smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](c1nnc(Sc2c(C#N)c(=O)n(C)c(=O)n2C)n1CCN1CCOCC1)[NH+](C)C ZINC000014287940 1067968333 /nfs/dbraw/zinc/96/83/33/1067968333.db2.gz IQIQEWZSEUFUPO-OAHLLOKOSA-N 1 2 462.580 0.043 20 30 JCEDLO CC[C@@H](c1nnc(Sc2c(C#N)c(=O)n(C)c(=O)n2C)n1CCN1CCOCC1)[NH+](C)C ZINC000014287941 1067807294 /nfs/dbraw/zinc/80/72/94/1067807294.db2.gz IQIQEWZSEUFUPO-HNNXBMFYSA-N 1 2 462.580 0.043 20 30 JCEDLO Cn1c(=O)c(C#N)c(Sc2nnc(-c3ccc(F)cc3)n2CC[NH+]2CCOCC2)n(C)c1=O ZINC000014288271 1067968536 /nfs/dbraw/zinc/96/85/36/1067968536.db2.gz OUIGCVQQGSBNNQ-UHFFFAOYSA-N 1 2 471.518 0.837 20 30 JCEDLO CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)c1 ZINC000017843691 1069457553 /nfs/dbraw/zinc/45/75/53/1069457553.db2.gz ANJOTRJRTWOQFV-UHFFFAOYSA-N 1 2 469.567 0.883 20 30 JCEDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 ZINC000021133361 1069766667 /nfs/dbraw/zinc/76/66/67/1069766667.db2.gz JSGPWRMYVNRBGA-UHFFFAOYSA-N 1 2 454.516 0.518 20 30 JCEDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)CC1 ZINC000021628092 1069815202 /nfs/dbraw/zinc/81/52/02/1069815202.db2.gz CVNJWXYYEHCETM-QHCPKHFHSA-N 1 2 473.497 0.351 20 30 JCEDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)CC1 ZINC000021628097 1069815669 /nfs/dbraw/zinc/81/56/69/1069815669.db2.gz CVNJWXYYEHCETM-HSZRJFAPSA-N 1 2 473.497 0.351 20 30 JCEDLO Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)CC1 ZINC000022811815 1069883970 /nfs/dbraw/zinc/88/39/70/1069883970.db2.gz CCTGIFBZMIURPI-UHFFFAOYSA-N 1 2 486.598 0.814 20 30 JCEDLO C=CCNC(=O)CN1CCN(CC(=O)N2CC[NH+](Cc3cc(OC)c(OC)cc3C)CC2)CC1 ZINC000023266195 1069886653 /nfs/dbraw/zinc/88/66/53/1069886653.db2.gz KPLUPCVDVMPLIZ-UHFFFAOYSA-N 1 2 473.618 0.576 20 30 JCEDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1 ZINC000023463100 1067683548 /nfs/dbraw/zinc/68/35/48/1067683548.db2.gz WWPSOZCZHUJWHV-UHFFFAOYSA-N 1 2 494.581 0.984 20 30 JCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH+]2CCN(c3ccc(O)cc3)CC2)CC1 ZINC000023696334 1067738990 /nfs/dbraw/zinc/73/89/90/1067738990.db2.gz LHOFIIGWCLRUGM-UHFFFAOYSA-N 1 2 469.567 0.919 20 30 JCEDLO C=CCn1c(=O)n(CC=C)c(=O)n(C[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1=O ZINC000023853959 1067770277 /nfs/dbraw/zinc/77/02/77/1067770277.db2.gz QXFAWDCEBSQXCP-UHFFFAOYSA-N 1 2 469.498 0.581 20 30 JCEDLO C=CCc1cc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc(OC)c1OC ZINC000024698271 1068043885 /nfs/dbraw/zinc/04/38/85/1068043885.db2.gz LHZXZBVKWIXKQC-UHFFFAOYSA-N 1 2 452.577 0.682 20 30 JCEDLO CN(CC(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000025937604 1069707765 /nfs/dbraw/zinc/70/77/65/1069707765.db2.gz IPUWVWYUBOTPNI-UHFFFAOYSA-N 1 2 454.516 0.204 20 30 JCEDLO N#Cc1ccccc1S(=O)(=O)N1CC[NH+](CCC(=O)N2CCN(c3ncccn3)CC2)CC1 ZINC000026902027 1070269130 /nfs/dbraw/zinc/26/91/30/1070269130.db2.gz RRGUYIITERXVQT-UHFFFAOYSA-N 1 2 469.571 0.393 20 30 JCEDLO C=CCNC(=O)CN1CC[NH+](CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000027560363 1070298309 /nfs/dbraw/zinc/29/83/09/1070298309.db2.gz YHBDZYDBCAWVCO-UHFFFAOYSA-N 1 2 452.577 0.006 20 30 JCEDLO CCCS(=O)(=O)NC1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000030134168 1067800912 /nfs/dbraw/zinc/80/09/12/1067800912.db2.gz MCQPZXJJPXCUAI-UHFFFAOYSA-N 1 2 497.643 0.185 20 30 JCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)NC[C@@]2([NH+]3CCOCC3)CCSC2)CC1 ZINC000031166212 1067821043 /nfs/dbraw/zinc/82/10/43/1067821043.db2.gz CMDHADOXNGIKCY-NRFANRHFSA-N 1 2 479.628 0.782 20 30 JCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)NC[C@]2([NH+]3CCOCC3)CCSC2)CC1 ZINC000031166216 1067820861 /nfs/dbraw/zinc/82/08/61/1067820861.db2.gz CMDHADOXNGIKCY-OAQYLSRUSA-N 1 2 479.628 0.782 20 30 JCEDLO N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@]3([NH+]4CCOCC4)CCSC3)CC2)cc1 ZINC000031166325 1067821224 /nfs/dbraw/zinc/82/12/24/1067821224.db2.gz WIODPONRCVHLHR-NRFANRHFSA-N 1 2 479.628 0.782 20 30 JCEDLO N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@]3([NH+]4CCOCC4)CCSC3)CC2)cc1 ZINC000031166329 1067821072 /nfs/dbraw/zinc/82/10/72/1067821072.db2.gz WIODPONRCVHLHR-OAQYLSRUSA-N 1 2 479.628 0.782 20 30 JCEDLO C=CCNS(=O)(=O)c1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000032717812 1068078646 /nfs/dbraw/zinc/07/86/46/1068078646.db2.gz UXOYLACWPTWCCS-UHFFFAOYSA-N 1 2 493.611 0.428 20 30 JCEDLO C=CCNS(=O)(=O)c1cccc(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000032717816 1068078876 /nfs/dbraw/zinc/07/88/76/1068078876.db2.gz KKQMJHBRPZWFFV-UHFFFAOYSA-N 1 2 493.611 0.428 20 30 JCEDLO Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000032718262 1068078737 /nfs/dbraw/zinc/07/87/37/1068078737.db2.gz VXPYFSBMOGYXAI-UHFFFAOYSA-N 1 2 496.597 0.814 20 30 JCEDLO Cc1cc(C)cc(N(CCC#N)C(=O)CN2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1 ZINC000059385358 1070734676 /nfs/dbraw/zinc/73/46/76/1070734676.db2.gz BIEHBJSUAJWAPV-UHFFFAOYSA-N 1 2 462.620 0.660 20 30 JCEDLO CN(CC(=O)NCCC(=O)N1CCN(c2cccc[nH+]2)CC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000116280809 1070756235 /nfs/dbraw/zinc/75/62/35/1070756235.db2.gz MXMYGTJJFWLKFV-UHFFFAOYSA-N 1 2 470.555 0.429 20 30 JCEDLO C#CCNS(=O)(=O)c1cccc(C(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000116280973 1070134792 /nfs/dbraw/zinc/13/47/92/1070134792.db2.gz ILNJAETXKPLLFA-UHFFFAOYSA-N 1 2 455.540 0.462 20 30 JCEDLO C#CCNS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000116280981 1070135008 /nfs/dbraw/zinc/13/50/08/1070135008.db2.gz LCIKUFOGWAUYIU-UHFFFAOYSA-N 1 2 455.540 0.462 20 30 JCEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@@H](C)NC(=O)c2ccc(Br)s2)CC1 ZINC000303174826 1070724079 /nfs/dbraw/zinc/72/40/79/1070724079.db2.gz BYIUFKDVBISDDP-CYBMUJFWSA-N 1 2 455.378 0.913 20 30 JCEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@@H](C)NC(=O)c2ccc(Br)s2)CC1 ZINC000303174826 1070724067 /nfs/dbraw/zinc/72/40/67/1070724067.db2.gz BYIUFKDVBISDDP-CYBMUJFWSA-N 1 2 455.378 0.913 20 30 JCEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@H](C)NC(=O)c2ccc(Br)s2)CC1 ZINC000303174830 1069720643 /nfs/dbraw/zinc/72/06/43/1069720643.db2.gz BYIUFKDVBISDDP-ZDUSSCGKSA-N 1 2 455.378 0.913 20 30 JCEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@H](C)NC(=O)c2ccc(Br)s2)CC1 ZINC000303174830 1069720629 /nfs/dbraw/zinc/72/06/29/1069720629.db2.gz BYIUFKDVBISDDP-ZDUSSCGKSA-N 1 2 455.378 0.913 20 30 JCEDLO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000478671842 1067815227 /nfs/dbraw/zinc/81/52/27/1067815227.db2.gz DPXOHWOHHSFHTD-UHFFFAOYSA-N 1 2 472.571 0.872 20 30 JCEDLO COc1cc(C#N)ccc1OCC(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000478697646 1070106735 /nfs/dbraw/zinc/10/67/35/1070106735.db2.gz DWUBAOVXYSYUQF-UHFFFAOYSA-N 1 2 459.528 0.609 20 30 JCEDLO N#Cc1cc(NC(=O)C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1F ZINC000481082641 1070175648 /nfs/dbraw/zinc/17/56/48/1070175648.db2.gz NCWTXUVOCBKSRQ-UHFFFAOYSA-N 1 2 460.491 0.299 20 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Cn1c2ncc(S(=O)(=O)N3CCC[N@H+](Cc4ccc(C#N)cc4)CC3)cc2c(=O)[nH]c1=O ZINC000489005996 1070334915 /nfs/dbraw/zinc/33/49/15/1070334915.db2.gz YUCLPHTVNZTTFQ-UHFFFAOYSA-N 1 2 454.512 0.802 20 30 JCEDLO COc1ccccc1C[N@@H+](CCO)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000489249655 1070340326 /nfs/dbraw/zinc/34/03/26/1070340326.db2.gz ACXQCKCDNJBOFY-UHFFFAOYSA-N 1 2 472.567 0.894 20 30 JCEDLO COc1ccccc1C[N@H+](CCO)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000489249655 1070340306 /nfs/dbraw/zinc/34/03/06/1070340306.db2.gz ACXQCKCDNJBOFY-UHFFFAOYSA-N 1 2 472.567 0.894 20 