smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@H+]1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1Cl ZINC000001342324 194098645 /nfs/dbraw/zinc/09/86/45/194098645.db2.gz FUUYRKDOAQNZMH-SFHVURJKSA-N 1 1 482.968 4.429 40 0 JIABMO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 ZINC000001374565 194109029 /nfs/dbraw/zinc/10/90/29/194109029.db2.gz RETVVOMMCVKTTJ-HSZRJFAPSA-N 1 1 462.554 4.060 40 0 JIABMO CC[C@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 ZINC000001374565 194109030 /nfs/dbraw/zinc/10/90/30/194109030.db2.gz RETVVOMMCVKTTJ-HSZRJFAPSA-N 1 1 462.554 4.060 40 0 JIABMO O=C(c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000004199831 194384249 /nfs/dbraw/zinc/38/42/49/194384249.db2.gz GPLHYXPUZDDDEK-PMPSAXMXSA-N 1 1 453.896 4.117 40 0 JIABMO CC[N@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC ZINC000012635517 195067082 /nfs/dbraw/zinc/06/70/82/195067082.db2.gz GEQKMYHGSIUMMO-OAQYLSRUSA-N 1 1 492.645 4.306 40 0 JIABMO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)[N@H+](C)C3CCCCC3)cc2c1 ZINC000057589541 195351351 /nfs/dbraw/zinc/35/13/51/195351351.db2.gz SRSAEKHMHUHKRJ-SANMLTNESA-N 1 1 486.620 4.488 40 0 JIABMO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)[N@@H+](C)C3CCCCC3)cc2c1 ZINC000057589541 195351353 /nfs/dbraw/zinc/35/13/53/195351353.db2.gz SRSAEKHMHUHKRJ-SANMLTNESA-N 1 1 486.620 4.488 40 0 JIABMO CC[NH+](CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)c1ccccc1OC ZINC000059417226 195399685 /nfs/dbraw/zinc/39/96/85/195399685.db2.gz ILANMTZSNLMINB-UHFFFAOYSA-N 1 1 493.585 4.317 40 0 JIABMO Cc1ccc2c(c1C)NC(=O)[C@]21[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000096402891 130079322 /nfs/dbraw/zinc/07/93/22/130079322.db2.gz SWIKMMFFIIJRSK-ZVVFGRKBSA-N 1 1 470.356 4.041 40 0 JIABMO COC(=O)[C@]1(c2ccc(N(C)C)cc2OC)C[C@H]2CCC[N@@H+](C2)CCc2c3ccccc3[nH]c21 ZINC000005615920 524017878 /nfs/dbraw/zinc/01/78/78/524017878.db2.gz PIFNLEHBGRNRKU-GDJIYFAZSA-N 1 1 461.606 4.360 40 0 JIABMO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 ZINC000019822992 524057904 /nfs/dbraw/zinc/05/79/04/524057904.db2.gz KOPHSMQEMMINPX-NRFANRHFSA-N 1 1 492.689 4.251 40 0 JIABMO C[C@H](NC(=O)C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000044857129 524912818 /nfs/dbraw/zinc/91/28/18/524912818.db2.gz QIINRQNVUHJIHG-HNNXBMFYSA-N 1 1 469.434 4.486 40 0 JIABMO Cc1cc(C)c2cc(CN(CCC[NH+]3CCOCC3)C(=S)Nc3ccccc3)c(=O)[nH]c2c1 ZINC000000874769 553811595 /nfs/dbraw/zinc/81/15/95/553811595.db2.gz WEBXFNFPZSRGIR-UHFFFAOYSA-N 1 1 464.635 4.066 40 0 JIABMO COc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 ZINC000000875544 553812642 /nfs/dbraw/zinc/81/26/42/553812642.db2.gz DHDIISBYUHLFHJ-UHFFFAOYSA-N 1 1 494.661 4.075 40 0 JIABMO Cc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 ZINC000000878524 553814431 /nfs/dbraw/zinc/81/44/31/553814431.db2.gz QAZXFKWKJWKVSO-UHFFFAOYSA-N 1 1 478.662 4.375 40 0 JIABMO Cc1cccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3ccc(C)cc3[nH]c2=O)c1 ZINC000000884876 553823281 /nfs/dbraw/zinc/82/32/81/553823281.db2.gz WTCSBACSSNUUNV-UHFFFAOYSA-N 1 1 464.635 4.066 40 0 JIABMO Cc1cccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1 ZINC000000884891 553823290 /nfs/dbraw/zinc/82/32/90/553823290.db2.gz YMQIEXFRMOZPPK-UHFFFAOYSA-N 1 1 478.662 4.375 40 0 JIABMO O=C1NC(=O)C(c2ccccc2)(c2ccccc2)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CC[N@@H+]3C[C@H]12 ZINC000005520211 554491929 /nfs/dbraw/zinc/49/19/29/554491929.db2.gz HRBVQTQZRSPFFC-GNKBHMEESA-N 1 1 461.565 4.346 40 0 JIABMO O=C1NC(=O)C(c2ccccc2)(c2ccccc2)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CC[N@H+]3C[C@H]12 ZINC000005520211 554491930 /nfs/dbraw/zinc/49/19/30/554491930.db2.gz HRBVQTQZRSPFFC-GNKBHMEESA-N 1 1 461.565 4.346 40 0 JIABMO CCC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499624 555433420 /nfs/dbraw/zinc/43/34/20/555433420.db2.gz XWMYOKVFLVFKLY-QHCPKHFHSA-N 1 1 452.603 4.064 40 0 JIABMO CCC[C@H](c1nnnn1CC(=O)OCC)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500165 555437251 /nfs/dbraw/zinc/43/72/51/555437251.db2.gz YQPZRSBRPGZCGP-HSZRJFAPSA-N 1 1 480.613 4.062 40 0 JIABMO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCCC3)ccc2Cl)c(C)c1 ZINC000013669732 555559921 /nfs/dbraw/zinc/55/99/21/555559921.db2.gz ANADPIOZTIXYSX-UHFFFAOYSA-N 1 1 464.031 4.363 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000020105532 555639070 /nfs/dbraw/zinc/63/90/70/555639070.db2.gz FTDHOOYQHIPNMS-UHFFFAOYSA-N 1 1 460.559 4.220 40 0 JIABMO CCOc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2c1 ZINC000020109226 555644931 /nfs/dbraw/zinc/64/49/31/555644931.db2.gz MTPQZNIZTVDUIM-UHFFFAOYSA-N 1 1 499.011 4.337 40 0 JIABMO COc1cccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)c1 ZINC000014277117 555785054 /nfs/dbraw/zinc/78/50/54/555785054.db2.gz WBQUVKQWYVUWIK-UHFFFAOYSA-N 1 1 478.593 4.283 40 0 JIABMO CCOC(=O)c1c(NC(=O)C[NH+]2C[C@@H](C)C[C@H](C)C2)sc2c1CCN(Cc1ccccc1)C2 ZINC000022705980 555943165 /nfs/dbraw/zinc/94/31/65/555943165.db2.gz IHTFCKCMSUHVFC-OALUTQOASA-N 1 1 469.651 4.400 40 0 JIABMO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC[NH+]2CCC(C)CC2)ccc1Cl ZINC000022914001 555968977 /nfs/dbraw/zinc/96/89/77/555968977.db2.gz FYAFFCJJROYYKQ-UHFFFAOYSA-N 1 1 464.031 4.301 40 0 JIABMO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 ZINC000013064525 556261898 /nfs/dbraw/zinc/26/18/98/556261898.db2.gz PABKTHJDIQFNHI-QFIPXVFZSA-N 1 1 492.580 4.069 40 0 JIABMO CC[C@@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 ZINC000013064525 556261899 /nfs/dbraw/zinc/26/18/99/556261899.db2.gz PABKTHJDIQFNHI-QFIPXVFZSA-N 1 1 492.580 4.069 40 0 JIABMO Cc1cccc2cc(C[N@H+](Cc3nnnn3Cc3ccc(F)cc3)C3CCCCC3)c(=O)[nH]c12 ZINC000013065574 556264116 /nfs/dbraw/zinc/26/41/16/556264116.db2.gz RVGNGBGITMJRGK-UHFFFAOYSA-N 1 1 460.557 4.345 40 0 JIABMO Cc1cccc2cc(C[N@@H+](Cc3nnnn3Cc3ccc(F)cc3)C3CCCCC3)c(=O)[nH]c12 ZINC000013065574 556264120 /nfs/dbraw/zinc/26/41/20/556264120.db2.gz RVGNGBGITMJRGK-UHFFFAOYSA-N 1 1 460.557 4.345 40 0 JIABMO COc1ccc(-c2coc3c(C)c(OCC[N@@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)ccc3c2=O)cc1 ZINC000028182396 556316144 /nfs/dbraw/zinc/31/61/44/556316144.db2.gz DBRSMOLDMNDUNW-RBBKRZOGSA-N 1 1 498.579 4.437 40 0 JIABMO Cc1cc2cc(CN(Cc3ccccc3)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2cc1Cl ZINC000019823312 556393364 /nfs/dbraw/zinc/39/33/64/556393364.db2.gz CDQYNSOBZHGQOC-UHFFFAOYSA-N 1 1 499.080 4.089 40 0 JIABMO Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000033871184 569636654 /nfs/dbraw/zinc/63/66/54/569636654.db2.gz IOWYQQPKKPAEHG-SYSFZUQMSA-N 1 1 470.356 4.041 40 0 JIABMO Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000033871184 569636655 /nfs/dbraw/zinc/63/66/55/569636655.db2.gz IOWYQQPKKPAEHG-SYSFZUQMSA-N 1 1 470.356 4.041 40 0 JIABMO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000033937268 569638868 /nfs/dbraw/zinc/63/88/68/569638868.db2.gz BPUVHDYMFIXGEP-ISKFKSNPSA-N 1 1 464.614 4.288 40 0 JIABMO Cc1ccc(C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@]3(c4cc(C)ccc4NC3=O)[C@@]23c2ccccc2NC3=O)cc1 ZINC000035806737 569711513 /nfs/dbraw/zinc/71/15/13/569711513.db2.gz PICJIFBNVOJSFY-UAPGQXJBSA-N 1 1 477.564 4.318 40 0 JIABMO Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O ZINC000101343398 569793721 /nfs/dbraw/zinc/79/37/21/569793721.db2.gz IOWYQQPKKPAEHG-OETAKHSWSA-N 1 1 470.356 4.041 40 0 JIABMO Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O ZINC000101343398 569793722 /nfs/dbraw/zinc/79/37/22/569793722.db2.gz IOWYQQPKKPAEHG-OETAKHSWSA-N 1 1 470.356 4.041 40 0 JIABMO Cc1c(NC(=O)C2CC[NH+](Cc3c(F)cccc3Cl)CC2)c(=O)n(-c2ccccc2)n1C ZINC000039760175 569811581 /nfs/dbraw/zinc/81/15/81/569811581.db2.gz CPSYJWRCCGAEIA-UHFFFAOYSA-N 1 1 456.949 4.128 40 0 JIABMO Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H]1CCC[N@H+](Cc2ccc(Cl)cc2Cl)C1 ZINC000225907859 570027059 /nfs/dbraw/zinc/02/70/59/570027059.db2.gz LPSBLBFGSVLCJR-KRWDZBQOSA-N 1 1 484.449 4.403 40 0 JIABMO Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H]1CCC[N@@H+](Cc2ccc(Cl)cc2Cl)C1 ZINC000225907859 570027060 /nfs/dbraw/zinc/02/70/60/570027060.db2.gz LPSBLBFGSVLCJR-KRWDZBQOSA-N 1 1 484.449 4.403 40 0 JIABMO CCN(CC(=O)NCCCNc1cc[nH+]c2cc(Cl)ccc12)S(=O)(=O)c1cc(C)ccc1C ZINC000225932301 570028274 /nfs/dbraw/zinc/02/82/74/570028274.db2.gz BBGNTHLJLFGYCC-UHFFFAOYSA-N 1 1 489.041 4.134 40 0 JIABMO O=C(c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1)N1CCN(c2ccccc2F)CC1 ZINC000408926004 570078436 /nfs/dbraw/zinc/07/84/36/570078436.db2.gz WNRZJIYFOIAVPR-UHFFFAOYSA-N 1 1 472.608 4.106 40 0 JIABMO C=C1[NH+]=C(SCc2ccccc2)N[C@@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000408991922 570094390 /nfs/dbraw/zinc/09/43/90/570094390.db2.gz RMPXGHOMCVGKIK-NRFANRHFSA-N 1 1 456.564 4.483 40 0 JIABMO Cc1ccccc1C[N@H+]1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)NC(C)C)C(=O)C1 ZINC000253396723 570096119 /nfs/dbraw/zinc/09/61/19/570096119.db2.gz FABNEZWABQEEGE-UVMZWDBPSA-N 1 1 489.660 4.325 40 0 JIABMO Cc1ccccc1C[N@@H+]1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)NC(C)C)C(=O)C1 ZINC000253396723 570096120 /nfs/dbraw/zinc/09/61/20/570096120.db2.gz FABNEZWABQEEGE-UVMZWDBPSA-N 1 1 489.660 4.325 40 0 JIABMO COc1ccc(F)cc1-c1cccc(CC2(C(=O)NC[C@H]3CCC[N@@H+](C)C3)CCOCC2)c1 ZINC000257217674 570113463 /nfs/dbraw/zinc/11/34/63/570113463.db2.gz DAAVFCKULZBNBX-OAQYLSRUSA-N 1 1 454.586 4.299 40 0 JIABMO COCCOc1cc(C[N@@H+](CCOC)C[C@H](O)Cn2c3ccccc3c3ccccc32)ccc1OC ZINC000257222018 570114751 /nfs/dbraw/zinc/11/47/51/570114751.db2.gz DROFEBGLNNSBJV-QHCPKHFHSA-N 1 1 492.616 4.338 40 0 JIABMO C[N@H+]1CCC[C@@H](c2ccccc2CC2(C(=O)N3CCC(c4cnccn4)CC3)CCOCC2)C1 ZINC000257239287 570120063 /nfs/dbraw/zinc/12/00/63/570120063.db2.gz HORGMIGAXXPUMH-XMMPIXPASA-N 1 1 462.638 4.031 40 0 JIABMO CC(=O)Nc1cc(NC(=O)C[NH+]2CCC([C@@]3(C)CCCCN(C(C)C)C3=O)CC2)ccc1C ZINC000257260600 570126512 /nfs/dbraw/zinc/12/65/12/570126512.db2.gz LDNINKJHEHGPKP-AREMUKBSSA-N 1 1 456.631 4.031 40 0 JIABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccccc2)Cc2ccc(F)c(F)c2)C1 ZINC000257263742 570127547 /nfs/dbraw/zinc/12/75/47/570127547.db2.gz LRFLBTJOJFQQNU-JWQCQUIFSA-N 1 1 452.501 4.349 40 0 JIABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](Cc2ccccc2)Cc2ccc(F)c(F)c2)C1 ZINC000257263742 570127548 /nfs/dbraw/zinc/12/75/48/570127548.db2.gz LRFLBTJOJFQQNU-JWQCQUIFSA-N 1 1 452.501 4.349 40 0 JIABMO CCc1[nH+]ccn1CC(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1 ZINC000257284516 570134067 /nfs/dbraw/zinc/13/40/67/570134067.db2.gz PCYRXTJICDICHN-GOSISDBHSA-N 1 1 452.990 4.028 40 0 JIABMO COc1ccccc1-c1cc(C(=O)N2[C@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)[NH2+]3)n[nH]1 ZINC000257285786 570134397 /nfs/dbraw/zinc/13/43/97/570134397.db2.gz PIWZAHCWQRTFQQ-BCZLYHMXSA-N 1 1 456.590 4.442 40 0 JIABMO CC(=O)Nc1cc(NC(=O)C[N@H+]2CCC[C@]3(CN(c4ccc(Cl)cc4)C(=O)O3)CC2)ccc1C ZINC000257290396 570135738 /nfs/dbraw/zinc/13/57/38/570135738.db2.gz QCUWJEFIAKZRCF-RUZDIDTESA-N 1 1 484.984 4.427 40 0 JIABMO COc1cccc(-c2cnc(N(C)C)nc2[C@H]2CCC[N@@H+]2Cc2ccnc(N3CCCCC3)n2)c1 ZINC000257315532 570143076 /nfs/dbraw/zinc/14/30/76/570143076.db2.gz VBVRJXRSZDMRPR-XMMPIXPASA-N 1 1 473.625 4.336 40 0 JIABMO COc1cccc(-c2cnc(N(C)C)nc2[C@H]2CCC[N@H+]2Cc2ccnc(N3CCCCC3)n2)c1 ZINC000257315532 570143077 /nfs/dbraw/zinc/14/30/77/570143077.db2.gz VBVRJXRSZDMRPR-XMMPIXPASA-N 1 1 473.625 4.336 40 0 JIABMO CCCn1c(=O)oc2cc(NC(=O)C[N@@H+]3CC[C@]4(O)CCCC[C@@H]4[C@H]3c3ccc(OC)cc3)ccc21 ZINC000257330195 570147743 /nfs/dbraw/zinc/14/77/43/570147743.db2.gz XNHDHGZJTAPYQW-DUFKRMHYSA-N 1 1 493.604 4.320 40 0 JIABMO CCCn1c(=O)oc2cc(NC(=O)C[N@H+]3CC[C@]4(O)CCCC[C@@H]4[C@H]3c3ccc(OC)cc3)ccc21 ZINC000257330195 570147744 /nfs/dbraw/zinc/14/77/44/570147744.db2.gz XNHDHGZJTAPYQW-DUFKRMHYSA-N 1 1 493.604 4.320 40 0 JIABMO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@@H+]2CC(=O)Nc2cccc(F)c2C)c1 ZINC000257331196 570147952 /nfs/dbraw/zinc/14/79/52/570147952.db2.gz XRTVSODKFQLQQH-FXSPECFOSA-N 1 1 453.558 4.346 40 0 JIABMO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@H+]2CC(=O)Nc2cccc(F)c2C)c1 ZINC000257331196 570147953 /nfs/dbraw/zinc/14/79/53/570147953.db2.gz XRTVSODKFQLQQH-FXSPECFOSA-N 1 1 453.558 4.346 40 0 JIABMO COc1ccccc1C[N@H+]1CC[C@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@H]12 ZINC000306130445 570178191 /nfs/dbraw/zinc/17/81/91/570178191.db2.gz JGLFXZDYJLEOSF-SVEHJYQDSA-N 1 1 485.632 4.072 40 0 JIABMO O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000408548747 570194330 /nfs/dbraw/zinc/19/43/30/570194330.db2.gz UKOHVWIIXNBEDE-SANMLTNESA-N 1 1 461.587 4.012 40 0 JIABMO COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000408577462 570206156 /nfs/dbraw/zinc/20/61/56/570206156.db2.gz OTTCZOWKIOLQMV-UHFFFAOYSA-N 1 1 460.530 4.301 40 0 JIABMO CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020079945 521372503 /nfs/dbraw/zinc/37/25/03/521372503.db2.gz HHJHSHUREMVEFP-SANMLTNESA-N 1 1 499.663 4.184 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 ZINC000022428338 527370333 /nfs/dbraw/zinc/37/03/33/527370333.db2.gz VOTVTDSQBAUKTG-UHFFFAOYSA-N 1 1 495.004 4.346 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000020493675 527370499 /nfs/dbraw/zinc/37/04/99/527370499.db2.gz RXUOSMTXLHKRNV-UHFFFAOYSA-N 1 1 495.004 4.346 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 ZINC000020459254 527386492 /nfs/dbraw/zinc/38/64/92/527386492.db2.gz RLJYNNLYVHVRBG-UHFFFAOYSA-N 1 1 492.576 4.216 40 0 JIABMO CCc1ccccc1NC(=S)N(CCC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000000894879 553830918 /nfs/dbraw/zinc/83/09/18/553830918.db2.gz PCXLOHRBFYTORW-UHFFFAOYSA-N 1 1 478.662 4.320 40 0 JIABMO COc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)Nc3cc(C)ccc3C)cc2c1 ZINC000000920155 553852972 /nfs/dbraw/zinc/85/29/72/553852972.db2.gz AAPJTIMIQXPKRA-UHFFFAOYSA-N 1 1 494.661 4.075 40 0 JIABMO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)Nc3ccc(OC)cc3)cc2c1 ZINC000000924129 553859285 /nfs/dbraw/zinc/85/92/85/553859285.db2.gz HRIUFZNVELFWQB-UHFFFAOYSA-N 1 1 494.661 4.020 40 0 JIABMO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013498919 555426052 /nfs/dbraw/zinc/42/60/52/555426052.db2.gz LWQXWMWDEPZIHI-VWLOTQADSA-N 1 1 494.640 4.227 40 0 JIABMO CCC[C@H](c1nnnn1CCOC)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499623 555433569 /nfs/dbraw/zinc/43/35/69/555433569.db2.gz XWMYOKVFLVFKLY-HSZRJFAPSA-N 1 1 452.603 4.064 40 0 JIABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCC3)cc2c1 ZINC000013500668 555442551 /nfs/dbraw/zinc/44/25/51/555442551.db2.gz BHUVNVHGOLLKJI-ZCYQVOJMSA-N 1 1 494.640 4.234 40 0 JIABMO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@@H+](CCOc2ccc(-c3n[nH]cc3-c3ccccc3)c(O)c2)C1 ZINC000011866406 555842177 /nfs/dbraw/zinc/84/21/77/555842177.db2.gz IMWMUPXTXHAHKK-PZJWPPBQSA-N 1 1 468.557 4.109 40 0 JIABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Br)c3)cc2Cl)CC1 ZINC000016681583 556151146 /nfs/dbraw/zinc/15/11/46/556151146.db2.gz ZAYVRHKSBPCLIG-UHFFFAOYSA-N 1 1 481.847 4.371 40 0 JIABMO Cc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]c2c1 ZINC000019221974 556335659 /nfs/dbraw/zinc/33/56/59/556335659.db2.gz XMAQRGZIZIEXME-MHZLTWQESA-N 1 1 497.647 4.235 40 0 JIABMO Cc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 ZINC000019822627 556392102 /nfs/dbraw/zinc/39/21/02/556392102.db2.gz WFIWYIMIXYCJKR-UHFFFAOYSA-N 1 1 464.635 4.066 40 0 JIABMO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)N[C@H](C)c3ccccc3)cc2c1 ZINC000019822995 556392800 /nfs/dbraw/zinc/39/28/00/556392800.db2.gz KOPHSMQEMMINPX-OAQYLSRUSA-N 1 1 492.689 4.251 40 0 JIABMO Cc1ccc(C)c2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)cc12 ZINC000019824174 556395142 /nfs/dbraw/zinc/39/51/42/556395142.db2.gz PFEHQIPVRNUZDF-QFIPXVFZSA-N 1 1 492.689 4.305 40 0 JIABMO COc1cc2cc([C@H](c3nnnn3C3CCCC3)[N@H+](C)C3CCCCC3)c(=O)[nH]c2cc1OC ZINC000008586417 562940968 /nfs/dbraw/zinc/94/09/68/562940968.db2.gz NBOKFGRVUHMWFU-HSZRJFAPSA-N 1 1 466.586 4.001 40 0 JIABMO COc1cc2cc([C@H](c3nnnn3C3CCCC3)[N@@H+](C)C3CCCCC3)c(=O)[nH]c2cc1OC ZINC000008586417 562940970 /nfs/dbraw/zinc/94/09/70/562940970.db2.gz NBOKFGRVUHMWFU-HSZRJFAPSA-N 1 1 466.586 4.001 40 0 JIABMO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000033936977 569638258 /nfs/dbraw/zinc/63/82/58/569638258.db2.gz YXFQHQZSGNKVRM-RSXGOPAZSA-N 1 1 486.620 4.198 40 0 JIABMO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000033936977 569638259 /nfs/dbraw/zinc/63/82/59/569638259.db2.gz YXFQHQZSGNKVRM-RSXGOPAZSA-N 1 1 486.620 4.198 40 0 JIABMO O[C@H](C[N@@H+](Cc1ccccc1)C[C@H](O)[C@@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 ZINC000038211800 569801153 /nfs/dbraw/zinc/80/11/53/569801153.db2.gz STEPXTPIBUXRLE-BXCBQBLLSA-N 1 1 495.566 4.276 40 0 in-vitro JIABMO Cc1cc(O)c2c(C)c(CC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@H+]6CCCC[C@H]56)[C@@H]43)c(=O)oc2c1 ZINC000208205464 569874994 /nfs/dbraw/zinc/87/49/94/569874994.db2.gz YDOSEDYDFVVGHF-BBNYHPGRSA-N 1 1 462.590 4.080 40 0 JIABMO CC[N@H+]1CCC[C@@H]1CN1C(=O)[C@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 ZINC000408647140 569992247 /nfs/dbraw/zinc/99/22/47/569992247.db2.gz BDTSCNQTQWQMBA-WZRMCYSBSA-N 1 1 455.385 4.064 40 0 JIABMO O=C(Nc1ccc(OCCC[NH+]2CCOCC2)cc1)C1(c2ccccc2Cl)CCOCC1 ZINC000225577626 570007029 /nfs/dbraw/zinc/00/70/29/570007029.db2.gz QOEWVRIUPGCSMU-UHFFFAOYSA-N 1 1 458.986 4.128 40 0 JIABMO O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 ZINC000225584404 570007703 /nfs/dbraw/zinc/00/77/03/570007703.db2.gz YMBUPFRKUOKEFS-FQEVSTJZSA-N 1 1 473.976 4.239 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 ZINC000225746015 570019487 /nfs/dbraw/zinc/01/94/87/570019487.db2.gz RDKVJSWIHPPGBM-UHFFFAOYSA-N 1 1 490.610 4.084 40 0 JIABMO CC(C)C[C@@H](C(=O)N1CCCC2=C[C@H]3C[C@H](C[N@H+]4CCCC[C@@H]34)[C@H]21)N1Cc2ccccc2C1=O ZINC000257198496 570107280 /nfs/dbraw/zinc/10/72/80/570107280.db2.gz AQAZCFGOAGWBNN-BILQSEOESA-N 1 1 461.650 4.479 40 0 JIABMO CC(C)(C)OC(=O)N1C[C@@H](O)[C@H]([N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)C1 ZINC000257206796 570109986 /nfs/dbraw/zinc/10/99/86/570109986.db2.gz BEXMOGHRYALHCC-DNQXCXABSA-N 1 1 453.558 4.332 40 0 JIABMO COc1ccc(F)cc1-c1cccc(CC2(C(=O)NC[C@@H]3CCC[N@@H+](C)C3)CCOCC2)c1 ZINC000257217673 570113454 /nfs/dbraw/zinc/11/34/54/570113454.db2.gz DAAVFCKULZBNBX-NRFANRHFSA-N 1 1 454.586 4.299 40 0 JIABMO COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3[N@H+]2CC2(O)CCN(c3cccc(F)c3)CC2)cc1 ZINC000257240216 570120175 /nfs/dbraw/zinc/12/01/75/570120175.db2.gz HSPFJJFKNNEIAK-KLJDGLGGSA-N 1 1 481.612 4.040 40 0 JIABMO Cc1ccc(C)c(NC(=O)C[NH+]2CCC3(CC2)CN(S(=O)(=O)CC(C)C)CC(C)(C)C3)c1 ZINC000257252158 570123742 /nfs/dbraw/zinc/12/37/42/570123742.db2.gz JTTHXTNUFCCXRO-UHFFFAOYSA-N 1 1 463.688 4.042 40 0 JIABMO Cc1cccnc1C[N@@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257321453 570144816 /nfs/dbraw/zinc/14/48/16/570144816.db2.gz WBSSASIXQMWENC-MHZLTWQESA-N 1 1 485.072 4.177 40 0 JIABMO CC(=O)N1CC[N@@H+](Cc2cccc(Oc3ncccn3)c2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257333227 570148548 /nfs/dbraw/zinc/14/85/48/570148548.db2.gz YASVONYABNSKOO-HSZRJFAPSA-N 1 1 467.573 4.340 40 0 JIABMO CC[N@H+]1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1Cl ZINC000001336026 194095230 /nfs/dbraw/zinc/09/52/30/194095230.db2.gz RJXCGFZTNOZDIW-LJQANCHMSA-N 1 1 496.995 4.471 40 0 JIABMO CC[N@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCc1ccco1 ZINC000012635687 195067539 /nfs/dbraw/zinc/06/75/39/195067539.db2.gz JBPKYKICOKDMBS-OAQYLSRUSA-N 1 1 452.624 4.099 40 0 JIABMO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)[N@H+](C)C3CCCCC3)cc2c1 ZINC000057584844 195350931 /nfs/dbraw/zinc/35/09/31/195350931.db2.gz BLDOKPXLBWJVBI-RUZDIDTESA-N 1 1 472.593 4.316 40 0 JIABMO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)[N@@H+](C)C3CCCCC3)cc2c1 ZINC000057584844 195350934 /nfs/dbraw/zinc/35/09/34/195350934.db2.gz BLDOKPXLBWJVBI-RUZDIDTESA-N 1 1 472.593 4.316 40 0 JIABMO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[N@H+](C)C3CCCCC3)cc2c1 ZINC000057594896 195352143 /nfs/dbraw/zinc/35/21/43/195352143.db2.gz XZNXONRZIUDLDX-RUZDIDTESA-N 1 1 490.583 4.455 40 0 JIABMO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[N@@H+](C)C3CCCCC3)cc2c1 ZINC000057594896 195352144 /nfs/dbraw/zinc/35/21/44/195352144.db2.gz XZNXONRZIUDLDX-RUZDIDTESA-N 1 1 490.583 4.455 40 0 JIABMO Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@@H](C)C4)cc3)cc2)n1 ZINC000020460037 524590816 /nfs/dbraw/zinc/59/08/16/524590816.db2.gz MOVAMQHOJYGTGM-GOSISDBHSA-N 1 1 493.633 4.378 40 0 JIABMO Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@@H+]4CCC[C@@H](C)C4)cc3)cc2)n1 ZINC000020460037 524590828 /nfs/dbraw/zinc/59/08/28/524590828.db2.gz MOVAMQHOJYGTGM-GOSISDBHSA-N 1 1 493.633 4.378 40 0 JIABMO C[C@H](NC(=O)C1CC[NH+](Cc2c(Cl)cccc2Cl)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000044857131 524912650 /nfs/dbraw/zinc/91/26/50/524912650.db2.gz LDONEZSAPYNQQS-HNNXBMFYSA-N 1 1 469.434 4.486 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000022427850 527369880 /nfs/dbraw/zinc/36/98/80/527369880.db2.gz BWQXZQFXZQZJLY-UHFFFAOYSA-N 1 1 474.586 4.001 40 0 JIABMO CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1N1CC[NH+](C)CC1)CCCC2 ZINC000002359826 554165395 /nfs/dbraw/zinc/16/53/95/554165395.db2.gz FKVRHXDDWOHIRT-UHFFFAOYSA-N 1 1 451.596 4.242 40 0 JIABMO CC[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013494598 555405521 /nfs/dbraw/zinc/40/55/21/555405521.db2.gz HLPICABRBRCOJO-HXUWFJFHSA-N 1 1 466.586 4.284 40 0 JIABMO COc1ccc2cc(C[N@@H+]([C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498738 555424227 /nfs/dbraw/zinc/42/42/27/555424227.db2.gz AATGKHJOJIFPHB-ZCYQVOJMSA-N 1 1 494.640 4.234 40 0 JIABMO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013500143 555436828 /nfs/dbraw/zinc/43/68/28/555436828.db2.gz RDPUMDNEYJVAKA-LADGPHEKSA-N 1 1 464.614 4.288 40 0 JIABMO CC(C)[C@@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500691 555442806 /nfs/dbraw/zinc/44/28/06/555442806.db2.gz BWRZJHCJFBSETR-DEOSSOPVSA-N 1 1 490.564 4.027 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000020107394 555640916 /nfs/dbraw/zinc/64/09/16/555640916.db2.gz UQVBEXOSONMFEW-UHFFFAOYSA-N 1 1 488.613 4.309 40 0 JIABMO Cc1cccc2cc(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c12 ZINC000020109171 555644608 /nfs/dbraw/zinc/64/46/08/555644608.db2.gz VSHZHADZKDASTE-UHFFFAOYSA-N 1 1 468.985 4.246 40 0 JIABMO Cc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=O)Nc3cccc(Cl)c3)cc2c1 ZINC000020109271 555645235 /nfs/dbraw/zinc/64/52/35/555645235.db2.gz ZZQUXSHTZAQZHB-UHFFFAOYSA-N 1 1 468.985 4.246 40 0 JIABMO COc1ccc(NC(=O)c2ccc(C[NH+]3CCN(c4ccccc4OC)CC3)cc2)cc1OC ZINC000020241885 555737638 /nfs/dbraw/zinc/73/76/38/555737638.db2.gz RWJSUWWGUDLLBZ-UHFFFAOYSA-N 1 1 461.562 4.287 40 0 JIABMO CCOC(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCN(c4ccccc4OC)CC3)cc2)cc1 ZINC000020241875 555737740 /nfs/dbraw/zinc/73/77/40/555737740.db2.gz AATYNLKGQFLSCM-UHFFFAOYSA-N 1 1 473.573 4.446 40 0 JIABMO COc1ccc(Cn2nnnc2[C@@H](c2ccc(Cl)cc2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022929504 555982105 /nfs/dbraw/zinc/98/21/05/555982105.db2.gz KLOSRDKYVHPBFJ-AREMUKBSSA-N 1 1 489.023 4.291 40 0 JIABMO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](CCOc2ccc3cc(-c4ccccc4)c(=O)oc3c2)C1 ZINC000023127113 556016954 /nfs/dbraw/zinc/01/69/54/556016954.db2.gz LBKHKEDFEAJSBE-SIKLNZKXSA-N 1 1 454.526 4.120 40 0 JIABMO Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)cc3C[C@H]2C)cc1 ZINC000025767368 556233255 /nfs/dbraw/zinc/23/32/55/556233255.db2.gz KKIFSJONJGOWGM-JOCHJYFZSA-N 1 1 489.641 4.093 40 0 JIABMO Cc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)Nc3cccc(Cl)c3)cc2c1 ZINC000026100032 556241343 /nfs/dbraw/zinc/24/13/43/556241343.db2.gz WIXHLAXROAIPEC-UHFFFAOYSA-N 1 1 485.053 4.411 40 0 JIABMO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013064864 556263386 /nfs/dbraw/zinc/26/33/86/556263386.db2.gz SMTLZOMYUXMONH-XUZZJYLKSA-N 1 1 464.614 4.206 40 0 JIABMO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013064864 556263389 /nfs/dbraw/zinc/26/33/89/556263389.db2.gz SMTLZOMYUXMONH-XUZZJYLKSA-N 1 1 464.614 4.206 40 0 JIABMO Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]c2c1C ZINC000019234202 556336412 /nfs/dbraw/zinc/33/64/12/556336412.db2.gz HLRWWRQAQUABMB-HHHXNRCGSA-N 1 1 497.647 4.154 40 0 JIABMO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1 ZINC000033937311 569638832 /nfs/dbraw/zinc/63/88/32/569638832.db2.gz DGKIKIAKZDCIHA-NOZRDPDXSA-N 1 1 494.640 4.378 40 0 JIABMO O=C1[C@@H]2[C@H](C(=O)N1c1cccc(Cl)c1)[C@H]1CCC[N@H+]1[C@@]21c2ccccc2N(Cc2ccccc2)C1=O ZINC000100183836 569754879 /nfs/dbraw/zinc/75/48/79/569754879.db2.gz FLEJDNAIIQAFEC-ANARSLNQSA-N 1 1 497.982 4.366 40 0 JIABMO CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000408701364 570021802 /nfs/dbraw/zinc/02/18/02/570021802.db2.gz WSWBITVOCXVZDL-UHFFFAOYSA-N 1 1 495.670 4.192 40 0 JIABMO CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCC[N@H+](Cc3c(Cl)cccc3Cl)C2)c1 ZINC000225910864 570027086 /nfs/dbraw/zinc/02/70/86/570027086.db2.gz