZOQDXMZDMIFD-JAHOTQIWSA-N 1 2 416.978 3.688 10 0 HHAELO CC(=O)N(C)Cc1nn(-c2ccc(F)cc2)c2c1C[N@H+](Cc1ccccc1F)CC2 ZINC000037377932 569289458 /nfs/dbraw/zinc/28/94/58/569289458.db2.gz NLCPZQUFTFJSHB-UHFFFAOYSA-N 1 2 410.468 3.687 10 0 HHAELO CC(=O)N(C)Cc1nn(-c2ccc(F)cc2)c2c1C[N@@H+](Cc1ccccc1F)CC2 ZINC000037377932 569289460 /nfs/dbraw/zinc/28/94/60/569289460.db2.gz NLCPZQUFTFJSHB-UHFFFAOYSA-N 1 2 410.468 3.687 10 0 HHAELO NC(=O)c1cn(-c2ccccc2)nc1[C@@H]1CCC[N@H+](Cc2nnc(C3CCC3)o2)C1 ZINC000328604047 569417128 /nfs/dbraw/zinc/41/71/28/569417128.db2.gz IFEGOSZKBGINBJ-MRXNPFEDSA-N 1 2 406.490 3.786 10 0 HHAELO NC(=O)c1cn(-c2ccccc2)nc1[C@@H]1CCC[N@@H+](Cc2nnc(C3CCC3)o2)C1 ZINC000328604047 569417130 /nfs/dbraw/zinc/41/71/30/569417130.db2.gz IFEGOSZKBGINBJ-MRXNPFEDSA-N 1 2 406.490 3.786 10 0 HHAELO CC1CCN(c2nc(Nc3ccc4c(c3)OCO4)nc(N3CCC(C)CC3)[nH+]2)CC1 ZINC000001476148 132247034 /nfs/dbraw/zinc/24/70/34/132247034.db2.gz TVCBDVWKLILJEF-UHFFFAOYSA-N 1 2 410.522 3.817 10 0 HHAELO NC(=O)c1c[nH]nc1[C@@H]1CCC[N@H+](Cc2csc(COc3ccc(F)cc3)n2)C1 ZINC000328603549 569417068 /nfs/dbraw/zinc/41/70/68/569417068.db2.gz GLNJVMQOLASUJI-CYBMUJFWSA-N 1 2 415.494 3.847 10 0 HHAELO NC(=O)c1c[nH]nc1[C@@H]1CCC[N@@H+](Cc2csc(COc3ccc(F)cc3)n2)C1 ZINC000328603549 569417069 /nfs/dbraw/zinc/41/70/69/569417069.db2.gz GLNJVMQOLASUJI-CYBMUJFWSA-N 1 2 415.494 3.847 10 0 HHAELO CC[N@H+](CCCNC(=O)c1cc2c(c3ccccc3[nH]c2=O)n1C)c1ccccc1 ZINC000006746165 569108263 /nfs/dbraw/zinc/10/82/63/569108263.db2.gz IDMYEJIHOQQXOC-UHFFFAOYSA-N 1 2 402.498 3.666 10 0 HHAELO CC[N@@H+](CCCNC(=O)c1cc2c(c3ccccc3[nH]c2=O)n1C)c1ccccc1 ZINC000006746165 569108265 /nfs/dbraw/zinc/10/82/65/569108265.db2.gz IDMYEJIHOQQXOC-UHFFFAOYSA-N 1 2 402.498 3.666 10 0 HHAELO O=C(CC[C@H]1CCCN(c2cc(NC3CC3)[nH+]cn2)C1)NCc1cc(F)cc(F)c1 ZINC000065245207 569205002 /nfs/dbraw/zinc/20/50/02/569205002.db2.gz KOIYDKYQIZEKCG-OAHLLOKOSA-N 1 2 415.488 3.642 10 0 HHAELO O=C(CC[C@H]1CCCN(c2cc(NC3CC3)nc[nH+]2)C1)NCc1cc(F)cc(F)c1 ZINC000065245207 569205003 /nfs/dbraw/zinc/20/50/03/569205003.db2.gz KOIYDKYQIZEKCG-OAHLLOKOSA-N 1 2 415.488 3.642 10 0 HHAELO C/C(=C\c1ccco1)C[N@@H+]1CCc2c(c(C(=O)N(C)C)nn2CCC(F)(F)F)C1 