smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(/C=C2/SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1OCC ZINC000012412106 520850661 /nfs/dbraw/zinc/85/06/61/520850661.db2.gz YTFSTYNVWFBUTK-HAVVHWLPSA-N 1 2 451.592 4.272 50 10 JICALO CCOc1ccc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1OCC ZINC000016728856 520852929 /nfs/dbraw/zinc/85/29/29/520852929.db2.gz YTFSTYNVWFBUTK-QJOMJCCJSA-N 1 2 451.592 4.272 50 10 JICALO Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)c(C)c1 ZINC000022666269 555942212 /nfs/dbraw/zinc/94/22/12/555942212.db2.gz VFZMHOMBVMGZRY-MHZLTWQESA-N 1 2 492.689 4.211 50 10 JICALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cc(F)cc(F)c3)ccc21 ZINC000015962024 556093095 /nfs/dbraw/zinc/09/30/95/556093095.db2.gz XEDZGHNWQGOKNU-UHFFFAOYSA-N 1 2 474.621 4.269 50 10 JICALO O=C(Nc1ccccn1)c1cc2ccccc2c(C[NH+]2CCN(C(=O)c3cccs3)CC2)c1O ZINC000025685716 556229554 /nfs/dbraw/zinc/22/95/54/556229554.db2.gz OTRCWEHCVHMLAY-UHFFFAOYSA-N 1 2 472.570 4.212 50 10 JICALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=O)Nc3ccc(C)c(C)c3)ccc21 ZINC000020730889 195210060 /nfs/dbraw/zinc/21/00/60/195210060.db2.gz KNMQFXAXXXFFGC-UHFFFAOYSA-N 1 2 450.627 4.442 50 10 JICALO CCOc1cccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)C(=O)NC2=S)c1 ZINC000016693236 521381848 /nfs/dbraw/zinc/38/18/48/521381848.db2.gz QMFUTZQADJFLAD-IWIPYMOSSA-N 1 2 488.613 4.390 50 10 JICALO Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000009311841 555088361 /nfs/dbraw/zinc/08/83/61/555088361.db2.gz BRMCNORMCKXITJ-LICLKQGHSA-N 1 2 455.301 4.462 50 10 JICALO CCc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000022666278 555942219 /nfs/dbraw/zinc/94/22/19/555942219.db2.gz VWMYSEHUJDZYDJ-NDEPHWFRSA-N 1 2 492.689 4.157 50 10 JICALO CCOc1ccc([C@@H](C2Sc3nc(CC)nn3C2=O)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000022854996 555962494 /nfs/dbraw/zinc/96/24/94/555962494.db2.gz RUWNCTYCIPVACT-QHCPKHFHSA-N 1 2 493.633 4.378 50 10 JICALO COc1ccc(N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3cccs3)CC2)cc1 ZINC000012542501 556017767 /nfs/dbraw/zinc/01/77/67/556017767.db2.gz UYXUDZIYQNUYDI-XMMPIXPASA-N 1 2 453.633 4.115 50 10 JICALO COc1ccc(N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3cccs3)CC2)cc1 ZINC000012542501 556017768 /nfs/dbraw/zinc/01/77/68/556017768.db2.gz UYXUDZIYQNUYDI-XMMPIXPASA-N 1 2 453.633 4.115 50 10 JICALO CCOc1cccc([C@H](c2ccccc2)[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1O ZINC000032801341 556496720 /nfs/dbraw/zinc/49/67/20/556496720.db2.gz JSMURXJBTIUWNM-DEOSSOPVSA-N 1 2 470.566 4.026 50 10 JICALO CCCCN1CCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cccc(OC)c3)ccc21 ZINC000020731866 195210887 /nfs/dbraw/zinc/21/08/87/195210887.db2.gz BXQWILYXOJFKJT-UHFFFAOYSA-N 1 2 482.694 4.389 50 10 JICALO C[N@@H+](Cc1ccc(N2CCCCC2)cc1)Cn1nc(-c2cccs2)n(CCC(N)=O)c1=S ZINC000012537058 556010081 /nfs/dbraw/zinc/01/00/81/556010081.db2.gz MHRSKFUMKCWNEW-UHFFFAOYSA-N 1 2 470.668 4.098 50 10 JICALO C[N@H+](Cc1ccc(N2CCCCC2)cc1)Cn1nc(-c2cccs2)n(CCC(N)=O)c1=S ZINC000012537058 556010083 /nfs/dbraw/zinc/01/00/83/556010083.db2.gz MHRSKFUMKCWNEW-UHFFFAOYSA-N 1 2 470.668 4.098 50 10 JICALO COc1ccc(N2CCN(C(=O)c3cc(C)n(-c4ccc(N5CCCCC5)[nH+]c4)c3C)CC2)cc1 ZINC000032944436 556558111 /nfs/dbraw/zinc/55/81/11/556558111.db2.gz YKGKYWZWMGQGPX-UHFFFAOYSA-N 1 2 473.621 4.450 50 10 JICALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C3(c4ccc(F)cc4)CC3)c3ccco3)CC2)cc1 ZINC000049486515 569848098 /nfs/dbraw/zinc/84/80/98/569848098.db2.gz PAMRIPFCEIMHGE-XMMPIXPASA-N 1 2 463.553 4.139 50 10 JICALO COc1ccc2ccc(O)c(C[NH+]3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)c2c1 ZINC000016345011 525649061 /nfs/dbraw/zinc/64/90/61/525649061.db2.gz STRQAVICCWMISL-UHFFFAOYSA-N 1 2 480.508 4.079 50 10 JICALO O=C(C[NH+]1CCN(c2ccc(OCc3ccccc3)cc2)CC1)Nc1cccc2nsnc21 ZINC000013324560 555376332 /nfs/dbraw/zinc/37/63/32/555376332.db2.gz YKUUIKQMBRXBEP-UHFFFAOYSA-N 1 2 459.575 4.031 50 10 JICALO CCOc1cc2c(cc1OCC)C[N@H+](Cc1c(O)c(C(=O)N3CCOCC3)cc3ccccc31)CC2 ZINC000023853431 556092693 /nfs/dbraw/zinc/09/26/93/556092693.db2.gz FYBVQJLEGGUTHS-UHFFFAOYSA-N 1 2 490.600 4.374 50 10 JICALO CCOc1cc2c(cc1OCC)C[N@@H+](Cc1c(O)c(C(=O)N3CCOCC3)cc3ccccc31)CC2 ZINC000023853431 556092694 /nfs/dbraw/zinc/09/26/94/556092694.db2.gz FYBVQJLEGGUTHS-UHFFFAOYSA-N 1 2 490.600 4.374 50 10 JICALO Cc1cccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000017135490 556221719 /nfs/dbraw/zinc/22/17/19/556221719.db2.gz SLYFFNWXRHDYTP-HHHXNRCGSA-N 1 2 496.652 4.042 50 10 JICALO Cc1cc(N2CCN(c3ncccn3)CC2)[nH+]c2ccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)cc12 ZINC000003650122 194349442 /nfs/dbraw/zinc/34/94/42/194349442.db2.gz IPNOFLLFRZWSJC-XBXARRHUSA-N 1 2 494.555 4.040 50 10 JICALO Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCOCC1 ZINC000022733287 526848333 /nfs/dbraw/zinc/84/83/33/526848333.db2.gz MHVSTNBRQKRPSG-HSZRJFAPSA-N 1 2 480.996 4.099 50 10 JICALO O=C(CSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000024601414 527068213 /nfs/dbraw/zinc/06/82/13/527068213.db2.gz RXXRSHIQPSYMHL-DEOSSOPVSA-N 1 2 476.646 4.166 50 10 JICALO CCCCCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000020029044 555604530 /nfs/dbraw/zinc/60/45/30/555604530.db2.gz UOYMIZYGTZRLEC-RUZDIDTESA-N 1 2 465.594 4.108 50 10 JICALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3cccc(Cl)c3)c3cccnc3)CC2)cc1 ZINC000056896148 563206194 /nfs/dbraw/zinc/20/61/94/563206194.db2.gz ZPVWRXFBRZSFAZ-DEOSSOPVSA-N 1 2 450.970 4.037 50 10 JICALO COc1ccc(N2CC[NH+]([C@H](CNS(=O)(=O)c3c(C)cc(C)cc3C)c3ccco3)CC2)cc1 ZINC000056946366 563206397 /nfs/dbraw/zinc/20/63/97/563206397.db2.gz LVJPFWSEGMGTSB-XMMPIXPASA-N 1 2 483.634 4.055 50 10 