KDWREDNERPERHX-HNNXBMFYSA-N 1 1 470.422 4.061 40 0 JIABMO CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCC[N@@H+](Cc3c(Cl)cccc3Cl)C2)c1 ZINC000225910864 570027087 /nfs/dbraw/zinc/02/70/87/570027087.db2.gz KDWREDNERPERHX-HNNXBMFYSA-N 1 1 470.422 4.061 40 0 JIABMO C=C1[NH+]=C(SCc2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2OC)C1C(=O)OCC ZINC000408992890 570094547 /nfs/dbraw/zinc/09/45/47/570094547.db2.gz UXCBWKGVQOHKRO-JOCHJYFZSA-N 1 1 456.564 4.483 40 0 JIABMO C=C1[NH+]=C(SCc2ccc(OC)cc2)N[C@@H](c2ccc(OC)cc2OC)C1C(=O)OCC ZINC000408992892 570094623 /nfs/dbraw/zinc/09/46/23/570094623.db2.gz UXCBWKGVQOHKRO-QFIPXVFZSA-N 1 1 456.564 4.483 40 0 JIABMO COc1ccc(C[N@@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3ccccc3Cl)C[C@H]2NC(=O)OC(C)(C)C)cc1 ZINC000257248900 570122855 /nfs/dbraw/zinc/12/28/55/570122855.db2.gz JFSWKRQDUFBEBG-LGKPFJOYSA-N 1 1 477.001 4.255 40 0 JIABMO C[N@@H+](Cc1ccc(Cl)cc1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)cc2)C[C@H]1NC(=O)OC(C)(C)C ZINC000257250969 570123383 /nfs/dbraw/zinc/12/33/83/570123383.db2.gz JOUMGMCWCPCRJE-CZYKHXBRSA-N 1 1 464.965 4.385 40 0 JIABMO CC(=O)N[C@H]1CC[N@@H+](Cc2cc(OCc3ccccc3)ccc2OCc2ccccc2)CC[C@@H]1O ZINC000257259186 570126010 /nfs/dbraw/zinc/12/60/10/570126010.db2.gz KXFMKDHOQBRYSG-NSOVKSMOSA-N 1 1 474.601 4.306 40 0 JIABMO Cc1sc(NC(=O)CN2CC[C@@]3(CCC[N@H+]3CCc3ccccc3)[C@@H](O)C2)nc1-c1ccccc1 ZINC000257262218 570127046 /nfs/dbraw/zinc/12/70/46/570127046.db2.gz LKPYDIOOLAWOFX-CUBQBAPOSA-N 1 1 490.673 4.201 40 0 JIABMO C[N@@H+](Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)C[C@H]1NC(=O)OC(C)(C)C ZINC000257274615 570131059 /nfs/dbraw/zinc/13/10/59/570131059.db2.gz NLWRTKSWPKUZTH-YJMBLLCNSA-N 1 1 464.965 4.385 40 0 JIABMO Cc1sc(NC(=O)CN2CC[C@@]3(CCC[N@H+]3Cc3ccccc3)[C@@H](O)C2)nc1-c1ccc(F)cc1 ZINC000257283443 570133719 /nfs/dbraw/zinc/13/37/19/570133719.db2.gz OYIZKYVWSXFFOQ-HOFKKMOUSA-N 1 1 494.636 4.298 40 0 JIABMO CCc1[nH+]ccn1CC(=O)N1CCC[C@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1 ZINC000257284517 570134069 /nfs/dbraw/zinc/13/40/69/570134069.db2.gz PCYRXTJICDICHN-SFHVURJKSA-N 1 1 452.990 4.028 40 0 JIABMO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@@H+]2CC(=O)Nc2cc(C)ccc2F)c1 ZINC000257307887 570140723 /nfs/dbraw/zinc/14/07/23/570140723.db2.gz TUNBSHSVCJQWAW-FXSPECFOSA-N 1 1 453.558 4.346 40 0 JIABMO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@H+]2CC(=O)Nc2cc(C)ccc2F)c1 ZINC000257307887 570140725 /nfs/dbraw/zinc/14/07/25/570140725.db2.gz TUNBSHSVCJQWAW-FXSPECFOSA-N 1 1 453.558 4.346 40 0 JIABMO O=C1O[C@@]2(CN1c1cccc(Cl)c1)COCC[N@H+](Cc1cccc(Oc3ncccn3)c1)C2 ZINC000257335056 570148948 /nfs/dbraw/zinc/14/89/48/570148948.db2.gz YINFQKIQHMBURR-DEOSSOPVSA-N 1 1 466.925 4.150 40 0 JIABMO O=C1O[C@@]2(CN1c1cccc(Cl)c1)COCC[N@@H+](Cc1cccc(Oc3ncccn3)c1)C2 ZINC000257335056 570148949 /nfs/dbraw/zinc/14/89/49/570148949.db2.gz YINFQKIQHMBURR-DEOSSOPVSA-N 1 1 466.925 4.150 40 0 JIABMO CCc1nc(C)c(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)[nH]1 ZINC000257334920 570148976 /nfs/dbraw/zinc/14/89/76/570148976.db2.gz YHVXXDWICJMSNN-SANMLTNESA-N 1 1 489.060 4.152 40 0 JIABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(Cl)c3)cc2Cl)CC1 ZINC000016681565 521699412 /nfs/dbraw/zinc/69/94/12/521699412.db2.gz YHLLKXKPXADZMQ-UHFFFAOYSA-N 1 1 467.422 4.271 40 0 JIABMO CCc1ccccc1N(CC(=O)NCc1ccc(-n2cc[nH+]c2C)cc1)S(=O)(=O)c1ccccc1 ZINC000020492945 521848289 /nfs/dbraw/zinc/84/82/89/521848289.db2.gz OCVIJFRGTVFIBD-UHFFFAOYSA-N 1 1 488.613 4.255 40 0 JIABMO Cc1sc(NC(=O)C[NH+]2CCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1 ZINC000013564969 526880057 /nfs/dbraw/zinc/88/00/57/526880057.db2.gz ZTYLEDCTZSQFQX-UHFFFAOYSA-N 1 1 464.566 4.495 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 ZINC000044883566 527369963 /nfs/dbraw/zinc/36/99/63/527369963.db2.gz DMJLNLHBYCERAY-UHFFFAOYSA-N 1 1 488.613 4.309 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000022430048 527370574 /nfs/dbraw/zinc/37/05/74/527370574.db2.gz PBPQPYZQSQLNQO-UHFFFAOYSA-N 1 1 474.586 4.001 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 ZINC000044885082 527383438 /nfs/dbraw/zinc/38/34/38/527383438.db2.gz SRHPDGFBBYSKCX-UHFFFAOYSA-N 1 1 488.613 4.309 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 ZINC000020492814 527384460 /nfs/dbraw/zinc/38/44/60/527384460.db2.gz ZCCPMHMOUZPBIS-UHFFFAOYSA-N 1 1 474.586 4.001 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 ZINC000044886521 527386110 /nfs/dbraw/zinc/38/61/10/527386110.db2.gz IKDWOQIEDLNCJP-SANMLTNESA-N 1 1 472.570 4.478 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1C ZINC000022529992 527386218 /nfs/dbraw/zinc/38/62/18/527386218.db2.gz BVJIKKWEJHPHJM-UHFFFAOYSA-N 1 1 460.559 4.220 40 0 JIABMO COc1ccc(Cn2nnnc2C[N@H+](Cc2cc3cc(C)ccc3[nH]c2=O)C2CCCCC2)cc1 ZINC000000925829 553861766 /nfs/dbraw/zinc/86/17/66/553861766.db2.gz AONUCSPKSIMNBD-UHFFFAOYSA-N 1 1 472.593 4.215 40 0 JIABMO COc1ccc(Cn2nnnc2C[N@@H+](Cc2cc3cc(C)ccc3[nH]c2=O)C2CCCCC2)cc1 ZINC000000925829 553861770 /nfs/dbraw/zinc/86/17/70/553861770.db2.gz AONUCSPKSIMNBD-UHFFFAOYSA-N 1 1 472.593 4.215 40 0 JIABMO O=C1NC(=O)C(c2ccccc2)(c2ccccc2)[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CC[N@@H+]3C[C@H]12 ZINC000001584877 553979570 /nfs/dbraw/zinc/97/95/70/553979570.db2.gz HRBVQTQZRSPFFC-GSLIJJQTSA-N 1 1 461.565 4.346 40 0 JIABMO O=C1NC(=O)C(c2ccccc2)(c2ccccc2)[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CC[N@H+]3C[C@H]12 ZINC000001584877 553979573 /nfs/dbraw/zinc/97/95/73/553979573.db2.gz HRBVQTQZRSPFFC-GSLIJJQTSA-N 1 1 461.565 4.346 40 0 JIABMO Cc1cc(C)c2cc([C@H](c3nnnn3C[C@H]3CCCO3)[N@@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 ZINC000006301897 554530216 /nfs/dbraw/zinc/53/02/16/554530216.db2.gz YRTLSKOISLUHMT-PXDATVDWSA-N 1 1 490.652 4.446 40 0 JIABMO Cc1cc(C)c2cc([C@H](c3nnnn3C[C@H]3CCCO3)[N@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 ZINC000006301897 554530218 /nfs/dbraw/zinc/53/02/18/554530218.db2.gz YRTLSKOISLUHMT-PXDATVDWSA-N 1 1 490.652 4.446 40 0 JIABMO CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013494600 555405352 /nfs/dbraw/zinc/40/53/52/555405352.db2.gz HLPICABRBRCOJO-FQEVSTJZSA-N 1 1 466.586 4.284 40 0 JIABMO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495830 555409499 /nfs/dbraw/zinc/40/94/99/555409499.db2.gz WAUHLDQCJWPFGO-AZGAKELHSA-N 1 1 486.620 4.198 40 0 JIABMO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495830 555409502 /nfs/dbraw/zinc/40/95/02/555409502.db2.gz WAUHLDQCJWPFGO-AZGAKELHSA-N 1 1 486.620 4.198 40 0 JIABMO COCCn1nnnc1[C@H](C(C)C)[N@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013498987 555426687 /nfs/dbraw/zinc/42/66/87/555426687.db2.gz AKVGDLUOCWHVKY-SANMLTNESA-N 1 1 488.636 4.220 40 0 JIABMO COCCn1nnnc1[C@H](C(C)C)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013498987 555426692 /nfs/dbraw/zinc/42/66/92/555426692.db2.gz AKVGDLUOCWHVKY-SANMLTNESA-N 1 1 488.636 4.220 40 0 JIABMO CCC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013499262 555429521 /nfs/dbraw/zinc/42/95/21/555429521.db2.gz MUGHKRCVPQXTBS-DEOSSOPVSA-N 1 1 466.630 4.400 40 0 JIABMO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499305 555430449 /nfs/dbraw/zinc/43/04/49/555430449.db2.gz BPUVHDYMFIXGEP-LADGPHEKSA-N 1 1 464.614 4.288 40 0 JIABMO CCC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499540 555432566 /nfs/dbraw/zinc/43/25/66/555432566.db2.gz BGUHOLRVLCTSCK-DEOSSOPVSA-N 1 1 466.630 4.454 40 0 JIABMO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013501167 555448090 /nfs/dbraw/zinc/44/80/90/555448090.db2.gz MTRVWGBLCDBVGB-UPVQGACJSA-N 1 1 464.614 4.288 40 0 JIABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)C3(c4nnnn4C4CCCCC4)CCCC3)cc2c1 ZINC000013501242 555448476 /nfs/dbraw/zinc/44/84/76/555448476.db2.gz CLGFCDRNOVLTMP-UHFFFAOYSA-N 1 1 494.640 4.072 40 0 JIABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)C3(c4nnnn4C4CCCCC4)CCCC3)cc2c1 ZINC000013501242 555448479 /nfs/dbraw/zinc/44/84/79/555448479.db2.gz CLGFCDRNOVLTMP-UHFFFAOYSA-N 1 1 494.640 4.072 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 ZINC000019934598 555551881 /nfs/dbraw/zinc/55/18/81/555551881.db2.gz SZBWJMCJPHMRKP-AREMUKBSSA-N 1 1 472.570 4.478 40 0 JIABMO O=C(NCCC[NH+]1CCCCCC1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000013648787 555553194 /nfs/dbraw/zinc/55/31/94/555553194.db2.gz YQHFPGJLGYCOQE-UHFFFAOYSA-N 1 1 450.004 4.137 40 0 JIABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)cc2Cl)CC1 ZINC000014271849 555767846 /nfs/dbraw/zinc/76/78/46/555767846.db2.gz CBUSDSJXBRMQQC-UHFFFAOYSA-N 1 1 451.423 4.191 40 0 JIABMO COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CC[NH+](Cc3ccccc3)CC2)cc1OC ZINC000022928589 555979650 /nfs/dbraw/zinc/97/96/50/555979650.db2.gz OPEXQWGNMGPDJU-SANMLTNESA-N 1 1 476.625 4.103 40 0 JIABMO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 ZINC000013064108 556261530 /nfs/dbraw/zinc/26/15/30/556261530.db2.gz BKDMAKNCOUNVRM-RUZDIDTESA-N 1 1 472.593 4.467 40 0 JIABMO CC[C@H](c1nnnn1Cc1ccccc1)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 ZINC000013064108 556261532 /nfs/dbraw/zinc/26/15/32/556261532.db2.gz BKDMAKNCOUNVRM-RUZDIDTESA-N 1 1 472.593 4.467 40 0 JIABMO Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCCC4)cc3)cc2)n1 ZINC000030853281 556378555 /nfs/dbraw/zinc/37/85/55/556378555.db2.gz AYMNNWNCRIEUOF-UHFFFAOYSA-N 1 1 479.606 4.132 40 0 JIABMO Cc1[nH+]ccn1Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 ZINC000030939415 556388541 /nfs/dbraw/zinc/38/85/41/556388541.db2.gz XAOZIMNRCIVKGW-UHFFFAOYSA-N 1 1 452.580 4.057 40 0 JIABMO Cc1ccc(C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@]3(c4cccc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)cc1 ZINC000064198080 569616408 /nfs/dbraw/zinc/61/64/08/569616408.db2.gz XBZFWBUPXLINMY-NKHHQPSRSA-N 1 1 477.564 4.318 40 0 JIABMO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000034896297 569669592 /nfs/dbraw/zinc/66/95/92/569669592.db2.gz SWIKMMFFIIJRSK-PLOUGOBLSA-N 1 1 470.356 4.041 40 0 JIABMO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035843341 569714404 /nfs/dbraw/zinc/71/44/04/569714404.db2.gz DSURUBCWJNTTIP-PLOUGOBLSA-N 1 1 470.356 4.041 40 0 JIABMO O=C(NCc1cccc(CN2CCOCC2)c1)C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000038831349 569808651 /nfs/dbraw/zinc/80/86/51/569808651.db2.gz SSOHQSCVAFDMCI-UHFFFAOYSA-N 1 1 476.448 4.354 40 0 JIABMO Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCC[N@H+]1CCc2ccccc2C1 ZINC000225128149 569976949 /nfs/dbraw/zinc/97/69/49/569976949.db2.gz GBKHMMJHUWJYRO-BWAHOGKJSA-N 1 1 459.615 4.392 40 0 JIABMO COc1ccc(C2(C(=O)Nc3ccc(OCC[N@H+]4CCC[C@@H](C)C4)cc3)CCOCC2)cc1 ZINC000225584238 570007531 /nfs/dbraw/zinc/00/75/31/570007531.db2.gz OCDKPAPOHBHVNT-OAQYLSRUSA-N 1 1 452.595 4.493 40 0 JIABMO CC(C)C[C@@H](C(=O)N1CCCC2=C[C@H]3C[C@H](C[N@H+]4CCCC[C@H]34)[C@H]21)N1Cc2ccccc2C1=O ZINC000257198498 570107227 /nfs/dbraw/zinc/10/72/27/570107227.db2.gz AQAZCFGOAGWBNN-SZIGWMETSA-N 1 1 461.650 4.479 40 0 JIABMO c1ccc(C[N@@H+]2CCN(Cc3cccc(OC[C@H]4CCCO4)c3)C[C@H](Cc3cnccn3)C2)cc1 ZINC000257199609 570107523 /nfs/dbraw/zinc/10/75/23/570107523.db2.gz AACKYYNJYZANMO-GGXMVOPNSA-N 1 1 472.633 4.211 40 0 JIABMO c1ccc(CN2CC[N@@H+](Cc3cccc(OC[C@H]4CCCO4)c3)C[C@H](Cc3cnccn3)C2)cc1 ZINC000257199609 570107524 /nfs/dbraw/zinc/10/75/24/570107524.db2.gz AACKYYNJYZANMO-GGXMVOPNSA-N 1 1 472.633 4.211 40 0 JIABMO c1ccc(CN2CC[N@H+](Cc3cccc(OC[C@H]4CCCO4)c3)C[C@H](Cc3cnccn3)C2)cc1 ZINC000257199609 570107525 /nfs/dbraw/zinc/10/75/25/570107525.db2.gz AACKYYNJYZANMO-GGXMVOPNSA-N 1 1 472.633 4.211 40 0 JIABMO c1ccc(C[N@@H+]2CCN(Cc3cccc(OC[C@@H]4CCCO4)c3)C[C@@H](Cc3cnccn3)C2)cc1 ZINC000257199612 570107547 /nfs/dbraw/zinc/10/75/47/570107547.db2.gz AACKYYNJYZANMO-WNJJXGMVSA-N 1 1 472.633 4.211 40 0 JIABMO c1ccc(CN2CC[N@@H+](Cc3cccc(OC[C@@H]4CCCO4)c3)C[C@@H](Cc3cnccn3)C2)cc1 ZINC000257199612 570107548 /nfs/dbraw/zinc/10/75/48/570107548.db2.gz AACKYYNJYZANMO-WNJJXGMVSA-N 1 1 472.633 4.211 40 0 JIABMO c1ccc(CN2CC[N@H+](Cc3cccc(OC[C@@H]4CCCO4)c3)C[C@@H](Cc3cnccn3)C2)cc1 ZINC000257199612 570107549 /nfs/dbraw/zinc/10/75/49/570107549.db2.gz AACKYYNJYZANMO-WNJJXGMVSA-N 1 1 472.633 4.211 40 0 JIABMO C[NH+](C)Cc1cn(CCC(=O)N2CCC[C@H]2c2nnc(Cc3ccc(F)cc3)[nH]2)c2ccccc12 ZINC000257204647 570109272 /nfs/dbraw/zinc/10/92/72/570109272.db2.gz AVSOCZIWEDJEGQ-DEOSSOPVSA-N 1 1 474.584 4.305 40 0 JIABMO C[NH+](C)Cc1cn(CCC(=O)N2CCC[C@H]2c2n[nH]c(Cc3ccc(F)cc3)n2)c2ccccc12 ZINC000257204647 570109273 /nfs/dbraw/zinc/10/92/73/570109273.db2.gz AVSOCZIWEDJEGQ-DEOSSOPVSA-N 1 1 474.584 4.305 40 0 JIABMO Cc1cc(C)n(-c2cccc(C(=O)N3CC[N@H+](C)C[C@@H](Cc4ccc5ncccc5c4)C3)c2)n1 ZINC000257218688 570113697 /nfs/dbraw/zinc/11/36/97/570113697.db2.gz DECYDKBYERJKSO-HSZRJFAPSA-N 1 1 453.590 4.284 40 0 JIABMO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@H+]2CC(=O)Nc2ccc(N3CCCC3)cc2)c1 ZINC000257233149 570117919 /nfs/dbraw/zinc/11/79/19/570117919.db2.gz GOAJVGSASQLNNV-ZEZDXWPOSA-N 1 1 490.648 4.498 40 0 JIABMO CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCC[N@H+](CC(=O)N4CC(=O)Nc5ccccc54)[C@H]3C[C@@H]21 ZINC000257245244 570121593 /nfs/dbraw/zinc/12/15/93/570121593.db2.gz IOQYUXFYSIQVSX-YUTSVAKWSA-N 1 1 496.007 4.407 40 0 JIABMO CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCC[N@@H+](CC(=O)N4CC(=O)Nc5ccccc54)[C@H]3C[C@@H]21 ZINC000257245244 570121594 /nfs/dbraw/zinc/12/15/94/570121594.db2.gz IOQYUXFYSIQVSX-YUTSVAKWSA-N 1 1 496.007 4.407 40 0 JIABMO C[N@H+]1CCCCC[C@@H]2N(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)[C@H](Cc3ccccc3)C[C@@]21C ZINC000257284849 570134105 /nfs/dbraw/zinc/13/41/05/570134105.db2.gz PEODKLIYELUAPZ-NYULUDCUSA-N 1 1 494.680 4.108 40 0 JIABMO COc1ccccc1Oc1cncc([C@@H]2CCC[N@H+](Cc3ccnc(N4CCCCC4)n3)C2)n1 ZINC000257306826 570140422 /nfs/dbraw/zinc/14/04/22/570140422.db2.gz SWCVYJBKOOIOFP-HXUWFJFHSA-N 1 1 460.582 4.437 40 0 JIABMO COc1ccccc1Oc1cncc([C@@H]2CCC[N@@H+](Cc3ccnc(N4CCCCC4)n3)C2)n1 ZINC000257306826 570140423 /nfs/dbraw/zinc/14/04/23/570140423.db2.gz SWCVYJBKOOIOFP-HXUWFJFHSA-N 1 1 460.582 4.437 40 0 JIABMO COc1ccc(C[N@@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3ccc(F)cc3)CC[C@H]2NC(=O)OC(C)(C)C)cc1 ZINC000257323373 570145534 /nfs/dbraw/zinc/14/55/34/570145534.db2.gz WJXDOGNWFPEQSK-LWSSLDFYSA-N 1 1 474.573 4.130 40 0 JIABMO Cc1[nH+]ccn1Cc1ccccc1C(=O)N1CCC[C@]2(CN(c3cccc(F)c3)C(=O)O2)CC1 ZINC000257325585 570146085 /nfs/dbraw/zinc/14/60/85/570146085.db2.gz WTPWECTWZPDSDK-AREMUKBSSA-N 1 1 462.525 4.401 40 0 JIABMO Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@@H]2CCCCN2C(=O)CCn2cc[nH+]c2C(C)C)n1 ZINC000257332818 570148458 /nfs/dbraw/zinc/14/84/58/570148458.db2.gz XYUUZMXVJAEHEY-NRFANRHFSA-N 1 1 476.581 4.140 40 0 JIABMO Cn1cc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)c(NC(=O)c5ccc(F)cc5)ccc43)C2)c2ccccc21 ZINC000003842057 194363879 /nfs/dbraw/zinc/36/38/79/194363879.db2.gz VZFHNQKMAPGHFW-AZUAARDMSA-N 1 1 470.548 4.351 40 0 biogenic,in-vitro JIABMO Cc1cccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)[N@@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c12 ZINC000004103143 194378223 /nfs/dbraw/zinc/37/82/23/194378223.db2.gz FLHFYKNRDBZYFD-ZJSXRUAMSA-N 1 1 476.625 4.138 40 0 JIABMO Cc1cccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)[N@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c12 ZINC000004103143 194378226 /nfs/dbraw/zinc/37/82/26/194378226.db2.gz FLHFYKNRDBZYFD-ZJSXRUAMSA-N 1 1 476.625 4.138 40 0 JIABMO CC[N@H+]1CCC[C@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000012707802 195093450 /nfs/dbraw/zinc/09/34/50/195093450.db2.gz QXTJEGCCOUXMCX-NRFANRHFSA-N 1 1 452.530 4.194 40 0 JIABMO CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)[N@H+](C)C1CCCCC1 ZINC000057594991 195352300 /nfs/dbraw/zinc/35/23/00/195352300.db2.gz WWCLVVQMJZRWIT-QFIPXVFZSA-N 1 1 468.602 4.031 40 0 JIABMO CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)[N@@H+](C)C1CCCCC1 ZINC000057594991 195352303 /nfs/dbraw/zinc/35/23/03/195352303.db2.gz WWCLVVQMJZRWIT-QFIPXVFZSA-N 1 1 468.602 4.031 40 0 JIABMO c1ccc(CCn2nnnc2[C@H](c2ccc3ncccc3c2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000096299554 130053152 /nfs/dbraw/zinc/05/31/52/130053152.db2.gz IBUHMKOSPTUKIV-LJAQVGFWSA-N 1 1 489.627 4.371 40 0 JIABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cc(Cl)ccc3OC)cc2Cl)CC1 ZINC000016681558 521699430 /nfs/dbraw/zinc/69/94/30/521699430.db2.gz SXAWDGRYHDUVPO-UHFFFAOYSA-N 1 1 467.422 4.271 40 0 JIABMO Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@H](C)C4)cc3)cc2)n1 ZINC000020456050 525697548 /nfs/dbraw/zinc/69/75/48/525697548.db2.gz OQAKYWLPCPDGFY-SFHVURJKSA-N 1 1 479.606 4.070 40 0 JIABMO Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@@H+]4CCC[C@H](C)C4)cc3)cc2)n1 ZINC000020456050 525697556 /nfs/dbraw/zinc/69/75/56/525697556.db2.gz OQAKYWLPCPDGFY-SFHVURJKSA-N 1 1 479.606 4.070 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000022431505 527370240 /nfs/dbraw/zinc/37/02/40/527370240.db2.gz ZDAQTJSJUHPNMF-UHFFFAOYSA-N 1 1 492.576 4.140 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1 ZINC000044844081 527371405 /nfs/dbraw/zinc/37/14/05/527371405.db2.gz GICPRJMABRFSMP-UHFFFAOYSA-N 1 1 487.025 4.185 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 ZINC000020490328 527383552 /nfs/dbraw/zinc/38/35/52/527383552.db2.gz ABSSHSDQTYUYPD-UHFFFAOYSA-N 1 1 474.586 4.001 40 0 JIABMO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)[N@@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006300798 554529428 /nfs/dbraw/zinc/52/94/28/554529428.db2.gz GBQPIHOWZHZGRN-RDGATRHJSA-N 1 1 490.652 4.446 40 0 JIABMO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)[N@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006300798 554529431 /nfs/dbraw/zinc/52/94/31/554529431.db2.gz GBQPIHOWZHZGRN-RDGATRHJSA-N 1 1 490.652 4.446 40 0 JIABMO COCCCNC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000009063727 554881635 /nfs/dbraw/zinc/88/16/35/554881635.db2.gz CUVPZPOQQHDNOY-UHFFFAOYSA-N 1 1 461.965 4.096 40 0 JIABMO Cc1ccc2cc(C[N@H+]([C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498541 555421504 /nfs/dbraw/zinc/42/15/04/555421504.db2.gz YKUFYAJXDLKIAY-UPVQGACJSA-N 1 1 464.614 4.144 40 0 JIABMO Cc1cc2cc(C[N@H+]([C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCC3)c(=O)[nH]c2cc1C ZINC000013498906 555426016 /nfs/dbraw/zinc/42/60/16/555426016.db2.gz QVAWYUOUSRCYRJ-UKILVPOCSA-N 1 1 478.641 4.452 40 0 JIABMO COCCn1nnnc1[C@@H](C(C)C)[N@H+](CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499114 555428435 /nfs/dbraw/zinc/42/84/35/555428435.db2.gz PSUROIPRRZMBNZ-AREMUKBSSA-N 1 1 488.636 4.220 40 0 JIABMO COCCn1nnnc1[C@@H](C(C)C)[N@@H+](CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499114 555428437 /nfs/dbraw/zinc/42/84/37/555428437.db2.gz PSUROIPRRZMBNZ-AREMUKBSSA-N 1 1 488.636 4.220 40 0 JIABMO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499500 555432151 /nfs/dbraw/zinc/43/21/51/555432151.db2.gz FDPXDOFONXNJIV-DEOSSOPVSA-N 1 1 494.640 4.371 40 0 JIABMO COc1ccc(-c2cc3nc4c(c(N5CC[NH+](Cc6ccc7c(c6)OCO7)CC5)n3n2)CCCC4)cc1 ZINC000013562798 555497622 /nfs/dbraw/zinc/49/76/22/555497622.db2.gz FNXRIZHMAIJFKK-UHFFFAOYSA-N 1 1 497.599 4.335 40 0 JIABMO Cc1sc(NC(=O)C[NH+]2CCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1cccc(F)c1 ZINC000013564974 555500714 /nfs/dbraw/zinc/50/07/14/555500714.db2.gz CWXFBBLKWFGUOA-UHFFFAOYSA-N 1 1 464.566 4.495 40 0 JIABMO CSc1nnc([C@@H]2CCC[N@H+](CC(=O)N3CCC(Cc4ccccc4)CC3)C2)n1C(C)C ZINC000013565201 555501142 /nfs/dbraw/zinc/50/11/42/555501142.db2.gz ZSDIQJAKQSDPOT-JOCHJYFZSA-N 1 1 455.672 4.242 40 0 JIABMO CSc1nnc([C@@H]2CCC[N@@H+](CC(=O)N3CCC(Cc4ccccc4)CC3)C2)n1C(C)C ZINC000013565201 555501146 /nfs/dbraw/zinc/50/11/46/555501146.db2.gz ZSDIQJAKQSDPOT-JOCHJYFZSA-N 1 1 455.672 4.242 40 0 JIABMO C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)C1 ZINC000020037283 555611414 /nfs/dbraw/zinc/61/14/14/555611414.db2.gz SNWYCOAGOGQNSN-FQEVSTJZSA-N 1 1 455.624 4.345 40 0 JIABMO COc1cc(C[N@H+]2CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc(OC)c1OC ZINC000020228315 555718699 /nfs/dbraw/zinc/71/86/99/555718699.db2.gz GPZAGPUOXJFEME-DEOSSOPVSA-N 1 1 466.622 4.406 40 0 JIABMO Cc1cc(Cl)ccc1N(CC(=O)N1CC[NH+](Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1 ZINC000020234475 555726218 /nfs/dbraw/zinc/72/62/18/555726218.db2.gz DVTRICNRPWAJRO-UHFFFAOYSA-N 1 1 498.048 4.188 40 0 JIABMO CC1=C(C(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@H](c2ccc(O)cc2)n2c3ccccc3nc2N1 ZINC000022716323 555947712 /nfs/dbraw/zinc/94/77/12/555947712.db2.gz DNEAOHXFRQAQMU-MHZLTWQESA-N 1 1 479.584 4.375 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 ZINC000030849212 556376840 /nfs/dbraw/zinc/37/68/40/556376840.db2.gz YKOTWHAMNUDXOA-UHFFFAOYSA-N 1 1 495.432 4.350 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 ZINC000030868245 556384049 /nfs/dbraw/zinc/38/40/49/556384049.db2.gz NKGIVTMWUBYYKC-UHFFFAOYSA-N 1 1 460.559 4.220 40 0 JIABMO FC(F)(F)Oc1cccc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccc(N4CCOCC4)nc3)no2)c1 ZINC000035425325 560080270 /nfs/dbraw/zinc/08/02/70/560080270.db2.gz GHDKDPDOUWWOHU-IBGZPJMESA-N 1 1 475.471 4.204 40 0 biogenic,in-vitro JIABMO FC(F)(F)Oc1cccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccc(N4CCOCC4)nc3)no2)c1 ZINC000035425325 560080272 /nfs/dbraw/zinc/08/02/72/560080272.db2.gz GHDKDPDOUWWOHU-IBGZPJMESA-N 1 1 475.471 4.204 40 0 biogenic,in-vitro JIABMO Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)[N@@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 ZINC000008584082 562940543 /nfs/dbraw/zinc/94/05/43/562940543.db2.gz FRHOJUQTGUZAIY-QPPBQGQZSA-N 1 1 476.625 4.138 40 0 JIABMO Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)[N@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 ZINC000008584082 562940545 /nfs/dbraw/zinc/94/05/45/562940545.db2.gz FRHOJUQTGUZAIY-QPPBQGQZSA-N 1 1 476.625 4.138 40 0 JIABMO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000033936973 569638185 /nfs/dbraw/zinc/63/81/85/569638185.db2.gz LQHDKOXUVPPQMJ-VWNXMTODSA-N 1 1 464.614 4.288 40 0 JIABMO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000033937308 569638922 /nfs/dbraw/zinc/63/89/22/569638922.db2.gz RDPUMDNEYJVAKA-ISKFKSNPSA-N 1 1 464.614 4.288 40 0 JIABMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3\NC(=O)N(Cc4ccc(C(=O)OC)o4)C3=O)c2C)cc1 ZINC000035104043 569674823 /nfs/dbraw/zinc/67/48/23/569674823.db2.gz JCPQPCJKGLEXCX-HAHDFKILSA-N 1 1 490.560 4.413 40 0 JIABMO CC(C)Oc1ccc(NC(=O)c2ccc3nnc([C@H]4C[N@@H+](Cc5ccccc5)CCN4C)n3c2)cc1 ZINC000096156652 569736904 /nfs/dbraw/zinc/73/69/04/569736904.db2.gz LZAJZMDTFZKJMD-RUZDIDTESA-N 1 1 484.604 4.258 40 0 JIABMO COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(-n3cc[nH+]c3C)cc2)cc1 ZINC000224384214 569942708 /nfs/dbraw/zinc/94/27/08/569942708.db2.gz OYWKVZLMGSEUNO-JLPGSUDCSA-N 1 1 472.570 4.338 40 0 JIABMO Cc1c(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3F)CC2)c(=O)n(-c2ccccc2)n1C ZINC000225577704 570006980 /nfs/dbraw/zinc/00/69/80/570006980.db2.gz QLIFLKZPAZBKTC-UHFFFAOYSA-N 1 1 456.949 4.128 40 0 JIABMO C[C@H]1CCC[N@@H+](CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)C1 ZINC000225806782 570022822 /nfs/dbraw/zinc/02/28/22/570022822.db2.gz JDSUTDQVKIIQSB-KRWDZBQOSA-N 1 1 494.082 4.165 40 0 JIABMO CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CCCC[N@@H+]2Cc2ccnc(N3CCCC3)n2)n1 ZINC000257199864 570107744 /nfs/dbraw/zinc/10/77/44/570107744.db2.gz ABBPZBUYOLFGIS-HSZRJFAPSA-N 1 1 461.589 4.466 40 0 JIABMO CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CCCC[N@H+]2Cc2ccnc(N3CCCC3)n2)n1 ZINC000257199864 570107746 /nfs/dbraw/zinc/10/77/46/570107746.db2.gz ABBPZBUYOLFGIS-HSZRJFAPSA-N 1 1 461.589 4.466 40 0 JIABMO Cc1cccnc1C[N@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCOCC2)C1 ZINC000257201208 570108122 /nfs/dbraw/zinc/10/81/22/570108122.db2.gz AGTMURTWGWNZIT-AREMUKBSSA-N 1 1 472.029 4.262 40 0 JIABMO Cn1ccnc1COc1ccc(C[N@@H+](CCCO)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 ZINC000257203034 570108738 /nfs/dbraw/zinc/10/87/38/570108738.db2.gz AOIXWUKLDYWKSI-DEOSSOPVSA-N 1 1 498.627 4.353 40 0 JIABMO CCN(C(=O)C[NH+]1CCC2(CC1)CCC(C)(C)N(S(=O)(=O)CC(C)C)C2)c1cccc(C)c1 ZINC000257213011 570112035 /nfs/dbraw/zinc/11/20/35/570112035.db2.gz CFVOGDALXPOJRN-UHFFFAOYSA-N 1 1 477.715 4.290 40 0 JIABMO CCCn1cc(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)cn1 ZINC000257227383 570116321 /nfs/dbraw/zinc/11/63/21/570116321.db2.gz FPAXAFWDFFEXKC-AREMUKBSSA-N 1 1 489.060 4.165 40 0 JIABMO C[C@]12C[C@@H](Cc3ccccc3)[N@@H+](CC(=O)Nc3cccc(C(F)(F)F)c3)[C@H]1CCCC(=O)N2 ZINC000257256261 570125135 /nfs/dbraw/zinc/12/51/35/570125135.db2.gz KKSIUIOEVVNTOH-DPLHUUCSSA-N 1 1 459.512 4.388 40 0 JIABMO Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)c3cnn([C@@H]4CC[N@H+](C(C)C)C4)c3)CC2)n1 ZINC000257273342 570130620 /nfs/dbraw/zinc/13/06/20/570130620.db2.gz NGDYXJISICWAJK-HSZRJFAPSA-N 1 1 474.609 4.449 40 0 JIABMO Cc1ccccc1C(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000257300874 570138796 /nfs/dbraw/zinc/13/87/96/570138796.db2.gz RWAGZZQEQFQTBO-UHFFFAOYSA-N 1 1 484.040 4.114 40 0 JIABMO Cc1nc(-c2cccc(NC(=O)CN3CC[C@@]4(CCC[N@H+]4Cc4ccccc4)[C@@H](O)C3)c2)cs1 