ZINC000014744070 962566893 /nfs/dbraw/zinc/56/68/93/962566893.db2.gz LJMIXFCEBPIJNK-SDNWHVSQSA-N 1 2 410.440 3.592 10 0 HHAELO C/C(=C\c1ccco1)C[N@H+]1CCc2c(c(C(=O)N(C)C)nn2CCC(F)(F)F)C1 ZINC000014744070 962566907 /nfs/dbraw/zinc/56/69/07/962566907.db2.gz LJMIXFCEBPIJNK-SDNWHVSQSA-N 1 2 410.440 3.592 10 0 HHAELO COc1cc2c(cc1OC)[C@@H](CNC(=O)C(C)C)[N@H+](Cc1ccccc1F)CC2 ZINC000034855689 557477228 /nfs/dbraw/zinc/47/72/28/557477228.db2.gz ITFYQOAPFNWQMX-HXUWFJFHSA-N 1 2 400.494 3.715 10 0 HHAELO COc1cc2c(cc1OC)[C@@H](CNC(=O)C(C)C)[N@@H+](Cc1ccccc1F)CC2 ZINC000034855689 557477230 /nfs/dbraw/zinc/47/72/30/557477230.db2.gz ITFYQOAPFNWQMX-HXUWFJFHSA-N 1 2 400.494 3.715 10 0 HHAELO CC[C@H](C)CNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000036310556 569131810 /nfs/dbraw/zinc/13/18/10/569131810.db2.gz INNSGMACYVHLIC-LAUBAEHRSA-N 1 2 418.557 3.696 10 0 HHAELO CC[C@@H](C)CNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000036310557 569131798 /nfs/dbraw/zinc/13/17/98/569131798.db2.gz INNSGMACYVHLIC-UTKZUKDTSA-N 1 2 418.557 3.696 10 0 HHAELO COc1ccc(NC(=O)C2CCN(c3ccc(-n4cccc4)c[nH+]3)CC2)c(OC)c1 ZINC000033106175 571309064 /nfs/dbraw/zinc/30/90/64/571309064.db2.gz KTRNNAMMNQQIHT-UHFFFAOYSA-N 1 2 406.486 3.745 10 0 HHAELO O=C(c1ccc(-c2ccco2)cc1)N1CCOc2ccc(C[NH+]3CCOCC3)cc2C1 ZINC000020777947 963395235 /nfs/dbraw/zinc/39/52/35/963395235.db2.gz YQNCSPFVXNFWPO-UHFFFAOYSA-N 1 2 418.493 3.814 10 0 HHAELO NC(=O)c1c[nH]nc1[C@H]1CCC[N@H+](Cc2csc(COc3ccc(F)cc3)n2)C1 ZINC000328603550 569417087 /nfs/dbraw/zinc/41/70/87/569417087.db2.gz GLNJVMQOLASUJI-ZDUSSCGKSA-N 1 2 415.494 3.847 10 0 HHAELO NC(=O)c1c[nH]nc1[C@H]1CCC[N@@H+](Cc2csc(COc3ccc(F)cc3)n2)C1 ZINC000328603550 569417088 /nfs/dbraw/zinc/41/70/88/569417088.db2.gz GLNJVMQOLASUJI-ZDUSSCGKSA-N 1 2 415.494 3.847 10 0 HHAELO O=c1cc(C[N@H+]2CCCC[C@H]2c2nnc(-c3ccccc3F)o2)nc2ccccn12 ZINC000328606710 569418550 /nfs/dbraw/zinc/41/85/50/569418550.db2.gz SMQRKZJBNQJNCX-SFHVURJKSA-N 1 2 405.433 3.611 10 0 HHAELO O=c1cc(C[N@@H+]2CCCC[C@H]2c2nnc(-c3ccccc3F)o2)nc2ccccn12 ZINC000328606710 569418552 /nfs/dbraw/zinc/41/85/52/569418552.db2.gz SMQRKZJBNQJNCX-SFHVURJKSA-N 1 2 405.433 3.611 10 0 HHAELO