JICALO COc1ccc(C(=O)c2coc3ccc(O)c(C[NH+]4CCN(C(=O)c5ccccc5)CC4)c23)cc1 ZINC000218465740 569883381 /nfs/dbraw/zinc/88/33/81/569883381.db2.gz VPPHUBBBIIVVQZ-UHFFFAOYSA-N 1 2 470.525 4.336 50 10 JICALO COc1ccc(N2CC[NH+](CC(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)CC2)cc1 ZINC000012610043 195053934 /nfs/dbraw/zinc/05/39/34/195053934.db2.gz XOOQVBBPZCGIEJ-DEOSSOPVSA-N 1 2 478.980 4.442 50 10 JICALO CCOc1ccc(NC(=O)N(CC[NH+]2CCOCC2)Cc2ccc3c(c2)CCCN3CC)cc1 ZINC000020731579 195210580 /nfs/dbraw/zinc/21/05/80/195210580.db2.gz TZJIPJWKVRVWBR-UHFFFAOYSA-N 1 2 466.626 4.224 50 10 JICALO COc1ccc(N2CC[NH+](CCNC(=O)c3cc4c(s3)-c3cc(C)sc3CC4)CC2)cc1 ZINC000021043673 195271346 /nfs/dbraw/zinc/27/13/46/195271346.db2.gz NNHIEILUEJKVSM-UHFFFAOYSA-N 1 2 467.660 4.444 50 10 JICALO C[N@H+](Cc1ccccc1)Cc1cc(I)cc(I)c1O ZINC000016662923 523348051 /nfs/dbraw/zinc/34/80/51/523348051.db2.gz IJVWXECUPWJGMU-UHFFFAOYSA-N 1 2 479.099 4.233 50 10 JICALO C[N@@H+](Cc1ccccc1)Cc1cc(I)cc(I)c1O ZINC000016662923 523348055 /nfs/dbraw/zinc/34/80/55/523348055.db2.gz IJVWXECUPWJGMU-UHFFFAOYSA-N 1 2 479.099 4.233 50 10 JICALO COc1ccc(N2N=C(c3ccccc3)C(=C(C)NCCSCc3[nH]c[nH+]c3C)C2=O)cc1 ZINC000008992847 554853314 /nfs/dbraw/zinc/85/33/14/554853314.db2.gz MXEDLBYTGNDYIL-NKFKGCMQSA-N 1 2 461.591 4.275 50 10 JICALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)c1 ZINC000014237236 555739633 /nfs/dbraw/zinc/73/96/33/555739633.db2.gz PEIVOMNHRGPHAD-VWLOTQADSA-N 1 2 476.573 4.372 50 10 JICALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)c1 ZINC000014237236 555739635 /nfs/dbraw/zinc/73/96/35/555739635.db2.gz PEIVOMNHRGPHAD-VWLOTQADSA-N 1 2 476.573 4.372 50 10 JICALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(C)cc3)ccc21 ZINC000015962028 556093134 /nfs/dbraw/zinc/09/31/34/556093134.db2.gz FOJJXKWZYROMHF-UHFFFAOYSA-N 1 2 452.668 4.299 50 10 JICALO COc1cc(C)c(C)cc1S(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000017010169 556199733 /nfs/dbraw/zinc/19/97/33/556199733.db2.gz ZRTRXNKUGBWGSF-AREMUKBSSA-N 1 2 493.673 4.456 50 10 JICALO COc1cc(C)c(C)cc1S(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)[N@H+]1CCc2ccccc2C1 ZINC000017010169 556199735 /nfs/dbraw/zinc/19/97/35/556199735.db2.gz ZRTRXNKUGBWGSF-AREMUKBSSA-N 1 2 493.673 4.456 50 10 JICALO Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000017050907 556212033 /nfs/dbraw/zinc/21/20/33/556212033.db2.gz UHAZBXBMYZDZDR-MHZLTWQESA-N 1 2 496.652 4.042 50 10 JICALO COc1ccc(N2CCN(c3cc(C)[nH+]c(SCc4ccc(C(=O)NCC(C)C)o4)n3)CC2)cc1 ZINC000036038915 569752424 /nfs/dbraw/zinc/75/24/24/569752424.db2.gz POLMCCVBAKYLRR-UHFFFAOYSA-N 1 2 495.649 4.391 50 10 JICALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)CCSc3ccccc3)c3ccco3)CC2)cc1 ZINC000038606399 569805517 /nfs/dbraw/zinc/80/55/17/569805517.db2.gz UCLLQVNXUHGEKV-DEOSSOPVSA-N 1 2 465.619 4.450 50 10 JICALO COc1ccc(N2CC[NH+](CC(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)CC2)cc1 ZINC000012610041 195053746 /nfs/dbraw/zinc/05/37/46/195053746.db2.gz XOOQVBBPZCGIEJ-XMMPIXPASA-N 1 2 478.980 4.442 50 10 JICALO CN(C)c1ccc([C@@H](CNC(=O)c2cccs2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000022665712 555941831 /nfs/dbraw/zinc/94/18/31/555941831.db2.gz GPGLJGWLMOIJSR-HSZRJFAPSA-N 1 2 452.599 4.247 50 10 JICALO CCOc1ccc([C@H](C2Sc3nc(CC)nn3C2=O)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000022854994 555962431 /nfs/dbraw/zinc/96/24/31/555962431.db2.gz RUWNCTYCIPVACT-HSZRJFAPSA-N 1 2 493.633 4.378 50 10 JICALO Oc1cccc(CN2CC[NH+](CCO[C@@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)c1O ZINC000023326129 556041686 /nfs/dbraw/zinc/04/16/86/556041686.db2.gz XNUWPGOUCKWTNQ-SANMLTNESA-N 1 2 454.517 4.300 50 10 JICALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2Cl)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914958 556179781 /nfs/dbraw/zinc/17/97/81/556179781.db2.gz UMBDGCFXOZDPFY-RUZDIDTESA-N 1 2 499.080 4.248 50 10 JICALO CCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc(O)c(CN3CC[NH+](C)CC3)c21 ZINC000019818248 556385522 /nfs/dbraw/zinc/38/55/22/556385522.db2.gz SQERNEYUYJVXTB-UHFFFAOYSA-N 1 2 453.608 4.100 50 10 biogenic JICALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3nc4ccccc4s3)c3ccco3)CC2)cc1 ZINC000038598154 569805467 /nfs/dbraw/zinc/80/54/67/569805467.db2.gz GCKWIVNJLLFLEO-OAQYLSRUSA-N 1 2 462.575 4.191 50 10 JICALO COc1ccc([C@@H](c2ccc3c(ccc4c(C)cc(=O)oc43)c2O)[NH+]2CCOCC2)c(OC)c1 ZINC000020624962 195191265 /nfs/dbraw/zinc/19/12/65/195191265.db2.gz DAIYASWJUAUQQX-VWLOTQADSA-N 1 2 461.514 4.399 50 10 JICALO COc1ccc(N2CCN(CC[NH2+][C@@H](c3nnc(-c4ccccc4)o3)c3ccc(F)cc3)CC2)cc1 ZINC000020988563 195261571 /nfs/dbraw/zinc/26/15/71/195261571.db2.gz UQWMGOKYMJKSKQ-AREMUKBSSA-N 1 2 487.579 4.386 50 10 JICALO COc1ccc(N2CC[NH+](CCN[C@@H](c3nnc(-c4ccccc4)o3)c3ccc(F)cc3)CC2)cc1 ZINC000020988563 195261573 /nfs/dbraw/zinc/26/15/73/195261573.db2.gz UQWMGOKYMJKSKQ-AREMUKBSSA-N 1 2 487.579 4.386 50 10 JICALO CCOC(=O)N1CC[NH+](Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc32)CC1 ZINC000041586122 520952896 /nfs/dbraw/zinc/95/28/96/520952896.db2.gz KQTCWRSNDJNIOB-UHFFFAOYSA-N 1 2 465.531 4.049 50 10 JICALO CCC[N@@H+](Cc1cc(I)cc(I)c1O)CC1CC1 ZINC000016662905 521681313 /nfs/dbraw/zinc/68/13/13/521681313.db2.gz LLQGWGAUZWPDNN-UHFFFAOYSA-N 1 2 471.120 4.223 50 10 JICALO CCC[N@H+](Cc1cc(I)cc(I)c1O)CC1CC1 ZINC000016662905 521681314 /nfs/dbraw/zinc/68/13/14/521681314.db2.gz LLQGWGAUZWPDNN-UHFFFAOYSA-N 1 2 471.120 4.223 50 10 JICALO COCC[NH+](CCOC)Cc1c(O)ccc2c(-c3cc4cc(Cl)ccc4oc3=O)cc(=O)oc21 ZINC000002135916 554062002 /nfs/dbraw/zinc/06/20/02/554062002.db2.gz LUUFLDQMYSGUKD-UHFFFAOYSA-N 1 2 485.920 4.020 50 10 biogenic JICALO COc1ccc(N2CC[NH+](CCCn3c(=O)c4sc5ccccc5c4[nH]c3=S)CC2)cc1 ZINC000002961713 