ZINC000257301266 570138898 /nfs/dbraw/zinc/13/88/98/570138898.db2.gz RXSAAUOINYPFDQ-BDYUSTAISA-N 1 1 476.646 4.158 40 0 JIABMO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@@H+]2CC(=O)Nc2ccc3c(c2)nc(C)n3C)c1 ZINC000257302042 570139034 /nfs/dbraw/zinc/13/90/34/570139034.db2.gz SBEFJDNEJHXZGW-VBOOUTDYSA-N 1 1 489.620 4.093 40 0 JIABMO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@H+]2CC(=O)Nc2ccc3c(c2)nc(C)n3C)c1 ZINC000257302042 570139035 /nfs/dbraw/zinc/13/90/35/570139035.db2.gz SBEFJDNEJHXZGW-VBOOUTDYSA-N 1 1 489.620 4.093 40 0 JIABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccccc2)Cc2cc(F)cc(F)c2)C1 ZINC000257318133 570143943 /nfs/dbraw/zinc/14/39/43/570143943.db2.gz VMPUDCONBFZMFL-JWQCQUIFSA-N 1 1 452.501 4.349 40 0 JIABMO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](Cc2ccccc2)Cc2cc(F)cc(F)c2)C1 ZINC000257318133 570143944 /nfs/dbraw/zinc/14/39/44/570143944.db2.gz VMPUDCONBFZMFL-JWQCQUIFSA-N 1 1 452.501 4.349 40 0 JIABMO COC(=O)[C@@H]1CN(C(=O)[C@H]2CCC[N@H+](Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1 ZINC000260830701 570159473 /nfs/dbraw/zinc/15/94/73/570159473.db2.gz QFTTXOUHRKZTJO-BTYIYWSLSA-N 1 1 463.361 4.173 40 0 JIABMO COC(=O)[C@@H]1CN(C(=O)[C@H]2CCC[N@@H+](Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1 ZINC000260830701 570159474 /nfs/dbraw/zinc/15/94/74/570159474.db2.gz QFTTXOUHRKZTJO-BTYIYWSLSA-N 1 1 463.361 4.173 40 0 JIABMO O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000408548746 570194367 /nfs/dbraw/zinc/19/43/67/570194367.db2.gz UKOHVWIIXNBEDE-AREMUKBSSA-N 1 1 461.587 4.012 40 0 JIABMO CC[N@H+]1CCC[C@@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 ZINC000012709846 195094307 /nfs/dbraw/zinc/09/43/07/195094307.db2.gz KDARYAOPZAQNNU-OAQYLSRUSA-N 1 1 494.592 4.072 40 0 JIABMO CCC(=O)N[C@H]1C[N@@H+](Cc2c(C)nn(C(C)C)c2C)C[C@@H]1c1cn(C)c2ccc(OC)cc12 ZINC000057773980 195360033 /nfs/dbraw/zinc/36/00/33/195360033.db2.gz GYQAYPZPFGWBRD-RPWUZVMVSA-N 1 1 451.615 4.075 40 0 JIABMO O=C1[C@@H]2[C@H]3CCC[N@H+]3[C@@]3(c4ccccc4N(Cc4ccccc4)C3=O)[C@H]2C(=O)N1c1cccc(Cl)c1 ZINC000014943735 527112905 /nfs/dbraw/zinc/11/29/05/527112905.db2.gz FLEJDNAIIQAFEC-IKOOFXLXSA-N 1 1 497.982 4.366 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000020451623 527370439 /nfs/dbraw/zinc/37/04/39/527370439.db2.gz QDNWAYDYAHDCCP-UHFFFAOYSA-N 1 1 495.004 4.346 40 0 JIABMO Cc1cccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)c1 ZINC000000884874 553823272 /nfs/dbraw/zinc/82/32/72/553823272.db2.gz MTYHUGKRRQPPKH-UHFFFAOYSA-N 1 1 464.635 4.066 40 0 JIABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](Cc3nnnn3C(C)(C)CC)C3CCCCC3)cc2c1 ZINC000000927935 553865174 /nfs/dbraw/zinc/86/51/74/553865174.db2.gz UEMONBHFEZYLRB-UHFFFAOYSA-N 1 1 452.603 4.393 40 0 JIABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](Cc3nnnn3C(C)(C)CC)C3CCCCC3)cc2c1 ZINC000000927935 553865177 /nfs/dbraw/zinc/86/51/77/553865177.db2.gz UEMONBHFEZYLRB-UHFFFAOYSA-N 1 1 452.603 4.393 40 0 JIABMO O=C1NC(=O)C(c2ccccc2)(c2ccccc2)[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CC[N@@H+]3C[C@H]12 ZINC000005520206 554491648 /nfs/dbraw/zinc/49/16/48/554491648.db2.gz HRBVQTQZRSPFFC-KYPHJKQUSA-N 1 1 461.565 4.346 40 0 JIABMO O=C1NC(=O)C(c2ccccc2)(c2ccccc2)[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CC[N@H+]3C[C@H]12 ZINC000005520206 554491649 /nfs/dbraw/zinc/49/16/49/554491649.db2.gz HRBVQTQZRSPFFC-KYPHJKQUSA-N 1 1 461.565 4.346 40 0 JIABMO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)[N@@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006301093 554529869 /nfs/dbraw/zinc/52/98/69/554529869.db2.gz GBQPIHOWZHZGRN-WIOPSUGQSA-N 1 1 490.652 4.446 40 0 JIABMO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)[N@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006301093 554529873 /nfs/dbraw/zinc/52/98/73/554529873.db2.gz GBQPIHOWZHZGRN-WIOPSUGQSA-N 1 1 490.652 4.446 40 0 JIABMO Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)[N@@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1C ZINC000006442328 554536383 /nfs/dbraw/zinc/53/63/83/554536383.db2.gz QZYRVUAUHYZOJG-RDGATRHJSA-N 1 1 490.652 4.446 40 0 JIABMO Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)[N@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1C ZINC000006442328 554536386 /nfs/dbraw/zinc/53/63/86/554536386.db2.gz QZYRVUAUHYZOJG-RDGATRHJSA-N 1 1 490.652 4.446 40 0 JIABMO COc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)cc2c1 ZINC000013498682 555423335 /nfs/dbraw/zinc/42/33/35/555423335.db2.gz VNWJWGYDVUSVOD-DEOSSOPVSA-N 1 1 476.581 4.306 40 0 JIABMO C[C@]12C[C@H](NC(=O)N1c1cccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c1)c1ccccc1O2 ZINC000020182088 555689514 /nfs/dbraw/zinc/68/95/14/555689514.db2.gz VSBFDZDMIZCMBK-SVEHJYQDSA-N 1 1 482.584 4.414 40 0 JIABMO CCS(=O)(=O)N(C)c1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000014396416 555802209 /nfs/dbraw/zinc/80/22/09/555802209.db2.gz SFYSUFNUQGOFKF-UHFFFAOYSA-N 1 1 477.630 4.020 40 0 JIABMO COc1cc(NC(=O)NC[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3c2cc(-c3ccco3)nc(C)n2)cc(OC)c1 ZINC000015672612 555929902 /nfs/dbraw/zinc/92/99/02/555929902.db2.gz JPJIKPIAWGAJQQ-KPLVRAHFSA-N 1 1 477.565 4.062 40 0 biogenic,in-vitro JIABMO Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)[N@@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 ZINC000008584081 562940638 /nfs/dbraw/zinc/94/06/38/562940638.db2.gz FRHOJUQTGUZAIY-XUZZJYLKSA-N 1 1 476.625 4.138 40 0 JIABMO Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)[N@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 ZINC000008584081 562940640 /nfs/dbraw/zinc/94/06/40/562940640.db2.gz FRHOJUQTGUZAIY-XUZZJYLKSA-N 1 1 476.625 4.138 40 0 JIABMO O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000059557237 569606748 /nfs/dbraw/zinc/60/67/48/569606748.db2.gz FNKVMPDEMHVAKB-VAWYXSNFSA-N 1 1 464.566 4.267 40 0 JIABMO CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@H+]2[C@]2(c3ccccc3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000061958051 569609625 /nfs/dbraw/zinc/60/96/25/569609625.db2.gz NXEUHYNOOZVOSO-YXUAIILISA-N 1 1 493.563 4.100 40 0 JIABMO O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000038831752 569808530 /nfs/dbraw/zinc/80/85/30/569808530.db2.gz XFKQLOBLSHDMCS-UHFFFAOYSA-N 1 1 455.602 4.007 40 0 JIABMO COc1ccc(CNC(=O)C2CC[NH+](Cc3c(F)cccc3Cl)CC2)c(OC)c1OC ZINC000039741408 569811087 /nfs/dbraw/zinc/81/10/87/569811087.db2.gz LHPSUCKXQBNVRS-UHFFFAOYSA-N 1 1 450.938 4.033 40 0 JIABMO CC[N@H+]1CCC[C@@H]1CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 ZINC000408647137 569992229 /nfs/dbraw/zinc/99/22/29/569992229.db2.gz BDTSCNQTQWQMBA-AHRDFGCISA-N 1 1 455.385 4.064 40 0 JIABMO COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccc2-n2cc[nH+]c2C)cc1 ZINC000225433107 569996630 /nfs/dbraw/zinc/99/66/30/569996630.db2.gz VXYAUCOFGZEVLJ-KQWNVCNZSA-N 1 1 472.570 4.338 40 0 JIABMO CCOc1ccc(-c2noc(CNC(=O)C3CC[NH+](Cc4ccc(Cl)cc4F)CC3)n2)cc1 ZINC000225590436 570008163 /nfs/dbraw/zinc/00/81/63/570008163.db2.gz HPQNPGOORRYOMB-UHFFFAOYSA-N 1 1 472.948 4.456 40 0 JIABMO O=C(NCCSc1n[nH]c(-c2ccccc2)n1)[C@@H]1CCC[N@H+](Cc2ccc(Cl)cc2)C1 ZINC000225904168 570026753 /nfs/dbraw/zinc/02/67/53/570026753.db2.gz NNBMKAZGPSRKGN-LJQANCHMSA-N 1 1 456.015 4.246 40 0 JIABMO O=C(NCCSc1nc(-c2ccccc2)n[nH]1)[C@@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1 ZINC000225904168 570026754 /nfs/dbraw/zinc/02/67/54/570026754.db2.gz NNBMKAZGPSRKGN-LJQANCHMSA-N 1 1 456.015 4.246 40 0 JIABMO O=C(NCCSc1nc(-c2ccccc2)n[nH]1)[C@@H]1CCC[N@H+](Cc2ccc(Cl)cc2)C1 ZINC000225904168 570026755 /nfs/dbraw/zinc/02/67/55/570026755.db2.gz NNBMKAZGPSRKGN-LJQANCHMSA-N 1 1 456.015 4.246 40 0 JIABMO CCS(=O)(=O)N(C)c1cccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000225968306 570030253 /nfs/dbraw/zinc/03/02/53/570030253.db2.gz XDGHTHJVUMFHSP-UHFFFAOYSA-N 1 1 477.630 4.020 40 0 JIABMO Cc1ccc(C2(C(=O)N3CC[N@H+](C)C[C@H](Cc4cccc5ncccc45)C3)CCOCC2)cc1 ZINC000257233683 570118183 /nfs/dbraw/zinc/11/81/83/570118183.db2.gz GQFDRQOOUWFFRS-QHCPKHFHSA-N 1 1 457.618 4.224 40 0 JIABMO C[N@H+]1CCN(C(=O)c2cccc(Oc3ncccn3)c2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257302922 570139381 /nfs/dbraw/zinc/13/93/81/570139381.db2.gz SFACLBQSYTYCCZ-FQEVSTJZSA-N 1 1 453.546 4.064 40 0 JIABMO Cc1cccnc1C[N@@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257321452 570144796 /nfs/dbraw/zinc/14/47/96/570144796.db2.gz WBSSASIXQMWENC-HHHXNRCGSA-N 1 1 485.072 4.177 40 0 JIABMO CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](Oc2ccc(F)cc2)[C@H](O)[C@H]1[N@H+]1CCc2ccccc2C1 ZINC000257323405 570145547 /nfs/dbraw/zinc/14/55/47/570145547.db2.gz WKAFZGVEHFDSPG-LWSSLDFYSA-N 1 1 456.558 4.048 40 0 JIABMO COc1ccc(-c2cnc(N(C)C)nc2[C@H]2CCCC[N@@H+]2Cc2ccnc(N3CCCC3)n2)cc1 ZINC000257330870 570147827 /nfs/dbraw/zinc/14/78/27/570147827.db2.gz XQJDKCCLRKNNST-XMMPIXPASA-N 1 1 473.625 4.336 40 0 JIABMO COc1ccc(-c2cnc(N(C)C)nc2[C@H]2CCCC[N@H+]2Cc2ccnc(N3CCCC3)n2)cc1 ZINC000257330870 570147828 /nfs/dbraw/zinc/14/78/28/570147828.db2.gz XQJDKCCLRKNNST-XMMPIXPASA-N 1 1 473.625 4.336 40 0 JIABMO C[N@@H+](C1CCOCC1)[C@H]1CCN(Cc2cc(Cl)ccc2OCc2ccccc2)CC[C@@H]1O ZINC000257335086 570149048 /nfs/dbraw/zinc/14/90/48/570149048.db2.gz YIPZNHSAYTVUCO-DQEYMECFSA-N 1 1 459.030 4.355 40 0 JIABMO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000001375259 194109798 /nfs/dbraw/zinc/10/97/98/194109798.db2.gz SMTLZOMYUXMONH-QPPBQGQZSA-N 1 1 464.614 4.206 40 0 JIABMO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000001375259 194109801 /nfs/dbraw/zinc/10/98/01/194109801.db2.gz SMTLZOMYUXMONH-QPPBQGQZSA-N 1 1 464.614 4.206 40 0 JIABMO COC(=O)[C@@]1(c2ccc(N(C)C)cc2OC)C[C@@H]2CCC[N@@H+](C2)CCc2c3ccccc3[nH]c21 ZINC000001618320 194129558 /nfs/dbraw/zinc/12/95/58/194129558.db2.gz PIFNLEHBGRNRKU-HMILPKGGSA-N 1 1 461.606 4.360 40 0 JIABMO O=C(c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000004374465 194388530 /nfs/dbraw/zinc/38/85/30/194388530.db2.gz CDPOFXVLELFQGF-KBAYOESNSA-N 1 1 498.347 4.226 40 0 JIABMO COc1cccc(C(=O)NC2C[C@H]3CCC[C@@H](C2)[N@H+]3CC(=O)Nc2ccccc2C(F)(F)F)c1 ZINC000012643908 195072973 /nfs/dbraw/zinc/07/29/73/195072973.db2.gz GXFAQSFFENFHCG-YQQQUEKLSA-N 1 1 475.511 4.468 40 0 JIABMO COc1cccc(C(=O)NC2C[C@H]3CCC[C@@H](C2)[N@@H+]3CC(=O)Nc2ccccc2C(F)(F)F)c1 ZINC000012643908 195072976 /nfs/dbraw/zinc/07/29/76/195072976.db2.gz GXFAQSFFENFHCG-YQQQUEKLSA-N 1 1 475.511 4.468 40 0 JIABMO O=C(c1cccc(CN2CCOCC2)c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020491985 526755326 /nfs/dbraw/zinc/75/53/26/526755326.db2.gz PTMDRVXXTQSLIT-UHFFFAOYSA-N 1 1 455.602 4.066 40 0 JIABMO Cc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 ZINC000000878895 553814730 /nfs/dbraw/zinc/81/47/30/553814730.db2.gz RGHWRKUXOMWOCD-UHFFFAOYSA-N 1 1 478.662 4.375 40 0 JIABMO CCc1ccccc1NC(=S)N(CCC[NH+]1CCOCC1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000000894981 553831200 /nfs/dbraw/zinc/83/12/00/553831200.db2.gz OFBKDKDACKAJGG-UHFFFAOYSA-N 1 1 494.661 4.020 40 0 JIABMO Cc1cc(C)c2cc([C@H](c3nnnn3C[C@@H]3CCCO3)[N@@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 ZINC000006301867 554530187 /nfs/dbraw/zinc/53/01/87/554530187.db2.gz YRTLSKOISLUHMT-SQJMNOBHSA-N 1 1 490.652 4.446 40 0 JIABMO Cc1cc(C)c2cc([C@H](c3nnnn3C[C@@H]3CCCO3)[N@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 ZINC000006301867 554530189 /nfs/dbraw/zinc/53/01/89/554530189.db2.gz YRTLSKOISLUHMT-SQJMNOBHSA-N 1 1 490.652 4.446 40 0 JIABMO COc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)cc2c1 ZINC000013498610 555422415 /nfs/dbraw/zinc/42/24/15/555422415.db2.gz VNRGVYWLXWMZKA-JOCHJYFZSA-N 1 1 452.603 4.420 40 0 JIABMO COCCn1nnnc1[C@@H](C(C)C)[N@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013498986 555426675 /nfs/dbraw/zinc/42/66/75/555426675.db2.gz AKVGDLUOCWHVKY-AREMUKBSSA-N 1 1 488.636 4.220 40 0 JIABMO COCCn1nnnc1[C@@H](C(C)C)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013498986 555426680 /nfs/dbraw/zinc/42/66/80/555426680.db2.gz AKVGDLUOCWHVKY-AREMUKBSSA-N 1 1 488.636 4.220 40 0 JIABMO CCC[C@H](c1nnnn1CCOC)[N@@H+](Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013499261 555429588 /nfs/dbraw/zinc/42/95/88/555429588.db2.gz MUGHKRCVPQXTBS-XMMPIXPASA-N 1 1 466.630 4.400 40 0 JIABMO CCC[C@H](c1nnnn1CC(=O)OCC)[N@@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499323 555430420 /nfs/dbraw/zinc/43/04/20/555430420.db2.gz KSNFBSWIWUFIDQ-HSZRJFAPSA-N 1 1 480.613 4.062 40 0 JIABMO CCC[C@@H](c1nnnn1CCOC)[N@H+](CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013499342 555430988 /nfs/dbraw/zinc/43/09/88/555430988.db2.gz ZBAVANQLGGYWOK-VWLOTQADSA-N 1 1 474.609 4.056 40 0 JIABMO CCC[C@@H](c1nnnn1CCOC)[N@@H+](CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013499342 555430991 /nfs/dbraw/zinc/43/09/91/555430991.db2.gz ZBAVANQLGGYWOK-VWLOTQADSA-N 1 1 474.609 4.056 40 0 JIABMO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013500144 555436881 /nfs/dbraw/zinc/43/68/81/555436881.db2.gz RDPUMDNEYJVAKA-UPVQGACJSA-N 1 1 464.614 4.288 40 0 JIABMO CCOC(=O)Cn1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500601 555441844 /nfs/dbraw/zinc/44/18/44/555441844.db2.gz AXGSGEAOEVOEIT-VWLOTQADSA-N 1 1 494.640 4.227 40 0 JIABMO CC[C@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013501214 555448707 /nfs/dbraw/zinc/44/87/07/555448707.db2.gz NAXPQMWDYUREQR-JOCHJYFZSA-N 1 1 490.564 4.171 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 ZINC000019934596 555552002 /nfs/dbraw/zinc/55/20/02/555552002.db2.gz SZBWJMCJPHMRKP-SANMLTNESA-N 1 1 472.570 4.478 40 0 JIABMO CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019941684 555561113 /nfs/dbraw/zinc/56/11/13/555561113.db2.gz JFWMVEAZCZKKBK-SANMLTNESA-N 1 1 499.663 4.184 40 0 JIABMO CC[C@H](C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)N(c1ccccc1)S(C)(=O)=O ZINC000013711497 555589230 /nfs/dbraw/zinc/58/92/30/555589230.db2.gz KCHJRDXNYDTPCR-AREMUKBSSA-N 1 1 491.657 4.165 40 0 JIABMO Clc1ccc([C@H](c2nnnn2Cc2cccs2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022929775 555982424 /nfs/dbraw/zinc/98/24/24/555982424.db2.gz GIROIBSECMOBPG-HSZRJFAPSA-N 1 1 465.026 4.344 40 0 JIABMO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013064629 556262497 /nfs/dbraw/zinc/26/24/97/556262497.db2.gz GOWTZPZJFOBFOU-LADGPHEKSA-N 1 1 464.614 4.206 40 0 JIABMO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013064629 556262499 /nfs/dbraw/zinc/26/24/99/556262499.db2.gz GOWTZPZJFOBFOU-LADGPHEKSA-N 1 1 464.614 4.206 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1 ZINC000030852608 556378226 /nfs/dbraw/zinc/37/82/26/556378226.db2.gz AFZADQJDWGPFKI-UHFFFAOYSA-N 1 1 474.586 4.077 40 0 JIABMO CCOc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 ZINC000019822635 556392573 /nfs/dbraw/zinc/39/25/73/556392573.db2.gz LLLQFESFFXTYKD-UHFFFAOYSA-N 1 1 494.661 4.157 40 0 JIABMO Cc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1C ZINC000019823491 556393812 /nfs/dbraw/zinc/39/38/12/556393812.db2.gz MMBUTBLCXMWRRV-QFIPXVFZSA-N 1 1 492.689 4.305 40 0 JIABMO COCC(=O)Nc1ccc(-c2noc([C@@H]3CCC[N@@H+]3Cc3ccc(C(F)(F)F)cc3)n2)cn1 ZINC000035425689 560080221 /nfs/dbraw/zinc/08/02/21/560080221.db2.gz LVBQOIMBUPLYTK-KRWDZBQOSA-N 1 1 461.444 4.072 40 0 biogenic,in-vitro JIABMO COCC(=O)Nc1ccc(-c2noc([C@@H]3CCC[N@H+]3Cc3ccc(C(F)(F)F)cc3)n2)cn1 ZINC000035425689 560080224 /nfs/dbraw/zinc/08/02/24/560080224.db2.gz LVBQOIMBUPLYTK-KRWDZBQOSA-N 1 1 461.444 4.072 40 0 biogenic,in-vitro JIABMO COCCOc1ccnc(-c2noc([C@@H]3CCC[N@@H+]3Cc3cccc(OC(F)(F)F)c3)n2)c1 ZINC000035425133 560080960 /nfs/dbraw/zinc/08/09/60/560080960.db2.gz ZWTKCBYLHFRFRC-IBGZPJMESA-N 1 1 464.444 4.393 40 0 biogenic,in-vitro JIABMO COCCOc1ccnc(-c2noc([C@@H]3CCC[N@H+]3Cc3cccc(OC(F)(F)F)c3)n2)c1 ZINC000035425133 560080962 /nfs/dbraw/zinc/08/09/62/560080962.db2.gz ZWTKCBYLHFRFRC-IBGZPJMESA-N 1 1 464.444 4.393 40 0 biogenic,in-vitro JIABMO O=C(COc1ccccc1)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000059559115 569606709 /nfs/dbraw/zinc/60/67/09/569606709.db2.gz AWGSNBFXJXTXES-UHFFFAOYSA-N 1 1 478.593 4.040 40 0 JIABMO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000033937169 569638728 /nfs/dbraw/zinc/63/87/28/569638728.db2.gz BGZABQAZKQXKGL-RPBOFIJWSA-N 1 1 486.620 4.198 40 0 JIABMO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000033937169 569638730 /nfs/dbraw/zinc/63/87/30/569638730.db2.gz BGZABQAZKQXKGL-RPBOFIJWSA-N 1 1 486.620 4.198 40 0 JIABMO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1 ZINC000033937312 569638926 /nfs/dbraw/zinc/63/89/26/569638926.db2.gz DGKIKIAKZDCIHA-ILBGXUMGSA-N 1 1 494.640 4.378 40 0 JIABMO COc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCC[N@@H+](C)CC3)cc2)cc1 ZINC000070647134 569695468 /nfs/dbraw/zinc/69/54/68/569695468.db2.gz IJNIQYINMSGIPS-UHFFFAOYSA-N 1 1 474.561 4.047 40 0 investigational JIABMO CC(C)Oc1ccc(NC(=O)c2ccc3nnc([C@@H]4C[N@@H+](Cc5ccccc5)CCN4C)n3c2)cc1 ZINC000096156651 569736921 /nfs/dbraw/zinc/73/69/21/569736921.db2.gz LZAJZMDTFZKJMD-VWLOTQADSA-N 1 1 484.604 4.258 40 0 JIABMO O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000039757450 569811503 /nfs/dbraw/zinc/81/15/03/569811503.db2.gz WRRWDCFEDPPKRA-SFHVURJKSA-N 1 1 473.976 4.239 40 0 JIABMO CCOc1ccc(OCC)c(NC(=O)C2CC[NH+](Cc3nc(-c4ccccc4)no3)CC2)c1 ZINC000051317137 569851340 /nfs/dbraw/zinc/85/13/40/569851340.db2.gz UZKLAAYCLHKEJL-UHFFFAOYSA-N 1 1 450.539 4.385 40 0 JIABMO CN(c1cc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)ccc1Cl)S(C)(=O)=O ZINC000225974257 570030445 /nfs/dbraw/zinc/03/04/45/570030445.db2.gz REXGBXGCSVBPMZ-UHFFFAOYSA-N 1 1 498.048 4.283 40 0 JIABMO O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000408870464 570059518 /nfs/dbraw/zinc/05/95/18/570059518.db2.gz FAGYMUYURDMZKR-NDEPHWFRSA-N 1 1 471.626 4.419 40 0 JIABMO COc1ccc(CCNC(=O)c2ccc(C[NH+]3CCN(c4ccccc4OC)CC3)cc2)cc1OC ZINC000408885332 570064379 /nfs/dbraw/zinc/06/43/79/570064379.db2.gz ZMKDKCVBESGTRI-UHFFFAOYSA-N 1 1 489.616 4.007 40 0 JIABMO O=C(c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000408922271 570077540 /nfs/dbraw/zinc/07/75/40/570077540.db2.gz YXANPAFARXPJNA-UHFFFAOYSA-N 1 1 472.608 4.106 40 0 JIABMO Cc1[nH+]ccn1Cc1cccc(C(=O)N2CCC[C@@]3(CN(c4ccc(F)cc4)C(=O)O3)CC2)c1 ZINC000257201494 570108112 /nfs/dbraw/zinc/10/81/12/570108112.db2.gz AHXFFWPENGKVLT-SANMLTNESA-N 1 1 462.525 4.401 40 0 JIABMO COc1ccccc1C[N@H+](C)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)C[C@H]1NC(=O)OC(C)(C)C ZINC000257204516 570109080 /nfs/dbraw/zinc/10/90/80/570109080.db2.gz AUZQIFSRBYFMSC-QQUTXWOLSA-N 1 1 477.001 4.255 40 0 JIABMO COc1ccccc1C[N@@H+](C)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)C[C@H]1NC(=O)OC(C)(C)C ZINC000257204516 570109081 /nfs/dbraw/zinc/10/90/81/570109081.db2.gz AUZQIFSRBYFMSC-QQUTXWOLSA-N 1 1 477.001 4.255 40 0 JIABMO C[N@H+]1CCC[C@@H]1C(=O)NC[C@]1(c2ccccc2)CC[C@@H]2[C@@H](O)C[C@@H](c3ccccc3)O[C@H]2CC1 ZINC000257210096 570111124 /nfs/dbraw/zinc/11/11/24/570111124.db2.gz BTDOTAFAEQNIHR-BISUKRMJSA-N 1 1 462.634 4.216 40 0 JIABMO Cc1[nH+]ccn1Cc1ccccc1C(=O)N1CCC[C@@]2(CN(CCc3ccccc3)C(=O)O2)CC1 ZINC000257221746 570114624 /nfs/dbraw/zinc/11/46/24/570114624.db2.gz DQIWTIXKSCRDGK-NDEPHWFRSA-N 1 1 472.589 4.300 40 0 JIABMO COc1ccc([C@H]2C[N@@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)CCCNc4ncccn4)C[C@@H]32)cc1 ZINC000257248632 570122759 /nfs/dbraw/zinc/12/27/59/570122759.db2.gz JENYFWJLXKQTIW-ZONZVBGPSA-N 1 1 485.632 4.194 40 0 JIABMO COCCNc1nc([C@H]2CCC[N@H+](CC(=O)Nc3ccc4c(c3)OCCCO4)C2)cc2ccccc21 ZINC000257285352 570134238 /nfs/dbraw/zinc/13/42/38/570134238.db2.gz PGRSXJKBMLFZJD-NRFANRHFSA-N 1 1 490.604 4.273 40 0 JIABMO COCCNc1nc([C@H]2CCC[N@@H+](CC(=O)Nc3ccc4c(c3)OCCCO4)C2)cc2ccccc21 ZINC000257285352 570134240 /nfs/dbraw/zinc/13/42/40/570134240.db2.gz PGRSXJKBMLFZJD-NRFANRHFSA-N 1 1 490.604 4.273 40 0 JIABMO Cc1cc(OCC2(CC(=O)N3CC[NH+](C)CC3)CCN(C(=O)c3ccccc3)CC2)ccc1Cl ZINC000257322942 570145390 /nfs/dbraw/zinc/14/53/90/570145390.db2.gz WIDILWUIBRMJCL-UHFFFAOYSA-N 1 1 484.040 4.114 40 0 JIABMO C[N@H+]1CCN(C(=O)c2cccc(Oc3ncccn3)c2)C[C@H](Cc2cnc3ccccc3c2)C1 ZINC000257338201 570149834 /nfs/dbraw/zinc/14/98/34/570149834.db2.gz YWKZUPSKJWHOOA-OAQYLSRUSA-N 1 1 453.546 4.064 40 0 JIABMO Cc1ccsc1C[N@H+]1CC[C@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@@H]12 ZINC000306140867 570178618 /nfs/dbraw/zinc/17/86/18/570178618.db2.gz VFWRFHLWCYTSLY-KCWPFWIISA-N 1 1 475.662 4.433 40 0 JIABMO COc1cc2cc(C[N@H+](Cc3nnnn3C3CCCCC3)C3CCCCC3)c(=O)[nH]c2cc1OC ZINC000001373638 194107725 /nfs/dbraw/zinc/10/77/25/194107725.db2.gz OWYGGEGXLODREP-UHFFFAOYSA-N 1 1 480.613 4.372 40 0 JIABMO COc1cc2cc(C[N@@H+](Cc3nnnn3C3CCCCC3)C3CCCCC3)c(=O)[nH]c2cc1OC ZINC000001373638 194107728 /nfs/dbraw/zinc/10/77/28/194107728.db2.gz OWYGGEGXLODREP-UHFFFAOYSA-N 1 1 480.613 4.372 40 0 JIABMO O=c1[nH]c2cc3c(cc2cc1C[N@H+](Cc1nnnn1C1CCCCC1)C1CCCCC1)OCO3 ZINC000001375780 194110560 /nfs/dbraw/zinc/11/05/60/194110560.db2.gz LTXDMEKAKZOGKY-UHFFFAOYSA-N 1 1 464.570 4.083 40 0 JIABMO O=c1[nH]c2cc3c(cc2cc1C[N@@H+](Cc1nnnn1C1CCCCC1)C1CCCCC1)OCO3 ZINC000001375780 194110563 /nfs/dbraw/zinc/11/05/63/194110563.db2.gz LTXDMEKAKZOGKY-UHFFFAOYSA-N 1 1 464.570 4.083 40 0 JIABMO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500126 520811969 /nfs/dbraw/zinc/81/19/69/520811969.db2.gz WBUUZOFYSSRKGM-QFIPXVFZSA-N 1 1 480.613 4.062 40 0 JIABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2Cl)CC1 ZINC000016681568 521698906 /nfs/dbraw/zinc/69/89/06/521698906.db2.gz RFVXTNJBHAKBFN-UHFFFAOYSA-N 1 1 481.847 4.371 40 0 JIABMO CCc1ccc(N(CC(=O)NCc2ccccc2-n2cc[nH+]c2C)S(=O)(=O)c2ccccc2)cc1 ZINC000020488999 523959378 /nfs/dbraw/zinc/95/93/78/523959378.db2.gz WDULEUDCJCDPEF-UHFFFAOYSA-N 1 1 488.613 4.255 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 ZINC000020492664 527384772 /nfs/dbraw/zinc/38/47/72/527384772.db2.gz QOZVHJIDSLQMHA-UHFFFAOYSA-N 1 1 488.613 4.309 40 0 JIABMO O=c1c(-c2ccc(OC(F)(F)F)cc2)ccc2n1C[C@H]1C[C@@H]2C[N@@H+](Cc2ccc(CO)o2)C1 ZINC000020503236 527448675 /nfs/dbraw/zinc/44/86/75/527448675.db2.gz URSZQLPSEAJPAY-DOTOQJQBSA-N 1 1 460.452 4.119 40 0 biogenic,in-vitro JIABMO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)[NH+]2CCCCCC2)cc1 ZINC000006300852 554529933 /nfs/dbraw/zinc/52/99/33/554529933.db2.gz XALBVNBXWIFQRW-VWLOTQADSA-N 1 1 472.593 4.154 40 0 JIABMO Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@H]3CCCO3)[N@@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 ZINC000006301708 554530197 /nfs/dbraw/zinc/53/01/97/554530197.db2.gz YRTLSKOISLUHMT-BWKNWUBXSA-N 1 1 490.652 4.446 40 0 JIABMO Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@H]3CCCO3)[N@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 ZINC000006301708 554530202 /nfs/dbraw/zinc/53/02/02/554530202.db2.gz YRTLSKOISLUHMT-BWKNWUBXSA-N 1 1 490.652 4.446 40 0 JIABMO CCC[C@H](c1nnnn1CCOC)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499621 555433587 /nfs/dbraw/zinc/43/35/87/555433587.db2.gz PSKWXPXNGXCGLB-XMMPIXPASA-N 1 1 466.630 4.454 40 0 JIABMO CC[N@H+]1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(C)cc1 ZINC000013511803 555483540 /nfs/dbraw/zinc/48/35/40/555483540.db2.gz SEVBLPAIGPJGCI-QFIPXVFZSA-N 1 1 476.577 4.126 40 0 JIABMO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC[NH+]2CCCCC2)ccc1Cl ZINC000013648086 555552399 /nfs/dbraw/zinc/55/23/99/555552399.db2.gz AWKIWJRLJCHGCU-UHFFFAOYSA-N 1 1 450.004 4.055 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 ZINC000020107623 555641576 /nfs/dbraw/zinc/64/15/76/555641576.db2.gz LVBNNADLIXTAEI-UHFFFAOYSA-N 1 1 492.576 4.216 40 0 JIABMO CC1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2)CC1 ZINC000020112742 555650220 /nfs/dbraw/zinc/65/02/20/555650220.db2.gz ONGZJHJHGDNSBF-UHFFFAOYSA-N 1 1 464.591 4.367 40 0 JIABMO CCC(=O)N1c2ccc(C)cc2[C@H](N(C(=O)C[NH+]2CCC(C(N)=O)CC2)c2ccc(C)cc2)C[C@@H]1C ZINC000010383832 555702870 /nfs/dbraw/zinc/70/28/70/555702870.db2.gz TUWXCOBNXWOGNB-HFZDXXHNSA-N 1 1 490.648 4.110 40 0 JIABMO COC(=O)c1ccccc1NC(=O)c1ccc(C[NH+]2CCN(c3ccccc3OC)CC2)cc1 ZINC000020241877 555737701 /nfs/dbraw/zinc/73/77/01/555737701.db2.gz FEGZCJZSNGRRRV-UHFFFAOYSA-N 1 1 459.546 4.056 40 0 JIABMO CCOC(=O)c1c(NC(=O)C[N@H+]2C[C@H](C)C[C@H](C)C2)sc2c1CCN(Cc1ccccc1)C2 ZINC000022705972 555943207 /nfs/dbraw/zinc/94/32/07/555943207.db2.gz IHTFCKCMSUHVFC-KDURUIRLSA-N 1 1 469.651 4.400 40 0 JIABMO CCOC(=O)c1c(NC(=O)C[N@@H+]2C[C@H](C)C[C@H](C)C2)sc2c1CCN(Cc1ccccc1)C2 ZINC000022705972 555943208 /nfs/dbraw/zinc/94/32/08/555943208.db2.gz IHTFCKCMSUHVFC-KDURUIRLSA-N 1 1 469.651 4.400 40 0 JIABMO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCCC3)ccc2Cl)c1 ZINC000022913688 555968879 /nfs/dbraw/zinc/96/88/79/555968879.db2.gz DUMVLRMQCVVYFO-UHFFFAOYSA-N 1 1 450.004 4.055 40 0 JIABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Br)cc2Cl)CC1 ZINC000016681592 556151203 /nfs/dbraw/zinc/15/12/03/556151203.db2.gz WBFNVJDRLCQMNE-UHFFFAOYSA-N 1 1 481.847 4.371 40 0 JIABMO COc1cc2c3c(c1)-c1c(ccc(OC)c1Oc1nnnn1-c1ccccc1)C[C@H]3[N@H+](C)CC2 ZINC000017106475 556217042 /nfs/dbraw/zinc/21/70/42/556217042.db2.gz MBCIKVGZJTVLBI-OAQYLSRUSA-N 1 1 455.518 4.224 40 0 JIABMO COc1cc2c3c(c1)-c1c(ccc(OC)c1Oc1nnnn1-c1ccccc1)C[C@H]3[N@@H+](C)CC2 