30 JCEDLO N#Cc1ccc(C[NH+]2CCN(C(=O)Cn3c4ccc(S(N)(=O)=O)cc4oc3=O)CC2)cc1 ZINC000490644978 1070388562 /nfs/dbraw/zinc/38/85/62/1070388562.db2.gz BLTVUKWQGILBIW-UHFFFAOYSA-N 1 2 455.496 0.458 20 30 JCEDLO COc1ccc(C#N)cc1NC(=O)C(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000495273412 1067917861 /nfs/dbraw/zinc/91/78/61/1067917861.db2.gz YHEPWAWWQFDFBK-UHFFFAOYSA-N 1 2 472.527 0.169 20 30 JCEDLO COc1cc(C#N)ccc1OCCCC(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000498178931 1068417112 /nfs/dbraw/zinc/41/71/12/1068417112.db2.gz GRYCOTMJQSEYTJ-UHFFFAOYSA-N 1 2 465.576 0.362 20 30 JCEDLO N#Cc1ccc(CS(=O)(=O)CC(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000498741114 1068687075 /nfs/dbraw/zinc/68/70/75/1068687075.db2.gz SAHWMCMBIPPGRE-UHFFFAOYSA-N 1 2 455.540 0.723 20 30 JCEDLO N#CCCNS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000498746995 1068689680 /nfs/dbraw/zinc/68/96/80/1068689680.db2.gz RPSRCVJBCWYRAD-UHFFFAOYSA-N 1 2 470.555 0.742 20 30 JCEDLO COCCn1c(N)c(C(=O)C[NH+]2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c(=O)[nH]c1=O ZINC000502161017 1068344708 /nfs/dbraw/zinc/34/47/08/1068344708.db2.gz WIRRBYDIWUPYPD-UHFFFAOYSA-N 1 2 454.487 0.583 20 30 JCEDLO N#Cc1ccnc(N2CCN(C(=O)NCCS(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)c1 ZINC000503240642 1068419754 /nfs/dbraw/zinc/41/97/54/1068419754.db2.gz NVONZTNDIMLWAE-UHFFFAOYSA-N 1 2 484.586 0.332 20 30 JCEDLO N#Cc1cccnc1N1CCN(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000503244601 1068421358 /nfs/dbraw/zinc/42/13/58/1068421358.db2.gz WEEHLIRORBAJLV-UHFFFAOYSA-N 1 2 484.586 0.332 20 30 JCEDLO N#Cc1ccc(CS(=O)(=O)CC(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000509581829 1069230855 /nfs/dbraw/zinc/23/08/55/1069230855.db2.gz ABWAYWKNSSBPFX-UHFFFAOYSA-N 1 2 491.595 0.136 20 30 JCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH+]2CCN(c3ccccn3)CC2)CC1 ZINC000509932952 1068267409 /nfs/dbraw/zinc/26/74/09/1068267409.db2.gz YHSSOYMYTXRPIO-UHFFFAOYSA-N 1 2 454.556 0.608 20 30 JCEDLO N#Cc1ccccc1N1CCN(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000510513950 1067782774 /nfs/dbraw/zinc/78/27/74/1067782774.db2.gz KMFQLBMSNGQQOV-UHFFFAOYSA-N 1 2 483.598 0.937 20 30 JCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2CCNC(=O)C[C@H]2c2ccccc2)CC1 ZINC000514003351 1068517033 /nfs/dbraw/zinc/51/70/33/1068517033.db2.gz LQUKLQBGPDAPEM-NRFANRHFSA-N 1 2 481.578 0.954 20 30 JCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCNC(=O)C[C@H]2c2ccccc2)CC1 ZINC000514003351 1068517016 /nfs/dbraw/zinc/51/70/16/1068517016.db2.gz LQUKLQBGPDAPEM-NRFANRHFSA-N 1 2 481.578 0.954 20 30 JCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2CCNC(=O)C[C@@H]2c2ccccc2)CC1 ZINC000514003352 1068516982 /nfs/dbraw/zinc/51/69/82/1068516982.db2.gz LQUKLQBGPDAPEM-OAQYLSRUSA-N 1 2 481.578 0.954 20 30 JCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCNC(=O)C[C@@H]2c2ccccc2)CC1 ZINC000514003352 1068516966 /nfs/dbraw/zinc/51/69/66/1068516966.db2.gz LQUKLQBGPDAPEM-OAQYLSRUSA-N 1 2 481.578 0.954 20 30 JCEDLO C=CCN(C(=O)[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)[C@@H](C)c1cccc(-n2cnnn2)c1 ZINC000514348488 1068583824 /nfs/dbraw/zinc/58/38/24/1068583824.db2.gz SQNRJJSCLHKZCZ-AZUAARDMSA-N 1 2 453.547 0.919 20 30 JCEDLO C=CCN(C(=O)[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)[C@@H](C)c1cccc(-n2cnnn2)c1 ZINC000514348489 1068583913 /nfs/dbraw/zinc/58/39/13/1068583913.db2.gz SQNRJJSCLHKZCZ-ICSRJNTNSA-N 1 2 453.547 0.919 20 30 JCEDLO C=CCN(C(=O)[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)[C@H](C)c1cccc(-n2cnnn2)c1 ZINC000514348490 1068584009 /nfs/dbraw/zinc/58/40/09/1068584009.db2.gz SQNRJJSCLHKZCZ-QUCCMNQESA-N 1 2 453.547 0.919 20 30 JCEDLO C=CCN(C(=O)[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)[C@H](C)c1cccc(-n2cnnn2)c1 ZINC000514348491 1068583743 /nfs/dbraw/zinc/58/37/43/1068583743.db2.gz SQNRJJSCLHKZCZ-UYAOXDASSA-N 1 2 453.547 0.919 20 30 JCEDLO C=CCc1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c(OC)c1 ZINC000514357913 1068604922 /nfs/dbraw/zinc/60/49/22/1068604922.db2.gz APYPXSUVWTXGTC-FQEVSTJZSA-N 1 2 468.620 0.273 20 30 JCEDLO C=CCc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c(OC)c1 ZINC000514357915 1068604788 /nfs/dbraw/zinc/60/47/88/1068604788.db2.gz APYPXSUVWTXGTC-HXUWFJFHSA-N 1 2 468.620 0.273 20 30 JCEDLO COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000514454377 1068669811 /nfs/dbraw/zinc/66/98/11/1068669811.db2.gz CTDWGSFDWZNOLD-UHFFFAOYSA-N 1 2 495.650 0.061 20 30 JCEDLO CCOc1ccc(N(CCC#N)C(=O)CN2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1 ZINC000514456728 1068675397 /nfs/dbraw/zinc/67/53/97/1068675397.db2.gz QFGKEXGTBPKPOD-UHFFFAOYSA-N 1 2 478.619 0.442 20 30 JCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2CCCC[C@H]2C(=O)N2CCOCC2)CC1 ZINC000514468577 1068697189 /nfs/dbraw/zinc/69/71/89/1068697189.db2.gz YVHGWEMOGUVNIR-FQEVSTJZSA-N 1 2 489.598 0.104 20 30 JCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCCC[C@H]2C(=O)N2CCOCC2)CC1 ZINC000514468577 1068697182 /nfs/dbraw/zinc/69/71/82/1068697182.db2.gz YVHGWEMOGUVNIR-FQEVSTJZSA-N 1 2 489.598 0.104 20 30 JCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2CCCC[C@@H]2C(=O)N2CCOCC2)CC1 ZINC000514468578 1068697422 /nfs/dbraw/zinc/69/74/22/1068697422.db2.gz YVHGWEMOGUVNIR-HXUWFJFHSA-N 1 2 489.598 0.104 20 30 JCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCCC[C@@H]2C(=O)N2CCOCC2)CC1 ZINC000514468578 1068697418 /nfs/dbraw/zinc/69/74/18/1068697418.db2.gz YVHGWEMOGUVNIR-HXUWFJFHSA-N 1 2 489.598 0.104 20 30 JCEDLO CCNC(=O)C[N@H+]1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1 ZINC000514476727 1068677280 /nfs/dbraw/zinc/67/72/80/1068677280.db2.gz HPFQELYXKLIAGR-UHFFFAOYSA-N 1 2 461.588 0.629 20 30 JCEDLO CCNC(=O)C[N@@H+]1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1 ZINC000514476727 1068677274 /nfs/dbraw/zinc/67/72/74/1068677274.db2.gz HPFQELYXKLIAGR-UHFFFAOYSA-N 1 2 461.588 0.629 20 30 JCEDLO Cc1c(C)n(Cc2ccco2)c(NC(=O)CC[NH+]2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1C#N ZINC000514918249 1068775157 /nfs/dbraw/zinc/77/51/57/1068775157.db2.gz YOUIVKHTIQLZRC-UHFFFAOYSA-N 1 2 496.568 0.950 20 30 JCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)NCC[NH+]2CCN(c3ncccn3)CC2)CC1 ZINC000515903508 1068863056 /nfs/dbraw/zinc/86/30/56/1068863056.db2.gz PXRDDTILXQPWSD-UHFFFAOYSA-N 1 2 484.586 0.186 20 30 JCEDLO N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCC[NH+]3CCN(c4ncccn4)CC3)CC2)cc1 ZINC000515906900 1068863663 /nfs/dbraw/zinc/86/36/63/1068863663.db2.gz QFIHCZHXZAGFPE-UHFFFAOYSA-N 1 2 484.586 0.186 20 30 JCEDLO C=CCOc1cccc(NC(=O)C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000516307362 1068939385 /nfs/dbraw/zinc/93/93/85/1068939385.db2.gz GZKKMVJPEBPTKL-UHFFFAOYSA-N 1 2 473.555 0.853 20 30 JCEDLO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)cc1 ZINC000516421841 1068969199 /nfs/dbraw/zinc/96/91/99/1068969199.db2.gz XXBKIOSYWWUVFU-UHFFFAOYSA-N 1 2 498.569 0.457 20 30 JCEDLO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCC[N@@H+](CC(=O)N3CCCC3)CC2)cc1 ZINC000516428681 1068963521 /nfs/dbraw/zinc/96/35/21/1068963521.db2.gz ZFRWUHVIFXZWQM-UHFFFAOYSA-N 1 2 491.614 0.588 20 30 JCEDLO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCC[N@H+](CC(=O)N3CCCC3)CC2)cc1 ZINC000516428681 1068963510 /nfs/dbraw/zinc/96/35/10/1068963510.db2.gz ZFRWUHVIFXZWQM-UHFFFAOYSA-N 1 2 491.614 0.588 20 30 JCEDLO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCC[N@H+](CC(=O)N(CC)CC)CC2)cc1 ZINC000517160983 1069076409 /nfs/dbraw/zinc/07/64/09/1069076409.db2.gz VAJYIBHJTZBYJG-UHFFFAOYSA-N 