554413356 /nfs/dbraw/zinc/41/33/56/554413356.db2.gz FIJHBQMWKNFXJZ-UHFFFAOYSA-N 1 2 466.632 4.495 50 10 JICALO CN(C)c1ccc([C@H](CNC(=O)c2cccs2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000022665717 555941971 /nfs/dbraw/zinc/94/19/71/555941971.db2.gz GPGLJGWLMOIJSR-QHCPKHFHSA-N 1 2 452.599 4.247 50 10 JICALO CCc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)s1 ZINC000022666301 555942198 /nfs/dbraw/zinc/94/21/98/555942198.db2.gz ZUROSIYCHLPGNI-VWLOTQADSA-N 1 2 498.718 4.218 50 10 JICALO CCc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)s1 ZINC000022666410 555942263 /nfs/dbraw/zinc/94/22/63/555942263.db2.gz FJXMUYFBKARRFH-DEOSSOPVSA-N 1 2 469.676 4.454 50 10 JICALO CCc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)s1 ZINC000022666410 555942266 /nfs/dbraw/zinc/94/22/66/555942266.db2.gz FJXMUYFBKARRFH-DEOSSOPVSA-N 1 2 469.676 4.454 50 10 JICALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(OC)c(OC)c3)ccc21 ZINC000015962480 556093203 /nfs/dbraw/zinc/09/32/03/556093203.db2.gz ZPMFNKUHYKHYME-UHFFFAOYSA-N 1 2 498.693 4.008 50 10 JICALO Cc1[nH+]c[nH]c1CSCCNC(=O)c1ccc(Cn2c3cc(C)c(C)cc3nc(C)c2=O)cc1 ZINC000033006136 569614680 /nfs/dbraw/zinc/61/46/80/569614680.db2.gz ZFIHEGHQKRTZBE-UHFFFAOYSA-N 1 2 475.618 4.065 50 10 JICALO CCCCCCN1C(=O)/C(=C\c2c(NCCCn3cc[nH+]c3)nc3ccccn3c2=O)SC1=S ZINC000033762097 569633983 /nfs/dbraw/zinc/63/39/83/569633983.db2.gz PLHISPJJZWSKON-KNTRCKAVSA-N 1 2 496.662 4.175 50 10 JICALO C[N@H+](Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1)Cc1cc(Cl)ccc1O ZINC000014992110 523612343 /nfs/dbraw/zinc/61/23/43/523612343.db2.gz IOYVTXGHJPDLLH-LJQANCHMSA-N 1 2 460.003 4.135 50 10 JICALO C[N@@H+](Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1)Cc1cc(Cl)ccc1O ZINC000014992110 523612353 /nfs/dbraw/zinc/61/23/53/523612353.db2.gz IOYVTXGHJPDLLH-LJQANCHMSA-N 1 2 460.003 4.135 50 10 JICALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccc(C)cc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000008601199 524431517 /nfs/dbraw/zinc/43/15/17/524431517.db2.gz VNJDOFJAKZOUJL-VWLOTQADSA-N 1 2 473.573 4.026 50 10 JICALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccc(C)cc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000008601200 524434991 /nfs/dbraw/zinc/43/49/91/524434991.db2.gz VNJDOFJAKZOUJL-RUZDIDTESA-N 1 2 473.573 4.026 50 10 JICALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)NCc5ccc6c(c5)OCO6)cc43)CC2)cc1 ZINC000065001963 524439435 /nfs/dbraw/zinc/43/94/35/524439435.db2.gz WBIGSNKUGWZVPV-UHFFFAOYSA-N 1 2 496.567 4.229 50 10 JICALO COc1ccc(N2CC[NH+](CCN[C@@H](c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)cc1 ZINC000022937421 555990515 /nfs/dbraw/zinc/99/05/15/555990515.db2.gz SILRNLKOTYJQAQ-AREMUKBSSA-N 1 2 487.579 4.386 50 10 JICALO COc1ccc(N2CCN(CC[NH2+][C@@H](c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)cc1 ZINC000022937421 555990519 /nfs/dbraw/zinc/99/05/19/555990519.db2.gz SILRNLKOTYJQAQ-AREMUKBSSA-N 1 2 487.579 4.386 50 10 JICALO CCOC(=O)c1c(NC(=O)[C@@H](C)[NH+]2CCN(c3ccc(OC)cc3)CC2)sc2c1CC[C@H](C)C2 ZINC000012547059 556023686 /nfs/dbraw/zinc/02/36/86/556023686.db2.gz WZNZMWPDVFBKPQ-ZWKOTPCHSA-N 1 2 485.650 4.207 50 10 JICALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccccc2Cl)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914972 556179763 /nfs/dbraw/zinc/17/97/63/556179763.db2.gz CIVFEBXHYFSFIJ-DEOSSOPVSA-N 1 2 470.038 4.484 50 10 JICALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccccc2Cl)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914972 556179765 /nfs/dbraw/zinc/17/97/65/556179765.db2.gz CIVFEBXHYFSFIJ-DEOSSOPVSA-N 1 2 470.038 4.484 50 10 JICALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccc(C)c(C)c3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000017052562 556213387 /nfs/dbraw/zinc/21/33/87/556213387.db2.gz NAJOVABORZPBBQ-SANMLTNESA-N 1 2 487.600 4.334 50 10 JICALO CCOc1cccc([C@@H](c2ccccc2)[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1O ZINC000032801344 556496621 /nfs/dbraw/zinc/49/66/21/556496621.db2.gz JSMURXJBTIUWNM-XMMPIXPASA-N 1 2 470.566 4.026 50 10 JICALO COc1ccc(N2CC[NH+](CCNC(=O)c3cc4c(s3)-c3ccsc3CC4)CC2)cc1 ZINC000063668470 569615902 /nfs/dbraw/zinc/61/59/02/569615902.db2.gz QAIXYUMGXSFKDA-UHFFFAOYSA-N 1 2 453.633 4.136 50 10 JICALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)Nc3c(F)cccc3F)c3ccco3)CC2)cc1 ZINC000038620021 569805457 /nfs/dbraw/zinc/80/54/57/569805457.db2.gz JXBVUZFAYLAVKR-OAQYLSRUSA-N 1 2 456.493 4.251 50 10 JICALO CCc1ccc(NC(=O)N(CC[NH+]2CCOCC2)Cc2ccc3c(c2)CCCN3CC)cc1 ZINC000020731845 195210870 /nfs/dbraw/zinc/21/08/70/195210870.db2.gz SPJNBUJQGGPTME-UHFFFAOYSA-N 1 2 450.627 4.388 50 10 JICALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1Nc1ccc([NH2+]C2CCOCC2)cc1 ZINC000058210039 195373500 /nfs/dbraw/zinc/37/35/00/195373500.db2.gz CPFGLYKFAKWZBH-UHFFFAOYSA-N 1 2 474.583 4.494 50 10 JICALO COc1ccc(-c2c(C)c3ccc(O)c(C[N@@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c3oc2=O)cc1 ZINC000011865354 555839949 /nfs/dbraw/zinc/83/99/49/555839949.db2.gz SEWGKYURSPFCRW-QUCCMNQESA-N 1 2 484.552 4.264 50 10 biogenic JICALO COc1ccc(-c2c(C)c3ccc(O)c(C[N@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c3oc2=O)cc1 ZINC000011865354 555839951 /nfs/dbraw/zinc/83/99/51/555839951.db2.gz SEWGKYURSPFCRW-QUCCMNQESA-N 1 2 484.552 4.264 50 10 biogenic JICALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)Nc3ccccc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000022851354 555957206 /nfs/dbraw/zinc/95/72/06/555957206.db2.gz RAAJFRBASOHCSX-DEOSSOPVSA-N 1 2 474.561 4.109 50 10 JICALO CCc1nc2n(n1)C(=O)C([C@@H](c1cccc(C)c1)[NH+]1CCN(c3ccc(OC)cc3)CC1)S2 ZINC000022854973 555962096 /nfs/dbraw/zinc/96/20/96/555962096.db2.gz