ZINC000017106475 556217044 /nfs/dbraw/zinc/21/70/44/556217044.db2.gz MBCIKVGZJTVLBI-OAQYLSRUSA-N 1 1 455.518 4.224 40 0 JIABMO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013064865 556263340 /nfs/dbraw/zinc/26/33/40/556263340.db2.gz SMTLZOMYUXMONH-URXFXBBRSA-N 1 1 464.614 4.206 40 0 JIABMO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013064865 556263343 /nfs/dbraw/zinc/26/33/43/556263343.db2.gz SMTLZOMYUXMONH-URXFXBBRSA-N 1 1 464.614 4.206 40 0 JIABMO COc1ccc(C[N@@H+]2CC[C@@](C)(O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2cccs2)cc1 ZINC000514289997 560030657 /nfs/dbraw/zinc/03/06/57/560030657.db2.gz QSZSKIFHVVJUPR-SONWIMMPSA-N 1 1 454.567 4.392 40 0 biogenic,in-vitro JIABMO COc1ccc(C[N@H+]2CC[C@@](C)(O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2cccs2)cc1 ZINC000514289997 560030659 /nfs/dbraw/zinc/03/06/59/560030659.db2.gz QSZSKIFHVVJUPR-SONWIMMPSA-N 1 1 454.567 4.392 40 0 biogenic,in-vitro JIABMO O=C1[C@@H]2C[C@@H](C[N@H+]2C2CCOCC2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 ZINC000096111961 560061081 /nfs/dbraw/zinc/06/10/81/560061081.db2.gz NXGONNSJSRDFSK-FPOVZHCZSA-N 1 1 462.468 4.133 40 0 biogenic,in-vitro JIABMO Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)[N@@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 ZINC000008586198 562940793 /nfs/dbraw/zinc/94/07/93/562940793.db2.gz FRHOJUQTGUZAIY-URXFXBBRSA-N 1 1 476.625 4.138 40 0 JIABMO Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)[N@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 ZINC000008586198 562940795 /nfs/dbraw/zinc/94/07/95/562940795.db2.gz FRHOJUQTGUZAIY-URXFXBBRSA-N 1 1 476.625 4.138 40 0 JIABMO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000033936974 569638150 /nfs/dbraw/zinc/63/81/50/569638150.db2.gz LQHDKOXUVPPQMJ-ISKFKSNPSA-N 1 1 464.614 4.288 40 0 JIABMO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000033937054 569638383 /nfs/dbraw/zinc/63/83/83/569638383.db2.gz SMTLZOMYUXMONH-ZJSXRUAMSA-N 1 1 464.614 4.206 40 0 JIABMO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000033937054 569638385 /nfs/dbraw/zinc/63/83/85/569638385.db2.gz SMTLZOMYUXMONH-ZJSXRUAMSA-N 1 1 464.614 4.206 40 0 JIABMO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937172 569638706 /nfs/dbraw/zinc/63/87/06/569638706.db2.gz WAUHLDQCJWPFGO-AOYPEHQESA-N 1 1 486.620 4.198 40 0 JIABMO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937172 569638708 /nfs/dbraw/zinc/63/87/08/569638708.db2.gz WAUHLDQCJWPFGO-AOYPEHQESA-N 1 1 486.620 4.198 40 0 JIABMO O=C(NCc1cccc(CN2CCOCC2)c1)C1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1 ZINC000038831329 569808518 /nfs/dbraw/zinc/80/85/18/569808518.db2.gz MFTNXOXXPZIIEB-UHFFFAOYSA-N 1 1 476.448 4.354 40 0 JIABMO O=C(NCc1ccc(CN2CCOCC2)cc1)C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000038831343 569808592 /nfs/dbraw/zinc/80/85/92/569808592.db2.gz IIOKYZLCKUENQJ-UHFFFAOYSA-N 1 1 476.448 4.354 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 ZINC000216310690 569878293 /nfs/dbraw/zinc/87/82/93/569878293.db2.gz NMSDZENUSNTDED-UHFFFAOYSA-N 1 1 487.025 4.329 40 0 JIABMO CCCNS(=O)(=O)c1ccc(CCC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000222873681 569893256 /nfs/dbraw/zinc/89/32/56/569893256.db2.gz XFRUQYNDIDPUCX-UHFFFAOYSA-N 1 1 489.041 4.128 40 0 JIABMO Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCC[N@H+]2CCc3ccccc3C2)cc1 ZINC000225385947 569994374 /nfs/dbraw/zinc/99/43/74/569994374.db2.gz RCLRTXQEGISHQY-BWAHOGKJSA-N 1 1 459.615 4.392 40 0 JIABMO Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1CCC[N@H+](Cc2ccc(Cl)cc2Cl)C1 ZINC000225907839 570026924 /nfs/dbraw/zinc/02/69/24/570026924.db2.gz LPSBLBFGSVLCJR-QGZVFWFLSA-N 1 1 484.449 4.403 40 0 JIABMO Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1CCC[N@@H+](Cc2ccc(Cl)cc2Cl)C1 ZINC000225907839 570026925 /nfs/dbraw/zinc/02/69/25/570026925.db2.gz LPSBLBFGSVLCJR-QGZVFWFLSA-N 1 1 484.449 4.403 40 0 JIABMO 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C[N@H+]1CCN(C(=O)c2cccc(Oc3ncccn3)c2)C[C@@H](Cc2cnc3ccccc3c2)C1 ZINC000257338200 570149806 /nfs/dbraw/zinc/14/98/06/570149806.db2.gz YWKZUPSKJWHOOA-NRFANRHFSA-N 1 1 453.546 4.064 40 0 JIABMO Cc1cc(C)c2cc(CN(CCC[NH+]3CCOCC3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1 ZINC000000874810 193938645 /nfs/dbraw/zinc/93/86/45/193938645.db2.gz JRIULTFMZNXIOU-UHFFFAOYSA-N 1 1 482.625 4.205 40 0 JIABMO COc1ccc(Cl)cc1NC(=O)C[NH+]1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 ZINC000001380610 194113094 /nfs/dbraw/zinc/11/30/94/194113094.db2.gz LVUZVNMSYFJPMS-UHFFFAOYSA-N 1 1 467.879 4.388 40 0 JIABMO CCOc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccccc3Cl)cc2c1 ZINC000020109224 521282295 /nfs/dbraw/zinc/28/22/95/521282295.db2.gz MTDITIBBWXNTPW-UHFFFAOYSA-N 1 1 499.011 4.337 40 0 JIABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)cc2Cl)CC1 ZINC000016681573 521699438 /nfs/dbraw/zinc/69/94/38/521699438.db2.gz GLXYDMGNNOTLPW-UHFFFAOYSA-N 1 1 461.031 4.396 40 0 JIABMO C[C@H](NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000044857127 524912094 /nfs/dbraw/zinc/91/20/94/524912094.db2.gz OFMUSUNTCDFDIM-HNNXBMFYSA-N 1 1 469.434 4.486 40 0 JIABMO O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)[C@@]1(c3ccccc3N(Cc3ccc(F)cc3)C1=O)[N@@H+]1CCCC[C@@H]21 ZINC000014944839 527111089 /nfs/dbraw/zinc/11/10/89/527111089.db2.gz XBBKJXQYCRFCCP-VWDBNSKXSA-N 1 1 495.554 4.242 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000020460299 527374281 /nfs/dbraw/zinc/37/42/81/527374281.db2.gz QCYQBGARTQXHGE-UHFFFAOYSA-N 1 1 474.586 4.244 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000020458406 527384414 /nfs/dbraw/zinc/38/44/14/527384414.db2.gz VXEXIMXLRVHEPY-UHFFFAOYSA-N 1 1 492.576 4.140 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000044949867 527384695 /nfs/dbraw/zinc/38/46/95/527384695.db2.gz PBBWWCDPJPLVOV-UHFFFAOYSA-N 1 1 495.432 4.350 40 0 JIABMO Cc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)c(C)c1 ZINC000000885015 553823708 /nfs/dbraw/zinc/82/37/08/553823708.db2.gz HBOHMPXFNIZLHH-UHFFFAOYSA-N 1 1 478.662 4.375 40 0 JIABMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@]1(N3CCOCC3)[C@@H]2N=NN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000005519353 554491620 /nfs/dbraw/zinc/49/16/20/554491620.db2.gz UCRXMODNWGXRKZ-DZOHQFGASA-N 1 1 463.426 4.175 40 0 JIABMO COc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCCC3)cc2c1 ZINC000013498651 555423380 /nfs/dbraw/zinc/42/33/80/555423380.db2.gz RQTCLMFCGAHDCE-ZCYQVOJMSA-N 1 1 494.640 4.234 40 0 JIABMO CCC[C@H](c1nnnn1CCOC)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499539 555432595 /nfs/dbraw/zinc/43/25/95/555432595.db2.gz BGUHOLRVLCTSCK-XMMPIXPASA-N 1 1 466.630 4.454 40 0 JIABMO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500106 555436512 /nfs/dbraw/zinc/43/65/12/555436512.db2.gz GGRPZQFCLBJSGP-GOTSBHOMSA-N 1 1 464.614 4.288 40 0 JIABMO CC(C)[C@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500690 555442978 /nfs/dbraw/zinc/44/29/78/555442978.db2.gz BWRZJHCJFBSETR-XMMPIXPASA-N 1 1 490.564 4.027 40 0 JIABMO Cc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]c2cc1C ZINC000019940764 555559139 /nfs/dbraw/zinc/55/91/39/555559139.db2.gz GZYCYEKZDFAOSL-HHHXNRCGSA-N 1 1 497.647 4.154 40 0 JIABMO CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)c(C)c2[nH]c1=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019941515 555560646 /nfs/dbraw/zinc/56/06/46/555560646.db2.gz RWMXONYKABECCN-SANMLTNESA-N 1 1 499.663 4.184 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 ZINC000020105445 555639044 /nfs/dbraw/zinc/63/90/44/555639044.db2.gz URNIVVNQIFUNJO-UHFFFAOYSA-N 1 1 488.613 4.309 40 0 JIABMO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013063857 556261233 /nfs/dbraw/zinc/26/12/33/556261233.db2.gz YXFQHQZSGNKVRM-AZGAKELHSA-N 1 1 486.620 4.198 40 0 JIABMO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013063857 556261235 /nfs/dbraw/zinc/26/12/35/556261235.db2.gz YXFQHQZSGNKVRM-AZGAKELHSA-N 1 1 486.620 4.198 40 0 JIABMO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CC[NH+](Cc4ccccc4)CC3)cc2c1 ZINC000019568086 556354978 /nfs/dbraw/zinc/35/49/78/556354978.db2.gz WZNAAQXBIORJDY-HHHXNRCGSA-N 1 1 497.647 4.154 40 0 JIABMO CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2C[N@@H+](Cc3ccc4c(c3)OCO4)C[C@H]21 ZINC000514289331 560032943 /nfs/dbraw/zinc/03/29/43/560032943.db2.gz IJDALJNMUCKLJC-BWKNWUBXSA-N 1 1 464.468 4.078 40 0 biogenic,in-vitro JIABMO CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2C[N@H+](Cc3ccc4c(c3)OCO4)C[C@H]21 ZINC000514289331 560032944 /nfs/dbraw/zinc/03/29/44/560032944.db2.gz IJDALJNMUCKLJC-BWKNWUBXSA-N 1 1 464.468 4.078 40 0 biogenic,in-vitro JIABMO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000033937304 569638915 /nfs/dbraw/zinc/63/89/15/569638915.db2.gz GGRPZQFCLBJSGP-DHIUTWEWSA-N 1 1 464.614 4.288 40 0 JIABMO COc1ccc(-c2nc(-c3noc4ccc(C(=O)NCCC[NH+]5CCOCC5)cc43)cs2)cc1 ZINC000096037883 569732385 /nfs/dbraw/zinc/73/23/85/569732385.db2.gz QAJCVWVNCFCCLZ-UHFFFAOYSA-N 1 1 478.574 4.079 40 0 JIABMO Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCCC3)ccc2Cl)c1 ZINC000037020852 569781219 /nfs/dbraw/zinc/78/12/19/569781219.db2.gz QKIASYXANKRPGJ-UHFFFAOYSA-N 1 1 464.031 4.363 40 0 JIABMO COc1ccccc1N1CC[NH+](Cc2coc(=O)c(C[N@@H+]3C[C@]4(C)C[C@H]3CC(C)(C)C4)c2[O-])CC1 ZINC000101363869 569794382 /nfs/dbraw/zinc/79/43/82/569794382.db2.gz IIKSPZGJTMRCLP-LYZGTLIUSA-N 1 1 481.637 4.077 40 0 JIABMO COc1ccccc1N1CC[NH+](Cc2coc(=O)c(C[N@H+]3C[C@]4(C)C[C@H]3CC(C)(C)C4)c2[O-])CC1 ZINC000101363869 569794383 /nfs/dbraw/zinc/79/43/83/569794383.db2.gz IIKSPZGJTMRCLP-LYZGTLIUSA-N 1 1 481.637 4.077 40 0 JIABMO O[C@@H](C[N@H+](Cc1ccccc1)C[C@H](O)[C@@H]1CCc2cc(F)ccc2O1)[C@H]1CCc2cc(F)ccc2O1 ZINC000038211801 569801142 /nfs/dbraw/zinc/80/11/42/569801142.db2.gz STEPXTPIBUXRLE-YFVZOPNBSA-N 1 1 495.566 4.276 40 0 in-vitro JIABMO O=C(NCc1ccc(CN2CCOCC2)cc1)C1CC[NH+](Cc2c(Cl)cccc2Cl)CC1 ZINC000038831353 569808648 /nfs/dbraw/zinc/80/86/48/569808648.db2.gz BKGOEWTYWQTTCO-UHFFFAOYSA-N 1 1 476.448 4.354 40 0 JIABMO CC(C)N1CC[N@@H+](CC2CC2)C[C@H]1c1nnc2ccc(C(=O)Nc3ccc(Cl)cc3)cn21 ZINC000107189634 569856363 /nfs/dbraw/zinc/85/63/63/569856363.db2.gz YLIBQWHJZLMCON-NRFANRHFSA-N 1 1 452.990 4.112 40 0 JIABMO O=C(N/C(=C/c1c[nH]c2ccccc12)C(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccccc1 ZINC000211525779 569876195 /nfs/dbraw/zinc/87/61/95/569876195.db2.gz ICQJQZNGFLQVJL-ZXVVBBHZSA-N 1 1 464.569 4.283 40 0 JIABMO Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCC[N@H+]2CCc3ccccc3C2)c1 ZINC000224326884 569940724 /nfs/dbraw/zinc/94/07/24/569940724.db2.gz DXEKHTCCYVUVDE-BWAHOGKJSA-N 1 1 459.615 4.392 40 0 JIABMO CC(C)c1ccc(OCC(=O)NCc2cccc(C[NH+]3CCOCC3)c2)c(Br)c1 ZINC000224732733 569955275 /nfs/dbraw/zinc/95/52/75/569955275.db2.gz CNRVVPGNOBILKZ-UHFFFAOYSA-N 1 1 461.400 4.100 40 0 JIABMO COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 ZINC000225583888 570007515 /nfs/dbraw/zinc/00/75/15/570007515.db2.gz XVDAIVXYNGEPOW-UHFFFAOYSA-N 1 1 498.020 4.025 40 0 JIABMO O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@@H]2CCC[N@@H+](Cc3ccccc3)C2)c2ccccc2O1 ZINC000225901596 570026616 /nfs/dbraw/zinc/02/66/16/570026616.db2.gz BTIPBAICGAPUFA-SHQCIBLASA-N 1 1 469.585 4.009 40 0 JIABMO CN(c1cc(C(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)ccc1Cl)S(C)(=O)=O ZINC000225972137 570030480 /nfs/dbraw/zinc/03/04/80/570030480.db2.gz YSQCOEQULHERMR-UHFFFAOYSA-N 1 1 481.405 4.169 40 0 JIABMO Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)c(C)c1 ZINC000226037849 570033718 /nfs/dbraw/zinc/03/37/18/570033718.db2.gz ZMWOUHVKBYQSSR-UHFFFAOYSA-N 1 1 489.041 4.052 40 0 JIABMO CC(=O)N1CCN([C@@H]2CC[C@@H]([N@@H+](C)Cc3cc(C(C)(C)C)ccc3OCc3ccccc3)[C@H]2O)CC1 ZINC000257216636 570113142 /nfs/dbraw/zinc/11/31/42/570113142.db2.gz CVLUJXKZSODIDV-LSMIHOHGSA-N 1 1 493.692 4.051 40 0 JIABMO CC(=O)Nc1ccc(NC(=O)C[N@@H+]2C[C@@H](c3ccccc3)[C@H]3[C@@H]2CCCCCN3C(C)=O)c(Cl)c1 ZINC000257236806 570119252 /nfs/dbraw/zinc/11/92/52/570119252.db2.gz HDVYSZJABASOLE-LNBJVWSJSA-N 1 1 497.039 4.496 40 0 JIABMO CC(=O)Nc1ccc(NC(=O)C[N@H+]2C[C@@H](c3ccccc3)[C@H]3[C@@H]2CCCCCN3C(C)=O)c(Cl)c1 ZINC000257236806 570119253 /nfs/dbraw/zinc/11/92/53/570119253.db2.gz HDVYSZJABASOLE-LNBJVWSJSA-N 1 1 497.039 4.496 40 0 JIABMO O=C(C[N@@H+]1CCc2ccccc2C1)N1CCC[C@]2(CN(c3cccc(Cl)c3)C(=O)O2)CC1 ZINC000257238557 570119749 /nfs/dbraw/zinc/11/97/49/570119749.db2.gz HLORHVUTMMRPER-RUZDIDTESA-N 1 1 453.970 4.106 40 0 JIABMO O=C(C[N@H+]1CCc2ccccc2C1)N1CCC[C@]2(CN(c3cccc(Cl)c3)C(=O)O2)CC1 ZINC000257238557 570119750 /nfs/dbraw/zinc/11/97/50/570119750.db2.gz HLORHVUTMMRPER-RUZDIDTESA-N 1 1 453.970 4.106 40 0 JIABMO Cc1cc(OC[C@]2(O)CCC[N@H+](CC(=O)NC(C)(C)Cc3ccccc3)C2)cc(C)c1Cl ZINC000257253067 570124139 /nfs/dbraw/zinc/12/41/39/570124139.db2.gz JXLCJEPIBWKTQZ-SANMLTNESA-N 1 1 459.030 4.300 40 0 JIABMO Cc1cc(OC[C@]2(O)CCC[N@@H+](CC(=O)NC(C)(C)Cc3ccccc3)C2)cc(C)c1Cl ZINC000257253067 570124141 /nfs/dbraw/zinc/12/41/41/570124141.db2.gz JXLCJEPIBWKTQZ-SANMLTNESA-N 1 1 459.030 4.300 40 0 JIABMO COc1cc2c(cc1NC(=O)CN1C[C@H](O)[C@]3(CCC[N@H+]3CCc3ccccc3)C1)oc1ccccc12 ZINC000257285119 570134221 /nfs/dbraw/zinc/13/42/21/570134221.db2.gz PFSVWVDTZFDNLX-JDXGNMNLSA-N 1 1 499.611 4.287 40 0 JIABMO Cc1cccc(C)c1NC(=O)C[NH+]1CCC2(CC1)CCC(C)(C)N(S(=O)(=O)CC(C)C)C2 ZINC000257294964 570136894 /nfs/dbraw/zinc/13/68/94/570136894.db2.gz QWLDTYSQSJEWGR-UHFFFAOYSA-N 1 1 463.688 4.184 40 0 JIABMO COCCNc1nc(C2CC[NH+](CC(=O)Nc3ccc4c(c3)OCCCO4)CC2)cc2ccccc21 ZINC000257315584 570143240 /nfs/dbraw/zinc/14/32/40/570143240.db2.gz VCBFNCHNOJKKNA-UHFFFAOYSA-N 1 1 490.604 4.273 40 0 JIABMO Cc1ccccc1C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000257321403 570144811 /nfs/dbraw/zinc/14/48/11/570144811.db2.gz WBNAQURMCWIUDV-UHFFFAOYSA-N 1 1 484.040 4.114 40 0 JIABMO Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CCC[N@H+](Cc3ccc(F)cn3)C2)ccc1Cl ZINC000257325784 570146276 /nfs/dbraw/zinc/14/62/76/570146276.db2.gz WUKYKMCHGXTUMD-SANMLTNESA-N 1 1 489.035 4.008 40 0 JIABMO Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CCC[N@@H+](Cc3ccc(F)cn3)C2)ccc1Cl ZINC000257325784 570146277 /nfs/dbraw/zinc/14/62/77/570146277.db2.gz WUKYKMCHGXTUMD-SANMLTNESA-N 1 1 489.035 4.008 40 0 JIABMO OCCC[N@H+](Cc1ccc(OCCn2cccn2)cc1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 ZINC000257331853 570148126 /nfs/dbraw/zinc/14/81/26/570148126.db2.gz XUNXSXSHFSAIIB-RUZDIDTESA-N 1 1 498.627 4.316 40 0 JIABMO O=C1O[C@]2(CN1c1cccc(Cl)c1)COCC[N@H+](Cc1cccc(Oc3ncccn3)c1)C2 ZINC000257335057 570149067 /nfs/dbraw/zinc/14/90/67/570149067.db2.gz YINFQKIQHMBURR-XMMPIXPASA-N 1 1 466.925 4.150 40 0 JIABMO O=C1O[C@]2(CN1c1cccc(Cl)c1)COCC[N@@H+](Cc1cccc(Oc3ncccn3)c1)C2 ZINC000257335057 570149069 /nfs/dbraw/zinc/14/90/69/570149069.db2.gz YINFQKIQHMBURR-XMMPIXPASA-N 1 1 466.925 4.150 40 0 JIABMO O=C(C[N@@H+]1CC[C@@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1ccc(Br)cc1 ZINC000257338025 570149866 /nfs/dbraw/zinc/14/98/66/570149866.db2.gz YVMPAOBSWOPAHX-GGAORHGYSA-N 1 1 459.384 4.228 40 0 JIABMO O=C(C[N@H+]1CC[C@@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1ccc(Br)cc1 ZINC000257338025 570149868 /nfs/dbraw/zinc/14/98/68/570149868.db2.gz YVMPAOBSWOPAHX-GGAORHGYSA-N 1 1 459.384 4.228 40 0 JIABMO Cc1cccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c1 ZINC000000884887 193947468 /nfs/dbraw/zinc/94/74/68/193947468.db2.gz LYFDZVXLQYREGS-UHFFFAOYSA-N 1 1 478.662 4.375 40 0 JIABMO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 ZINC000001325996 194087087 /nfs/dbraw/zinc/08/70/87/194087087.db2.gz FRWWIVGGMFXRPO-QFIPXVFZSA-N 1 1 478.597 4.297 40 0 JIABMO CC[C@@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 ZINC000001325996 194087089 /nfs/dbraw/zinc/08/70/89/194087089.db2.gz FRWWIVGGMFXRPO-QFIPXVFZSA-N 1 1 478.597 4.297 40 0 JIABMO COc1ccc2cc(C[N@H+](Cc3nnnn3CCc3ccccc3)C3CCCCC3)c(=O)[nH]c2c1 ZINC000001373301 194107271 /nfs/dbraw/zinc/10/72/71/194107271.db2.gz UPTQJIVZWFQOLE-UHFFFAOYSA-N 1 1 472.593 4.101 40 0 JIABMO COc1ccc2cc(C[N@@H+](Cc3nnnn3CCc3ccccc3)C3CCCCC3)c(=O)[nH]c2c1 ZINC000001373301 194107272 /nfs/dbraw/zinc/10/72/72/194107272.db2.gz UPTQJIVZWFQOLE-UHFFFAOYSA-N 1 1 472.593 4.101 40 0 JIABMO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000001375063 194109564 /nfs/dbraw/zinc/10/95/64/194109564.db2.gz GOWTZPZJFOBFOU-VWNXMTODSA-N 1 1 464.614 4.206 40 0 JIABMO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000001375063 194109567 /nfs/dbraw/zinc/10/95/67/194109567.db2.gz GOWTZPZJFOBFOU-VWNXMTODSA-N 1 1 464.614 4.206 40 0 JIABMO O=C(c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000004199829 194384229 /nfs/dbraw/zinc/38/42/29/194384229.db2.gz GPLHYXPUZDDDEK-OWCLPIDISA-N 1 1 453.896 4.117 40 0 JIABMO CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCC[N@H+]3CC)C(=O)Nc3ccccc3OC)cc2c1 ZINC000012708950 195093797 /nfs/dbraw/zinc/09/37/97/195093797.db2.gz GWDICWMLMPFUDW-NRFANRHFSA-N 1 1 478.593 4.454 40 0 JIABMO Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCC(C)CC4)cc3)cc2)n1 ZINC000022520414 524590677 /nfs/dbraw/zinc/59/06/77/524590677.db2.gz IFJUIEHXKVIRPS-UHFFFAOYSA-N 1 1 493.633 4.378 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 ZINC000022430045 527383994 /nfs/dbraw/zinc/38/39/94/527383994.db2.gz LLADTYRZTOGYAH-UHFFFAOYSA-N 1 1 474.586 4.001 40 0 JIABMO Cc1cccc2cc(C[N@H+](Cc3nnnn3CCc3ccccc3)C3CCCCC3)c(=O)[nH]c12 ZINC000013494299 555403875 /nfs/dbraw/zinc/40/38/75/555403875.db2.gz ZRZPOVYTIPNTPO-UHFFFAOYSA-N 1 1 456.594 4.401 40 0 JIABMO Cc1cccc2cc(C[N@@H+](Cc3nnnn3CCc3ccccc3)C3CCCCC3)c(=O)[nH]c12 ZINC000013494299 555403879 /nfs/dbraw/zinc/40/38/79/555403879.db2.gz ZRZPOVYTIPNTPO-UHFFFAOYSA-N 1 1 456.594 4.401 40 0 JIABMO Cc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]c2cc1C ZINC000019940765 555559172 /nfs/dbraw/zinc/55/91/72/555559172.db2.gz GZYCYEKZDFAOSL-MHZLTWQESA-N 1 1 497.647 4.154 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 ZINC000020111614 555648504 /nfs/dbraw/zinc/64/85/04/555648504.db2.gz FVWBIGLTUDPLFO-UHFFFAOYSA-N 1 1 488.613 4.385 40 0 JIABMO CCC(=O)N1c2ccc(C)cc2[C@H](N(C(=O)C[NH+]2CCC(C(N)=O)CC2)c2ccc(C)cc2)C[C@H]1C ZINC000010383845 555702739 /nfs/dbraw/zinc/70/27/39/555702739.db2.gz TUWXCOBNXWOGNB-QFQXNSOFSA-N 1 1 490.648 4.110 40 0 JIABMO Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)C2CCCCC2)c(C)c1 ZINC000014414242 555813242 /nfs/dbraw/zinc/81/32/42/555813242.db2.gz AZCFSLJRDGSABC-UHFFFAOYSA-N 1 1 497.705 4.280 40 0 JIABMO O=C1C[C@H](N2CC[NH+](Cc3ccccc3)CC2)C(=O)N1c1ccccc1Sc1ccccc1 ZINC000022564563 555935304 /nfs/dbraw/zinc/93/53/04/555935304.db2.gz NSVICTVSNJQHBV-DEOSSOPVSA-N 1 1 457.599 4.288 40 0 JIABMO COc1ccc(Cn2nnnc2[C@H](c2ccc(Cl)cc2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022929502 555982095 /nfs/dbraw/zinc/98/20/95/555982095.db2.gz KLOSRDKYVHPBFJ-SANMLTNESA-N 1 1 489.023 4.291 40 0 JIABMO Clc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022929778 555982303 /nfs/dbraw/zinc/98/23/03/555982303.db2.gz GIROIBSECMOBPG-QHCPKHFHSA-N 1 1 465.026 4.344 40 0 JIABMO Cc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]c2c1 ZINC000019221970 556335667 /nfs/dbraw/zinc/33/56/67/556335667.db2.gz XMAQRGZIZIEXME-HHHXNRCGSA-N 1 1 497.647 4.235 40 0 JIABMO COc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC ZINC000248006372 560036810 /nfs/dbraw/zinc/03/68/10/560036810.db2.gz VNKCHUMFJCPYPJ-BBVXACFBSA-N 1 1 468.594 4.328 40 0 biogenic,in-vitro JIABMO COc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC ZINC000248006372 560036812 /nfs/dbraw/zinc/03/68/12/560036812.db2.gz VNKCHUMFJCPYPJ-BBVXACFBSA-N 1 1 468.594 4.328 40 0 biogenic,in-vitro JIABMO COc1cc(NC(=S)NC[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3c2cc(-c3ccccc3)nn2C)cc(OC)c1 ZINC000008635780 569592428 /nfs/dbraw/zinc/59/24/28/569592428.db2.gz AJLHXMZQAHWCRD-LEEZEASISA-N 1 1 491.661 4.269 40 0 biogenic,in-vitro JIABMO COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@]3(C(=O)OCc4ccccc4)CCC[N@H+]23)c1 ZINC000100194934 569755040 /nfs/dbraw/zinc/75/50/40/569755040.db2.gz MFNIPGOPRSBYLE-DZNDNOMISA-N 1 1 496.563 4.134 40 0 JIABMO COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@]3(C(=O)OCc4ccccc4)CCC[N@@H+]23)c1 ZINC000100194934 569755041 /nfs/dbraw/zinc/75/50/41/569755041.db2.gz MFNIPGOPRSBYLE-DZNDNOMISA-N 1 1 496.563 4.134 40 0 JIABMO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000101344399 569793901 /nfs/dbraw/zinc/79/39/01/569793901.db2.gz UOMKNIOOXOCHDJ-FLFXDLLNSA-N 1 1 470.356 4.041 40 0 JIABMO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000101344399 569793902 /nfs/dbraw/zinc/79/39/02/569793902.db2.gz UOMKNIOOXOCHDJ-FLFXDLLNSA-N 1 1 470.356 4.041 40 0 JIABMO O[C@H](C[N@@H+](Cc1ccccc1)C[C@H](O)[C@@H]1CCc2cc(F)ccc2O1)[C@H]1CCc2cc(F)ccc2O1 ZINC000038211802 569801078 /nfs/dbraw/zinc/80/10/78/569801078.db2.gz STEPXTPIBUXRLE-HLHCDTNTSA-N 1 1 495.566 4.276 40 0 in-vitro JIABMO CS(=O)(=O)Nc1cc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)ccc1Cl ZINC000225971117 570030319 /nfs/dbraw/zinc/03/03/19/570030319.db2.gz XCDRNZWBPWEEPV-UHFFFAOYSA-N 1 1 484.021 4.259 40 0 JIABMO CC(C)C[C@@H](C(=O)N1CCCC2=C[C@H]3C[C@H](C[N@H+]4CCCC[C@H]34)[C@@H]21)N1Cc2ccccc2C1=O ZINC000257198499 570107354 /nfs/dbraw/zinc/10/73/54/570107354.db2.gz AQAZCFGOAGWBNN-XWKNKFAXSA-N 1 1 461.650 4.479 40 0 JIABMO Cc1ccc(C2(C(=O)N3CC[N@H+](C)C[C@@H](Cc4cccc5ncccc45)C3)CCOCC2)cc1 ZINC000257233682 570118169 /nfs/dbraw/zinc/11/81/69/570118169.db2.gz GQFDRQOOUWFFRS-HSZRJFAPSA-N 1 1 457.618 4.224 40 0 JIABMO C[N@H+]1CCN(C(=O)c2cccc(Nc3ncccn3)c2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257235336 570118761 /nfs/dbraw/zinc/11/87/61/570118761.db2.gz GXJFUZGSBJILBZ-HXUWFJFHSA-N 1 1 452.562 4.015 40 0 JIABMO C[N@H+]1CCN(C(=O)C2(Cc3ccccc3)CCOCC2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257235721 570118879 /nfs/dbraw/zinc/11/88/79/570118879.db2.gz GZCGEVZQORFDOS-DEOSSOPVSA-N 1 1 457.618 4.207 40 0 JIABMO Cc1cc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4[N@@H+](C)[C@H]3Cc2ccccc2)nc(N2CCCCC2)n1 ZINC000257236357 570119067 /nfs/dbraw/zinc/11/90/67/570119067.db2.gz HBUCTUFCKGBYPQ-LGUFPPMKSA-N 1 1 473.665 4.474 40 0 JIABMO C[N@H+]1CCC[C@H](c2ccccc2CC2(C(=O)N3CCC(c4cnccn4)CC3)CCOCC2)C1 ZINC000257239286 570120097 /nfs/dbraw/zinc/12/00/97/570120097.db2.gz HORGMIGAXXPUMH-DEOSSOPVSA-N 1 1 462.638 4.031 40 0 JIABMO CC[C@@H](C(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N2CC[NH+](C)CC2)C1)c1ccccc1 ZINC000257244280 570121275 /nfs/dbraw/zinc/12/12/75/570121275.db2.gz IKQZVXAKOFSGON-GGXMVOPNSA-N 1 1 477.649 4.032 40 0 JIABMO CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)C[N@@H+](C)C2CCCC2)CC[C@@H]1Oc1ccccc1 ZINC000257249593 570123005 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ZINC000257274096 570130866 /nfs/dbraw/zinc/13/08/66/570130866.db2.gz NJNSNEKNFONTGN-DWVBLMAMSA-N 1 1 494.632 4.465 40 0 JIABMO COCCNc1nc([C@@H]2CCC[N@H+](CC(=O)Nc3ccc4c(c3)nc(C)n4C)C2)cc2ccccc21 ZINC000257316050 570143293 /nfs/dbraw/zinc/14/32/93/570143293.db2.gz VDXLSUHWUBQQPB-OAQYLSRUSA-N 1 1 486.620 4.306 40 0 JIABMO COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CC[N@@H+](Cc4cccc(Oc5ncccn5)c4)C[C@@H]32)cc1 ZINC000257317655 570143797 /nfs/dbraw/zinc/14/37/97/570143797.db2.gz VKQFSQZBTCAXJQ-TWJOJJKGSA-N 1 1 458.562 4.114 40 0 JIABMO O=c1[nH]c2cc3c(cc2cc1C[N@H+](Cc1nnnn1C1CCCCC1)C1CCCCC1)OCCO3 ZINC000001373798 194107650 /nfs/dbraw/zinc/10/76/50/194107650.db2.gz FYFIOQORTUYZED-UHFFFAOYSA-N 1 1 478.597 4.126 40 0 JIABMO O=c1[nH]c2cc3c(cc2cc1C[N@@H+](Cc1nnnn1C1CCCCC1)C1CCCCC1)OCCO3 ZINC000001373798 194107652 /nfs/dbraw/zinc/10/76/52/194107652.db2.gz FYFIOQORTUYZED-UHFFFAOYSA-N 1 1 478.597 4.126 40 0 JIABMO CC[N@H+]1CCC[C@@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000012709806 195094372 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SBILBDBRUGDBLH-UHFFFAOYSA-N 1 1 494.661 4.075 40 0 JIABMO Cc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3ccc(C)cc3[nH]c2=O)c(C)c1 ZINC000000885018 553823634 /nfs/dbraw/zinc/82/36/34/553823634.db2.gz HLCBDEPSVISBOW-UHFFFAOYSA-N 1 1 478.662 4.375 40 0 JIABMO CCc1ccccc1NC(=S)N(CCC[NH+]1CCOCC1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000000894891 553830942 /nfs/dbraw/zinc/83/09/42/553830942.db2.gz WWDNIGLFCYBDPT-UHFFFAOYSA-N 1 1 478.662 4.320 40 0 JIABMO C[N@H+]1CC[C@@](O)(c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Br)cc2)C1 ZINC000001582128 553979556 /nfs/dbraw/zinc/97/95/56/553979556.db2.gz ULBYPYALIPCMAF-PKOBYXMFSA-N 1 1 453.174 4.234 40 0 JIABMO O=C1NC(=O)C(c2ccccc2)(c2ccccc2)[C@@H]2C[C@@H]3c4[nH]c5ccccc5c4CC[N@@H+]3C[C@H]12 ZINC000005520204 554491564 /nfs/dbraw/zinc/49/15/64/554491564.db2.gz HRBVQTQZRSPFFC-BFLUCZKCSA-N 1 1 461.565 4.346 40 0 JIABMO O=C1NC(=O)C(c2ccccc2)(c2ccccc2)[C@@H]2C[C@@H]3c4[nH]c5ccccc5c4CC[N@H+]3C[C@H]12 ZINC000005520204 554491567 /nfs/dbraw/zinc/49/15/67/554491567.db2.gz HRBVQTQZRSPFFC-BFLUCZKCSA-N 1 1 461.565 4.346 40 0 JIABMO Cc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCC3)cc2c1 ZINC000013500634 555442213 /nfs/dbraw/zinc/44/22/13/555442213.db2.gz IAHAHKQNCYDOBU-LADGPHEKSA-N 1 1 464.614 4.144 40 0 JIABMO Cc1cccc2cc(C[N@H+](CCCO)C3(c4nnnn4C4CCCCC4)CCCCC3)c(=O)[nH]c12 ZINC000013501254 555449053 /nfs/dbraw/zinc/44/90/53/555449053.db2.gz AMHGKYLRJKSEQZ-UHFFFAOYSA-N 1 1 478.641 4.372 40 0 JIABMO Cc1cccc2cc(C[N@@H+](CCCO)C3(c4nnnn4C4CCCCC4)CCCCC3)c(=O)[nH]c12 ZINC000013501254 555449054 /nfs/dbraw/zinc/44/90/54/555449054.db2.gz AMHGKYLRJKSEQZ-UHFFFAOYSA-N 1 1 478.641 4.372 40 0 JIABMO CC[N@H+]1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(C)cc1 ZINC000013511799 555483519 /nfs/dbraw/zinc/48/35/19/555483519.db2.gz SEVBLPAIGPJGCI-JOCHJYFZSA-N 1 1 476.577 4.126 40 0 JIABMO CCOc1cc(NC(=S)NCCC[NH+]2CCOCC2)c(OCC)cc1NC(=O)C1CCCCC1 ZINC000013555780 555493745 /nfs/dbraw/zinc/49/37/45/555493745.db2.gz QTBHHOQGIMDREM-UHFFFAOYSA-N 1 1 492.686 4.012 40 0 JIABMO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc3)cc2)C1 ZINC000019933121 555550680 /nfs/dbraw/zinc/55/06/80/555550680.db2.gz MHVZDHHLLSRCRY-IBGZPJMESA-N 1 1 464.591 4.367 40 0 JIABMO C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc3)cc2)C1 ZINC000019933121 555550681 /nfs/dbraw/zinc/55/06/81/555550681.db2.gz MHVZDHHLLSRCRY-IBGZPJMESA-N 1 1 464.591 4.367 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 ZINC000020050562 555619633 /nfs/dbraw/zinc/61/96/33/555619633.db2.gz ZUQJGQSVXGBOSX-UHFFFAOYSA-N 1 1 495.004 4.346 40 0 JIABMO CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020079948 555628881 /nfs/dbraw/zinc/62/88/81/555628881.db2.gz HHJHSHUREMVEFP-AREMUKBSSA-N 1 1 499.663 4.184 40 0 JIABMO CCC(=O)N1c2ccc(C)cc2[C@@H](N(C(=O)C[NH+]2CCC(C(N)=O)CC2)c2ccc(C)cc2)C[C@@H]1C ZINC000010383839 555702892 /nfs/dbraw/zinc/70/28/92/555702892.db2.gz TUWXCOBNXWOGNB-LVXARBLLSA-N 1 1 490.648 4.110 40 0 JIABMO CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000020461230 555791466 /nfs/dbraw/zinc/79/14/66/555791466.db2.gz LPYHRAXWQQJVCW-UHFFFAOYSA-N 1 1 498.048 4.264 40 0 JIABMO Cc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022929258 555981261 /nfs/dbraw/zinc/98/12/61/555981261.db2.gz ORLPVNXDUWOHMC-SANMLTNESA-N 1 1 456.569 4.076 40 0 JIABMO Cc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022929255 555981329 /nfs/dbraw/zinc/98/13/29/555981329.db2.gz ORLPVNXDUWOHMC-AREMUKBSSA-N 1 1 456.569 4.076 40 0 JIABMO COc1ccc(C[N@H+]2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)c(OC)c1OC ZINC000015890208 556061087 /nfs/dbraw/zinc/06/10/87/556061087.db2.gz YDMRCHRPYLUWKM-XMMPIXPASA-N 1 1 466.622 4.406 40 0 JIABMO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 ZINC000013064110 556261635 /nfs/dbraw/zinc/26/16/35/556261635.db2.gz BKDMAKNCOUNVRM-VWLOTQADSA-N 1 1 472.593 4.467 40 0 JIABMO CC[C@@H](c1nnnn1Cc1ccccc1)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 ZINC000013064110 556261637 /nfs/dbraw/zinc/26/16/37/556261637.db2.gz BKDMAKNCOUNVRM-VWLOTQADSA-N 1 1 472.593 4.467 40 0 JIABMO Cc1cc(C)c2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)N[C@H](C)c3ccccc3)cc2c1 ZINC000019823900 556394765 /nfs/dbraw/zinc/39/47/65/556394765.db2.gz LPJDPQZVMNXXGO-JOCHJYFZSA-N 1 1 492.689 4.305 40 0 JIABMO COc1ccc(C[N@H+]2C[C@@H]3[C@H](C2)Oc2cc(-c4ccc(F)cc4F)ccc2C(=O)N3C)cc1 ZINC000514290241 560030057 /nfs/dbraw/zinc/03/00/57/560030057.db2.gz WLLLHPAPNVNGHL-NOZRDPDXSA-N 1 1 450.485 4.358 40 0 biogenic,in-vitro JIABMO COc1ccc(C[N@@H+]2C[C@@H]3[C@H](C2)Oc2cc(-c4ccc(F)cc4F)ccc2C(=O)N3C)cc1 ZINC000514290241 560030058 /nfs/dbraw/zinc/03/00/58/560030058.db2.gz WLLLHPAPNVNGHL-NOZRDPDXSA-N 1 1 450.485 4.358 40 0 biogenic,in-vitro JIABMO COc1cccc(C[N@@H+]2CC[C@@](C)(O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2cccs2)c1 ZINC000514289967 560031003 /nfs/dbraw/zinc/03/10/03/560031003.db2.gz PWXWBXRBNZWMNF-SONWIMMPSA-N 1 1 454.567 4.392 40 0 biogenic,in-vitro JIABMO COc1cccc(C[N@H+]2CC[C@@](C)(O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2cccs2)c1 ZINC000514289967 560031005 /nfs/dbraw/zinc/03/10/05/560031005.db2.gz PWXWBXRBNZWMNF-SONWIMMPSA-N 1 1 454.567 4.392 40 0 biogenic,in-vitro JIABMO Cc1ccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@]3(c4cc(C)ccc4NC3=O)[C@@]23c2ccccc2NC3=O)cc1 ZINC000035806739 569711529 /nfs/dbraw/zinc/71/15/29/569711529.db2.gz PICJIFBNVOJSFY-JDZJWIEASA-N 1 1 477.564 4.318 40 0 JIABMO CCN(CC)CC[NH2+]Cc1cc(Br)c(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 ZINC000036611738 569777675 /nfs/dbraw/zinc/77/76/75/569777675.db2.gz JMUJDDYPTWUGME-UHFFFAOYSA-N 1 1 478.431 4.215 40 0 JIABMO CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000222870258 569893182 /nfs/dbraw/zinc/89/31/82/569893182.db2.gz AQMMBFWHMHKYJI-UHFFFAOYSA-N 1 1 489.041 4.126 40 0 JIABMO CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCC[N@H+](Cc3ccc(Cl)cc3Cl)C2)c1 ZINC000225907807 570026977 /nfs/dbraw/zinc/02/69/77/570026977.db2.gz 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Cc1ccsc1C[N@H+]1CC[C@@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@H]12 ZINC000306140868 570178603 /nfs/dbraw/zinc/17/86/03/570178603.db2.gz VFWRFHLWCYTSLY-WNCULLNHSA-N 1 1 475.662 4.433 40 0 JIABMO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 ZINC000001374564 194109102 /nfs/dbraw/zinc/10/91/02/194109102.db2.gz RETVVOMMCVKTTJ-QHCPKHFHSA-N 1 1 462.554 4.060 40 0 JIABMO CC[C@@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 ZINC000001374564 194109105 /nfs/dbraw/zinc/10/91/05/194109105.db2.gz RETVVOMMCVKTTJ-QHCPKHFHSA-N 1 1 462.554 4.060 40 0 JIABMO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)[N@H+](C)C3CCCCC3)cc2c1 ZINC000057584868 195351153 /nfs/dbraw/zinc/35/11/53/195351153.db2.gz HGKAAADCKSKKKY-VWLOTQADSA-N 1 1 456.594 4.479 40 0 JIABMO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)[N@@H+](C)C3CCCCC3)cc2c1 ZINC000057584868 195351155 /nfs/dbraw/zinc/35/11/55/195351155.db2.gz HGKAAADCKSKKKY-VWLOTQADSA-N 1 1 456.594 4.479 40 0 JIABMO COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(C[NH2+]Cc4ccco4)cc23)cc1OC ZINC000057721046 195358472 /nfs/dbraw/zinc/35/84/72/195358472.db2.gz OFDGKBIXZQZRJN-UHFFFAOYSA-N 1 1 456.502 4.281 40 0 JIABMO CC[NH+]1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2Cl)CC1 ZINC000016681542 521699308 /nfs/dbraw/zinc/69/93/08/521699308.db2.gz HSQCNZQNEMCHEL-UHFFFAOYSA-N 1 1 469.754 4.339 40 0 JIABMO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCCCC3)ccc2Cl)c1 ZINC000013647162 524688873 /nfs/dbraw/zinc/68/88/73/524688873.db2.gz BLNNIJWARIJMIK-UHFFFAOYSA-N 1 1 464.031 4.445 40 0 JIABMO COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(C[N@H+]2CCC[C@H](C)C2)cc1 ZINC000044882369 525024304 /nfs/dbraw/zinc/02/43/04/525024304.db2.gz ICGZOAPXGRRTAK-FQEVSTJZSA-N 1 1 485.650 4.354 40 0 JIABMO CS(=O)(=O)Nc1ccc(Cl)c(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000020492050 525219170 /nfs/dbraw/zinc/21/91/70/525219170.db2.gz USKRZIWAZWSEHJ-UHFFFAOYSA-N 1 1 484.021 4.259 40 0 JIABMO O=C(c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022513231 526702525 /nfs/dbraw/zinc/70/25/25/526702525.db2.gz UJUJWFJCXSVKGH-UHFFFAOYSA-N 1 1 469.994 4.099 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 ZINC000022428027 527370074 /nfs/dbraw/zinc/37/00/74/527370074.db2.gz BSPWVLDNSMAXJU-UHFFFAOYSA-N 1 1 488.613 4.309 40 0 JIABMO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCCCCC3)cc2c1 ZINC000006198331 554519504 /nfs/dbraw/zinc/51/95/04/554519504.db2.gz YBBSXDRUVXYULH-XMMPIXPASA-N 1 1 460.557 4.230 40 0 JIABMO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499306 555430387 /nfs/dbraw/zinc/43/03/87/555430387.db2.gz BPUVHDYMFIXGEP-UPVQGACJSA-N 1 1 464.614 4.288 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 ZINC000020108040 555642465 /nfs/dbraw/zinc/64/24/65/555642465.db2.gz QHQDFAWJFLLESH-UHFFFAOYSA-N 1 1 474.586 4.077 40 0 JIABMO COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCC4)cc3)cc2)c(OC)c1 ZINC000010314588 555680435 /nfs/dbraw/zinc/68/04/35/555680435.db2.gz ZCSHFXWTZDAFCC-UHFFFAOYSA-N 1 1 495.601 4.353 40 0 JIABMO COc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC ZINC000015958577 556090183 /nfs/dbraw/zinc/09/01/83/556090183.db2.gz VNKCHUMFJCPYPJ-MAFNXUKGSA-N 1 1 468.594 4.328 40 0 biogenic,in-vitro JIABMO COc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC ZINC000015958577 556090185 /nfs/dbraw/zinc/09/01/85/556090185.db2.gz VNKCHUMFJCPYPJ-MAFNXUKGSA-N 1 1 468.594 4.328 40 0 biogenic,in-vitro JIABMO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064753 556262866 /nfs/dbraw/zinc/26/28/66/556262866.db2.gz IKBVKFZUSCNXIQ-QHCPKHFHSA-N 1 1 452.603 4.064 40 0 JIABMO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064752 556262935 /nfs/dbraw/zinc/26/29/35/556262935.db2.gz IKBVKFZUSCNXIQ-HSZRJFAPSA-N 1 1 452.603 4.064 40 0 JIABMO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013065000 556263304 /nfs/dbraw/zinc/26/33/04/556263304.db2.gz YOYFEZKWDWKVER-HSZRJFAPSA-N 1 1 452.603 4.064 40 0 JIABMO CC(C)COc1ccc(-c2cc(C(=O)NC[C@H](c3cccs3)N3CC[NH+](C)CC3)no2)cc1 ZINC000028296176 556330554 /nfs/dbraw/zinc/33/05/54/556330554.db2.gz VTFBDNJILZUDSY-JOCHJYFZSA-N 1 1 468.623 4.156 40 0 JIABMO OCCOCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000019366142 556345797 /nfs/dbraw/zinc/34/57/97/556345797.db2.gz BQVKHSWJSBZCTN-UHFFFAOYSA-N 1 1 481.584 4.325 40 0 JIABMO Cc1cc2cc(CN(CCC[NH+]3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2cc1C ZINC000019824341 556395447 /nfs/dbraw/zinc/39/54/47/556395447.db2.gz QRGILGPPNUTKBM-QFIPXVFZSA-N 1 1 492.689 4.305 40 0 JIABMO COc1cc(-c2noc(-c3ccc(C)cc3)n2)ccc1OCC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000072242828 569701067 /nfs/dbraw/zinc/70/10/67/569701067.db2.gz CZUJOJNKSQXALE-UHFFFAOYSA-N 1 1 498.583 4.444 40 0 JIABMO O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1CCCC[N@H+]1[C@]21c2ccccc2N(Cc2ccc(F)cc2)C1=O ZINC000100202100 569755217 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/nfs/dbraw/zinc/12/43/81/570124381.db2.gz KAEYCKGIZYEPCR-RUZDIDTESA-N 1 1 455.986 4.416 40 0 JIABMO O=C(CN1CC[C@@]2(CCC[N@H+]2CCc2ccccc2)[C@@H](O)C1)Nc1nc(-c2ccc(F)cc2)cs1 ZINC000257266153 570128407 /nfs/dbraw/zinc/12/84/07/570128407.db2.gz MBUNBRMWTMMADE-IGKIAQTJSA-N 1 1 494.636 4.032 40 0 JIABMO CC(=O)Nc1ccc(NC(=O)C[N@H+]2CC[C@@]3(C)[C@@H]2CCCCC(=O)N3Cc2ccccc2)cc1 ZINC000257273479 570130792 /nfs/dbraw/zinc/13/07/92/570130792.db2.gz NGTNZRWHSLNWSJ-IGKIAQTJSA-N 1 1 462.594 4.019 40 0 JIABMO COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3[N@@H+]2CC(=O)Nc2cccc3c2CCCC3)cc1 ZINC000257278902 570132260 /nfs/dbraw/zinc/13/22/60/570132260.db2.gz OEDFIUFGCHEOHX-VBOOUTDYSA-N 1 1 461.606 4.387 40 0 JIABMO COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3[N@H+]2CC(=O)Nc2cccc3c2CCCC3)cc1 ZINC000257278902 570132262 /nfs/dbraw/zinc/13/22/62/570132262.db2.gz OEDFIUFGCHEOHX-VBOOUTDYSA-N 1 1 461.606 4.387 40 0 JIABMO O=C(C[N@H+]1CCC[C@]2(CN(c3ccc(Cl)cc3)C(=O)O2)CC1)Nc1ccnn1C1CCCC1 ZINC000257289116 570135244 /nfs/dbraw/zinc/13/52/44/570135244.db2.gz PXARUTNXMRVPJZ-XMMPIXPASA-N 1 1 471.989 4.472 40 0 JIABMO O=C(C[N@@H+]1CCC[C@]2(CN(c3ccc(Cl)cc3)C(=O)O2)CC1)Nc1ccnn1C1CCCC1 ZINC000257289116 570135245 /nfs/dbraw/zinc/13/52/45/570135245.db2.gz PXARUTNXMRVPJZ-XMMPIXPASA-N 1 1 471.989 4.472 40 0 JIABMO C[NH+]1CCN(C(=O)C[C@]2(COc3ccccc3)CCCN(C(=O)c3ccc(C(C)(C)C)cc3)C2)CC1 ZINC000257324532 570145773 /nfs/dbraw/zinc/14/57/73/570145773.db2.gz WPDOTZQATDGSGY-SSEXGKCCSA-N 1 1 491.676 4.450 40 0 JIABMO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374370 194108679 /nfs/dbraw/zinc/10/86/79/194108679.db2.gz AHEFUFMLVAKMNX-DEOSSOPVSA-N 1 1 474.609 4.474 40 0 JIABMO CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374370 194108681 /nfs/dbraw/zinc/10/86/81/194108681.db2.gz AHEFUFMLVAKMNX-DEOSSOPVSA-N 1 1 474.609 4.474 40 0 JIABMO CC[N@H+]1CCC[C@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000012709813 195094479 /nfs/dbraw/zinc/09/44/79/195094479.db2.gz PGFIGEWBZZGQDU-FQEVSTJZSA-N 1 1 494.592 4.072 40 0 JIABMO COc1cc(C[NH2+]Cc2ccccc2)c(Br)cc1OCC(=O)NCc1ccccc1 ZINC000016194868 522468479 /nfs/dbraw/zinc/46/84/79/522468479.db2.gz GHXXLATZPBMXGB-UHFFFAOYSA-N 1 1 469.379 4.443 40 0 JIABMO CS(=O)(=O)Nc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1Cl ZINC000022533499 525216510 /nfs/dbraw/zinc/21/65/10/525216510.db2.gz UQBXNQGERCAPMO-UHFFFAOYSA-N 1 1 484.021 4.259 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 ZINC000044902208 527373369 /nfs/dbraw/zinc/37/33/69/527373369.db2.gz UVUWVRFTCUFXTA-UHFFFAOYSA-N 1 1 492.576 4.216 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1 ZINC000020450763 527384150 /nfs/dbraw/zinc/38/41/50/527384150.db2.gz HABFDFBDQAPNLC-UHFFFAOYSA-N 1 1 488.613 4.309 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 ZINC000020460910 527384790 /nfs/dbraw/zinc/38/47/90/527384790.db2.gz LRZXZRRBPHTOSP-UHFFFAOYSA-N 1 1 492.576 4.140 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O ZINC000020460555 527385908 /nfs/dbraw/zinc/38/59/08/527385908.db2.gz JAEPIJFMVAIZSV-UHFFFAOYSA-N 1 1 474.586 4.077 40 0 JIABMO CCc1ccc2[nH]c(=O)c(C[N@H+](Cc3nnnn3Cc3ccccc3)C3CCCCC3)cc2c1 ZINC000000926011 553862160 /nfs/dbraw/zinc/86/21/60/553862160.db2.gz NFWZYXJALRXGPP-UHFFFAOYSA-N 1 1 456.594 4.460 40 0 JIABMO CCc1ccc2[nH]c(=O)c(C[N@@H+](Cc3nnnn3Cc3ccccc3)C3CCCCC3)cc2c1 ZINC000000926011 553862163 /nfs/dbraw/zinc/86/21/63/553862163.db2.gz NFWZYXJALRXGPP-UHFFFAOYSA-N 1 1 456.594 4.460 40 0 JIABMO COCCn1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499109 555428092 /nfs/dbraw/zinc/42/80/92/555428092.db2.gz ZYQZAGYGWINKHT-DEOSSOPVSA-N 1 1 466.630 4.310 40 0 JIABMO CCC[C@H](c1nnnn1CC(=O)OCC)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500089 555436507 /nfs/dbraw/zinc/43/65/07/555436507.db2.gz AIMILACGFWMJOW-HSZRJFAPSA-N 1 1 494.640 4.371 40 0 JIABMO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1 ZINC000013500182 555437222 /nfs/dbraw/zinc/43/72/22/555437222.db2.gz DGKIKIAKZDCIHA-ZCYQVOJMSA-N 1 1 494.640 4.378 40 0 JIABMO COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CC[NH+]3CCOCC3)c21 ZINC000013519818 555485961 /nfs/dbraw/zinc/48/59/61/555485961.db2.gz XWGGGOMMJKYRJR-JRLVAEJTSA-N 1 1 453.627 4.235 40 0 in-vitro JIABMO Cn1c(SCc2ccccc2)nnc1C1CC[NH+](CC(=O)Nc2ccc3c(c2)CCC3)CC1 ZINC000013565104 555500926 /nfs/dbraw/zinc/50/09/26/555500926.db2.gz COPOCUOTQGVCGL-UHFFFAOYSA-N 1 1 461.635 4.414 40 0 JIABMO CC[C@@H](C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)N(c1ccccc1)S(C)(=O)=O ZINC000013711499 555589234 /nfs/dbraw/zinc/58/92/34/555589234.db2.gz KCHJRDXNYDTPCR-SANMLTNESA-N 1 1 491.657 4.165 40 0 JIABMO Cc1cccc2cc(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c12 ZINC000020109170 555644647 /nfs/dbraw/zinc/64/46/47/555644647.db2.gz XDYSIFMZGZFLAA-UHFFFAOYSA-N 1 1 468.985 4.246 40 0 JIABMO Cc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c2c1C ZINC000020109176 555644918 /nfs/dbraw/zinc/64/49/18/555644918.db2.gz FKLHGIHCIDFXGH-UHFFFAOYSA-N 1 1 466.557 4.040 40 0 JIABMO COc1ccc(-c2c[nH]nc2-c2ccc(OCC[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)cc2O)cc1 ZINC000011866405 555842231 /nfs/dbraw/zinc/84/22/31/555842231.db2.gz NSBJRYSKLKEOEM-PZJWPPBQSA-N 1 1 498.583 4.118 40 0 JIABMO COc1cccc(C[N@H+]2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCc4ccccc4)cc3)C2)c1 ZINC000015671884 555929074 /nfs/dbraw/zinc/92/90/74/555929074.db2.gz BRMDNTZMXCEQGM-KAYWLYCHSA-N 1 1 460.574 4.030 40 0 biogenic,in-vitro JIABMO CCc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](CC)c3nnnn3C[C@@H]3CCCO3)C3CCCC3)cc2c1 ZINC000013063671 556260763 /nfs/dbraw/zinc/26/07/63/556260763.db2.gz BLHWHKLADGXHMY-LADGPHEKSA-N 1 1 464.614 4.152 40 0 JIABMO CCc1ccc2[nH]c(=O)c(C[N@H+]([C@H](CC)c3nnnn3C[C@@H]3CCCO3)C3CCCC3)cc2c1 ZINC000013063671 556260767 /nfs/dbraw/zinc/26/07/67/556260767.db2.gz BLHWHKLADGXHMY-LADGPHEKSA-N 1 1 464.614 4.152 40 0 JIABMO Cc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1C ZINC000019234237 556336742 /nfs/dbraw/zinc/33/67/42/556336742.db2.gz JAFBBTVKEUTWMO-UHFFFAOYSA-N 1 1 466.557 4.040 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 ZINC000030755684 556373285 /nfs/dbraw/zinc/37/32/85/556373285.db2.gz YLPNHLYHHCLXSY-UHFFFAOYSA-N 1 1 474.586 4.244 40 0 JIABMO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000008586232 562940828 /nfs/dbraw/zinc/94/08/28/562940828.db2.gz SSZOIAVMSLBHAT-AREMUKBSSA-N 1 1 498.587 4.361 40 0 JIABMO CC[C@H](c1nnnn1Cc1ccco1)[N@@H+](CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000008586232 562940830 /nfs/dbraw/zinc/94/08/30/562940830.db2.gz SSZOIAVMSLBHAT-AREMUKBSSA-N 1 1 498.587 4.361 40 0 JIABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1cccc(F)c1 ZINC000059557244 569606793 /nfs/dbraw/zinc/60/67/93/569606793.db2.gz YPUFWXXEAWVXGC-UHFFFAOYSA-N 1 1 466.557 4.414 40 0 JIABMO CCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(CCc4ccc(OC)c(OC)c4)CC3)C2=O)cc1 ZINC000102405618 569812915 /nfs/dbraw/zinc/81/29/15/569812915.db2.gz JXRJBVMILJAJKH-HSZRJFAPSA-N 1 1 466.578 4.079 40 0 JIABMO Cn1c(=O)sc2cc(NC(=O)C3CC[NH+](Cc4ccc(Br)cc4)CC3)ccc21 ZINC000225055938 569972294 /nfs/dbraw/zinc/97/22/94/569972294.db2.gz MFPUVNDQJHMBLC-UHFFFAOYSA-N 1 1 460.397 4.213 40 0 JIABMO O=C(NCc1ccc(CN2CCCC2=O)cc1)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 ZINC000225586718 570007816 /nfs/dbraw/zinc/00/78/16/570007816.db2.gz PJIDXGANQHIANF-UHFFFAOYSA-N 1 1 457.977 4.130 40 0 JIABMO O=C(NCCSc1n[nH]c(-c2ccccc2)n1)[C@H]1CCC[N@H+](Cc2ccc(Cl)cc2)C1 ZINC000225904183 570026778 /nfs/dbraw/zinc/02/67/78/570026778.db2.gz NNBMKAZGPSRKGN-IBGZPJMESA-N 1 1 456.015 4.246 40 0 JIABMO O=C(NCCSc1nc(-c2ccccc2)n[nH]1)[C@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1 ZINC000225904183 570026779 /nfs/dbraw/zinc/02/67/79/570026779.db2.gz NNBMKAZGPSRKGN-IBGZPJMESA-N 1 1 456.015 4.246 40 0 JIABMO O=C(NCCSc1nc(-c2ccccc2)n[nH]1)[C@H]1CCC[N@H+](Cc2ccc(Cl)cc2)C1 ZINC000225904183 570026780 /nfs/dbraw/zinc/02/67/80/570026780.db2.gz NNBMKAZGPSRKGN-IBGZPJMESA-N 1 1 456.015 4.246 40 0 JIABMO C=C1[NH+]=C(SCC(=O)Nc2ccc(C)cc2)N[C@H](c2ccc(OC)cc2OC)C1C(=O)OCC ZINC000408990520 570093797 /nfs/dbraw/zinc/09/37/97/570093797.db2.gz NOSRAIODGOINQI-HSZRJFAPSA-N 1 1 483.590 4.222 40 0 JIABMO C=C1[NH+]=C(SCC(=O)Nc2cccc(C)c2)N[C@H](c2ccc(OC)cc2OC)C1C(=O)OCC ZINC000408993220 570094773 /nfs/dbraw/zinc/09/47/73/570094773.db2.gz VTVVIIKXRSHMBD-HSZRJFAPSA-N 1 1 483.590 4.222 40 0 JIABMO Cc1ccccc1C[N@H+](C)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)cc2)CC[C@H]1NC(=O)OC(C)(C)C ZINC000257210590 570111337 /nfs/dbraw/zinc/11/13/37/570111337.db2.gz BVHGVGWIPGJBNN-LWSSLDFYSA-N 1 1 458.574 4.430 40 0 JIABMO COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)C[N@H+](C)Cc3ccc(F)cc3)C2)o1 ZINC000257213477 570112019 /nfs/dbraw/zinc/11/20/19/570112019.db2.gz CHSSKMZRVINOSJ-OAQYLSRUSA-N 1 1 451.542 4.251 40 0 JIABMO COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)C[N@@H+](C)Cc3ccc(F)cc3)C2)o1 ZINC000257213477 570112020 /nfs/dbraw/zinc/11/20/20/570112020.db2.gz CHSSKMZRVINOSJ-OAQYLSRUSA-N 1 1 451.542 4.251 40 0 JIABMO CC(C)c1[nH+]ccn1CCC(=O)N1CCCC[C@@H]1C1CCN(C(=O)Cc2ccccc2F)CC1 ZINC000257256800 570125252 /nfs/dbraw/zinc/12/52/52/570125252.db2.gz KMZFXLYPSVALOA-XMMPIXPASA-N 1 1 468.617 4.398 40 0 JIABMO Cc1nccn1Cc1ccccc1C(=O)N1CC[N@H+](C)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257259079 570125998 /nfs/dbraw/zinc/12/59/98/570125998.db2.gz KWTITHZNCBROID-JOCHJYFZSA-N 1 1 453.590 4.035 40 0 JIABMO CCc1ccc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)CC2)cc1 ZINC000257276200 570131510 /nfs/dbraw/zinc/13/15/10/570131510.db2.gz NSTPPQQUSYOAQI-UHFFFAOYSA-N 1 1 498.067 4.368 40 0 JIABMO CC[NH+]1CCN(c2ccc(NC(=O)c3cc(Br)cc(OC)c3O)cc2Cl)CC1 ZINC000257293995 570136660 /nfs/dbraw/zinc/13/66/60/570136660.db2.gz QRZLCHFNWAOPOI-UHFFFAOYSA-N 1 1 468.779 4.211 40 0 JIABMO CC(=O)Nc1ccc(NC(=O)C[N@H+]2[C@H](Cc3ccccc3)C[C@H]3[C@H]2CCCCCN3C(C)=O)cc1 ZINC000257312890 570142413 /nfs/dbraw/zinc/14/24/13/570142413.db2.gz UQBXMBPODGFCOY-PFBJBMPXSA-N 1 1 476.621 4.060 40 0 JIABMO Cc1ccc(Oc2ncccc2C(=O)N2CC[N@H+](C)C[C@H](Cc3cccc4cccnc43)C2)cn1 ZINC000257313197 570142447 /nfs/dbraw/zinc/14/24/47/570142447.db2.gz URJMIVLZHZLCRK-NRFANRHFSA-N 1 1 467.573 4.372 40 0 JIABMO Cc1[nH+]ccn1Cc1ccccc1C(=O)N1CCC[C@@]2(CN(c3ccc(F)cc3)C(=O)O2)CC1 ZINC000257313657 570142558 /nfs/dbraw/zinc/14/25/58/570142558.db2.gz UTOBWZLDZOSRBR-SANMLTNESA-N 1 1 462.525 4.401 40 0 JIABMO C[N@@H+](CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)cc2)CC[C@H]1NC(=O)OC(C)(C)C ZINC000257317628 570143829 /nfs/dbraw/zinc/14/38/29/570143829.db2.gz VKOOBPZPKLKPPT-LWSSLDFYSA-N 1 1 458.574 4.164 40 0 JIABMO C[NH+](C)CCCNC(=O)c1cccc(-c2c[nH]nc2[C@H]2CCC[N@@H+](CCOCc3ccccc3)C2)c1 ZINC000257325626 570146043 /nfs/dbraw/zinc/14/60/43/570146043.db2.gz WTSWLRYILHWTFD-SANMLTNESA-N 1 1 489.664 4.154 40 0 JIABMO C[NH+](C)CCCNC(=O)c1cccc(-c2c[nH]nc2[C@@H]2CCC[N@@H+](CCOCc3ccccc3)C2)c1 ZINC000257325625 570146124 /nfs/dbraw/zinc/14/61/24/570146124.db2.gz WTSWLRYILHWTFD-AREMUKBSSA-N 1 1 489.664 4.154 40 0 JIABMO CCc1cc([C@H](c2ccc(OC)cc2)N2CC[NH+](CCO)CC2)c(NC(=O)c2ccccc2)s1 ZINC000001298692 194082419 /nfs/dbraw/zinc/08/24/19/194082419.db2.gz WMRMUIGQSVPEFN-VWLOTQADSA-N 1 1 479.646 4.271 40 0 JIABMO CC[N@H+]1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1cccc(Cl)c1 ZINC000001336031 194095274 /nfs/dbraw/zinc/09/52/74/194095274.db2.gz MOPIUCRRIJJCJH-OAQYLSRUSA-N 1 1 496.995 4.471 40 0 JIABMO COc1ccc2[nH]c(=O)c(C[N@H+](Cc3nnnn3CCc3ccccc3)C3CCCCC3)cc2c1 ZINC000001373299 194107151 /nfs/dbraw/zinc/10/71/51/194107151.db2.gz PCKMCLWXYBVTBU-UHFFFAOYSA-N 1 1 472.593 4.101 40 0 JIABMO COc1ccc2[nH]c(=O)c(C[N@@H+](Cc3nnnn3CCc3ccccc3)C3CCCCC3)cc2c1 ZINC000001373299 194107153 /nfs/dbraw/zinc/10/71/53/194107153.db2.gz PCKMCLWXYBVTBU-UHFFFAOYSA-N 1 1 472.593 4.101 40 0 JIABMO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 ZINC000001374763 194109085 /nfs/dbraw/zinc/10/90/85/194109085.db2.gz LENVKFUZNZLGIO-QHCPKHFHSA-N 1 1 462.554 4.060 40 0 JIABMO CC[C@@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 ZINC000001374763 194109088 /nfs/dbraw/zinc/10/90/88/194109088.db2.gz LENVKFUZNZLGIO-QHCPKHFHSA-N 1 1 462.554 4.060 40 0 JIABMO CC[N@H+]1CCC[C@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 ZINC000012709852 195094498 /nfs/dbraw/zinc/09/44/98/195094498.db2.gz KDARYAOPZAQNNU-NRFANRHFSA-N 1 1 494.592 4.072 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000022430271 527384680 /nfs/dbraw/zinc/38/46/80/527384680.db2.gz NXUNVFFOEWKBKC-UHFFFAOYSA-N 1 1 488.613 4.309 40 0 JIABMO Cc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 ZINC000000874772 553811637 /nfs/dbraw/zinc/81/16/37/553811637.db2.gz DKLSQKNHOGQRFQ-UHFFFAOYSA-N 1 1 478.662 4.375 40 0 JIABMO Cc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)Nc3ccccc3)c(=O)[nH]c2c1C ZINC000000931908 553870271 /nfs/dbraw/zinc/87/02/71/553870271.db2.gz HSPREBAMAYLTPH-UHFFFAOYSA-N 1 1 464.635 4.066 40 0 JIABMO 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CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)[N@@H+](C)C3CCCCC3)cc2c1 ZINC000057584842 195350960 /nfs/dbraw/zinc/35/09/60/195350960.db2.gz BLDOKPXLBWJVBI-VWLOTQADSA-N 1 1 472.593 4.316 40 0 JIABMO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)[N@H+](C)C3CCCCC3)cc2c1 ZINC000057594891 195352177 /nfs/dbraw/zinc/35/21/77/195352177.db2.gz XZNXONRZIUDLDX-VWLOTQADSA-N 1 1 490.583 4.455 40 0 JIABMO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)[N@@H+](C)C3CCCCC3)cc2c1 ZINC000057594891 195352179 /nfs/dbraw/zinc/35/21/79/195352179.db2.gz XZNXONRZIUDLDX-VWLOTQADSA-N 1 1 490.583 4.455 40 0 JIABMO C[NH+]1CCN(c2ccc(-c3noc([C@@H]4CCCN4Cc4ccc(C(F)(F)F)cc4)n3)cn2)CC1 ZINC000049155147 523923244 /nfs/dbraw/zinc/92/32/44/523923244.db2.gz PUOOBSCPEIABAH-FQEVSTJZSA-N 1 1 472.515 4.239 40 0 biogenic,in-vitro JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 ZINC000020461969 527384242 /nfs/dbraw/zinc/38/42/42/527384242.db2.gz RIALAXQUMVZSNJ-UHFFFAOYSA-N 1 1 495.004 4.346 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl ZINC000020458809 527386091 /nfs/dbraw/zinc/38/60/91/527386091.db2.gz UBXBSIGWZKHOCR-UHFFFAOYSA-N 1 1 487.025 4.329 40 0 JIABMO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)Nc3ccc(C)cc3)cc2c1 ZINC000000924126 553859193 /nfs/dbraw/zinc/85/91/93/553859193.db2.gz BTDINSFKKIAXBO-UHFFFAOYSA-N 1 1 478.662 4.320 40 0 JIABMO CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3c(F)cccc3Cl)CC2)cc1 ZINC000009063721 554881694 /nfs/dbraw/zinc/88/16/94/554881694.db2.gz LLDWFQAQVMCMSR-UHFFFAOYSA-N 1 1 482.021 4.360 40 0 JIABMO COCCn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499108 555427920 /nfs/dbraw/zinc/42/79/20/555427920.db2.gz ZYQZAGYGWINKHT-XMMPIXPASA-N 1 1 466.630 4.310 40 0 JIABMO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500090 555436435 /nfs/dbraw/zinc/43/64/35/555436435.db2.gz AIMILACGFWMJOW-QHCPKHFHSA-N 1 1 494.640 4.371 40 0 JIABMO Cc1cc(C)c2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCC3)cc2c1 ZINC000013500592 555441659 /nfs/dbraw/zinc/44/16/59/555441659.db2.gz AOKSMOHJHAEEEE-UKILVPOCSA-N 1 1 478.641 4.452 40 0 JIABMO Cc1ccc2[nH]c(=O)c(C[N@H+](CCCO)C3(c4nnnn4C4CCCCC4)CCCCC3)cc2c1 ZINC000013501255 555449061 /nfs/dbraw/zinc/44/90/61/555449061.db2.gz YLSQOBIRTZKDIV-UHFFFAOYSA-N 1 1 478.641 4.372 40 0 JIABMO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)C3(c4nnnn4C4CCCCC4)CCCCC3)cc2c1 ZINC000013501255 555449062 /nfs/dbraw/zinc/44/90/62/555449062.db2.gz YLSQOBIRTZKDIV-UHFFFAOYSA-N 1 1 478.641 4.372 40 0 