1 2 493.630 0.834 20 30 JCEDLO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCC[N@@H+](CC(=O)N(CC)CC)CC2)cc1 ZINC000517160983 1069076407 /nfs/dbraw/zinc/07/64/07/1069076407.db2.gz VAJYIBHJTZBYJG-UHFFFAOYSA-N 1 2 493.630 0.834 20 30 JCEDLO Cc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)cc1S(=O)(=O)NCC#N ZINC000517483996 1069114204 /nfs/dbraw/zinc/11/42/04/1069114204.db2.gz GONMOIBOOUGZQU-UHFFFAOYSA-N 1 2 454.516 0.436 20 30 JCEDLO N#Cc1ccc(N2CCN(C(=O)NCCS(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)nc1 ZINC000518347588 1069246369 /nfs/dbraw/zinc/24/63/69/1069246369.db2.gz YTGCHGKWPISKMG-UHFFFAOYSA-N 1 2 484.586 0.332 20 30 JCEDLO CCOc1ccc(C#N)cc1NC(=O)C(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000518593181 1069266451 /nfs/dbraw/zinc/26/64/51/1069266451.db2.gz BYPKJNCKDNTOTM-UHFFFAOYSA-N 1 2 486.554 0.559 20 30 JCEDLO N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000519898630 1069406046 /nfs/dbraw/zinc/40/60/46/1069406046.db2.gz HRYHKVNHOCMQGV-GOSISDBHSA-N 1 2 465.558 0.556 20 30 JCEDLO N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000519898631 1069406062 /nfs/dbraw/zinc/40/60/62/1069406062.db2.gz HRYHKVNHOCMQGV-SFHVURJKSA-N 1 2 465.558 0.556 20 30 JCEDLO N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000521175904 1069557691 /nfs/dbraw/zinc/55/76/91/1069557691.db2.gz DSBAWRKVUFGVKK-KRWDZBQOSA-N 1 2 483.548 0.695 20 30 JCEDLO N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000521175905 1069558098 /nfs/dbraw/zinc/55/80/98/1069558098.db2.gz DSBAWRKVUFGVKK-QGZVFWFLSA-N 1 2 483.548 0.695 20 30 JCEDLO N#Cc1cccc(NC(=O)C2CCN(C(=O)[C@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)CC2)c1 ZINC000521465908 1069577663 /nfs/dbraw/zinc/57/76/63/1069577663.db2.gz KUBGLOVVOKPWBI-FQEVSTJZSA-N 1 2 453.543 0.916 20 30 JCEDLO N#Cc1cccc(NC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)CC2)c1 ZINC000521465910 1069577790 /nfs/dbraw/zinc/57/77/90/1069577790.db2.gz KUBGLOVVOKPWBI-HXUWFJFHSA-N 1 2 453.543 0.916 20 30 JCEDLO C[C@@H](CC#N)Sc1ccccc1NC(=O)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000521807718 1069609168 /nfs/dbraw/zinc/60/91/68/1069609168.db2.gz ZEVVYZFBCTYGHN-KRWDZBQOSA-N 1 2 494.643 0.656 20 30 JCEDLO C[C@H](CC#N)Sc1ccccc1NC(=O)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000521807719 1069609072 /nfs/dbraw/zinc/60/90/72/1069609072.db2.gz ZEVVYZFBCTYGHN-QGZVFWFLSA-N 1 2 494.643 0.656 20 30 JCEDLO C=CCc1cc(CNC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc(OC)c1OC ZINC000523308935 1069764472 /nfs/dbraw/zinc/76/44/72/1069764472.db2.gz CTYPPZJFYHVIBU-UHFFFAOYSA-N 1 2 481.619 0.752 20 30 JCEDLO CC(C)C(=O)N1CCC[N@@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000524366273 1069843635 /nfs/dbraw/zinc/84/36/35/1069843635.db2.gz XYBLZUNEFDLMHI-UHFFFAOYSA-N 1 2 461.588 0.581 20 30 JCEDLO CC(C)C(=O)N1CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000524366273 1069843615 /nfs/dbraw/zinc/84/36/15/1069843615.db2.gz XYBLZUNEFDLMHI-UHFFFAOYSA-N 1 2 461.588 0.581 20 30 JCEDLO Cc1ccc(C(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1S(=O)(=O)NCC#N ZINC000524577739 1069864397 /nfs/dbraw/zinc/86/43/97/1069864397.db2.gz UBNLCOBFSVBTPW-UHFFFAOYSA-N 1 2 470.555 0.661 20 30 JCEDLO Cc1ccc(-n2nc(CCCNC(=O)[C@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)c(C#N)c2N)cc1 ZINC000552143990 1070090533 /nfs/dbraw/zinc/09/05/33/1070090533.db2.gz PZRMUJWSKSUAEG-IBGZPJMESA-N 1 2 479.585 0.864 20 30 JCEDLO Cc1ccc(-n2nc(CCCNC(=O)[C@@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)c(C#N)c2N)cc1 ZINC000552143992 1070090400 /nfs/dbraw/zinc/09/04/00/1070090400.db2.gz PZRMUJWSKSUAEG-LJQANCHMSA-N 1 2 479.585 0.864 20 30 JCEDLO C=C(C)COc1cccc(NC(=O)C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1 ZINC000589802088 1070545021 /nfs/dbraw/zinc/54/50/21/1070545021.db2.gz LWPYEMAFEMAAER-UHFFFAOYSA-N 1 2 465.576 0.216 20 30 JCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCCN(CC(F)(F)F)CC2)CC1 ZINC000603662139 1067686877 /nfs/dbraw/zinc/68/68/77/1067686877.db2.gz KEOADGHQAWQRIZ-UHFFFAOYSA-N 1 2 473.521 0.961 20 30 JCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2CCCN(CC(F)(F)F)CC2)CC1 ZINC000603662139 1067686873 /nfs/dbraw/zinc/68/68/73/1067686873.db2.gz KEOADGHQAWQRIZ-UHFFFAOYSA-N 1 2 473.521 0.961 20 30 JCEDLO C=CCNC(=O)NC(=O)C[NH+](CC(=O)NC(=O)NCC=C)C1CCN(c2ccccn2)CC1 ZINC000603669792 1067687437 /nfs/dbraw/zinc/68/74/37/1067687437.db2.gz ZIEVYBRTIXJSSF-UHFFFAOYSA-N 1 2 457.535 0.376 20 30 JCEDLO N#Cc1cc(NC(=O)C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1Cl ZINC000603716856 1067692915 /nfs/dbraw/zinc/69/29/15/1067692915.db2.gz BKSBMODETAXCEY-UHFFFAOYSA-N 1 2 476.946 0.813 20 30 JCEDLO N#Cc1ccc(NC(=O)C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1Cl ZINC000603716872 1067692817 /nfs/dbraw/zinc/69/28/17/1067692817.db2.gz FWVMRXSIQOYSKL-UHFFFAOYSA-N 1 2 476.946 0.813 20 30 JCEDLO CCn1cc(C#N)c(=O)n(CC(=O)N2CC[NH+](Cc3cc(OC)c(OC)cc3C)CC2)c1=O ZINC000603724440 1067694412 /nfs/dbraw/zinc/69/44/12/1067694412.db2.gz YEZYVIOHYUCKQW-UHFFFAOYSA-N 1 2 455.515 0.572 20 30 JCEDLO COCCN(C(=O)CN1CC[NH+](Cc2ccc(C#N)cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000603784539 1067698364 /nfs/dbraw/zinc/69/83/64/1067698364.db2.gz MGPOBDGLTOPUEA-UHFFFAOYSA-N 1 2 497.600 0.856 20 30 JCEDLO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](C[C@H](O)COc3ccc(CC#N)cc3)CC2)C[C@@H](C)O1 ZINC000603846492 1067710773 /nfs/dbraw/zinc/71/07/73/1067710773.db2.gz DJDZHHWXRKRMCE-GGPKGHCWSA-N 1 2 452.577 0.464 20 30 JCEDLO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](C[C@H](O)COc3ccc(CC#N)cc3)CC2)C[C@H](C)O1 ZINC000603846493 1067710945 /nfs/dbraw/zinc/71/09/45/1067710945.db2.gz DJDZHHWXRKRMCE-NSHGMRRFSA-N 1 2 452.577 0.464 20 30 JCEDLO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](C[C@@H](O)COc3ccc(CC#N)cc3)CC2)C[C@@H](C)O1 ZINC000603846494 1067710922 /nfs/dbraw/zinc/71/09/22/1067710922.db2.gz DJDZHHWXRKRMCE-QWFCFKBJSA-N 1 2 452.577 0.464 20 30 JCEDLO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](C[C@@H](O)COc3ccc(CC#N)cc3)CC2)C[C@H](C)O1 ZINC000603846495 1067710905 /nfs/dbraw/zinc/71/09/05/1067710905.db2.gz DJDZHHWXRKRMCE-WSTZPKSXSA-N 1 2 452.577 0.464 20 30 JCEDLO Cc1cccc(N(CCC#N)C(=O)CN2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1C ZINC000603847236 1068056208 /nfs/dbraw/zinc/05/62/08/1068056208.db2.gz KLXFRGNQYDIMIH-UHFFFAOYSA-N 1 2 462.620 0.660 20 30 JCEDLO CS(=O)(=O)N[C@H]1CCC[N@@H+](CC(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)C1 ZINC000603877013 1067713175 /nfs/dbraw/zinc/71/31/75/1067713175.db2.gz WMSBRBZJFVWLPL-HNNXBMFYSA-N 1 2 462.532 0.468 20 30 JCEDLO CS(=O)(=O)N[C@H]1CCC[N@H+](CC(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)C1 ZINC000603877013 1067713169 /nfs/dbraw/zinc/71/31/69/1067713169.db2.gz WMSBRBZJFVWLPL-HNNXBMFYSA-N 1 2 462.532 0.468 20 30 JCEDLO CS(=O)(=O)N[C@@H]1CCC[N@@H+](CC(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)C1 ZINC000603877014 1067713192 /nfs/dbraw/zinc/71/31/92/1067713192.db2.gz WMSBRBZJFVWLPL-OAHLLOKOSA-N 1 2 462.532 0.468 20 30 JCEDLO CS(=O)(=O)N[C@@H]1CCC[N@H+](CC(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)C1 ZINC000603877014 1067713188 /nfs/dbraw/zinc/71/31/88/1067713188.db2.gz WMSBRBZJFVWLPL-OAHLLOKOSA-N 1 2 462.532 0.468 20 30 JCEDLO N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC[NH+]3CCN(c4ncccn4)CC3)CC2)cc1 ZINC000604102745 1067725535 /nfs/dbraw/zinc/72/55/35/1067725535.db2.gz QIUBCDZWKLOGGB-UHFFFAOYSA-N 1 2 483.598 0.687 20 30 JCEDLO C[NH+]1CCN(C(=O)c2ccccc2NC(=O)C(=O)N2CCN(c3ncccc3C#N)CC2)CC1 ZINC000604167649 1067734526 /nfs/dbraw/zinc/73/45/26/1067734526.db2.gz KOAPPMXCTLPUFL-UHFFFAOYSA-N 1 2 461.526 0.628 20 30 JCEDLO C[NH+]1CCN(C(=O)c2ccccc2NC(=O)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1 ZINC000604207288 1067736998 /nfs/dbraw/zinc/73/69/98/1067736998.db2.gz NFSKAMOOHTUVGF-UHFFFAOYSA-N 1 2 461.526 0.628 20 30 JCEDLO C[NH+]1CCN(C(=O)c2ccccc2NC(=O)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1 ZINC000604227074 1067737337 /nfs/dbraw/zinc/73/73/37/1067737337.db2.gz MDJLTQHUQSGVLI-UHFFFAOYSA-N 1 2 461.526 0.628 20 30 JCEDLO N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)CC1 ZINC000604498150 1067748819 /nfs/dbraw/zinc/74/88/19/1067748819.db2.gz FVFVNMILTLXQCE-KRWDZBQOSA-N 1 2 468.514 0.636 20 30 JCEDLO N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)CC1 ZINC000604498151 1067748915 /nfs/dbraw/zinc/74/89/15/1067748915.db2.gz FVFVNMILTLXQCE-QGZVFWFLSA-N 1 2 468.514 0.636 20 30 JCEDLO N#Cc1cnc2ccccc2c1N1CCN(C(=O)[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)CC1 ZINC000604533341 1067750470 /nfs/dbraw/zinc/75/04/70/1067750470.db2.gz AMIRPJZBSUOLEM-IBGZPJMESA-N 1 2 462.554 0.936 20 30 JCEDLO N#Cc1cnc2ccccc2c1N1CCN(C(=O)[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)CC1 ZINC000604533342 1067750872 /nfs/dbraw/zinc/75/08/72/1067750872.db2.gz AMIRPJZBSUOLEM-LJQANCHMSA-N 1 2 462.554 0.936 20 30 JCEDLO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3C[C@@H](O)CN3S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000608793617 1067757644 /nfs/dbraw/zinc/75/76/44/1067757644.db2.gz LSUNVRGEKPETCZ-CTNGQTDRSA-N 1 2 499.549 0.935 20 30 JCEDLO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3C[C@H](O)CN3S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000608793618 1067757574 /nfs/dbraw/zinc/75/75/74/1067757574.db2.gz LSUNVRGEKPETCZ-FPOVZHCZSA-N 1 2 499.549 0.935 20 30 JCEDLO N#Cc1ccc(C[NH+]2CCN(C(=O)NCCC(=O)N3CCN(c4ncccn4)CC3)CC2)cc1 ZINC000608843150 1067759108 /nfs/dbraw/zinc/75/91/08/1067759108.db2.gz JOHNNMLFCAPAJJ-UHFFFAOYSA-N 1 2 462.558 0.914 20 30 JCEDLO N#Cc1cnn(-c2ccc(C(=O)NCCS(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)cc2)c1N ZINC000608925158 1067774822 /nfs/dbraw/zinc/77/48/22/1067774822.db2.gz UMCXGUHSYSMWQV-UHFFFAOYSA-N 1 2 480.554 0.603 20 30 JCEDLO N#Cc1ccc(N2CCC(NC(=O)NCCS(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)nc1 ZINC000608983404 1067776747 /nfs/dbraw/zinc/77/67/47/1067776747.db2.gz ABTOMSMRIQVEPG-UHFFFAOYSA-N 1 2 498.613 0.768 20 30 JCEDLO N#Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1 ZINC000609168790 1067835621 /nfs/dbraw/zinc/83/56/21/1067835621.db2.gz JVXDHDJKCYAEKD-HKUYNNGSSA-N 1 2 457.556 0.579 20 30 JCEDLO N#Cc1ccc(NC(=O)[C@H]2CSCN2C(=O)[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1 ZINC000609168792 1067836056 /nfs/dbraw/zinc/83/60/56/1067836056.db2.gz JVXDHDJKCYAEKD-IEBWSBKVSA-N 1 2 457.556 0.579 20 30 JCEDLO N#Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1 ZINC000609168793 1067835774 /nfs/dbraw/zinc/83/57/74/1067835774.db2.gz JVXDHDJKCYAEKD-MJGOQNOKSA-N 1 2 457.556 0.579 20 30 JCEDLO N#Cc1ccc(NC(=O)[C@H]2CSCN2C(=O)[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1 ZINC000609168794 1067835976 /nfs/dbraw/zinc/83/59/76/1067835976.db2.gz JVXDHDJKCYAEKD-PKOBYXMFSA-N 1 2 457.556 0.579 20 30 JCEDLO C[C@@H](C#N)CSc1ccccc1NC(=O)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000609402948 1068969963 /nfs/dbraw/zinc/96/99/63/1068969963.db2.gz WMSJZFQXJHQLME-KRWDZBQOSA-N 1 2 494.643 0.513 20 30 JCEDLO C[C@H](C#N)CSc1ccccc1NC(=O)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000609402949 1068970072 /nfs/dbraw/zinc/97/00/72/1068970072.db2.gz WMSJZFQXJHQLME-QGZVFWFLSA-N 1 2 494.643 0.513 20 30 JCEDLO Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(C(N)=O)cc3)CC2)cc1S(=O)(=O)NCC#N ZINC000609412641 1068969598 /nfs/dbraw/zinc/96/95/98/1068969598.db2.gz YSHAQEHCSWIODF-UHFFFAOYSA-N 1 2 455.540 0.854 20 30 JCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH+]2CCN(c3cccc(O)c3)CC2)CC1 ZINC000610198312 1067657617 /nfs/dbraw/zinc/65/76/17/1067657617.db2.gz QIAGDVWWFWKBKU-UHFFFAOYSA-N 1 2 469.567 0.919 20 30 JCEDLO C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)c1=O ZINC000613979574 1068083708 /nfs/dbraw/zinc/08/37/08/1068083708.db2.gz WYHPQLYTVONDSB-UHFFFAOYSA-N 1 2 469.546 0.114 20 30 JCEDLO C=CCNC(=O)c1cccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000615218584 1070439379 /nfs/dbraw/zinc/43/93/79/1070439379.db2.gz UZKBNXKDDUTQGQ-UHFFFAOYSA-N 1 2 493.611 0.428 20 30 JCEDLO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@@H](C(C)C)[NH+]2CCOCC2)cc1 ZINC000642956094 1070652956 /nfs/dbraw/zinc/65/29/56/1070652956.db2.gz MPYMPOSOGJBZRJ-IBGZPJMESA-N 1 2 452.577 0.905 20 30 JCEDLO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@H](C(C)C)[NH+]2CCOCC2)cc1 ZINC000642956095 1067902561 /nfs/dbraw/zinc/90/25/61/1067902561.db2.gz MPYMPOSOGJBZRJ-LJQANCHMSA-N 1 2 452.577 0.905 20 30 JCEDLO C#CCNC(=O)C1CC[NH+](CN2C(=O)N[C@](C)(c3cccc(N4CCOC4=O)c3)C2=O)CC1 ZINC000725772330 1070883128 /nfs/dbraw/zinc/88/31/28/1070883128.db2.gz SLXCINTXOGFRHA-HSZRJFAPSA-N 1 2 453.499 0.829 20 30 JCEDLO C#CCNC(=O)C1CC[NH+](CN2C(=O)N[C@@](C)(c3cccc(N4CCOC4=O)c3)C2=O)CC1 ZINC000725772335 1070883081 /nfs/dbraw/zinc/88/30/81/1070883081.db2.gz SLXCINTXOGFRHA-QHCPKHFHSA-N 1 2 453.499 0.829 20 30 JCEDLO NC(=NOCC(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000725792362 1070884280 /nfs/dbraw/zinc/88/42/80/1070884280.db2.gz ITNWFQRUJFTAJR-UHFFFAOYSA-N 1 2 495.580 0.945 20 30 JCEDLO CC(C)CN(C(=O)CON=C(N)c1ccc(C[NH+]2CCOCC2)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000725793047 1070884350 /nfs/dbraw/zinc/88/43/50/1070884350.db2.gz UENNTVIYIFTZIL-FQEVSTJZSA-N 1 2 466.604 0.827 20 30 JCEDLO CC(C)CN(C(=O)CON=C(N)c1ccc(C[NH+]2CCOCC2)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000725793048 1070884174 /nfs/dbraw/zinc/88/41/74/1070884174.db2.gz UENNTVIYIFTZIL-HXUWFJFHSA-N 1 2 466.604 0.827 20 30 JCEDLO C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)C1=O ZINC000726042793 1070919335 /nfs/dbraw/zinc/91/93/35/1070919335.db2.gz MJNYBVLBNQHSLQ-UHFFFAOYSA-N 1 2 472.502 0.077 20 30 JCEDLO CNC(=O)C[C@H]1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N(C2CC[NH+](C3CC3)CC2)C1=O ZINC000726403784 1070961906 /nfs/dbraw/zinc/96/19/06/1070961906.db2.gz NDDDOXPVNZIGFZ-GOTYSUTNSA-N 1 2 479.628 0.897 20 30 JCEDLO CNC(=O)CC1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N(C2CC[NH+](C3CC3)CC2)C1=O ZINC000726403784 1070961898 /nfs/dbraw/zinc/96/18/98/1070961898.db2.gz NDDDOXPVNZIGFZ-GOTYSUTNSA-N 1 2 479.628 0.897 20 30 JCEDLO CNC(=O)C[C@H]1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N(C2CC[NH+](C3CC3)CC2)C1=O ZINC000726403785 1070962577 /nfs/dbraw/zinc/96/25/77/1070962577.db2.gz NDDDOXPVNZIGFZ-JQBIEYAESA-N 1 2 479.628 0.897 20 30 JCEDLO CNC(=O)CC1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N(C2CC[NH+](C3CC3)CC2)C1=O ZINC000726403785 1070962564 /nfs/dbraw/zinc/96/25/64/1070962564.db2.gz NDDDOXPVNZIGFZ-JQBIEYAESA-N 1 2 479.628 0.897 20 30 JCEDLO CNC(=O)C[C@@H]1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N(C2CC[NH+](C3CC3)CC2)C1=O ZINC000726403786 1070962819 /nfs/dbraw/zinc/96/28/19/1070962819.db2.gz NDDDOXPVNZIGFZ-QAYQYMSWSA-N 1 2 479.628 0.897 20 30 JCEDLO CNC(=O)CC1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N(C2CC[NH+](C3CC3)CC2)C1=O ZINC000726403786 1070962809 /nfs/dbraw/zinc/96/28/09/1070962809.db2.gz NDDDOXPVNZIGFZ-QAYQYMSWSA-N 1 2 479.628 0.897 20 30 JCEDLO CNC(=O)C[C@@H]1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N(C2CC[NH+](C3CC3)CC2)C1=O ZINC000726403787 1070962003 /nfs/dbraw/zinc/96/20/03/1070962003.db2.gz