ZBQQLZFXSLARDG-JOCHJYFZSA-N 1 2 463.607 4.287 50 10 JICALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2Cl)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914966 556179730 /nfs/dbraw/zinc/17/97/30/556179730.db2.gz CIVFEBXHYFSFIJ-XMMPIXPASA-N 1 2 470.038 4.484 50 10 JICALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2Cl)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914966 556179732 /nfs/dbraw/zinc/17/97/32/556179732.db2.gz CIVFEBXHYFSFIJ-XMMPIXPASA-N 1 2 470.038 4.484 50 10 JICALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccccc2Cl)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914963 556179754 /nfs/dbraw/zinc/17/97/54/556179754.db2.gz UMBDGCFXOZDPFY-VWLOTQADSA-N 1 2 499.080 4.248 50 10 JICALO COc1ccc(N(Cc2cccs2)C(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000057296774 569596025 /nfs/dbraw/zinc/59/60/25/569596025.db2.gz BJVSINICJJTANR-UHFFFAOYSA-N 1 2 451.592 4.121 50 10 JICALO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c(O)c(Br)c2O)N3)C1 ZINC000001293805 194081904 /nfs/dbraw/zinc/08/19/04/194081904.db2.gz ABRACPIJFGUVEO-AWEZNQCLSA-N 1 2 489.189 4.101 50 10 JICALO C[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c(O)c(Br)c2O)N3)C1 ZINC000001293805 194081906 /nfs/dbraw/zinc/08/19/06/194081906.db2.gz ABRACPIJFGUVEO-AWEZNQCLSA-N 1 2 489.189 4.101 50 10 JICALO CCOc1ccccc1NC(=S)N(CC[NH+]1CCOCC1)Cc1ccc2c(c1)CCCN2CC ZINC000020729398 195209486 /nfs/dbraw/zinc/20/94/86/195209486.db2.gz AOPOAMOAQUWRJV-UHFFFAOYSA-N 1 2 482.694 4.389 50 10 JICALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3cccc(Cl)c3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000016953873 524433588 /nfs/dbraw/zinc/43/35/88/524433588.db2.gz WBIUIULUBJQOFY-XMMPIXPASA-N 1 2 493.991 4.371 50 10 JICALO O=c1oc2c(ccc(O)c2C[NH+]2CCN(c3ccccn3)CC2)cc1-c1nc2ccccc2s1 ZINC000041585953 527498239 /nfs/dbraw/zinc/49/82/39/527498239.db2.gz RFRKPRNXFSTSCB-UHFFFAOYSA-N 1 2 470.554 4.493 50 10 JICALO COc1ccc(O)c(C[N@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)c1 ZINC000015068148 555868228 /nfs/dbraw/zinc/86/82/28/555868228.db2.gz NWOGVZBOPSZMCJ-QFIPXVFZSA-N 1 2 468.623 4.404 50 10 JICALO COc1ccc(O)c(C[N@@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)c1 ZINC000015068148 555868230 /nfs/dbraw/zinc/86/82/30/555868230.db2.gz NWOGVZBOPSZMCJ-QFIPXVFZSA-N 1 2 468.623 4.404 50 10 JICALO CCc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)s1 ZINC000022666406 555942238 /nfs/dbraw/zinc/94/22/38/555942238.db2.gz FJXMUYFBKARRFH-XMMPIXPASA-N 1 2 469.676 4.454 50 10 JICALO CCc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)s1 ZINC000022666406 555942239 /nfs/dbraw/zinc/94/22/39/555942239.db2.gz FJXMUYFBKARRFH-XMMPIXPASA-N 1 2 469.676 4.454 50 10 JICALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914754 556179044 /nfs/dbraw/zinc/17/90/44/556179044.db2.gz FFRJILZNGRDDQN-SANMLTNESA-N 1 2 499.080 4.248 50 10 JICALO CCN1CC[NH+](Cc2c3c(ccc2O)oc(C)c3C(=O)Nc2ccc(OC)c(Cl)c2)CC1 ZINC000019794026 556373606 /nfs/dbraw/zinc/37/36/06/556373606.db2.gz XHVIFIAEPGYHBH-UHFFFAOYSA-N 1 2 457.958 4.499 50 10 JICALO COc1cccc(C[N@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)c1O ZINC000299770772 570175846 /nfs/dbraw/zinc/17/58/46/570175846.db2.gz RBCLXNGWTCKFTF-OAQYLSRUSA-N 1 2 468.623 4.404 50 10 JICALO COc1cccc(C[N@@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)c1O ZINC000299770772 570175848 /nfs/dbraw/zinc/17/58/48/570175848.db2.gz RBCLXNGWTCKFTF-OAQYLSRUSA-N 1 2 468.623 4.404 50 10 JICALO Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCOCC1 ZINC000022733290 526848147 /nfs/dbraw/zinc/84/81/47/526848147.db2.gz MHVSTNBRQKRPSG-QHCPKHFHSA-N 1 2 480.996 4.099 50 10 JICALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3cccc(Cl)c3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000016953871 556185163 /nfs/dbraw/zinc/18/51/63/556185163.db2.gz WBIUIULUBJQOFY-DEOSSOPVSA-N 1 2 493.991 4.371 50 10 JICALO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@H](C)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000057015910 569593886 /nfs/dbraw/zinc/59/38/86/569593886.db2.gz JHJHEYROHAVYHK-CPJSRVTESA-N 1 2 485.675 4.295 50 10 JICALO Cc1c2ccc(O)c(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c2oc(=O)c1-c1ccccc1 ZINC000217537793 569880249 /nfs/dbraw/zinc/88/02/49/569880249.db2.gz DWWWCPBCEMNQEB-AZUAARDMSA-N 1 2 454.526 4.255 50 10 JICALO Cc1c2ccc(O)c(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c2oc(=O)c1-c1ccccc1 ZINC000217537793 569880250 /nfs/dbraw/zinc/88/02/50/569880250.db2.gz DWWWCPBCEMNQEB-AZUAARDMSA-N 1 2 454.526 4.255 50 10 JICALO CCOc1ccc([C@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000022627308 126344925 /nfs/dbraw/zinc/34/49/25/126344925.db2.gz FHXCUSXTBFQZSM-JOCHJYFZSA-N 1 2 479.606 4.124 50 10 JICALO O=C1NC(=O)N(c2cccc3ccccc32)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000001814693 194145406 /nfs/dbraw/zinc/14/54/06/194145406.db2.gz ONLUQGXWMYVFDR-HAVVHWLPSA-N 1 2 454.530 4.401 50 10 JICALO CC[NH+]1CCN(Cc2c(O)ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc32)CC1 ZINC000020605042 195180853 /nfs/dbraw/zinc/18/08/53/195180853.db2.gz FLSXPNCJRSATFT-UHFFFAOYSA-N 1 2 466.921 4.063 50 10 JICALO CCNC(=O)c1cccc(CSc2nc(N3CCN(c4ccc(OC)cc4)CC3)c(C)c(C)[nH+]2)c1 ZINC000036064113 519899685 /nfs/dbraw/zinc/89/96/85/519899685.db2.gz FZXDRPPJXIOVGH-UHFFFAOYSA-N 1 2 491.661 4.471 50 10 JICALO CCOC(=O)c1c(COc2ccccc2)n(C)c2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000022520919 521406560 /nfs/dbraw/zinc/40/65/60/521406560.db2.gz ZGXAWHCPDKQPEB-UHFFFAOYSA-N 1 2 461.356 4.464 50 10 JICALO CN1CCCc2cc([C@H](CNC(=O)Cc3ccc(-c4ccccc4)cc3)[NH+]3CCOCC3)ccc21 ZINC000016838312 523865293 /nfs/dbraw/zinc/86/52/93/523865293.db2.gz UPZAXRWJYKJYFK-LJAQVGFWSA-N 