JIABMO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCCC3)ccc2Cl)cc1C ZINC000022913694 555969021 /nfs/dbraw/zinc/96/90/21/555969021.db2.gz KWOXVSUEUAZATL-UHFFFAOYSA-N 1 1 464.031 4.363 40 0 JIABMO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCC(C)CC3)ccc2Cl)cc1 ZINC000022914006 555969036 /nfs/dbraw/zinc/96/90/36/555969036.db2.gz PZZMYPKMBILVLQ-UHFFFAOYSA-N 1 1 464.031 4.301 40 0 JIABMO Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CC[NH+](Cc4ccccc4)CC3)cc2c1 ZINC000019220824 556334966 /nfs/dbraw/zinc/33/49/66/556334966.db2.gz ACNYNDLERCWYPZ-HHHXNRCGSA-N 1 1 497.647 4.235 40 0 JIABMO Cc1cccc2cc([C@H](c3nnnn3C3CCCCC3)N3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]c12 ZINC000019236434 556337000 /nfs/dbraw/zinc/33/70/00/556337000.db2.gz WFEVYEUDCHXEAI-HHHXNRCGSA-N 1 1 497.647 4.235 40 0 JIABMO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CC[NH+](Cc4ccccc4)CC3)cc2c1 ZINC000019568089 556354842 /nfs/dbraw/zinc/35/48/42/556354842.db2.gz WZNAAQXBIORJDY-MHZLTWQESA-N 1 1 497.647 4.154 40 0 JIABMO FC(F)(F)c1ccc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccnc(N4CCOCC4)c3)no2)cc1 ZINC000035424627 560081136 /nfs/dbraw/zinc/08/11/36/560081136.db2.gz QQAAQGOBWPICPM-IBGZPJMESA-N 1 1 459.472 4.324 40 0 biogenic,in-vitro JIABMO FC(F)(F)c1ccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccnc(N4CCOCC4)c3)no2)cc1 ZINC000035424627 560081137 /nfs/dbraw/zinc/08/11/37/560081137.db2.gz QQAAQGOBWPICPM-IBGZPJMESA-N 1 1 459.472 4.324 40 0 biogenic,in-vitro JIABMO Cc1ccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@]3(c4cccc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)cc1 ZINC000064198083 569616296 /nfs/dbraw/zinc/61/62/96/569616296.db2.gz XBZFWBUPXLINMY-GCDSYTDFSA-N 1 1 477.564 4.318 40 0 JIABMO CCc1cccc2c1NC(=O)[C@]21[N@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccccc2)[C@]12c1ccccc1NC2=O ZINC000064164486 569616424 /nfs/dbraw/zinc/61/64/24/569616424.db2.gz MERVUSSRRGAVCO-LZEUDMGESA-N 1 1 477.564 4.264 40 0 JIABMO Cn1c2cccc3c2c(c1NC(=O)CN1CC[NH+](Cc2ccccc2)CC1)-c1ccccc1C3=O ZINC000085409600 569710317 /nfs/dbraw/zinc/71/03/17/569710317.db2.gz CIINVFVKJSQVPF-UHFFFAOYSA-N 1 1 464.569 4.146 40 0 JIABMO O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1CCC[N@H+]1[C@]21c2ccccc2N(Cc2ccccc2)C1=O ZINC000100212436 569755555 /nfs/dbraw/zinc/75/55/55/569755555.db2.gz GHNGAUZSLLTQRK-GBXYDCMPSA-N 1 1 497.982 4.366 40 0 JIABMO CC(C)c1ccc(OCC(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)c(Br)c1 ZINC000224566713 569948753 /nfs/dbraw/zinc/94/87/53/569948753.db2.gz WBZLKDXDXBUIIZ-UHFFFAOYSA-N 1 1 461.400 4.100 40 0 JIABMO CC[C@H](NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000225588045 570007909 /nfs/dbraw/zinc/00/79/09/570007909.db2.gz SRIFYHBDEPRAOA-QFIPXVFZSA-N 1 1 467.006 4.362 40 0 JIABMO O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCC[N@@H+](Cc3ccccc3)C2)c2ccccc2O1 ZINC000225901614 570026611 /nfs/dbraw/zinc/02/66/11/570026611.db2.gz WHTYJKWNJJTIGF-NAKRPHOHSA-N 1 1 483.612 4.052 40 0 JIABMO CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C[C@@H]4[C@@H](CC[C@H]5[C@H]4C[N@@H+]4C[C@@H](C)CC[C@H]4[C@@]5(C)O)[C@@H]3CC(=O)[C@H]2C1 ZINC000242548095 570053953 /nfs/dbraw/zinc/05/39/53/570053953.db2.gz LCJGVSFMDQXVDC-WHMLTVHXSA-N 1 1 471.682 4.457 40 0 JIABMO Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)N2CC[NH+](C)CC2)cc1)S(=O)(=O)c1ccccc1 ZINC000408866901 570058319 /nfs/dbraw/zinc/05/83/19/570058319.db2.gz JBHUGYFWSNSPSG-UHFFFAOYSA-N 1 1 498.048 4.432 40 0 JIABMO O=C(c1ccccc1)N1CCC(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC1 ZINC000408969544 570088505 /nfs/dbraw/zinc/08/85/05/570088505.db2.gz PWMHZIXTRKVLBW-UHFFFAOYSA-N 1 1 467.613 4.473 40 0 JIABMO O=C(C[N@@H+]1CCC[C@](O)(COc2ccc(Cl)c(Cl)c2)CC1)NCc1cccc(F)c1 ZINC000257231639 570117542 /nfs/dbraw/zinc/11/75/42/570117542.db2.gz GHPGHONJEIFUFP-JOCHJYFZSA-N 1 1 455.357 4.045 40 0 JIABMO CCc1[nH+]ccn1CC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 ZINC000257256498 570125112 /nfs/dbraw/zinc/12/51/12/570125112.db2.gz KLSSKNHGVJHZGJ-AREMUKBSSA-N 1 1 487.044 4.189 40 0 JIABMO CC[N@H+]1CCC[C@H]1CNC(=O)C1(Cc2cccc(-c3cc(F)ccc3OC)c2)CCOCC1 ZINC000257265029 570127962 /nfs/dbraw/zinc/12/79/62/570127962.db2.gz LWZDBUVFMQXUJP-QHCPKHFHSA-N 1 1 454.586 4.441 40 0 JIABMO Cc1nc2cc(NC(=O)C[N@@H+]3CC[C@@H]4[C@@H]3CCCCC(=O)N4Cc3cccc(C)c3)ccc2[nH]1 ZINC000257313463 570142593 /nfs/dbraw/zinc/14/25/93/570142593.db2.gz USPAEKQTYWBPBV-LOSJGSFVSA-N 1 1 459.594 4.164 40 0 JIABMO Cc1nc2cc(NC(=O)C[N@H+]3CC[C@@H]4[C@@H]3CCCCC(=O)N4Cc3cccc(C)c3)ccc2[nH]1 ZINC000257313463 570142594 /nfs/dbraw/zinc/14/25/94/570142594.db2.gz USPAEKQTYWBPBV-LOSJGSFVSA-N 1 1 459.594 4.164 40 0 JIABMO O=C(CN1CC[C@@]2(CCC[N@H+]2CCc2ccccc2)[C@@H](O)C1)Nc1ccc(OCc2ccccc2)cc1 ZINC000257320090 570144466 /nfs/dbraw/zinc/14/44/66/570144466.db2.gz VVILLWOHXVXGOW-SMCANUKXSA-N 1 1 499.655 4.348 40 0 JIABMO O=C(CCC[C@H]1C[N@@H+](Cc2ccccc2)C[C@H]1NC(=O)C1CCCCC1)Nc1nccs1 ZINC000257333947 570148751 /nfs/dbraw/zinc/14/87/51/570148751.db2.gz YDUKRKPQJSINOO-FCHUYYIVSA-N 1 1 454.640 4.449 40 0 JIABMO O=C(c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409179296 570158349 /nfs/dbraw/zinc/15/83/49/570158349.db2.gz QZPWBYQHCVDISH-GDLZYMKVSA-N 1 1 485.653 4.461 40 0 JIABMO COC(=O)[C@@H]1CN(C(=O)[C@H]2CCC[N@H+](Cc3ccc(Cl)cc3Cl)C2)c2ccccc2O1 ZINC000260830687 570159549 /nfs/dbraw/zinc/15/95/49/570159549.db2.gz QABCKDIPWGMUAM-KKSFZXQISA-N 1 1 463.361 4.173 40 0 JIABMO COC(=O)[C@@H]1CN(C(=O)[C@H]2CCC[N@@H+](Cc3ccc(Cl)cc3Cl)C2)c2ccccc2O1 ZINC000260830687 570159551 /nfs/dbraw/zinc/15/95/51/570159551.db2.gz QABCKDIPWGMUAM-KKSFZXQISA-N 1 1 463.361 4.173 40 0 JIABMO O=C(NCCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCC[N@@H+](Cc3ccccc3)C2)c2ccccc2O1 ZINC000260833411 570159638 /nfs/dbraw/zinc/15/96/38/570159638.db2.gz WHTYJKWNJJTIGF-LBNVMWSVSA-N 1 1 483.612 4.052 40 0 JIABMO CC(C)[NH+]1CCN(C(=O)c2nc(-c3cnc(NCc4ccccc4)s3)n3ccccc23)CC1 ZINC000306125416 570178013 /nfs/dbraw/zinc/17/80/13/570178013.db2.gz CPUFPTLGAYIYBL-UHFFFAOYSA-N 1 1 460.607 4.236 40 0 JIABMO Cc1ccc([C@@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[nH]c(NCCCc3ccccn3)n2)o1 ZINC000057773512 195359840 /nfs/dbraw/zinc/35/98/40/195359840.db2.gz VGIJWLHFZNLOAY-BJKOFHAPSA-N 1 1 469.589 4.494 40 0 JIABMO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)[NH+]3CCCCCC3)cc2c1 ZINC000006198088 524058563 /nfs/dbraw/zinc/05/85/63/524058563.db2.gz HONWDODZOYMEDX-VWLOTQADSA-N 1 1 472.593 4.099 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000022431589 527384487 /nfs/dbraw/zinc/38/44/87/527384487.db2.gz DIJQBZJVQHSCSP-UHFFFAOYSA-N 1 1 492.576 4.140 40 0 JIABMO 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JIABMO COc1cccc(CN2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)c1OC ZINC000222015506 569883826 /nfs/dbraw/zinc/88/38/26/569883826.db2.gz UBNJDIBVFZKRNR-REWPJTCUSA-N 1 1 455.574 4.014 40 0 JIABMO COc1cccc(CN2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@H+]3C)CC2)c1OC ZINC000222015506 569883827 /nfs/dbraw/zinc/88/38/27/569883827.db2.gz UBNJDIBVFZKRNR-REWPJTCUSA-N 1 1 455.574 4.014 40 0 JIABMO Cc1cccc(C)c1N(Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1)S(C)(=O)=O ZINC000224323848 569940638 /nfs/dbraw/zinc/94/06/38/569940638.db2.gz DWUQLSAMPANTSM-UHFFFAOYSA-N 1 1 491.657 4.228 40 0 JIABMO CC[N@H+]1CCC[C@@H]1CN1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 ZINC000408647139 569992238 /nfs/dbraw/zinc/99/22/38/569992238.db2.gz BDTSCNQTQWQMBA-UFFKENNJSA-N 1 1 455.385 4.064 40 0 JIABMO COc1ccc(CNC(=O)C2CC[NH+](Cc3ccc(Cl)cc3F)CC2)c(OC)c1OC ZINC000225585333 570007626 /nfs/dbraw/zinc/00/76/26/570007626.db2.gz PNAVTPYYAMKZHB-UHFFFAOYSA-N 1 1 450.938 4.033 40 0 JIABMO C[C@@H]1CCC[N@@H+](CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)C1 ZINC000225793492 570021952 /nfs/dbraw/zinc/02/19/52/570021952.db2.gz QAHKCQMSZVUHBH-QGZVFWFLSA-N 1 1 494.082 4.165 40 0 JIABMO O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCC[N@@H+](Cc3ccccc3)C2)c2ccccc2O1 ZINC000225901581 570026595 /nfs/dbraw/zinc/02/65/95/570026595.db2.gz BTIPBAICGAPUFA-SQHAQQRYSA-N 1 1 469.585 4.009 40 0 JIABMO CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H]2CCC[N@H+](Cc3ccc(Cl)cc3Cl)C2)c1 ZINC000225907786 570026932 /nfs/dbraw/zinc/02/69/32/570026932.db2.gz RIFHBSDDZYQQQP-MRXNPFEDSA-N 1 1 470.422 4.061 40 0 JIABMO CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H]2CCC[N@@H+](Cc3ccc(Cl)cc3Cl)C2)c1 ZINC000225907786 570026933 /nfs/dbraw/zinc/02/69/33/570026933.db2.gz RIFHBSDDZYQQQP-MRXNPFEDSA-N 1 1 470.422 4.061 40 0 JIABMO CS(=O)(=O)N[C@@H](CC(=O)NCCCNc1cc[nH+]c2cc(Cl)ccc12)c1ccc(Cl)cc1 ZINC000225949395 570029400 /nfs/dbraw/zinc/02/94/00/570029400.db2.gz AXCJVCZPFHVPGF-FQEVSTJZSA-N 1 1 495.432 4.140 40 0 JIABMO C=C1[NH+]=C(SCC(=O)Nc2ccc(OC)cc2)N[C@H](c2ccccc2OCC)C1C(=O)OCC ZINC000408989178 570093352 /nfs/dbraw/zinc/09/33/52/570093352.db2.gz KILXXTOXFPJWGI-HSZRJFAPSA-N 1 1 483.590 4.303 40 0 JIABMO C=C1[NH+]=C(SCC(=O)Nc2ccc(C)cc2)N[C@@H](c2ccc(OC)cc2OC)C1C(=O)OCC ZINC000408990521 570093746 /nfs/dbraw/zinc/09/37/46/570093746.db2.gz NOSRAIODGOINQI-QHCPKHFHSA-N 1 1 483.590 4.222 40 0 JIABMO CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CCC[N@@H+]2Cc2ccnc(N3CCCCC3)n2)n1 ZINC000257208343 570110445 /nfs/dbraw/zinc/11/04/45/570110445.db2.gz BLTUUYHCTGKEFW-HSZRJFAPSA-N 1 1 461.589 4.466 40 0 JIABMO CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CCC[N@H+]2Cc2ccnc(N3CCCCC3)n2)n1 ZINC000257208343 570110447 /nfs/dbraw/zinc/11/04/47/570110447.db2.gz BLTUUYHCTGKEFW-HSZRJFAPSA-N 1 1 461.589 4.466 40 0 JIABMO C[NH+]1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)/C=C/c3ccccc3)CC2)CC1 ZINC000257231446 570117398 /nfs/dbraw/zinc/11/73/98/570117398.db2.gz GGRYTQXHGVLIBL-KPKJPENVSA-N 1 1 496.051 4.205 40 0 JIABMO Cc1[nH+]ccn1Cc1cccc(C(=O)N2CCC[C@@]3(CN(CCc4ccccc4)C(=O)O3)CC2)c1 ZINC000257234156 570118336 /nfs/dbraw/zinc/11/83/36/570118336.db2.gz GSKOFDZPRNNTTE-NDEPHWFRSA-N 1 1 472.589 4.300 40 0 JIABMO C[N@H+]1CCN(C(=O)c2cccc(Nc3ncccn3)c2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257235335 570118706 /nfs/dbraw/zinc/11/87/06/570118706.db2.gz GXJFUZGSBJILBZ-FQEVSTJZSA-N 1 1 452.562 4.015 40 0 JIABMO CCn1cc(NC(=O)C[NH+]2CCC3(CC2)CO[C@@H]2c4ccc(OC)cc4OC(C)(C)[C@H]2C3)c(C)n1 ZINC000257253408 570124103 /nfs/dbraw/zinc/12/41/03/570124103.db2.gz JYVIVCYHGVYXFN-SQJMNOBHSA-N 1 1 482.625 4.190 40 0 JIABMO Cc1ccc(NC(=O)C[NH+]2CCC3(CC2)CCC(C)(C)N(S(=O)(=O)c2cccc(F)c2)C3)cc1 ZINC000257271481 570130099 /nfs/dbraw/zinc/13/00/99/570130099.db2.gz MYNNPEPCGXZTPP-UHFFFAOYSA-N 1 1 487.641 4.418 40 0 JIABMO COc1ccccc1-c1cc(C(=O)N2[C@@H]3CCC[C@@H]4[NH2+][C@@H](C[C@@]43C)[C@@H]2Cc2ccccc2)n[nH]1 ZINC000257285787 570134312 /nfs/dbraw/zinc/13/43/12/570134312.db2.gz PIWZAHCWQRTFQQ-BJZLELLRSA-N 1 1 456.590 4.442 40 0 JIABMO COCCNc1nc([C@H]2CCC[N@H+](CC(=O)Nc3ccc4c(c3)nc(C)n4C)C2)cc2ccccc21 ZINC000257316049 570143299 /nfs/dbraw/zinc/14/32/99/570143299.db2.gz VDXLSUHWUBQQPB-NRFANRHFSA-N 1 1 486.620 4.306 40 0 JIABMO O=C(C[N@@H+]1CC[C@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1ccc(Br)cc1 ZINC000257338024 570149823 /nfs/dbraw/zinc/14/98/23/570149823.db2.gz YVMPAOBSWOPAHX-FYYLOGMGSA-N 1 1 459.384 4.228 40 0 JIABMO O=C(C[N@H+]1CC[C@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1ccc(Br)cc1 ZINC000257338024 570149824 /nfs/dbraw/zinc/14/98/24/570149824.db2.gz YVMPAOBSWOPAHX-FYYLOGMGSA-N 1 1 459.384 4.228 40 0 JIABMO Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCC[N@@H+]3CCC[C@H](C)C3)cc2)S(C)(=O)=O)c1 ZINC000260773226 570157743 /nfs/dbraw/zinc/15/77/43/570157743.db2.gz ZTAPSAATHSIJTC-NRFANRHFSA-N 1 1 471.667 4.121 40 0 JIABMO Cc1ccsc1C[N@H+]1CC[C@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@H]12 ZINC000306140866 570178524 /nfs/dbraw/zinc/17/85/24/570178524.db2.gz VFWRFHLWCYTSLY-HOFKKMOUSA-N 1 1 475.662 4.433 40 0 JIABMO CC[N@H+]1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1Cl ZINC000001342325 194098691 /nfs/dbraw/zinc/09/86/91/194098691.db2.gz FUUYRKDOAQNZMH-GOSISDBHSA-N 1 1 482.968 4.429 40 0 JIABMO COc1cc2c3c(c1)-c1c(ccc(OC)c1Oc1nnnn1-c1ccccc1)C[C@@H]3[N@H+](C)CC2 ZINC000001565752 194127985 /nfs/dbraw/zinc/12/79/85/194127985.db2.gz MBCIKVGZJTVLBI-NRFANRHFSA-N 1 1 455.518 4.224 40 0 JIABMO COc1cc2c3c(c1)-c1c(ccc(OC)c1Oc1nnnn1-c1ccccc1)C[C@@H]3[N@@H+](C)CC2 ZINC000001565752 194127987 /nfs/dbraw/zinc/12/79/87/194127987.db2.gz MBCIKVGZJTVLBI-NRFANRHFSA-N 1 1 455.518 4.224 40 0 JIABMO CCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](CC)CC3)c(Cl)c2)cc1 ZINC000001858229 194150331 /nfs/dbraw/zinc/15/03/31/194150331.db2.gz CCPDJENLJADMQL-UHFFFAOYSA-N 1 1 461.031 4.398 40 0 JIABMO O=C(c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000004374469 194388594 /nfs/dbraw/zinc/38/85/94/194388594.db2.gz CDPOFXVLELFQGF-NXHRZFHOSA-N 1 1 498.347 4.226 40 0 JIABMO O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[N@H+]1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1 ZINC000012602404 195047553 /nfs/dbraw/zinc/04/75/53/195047553.db2.gz KMKFFZIYKPJAJJ-ODGPQVTHSA-N 1 1 457.540 4.204 40 0 biogenic,in-vitro JIABMO COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[N@H+](C)C3CCCCC3)cc2c1 ZINC000057584866 195351005 /nfs/dbraw/zinc/35/10/05/195351005.db2.gz WCLIWAAJICGFII-HSZRJFAPSA-N 1 1 450.587 4.382 40 0 JIABMO COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[N@@H+](C)C3CCCCC3)cc2c1 ZINC000057584866 195351008 /nfs/dbraw/zinc/35/10/08/195351008.db2.gz WCLIWAAJICGFII-HSZRJFAPSA-N 1 1 450.587 4.382 40 0 JIABMO COc1ccc2c(c1)N[C@]1(CCC[N@@H+](CCCCN3C(=O)c4ccccc4C3=O)C1)c1cccn1-2 ZINC000057719930 195358326 /nfs/dbraw/zinc/35/83/26/195358326.db2.gz SROXKDMOZWTALT-NDEPHWFRSA-N 1 1 470.573 4.279 40 0 JIABMO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2)C1 ZINC000020487883 524092602 /nfs/dbraw/zinc/09/26/02/524092602.db2.gz CKUAWXAWIRGYIH-IBGZPJMESA-N 1 1 464.591 4.367 40 0 JIABMO C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2)C1 ZINC000020487883 524092614 /nfs/dbraw/zinc/09/26/14/524092614.db2.gz CKUAWXAWIRGYIH-IBGZPJMESA-N 1 1 464.591 4.367 40 0 JIABMO Cc1cc(C)c2cc(CN(CCC[NH+]3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 ZINC000019823648 524350487 /nfs/dbraw/zinc/35/04/87/524350487.db2.gz SWNIRTFQZCSINM-QFIPXVFZSA-N 1 1 492.689 4.305 40 0 JIABMO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCCC3)ccc2Cl)cc1 ZINC000013673647 525295239 /nfs/dbraw/zinc/29/52/39/525295239.db2.gz UEXQWTNFBOEEQE-UHFFFAOYSA-N 1 1 450.004 4.055 40 0 JIABMO COc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@]3(c4cccc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000035807503 525840077 /nfs/dbraw/zinc/84/00/77/525840077.db2.gz GFPWAQIHWBGSEM-GCDSYTDFSA-N 1 1 493.563 4.018 40 0 JIABMO Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CC[NH+](Cc4ccccc4)CC3)cc2c1 ZINC000019220826 526095817 /nfs/dbraw/zinc/09/58/17/526095817.db2.gz ACNYNDLERCWYPZ-MHZLTWQESA-N 1 1 497.647 4.235 40 0 JIABMO O=C(C[NH+]1CCCCCC1)Nc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cs1 ZINC000006173202 526740700 /nfs/dbraw/zinc/74/07/00/526740700.db2.gz KZWGQHNBWMZBMP-UHFFFAOYSA-N 1 1 496.658 4.376 40 0 JIABMO Cn1cc(C[N@@H+]2C[C@H]3C[C@H](Cn4c3ccc(NC(=O)c3ccccc3)c4=O)C2)c2ccccc21 ZINC000006137760 527207332 /nfs/dbraw/zinc/20/73/32/527207332.db2.gz KUDYKEZDIMCQGB-PZJWPPBQSA-N 1 1 452.558 4.212 40 0 biogenic,in-vitro JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000022430199 527370030 /nfs/dbraw/zinc/37/00/30/527370030.db2.gz DDVSIYJYNSJPAY-UHFFFAOYSA-N 1 1 488.613 4.309 40 0 JIABMO COC(=O)[C@]1(c2ccc(N(C)C)cc2OC)C[C@@H]2CCC[N@@H+](C2)CCc2c3ccccc3[nH]c21 ZINC000005615914 554492376 /nfs/dbraw/zinc/49/23/76/554492376.db2.gz PIFNLEHBGRNRKU-VKGTZQKMSA-N 1 1 461.606 4.360 40 0 JIABMO CCC[C@H](c1nnnn1CCOC)[N@H+](CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013499341 555430948 /nfs/dbraw/zinc/43/09/48/555430948.db2.gz ZBAVANQLGGYWOK-RUZDIDTESA-N 1 1 474.609 4.056 40 0 JIABMO CCC[C@H](c1nnnn1CCOC)[N@@H+](CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013499341 555430951 /nfs/dbraw/zinc/43/09/51/555430951.db2.gz ZBAVANQLGGYWOK-RUZDIDTESA-N 1 1 474.609 4.056 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000019934733 555552341 /nfs/dbraw/zinc/55/23/41/555552341.db2.gz XFLBSYPAGHBTSZ-UHFFFAOYSA-N 1 1 460.559 4.220 40 0 JIABMO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCCCC3)ccc2Cl)cc1 ZINC000013669956 555560240 /nfs/dbraw/zinc/56/02/40/555560240.db2.gz NOFGYQJVTDRTRA-UHFFFAOYSA-N 1 1 464.031 4.445 40 0 JIABMO COc1cc(OC)c(OC)cc1C[N@H+]1CCC[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)C1 ZINC000015890212 556061093 /nfs/dbraw/zinc/06/10/93/556061093.db2.gz NEUFJLVCLOJWFQ-HSZRJFAPSA-N 1 1 466.622 4.406 40 0 JIABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OC(C)C)c3)cc2Cl)CC1 ZINC000016681586 556151085 /nfs/dbraw/zinc/15/10/85/556151085.db2.gz RELBDKVKKRNHEX-UHFFFAOYSA-N 1 1 461.031 4.396 40 0 JIABMO CCOc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 ZINC000026100055 556241140 /nfs/dbraw/zinc/24/11/40/556241140.db2.gz VYEHUODXHMLCJK-UHFFFAOYSA-N 1 1 494.661 4.157 40 0 JIABMO S=C(NCCC[NH+]1CCOCC1)Nc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000027515782 556282391 /nfs/dbraw/zinc/28/23/91/556282391.db2.gz DDZGMZSOFRKNHS-UHFFFAOYSA-N 1 1 456.015 4.201 40 0 JIABMO Cc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 ZINC000019222110 556336005 /nfs/dbraw/zinc/33/60/05/556336005.db2.gz BEUWBHVSHGYRTK-UHFFFAOYSA-N 1 1 468.985 4.246 40 0 JIABMO Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCC3)N3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]c2c1 ZINC000019569159 556354969 /nfs/dbraw/zinc/35/49/69/556354969.db2.gz GHPOTCZXBXJUBI-HHHXNRCGSA-N 1 1 497.647 4.154 40 0 JIABMO COc1ccc(NC(=O)c2ccc(C[N@H+]3CCC[C@@H](C)C3)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000030751610 556371244 /nfs/dbraw/zinc/37/12/44/556371244.db2.gz JUPUHXYMDAUVOL-HXUWFJFHSA-N 1 1 485.650 4.354 40 0 JIABMO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2Cl)cc1 ZINC000030756737 556373453 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Cc1cc2cc(C[N@H+](CCCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498949 555426278 /nfs/dbraw/zinc/42/62/78/555426278.db2.gz BSZGBEPOFXFTPC-DEOSSOPVSA-N 1 1 466.630 4.218 40 0 JIABMO CCC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499542 555432466 /nfs/dbraw/zinc/43/24/66/555432466.db2.gz PQVHXFKXRIYFLK-QHCPKHFHSA-N 1 1 452.603 4.064 40 0 JIABMO CCC[C@H](c1nnnn1CCOC)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499541 555432575 /nfs/dbraw/zinc/43/25/75/555432575.db2.gz PQVHXFKXRIYFLK-HSZRJFAPSA-N 1 1 452.603 4.064 40 0 JIABMO CCC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499622 555433480 /nfs/dbraw/zinc/43/34/80/555433480.db2.gz PSKWXPXNGXCGLB-DEOSSOPVSA-N 1 1 466.630 4.454 40 0 JIABMO Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CC[NH+](Cc4ccccc4)CC3)cc12 ZINC000019940857 555559484 /nfs/dbraw/zinc/55/94/84/555559484.db2.gz JLKOWTWJZOHCRL-MHZLTWQESA-N 1 1 497.647 4.154 40 0 JIABMO O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000020242009 555738281 /nfs/dbraw/zinc/73/82/81/555738281.db2.gz STJYCMAECUFWPQ-VWLOTQADSA-N 1 1 469.585 4.406 40 0 JIABMO COC(=O)c1c(NC(=O)c2ccc(C[N@H+]3CCc4ccccc4C3)cc2)sc2c1CCN(C)C2 ZINC000020242030 555738335 /nfs/dbraw/zinc/73/83/35/555738335.db2.gz ZBZSEHSAWVZQHG-UHFFFAOYSA-N 1 1 475.614 4.333 40 0 JIABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccc(OC)cc3)cc2Cl)CC1 ZINC000014271847 555767967 /nfs/dbraw/zinc/76/79/67/555767967.db2.gz AQITXWLQWLFJBK-IZZDOVSWSA-N 1 1 459.015 4.017 40 0 JIABMO CC(C)(C)n1nnnc1[C@H](c1ccccn1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022921157 555975050 /nfs/dbraw/zinc/97/50/50/555975050.db2.gz KZHPRAKPYHTARK-SANMLTNESA-N 1 1 467.621 4.320 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)c1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 ZINC000030854532 556379476 /nfs/dbraw/zinc/37/94/76/556379476.db2.gz HCTZSWXIDRTSBH-UHFFFAOYSA-N 1 1 460.559 4.220 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000030862711 556382282 /nfs/dbraw/zinc/38/22/82/556382282.db2.gz GDBNAGBRXXUQTG-UHFFFAOYSA-N 1 1 487.025 4.329 40 0 JIABMO COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(Cn3cc[nH+]c3C)cc2)cc1OC ZINC000030942056 556388843 /nfs/dbraw/zinc/38/88/43/556388843.db2.gz WJJNIDZOGOMXQC-UHFFFAOYSA-N 1 1 498.583 4.482 40 0 JIABMO COc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 ZINC000019824144 556395052 /nfs/dbraw/zinc/39/50/52/556395052.db2.gz AYAPYESLMJHKHF-UHFFFAOYSA-N 1 1 494.661 4.075 40 0 JIABMO C[N@H+](Cc1cc(CC2(NCc3ccc(OC(F)(F)F)cc3)COC2)no1)Cc1ccccc1 ZINC000067898098 560050055 /nfs/dbraw/zinc/05/00/55/560050055.db2.gz QRMHWTZJFRRNEE-UHFFFAOYSA-N 1 1 461.484 4.307 40 0 biogenic,in-vitro JIABMO C[N@@H+](Cc1cc(CC2(NCc3ccc(OC(F)(F)F)cc3)COC2)no1)Cc1ccccc1 ZINC000067898098 560050057 /nfs/dbraw/zinc/05/00/57/560050057.db2.gz QRMHWTZJFRRNEE-UHFFFAOYSA-N 1 1 461.484 4.307 40 0 biogenic,in-vitro JIABMO COCCOc1ccc(-c2noc([C@@H]3CCC[N@@H+]3Cc3ccc(OC(F)(F)F)cc3)n2)cn1 ZINC000035425380 560080059 /nfs/dbraw/zinc/08/00/59/560080059.db2.gz UCFXPNPYZHMOOH-SFHVURJKSA-N 1 1 464.444 4.393 40 0 biogenic,in-vitro JIABMO COCCOc1ccc(-c2noc([C@@H]3CCC[N@H+]3Cc3ccc(OC(F)(F)F)cc3)n2)cn1 ZINC000035425380 560080060 /nfs/dbraw/zinc/08/00/60/560080060.db2.gz UCFXPNPYZHMOOH-SFHVURJKSA-N 1 1 464.444 4.393 40 0 biogenic,in-vitro JIABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccccc1F ZINC000059557240 569606699 /nfs/dbraw/zinc/60/66/99/569606699.db2.gz FYSQDNRQZZGANT-UHFFFAOYSA-N 1 1 466.557 4.414 40 0 JIABMO CC[NH+]1CCN(c2ccc(NC(=O)c3cc(-n4cnnc4)ccc3Br)cc2Cl)CC1 ZINC000035684152 569706825 /nfs/dbraw/zinc/70/68/25/569706825.db2.gz RQVHVKOWLZTTRX-UHFFFAOYSA-N 1 1 489.805 4.077 40 0 JIABMO O=C1[C@@H]2[C@H]3CCC[N@H+]3[C@@]3(c4ccccc4N(Cc4ccccc4)C3=O)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000100212431 569755560 /nfs/dbraw/zinc/75/55/60/569755560.db2.gz GHNGAUZSLLTQRK-IKOOFXLXSA-N 1 1 497.982 4.366 40 0 JIABMO CCN1c2ccc(Cl)cc2[C@]2(C1=O)[C@@H](C(=O)Nc1cc(OC)ccc1OC)C[C@H]1CCC[N@@H+]12 ZINC000040287623 569823782 /nfs/dbraw/zinc/82/37/82/569823782.db2.gz MEJAFJGVDROWMR-DNHRDODTSA-N 1 1 469.969 4.042 40 0 JIABMO CCN1c2ccc(Cl)cc2[C@]2(C1=O)[C@@H](C(=O)Nc1cc(OC)ccc1OC)C[C@H]1CCC[N@H+]12 ZINC000040287623 569823783 /nfs/dbraw/zinc/82/37/83/569823783.db2.gz MEJAFJGVDROWMR-DNHRDODTSA-N 1 1 469.969 4.042 40 0 JIABMO Cc1ccc(S(=O)(=O)n2ccc3c2ncnc3N(C)[C@H]2C[N@H+](Cc3ccccc3)CC[C@@H]2C)cc1 ZINC000115999663 569862785 /nfs/dbraw/zinc/86/27/85/569862785.db2.gz GWMBPMUFLFJILW-OFVILXPXSA-N 1 1 489.645 4.324 40 0 JIABMO O=C(COc1ccc2ccccc2c1Br)NCc1cccc(C[NH+]2CCOCC2)c1 ZINC000224732877 569955282 /nfs/dbraw/zinc/95/52/82/569955282.db2.gz RERIHNZKWAXFNJ-UHFFFAOYSA-N 1 1 469.379 4.130 40 0 JIABMO COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCC[N@H+]2CCc3ccccc3C2)cc1 ZINC000225051513 569971949 /nfs/dbraw/zinc/97/19/49/569971949.db2.gz GIUYAWQUMAUUFK-BWAHOGKJSA-N 1 1 475.614 4.092 40 0 JIABMO O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 ZINC000225581375 570007306 /nfs/dbraw/zinc/00/73/06/570007306.db2.gz FXVNASRFHVGYOM-UHFFFAOYSA-N 1 1 480.005 4.114 40 0 JIABMO c1ccc(C[N@@H+]2CCN(Cc3cccc(OC[C@H]4CCCO4)c3)C[C@@H](Cc3cnccn3)C2)cc1 ZINC000257199610 570107568 /nfs/dbraw/zinc/10/75/68/570107568.db2.gz AACKYYNJYZANMO-LITSAYRRSA-N 1 1 472.633 4.211 40 0 JIABMO c1ccc(CN2CC[N@@H+](Cc3cccc(OC[C@H]4CCCO4)c3)C[C@@H](Cc3cnccn3)C2)cc1 ZINC000257199610 570107569 /nfs/dbraw/zinc/10/75/69/570107569.db2.gz AACKYYNJYZANMO-LITSAYRRSA-N 1 1 472.633 4.211 40 0 JIABMO c1ccc(CN2CC[N@H+](Cc3cccc(OC[C@H]4CCCO4)c3)C[C@@H](Cc3cnccn3)C2)cc1 ZINC000257199610 570107570 /nfs/dbraw/zinc/10/75/70/570107570.db2.gz AACKYYNJYZANMO-LITSAYRRSA-N 1 1 472.633 4.211 40 0 JIABMO Cc1c(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4[N@@H+](C)[C@@H]3Cc2ccccc2)sc2ncn(C)c(=O)c12 ZINC000257205934 570109761 /nfs/dbraw/zinc/10/97/61/570109761.db2.gz BBCSIPJKUGVAFW-KTZVHGMNSA-N 1 1 476.646 4.002 40 0 JIABMO Cc1[nH]c2ccc(CNC(=O)C[N@@H+]3CCOC[C@@H](Cc4ccc5ccncc5c4)C3)cc2c1C ZINC000257206574 570109889 /nfs/dbraw/zinc/10/98/89/570109889.db2.gz BEBKUXGQTSHWFV-QHCPKHFHSA-N 1 1 456.590 4.140 40 0 JIABMO Cc1[nH]c2ccc(CNC(=O)C[N@H+]3CCOC[C@@H](Cc4ccc5ccncc5c4)C3)cc2c1C ZINC000257206574 570109890 /nfs/dbraw/zinc/10/98/90/570109890.db2.gz BEBKUXGQTSHWFV-QHCPKHFHSA-N 1 1 456.590 4.140 40 0 JIABMO CC(C)c1[nH+]ccn1CCC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCCCC2)C1 ZINC000257208204 570110389 /nfs/dbraw/zinc/11/03/89/570110389.db2.gz BLDGLYSBCOZVGH-URXFXBBRSA-N 1 1 484.616 4.234 40 0 JIABMO CC[C@@H](C(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CC[NH+](C)CC2)C1)c1ccccc1 ZINC000257244282 570121273 /nfs/dbraw/zinc/12/12/73/570121273.db2.gz IKQZVXAKOFSGON-UHSQPCAPSA-N 1 1 477.649 4.032 40 0 JIABMO Cc1ccc(C)c(NC(=O)C[NH+]2CCC3(CN(S(=O)(=O)Cc4ccccc4)C(C)(C)C3)CC2)c1 ZINC000257248469 570122796 /nfs/dbraw/zinc/12/27/96/570122796.db2.gz JDUHOXNKMKSYJZ-UHFFFAOYSA-N 1 1 483.678 4.338 40 0 JIABMO CC[N@H+]1CCC[C@@H]1CNC(=O)C1(Cc2ccc(-c3cc(F)ccc3OC)cc2)CCOCC1 ZINC000257253921 570124412 /nfs/dbraw/zinc/12/44/12/570124412.db2.gz KAWFNPWJTVMZMH-HSZRJFAPSA-N 1 1 454.586 4.441 40 0 JIABMO CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CC[N@H+](CC(=O)N4CC(=O)Nc5ccccc54)C[C@@H]3C[C@@H]21 ZINC000257256292 570125146 /nfs/dbraw/zinc/12/51/46/570125146.db2.gz KKVUCDUHCPBZFE-HQZCKYMQSA-N 1 1 496.007 4.264 40 0 JIABMO CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CC[N@@H+](CC(=O)N4CC(=O)Nc5ccccc54)C[C@@H]3C[C@@H]21 ZINC000257256292 570125147 /nfs/dbraw/zinc/12/51/47/570125147.db2.gz KKVUCDUHCPBZFE-HQZCKYMQSA-N 1 1 496.007 4.264 40 0 JIABMO COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)C[N@H+](C)Cc4ccc(F)cc4)C3)o2)cc1 ZINC000257259416 570126128 /nfs/dbraw/zinc/12/61/28/570126128.db2.gz KYGNLMCCVYGOTM-OAQYLSRUSA-N 1 1 451.542 4.251 40 0 JIABMO COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)C[N@@H+](C)Cc4ccc(F)cc4)C3)o2)cc1 ZINC000257259416 570126129 /nfs/dbraw/zinc/12/61/29/570126129.db2.gz KYGNLMCCVYGOTM-OAQYLSRUSA-N 1 1 451.542 4.251 40 0 JIABMO CC(C)CS(=O)(=O)N1CC2(CC[NH+](CC(=O)Nc3ccc4c(c3)CCCC4)CC2)CCC1(C)C ZINC000257266342 570128418 /nfs/dbraw/zinc/12/84/18/570128418.db2.gz MCPAWVDKKJJZHS-UHFFFAOYSA-N 1 1 489.726 4.446 40 0 JIABMO Cc1cc(OC[C@]2(O)CCC[N@@H+](Cc3ccc(OCCN4CCOCC4)cc3)C2)cc(C)c1Cl ZINC000257289348 570135381 /nfs/dbraw/zinc/13/53/81/570135381.db2.gz PYFXHMKSUZJHTH-MHZLTWQESA-N 1 1 489.056 4.074 40 0 JIABMO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@@H+]2CC(=O)Nc2ccc(C)c(NC(C)=O)c2)c1 ZINC000257301191 570138814 /nfs/dbraw/zinc/13/88/14/570138814.db2.gz RXJAEWOFXAKFMB-VBOOUTDYSA-N 1 1 492.620 4.165 40 0 JIABMO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@H+]2CC(=O)Nc2ccc(C)c(NC(C)=O)c2)c1 ZINC000257301191 570138816 /nfs/dbraw/zinc/13/88/16/570138816.db2.gz RXJAEWOFXAKFMB-VBOOUTDYSA-N 1 1 492.620 4.165 40 0 JIABMO CC1(C)Oc2ccccc2[C@H]2OCC3(CC[NH+](CC(=O)Nc4ccc5c(c4)OCCO5)CC3)C[C@@H]21 ZINC000257312544 570142312 /nfs/dbraw/zinc/14/23/12/570142312.db2.gz UOLJOECWDAFXLA-HFZDXXHNSA-N 1 1 478.589 4.427 40 0 JIABMO OCCC[N@H+](Cc1ccc(OCCn2cccn2)cc1)C[C@H](O)Cn1c2ccccc2c2ccccc21 ZINC000257331854 570148173 /nfs/dbraw/zinc/14/81/73/570148173.db2.gz XUNXSXSHFSAIIB-VWLOTQADSA-N 1 1 498.627 4.316 40 0 JIABMO CC(=O)N1CCN(C(=O)c2ccccc2Cn2cc[nH+]c2C)[C@H](c2ccc(OC(C)C)cc2)C1 ZINC000257333786 570148683 /nfs/dbraw/zinc/14/86/83/570148683.db2.gz YDAWBRMFDHRXTP-SANMLTNESA-N 1 1 460.578 4.073 40 0 JIABMO Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCC[N@@H+]2CCC[C@H](C)C2)cc1)S(C)(=O)=O ZINC000260805388 570158831 /nfs/dbraw/zinc/15/88/31/570158831.db2.gz CBOILWSKMQVGDC-FQEVSTJZSA-N 1 1 471.667 4.121 40 0 JIABMO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374572 194108956 /nfs/dbraw/zinc/10/89/56/194108956.db2.gz OTLJCKIWLXPDSU-SANMLTNESA-N 1 1 498.587 4.361 40 0 JIABMO CC[C@@H](c1nnnn1Cc1ccco1)[N@@H+](CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374572 194108958 /nfs/dbraw/zinc/10/89/58/194108958.db2.gz OTLJCKIWLXPDSU-SANMLTNESA-N 1 1 498.587 4.361 40 0 JIABMO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 ZINC000001374764 194108961 /nfs/dbraw/zinc/10/89/61/194108961.db2.gz LENVKFUZNZLGIO-HSZRJFAPSA-N 1 1 462.554 4.060 40 0 JIABMO CC[C@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 ZINC000001374764 194108963 /nfs/dbraw/zinc/10/89/63/194108963.db2.gz LENVKFUZNZLGIO-HSZRJFAPSA-N 1 1 462.554 4.060 40 0 JIABMO Cn1cc(C[N@@H+]2C[C@H]3C[C@H](Cn4c3ccc(NC(=O)Cc3ccccc3)c4=O)C2)c2ccccc21 ZINC000003842058 194363727 /nfs/dbraw/zinc/36/37/27/194363727.db2.gz IIPJLCNVVQTIHK-FCHUYYIVSA-N 1 1 466.585 4.141 40 0 biogenic,in-vitro JIABMO CC[N@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCc1ccco1 ZINC000012635691 195067512 /nfs/dbraw/zinc/06/75/12/195067512.db2.gz JBPKYKICOKDMBS-NRFANRHFSA-N 1 1 452.624 4.099 40 0 JIABMO CC[N@H+]1CCC[C@@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000012707795 195093601 /nfs/dbraw/zinc/09/36/01/195093601.db2.gz QXTJEGCCOUXMCX-OAQYLSRUSA-N 1 1 452.530 4.194 40 0 JIABMO C[N@@H+]1[C@@H]2CC[C@H]1CC(NC(=O)c1nn3c(nc(-c4cccs4)cc3C(F)(F)F)c1Cl)C2 ZINC000022706045 524030845 /nfs/dbraw/zinc/03/08/45/524030845.db2.gz DRWOAFHJOJATNR-YOGCLGLASA-N 1 1 469.920 4.485 40 0 JIABMO CS(=O)(=O)Nc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(Cl)c1 ZINC000020460554 525217238 /nfs/dbraw/zinc/21/72/38/525217238.db2.gz YJEHVWKILYKOQY-UHFFFAOYSA-N 1 1 484.021 4.259 40 0 JIABMO O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000020487463 527256403 /nfs/dbraw/zinc/25/64/03/527256403.db2.gz OMACUZQKZNVUQM-UHFFFAOYSA-N 1 1 450.564 4.121 40 0 JIABMO Cc1cccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c1 ZINC000000884889 553823299 /nfs/dbraw/zinc/82/32/99/553823299.db2.gz ZKQMHXVVWFXAQG-UHFFFAOYSA-N 1 1 478.662 4.375 40 0 JIABMO CCc1ccc2[nH]c(=O)c(C[N@H+](Cc3nnnn3Cc3ccc(OC)cc3)C3CCCCC3)cc2c1 ZINC000000926037 553862029 /nfs/dbraw/zinc/86/20/29/553862029.db2.gz PAEWOCWUMNAVCK-UHFFFAOYSA-N 1 1 486.620 4.469 40 0 JIABMO CCc1ccc2[nH]c(=O)c(C[N@@H+](Cc3nnnn3Cc3ccc(OC)cc3)C3CCCCC3)cc2c1 ZINC000000926037 553862032 /nfs/dbraw/zinc/86/20/32/553862032.db2.gz PAEWOCWUMNAVCK-UHFFFAOYSA-N 1 1 486.620 4.469 40 0 JIABMO Cc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 ZINC000000931909 553870415 /nfs/dbraw/zinc/87/04/15/553870415.db2.gz MJHAQHPCRZJGGF-UHFFFAOYSA-N 1 1 478.662 4.375 40 0 JIABMO C[N@H+]1CC[C@](O)(c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Br)cc2)C1 ZINC000005496357 554491580 /nfs/dbraw/zinc/49/15/80/554491580.db2.gz ULBYPYALIPCMAF-HKUYNNGSSA-N 1 1 453.174 4.234 40 0 JIABMO COc1ccc2cc(C[N@@H+]([C@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498710 555423733 /nfs/dbraw/zinc/42/37/33/555423733.db2.gz CJSCTNJQGOFGRJ-QFIPXVFZSA-N 1 1 452.603 4.420 40 0 JIABMO COCCn1nnnc1[C@H](C(C)C)[N@H+](CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499115 555428441 /nfs/dbraw/zinc/42/84/41/555428441.db2.gz PSUROIPRRZMBNZ-SANMLTNESA-N 1 1 488.636 4.220 40 0 JIABMO COCCn1nnnc1[C@H](C(C)C)[N@@H+](CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499115 555428442 /nfs/dbraw/zinc/42/84/42/555428442.db2.gz PSUROIPRRZMBNZ-SANMLTNESA-N 1 1 488.636 4.220 40 0 JIABMO COc1cccc(-c2cc3nc4c(c(N5CC[NH+](Cc6ccc7c(c6)OCO7)CC5)n3n2)CCCC4)c1 ZINC000013562835 555497866 /nfs/dbraw/zinc/49/78/66/555497866.db2.gz TZWSEGAYFKEHCX-UHFFFAOYSA-N 1 1 497.599 4.335 40 0 JIABMO CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)c(C)c2[nH]c1=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019941516 555560637 /nfs/dbraw/zinc/56/06/37/555560637.db2.gz RWMXONYKABECCN-AREMUKBSSA-N 1 1 499.663 4.184 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000020040304 555613364 /nfs/dbraw/zinc/61/33/64/555613364.db2.gz NVDDKCYAGBHVNG-UHFFFAOYSA-N 1 1 488.613 4.309 40 0 JIABMO Cc1cc2cc(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1C ZINC000020109184 555644968 /nfs/dbraw/zinc/64/49/68/555644968.db2.gz NSRJKCFNKJBAGQ-UHFFFAOYSA-N 1 1 466.557 4.040 40 0 JIABMO CC(C)(C)n1nnnc1[C@@H](c1ccccn1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022921162 555975028 /nfs/dbraw/zinc/97/50/28/555975028.db2.gz KZHPRAKPYHTARK-AREMUKBSSA-N 1 1 467.621 4.320 40 0 JIABMO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CC[NH+](Cc4ccccc4)CC3)cc2c1 ZINC000019522954 556350680 /nfs/dbraw/zinc/35/06/80/556350680.db2.gz TUCWFQABNPTRAU-HHHXNRCGSA-N 1 1 497.647 4.099 40 0 JIABMO Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCC3)N3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]c2c1 ZINC000019569162 556354915 /nfs/dbraw/zinc/35/49/15/556354915.db2.gz GHPOTCZXBXJUBI-MHZLTWQESA-N 1 1 497.647 4.154 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 ZINC000030856483 556380215 /nfs/dbraw/zinc/38/02/15/556380215.db2.gz IALLNXTWKKLBCA-UHFFFAOYSA-N 1 1 488.613 4.385 40 0 JIABMO O[C@@H]1[C@@H]([NH+]2CCC(Cc3ccccc3)CC2)[C@@H]2OC[C@@H](O2)[C@H]1NCc1ccc(-c2ccccc2)cc1 ZINC000067879392 560049223 /nfs/dbraw/zinc/04/92/23/560049223.db2.gz PLNZGGHYYTXKSZ-NZUWZFMJSA-N 1 1 484.640 4.251 40 0 biogenic,in-vitro JIABMO COc1cccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@]3(C(=O)OCc4ccccc4)CCC[N@H+]23)c1 ZINC000100194937 569755066 /nfs/dbraw/zinc/75/50/66/569755066.db2.gz MFNIPGOPRSBYLE-VWDBNSKXSA-N 1 1 496.563 4.134 40 0 JIABMO COc1cccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@]3(C(=O)OCc4ccccc4)CCC[N@@H+]23)c1 ZINC000100194937 569755067 /nfs/dbraw/zinc/75/50/67/569755067.db2.gz MFNIPGOPRSBYLE-VWDBNSKXSA-N 1 1 496.563 4.134 40 0 JIABMO COc1ccc(C[N@@H+](CCCO)C[C@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@@H](C)C4=C[C@H]32)cc1OC ZINC000036499328 569776447 /nfs/dbraw/zinc/77/64/47/569776447.db2.gz DFILFLBFZIMCIO-FFWHWSHLSA-N 1 1 457.611 4.202 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 ZINC000038754903 569806890 /nfs/dbraw/zinc/80/68/90/569806890.db2.gz AXFPPCQDMCZJOV-UHFFFAOYSA-N 1 1 474.586 4.077 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 ZINC000225745939 570019451 /nfs/dbraw/zinc/01/94/51/570019451.db2.gz UCJSDKMVJZQTFP-UHFFFAOYSA-N 1 1 490.610 4.084 40 0 JIABMO O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000408870463 570059520 /nfs/dbraw/zinc/05/95/20/570059520.db2.gz FAGYMUYURDMZKR-MUUNZHRXSA-N 1 1 471.626 4.419 40 0 JIABMO COC(=O)c1ccc(C)c(NC(=O)c2ccc(C[NH+]3CCN(c4ccccc4OC)CC3)cc2)c1 ZINC000408926149 570078442 /nfs/dbraw/zinc/07/84/42/570078442.db2.gz PNLLRVNYPPLMLB-UHFFFAOYSA-N 1 1 473.573 4.365 40 0 JIABMO Cc1cc(O)cc(=O)n1CCCC(=O)N1[C@H](Cc2ccccc2)C[C@@]2(C)[C@@H]1CCCCC[N@@H+]2C ZINC000257215467 570112782 /nfs/dbraw/zinc/11/27/82/570112782.db2.gz CQFPKFUUEMCULX-CRRLPVGBSA-N 1 1 465.638 4.119 40 0 JIABMO CCCc1ccc(OCc2ccccc2)c(C[N@@H+](C)[C@@H]2CCC[C@@H](N3CCN(C(C)=O)CC3)[C@@H]2O)c1 ZINC000257222080 570114754 /nfs/dbraw/zinc/11/47/54/570114754.db2.gz DRUVSHIXEWKULY-MUPNOLHXSA-N 1 1 493.692 4.096 40 0 JIABMO Cc1nc2cc(NC(=O)C[N@H+]3CC[C@@]4(C)[C@@H]3CCCCC(=O)N4Cc3ccccc3)ccc2[nH]1 ZINC000257226160 570116024 /nfs/dbraw/zinc/11/60/24/570116024.db2.gz FJJSLXMWUTUKHI-IGKIAQTJSA-N 1 1 459.594 4.246 40 0 JIABMO Cc1nc2ccc(NC(=O)C[N@@H+]3CC[C@@]4(C)[C@@H]3CCCCC(=O)N4Cc3ccccc3)cc2[nH]1 ZINC000257226160 570116026 /nfs/dbraw/zinc/11/60/26/570116026.db2.gz FJJSLXMWUTUKHI-IGKIAQTJSA-N 1 1 459.594 4.246 40 0 JIABMO Cc1nc2ccc(NC(=O)C[N@H+]3CC[C@@]4(C)[C@@H]3CCCCC(=O)N4Cc3ccccc3)cc2[nH]1 ZINC000257226160 570116027 /nfs/dbraw/zinc/11/60/27/570116027.db2.gz FJJSLXMWUTUKHI-IGKIAQTJSA-N 1 1 459.594 4.246 40 0 JIABMO COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3[N@H+]2CC2(O)CCN(c3ccccc3C)CC2)cc1 ZINC000257227197 570116284 /nfs/dbraw/zinc/11/62/84/570116284.db2.gz FOBHVEHATHZWDE-NSVAZKTRSA-N 1 1 477.649 4.209 40 0 JIABMO CCCn1cc(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)cn1 ZINC000257227384 570116297 /nfs/dbraw/zinc/11/62/97/570116297.db2.gz FPAXAFWDFFEXKC-SANMLTNESA-N 1 1 489.060 4.165 40 0 JIABMO Cc1[nH+]ccn1Cc1cccc(C(=O)N2CCC(CC(=O)Nc3ccc4nccnc4c3)CC2)c1 ZINC000257247867 570122639 /nfs/dbraw/zinc/12/26/39/570122639.db2.gz JAXSSWDDELSGCO-UHFFFAOYSA-N 1 1 468.561 4.064 40 0 JIABMO CC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2C[N@@H+](CC(=O)NC(c3ccccc3)c3ccccc3)CC[C@H]21 ZINC000257253037 570124182 /nfs/dbraw/zinc/12/41/82/570124182.db2.gz JXJAKJXLAFOFQA-JCYYIGJDSA-N 1 1 485.603 4.368 40 0 JIABMO COc1ccccc1Oc1nccnc1[C@@H]1CCC[N@H+](Cc2ccnc(N3CCCCC3)n2)C1 ZINC000257262507 570127204 /nfs/dbraw/zinc/12/72/04/570127204.db2.gz LLRQJMRPBDSZRS-HXUWFJFHSA-N 1 1 460.582 4.437 40 0 JIABMO COc1ccccc1Oc1nccnc1[C@@H]1CCC[N@@H+](Cc2ccnc(N3CCCCC3)n2)C1 ZINC000257262507 570127206 /nfs/dbraw/zinc/12/72/06/570127206.db2.gz LLRQJMRPBDSZRS-HXUWFJFHSA-N 1 1 460.582 4.437 40 0 JIABMO Cc1cncc(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c1 ZINC000257265878 570128218 /nfs/dbraw/zinc/12/82/18/570128218.db2.gz MASGSDMGTZBZCK-SANMLTNESA-N 1 1 472.029 4.262 40 0 JIABMO C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CCCN(C(=O)CCC3CCCC3)C2)CC1 ZINC000257309516 570141227 /nfs/dbraw/zinc/14/12/27/570141227.db2.gz UBFMJTDBVVSWON-HHHXNRCGSA-N 1 1 490.088 4.462 40 0 JIABMO COC(=O)[C@H]1CN(C(=O)[C@H]2CCC[N@H+](Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1 ZINC000260830704 570159555 /nfs/dbraw/zinc/15/95/55/570159555.db2.gz QFTTXOUHRKZTJO-YCRPNKLZSA-N 1 1 463.361 4.173 40 0 JIABMO COC(=O)[C@H]1CN(C(=O)[C@H]2CCC[N@@H+](Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1 ZINC000260830704 570159556 /nfs/dbraw/zinc/15/95/56/570159556.db2.gz QFTTXOUHRKZTJO-YCRPNKLZSA-N 1 1 463.361 4.173 40 0 JIABMO C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccccc1 ZINC000409229648 570177274 /nfs/dbraw/zinc/17/72/74/570177274.db2.gz SIQMYGQROCWQGJ-HSZRJFAPSA-N 1 1 491.657 4.003 40 0 JIABMO CCOc1ccc2nc(NC(=O)C[NH+]3CCC(n4nnc5cc(C)ccc54)CC3)sc2c1 ZINC000001380743 194113161 /nfs/dbraw/zinc/11/31/61/194113161.db2.gz LAHQZXJGWVPKBW-UHFFFAOYSA-N 1 1 450.568 4.024 40 0 JIABMO CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCC[N@H+]3CC)C(=O)Nc3ccccc3OC)cc2c1 ZINC000012708954 195093939 /nfs/dbraw/zinc/09/39/39/195093939.db2.gz GWDICWMLMPFUDW-OAQYLSRUSA-N 1 1 478.593 4.454 40 0 JIABMO C[C@H](CN1CC[NH+](CCOCCO)CC1)CN1c2ccccc2Sc2ccc(Cl)cc21 ZINC000022587254 524345943 /nfs/dbraw/zinc/34/59/43/524345943.db2.gz CSJGNRAVTRAKFB-LJQANCHMSA-N 1 1 462.059 4.205 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 ZINC000022430124 527383473 /nfs/dbraw/zinc/38/34/73/527383473.db2.gz KLQHDGVZKHEHKA-UHFFFAOYSA-N 1 1 488.613 4.309 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 ZINC000022428089 527383982 /nfs/dbraw/zinc/38/39/82/527383982.db2.gz LRWBDRGGVGIRGD-UHFFFAOYSA-N 1 1 488.613 4.309 40 0 JIABMO COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)[NH+]2CCCCCC2)cc1 ZINC000006322198 554531484 /nfs/dbraw/zinc/53/14/84/554531484.db2.gz ACDCEECLDBTKFE-VWLOTQADSA-N 1 1 472.593 4.154 40 0 JIABMO COc1ccc(C[N@@H+](CCCO)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]32)cc1OC ZINC000009289678 555063894 /nfs/dbraw/zinc/06/38/94/555063894.db2.gz DFILFLBFZIMCIO-KSGHBVGFSA-N 1 1 457.611 4.202 40 0 JIABMO Cc1cc2cc(C[N@H+]([C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCC3)c(=O)[nH]c2cc1C ZINC000013498907 555425912 /nfs/dbraw/zinc/42/59/12/555425912.db2.gz QVAWYUOUSRCYRJ-ZCYQVOJMSA-N 1 1 478.641 4.452 40 0 JIABMO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc3)cc2)C1 ZINC000019933119 555550562 /nfs/dbraw/zinc/55/05/62/555550562.db2.gz MHVZDHHLLSRCRY-LJQANCHMSA-N 1 1 464.591 4.367 40 0 JIABMO C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc3)cc2)C1 ZINC000019933119 555550567 /nfs/dbraw/zinc/55/05/67/555550567.db2.gz MHVZDHHLLSRCRY-LJQANCHMSA-N 1 1 464.591 4.367 40 0 JIABMO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC[NH+]2CCCCCC2)ccc1Cl ZINC000013647728 555551961 /nfs/dbraw/zinc/55/19/61/555551961.db2.gz JCWJAUAATJPVTL-UHFFFAOYSA-N 1 1 464.031 4.445 40 0 JIABMO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCC(C)CC3)ccc2Cl)c1 ZINC000013670970 555562115 /nfs/dbraw/zinc/56/21/15/555562115.db2.gz PUHSBTVDKCBCPP-UHFFFAOYSA-N 1 1 464.031 4.301 40 0 JIABMO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCCC3)ccc2Cl)c1C ZINC000013671516 555563184 /nfs/dbraw/zinc/56/31/84/555563184.db2.gz FLMZXUQDHGGTIR-UHFFFAOYSA-N 1 1 464.031 4.363 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)cc1 ZINC000020041719 555614061 /nfs/dbraw/zinc/61/40/61/555614061.db2.gz QUOVSICNOBAHDX-UHFFFAOYSA-N 1 1 460.559 4.220 40 0 JIABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1cccs1 ZINC000014271792 555767566 /nfs/dbraw/zinc/76/75/66/555767566.db2.gz LIRZRKIJZUVQTG-UHFFFAOYSA-N 1 1 454.596 4.336 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 ZINC000030854299 556379457 /nfs/dbraw/zinc/37/94/57/556379457.db2.gz MVXPMYGSOLZUKM-UHFFFAOYSA-N 1 1 490.585 4.055 40 0 JIABMO CN1CCC([N@@H+]2C[C@@H]3C[C@H]2C(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2O3)CC1 ZINC000096111960 560061006 /nfs/dbraw/zinc/06/10/06/560061006.db2.gz ZTKFKYAJTCBUOK-UNMCSNQZSA-N 1 1 475.511 4.048 40 0 biogenic,in-vitro JIABMO CN1CCC([N@H+]2C[C@@H]3C[C@H]2C(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2O3)CC1 ZINC000096111960 560061008 /nfs/dbraw/zinc/06/10/08/560061008.db2.gz ZTKFKYAJTCBUOK-UNMCSNQZSA-N 1 1 475.511 4.048 40 0 biogenic,in-vitro JIABMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccc(F)cc1 ZINC000059557242 569606752 /nfs/dbraw/zinc/60/67/52/569606752.db2.gz YFWHPIZYGIEYID-UHFFFAOYSA-N 1 1 466.557 4.414 40 0 JIABMO COc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCCC3)cc2c1 ZINC000033937233 569638644 /nfs/dbraw/zinc/63/86/44/569638644.db2.gz RQTCLMFCGAHDCE-ILBGXUMGSA-N 1 1 494.640 4.234 40 0 JIABMO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000033937267 569638909 /nfs/dbraw/zinc/63/89/09/569638909.db2.gz BPUVHDYMFIXGEP-VWNXMTODSA-N 1 1 464.614 4.288 40 0 JIABMO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035086315 569674573 /nfs/dbraw/zinc/67/45/73/569674573.db2.gz NJXYULHSTSKAPV-PLOUGOBLSA-N 1 1 470.356 4.041 40 0 JIABMO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000101342657 569793614 /nfs/dbraw/zinc/79/36/14/569793614.db2.gz DSURUBCWJNTTIP-ZVVFGRKBSA-N 1 1 470.356 4.041 40 0 JIABMO COc1cc(C)cc2oc(=O)c(CC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@H+]6CCCC[C@H]56)[C@@H]43)c(C)c12 ZINC000208208783 569875004 /nfs/dbraw/zinc/87/50/04/569875004.db2.gz GVZKSVPLOKPVRT-GVPUVRQISA-N 1 1 476.617 4.383 40 0 JIABMO Cc1[nH+]ccn1Cc1ccc(C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1 ZINC000225300413 569988903 /nfs/dbraw/zinc/98/89/03/569988903.db2.gz ZIYJEBBCNVEEIZ-UHFFFAOYSA-N 1 1 466.339 4.325 40 0 JIABMO COc1cccc(-c2noc(CN(C)C(=O)C3CC[NH+](Cc4ccc(Cl)cc4F)CC3)n2)c1 ZINC000225590180 570008220 /nfs/dbraw/zinc/00/82/20/570008220.db2.gz KMVRZENGKJUMOB-UHFFFAOYSA-N 1 1 472.948 4.408 40 0 JIABMO CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C[C@@H]4[C@@H](CC[C@@H]5[C@@H]4C[N@@H+]4C[C@@H](C)CC[C@H]4[C@@]5(C)O)[C@@H]3CC(=O)[C@H]2C1 ZINC000242548092 570053861 /nfs/dbraw/zinc/05/38/61/570053861.db2.gz LCJGVSFMDQXVDC-HBNIMLCPSA-N 1 1 471.682 4.457 40 0 JIABMO COc1ccccc1N1CC[NH+](Cc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)CC1 ZINC000408923389 570077803 /nfs/dbraw/zinc/07/78/03/570077803.db2.gz CHJREVRACXNHMU-UHFFFAOYSA-N 1 1 488.607 4.119 40 0 JIABMO O=C(c1ccc(Cl)cc1Cl)N1CCC(C(=O)N2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000408968699 570088230 /nfs/dbraw/zinc/08/82/30/570088230.db2.gz BJDMRJMKZBUCGO-UHFFFAOYSA-N 1 1 460.405 4.190 40 0 JIABMO Cn1cc(C(=O)Nc2cccc(C(=O)N3CCCCC[C@H]4[C@@H]3[C@H](c3ccccc3)C[N@H+]4C)c2)cn1 ZINC000257218210 570113570 /nfs/dbraw/zinc/11/35/70/570113570.db2.gz DCGHKMDWSGEJOO-GSDHBNRESA-N 1 1 471.605 4.155 40 0 JIABMO COc1ccc([C@H]2C[N@@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)COCC(F)(F)F)C[C@@H]32)cc1 ZINC000257224632 570115429 /nfs/dbraw/zinc/11/54/29/570115429.db2.gz FCQJFFKSKOZLJE-DNVJHFABSA-N 1 1 462.512 4.091 40 0 JIABMO COc1ccc(CN2C(=O)CCCC[C@@H]3[N@@H+](Cc4ccnc(N5CCCC5)n4)CC[C@@]32C)cc1 ZINC000257226411 570116038 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CIFRQUZDEBTXEH-UHFFFAOYSA-N 1 1 494.661 4.075 40 0 JIABMO C[C@H](C(=O)N1CC[NH+](C)CC1)[C@@H]1CC[C@@]2(C)Cc3sc(-c4ccsc4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000020504535 525980017 /nfs/dbraw/zinc/98/00/17/525980017.db2.gz LDJKVVLRRCECGC-GOJKFUQTSA-N 1 1 473.708 4.335 40 0 biogenic,in-vitro JIABMO Cc1ccc(C)c(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3cccc(C)c3[nH]c2=O)c1 ZINC000000920064 553852263 /nfs/dbraw/zinc/85/22/63/553852263.db2.gz LNMLJALCWFVNKW-UHFFFAOYSA-N 1 1 478.662 4.375 40 0 JIABMO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)Nc3ccccc3)cc2c1 ZINC000000924124 553859251 /nfs/dbraw/zinc/85/92/51/553859251.db2.gz VXMMBLLIXJDIFZ-UHFFFAOYSA-N 1 1 464.635 4.012 40 0 JIABMO O=C(c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CC[N@H+]2CCC[C@H]2C1 ZINC000000999584 553898544 /nfs/dbraw/zinc/89/85/44/553898544.db2.gz GPLHYXPUZDDDEK-JYJNAYRXSA-N 1 1 453.896 4.117 40 0 JIABMO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)[N@@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006300767 554529541 /nfs/dbraw/zinc/52/95/41/554529541.db2.gz GBQPIHOWZHZGRN-DHLKQENFSA-N 1 1 490.652 4.446 40 0 JIABMO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)[N@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000006300767 554529544 /nfs/dbraw/zinc/52/95/44/554529544.db2.gz GBQPIHOWZHZGRN-DHLKQENFSA-N 1 1 490.652 4.446 40 0 JIABMO Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)[N@@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1C ZINC000006442523 554536787 /nfs/dbraw/zinc/53/67/87/554536787.db2.gz QZYRVUAUHYZOJG-RCZVLFRGSA-N 1 1 490.652 4.446 40 0 JIABMO Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)[N@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1C ZINC000006442523 554536788 /nfs/dbraw/zinc/53/67/88/554536788.db2.gz QZYRVUAUHYZOJG-RCZVLFRGSA-N 1 1 490.652 4.446 40 0 JIABMO COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CC[NH+](C)CC2)c(Cl)c1 ZINC000008831728 554723547 /nfs/dbraw/zinc/72/35/47/554723547.db2.gz HYBNQGPQMMICLF-UHFFFAOYSA-N 1 1 469.010 4.380 40 0 JIABMO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495813 555409749 /nfs/dbraw/zinc/40/97/49/555409749.db2.gz BGZABQAZKQXKGL-DQEYMECFSA-N 1 1 486.620 4.198 40 0 JIABMO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495813 555409751 /nfs/dbraw/zinc/40/97/51/555409751.db2.gz BGZABQAZKQXKGL-DQEYMECFSA-N 1 1 486.620 4.198 40 0 JIABMO Cc1cc(C)c2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCC3)cc2c1 ZINC000013500593 555441830 /nfs/dbraw/zinc/44/18/30/555441830.db2.gz AOKSMOHJHAEEEE-ZCYQVOJMSA-N 1 1 478.641 4.452 40 0 JIABMO O=C(C[NH+]1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1nc2c(s1)CCCC2 ZINC000013561728 555494891 /nfs/dbraw/zinc/49/48/91/555494891.db2.gz UWNYFBBAXSVVIE-UHFFFAOYSA-N 1 1 464.517 4.061 40 0 JIABMO CCSc1nnc(C2CC[NH+](CC(=O)Nc3ccc(N4CCCCCC4)cc3)CC2)n1C ZINC000013565118 555500912 /nfs/dbraw/zinc/50/09/12/555500912.db2.gz LOLYHQMPYZHGAL-UHFFFAOYSA-N 1 1 456.660 4.126 40 0 JIABMO CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019941685 555561257 /nfs/dbraw/zinc/56/12/57/555561257.db2.gz JFWMVEAZCZKKBK-AREMUKBSSA-N 1 1 499.663 4.184 40 0 JIABMO CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](C)CC3)c(Cl)c2)cc1 ZINC000014271818 555767920 /nfs/dbraw/zinc/76/79/20/555767920.db2.gz YZRGTKUYRFNRKA-UHFFFAOYSA-N 1 1 461.031 4.253 40 0 JIABMO O=C1[C@@H]2[C@H]3CCC[N@H+]3[C@]3(c4ccccc4N(Cc4ccccc4)C3=O)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000012376443 555964120 /nfs/dbraw/zinc/96/41/20/555964120.db2.gz GHNGAUZSLLTQRK-DOUCHOMGSA-N 1 1 497.982 4.366 40 0 JIABMO CC(C)COc1ccc(-c2cc(C(=O)NC[C@@H](c3cccs3)N3CC[NH+](C)CC3)no2)cc1 ZINC000028296177 556330546 /nfs/dbraw/zinc/33/05/46/556330546.db2.gz VTFBDNJILZUDSY-QFIPXVFZSA-N 1 1 468.623 4.156 40 0 JIABMO CC1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc3)cc2)CC1 ZINC000030754944 556372957 /nfs/dbraw/zinc/37/29/57/556372957.db2.gz NIZUDKMEYJYNLL-UHFFFAOYSA-N 1 1 464.591 4.367 40 0 JIABMO Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)[N@@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c12 ZINC000008582795 562939911 /nfs/dbraw/zinc/93/99/11/562939911.db2.gz FLHFYKNRDBZYFD-URXFXBBRSA-N 1 1 476.625 4.138 40 0 JIABMO Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)[N@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c12 ZINC000008582795 562939912 /nfs/dbraw/zinc/93/99/12/562939912.db2.gz FLHFYKNRDBZYFD-URXFXBBRSA-N 1 1 476.625 4.138 40 0 JIABMO CC[C@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000008582775 562939957 /nfs/dbraw/zinc/93/99/57/562939957.db2.gz JDCGBNCPEVJAOY-XMMPIXPASA-N 1 1 476.581 4.451 40 0 JIABMO CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCC[N@H+]3CC)C(=O)NCc3ccccc3)cc2c1 ZINC000008586248 562940891 /nfs/dbraw/zinc/94/08/91/562940891.db2.gz SQNYOHXXSNGYKZ-HSZRJFAPSA-N 1 1 462.594 4.123 40 0 JIABMO COc1ccc2cc(CNc3ccc4c(c3)N(C(=O)C[NH+](C)C)c3ccccc3CC4)c(=O)[nH]c2c1 ZINC000072336289 569703254 /nfs/dbraw/zinc/70/32/54/569703254.db2.gz STCLMGQKTYRQID-UHFFFAOYSA-N 1 1 482.584 4.474 40 0 JIABMO O=C1[C@@H]2[C@H](C(=O)N1c1cccc(Cl)c1)[C@H]1CCC[N@H+]1[C@]21c2ccccc2N(Cc2ccccc2)C1=O ZINC000100183839 569754885 /nfs/dbraw/zinc/75/48/85/569754885.db2.gz FLEJDNAIIQAFEC-GBXYDCMPSA-N 1 1 497.982 4.366 40 0 JIABMO COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000039749004 569811265 /nfs/dbraw/zinc/81/12/65/569811265.db2.gz GMGMBBZGYYSEDJ-UHFFFAOYSA-N 1 1 464.921 4.134 40 0 JIABMO CC(C)(C)c1ccc(OCC(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)c(Br)c1 ZINC000224566781 569948750 /nfs/dbraw/zinc/94/87/50/569948750.db2.gz YOXLIVWWFIZELE-UHFFFAOYSA-N 1 1 475.427 4.274 40 0 JIABMO COc1cccc(-c2noc(CNC(=O)C3CC[NH+](Cc4ccc(Cl)cc4F)CC3)n2)c1 ZINC000225589857 570008068 /nfs/dbraw/zinc/00/80/68/570008068.db2.gz SKIJOEGUBOPCHE-UHFFFAOYSA-N 1 1 458.921 4.066 40 0 JIABMO COc1ccc([C@H]2C[N@@H+](C)[C@@H]3CCN(C(=O)c4ccnc(Cc5ccccc5OC)c4)C[C@@H]32)cc1 ZINC000257201167 570108060 /nfs/dbraw/zinc/10/80/60/570108060.db2.gz AGOYFHVMKUIIOW-ZONZVBGPSA-N 1 1 471.601 4.250 40 0 JIABMO Cc1nccn1Cc1ccccc1C(=O)N1CC[N@H+](C)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257259080 570125955 /nfs/dbraw/zinc/12/59/55/570125955.db2.gz KWTITHZNCBROID-QFIPXVFZSA-N 1 1 453.590 4.035 40 0 JIABMO Cc1[nH+]ccn1Cc1cccc(C(=O)N2[C@@H](Cc3ccc(F)cc3)C[C@H]3NC(=O)CCCC[C@@H]32)c1 ZINC000257284918 570134055 /nfs/dbraw/zinc/13/40/55/570134055.db2.gz