NDDDOXPVNZIGFZ-YQMDHOPXSA-N 1 2 479.628 0.897 20 30 JCEDLO CNC(=O)CC1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N(C2CC[NH+](C3CC3)CC2)C1=O ZINC000726403787 1070961996 /nfs/dbraw/zinc/96/19/96/1070961996.db2.gz NDDDOXPVNZIGFZ-YQMDHOPXSA-N 1 2 479.628 0.897 20 30 JCEDLO CNC(=O)C[C@@H]1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N([C@@H]2CC[N@H+]3CCC[C@H]3C2)C1=O ZINC000726404310 1070962739 /nfs/dbraw/zinc/96/27/39/1070962739.db2.gz VVLBOBYFIPVFKK-LDUKWVEPSA-N 1 2 479.628 0.897 20 30 JCEDLO CNC(=O)C[C@@H]1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N([C@@H]2CC[N@@H+]3CCC[C@H]3C2)C1=O ZINC000726404310 1070962731 /nfs/dbraw/zinc/96/27/31/1070962731.db2.gz VVLBOBYFIPVFKK-LDUKWVEPSA-N 1 2 479.628 0.897 20 30 JCEDLO CNC(=O)CC1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N([C@@H]2CC[N@H+]3CCC[C@H]3C2)C1=O ZINC000726404310 1070962723 /nfs/dbraw/zinc/96/27/23/1070962723.db2.gz VVLBOBYFIPVFKK-LDUKWVEPSA-N 1 2 479.628 0.897 20 30 JCEDLO CNC(=O)CC1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N([C@@H]2CC[N@@H+]3CCC[C@H]3C2)C1=O ZINC000726404310 1070962714 /nfs/dbraw/zinc/96/27/14/1070962714.db2.gz VVLBOBYFIPVFKK-LDUKWVEPSA-N 1 2 479.628 0.897 20 30 JCEDLO CNC(=O)C[C@@H]1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N([C@@H]2CC[N@H+]3CCC[C@@H]3C2)C1=O ZINC000726404312 1070962531 /nfs/dbraw/zinc/96/25/31/1070962531.db2.gz VVLBOBYFIPVFKK-OKKWGXQQSA-N 1 2 479.628 0.897 20 30 JCEDLO CNC(=O)C[C@@H]1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N([C@@H]2CC[N@@H+]3CCC[C@@H]3C2)C1=O ZINC000726404312 1070962520 /nfs/dbraw/zinc/96/25/20/1070962520.db2.gz VVLBOBYFIPVFKK-OKKWGXQQSA-N 1 2 479.628 0.897 20 30 JCEDLO CNC(=O)CC1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N([C@@H]2CC[N@H+]3CCC[C@@H]3C2)C1=O ZINC000726404312 1070962507 /nfs/dbraw/zinc/96/25/07/1070962507.db2.gz VVLBOBYFIPVFKK-OKKWGXQQSA-N 1 2 479.628 0.897 20 30 JCEDLO CNC(=O)CC1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N([C@@H]2CC[N@@H+]3CCC[C@@H]3C2)C1=O ZINC000726404312 1070962494 /nfs/dbraw/zinc/96/24/94/1070962494.db2.gz VVLBOBYFIPVFKK-OKKWGXQQSA-N 1 2 479.628 0.897 20 30 JCEDLO CNC(=O)C[C@@H]1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N([C@@H]2CC[N@H+]3CCC[C@@H]3C2)C1=O ZINC000726404313 1070962690 /nfs/dbraw/zinc/96/26/90/1070962690.db2.gz VVLBOBYFIPVFKK-ZONPJBIRSA-N 1 2 479.628 0.897 20 30 JCEDLO CNC(=O)C[C@@H]1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N([C@@H]2CC[N@@H+]3CCC[C@@H]3C2)C1=O ZINC000726404313 1070962680 /nfs/dbraw/zinc/96/26/80/1070962680.db2.gz VVLBOBYFIPVFKK-ZONPJBIRSA-N 1 2 479.628 0.897 20 30 JCEDLO CNC(=O)CC1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N([C@@H]2CC[N@H+]3CCC[C@@H]3C2)C1=O ZINC000726404313 1070962672 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1069750469 /nfs/dbraw/zinc/75/04/69/1069750469.db2.gz FMUMVXNQPBWNFP-MSOLQXFVSA-N 1 2 495.627 0.832 20 30 JCEDLO CC(=O)Nc1cccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1 ZINC000730442142 1069750457 /nfs/dbraw/zinc/75/04/57/1069750457.db2.gz FMUMVXNQPBWNFP-MSOLQXFVSA-N 1 2 495.627 0.832 20 30 JCEDLO CC(=O)Nc1cccc(N=C2S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1 ZINC000730442143 1069750298 /nfs/dbraw/zinc/75/02/98/1069750298.db2.gz FMUMVXNQPBWNFP-QZTJIDSGSA-N 1 2 495.627 0.832 20 30 JCEDLO CC(=O)Nc1cccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1 ZINC000730442143 1069750275 /nfs/dbraw/zinc/75/02/75/1069750275.db2.gz FMUMVXNQPBWNFP-QZTJIDSGSA-N 1 2 495.627 0.832 20 30 JCEDLO CC(=O)Nc1cccc(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1 ZINC000730442144 1069750444 /nfs/dbraw/zinc/75/04/44/1069750444.db2.gz FMUMVXNQPBWNFP-ROUUACIJSA-N 1 2 495.627 0.832 20 30 JCEDLO CC(=O)Nc1cccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1 ZINC000730442144 1069750428 /nfs/dbraw/zinc/75/04/28/1069750428.db2.gz FMUMVXNQPBWNFP-ROUUACIJSA-N 1 2 495.627 0.832 20 30 JCEDLO CC(=O)Nc1cccc(N=C2S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1 ZINC000730442145 1069750616 /nfs/dbraw/zinc/75/06/16/1069750616.db2.gz FMUMVXNQPBWNFP-ZWKOTPCHSA-N 1 2 495.627 0.832 20 30 JCEDLO CC(=O)Nc1cccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1 ZINC000730442145 1069750608 /nfs/dbraw/zinc/75/06/08/1069750608.db2.gz FMUMVXNQPBWNFP-ZWKOTPCHSA-N 1 2 495.627 0.832 20 30 JCEDLO C[NH+](C)CCNC(=O)C[C@@H]1S/C(=N\CCc2ccccn2)N([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000730442575 1069751283 /nfs/dbraw/zinc/75/12/83/1069751283.db2.gz JRABCVSWJFGBBJ-QGPLXKMCSA-N 1 2 467.617 0.179 20 30 JCEDLO C[NH+](C)CCNC(=O)C[C@@H]1S/C(=N\CCc2ccccn2)N([C@H]2CCS(=O)(=O)C2)C1=O ZINC000730442579 1069751491 /nfs/dbraw/zinc/75/14/91/1069751491.db2.gz JRABCVSWJFGBBJ-RCKSERRISA-N 1 2 467.617 0.179 20 30 JCEDLO 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C#Cc1cccc(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1 ZINC000730443320 1069751444 /nfs/dbraw/zinc/75/14/44/1069751444.db2.gz NAKTYPGTWUWSJI-ROUUACIJSA-N 1 2 462.597 0.854 20 30 JCEDLO C#Cc1cccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1 ZINC000730443320 1069751427 /nfs/dbraw/zinc/75/14/27/1069751427.db2.gz NAKTYPGTWUWSJI-ROUUACIJSA-N 1 2 462.597 0.854 20 30 JCEDLO C#Cc1cccc(N=C2S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1 ZINC000730443322 1069751151 /nfs/dbraw/zinc/75/11/51/1069751151.db2.gz NAKTYPGTWUWSJI-ZWKOTPCHSA-N 1 2 462.597 0.854 20 30 JCEDLO C#Cc1cccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1 ZINC000730443322 1069751128 /nfs/dbraw/zinc/75/11/28/1069751128.db2.gz NAKTYPGTWUWSJI-ZWKOTPCHSA-N 1 2 462.597 0.854 20 30 JCEDLO C[NH+](C)CCNC(=O)C[C@H]1SC(=Nc2ccccc2C#N)N([C@H]2CCS(=O)(=O)C2)C1=O ZINC000730443531 1069751253 /nfs/dbraw/zinc/75/12/53/1069751253.db2.gz OZNKEQDFNICYGX-DOTOQJQBSA-N 1 2 463.585 0.745 20 30 JCEDLO C[NH+](C)CCNC(=O)CC1SC(=Nc2ccccc2C#N)N([C@H]2CCS(=O)(=O)C2)C1=O ZINC000730443531 1069751234 /nfs/dbraw/zinc/75/12/34/1069751234.db2.gz OZNKEQDFNICYGX-DOTOQJQBSA-N 1 2 463.585 0.745 20 30 JCEDLO C[NH+](C)CCNC(=O)C[C@H]1SC(=Nc2ccccc2C#N)N([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000730443533 1069751215 /nfs/dbraw/zinc/75/12/15/1069751215.db2.gz OZNKEQDFNICYGX-NVXWUHKLSA-N 1 2 463.585 0.745 20 30 JCEDLO C[NH+](C)CCNC(=O)CC1SC(=Nc2ccccc2C#N)N([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000730443533 1069751203 /nfs/dbraw/zinc/75/12/03/1069751203.db2.gz OZNKEQDFNICYGX-NVXWUHKLSA-N 1 2 463.585 0.745 20 30 JCEDLO C[NH+](C)CCNC(=O)C[C@@H]1SC(=Nc2ccccc2C#N)N([C@H]2CCS(=O)(=O)C2)C1=O ZINC000730443535 1069751350 /nfs/dbraw/zinc/75/13/50/1069751350.db2.gz OZNKEQDFNICYGX-RDJZCZTQSA-N 1 2 463.585 0.745 20 30 JCEDLO C[NH+](C)CCNC(=O)CC1SC(=Nc2ccccc2C#N)N([C@H]2CCS(=O)(=O)C2)C1=O ZINC000730443535 1069751336 /nfs/dbraw/zinc/75/13/36/1069751336.db2.gz OZNKEQDFNICYGX-RDJZCZTQSA-N 1 2 463.585 0.745 20 30 JCEDLO C[NH+](C)CCNC(=O)C[C@@H]1SC(=Nc2ccccc2C#N)N([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000730443536 1069751509 /nfs/dbraw/zinc/75/15/09/1069751509.db2.gz OZNKEQDFNICYGX-WBVHZDCISA-N 1 2 463.585 0.745 20 30 JCEDLO C[NH+](C)CCNC(=O)CC1SC(=Nc2ccccc2C#N)N([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000730443536 1069751499 /nfs/dbraw/zinc/75/14/99/1069751499.db2.gz OZNKEQDFNICYGX-WBVHZDCISA-N 1 2 463.585 0.745 20 30 JCEDLO C[NH+](C)CCNC(=O)C[C@@H]1SC(=Nc2ccc(C(N)=O)cc2)N(Cc2nnc3n2CCCC3)C1=O ZINC000730444023 1069751064 /nfs/dbraw/zinc/75/10/64/1069751064.db2.gz UEBDTSJDMDXERX-KRWDZBQOSA-N 1 2 498.613 0.913 20 30 JCEDLO C[NH+](C)CCNC(=O)CC1SC(=Nc2ccc(C(N)=O)cc2)N(Cc2nnc3n2CCCC3)C1=O ZINC000730444023 1069751044 /nfs/dbraw/zinc/75/10/44/1069751044.db2.gz UEBDTSJDMDXERX-KRWDZBQOSA-N 1 2 498.613 0.913 20 