1 2 469.629 4.468 50 10 JICALO O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000016695219 526945085 /nfs/dbraw/zinc/94/50/85/526945085.db2.gz XTYMHPKWSPZMKQ-CPNJWEJPSA-N 1 2 493.994 4.432 50 10 JICALO O=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000010232855 555657662 /nfs/dbraw/zinc/65/76/62/555657662.db2.gz XTYMHPKWSPZMKQ-UYRXBGFRSA-N 1 2 493.994 4.432 50 10 JICALO Oc1cccc(CN2CC[NH+](CCO[C@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)c1O ZINC000023326133 556041744 /nfs/dbraw/zinc/04/17/44/556041744.db2.gz XNUWPGOUCKWTNQ-AREMUKBSSA-N 1 2 454.517 4.300 50 10 JICALO Cc1cc(F)ccc1S(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000017011413 556201145 /nfs/dbraw/zinc/20/11/45/556201145.db2.gz JCMGKEVPXRJJND-SANMLTNESA-N 1 2 496.652 4.042 50 10 JICALO Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1C ZINC000017053080 556213759 /nfs/dbraw/zinc/21/37/59/556213759.db2.gz HLQOFBQOARNWDZ-NDEPHWFRSA-N 1 2 492.689 4.211 50 10 JICALO Cc1cc(C(=O)C[NH+]2CCC(C(=O)Nc3ccccc3O)CC2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000057312560 569596315 /nfs/dbraw/zinc/59/63/15/569596315.db2.gz FOBRELYFMOGNMI-UHFFFAOYSA-N 1 2 489.572 4.104 50 10 JICALO COc1ccc(N2CCN(c3ncc4c(n3)CC[N@@H+](Cc3ccc(OC(C)C)cc3)C4)CC2)cc1 ZINC000021039492 195270239 /nfs/dbraw/zinc/27/02/39/195270239.db2.gz GHGXYRAVSWEOIQ-UHFFFAOYSA-N 1 2 473.621 4.157 50 10 JICALO COc1ccc(N2CCN(c3ncc4c(n3)CC[N@H+](Cc3ccc(OC(C)C)cc3)C4)CC2)cc1 ZINC000021039492 195270242 /nfs/dbraw/zinc/27/02/42/195270242.db2.gz GHGXYRAVSWEOIQ-UHFFFAOYSA-N 1 2 473.621 4.157 50 10 JICALO O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](Cc2cc(Cl)c3ccccc3c2O)CC1 ZINC000023243006 556033337 /nfs/dbraw/zinc/03/33/37/556033337.db2.gz KNEHMFVLYJJJJQ-UHFFFAOYSA-N 1 2 451.375 4.359 50 10 JICALO Cc1cccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000017135491 556221671 /nfs/dbraw/zinc/22/16/71/556221671.db2.gz SLYFFNWXRHDYTP-MHZLTWQESA-N 1 2 496.652 4.042 50 10 JICALO CN(C)c1ccc(/C=C2/SC(=S)N(C[NH+]3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 ZINC000019795283 556373937 /nfs/dbraw/zinc/37/39/37/556373937.db2.gz HWOPUSHOOMYRTI-KGENOOAVSA-N 1 2 473.067 4.387 50 10 JICALO COc1ccc(C)cc1S(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000096873446 569743421 /nfs/dbraw/zinc/74/34/21/569743421.db2.gz FNYDBVGGPRJKDL-VWLOTQADSA-N 1 2 479.646 4.148 50 10 JICALO COc1ccc(C)cc1S(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)[N@H+]1CCc2ccccc2C1 ZINC000096873446 569743423 /nfs/dbraw/zinc/74/34/23/569743423.db2.gz FNYDBVGGPRJKDL-VWLOTQADSA-N 1 2 479.646 4.148 50 10 JICALO O=C1C[C@@H]([NH+]2CCN(c3ccccc3O)CC2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712991 569767439 /nfs/dbraw/zinc/76/74/39/569767439.db2.gz AGXRBKWRGPQNOH-FPDKYURTSA-N 1 2 455.518 4.262 50 10 JICALO CCCCCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000100805909 569770375 /nfs/dbraw/zinc/77/03/75/569770375.db2.gz UOYMIZYGTZRLEC-VWLOTQADSA-N 1 2 465.594 4.108 50 10 JICALO CCCCOc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc1 ZINC000016838286 520870051 /nfs/dbraw/zinc/87/00/51/520870051.db2.gz DUJCVBUSMKJESL-SANMLTNESA-N 1 2 451.611 4.051 50 10 JICALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(C)cc1)[NH+]1CCN(c3ccc(OC)cc3)CC1)S2 ZINC000022854975 522536860 /nfs/dbraw/zinc/53/68/60/522536860.db2.gz QCVCOQRQJBODJQ-QFIPXVFZSA-N 1 2 463.607 4.287 50 10 JICALO COc1ccc(N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3cccs3)CC2)cc1 ZINC000012542503 556017752 /nfs/dbraw/zinc/01/77/52/556017752.db2.gz UYXUDZIYQNUYDI-DEOSSOPVSA-N 1 2 453.633 4.115 50 10 JICALO COc1ccc(N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3cccs3)CC2)cc1 ZINC000012542503 556017754 /nfs/dbraw/zinc/01/77/54/556017754.db2.gz UYXUDZIYQNUYDI-DEOSSOPVSA-N 1 2 453.633 4.115 50 10 JICALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc(Cl)c2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914894 556179472 /nfs/dbraw/zinc/17/94/72/556179472.db2.gz COQUOFXYXKDRRK-VWLOTQADSA-N 1 2 470.038 4.484 50 10 JICALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc(Cl)c2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914894 556179476 /nfs/dbraw/zinc/17/94/76/556179476.db2.gz COQUOFXYXKDRRK-VWLOTQADSA-N 1 2 470.038 4.484 50 10 JICALO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@@H](C)NS(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000057015929 569593958 /nfs/dbraw/zinc/59/39/58/569593958.db2.gz HIZXOTCEGJEJHC-HOYKHHGWSA-N 1 2 489.638 4.126 50 10 JICALO Cc1cc(C(=O)C[NH+]2CCC(C(=O)Nc3ccccc3O)CC2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000057286368 569595715 /nfs/dbraw/zinc/59/57/15/569595715.db2.gz BFCIKTRFRNNJAP-UHFFFAOYSA-N 1 2 475.545 4.062 50 10 JICALO O=C1/C(=C\c2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)SC(=S)N1CC[NH+]1CCOCC1 ZINC000096921009 569743774 /nfs/dbraw/zinc/74/37/74/569743774.db2.gz WDDKVSVHEXNCQM-XSFVSMFZSA-N 1 2 489.550 4.060 50 10 JICALO CCOC(=O)c1c(NC(=O)[C@H](C)[NH+]2CCN(c3ccc(OC)cc3)CC2)sc2c1CC[C@H](C)C2 ZINC000012547060 556023705 /nfs/dbraw/zinc/02/37/05/556023705.db2.gz WZNZMWPDVFBKPQ-ROUUACIJSA-N 1 2 485.650 4.207 50 10 JICALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccc(Cl)cc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000016953861 556184681 /nfs/dbraw/zinc/18/46/81/556184681.db2.gz JSZJFZNFAGKIDX-XMMPIXPASA-N 1 2 493.991 4.371 50 10 JICALO COc1cccc(Oc2nc(N3CCCC3)nc3c2C[N@H+](Cc2cccc(OC)c2O)CC3)c1 ZINC000034755826 569656266 /nfs/dbraw/zinc/65/62/66/569656266.db2.gz OHQJPFLRERXURZ-UHFFFAOYSA-N 1 2 462.550 4.150 50 10 JICALO COc1cccc(Oc2nc(N3CCCC3)nc3c2C[N@@H+](Cc2cccc(OC)c2O)CC3)c1 ZINC000034755826 569656267 /nfs/dbraw/zinc/65/62/67/569656267.db2.gz OHQJPFLRERXURZ-UHFFFAOYSA-N 1 2 462.550 4.150 