PEVUMVJQQCJVAG-NXCFDTQHSA-N 1 1 474.580 4.264 40 0 JIABMO Cc1cc(OC[C@@]2(O)CCC[N@@H+](Cc3ccc(OCCN4CCOCC4)cc3)C2)cc(C)c1Cl ZINC000257289347 570135409 /nfs/dbraw/zinc/13/54/09/570135409.db2.gz PYFXHMKSUZJHTH-HHHXNRCGSA-N 1 1 489.056 4.074 40 0 JIABMO CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CC[NH+](CC(=O)Nc4cc(C)n(C)n4)CC3)CO[C@H]21 ZINC000257302073 570139029 /nfs/dbraw/zinc/13/90/29/570139029.db2.gz SBIAQTGCRFKWPU-GBXCKJPGSA-N 1 1 482.625 4.097 40 0 JIABMO Cc1ccc(Oc2ncccc2C(=O)N2CC[N@H+](C)C[C@@H](Cc3cccc4cccnc43)C2)cn1 ZINC000257313198 570142450 /nfs/dbraw/zinc/14/24/50/570142450.db2.gz URJMIVLZHZLCRK-OAQYLSRUSA-N 1 1 467.573 4.372 40 0 JIABMO Cc1ccc(Oc2ncccc2C(=O)N2CC[N@H+](C)C[C@@H](Cc3cnc4ccccc4c3)C2)cn1 ZINC000257325853 570146301 /nfs/dbraw/zinc/14/63/01/570146301.db2.gz WUSVCIRXQSILGF-JOCHJYFZSA-N 1 1 467.573 4.372 40 0 JIABMO COc1ccc(-c2cnc(N(C)C)nc2[C@@H]2CCCC[N@@H+]2Cc2ccnc(N3CCCC3)n2)cc1 ZINC000257330869 570147833 /nfs/dbraw/zinc/14/78/33/570147833.db2.gz XQJDKCCLRKNNST-DEOSSOPVSA-N 1 1 473.625 4.336 40 0 JIABMO COc1ccc(-c2cnc(N(C)C)nc2[C@@H]2CCCC[N@H+]2Cc2ccnc(N3CCCC3)n2)cc1 ZINC000257330869 570147834 /nfs/dbraw/zinc/14/78/34/570147834.db2.gz XQJDKCCLRKNNST-DEOSSOPVSA-N 1 1 473.625 4.336 40 0 JIABMO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@@H+]2CC(=O)Nc2cc(C)ccc2OC)c1 ZINC000257336269 570149319 /nfs/dbraw/zinc/14/93/19/570149319.db2.gz YNSLDAXGYTWXDK-DPPGTGKWSA-N 1 1 465.594 4.215 40 0 JIABMO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@H+]2CC(=O)Nc2cc(C)ccc2OC)c1 ZINC000257336269 570149320 /nfs/dbraw/zinc/14/93/20/570149320.db2.gz YNSLDAXGYTWXDK-DPPGTGKWSA-N 1 1 465.594 4.215 40 0 JIABMO O=C(C[N@@H+]1CC[C@@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1ccc(Br)cc1 ZINC000257338026 570149889 /nfs/dbraw/zinc/14/98/89/570149889.db2.gz YVMPAOBSWOPAHX-GMAHTHKFSA-N 1 1 459.384 4.228 40 0 JIABMO O=C(C[N@H+]1CC[C@@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1ccc(Br)cc1 ZINC000257338026 570149891 /nfs/dbraw/zinc/14/98/91/570149891.db2.gz YVMPAOBSWOPAHX-GMAHTHKFSA-N 1 1 459.384 4.228 40 0 JIABMO Cc1nc2cc(NC(=O)C[N@H+]3CCC[C@@]4(CN(c5ccc(Cl)cc5)C(=O)O4)CC3)ccc2n1C ZINC000257344047 570151520 /nfs/dbraw/zinc/15/15/20/570151520.db2.gz ZVNRKAXECYRRDL-VWLOTQADSA-N 1 1 481.984 4.355 40 0 JIABMO COc1ccc(NC(=O)C[N@@H+]2CC[C@@]3(O)CCCC[C@@H]3[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000004301806 194387993 /nfs/dbraw/zinc/38/79/93/194387993.db2.gz YTHDCUCOECLFQM-RZFJZAQRSA-N 1 1 454.567 4.019 40 0 JIABMO COc1ccc(NC(=O)C[N@H+]2CC[C@@]3(O)CCCC[C@@H]3[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000004301806 194387995 /nfs/dbraw/zinc/38/79/95/194387995.db2.gz YTHDCUCOECLFQM-RZFJZAQRSA-N 1 1 454.567 4.019 40 0 JIABMO CCC[C@H](c1nnnn1CC(=O)OCC)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499499 521196171 /nfs/dbraw/zinc/19/61/71/521196171.db2.gz FDPXDOFONXNJIV-XMMPIXPASA-N 1 1 494.640 4.371 40 0 JIABMO COc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 ZINC000000878901 553814839 /nfs/dbraw/zinc/81/48/39/553814839.db2.gz ZJLSSEUHSPHOSX-UHFFFAOYSA-N 1 1 494.661 4.075 40 0 JIABMO COc1ccc(Cn2nnnc2C[N@H+](Cc2cc3ccc(C)cc3[nH]c2=O)C2CCCCC2)cc1 ZINC000000926216 553862433 /nfs/dbraw/zinc/86/24/33/553862433.db2.gz HMNXMVOXTNKXCN-UHFFFAOYSA-N 1 1 472.593 4.215 40 0 JIABMO COc1ccc(Cn2nnnc2C[N@@H+](Cc2cc3ccc(C)cc3[nH]c2=O)C2CCCCC2)cc1 ZINC000000926216 553862434 /nfs/dbraw/zinc/86/24/34/553862434.db2.gz HMNXMVOXTNKXCN-UHFFFAOYSA-N 1 1 472.593 4.215 40 0 JIABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](Cc3nnnn3C3CCCC3)C3CCCCC3)cc2c1 ZINC000000927960 553865235 /nfs/dbraw/zinc/86/52/35/553865235.db2.gz MLRSMPVFRZLMMW-UHFFFAOYSA-N 1 1 450.587 4.363 40 0 JIABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](Cc3nnnn3C3CCCC3)C3CCCCC3)cc2c1 ZINC000000927960 553865238 /nfs/dbraw/zinc/86/52/38/553865238.db2.gz MLRSMPVFRZLMMW-UHFFFAOYSA-N 1 1 450.587 4.363 40 0 JIABMO COc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC ZINC000002135307 554061802 /nfs/dbraw/zinc/06/18/02/554061802.db2.gz VNKCHUMFJCPYPJ-FZBZCGEPSA-N 1 1 468.594 4.328 40 0 biogenic,in-vitro JIABMO COc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC ZINC000002135307 554061806 /nfs/dbraw/zinc/06/18/06/554061806.db2.gz VNKCHUMFJCPYPJ-FZBZCGEPSA-N 1 1 468.594 4.328 40 0 biogenic,in-vitro JIABMO Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)[N@@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1C ZINC000006442493 554536778 /nfs/dbraw/zinc/53/67/78/554536778.db2.gz QZYRVUAUHYZOJG-WIOPSUGQSA-N 1 1 490.652 4.446 40 0 JIABMO Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)[N@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1C ZINC000006442493 554536780 /nfs/dbraw/zinc/53/67/80/554536780.db2.gz QZYRVUAUHYZOJG-WIOPSUGQSA-N 1 1 490.652 4.446 40 0 JIABMO CCOC(=O)Cn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013498918 555426038 /nfs/dbraw/zinc/42/60/38/555426038.db2.gz LWQXWMWDEPZIHI-RUZDIDTESA-N 1 1 494.640 4.227 40 0 JIABMO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500105 555436496 /nfs/dbraw/zinc/43/64/96/555436496.db2.gz GGRPZQFCLBJSGP-XZOQPEGZSA-N 1 1 464.614 4.288 40 0 JIABMO Cc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCC3)cc2c1 ZINC000013500635 555442233 /nfs/dbraw/zinc/44/22/33/555442233.db2.gz IAHAHKQNCYDOBU-UPVQGACJSA-N 1 1 464.614 4.144 40 0 JIABMO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013501166 555448168 /nfs/dbraw/zinc/44/81/68/555448168.db2.gz MTRVWGBLCDBVGB-LADGPHEKSA-N 1 1 464.614 4.288 40 0 JIABMO Cc1cc(C)c2[nH]c(=O)c(C[N@H+](CCCO)C3(c4nnnn4C4CCCCC4)CCCC3)cc2c1 ZINC000013501241 555448683 /nfs/dbraw/zinc/44/86/83/555448683.db2.gz VPZINSCFQRJJHR-UHFFFAOYSA-N 1 1 478.641 4.291 40 0 JIABMO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+](CCCO)C3(c4nnnn4C4CCCCC4)CCCC3)cc2c1 ZINC000013501241 555448684 /nfs/dbraw/zinc/44/86/84/555448684.db2.gz 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4.288 40 0 JIABMO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 ZINC000013064524 556261909 /nfs/dbraw/zinc/26/19/09/556261909.db2.gz PABKTHJDIQFNHI-JOCHJYFZSA-N 1 1 492.580 4.069 40 0 JIABMO CC[C@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 ZINC000013064524 556261910 /nfs/dbraw/zinc/26/19/10/556261910.db2.gz PABKTHJDIQFNHI-JOCHJYFZSA-N 1 1 492.580 4.069 40 0 JIABMO Cc1cc(C)c2cc(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1 ZINC000019569250 556355275 /nfs/dbraw/zinc/35/52/75/556355275.db2.gz FOTAJHWXELJSHY-UHFFFAOYSA-N 1 1 466.557 4.040 40 0 JIABMO Cc1cc(C)c2cc(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c2c1 ZINC000019569257 556355365 /nfs/dbraw/zinc/35/53/65/556355365.db2.gz RMGWWROGPKJHGX-UHFFFAOYSA-N 1 1 466.557 4.040 40 0 JIABMO COc1cccc(C[N@H+]2C[C@@H]3[C@H](C2)Oc2cc(-c4ccc(F)cc4F)ccc2C(=O)N3C)c1 ZINC000514290213 560030519 /nfs/dbraw/zinc/03/05/19/560030519.db2.gz VVQHRYNLKLWMGF-NOZRDPDXSA-N 1 1 450.485 4.358 40 0 biogenic,in-vitro 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WISPDOBYJDMUSE-NSOVKSMOSA-N 1 1 465.682 4.181 40 0 JIABMO CCCc1ccc(OCc2ccccc2)c(CN2CC[C@H](O)[C@@H]([N@H+]3CCCN(C)CC3)CC2)c1 ZINC000257323091 570145456 /nfs/dbraw/zinc/14/54/56/570145456.db2.gz WISPDOBYJDMUSE-NSOVKSMOSA-N 1 1 465.682 4.181 40 0 JIABMO CNC(=O)c1cccc([C@H]2C[N@@H+](Cc3cccc(-c4ccccc4OC)c3)CCN2C(C)=O)c1 ZINC000257325347 570146088 /nfs/dbraw/zinc/14/60/88/570146088.db2.gz WSOPCVQTDUFOPG-AREMUKBSSA-N 1 1 457.574 4.127 40 0 JIABMO O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)N1CCC[C@@H]1c1nnc(Cc2ccc(F)cc2)[nH]1 ZINC000257329135 570147250 /nfs/dbraw/zinc/14/72/50/570147250.db2.gz XIQGSCZSFUJLSC-XMMPIXPASA-N 1 1 477.584 4.377 40 0 JIABMO O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)N1CCC[C@@H]1c1n[nH]c(Cc2ccc(F)cc2)n1 ZINC000257329135 570147251 /nfs/dbraw/zinc/14/72/51/570147251.db2.gz XIQGSCZSFUJLSC-XMMPIXPASA-N 1 1 477.584 4.377 40 0 JIABMO CC(=O)N1CC[N@@H+](Cc2cccc(Oc3ncccn3)c2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257333228 570148525 /nfs/dbraw/zinc/14/85/25/570148525.db2.gz YASVONYABNSKOO-QHCPKHFHSA-N 1 1 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COc1cccc(CN2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@H+]3C)CC2)c1OC ZINC000057774424 195359797 /nfs/dbraw/zinc/35/97/97/195359797.db2.gz UBNJDIBVFZKRNR-NFBKMPQASA-N 1 1 455.574 4.014 40 0 JIABMO CC[C@@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000008624848 523129991 /nfs/dbraw/zinc/12/99/91/523129991.db2.gz JDCGBNCPEVJAOY-DEOSSOPVSA-N 1 1 476.581 4.451 40 0 JIABMO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCCCCC3)cc2c1 ZINC000006198074 524058234 /nfs/dbraw/zinc/05/82/34/524058234.db2.gz YBBSXDRUVXYULH-DEOSSOPVSA-N 1 1 460.557 4.230 40 0 JIABMO C[C@@H](NC(=O)C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000044857130 525069152 /nfs/dbraw/zinc/06/91/52/525069152.db2.gz QIINRQNVUHJIHG-OAHLLOKOSA-N 1 1 469.434 4.486 40 0 JIABMO C[C@@H]1C[C@H](C)C[N@H+](CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)C1 ZINC000020038785 525383600 /nfs/dbraw/zinc/38/36/00/525383600.db2.gz WPKNXPDWRKHDBL-HDICACEKSA-N 1 1 464.031 4.239 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 ZINC000044902785 527373949 /nfs/dbraw/zinc/37/39/49/527373949.db2.gz LUVPGZJDNZBVAG-UHFFFAOYSA-N 1 1 488.613 4.385 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 ZINC000020452283 527384568 /nfs/dbraw/zinc/38/45/68/527384568.db2.gz FESOLIKFSHCIBT-UHFFFAOYSA-N 1 1 474.586 4.001 40 0 JIABMO Cc1cccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)c1 ZINC000000884882 553823294 /nfs/dbraw/zinc/82/32/94/553823294.db2.gz IKHNRAPNROFZNC-UHFFFAOYSA-N 1 1 478.662 4.375 40 0 JIABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](Cc3nnnn3CCc3ccccc3)C3CCCCC3)cc2c1 ZINC000013494301 555403752 /nfs/dbraw/zinc/40/37/52/555403752.db2.gz NZMGGYRGFLJXJQ-UHFFFAOYSA-N 1 1 486.620 4.491 40 0 JIABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](Cc3nnnn3CCc3ccccc3)C3CCCCC3)cc2c1 ZINC000013494301 555403757 /nfs/dbraw/zinc/40/37/57/555403757.db2.gz NZMGGYRGFLJXJQ-UHFFFAOYSA-N 1 1 486.620 4.491 40 0 JIABMO COc1ccc2cc(C[N@@H+]([C@@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498711 555423748 /nfs/dbraw/zinc/42/37/48/555423748.db2.gz CJSCTNJQGOFGRJ-JOCHJYFZSA-N 1 1 452.603 4.420 40 0 JIABMO CCC[C@H](c1nnnn1CC(=O)OCC)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499593 555433464 /nfs/dbraw/zinc/43/34/64/555433464.db2.gz HVWNLGOGOYKKRL-XMMPIXPASA-N 1 1 494.640 4.371 40 0 JIABMO CCC[C@@H](c1nnnn1CC(=O)OCC)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500166 555437204 /nfs/dbraw/zinc/43/72/04/555437204.db2.gz YQPZRSBRPGZCGP-QHCPKHFHSA-N 1 1 480.613 4.062 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1 ZINC000020107791 555642266 /nfs/dbraw/zinc/64/22/66/555642266.db2.gz SFBALZQMUSNICA-UHFFFAOYSA-N 1 1 488.613 4.385 40 0 JIABMO CC1=C(C(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@@H](c2ccc(O)cc2)n2c3ccccc3nc2N1 ZINC000022716320 555947749 /nfs/dbraw/zinc/94/77/49/555947749.db2.gz DNEAOHXFRQAQMU-HHHXNRCGSA-N 1 1 479.584 4.375 40 0 JIABMO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN2CCCCC2)on1)N1CCC(Cc2ccccc2)CC1 ZINC000012482495 555985818 /nfs/dbraw/zinc/98/58/18/555985818.db2.gz BJCBBAKYWZMREY-UIOOFZCWSA-N 1 1 478.681 4.300 40 0 biogenic,in-vitro JIABMO Cc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1 ZINC000019222108 556335620 /nfs/dbraw/zinc/33/56/20/556335620.db2.gz IEZKABRDLLYASC-UHFFFAOYSA-N 1 1 468.985 4.246 40 0 JIABMO O=C(COc1ccc2ccccc2c1Br)NCc1ccc(C[NH+]2CCOCC2)cc1 ZINC000029777328 556357185 /nfs/dbraw/zinc/35/71/85/556357185.db2.gz WHVBHYYNSKYMLE-UHFFFAOYSA-N 1 1 469.379 4.130 40 0 JIABMO CCOc1ccccc1C(=O)[C@H]1[C@@H]2CCC[N@H+]2[C@]2(c3ccccc3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000061958050 569609550 /nfs/dbraw/zinc/60/95/50/569609550.db2.gz NXEUHYNOOZVOSO-OOWRYOQSSA-N 1 1 493.563 4.100 40 0 JIABMO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000033937037 569638478 /nfs/dbraw/zinc/63/84/78/569638478.db2.gz GOWTZPZJFOBFOU-ISKFKSNPSA-N 1 1 464.614 4.206 40 0 JIABMO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000033937037 569638479 /nfs/dbraw/zinc/63/84/79/569638479.db2.gz GOWTZPZJFOBFOU-ISKFKSNPSA-N 1 1 464.614 4.206 40 0 JIABMO COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 ZINC000225584539 570007632 /nfs/dbraw/zinc/00/76/32/570007632.db2.gz ZOTMIKFGWIPZCH-UHFFFAOYSA-N 1 1 464.921 4.134 40 0 JIABMO CC(C)C[C@@H](C(=O)N1CCCC2=C[C@H]3C[C@H](C[N@H+]4CCCC[C@@H]34)[C@@H]21)N1Cc2ccccc2C1=O ZINC000257198497 570107256 /nfs/dbraw/zinc/10/72/56/570107256.db2.gz AQAZCFGOAGWBNN-HEMJVKPTSA-N 1 1 461.650 4.479 40 0 JIABMO C[NH+](C)Cc1cn(CCC(=O)N2CCC[C@@H]2c2nnc(Cc3ccc(F)cc3)[nH]2)c2ccccc12 ZINC000257204648 570109300 /nfs/dbraw/zinc/10/93/00/570109300.db2.gz AVSOCZIWEDJEGQ-XMMPIXPASA-N 1 1 474.584 4.305 40 0 JIABMO C[NH+](C)Cc1cn(CCC(=O)N2CCC[C@@H]2c2n[nH]c(Cc3ccc(F)cc3)n2)c2ccccc12 ZINC000257204648 570109301 /nfs/dbraw/zinc/10/93/01/570109301.db2.gz AVSOCZIWEDJEGQ-XMMPIXPASA-N 1 1 474.584 4.305 40 0 JIABMO COc1ccccc1N1CCC(O)(C[N@H+]2[C@H](c3ccc(F)cc3)C[C@]3(C)NC(=O)CCCC[C@H]23)CC1 ZINC000257208687 570110592 /nfs/dbraw/zinc/11/05/92/570110592.db2.gz BNFPGXZNVALOSB-MPYJOUPCSA-N 1 1 495.639 4.430 40 0 JIABMO Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCC[N@H+](Cc3ccc(F)cn3)C2)ccc1Cl ZINC000257212279 570111730 /nfs/dbraw/zinc/11/17/30/570111730.db2.gz CCQFWCXOUSJKPG-RUZDIDTESA-N 1 1 475.992 4.093 40 0 JIABMO Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCC[N@@H+](Cc3ccc(F)cn3)C2)ccc1Cl ZINC000257212279 570111732 /nfs/dbraw/zinc/11/17/32/570111732.db2.gz CCQFWCXOUSJKPG-RUZDIDTESA-N 1 1 475.992 4.093 40 0 JIABMO CC[C@H](C(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N2CC[NH+](C)CC2)C1)c1ccccc1 ZINC000257244281 570121360 /nfs/dbraw/zinc/12/13/60/570121360.db2.gz IKQZVXAKOFSGON-LITSAYRRSA-N 1 1 477.649 4.032 40 0 JIABMO COc1cc(C[N@H+]2CCC[C@H](c3cc(C(=O)NC4CCCCC4)on3)C2)cc(OC)c1OC ZINC000257254854 570124610 /nfs/dbraw/zinc/12/46/10/570124610.db2.gz KEXYTIJEWAZHKL-SFHVURJKSA-N 1 1 457.571 4.143 40 0 JIABMO CNC(=O)c1cccc([C@@H]2C[N@@H+](Cc3ccccc3-c3ccccc3OC)CCN2C(C)=O)c1 ZINC000257287091 570134801 /nfs/dbraw/zinc/13/48/01/570134801.db2.gz POMKPCDEJOUCFW-SANMLTNESA-N 1 1 457.574 4.127 40 0 JIABMO CCc1[nH+]ccn1CC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)CC1 ZINC000257291423 570135938 /nfs/dbraw/zinc/13/59/38/570135938.db2.gz QGWXALXGZSYISU-UHFFFAOYSA-N 1 1 487.044 4.189 40 0 JIABMO Cc1cncc(C[N@@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c1 ZINC000257300197 570138433 /nfs/dbraw/zinc/13/84/33/570138433.db2.gz RTIIDXPUWJSOLN-HHHXNRCGSA-N 1 1 485.072 4.177 40 0 JIABMO COc1ccccc1Oc1cncc([C@H]2CCC[N@H+](Cc3ccnc(N4CCCCC4)n3)C2)n1 ZINC000257306825 570140396 /nfs/dbraw/zinc/14/03/96/570140396.db2.gz SWCVYJBKOOIOFP-FQEVSTJZSA-N 1 1 460.582 4.437 40 0 JIABMO COc1ccccc1Oc1cncc([C@H]2CCC[N@@H+](Cc3ccnc(N4CCCCC4)n3)C2)n1 ZINC000257306825 570140397 /nfs/dbraw/zinc/14/03/97/570140397.db2.gz SWCVYJBKOOIOFP-FQEVSTJZSA-N 1 1 460.582 4.437 40 0 JIABMO CNC(=O)c1cccc([C@@H]2C[N@H+](Cc3ccccc3OCc3ccccc3)CCN2C(C)=O)c1 ZINC000257323680 570145620 /nfs/dbraw/zinc/14/56/20/570145620.db2.gz WLKSNUUYLSGCPS-SANMLTNESA-N 1 1 457.574 4.031 40 0 JIABMO CNC(=O)c1cccc([C@@H]2C[N@@H+](Cc3ccccc3OCc3ccccc3)CCN2C(C)=O)c1 ZINC000257323680 570145621 /nfs/dbraw/zinc/14/56/21/570145621.db2.gz WLKSNUUYLSGCPS-SANMLTNESA-N 1 1 457.574 4.031 40 0 JIABMO Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CCC[N@H+](Cc3ccc(F)cn3)C2)ccc1Cl ZINC000257325783 570146314 /nfs/dbraw/zinc/14/63/14/570146314.db2.gz WUKYKMCHGXTUMD-AREMUKBSSA-N 1 1 489.035 4.008 40 0 JIABMO Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CCC[N@@H+](Cc3ccc(F)cn3)C2)ccc1Cl ZINC000257325783 570146315 /nfs/dbraw/zinc/14/63/15/570146315.db2.gz WUKYKMCHGXTUMD-AREMUKBSSA-N 1 1 489.035 4.008 40 0 JIABMO CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2ccc3ccccc3c2)[C@H](O)[C@H]1[NH+]1CCC(F)(F)CC1 ZINC000257328633 570147031 /nfs/dbraw/zinc/14/70/31/570147031.db2.gz XGMQLBFTYKHUTE-CZYKHXBRSA-N 1 1 462.537 4.345 40 0 JIABMO COCCN1C(=O)CO[C@H]2CC[N@H+](Cc3cc(C(C)(C)C)ccc3OCc3ccccc3)CC[C@@H]21 ZINC000257336419 570149455 /nfs/dbraw/zinc/14/94/55/570149455.db2.gz YOHVNSKGHRAYCD-BDYUSTAISA-N 1 1 480.649 4.401 40 0 JIABMO Cc1nc2cc(NC(=O)C[N@H+]3CCC[C@]4(CN(c5ccc(Cl)cc5)C(=O)O4)CC3)ccc2n1C ZINC000257344046 570151511 /nfs/dbraw/zinc/15/15/11/570151511.db2.gz ZVNRKAXECYRRDL-RUZDIDTESA-N 1 1 481.984 4.355 40 0 JIABMO CC[NH+]1CCN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000408544620 570192556 /nfs/dbraw/zinc/19/25/56/570192556.db2.gz IBHGRDOEJKBKGT-UHFFFAOYSA-N 1 1 493.629 4.147 40 0 JIABMO COc1ccc2[nH]c(=O)c(C[N@H+](Cc3nnnn3Cc3ccc(F)cc3)C3CCCCC3)cc2c1 ZINC000001372985 194107010 /nfs/dbraw/zinc/10/70/10/194107010.db2.gz MAGFVADEPMRXNX-UHFFFAOYSA-N 1 1 476.556 4.046 40 0 JIABMO COc1ccc2[nH]c(=O)c(C[N@@H+](Cc3nnnn3Cc3ccc(F)cc3)C3CCCCC3)cc2c1 ZINC000001372985 194107012 /nfs/dbraw/zinc/10/70/12/194107012.db2.gz MAGFVADEPMRXNX-UHFFFAOYSA-N 1 1 476.556 4.046 40 0 JIABMO CCOC(=O)c1ccc(NC(=O)NC2CC[NH+](CC(=O)Nc3cccc4ccccc43)CC2)cc1 ZINC000012644484 195073197 /nfs/dbraw/zinc/07/31/97/195073197.db2.gz ZKUZUIOVOKHQLK-UHFFFAOYSA-N 1 1 474.561 4.241 40 0 JIABMO Cc1ccc([C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[nH]c(NCCc3ccncc3)n2)o1 ZINC000057773523 195359802 /nfs/dbraw/zinc/35/98/02/195359802.db2.gz HTMLXKKCONTASJ-GOTSBHOMSA-N 1 1 455.562 4.104 40 0 JIABMO Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)[N@@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 ZINC000006301675 524350939 /nfs/dbraw/zinc/35/09/39/524350939.db2.gz YRTLSKOISLUHMT-OFVILXPXSA-N 1 1 490.652 4.446 40 0 JIABMO Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)[N@H+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 ZINC000006301675 524350944 /nfs/dbraw/zinc/35/09/44/524350944.db2.gz YRTLSKOISLUHMT-OFVILXPXSA-N 1 1 490.652 4.446 40 0 JIABMO C[C@H](C(=O)N1CC[NH+](C)CC1)[C@H]1CC[C@@]2(C)Cc3sc(-c4ccsc4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000020504536 525979571 /nfs/dbraw/zinc/97/95/71/525979571.db2.gz LDJKVVLRRCECGC-YMHIOETBSA-N 1 1 473.708 4.335 40 0 biogenic,in-vitro JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000022430277 527370950 /nfs/dbraw/zinc/37/09/50/527370950.db2.gz ILCDTBKWFMSTHP-UHFFFAOYSA-N 1 1 488.613 4.309 40 0 JIABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1 ZINC000044949242 527371822 /nfs/dbraw/zinc/37/18/22/527371822.db2.gz NEYSOXANTVIERM-UHFFFAOYSA-N 1 1 460.559 4.220 40 0 JIABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 ZINC000022428478 527384735 /nfs/dbraw/zinc/38/47/35/527384735.db2.gz HFIHPWGBVJSWDS-UHFFFAOYSA-N 1 1 495.004 4.346 40 0 JIABMO Cc1cccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3cccc(C)c3[nH]c2=O)c1 ZINC000000884879 553823302 /nfs/dbraw/zinc/82/33/02/553823302.db2.gz NHZFUHBOHWBJHW-UHFFFAOYSA-N 1 1 464.635 4.066 40 0 JIABMO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013501197 555448374 /nfs/dbraw/zinc/44/83/74/555448374.db2.gz XLUPRGAQGUODCC-NRFANRHFSA-N 1 1 464.570 4.254 40 0 JIABMO CC[C@@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013501197 555448376 /nfs/dbraw/zinc/44/83/76/555448376.db2.gz XLUPRGAQGUODCC-NRFANRHFSA-N 1 1 464.570 4.254 40 0 JIABMO CC[C@@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013501215 555448653 /nfs/dbraw/zinc/44/86/53/555448653.db2.gz NAXPQMWDYUREQR-QFIPXVFZSA-N 1 1 490.564 4.171 40 0 JIABMO CCOc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=O)Nc3cccc(Cl)c3)cc2c1 ZINC000020109225 555644966 /nfs/dbraw/zinc/64/49/66/555644966.db2.gz SZQZXLQQNLGANL-UHFFFAOYSA-N 1 1 499.011 4.337 40 0 JIABMO COc1ccc(NC(=O)c2ccc(C[NH+]3CCN(c4ccccc4OC)CC3)cc2)c(OC)c1 ZINC000020241880 555737646 /nfs/dbraw/zinc/73/76/46/555737646.db2.gz GYMJTSWHRSMYCX-UHFFFAOYSA-N 1 1 461.562 4.287 40 0 JIABMO O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000020242011 555738299 /nfs/dbraw/zinc/73/82/99/555738299.db2.gz STJYCMAECUFWPQ-RUZDIDTESA-N 1 1 469.585 4.406 40 0 JIABMO COc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)cc1 ZINC000014277120 555785040 /nfs/dbraw/zinc/78/50/40/555785040.db2.gz LAHQXMGQBKUHRL-UHFFFAOYSA-N 1 1 478.593 4.283 40 0 JIABMO Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000014277152 555785098 /nfs/dbraw/zinc/78/50/98/555785098.db2.gz ACENBNQKVFBYOP-UHFFFAOYSA-N 1 1 492.620 4.348 40 0 JIABMO O[C@@H](COc1ccccc1Br)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000026780724 556262580 /nfs/dbraw/zinc/26/25/80/556262580.db2.gz UYQLEQJYLCYTMV-QGZVFWFLSA-N 1 1 459.306 4.030 40 0 JIABMO Cc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1C ZINC000019823487 556393856 /nfs/dbraw/zinc/39/38/56/556393856.db2.gz MMBUTBLCXMWRRV-JOCHJYFZSA-N 1 1 492.689 4.305 40 0 JIABMO COc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC ZINC000103373211 560051396 /nfs/dbraw/zinc/05/13/96/560051396.db2.gz VNKCHUMFJCPYPJ-RMXYQJDTSA-N 1 1 468.594 4.328 40 0 biogenic,in-vitro JIABMO COc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC ZINC000103373211 560051398 /nfs/dbraw/zinc/05/13/98/560051398.db2.gz VNKCHUMFJCPYPJ-RMXYQJDTSA-N 1 1 468.594 4.328 40 0 biogenic,in-vitro JIABMO COc1ccc2cc(C[N@@H+]([C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000033937240 569638587 /nfs/dbraw/zinc/63/85/87/569638587.db2.gz AATGKHJOJIFPHB-NOZRDPDXSA-N 1 1 494.640 4.234 40 0 JIABMO CCOc1ccc(C[N@@H+]2CC[C@@]3(C2)c2ccccc2S(=O)(=O)N3Cc2csc(C)n2)cc1 ZINC000096143209 569736568 /nfs/dbraw/zinc/73/65/68/569736568.db2.gz VSBGTMIXCNQPHD-XMMPIXPASA-N 1 1 469.632 4.156 40 0 JIABMO CCOc1ccc(C[N@H+]2CC[C@@]3(C2)c2ccccc2S(=O)(=O)N3Cc2csc(C)n2)cc1 ZINC000096143209 569736569 /nfs/dbraw/zinc/73/65/69/569736569.db2.gz VSBGTMIXCNQPHD-XMMPIXPASA-N 1 1 469.632 4.156 40 0 JIABMO COc1ccc(C[N@@H+](CCCO)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@H](C)C4=C[C@H]32)cc1OC ZINC000036499332 569776361 /nfs/dbraw/zinc/77/63/61/569776361.db2.gz DFILFLBFZIMCIO-BHSMHFIRSA-N 1 1 457.611 4.202 40 0 JIABMO O=C(NCc1cccc(CN2CCOCC2)c1)C1CC[NH+](Cc2c(Cl)cccc2Cl)CC1 ZINC000038831359 569808553 /nfs/dbraw/zinc/80/85/53/569808553.db2.gz KXKXAJXSFCYQAO-UHFFFAOYSA-N 1 1 476.448 4.354 40 0 JIABMO O=C(NCc1ccc(CN2CCOCC2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1 ZINC000038831323 569808628 /nfs/dbraw/zinc/80/86/28/569808628.db2.gz TZTVFZUHYOJSJP-UHFFFAOYSA-N 1 1 476.448 4.354 40 0 JIABMO COc1ccc(-c2noc(CN(C)C(=O)C3CC[NH+](Cc4ccc(Cl)cc4F)CC3)n2)cc1 ZINC000225590220 570008140 /nfs/dbraw/zinc/00/81/40/570008140.db2.gz YOBUWYRJTFECRK-UHFFFAOYSA-N 1 1 472.948 4.408 40 0 JIABMO C[C@H]1CCC[N@@H+](CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)C1 ZINC000225793515 570021958 /nfs/dbraw/zinc/02/19/58/570021958.db2.gz QAHKCQMSZVUHBH-KRWDZBQOSA-N 1 1 494.082 4.165 40 0 JIABMO C[N@H+]1CCC[C@H]1C(=O)NC[C@]1(c2ccccc2)CC[C@@H]2[C@@H](O)C[C@@H](c3ccccc3)O[C@H]2CC1 ZINC000257210097 570111076 /nfs/dbraw/zinc/11/10/76/570111076.db2.gz BTDOTAFAEQNIHR-MQBBCOJQSA-N 1 1 462.634 4.216 40 0 JIABMO Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCC[NH+]4CCOCC4)CCOCC3)c2)c1 ZINC000257210565 570111300 /nfs/dbraw/zinc/11/13/00/570111300.db2.gz BVEDLKQYCHSOOT-UHFFFAOYSA-N 1 1 450.623 4.148 40 0 JIABMO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@@H+]2CC(=O)NCc2ccccc2Cl)c1 ZINC000257218506 570113726 /nfs/dbraw/zinc/11/37/26/570113726.db2.gz DDJIOSROOZHMBV-FXSPECFOSA-N 1 1 470.013 4.229 40 0 JIABMO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@H+]2CC(=O)NCc2ccccc2Cl)c1 ZINC000257218506 570113727 /nfs/dbraw/zinc/11/37/27/570113727.db2.gz DDJIOSROOZHMBV-FXSPECFOSA-N 1 1 470.013 4.229 40 0 JIABMO CC(=O)N[C@]12CN(C(=O)C3(c4ccccc4F)CCCC3)[C@H](c3ccccc3)[C@H]1CC[N@H+](C)C2 ZINC000257221580 570114628 /nfs/dbraw/zinc/11/46/28/570114628.db2.gz DPRYHOSBHXZPSX-RGODFAACSA-N 1 1 463.597 4.048 40 0 JIABMO Cc1[nH+]ccn1Cc1cccc(C(=O)N2CCC[C@]3(CN(CCc4ccccc4)C(=O)O3)CC2)c1 ZINC000257234155 570118334 /nfs/dbraw/zinc/11/83/34/570118334.db2.gz GSKOFDZPRNNTTE-MUUNZHRXSA-N 1 1 472.589 4.300 40 0 JIABMO COc1cc(C[N@H+]2CCC[C@@H](c3cc(C(=O)NC4CCCCC4)on3)C2)cc(OC)c1OC ZINC000257254853 570124647 /nfs/dbraw/zinc/12/46/47/570124647.db2.gz KEXYTIJEWAZHKL-GOSISDBHSA-N 1 1 457.571 4.143 40 0 JIABMO C[N@H+]1CC[C@@H](n2cc(C(=O)N3CCC(c4nccnc4Oc4cccc(Cl)c4)CC3)cn2)C1 ZINC000257262094 570127032 /nfs/dbraw/zinc/12/70/32/570127032.db2.gz LKABDOPVAMSZDQ-HXUWFJFHSA-N 1 1 466.973 4.015 40 0 JIABMO C[NH+](C)CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3C[N@@H+](Cc4ccccc4C(=O)[O-])CC[C@@H]3O[C@H]21 ZINC000257274097 570130928 /nfs/dbraw/zinc/13/09/28/570130928.db2.gz NJNSNEKNFONTGN-OAFYVUHTSA-N 1 1 494.632 4.465 40 0 JIABMO COc1ccc(C)c(NC(=O)C[NH+]2CCC(c3cc(Nc4ccc(F)cn4)nc(C)n3)CC2)c1 ZINC000257274829 570131014 /nfs/dbraw/zinc/13/10/14/570131014.db2.gz NMUUWTBIFOQNDP-UHFFFAOYSA-N 1 1 464.545 4.198 40 0 JIABMO CC(=O)Nc1cc(NC(=O)C[N@H+]2CCC[C@@]3(CN(c4ccc(Cl)cc4)C(=O)O3)CC2)ccc1C ZINC000257290397 570135685 /nfs/dbraw/zinc/13/56/85/570135685.db2.gz QCUWJEFIAKZRCF-VWLOTQADSA-N 1 1 484.984 4.427 40 0 JIABMO C[NH+](C)CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3C[N@@H+](Cc4ccc(C(=O)[O-])cc4)CC[C@H]3O[C@@H]21 ZINC000257322589 570145267 /nfs/dbraw/zinc/14/52/67/570145267.db2.gz WGPOVVMSFNICHC-APJZGJRSSA-N 1 1 494.632 4.465 40 0 JIABMO