30 JCEDLO C[NH+](C)CCNC(=O)C[C@H]1SC(=Nc2ccc(C(N)=O)cc2)N(Cc2nnc3n2CCCC3)C1=O ZINC000730444026 1069751107 /nfs/dbraw/zinc/75/11/07/1069751107.db2.gz UEBDTSJDMDXERX-QGZVFWFLSA-N 1 2 498.613 0.913 20 30 JCEDLO C[NH+](C)CCNC(=O)CC1SC(=Nc2ccc(C(N)=O)cc2)N(Cc2nnc3n2CCCC3)C1=O ZINC000730444026 1069751082 /nfs/dbraw/zinc/75/10/82/1069751082.db2.gz UEBDTSJDMDXERX-QGZVFWFLSA-N 1 2 498.613 0.913 20 30 JCEDLO COc1ccc(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2CCNC(C)=O)cc1F ZINC000730444116 1069751519 /nfs/dbraw/zinc/75/15/19/1069751519.db2.gz UVHYDLBZSCPTRC-KRWDZBQOSA-N 1 2 453.540 0.970 20 30 JCEDLO COc1ccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2CCNC(C)=O)cc1F ZINC000730444116 1069751515 /nfs/dbraw/zinc/75/15/15/1069751515.db2.gz UVHYDLBZSCPTRC-KRWDZBQOSA-N 1 2 453.540 0.970 20 30 JCEDLO COc1ccc(N=C2S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N2CCNC(C)=O)cc1F ZINC000730444133 1069751463 /nfs/dbraw/zinc/75/14/63/1069751463.db2.gz UVHYDLBZSCPTRC-QGZVFWFLSA-N 1 2 453.540 0.970 20 30 JCEDLO COc1ccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2CCNC(C)=O)cc1F ZINC000730444133 1069751454 /nfs/dbraw/zinc/75/14/54/1069751454.db2.gz UVHYDLBZSCPTRC-QGZVFWFLSA-N 1 2 453.540 0.970 20 30 JCEDLO COc1ccc(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cn1 ZINC000730444430 1069751536 /nfs/dbraw/zinc/75/15/36/1069751536.db2.gz YAUZFEOEYGCXLR-CABCVRRESA-N 1 2 469.589 0.277 20 30 JCEDLO COc1ccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cn1 ZINC000730444430 1069751529 /nfs/dbraw/zinc/75/15/29/1069751529.db2.gz YAUZFEOEYGCXLR-CABCVRRESA-N 1 2 469.589 0.277 20 30 JCEDLO COc1ccc(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@H]2CCS(=O)(=O)C2)cn1 ZINC000730444431 1069751379 /nfs/dbraw/zinc/75/13/79/1069751379.db2.gz YAUZFEOEYGCXLR-GJZGRUSLSA-N 1 2 469.589 0.277 20 30 JCEDLO COc1ccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@H]2CCS(=O)(=O)C2)cn1 ZINC000730444431 1069751368 /nfs/dbraw/zinc/75/13/68/1069751368.db2.gz YAUZFEOEYGCXLR-GJZGRUSLSA-N 1 2 469.589 0.277 20 30 JCEDLO COc1ccc(N=C2S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cn1 ZINC000730444432 1069751010 /nfs/dbraw/zinc/75/10/10/1069751010.db2.gz YAUZFEOEYGCXLR-HUUCEWRRSA-N 1 2 469.589 0.277 20 30 JCEDLO COc1ccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cn1 ZINC000730444432 1069750980 /nfs/dbraw/zinc/75/09/80/1069750980.db2.gz YAUZFEOEYGCXLR-HUUCEWRRSA-N 1 2 469.589 0.277 20 30 JCEDLO COc1ccc(N=C2S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@H]2CCS(=O)(=O)C2)cn1 ZINC000730444433 1069752013 /nfs/dbraw/zinc/75/20/13/1069752013.db2.gz YAUZFEOEYGCXLR-LSDHHAIUSA-N 1 2 469.589 0.277 20 30 JCEDLO COc1ccc(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@H]2CCS(=O)(=O)C2)cn1 ZINC000730444433 1069751998 /nfs/dbraw/zinc/75/19/98/1069751998.db2.gz YAUZFEOEYGCXLR-LSDHHAIUSA-N 1 2 469.589 0.277 20 30 JCEDLO COc1ccc(OC)c(N=C2S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1 ZINC000730444443 1069752111 /nfs/dbraw/zinc/75/21/11/1069752111.db2.gz YHEYGLGIGHMXOH-KBXCAEBGSA-N 1 2 498.627 0.890 20 30 JCEDLO COc1ccc(OC)c(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1 ZINC000730444443 1069752100 /nfs/dbraw/zinc/75/21/00/1069752100.db2.gz YHEYGLGIGHMXOH-KBXCAEBGSA-N 1 2 498.627 0.890 20 30 JCEDLO COc1ccc(OC)c(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1 ZINC000730444444 1069752240 /nfs/dbraw/zinc/75/22/40/1069752240.db2.gz YHEYGLGIGHMXOH-KDOFPFPSSA-N 1 2 498.627 0.890 20 30 JCEDLO COc1ccc(OC)c(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1 ZINC000730444444 1069752228 /nfs/dbraw/zinc/75/22/28/1069752228.db2.gz YHEYGLGIGHMXOH-KDOFPFPSSA-N 1 2 498.627 0.890 20 30 JCEDLO COc1ccc(OC)c(N=C2S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1 ZINC000730444445 1069752063 /nfs/dbraw/zinc/75/20/63/1069752063.db2.gz YHEYGLGIGHMXOH-KSSFIOAISA-N 1 2 498.627 0.890 20 30 JCEDLO COc1ccc(OC)c(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1 ZINC000730444445 1069752046 /nfs/dbraw/zinc/75/20/46/1069752046.db2.gz YHEYGLGIGHMXOH-KSSFIOAISA-N 1 2 498.627 0.890 20 30 JCEDLO COc1ccc(OC)c(N=C2S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1 ZINC000730444446 1069752162 /nfs/dbraw/zinc/75/21/62/1069752162.db2.gz YHEYGLGIGHMXOH-RDTXWAMCSA-N 1 2 498.627 0.890 20 30 JCEDLO COc1ccc(OC)c(N=C2SC(CC(=O)NCC[NH+](C)C)C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1 ZINC000730444446 1069752147 /nfs/dbraw/zinc/75/21/47/1069752147.db2.gz YHEYGLGIGHMXOH-RDTXWAMCSA-N 1 2 498.627 0.890 20 30 JCEDLO COc1ccccc1N=C1S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N1[C@@H]1CCS(=O)(=O)C1 ZINC000730444459 1069752206 /nfs/dbraw/zinc/75/22/06/1069752206.db2.gz MQJBPAGYFWIHAG-PBHICJAKSA-N 1 2 468.601 0.882 20 30 JCEDLO COc1ccccc1N=C1SC(CC(=O)NCC[NH+](C)C)C(=O)N1[C@@H]1CCS(=O)(=O)C1 ZINC000730444459 1069752195 /nfs/dbraw/zinc/75/21/95/1069752195.db2.gz MQJBPAGYFWIHAG-PBHICJAKSA-N 1 2 468.601 0.882 20 30 JCEDLO COc1ccccc1N=C1S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N1[C@@H]1CCS(=O)(=O)C1 ZINC000730444460 1069751833 /nfs/dbraw/zinc/75/18/33/1069751833.db2.gz MQJBPAGYFWIHAG-RHSMWYFYSA-N 1 2 468.601 0.882 20 30 JCEDLO COc1ccccc1N=C1SC(CC(=O)NCC[NH+](C)C)C(=O)N1[C@@H]1CCS(=O)(=O)C1 ZINC000730444460 1069751813 /nfs/dbraw/zinc/75/18/13/1069751813.db2.gz MQJBPAGYFWIHAG-RHSMWYFYSA-N 1 2 468.601 0.882 20 30 JCEDLO COc1ccccc1N=C1S[C@H](CC(=O)NCC[NH+](C)C)C(=O)N1[C@H]1CCS(=O)(=O)C1 ZINC000730444461 1069752136 /nfs/dbraw/zinc/75/21/36/1069752136.db2.gz MQJBPAGYFWIHAG-WMLDXEAASA-N 1 2 468.601 0.882 20 30 JCEDLO COc1ccccc1N=C1SC(CC(=O)NCC[NH+](C)C)C(=O)N1[C@H]1CCS(=O)(=O)C1 ZINC000730444461 1069752129 /nfs/dbraw/zinc/75/21/29/1069752129.db2.gz MQJBPAGYFWIHAG-WMLDXEAASA-N 1 2 468.601 0.882 20 30 JCEDLO COc1ccccc1N=C1S[C@@H](CC(=O)NCC[NH+](C)C)C(=O)N1[C@H]1CCS(=O)(=O)C1 ZINC000730444462 1069752256 /nfs/dbraw/zinc/75/22/56/1069752256.db2.gz MQJBPAGYFWIHAG-YOEHRIQHSA-N 1 2 468.601 0.882 20 30 JCEDLO COc1ccccc1N=C1SC(CC(=O)NCC[NH+](C)C)C(=O)N1[C@H]1CCS(=O)(=O)C1 ZINC000730444462 1069752251 /nfs/dbraw/zinc/75/22/51/1069752251.db2.gz MQJBPAGYFWIHAG-YOEHRIQHSA-N 1 2 468.601 0.882 20 30 JCEDLO C[NH+](C)CCNC(=O)C[C@@H]1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N(C2CCC2)C1=O ZINC000730463658 1069751949 /nfs/dbraw/zinc/75/19/49/1069751949.db2.gz ZUAZYJZABUGRKI-DVCONVQISA-N 1 2 467.617 0.754 20 30 JCEDLO C[NH+](C)CCNC(=O)C[C@H]1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N(C2CCC2)C1=O ZINC000730463659 1069752835 /nfs/dbraw/zinc/75/28/35/1069752835.db2.gz ZUAZYJZABUGRKI-HLGQQVFSSA-N 1 2 467.617 0.754 20 30 JCEDLO C[NH+](C)CCNC(=O)C[C@H]1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N(C2CCC2)C1=O ZINC000730463660 1069752754 /nfs/dbraw/zinc/75/27/54/1069752754.db2.gz ZUAZYJZABUGRKI-LRWZUSMTSA-N 1 2 467.617 0.754 20 30 JCEDLO C[NH+](C)CCNC(=O)C[C@@H]1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N(C2CCC2)C1=O ZINC000730463661 1069752957 /nfs/dbraw/zinc/75/29/57/1069752957.db2.gz ZUAZYJZABUGRKI-OLRQPGBRSA-N 1 2 467.617 0.754 20 30 JCEDLO C[NH+](C)CCNC(=O)C[C@@H]1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N(Cc2cocn2)C1=O ZINC000730723276 1069774699 /nfs/dbraw/zinc/77/46/99/1069774699.db2.gz GEWNZKOYPUMNSO-DVCONVQISA-N 1 2 494.599 0.390 20 30 JCEDLO C[NH+](C)CCNC(=O)CC1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N(Cc2cocn2)C1=O ZINC000730723276 1069774690 /nfs/dbraw/zinc/77/46/90/1069774690.db2.gz GEWNZKOYPUMNSO-DVCONVQISA-N 1 2 494.599 0.390 20 30 JCEDLO C[NH+](C)CCNC(=O)C[C@H]1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N(Cc2cocn2)C1=O ZINC000730723281 1069774458 /nfs/dbraw/zinc/77/44/58/1069774458.db2.gz