50 10 JICALO COc1ccc(/C=C/C(=O)Nc2ccc3[nH+]c(N4CCN(c5ncccn5)CC4)cc(C)c3c2)cc1 ZINC000003650183 194349415 /nfs/dbraw/zinc/34/94/15/194349415.db2.gz BDFKYVUUIIPPAL-IZZDOVSWSA-N 1 2 480.572 4.320 50 10 JICALO CN(C)c1ccc(CNC(=O)CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(Cl)cc2)cc1 ZINC000009909456 195020590 /nfs/dbraw/zinc/02/05/90/195020590.db2.gz LXTITDOZGJGJPJ-UHFFFAOYSA-N 1 2 499.084 4.381 50 10 JICALO COc1ccc(N2CCN(CC[NH2+][C@H](c3nnc(-c4ccccc4)o3)c3ccc(F)cc3)CC2)cc1 ZINC000020988559 195261418 /nfs/dbraw/zinc/26/14/18/195261418.db2.gz UQWMGOKYMJKSKQ-SANMLTNESA-N 1 2 487.579 4.386 50 10 JICALO COc1ccc(N2CC[NH+](CCN[C@H](c3nnc(-c4ccccc4)o3)c3ccc(F)cc3)CC2)cc1 ZINC000020988559 195261421 /nfs/dbraw/zinc/26/14/21/195261421.db2.gz UQWMGOKYMJKSKQ-SANMLTNESA-N 1 2 487.579 4.386 50 10 JICALO Cc1cc(F)ccc1S(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000017011410 525000366 /nfs/dbraw/zinc/00/03/66/525000366.db2.gz JCMGKEVPXRJJND-AREMUKBSSA-N 1 2 496.652 4.042 50 10 JICALO CCc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000022666273 555942244 /nfs/dbraw/zinc/94/22/44/555942244.db2.gz VWMYSEHUJDZYDJ-MUUNZHRXSA-N 1 2 492.689 4.157 50 10 JICALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)OCc3ccccc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000022851374 555957253 /nfs/dbraw/zinc/95/72/53/555957253.db2.gz GJELOAYWOVMEMV-RUZDIDTESA-N 1 2 489.572 4.214 50 10 JICALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)OCc3ccccc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000022851372 555957312 /nfs/dbraw/zinc/95/73/12/555957312.db2.gz GJELOAYWOVMEMV-VWLOTQADSA-N 1 2 489.572 4.214 50 10 JICALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914748 556179066 /nfs/dbraw/zinc/17/90/66/556179066.db2.gz FFRJILZNGRDDQN-AREMUKBSSA-N 1 2 499.080 4.248 50 10 JICALO Cc1ccc(C)c(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000017026503 556206007 /nfs/dbraw/zinc/20/60/07/556206007.db2.gz QEZNAERVSPCFGX-HHHXNRCGSA-N 1 2 492.689 4.211 50 10 JICALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)COc3ccc(Cl)cc3)c3ccco3)CC2)cc1 ZINC000056946030 569593050 /nfs/dbraw/zinc/59/30/50/569593050.db2.gz QURGLGLYRIDKJM-HSZRJFAPSA-N 1 2 469.969 4.000 50 10 JICALO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@@H](C)NS(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000057015926 569593947 /nfs/dbraw/zinc/59/39/47/569593947.db2.gz HIZXOTCEGJEJHC-KOSHJBKYSA-N 1 2 489.638 4.126 50 10 JICALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C3(c4ccc(F)cc4)CC3)c3ccco3)CC2)cc1 ZINC000049486512 569848116 /nfs/dbraw/zinc/84/81/16/569848116.db2.gz PAMRIPFCEIMHGE-DEOSSOPVSA-N 1 2 463.553 4.139 50 10 JICALO CC[C@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CC[N@@H+](Cc1c(O)ccc3ccccc31)C2 ZINC000299772101 570175903 /nfs/dbraw/zinc/17/59/03/570175903.db2.gz ZGSSRBTWYYGTPR-HNNXBMFYSA-N 1 2 488.631 4.029 50 10 JICALO CC[C@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CC[N@H+](Cc1c(O)ccc3ccccc31)C2 ZINC000299772101 570175904 /nfs/dbraw/zinc/17/59/04/570175904.db2.gz ZGSSRBTWYYGTPR-HNNXBMFYSA-N 1 2 488.631 4.029 50 10 JICALO COc1ccc(C2=NN(c3ccccc3)C(=O)C2=C(C)NCCSCc2[nH]c[nH+]c2C)cc1 ZINC000009059568 554878327 /nfs/dbraw/zinc/87/83/27/554878327.db2.gz KEGXXLGLTFCQCN-NKFKGCMQSA-N 1 2 461.591 4.275 50 10 JICALO COC(=O)Cc1c(C)c2ccc(O)c(CNc3ccc([NH+]4CCC(C)CC4)cc3)c2oc1=O ZINC000009060512 554878650 /nfs/dbraw/zinc/87/86/50/554878650.db2.gz WJKLQTAAACWTLU-UHFFFAOYSA-N 1 2 450.535 4.371 50 10 JICALO Cc1ccccc1NC(=O)c1cc2ccccc2c(C[NH+]2CCN(c3ncccn3)CC2)c1O ZINC000023983014 556110759 /nfs/dbraw/zinc/11/07/59/556110759.db2.gz IQIAAHNGXXROPO-UHFFFAOYSA-N 1 2 453.546 4.218 50 10 JICALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccc(Cl)c2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914890 556179387 /nfs/dbraw/zinc/17/93/87/556179387.db2.gz COQUOFXYXKDRRK-RUZDIDTESA-N 1 2 470.038 4.484 50 10 JICALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccc(Cl)c2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914890 556179390 /nfs/dbraw/zinc/17/93/90/556179390.db2.gz COQUOFXYXKDRRK-RUZDIDTESA-N 1 2 470.038 4.484 50 10 JICALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccc(Cl)c2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914881 556179443 /nfs/dbraw/zinc/17/94/43/556179443.db2.gz XBGRGLVLLJSOMF-AREMUKBSSA-N 1 2 499.080 4.248 50 10 JICALO O=C1C[C@H]([NH+]2CCN(c3ccccc3O)CC2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712989 569767433 /nfs/dbraw/zinc/76/74/33/569767433.db2.gz AGXRBKWRGPQNOH-TXYDOONASA-N 1 2 455.518 4.262 50 10 JICALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)CCSc3ccccc3)c3ccco3)CC2)cc1 ZINC000038606404 569805411 /nfs/dbraw/zinc/80/54/11/569805411.db2.gz UCLLQVNXUHGEKV-XMMPIXPASA-N 1 2 465.619 4.450 50 10 JICALO CN1CCc2cc([C@@H](CNC(=O)Cc3ccc(-c4ccccc4)cc3)[NH+]3CCOCC3)ccc21 ZINC000022733384 523998113 /nfs/dbraw/zinc/99/81/13/523998113.db2.gz QNPWGCIDKCHAJG-MUUNZHRXSA-N 1 2 455.602 4.078 50 10 JICALO Oc1c(I)cc(I)cc1C[N@@H+]1CCc2ccccc2C1 ZINC000016662818 526331144 /nfs/dbraw/zinc/33/11/44/526331144.db2.gz UAAXHBRCMFIALM-UHFFFAOYSA-N 1 2 491.110 4.160 50 10 JICALO Oc1c(I)cc(I)cc1C[N@H+]1CCc2ccccc2C1 ZINC000016662818 526331149 /nfs/dbraw/zinc/33/11/49/526331149.db2.gz UAAXHBRCMFIALM-UHFFFAOYSA-N 1 2 491.110 4.160 50 10 JICALO Cc1ccc(C)c(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000017026505 556206029 /nfs/dbraw/zinc/20/60/29/556206029.db2.gz QEZNAERVSPCFGX-MHZLTWQESA-N 1 2 492.689 4.211 50 10 JICALO C[N@H+](Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1)Cc1cc(Cl)ccc1O ZINC000014992108 523607924 /nfs/dbraw/zinc/60/79/24/523607924.db2.gz IOYVTXGHJPDLLH-IBGZPJMESA-N 1 2 460.003 4.135 50 10 JICALO