GEWNZKOYPUMNSO-HLGQQVFSSA-N 1 2 494.599 0.390 20 30 JCEDLO C[NH+](C)CCNC(=O)CC1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N(Cc2cocn2)C1=O ZINC000730723281 1069774430 /nfs/dbraw/zinc/77/44/30/1069774430.db2.gz GEWNZKOYPUMNSO-HLGQQVFSSA-N 1 2 494.599 0.390 20 30 JCEDLO C[NH+](C)CCNC(=O)C[C@H]1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N(Cc2cocn2)C1=O ZINC000730723284 1069774495 /nfs/dbraw/zinc/77/44/95/1069774495.db2.gz GEWNZKOYPUMNSO-LRWZUSMTSA-N 1 2 494.599 0.390 20 30 JCEDLO C[NH+](C)CCNC(=O)CC1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N(Cc2cocn2)C1=O ZINC000730723284 1069774479 /nfs/dbraw/zinc/77/44/79/1069774479.db2.gz GEWNZKOYPUMNSO-LRWZUSMTSA-N 1 2 494.599 0.390 20 30 JCEDLO C[NH+](C)CCNC(=O)C[C@@H]1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N(Cc2cocn2)C1=O ZINC000730723286 1069774668 /nfs/dbraw/zinc/77/46/68/1069774668.db2.gz GEWNZKOYPUMNSO-OLRQPGBRSA-N 1 2 494.599 0.390 20 30 JCEDLO C[NH+](C)CCNC(=O)CC1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N(Cc2cocn2)C1=O ZINC000730723286 1069774663 /nfs/dbraw/zinc/77/46/63/1069774663.db2.gz GEWNZKOYPUMNSO-OLRQPGBRSA-N 1 2 494.599 0.390 20 30 JCEDLO C#CCOc1cccc(NC(=O)C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000731124835 1069793887 /nfs/dbraw/zinc/79/38/87/1069793887.db2.gz NNAPOBLCMDRXLR-UHFFFAOYSA-N 1 2 471.539 0.300 20 30 JCEDLO C#CCOc1ccc(NC(=O)C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000731125141 1069798251 /nfs/dbraw/zinc/79/82/51/1069798251.db2.gz ZWWWQFYOMIWOIZ-UHFFFAOYSA-N 1 2 471.539 0.300 20 30 JCEDLO O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NCc1ccccc1OCC[NH+]1CCOCC1 ZINC000743936968 1069882951 /nfs/dbraw/zinc/88/29/51/1069882951.db2.gz JKOXNKPICKVYDH-UHFFFAOYSA-N 1 2 458.540 0.753 20 30 JCEDLO C#CCC[NH+]1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)cc(OC)c2OC)CC1 ZINC000744366179 1069887338 /nfs/dbraw/zinc/88/73/38/1069887338.db2.gz FQRDEZBTEIUWLE-UHFFFAOYSA-N 1 2 451.545 0.506 20 30 JCEDLO C=CCn1c(=O)n(CC=C)c(=O)n(C[NH+]2CCC(C(=O)NCCc3cccs3)CC2)c1=O ZINC000745167536 1069899796 /nfs/dbraw/zinc/89/97/96/1069899796.db2.gz GETHXJZKMZZMBI-UHFFFAOYSA-N 1 2 459.572 0.634 20 30 JCEDLO C=CCN1C(=S)N=NC1Cc1csc(NC(=O)[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)n1 ZINC000746391464 1069921050 /nfs/dbraw/zinc/92/10/50/1069921050.db2.gz GIHYLMSARSSGKK-AWEZNQCLSA-N 1 2 477.616 0.919 20 30 JCEDLO C=CCN1C(=S)N=NC1Cc1csc(NC(=O)[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)n1 ZINC000746391466 1069920928 /nfs/dbraw/zinc/92/09/28/1069920928.db2.gz GIHYLMSARSSGKK-CQSZACIVSA-N 1 2 477.616 0.919 20 30 JCEDLO O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)NCCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000748241470 1070790444 /nfs/dbraw/zinc/79/04/44/1070790444.db2.gz HBGVXNVWYOORRO-UHFFFAOYSA-N 1 2 484.582 0.755 20 30 JCEDLO O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)NCCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000748243143 1070789462 /nfs/dbraw/zinc/78/94/62/1070789462.db2.gz ZNCSBWRBVLCFFF-UHFFFAOYSA-N 1 2 470.555 0.365 20 30 JCEDLO CCOC(=O)N1CCC[N@@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000748308121 1070791879 /nfs/dbraw/zinc/79/18/79/1070791879.db2.gz SMDJCADUOJEVDQ-UHFFFAOYSA-N 1 2 463.560 0.555 20 30 JCEDLO CCOC(=O)N1CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000748308121 1070791864 /nfs/dbraw/zinc/79/18/64/1070791864.db2.gz SMDJCADUOJEVDQ-UHFFFAOYSA-N 1 2 463.560 0.555 20 30 JCEDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)CC1 ZINC000750964208 1071152540 /nfs/dbraw/zinc/15/25/40/1071152540.db2.gz ZIMGGOCVQUPYEX-HSZRJFAPSA-N 1 2 473.497 0.351 20 30 JCEDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)CC1 ZINC000750964215 1071152624 /nfs/dbraw/zinc/15/26/24/1071152624.db2.gz ZIMGGOCVQUPYEX-QHCPKHFHSA-N 1 2 473.497 0.351 20 30 JCEDLO O=C(C/N=C1/NS(=O)(=O)c2ccccc21)OCC(=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000791259054 1070070128 /nfs/dbraw/zinc/07/01/28/1070070128.db2.gz HWJWAJSBKJUJTM-UHFFFAOYSA-N 1 2 462.553 0.674 20 30 JCEDLO N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000794250707 1070106561 /nfs/dbraw/zinc/10/65/61/1070106561.db2.gz OYPPCQDQLZKGOO-UHFFFAOYSA-N 1 2 486.550 0.528 20 30 JCEDLO N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CC[NH+](Cc3cccs3)CC2)cc1 ZINC000794251148 1070106426 /nfs/dbraw/zinc/10/64/26/1070106426.db2.gz VYUZRHVBGZPPOW-UHFFFAOYSA-N 1 2 462.553 0.786 20 30 JCEDLO N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000794251462 1070106455 /nfs/dbraw/zinc/10/64/55/1070106455.db2.gz XTPAUVSEBCMCLV-UHFFFAOYSA-N 1 2 472.523 0.851 20 30 JCEDLO C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2C[NH+]2CCOCC2)c1 ZINC000805698716 1070133745 /nfs/dbraw/zinc/13/37/45/1070133745.db2.gz NHBAWSPDCREKMZ-UHFFFAOYSA-N 1 2 485.562 0.904 20 30 JCEDLO N#Cc1ccccc1S(=O)(=O)NCC(=O)OCC(=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000805942127 1070139810 /nfs/dbraw/zinc/13/98/10/1070139810.db2.gz HSYYKHWIVDPVHQ-UHFFFAOYSA-N 1 2 462.553 0.786 20 30 JCEDLO N#Cc1ccccc1S(=O)(=O)NCC(=O)OCC(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000805942614 1070139662 /nfs/dbraw/zinc/13/96/62/1070139662.db2.gz PSEITTVMQXSSHQ-UHFFFAOYSA-N 1 2 486.550 0.528 20 30 JCEDLO C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000811833702 1070218393 /nfs/dbraw/zinc/21/83/93/1070218393.db2.gz NPUAAZLIGSUUCL-UHFFFAOYSA-N 1 2 485.562 0.904 20 30 JCEDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC000818060381 1070303154 /nfs/dbraw/zinc/30/31/54/1070303154.db2.gz XMRHNJPYFOYCCZ-UHFFFAOYSA-N 1 2 468.543 0.531 20 30 JCEDLO C=CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)c1 ZINC000820839632 1070336066 /nfs/dbraw/zinc/33/60/66/1070336066.db2.gz OJIBEKKICGRJJD-UHFFFAOYSA-N 1 2 499.553 0.333 20 30 JCEDLO N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)c1 ZINC000825139587 1070386263 /nfs/dbraw/zinc/38/62/63/1070386263.db2.gz YPJPNJXLPKKIIE-UHFFFAOYSA-N 1 2 472.523 0.851 20 30 JCEDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)CC1 ZINC000830017096 1071290706 /nfs/dbraw/zinc/29/07/06/1071290706.db2.gz VBDOOZURZDRHQM-UHFFFAOYSA-N 1 2 462.470 0.721 20 30 JCEDLO C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCN(c4[nH+]cnc5c4cnn5C)CC3)cc2C1=O ZINC000853261041 1069970827 /nfs/dbraw/zinc/97/08/27/1069970827.db2.gz BTDPOHDRECYEDA-UHFFFAOYSA-N 1 2 489.492 0.651 20 30 JCEDLO C=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)cc1 ZINC000856434268 1070041681 /nfs/dbraw/zinc/04/16/81/1070041681.db2.gz XLIIQWNYUMKKLP-UHFFFAOYSA-N 1 2 499.553 0.333 20 30 JCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2Cc3cccnc3N3C[C@H](O)C[C@H]3C2)CC1 ZINC000856539847 1070047122 /nfs/dbraw/zinc/04/71/22/1070047122.db2.gz GZYYOLRVLNUZAJ-LEWJYISDSA-N 1 2 496.593 0.242 20 30 JCEDLO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2Cc3cccnc3N3C[C@H](O)C[C@H]3C2)CC1 ZINC000856539847 1070047111 /nfs/dbraw/zinc/04/71/11/1070047111.db2.gz GZYYOLRVLNUZAJ-LEWJYISDSA-N 1 2 496.593 0.242 20 30 JCEDLO O[C@@H]1C[C@H]2CN(CC#CC[N@@H+]3Cc4cccnc4N4C[C@H](O)C[C@H]4C3)Cc3cccnc3N2C1 ZINC000856555618 1070049908 /nfs/dbraw/zinc/04/99/08/1070049908.db2.gz FNCKWZYPZYHSAS-CJRSTVEYSA-N 1 2 460.582 0.691 20 30 JCEDLO O[C@@H]1C[C@H]2CN(CC#CC[N@H+]3Cc4cccnc4N4C[C@H](O)C[C@H]4C3)Cc3cccnc3N2C1 ZINC000856555618 1070049890 /nfs/dbraw/zinc/04/98/90/1070049890.db2.gz FNCKWZYPZYHSAS-CJRSTVEYSA-N 1 2 460.582 0.691 20 30 JCEDLO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000857567296 1070100351 /nfs/dbraw/zinc/10/03/51/1070100351.db2.gz MKPYEUPTFJQAOV-UHFFFAOYSA-N 1 2 478.513 0.777 20 30 JCEDLO C#CC[NH+]1CCN(CN2C(=S)N(CCCC)[C@H]3C=CC(S(=O)(=O)N4CCOCC4)=C[C@H]32)CC1 ZINC000914566003 1067851114 /nfs/dbraw/zinc/85/11/14/1067851114.db2.gz KWGLLOOLLUDSQI-FCHUYYIVSA-N 1 2 493.699 0.750 20 30 JCEDLO C#CC[NH+]1CCN(CN2C(=S)N(CCCC)[C@@H]3C=CC(S(=O)(=O)N4CCOCC4)=C[C@H]32)CC1 ZINC000914566004 1067851054 /nfs/dbraw/zinc/85/10/54/1067851054.db2.gz KWGLLOOLLUDSQI-FGZHOGPDSA-N 1 2 493.699 0.750 20 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C=CCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1OC ZINC000915269098 1067967537 /nfs/dbraw/zinc/96/75/37/1067967537.db2.gz KOBCYUPOZZBZDW-SOFGYWHQSA-N 1 2 464.588 0.910 20 30 JCEDLO C=CCOc1ccc(/C=C\C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1OC ZINC000915269099 1067967683 /nfs/dbraw/zinc/96/76/83/1067967683.db2.gz KOBCYUPOZZBZDW-VURMDHGXSA-N 1 2 464.588 0.910 20 30 JCEDLO NC(=O)c1ccc(C[NH+]2CCN(C(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)CC2)cc1 ZINC000915615231 1068031026 /nfs/dbraw/zinc/03/10/26/1068031026.db2.gz RYFSJNAQYUEVHP-UHFFFAOYSA-N 1 2 455.540 0.559 20 30 JCEDLO CCOC(=O)N[C@@H]1CCC[N@@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000915682564 1068035562 /nfs/dbraw/zinc/03/55/62/1068035562.db2.gz HYQVXCJLYWCPIL-GOSISDBHSA-N 1 2 463.560 0.602 20 30 JCEDLO CCOC(=O)N[C@@H]1CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000915682564 1068035551 /nfs/dbraw/zinc/03/55/51/1068035551.db2.gz HYQVXCJLYWCPIL-GOSISDBHSA-N 1 2 463.560 0.602 20 30 JCEDLO CCOC(=O)N[C@H]1CCC[N@@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000915682567 1068035379 /nfs/dbraw/zinc/03/53/79/1068035379.db2.gz HYQVXCJLYWCPIL-SFHVURJKSA-N 1 2 463.560 0.602 20 30 JCEDLO CCOC(=O)N[C@H]1CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000915682567 1068035362 /nfs/dbraw/zinc/03/53/62/1068035362.db2.gz HYQVXCJLYWCPIL-SFHVURJKSA-N 1 2 463.560 0.602 20 30 JCEDLO N#CCOc1cccc(NC(=O)C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000915774981 1068056744 /nfs/dbraw/zinc/05/67/44/1068056744.db2.gz NIXXMTSCFDUWMV-UHFFFAOYSA-N 1 2 472.527 0.191 20 30 JCEDLO N#Cc1cccnc1NCCNC(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000916515885 1068113672 /nfs/dbraw/zinc/11/36/72/1068113672.db2.gz AIZFPKVCRXCQNP-UHFFFAOYSA-N 1 2 458.548 0.211 20 30 JCEDLO N#Cc1ccc(NCCNC(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)nc1 ZINC000916516361 1068113845 /nfs/dbraw/zinc/11/38/45/1068113845.db2.gz LWXSYMQIMPXYGC-UHFFFAOYSA-N 1 2 458.548 0.211 20 30 JCEDLO O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)NC[C@@]1([NH+]2CCOCC2)CCSC1 ZINC000917119863 1068197291 /nfs/dbraw/zinc/19/72/91/1068197291.db2.gz YYVLDSPMFPPLFL-FQEVSTJZSA-N 1 2 452.602 0.829 20 30 JCEDLO O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)NC[C@]1([NH+]2CCOCC2)CCSC1 ZINC000917119864 1068197308 /nfs/dbraw/zinc/19/73/08/1068197308.db2.gz YYVLDSPMFPPLFL-HXUWFJFHSA-N 1 2 452.602 0.829 20 30 JCEDLO NC(=O)c1ccc(C[NH+]2CCN(C(=O)CCC/N=C3/NS(=O)(=O)c4ccccc43)CC2)cc1 ZINC000917172445 1068208226 /nfs/dbraw/zinc/20/82/26/1068208226.db2.gz KAMTWVPGLIAIKU-UHFFFAOYSA-N 1 2 469.567 0.949 20 30 JCEDLO C=CCn1c(=O)n(CC=C)c(=O)n(C[NH+]2CCC(C(=O)NCc3ccc(C)c(F)c3)CC2)c1=O ZINC000917457524 1068278519 /nfs/dbraw/zinc/27/85/19/1068278519.db2.gz ITXLLHOQWZDLOF-UHFFFAOYSA-N 1 2 471.533 0.977 20 30 JCEDLO C=CCn1c(=O)n(CC=C)c(=O)n(C[NH+]2CCC(C(=O)NCc3ccc(F)cc3)CC2)c1=O ZINC000917471902 1068282443 /nfs/dbraw/zinc/28/24/43/1068282443.db2.gz PGFIAQUDRDWLCF-UHFFFAOYSA-N 1 2 457.506 0.669 20 30 JCEDLO C=CCn1c(=O)n(CC=C)c(=O)n(C[N@@H+]2CCC[C@H](C(=O)Nc3ccc(Cl)cn3)C2)c1=O ZINC000917478066 1068278294 /nfs/dbraw/zinc/27/82/94/1068278294.db2.gz OSQKRQWSIBXZCG-HNNXBMFYSA-N 1 2 460.922 0.900 20 30 JCEDLO C=CCn1c(=O)n(CC=C)c(=O)n(C[N@H+]2CCC[C@H](C(=O)Nc3ccc(Cl)cn3)C2)c1=O ZINC000917478066 1068278292 /nfs/dbraw/zinc/27/82/92/1068278292.db2.gz OSQKRQWSIBXZCG-HNNXBMFYSA-N 1 2 460.922 0.900 20 30 JCEDLO C=CCn1c(=O)n(CC=C)c(=O)n(C[N@@H+]2CCC[C@@H](C(=O)Nc3ccc(Cl)cn3)C2)c1=O ZINC000917478068 1068278562 /nfs/dbraw/zinc/27/85/62/1068278562.db2.gz OSQKRQWSIBXZCG-OAHLLOKOSA-N 1 2 460.922 0.900 20 30 JCEDLO C=CCn1c(=O)n(CC=C)c(=O)n(C[N@H+]2CCC[C@@H](C(=O)Nc3ccc(Cl)cn3)C2)c1=O ZINC000917478068 1068278555 /nfs/dbraw/zinc/27/85/55/1068278555.db2.gz OSQKRQWSIBXZCG-OAHLLOKOSA-N 1 2 460.922 0.900 20 30 JCEDLO C=CCNS(=O)(=O)c1cc(C(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)ccc1F ZINC000918002274 1068346201 /nfs/dbraw/zinc/34/62/01/1068346201.db2.gz YEYKUYQJDGHNSP-UHFFFAOYSA-N 1 2 459.507 0.929 20 30 JCEDLO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1cccc(C(N)=O)c1 ZINC000918023523 1068347833 /nfs/dbraw/zinc/34/78/33/1068347833.db2.gz YMGQCIBFSZJOOH-UHFFFAOYSA-N 1 2 455.540 0.622 20 30 JCEDLO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1cccc(C(N)=O)c1 ZINC000918023523 1068347819 /nfs/dbraw/zinc/34/78/19/1068347819.db2.gz YMGQCIBFSZJOOH-UHFFFAOYSA-N 1 2 455.540 0.622 20 30 JCEDLO CCNC(=O)C[N@H+]1CCCN(C(=O)CCCCC/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC000918086805 1068358179 /nfs/dbraw/zinc/35/81/79/1068358179.db2.gz PXOBRTLBOTZHIB-UHFFFAOYSA-N 1 2 463.604 0.956 20 30 JCEDLO CCNC(=O)C[N@@H+]1CCCN(C(=O)CCCCC/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC000918086805 1068358165 /nfs/dbraw/zinc/35/81/65/1068358165.db2.gz PXOBRTLBOTZHIB-UHFFFAOYSA-N 1 2 463.604 0.956 20 30 JCEDLO CCCC[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCC[N@@H+](CC(=O)NCC)CC1 ZINC000918087972 1068358127 /nfs/dbraw/zinc/35/81/27/1068358127.db2.gz UXIRARJWQSVPBK-GOSISDBHSA-N 1 2 463.604 0.954 20 30 JCEDLO CCCC[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCC[N@H+](CC(=O)NCC)CC1 ZINC000918087972 1068358113 /nfs/dbraw/zinc/35/81/13/1068358113.db2.gz UXIRARJWQSVPBK-GOSISDBHSA-N 1 2 463.604 0.954 20 30 JCEDLO CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCC[N@@H+](CC(=O)NCC)CC1 ZINC000918087974 1068358298 /nfs/dbraw/zinc/35/82/98/1068358298.db2.gz UXIRARJWQSVPBK-SFHVURJKSA-N 1 2 463.604 0.954 20 30 JCEDLO CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCC[N@H+](CC(=O)NCC)CC1 ZINC000918087974 1068358280 /nfs/dbraw/zinc/35/82/80/1068358280.db2.gz UXIRARJWQSVPBK-SFHVURJKSA-N 1 2 463.604 0.954 20 30 JCEDLO CC(C)[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000918105941 1068359199 /nfs/dbraw/zinc/35/91/99/1068359199.db2.gz NZTUGPYMDSUCQH-IBGZPJMESA-N 1 2 471.587 0.478 20 30 JCEDLO O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000918107658 1068360204 /nfs/dbraw/zinc/36/02/04/1068360204.db2.gz SAVOKIGXQIUTOE-UHFFFAOYSA-N 1 2 457.560 0.234 20 30 JCEDLO C=CCn1c(=O)n(CC=C)c(=O)n(C[NH+]2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)c1=O ZINC000918181047 1068368214 /nfs/dbraw/zinc/36/82/14/1068368214.db2.gz PQRZNEVDDARNPL-UHFFFAOYSA-N 1 2 460.922 0.900 20 30 JCEDLO C#Cc1cccc(NC(=O)CNC(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000918237088 1068371465 /nfs/dbraw/zinc/37/14/65/1068371465.db2.gz MVHLEJMUPXDJCZ-UHFFFAOYSA-N 1 2 470.555 0.453 20 30 JCEDLO CC(C)[C@H](CNC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1)[NH+]1CCOCC1 ZINC000918252999 1068376720 /nfs/dbraw/zinc/37/67/20/1068376720.db2.gz MOKXXUZDTMDYQA-RPYJSOBJSA-N 1 2 479.603 0.911 20 30 JCEDLO CC(C)[C@H](CNC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1)[NH+]1CCOCC1 ZINC000918253000 1068376581 /nfs/dbraw/zinc/37/65/81/1068376581.db2.gz MOKXXUZDTMDYQA-UINQJLALSA-N 1 2 479.603 0.911 20 30 JCEDLO CC(C)[C@@H](CNC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1)[NH+]1CCOCC1 ZINC000918253003 1068376749 /nfs/dbraw/zinc/37/67/49/1068376749.db2.gz MOKXXUZDTMDYQA-XZSXMJNUSA-N 1 2 479.603 0.911 20 30 JCEDLO 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