C[N@@H+](Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1)Cc1cc(Cl)ccc1O ZINC000014992108 523607934 /nfs/dbraw/zinc/60/79/34/523607934.db2.gz IOYVTXGHJPDLLH-IBGZPJMESA-N 1 2 460.003 4.135 50 10 JICALO CN1CCCc2cc([C@@H](CNC(=O)Cc3ccc(-c4ccccc4)cc3)[NH+]3CCOCC3)ccc21 ZINC000016838310 523864985 /nfs/dbraw/zinc/86/49/85/523864985.db2.gz UPZAXRWJYKJYFK-GDLZYMKVSA-N 1 2 469.629 4.468 50 10 JICALO O=C(c1cc2ccccc2c(C[NH+]2CCN(Cc3c(F)cccc3Cl)CC2)c1O)N1CCOCC1 ZINC000022800094 526639694 /nfs/dbraw/zinc/63/96/94/526639694.db2.gz FFBWCZFYPRXFPV-UHFFFAOYSA-N 1 2 497.998 4.128 50 10 JICALO COc1ccc(O)c(C[N@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)c1 ZINC000015068151 555868297 /nfs/dbraw/zinc/86/82/97/555868297.db2.gz NWOGVZBOPSZMCJ-JOCHJYFZSA-N 1 2 468.623 4.404 50 10 JICALO COc1ccc(O)c(C[N@@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)c1 ZINC000015068151 555868302 /nfs/dbraw/zinc/86/83/02/555868302.db2.gz NWOGVZBOPSZMCJ-JOCHJYFZSA-N 1 2 468.623 4.404 50 10 JICALO COc1cc(C)c(C)cc1S(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000017010172 556199698 /nfs/dbraw/zinc/19/96/98/556199698.db2.gz ZRTRXNKUGBWGSF-SANMLTNESA-N 1 2 493.673 4.456 50 10 JICALO COc1cc(C)c(C)cc1S(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)[N@H+]1CCc2ccccc2C1 ZINC000017010172 556199703 /nfs/dbraw/zinc/19/97/03/556199703.db2.gz ZRTRXNKUGBWGSF-SANMLTNESA-N 1 2 493.673 4.456 50 10 JICALO COc1ccc(-n2c(C)cc(C(=O)C[NH+]3CCC(C(=O)N4CCCCCC4)CC3)c2C)cc1 ZINC000057286349 569595599 /nfs/dbraw/zinc/59/55/99/569595599.db2.gz SMYLYLMHVDFXRZ-UHFFFAOYSA-N 1 2 451.611 4.400 50 10 JICALO COc1ccc([C@H](c2ccc3c(ccc4c(C)cc(=O)oc43)c2O)[NH+]2CCOCC2)c(OC)c1 ZINC000020624959 195191253 /nfs/dbraw/zinc/19/12/53/195191253.db2.gz DAIYASWJUAUQQX-RUZDIDTESA-N 1 2 461.514 4.399 50 10 JICALO CCCCCCN1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3ccccn3c2=O)SC1=S ZINC000008857998 554754482 /nfs/dbraw/zinc/75/44/82/554754482.db2.gz PLHISPJJZWSKON-MNDPQUGUSA-N 1 2 496.662 4.175 50 10 JICALO Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)c(C)c1 ZINC000022666266 555942194 /nfs/dbraw/zinc/94/21/94/555942194.db2.gz VFZMHOMBVMGZRY-HHHXNRCGSA-N 1 2 492.689 4.211 50 10 JICALO CN(C)c1ccc(CNC(=O)C[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000022922002 555975929 /nfs/dbraw/zinc/97/59/29/555975929.db2.gz XLDPLRALIDNJSQ-UHFFFAOYSA-N 1 2 478.587 4.054 50 10 JICALO CN(C)c1ccc(CNC(=O)CN2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000022922002 555975931 /nfs/dbraw/zinc/97/59/31/555975931.db2.gz XLDPLRALIDNJSQ-UHFFFAOYSA-N 1 2 478.587 4.054 50 10 JICALO Cc1cc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)ccc1F ZINC000017011158 556200665 /nfs/dbraw/zinc/20/06/65/556200665.db2.gz GEGJNPSYDGGMRR-MHZLTWQESA-N 1 2 496.652 4.042 50 10 JICALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3nc4ccccc4s3)c3ccco3)CC2)cc1 ZINC000038598153 569805422 /nfs/dbraw/zinc/80/54/22/569805422.db2.gz GCKWIVNJLLFLEO-NRFANRHFSA-N 1 2 462.575 4.191 50 10 JICALO COc1cccc(C[N@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)c1O ZINC000299770769 570175800 /nfs/dbraw/zinc/17/58/00/570175800.db2.gz RBCLXNGWTCKFTF-NRFANRHFSA-N 1 2 468.623 4.404 50 10 JICALO COc1cccc(C[N@@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)c1O ZINC000299770769 570175802 /nfs/dbraw/zinc/17/58/02/570175802.db2.gz RBCLXNGWTCKFTF-NRFANRHFSA-N 1 2 468.623 4.404 50 10 JICALO COc1ccc(/C=C2/SC(=S)N(C[NH+]3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 ZINC000019799232 523412897 /nfs/dbraw/zinc/41/28/97/523412897.db2.gz NJFUWCWDLWKEJQ-DEDYPNTBSA-N 1 2 460.024 4.330 50 10 JICALO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(Br)c2O)N3)C1 ZINC000002368145 554168776 /nfs/dbraw/zinc/16/87/76/554168776.db2.gz QQICFMVNAIKSAC-AWEZNQCLSA-N 1 2 473.190 4.396 50 10 JICALO C[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(Br)c2O)N3)C1 ZINC000002368145 554168777 /nfs/dbraw/zinc/16/87/77/554168777.db2.gz QQICFMVNAIKSAC-AWEZNQCLSA-N 1 2 473.190 4.396 50 10 JICALO CCc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)s1 ZINC000022666297 555942203 /nfs/dbraw/zinc/94/22/03/555942203.db2.gz ZUROSIYCHLPGNI-RUZDIDTESA-N 1 2 498.718 4.218 50 10 JICALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccc(Cl)cc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000016953859 556184784 /nfs/dbraw/zinc/18/47/84/556184784.db2.gz JSZJFZNFAGKIDX-DEOSSOPVSA-N 1 2 493.991 4.371 50 10 JICALO Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000017050904 556211999 /nfs/dbraw/zinc/21/19/99/556211999.db2.gz UHAZBXBMYZDZDR-HHHXNRCGSA-N 1 2 496.652 4.042 50 10 JICALO COc1ccc(Br)cc1C[N@H+](C)Cc1c(O)c(C(=O)N2CCOCC2)cc2ccccc21 ZINC000013121529 556338231 /nfs/dbraw/zinc/33/82/31/556338231.db2.gz JWHTZBCTXKRNAZ-UHFFFAOYSA-N 1 2 499.405 4.421 50 10 JICALO COc1ccc(Br)cc1C[N@@H+](C)Cc1c(O)c(C(=O)N2CCOCC2)cc2ccccc21 ZINC000013121529 556338234 /nfs/dbraw/zinc/33/82/34/556338234.db2.gz JWHTZBCTXKRNAZ-UHFFFAOYSA-N 1 2 499.405 4.421 50 10 JICALO CCOc1ccc([C@@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000022627312 521231166 /nfs/dbraw/zinc/23/11/66/521231166.db2.gz FHXCUSXTBFQZSM-QFIPXVFZSA-N 1 2 479.606 4.124 50 10 JICALO CCCCCN1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3c(C)cccn3c2=O)SC1=S ZINC000008858060 554754808 /nfs/dbraw/zinc/75/48/08/554754808.db2.gz ZJNWUYBXRDZEPZ-CYVLTUHYSA-N 1 2 496.662 4.093 50 10 JICALO COc1ccc(C2=NN(c3ccc(OC)cc3)C(=O)C2=C(C)NCCSCc2[nH]c[nH+]c2C)cc1 ZINC000008992836 554853319 /nfs/dbraw/zinc/85/33/19/554853319.db2.gz YWODDDAXXAHJAM-MOHJPFBDSA-N 1 2 491.617 4.283 50 10 JICALO CCOc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2ccc3c(c2)CCCN3CC)cc1 ZINC000013543473 555489530 /nfs/dbraw/zinc/48/95/30/555489530.db2.gz HWSNJSSPPILWTJ-UHFFFAOYSA-N 1 2 482.694 4.389 50 10 JICALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)Oc3ccccc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000022851362 555957225 /nfs/dbraw/zinc/95/72/25/555957225.db2.gz MWZDTSXWAXXHFZ-DEOSSOPVSA-N 1 2 475.545 4.076 50 10 JICALO O=C(c1cc2ccccc2c(C[NH+]2CCN(Cc3ccc(Cl)s3)CC2)c1O)N1CCOCC1 ZINC000022920377 555974103 /nfs/dbraw/zinc/97/41/03/555974103.db2.gz CKJVXLHHHOYRRI-UHFFFAOYSA-N 1 2 486.037 4.051 50 10 JICALO CCOC(=O)c1c(NC(=O)[C@@H](C)[NH+]2CCN(c3ccc(OC)cc3)CC2)sc2c1CC[C@@H](C)C2 ZINC000012547061 556023721 /nfs/dbraw/zinc/02/37/21/556023721.db2.gz WZNZMWPDVFBKPQ-QZTJIDSGSA-N 1 2 485.650 4.207 50 10 JICALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cccc(C)c3)ccc21 ZINC000015962483 556093280 /nfs/dbraw/zinc/09/32/80/556093280.db2.gz RRENLRDKBVITHW-UHFFFAOYSA-N 1 2 452.668 4.299 50 10 JICALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3cccc(C)c3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000017122609 556219785 /nfs/dbraw/zinc/21/97/85/556219785.db2.gz LUOYRCHYBIJCBH-RUZDIDTESA-N 1 2 473.573 4.026 50 10 JICALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)Oc3ccccc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000022851364 555957127 /nfs/dbraw/zinc/95/71/27/555957127.db2.gz MWZDTSXWAXXHFZ-XMMPIXPASA-N 1 2 475.545 4.076 50 10 JICALO CCOC(=O)c1c(NC(=O)[C@H](C)[NH+]2CCN(c3ccc(OC)cc3)CC2)sc2c1CC[C@@H](C)C2 ZINC000012547062 556023663 /nfs/dbraw/zinc/02/36/63/556023663.db2.gz WZNZMWPDVFBKPQ-MSOLQXFVSA-N 1 2 485.650 4.207 50 10 JICALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3cccc(Cl)c3)c3cccnc3)CC2)cc1 ZINC000056896150 563206165 /nfs/dbraw/zinc/20/61/65/563206165.db2.gz ZPVWRXFBRZSFAZ-XMMPIXPASA-N 1 2 450.970 4.037 50 10 JICALO COc1ccc(C(=O)c2coc3ccc(O)c(C[NH+]4CCN(CC(F)(F)F)CC4)c23)cc1OC ZINC000218613418 569883546 /nfs/dbraw/zinc/88/35/46/569883546.db2.gz GBKLTOKMKMWWHZ-UHFFFAOYSA-N 1 2 478.467 4.067 50 10 JICALO O=C1NC(=O)N(c2cccc3ccccc32)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000019950342 555566905 /nfs/dbraw/zinc/56/69/05/555566905.db2.gz ONLUQGXWMYVFDR-QJOMJCCJSA-N 1 2 454.530 4.401 50 10 JICALO Cc1cccc(N2CC[NH+](CN3C(=O)/C(=C\c4ccc(N(C)C)cc4)SC3=S)CC2)c1 ZINC000015799665 556008060 /nfs/dbraw/zinc/00/80/60/556008060.db2.gz TZKPQUWZOHOWGR-CJLVFECKSA-N 1 2 452.649 4.042 50 10 JICALO Oc1c(I)cc(I)cc1C[NH+]1CCCCCCC1 ZINC000019635030 556359033 /nfs/dbraw/zinc/35/90/33/556359033.db2.gz ZHNQDSYRLBDTQC-UHFFFAOYSA-N 1 2 471.120 4.368 50 10 JICALO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@H](C)NS(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000057015925 569593989 /nfs/dbraw/zinc/59/39/89/569593989.db2.gz HIZXOTCEGJEJHC-UUOWRZLLSA-N 1 2 489.638 4.126 50 10 JICALO O=C(Nc1cccc(N2CC[NH+](CC3CC3)CC2)c1)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000062566591 569611184 /nfs/dbraw/zinc/61/11/84/569611184.db2.gz JGIBEVNERSYADB-UHFFFAOYSA-N 1 2 496.658 4.333 50 10 JICALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cc(F)ccc2F)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000035349285 569681595 /nfs/dbraw/zinc/68/15/95/569681595.db2.gz OFSIRMRMJCIRBG-XMMPIXPASA-N 1 2 471.573 4.109 50 10 JICALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cc(F)ccc2F)[N@H+]2CCc3ccccc3C2)cc1 ZINC000035349285 569681597 /nfs/dbraw/zinc/68/15/97/569681597.db2.gz OFSIRMRMJCIRBG-XMMPIXPASA-N 1 2 471.573 4.109 50 10 JICALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2cc(F)ccc2F)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000035349286 569681711 /nfs/dbraw/zinc/68/17/11/569681711.db2.gz OFSIRMRMJCIRBG-DEOSSOPVSA-N 1 2 471.573 4.109 50 10 JICALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2cc(F)ccc2F)[N@H+]2CCc3ccccc3C2)cc1 ZINC000035349286 569681713 /nfs/dbraw/zinc/68/17/13/569681713.db2.gz OFSIRMRMJCIRBG-DEOSSOPVSA-N 1 2 471.573 4.109 50 10 JICALO Cc1c2ccc(O)c(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2oc(=O)c1-c1ccccc1 ZINC000020761733 195218318 /nfs/dbraw/zinc/21/83/18/195218318.db2.gz DWWWCPBCEMNQEB-QUCCMNQESA-N 1 2 454.526 4.255 50 10 biogenic JICALO Cc1c2ccc(O)c(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2oc(=O)c1-c1ccccc1 ZINC000020761733 195218321 /nfs/dbraw/zinc/21/83/21/195218321.db2.gz DWWWCPBCEMNQEB-QUCCMNQESA-N 1 2 454.526 4.255 50 10 biogenic JICALO COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000021755378 523848775 /nfs/dbraw/zinc/84/87/75/523848775.db2.gz FNYDBVGGPRJKDL-RUZDIDTESA-N 1 2 479.646 4.148 50 10 JICALO COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)[N@H+]1CCc2ccccc2C1 ZINC000021755378 523848780 /nfs/dbraw/zinc/84/87/80/523848780.db2.gz FNYDBVGGPRJKDL-RUZDIDTESA-N 1 2 479.646 4.148 50 10 JICALO O=C(C[NH+]1CCN(c2ccc(OCc3ccccc3)cc2)CC1)Nc1ccc2nsnc2c1 ZINC000013324562 555376488 /nfs/dbraw/zinc/37/64/88/555376488.db2.gz CNPQFZHVEBZBMJ-UHFFFAOYSA-N 1 2 459.575 4.031 50 10 JICALO COc1ccc(N2CC[NH+](CCN[C@H](c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)cc1 ZINC000022937424 555990642 /nfs/dbraw/zinc/99/06/42/555990642.db2.gz SILRNLKOTYJQAQ-SANMLTNESA-N 1 2 487.579 4.386 50 10 JICALO COc1ccc(N2CCN(CC[NH2+][C@H](c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)cc1 ZINC000022937424 555990644 /nfs/dbraw/zinc/99/06/44/555990644.db2.gz SILRNLKOTYJQAQ-SANMLTNESA-N 1 2 487.579 4.386 50 10 JICALO CCCCCN1C(=O)/C(=C\c2c(NCCCn3cc[nH+]c3)nc3c(C)cccn3c2=O)SC1=S ZINC000034871869 569668467 /nfs/dbraw/zinc/66/84/67/569668467.db2.gz ZJNWUYBXRDZEPZ-XDJHFCHBSA-N 1 2 496.662 4.093 50 10 JICALO COc1cc(/C=C/C(=O)Nc2ccc3[nH+]c(N4CCOCC4)cc(C)c3c2)cc(OC)c1OC ZINC000003649731 194349463 /nfs/dbraw/zinc/34/94/63/194349463.db2.gz NZSURHRVEXHEGO-VMPITWQZSA-N 1 2 463.534 4.058 50 10 JICALO O=C(CSc1ncc(-c2ccccc2)n1C[C@H]1CCCO1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000024601418 527068679 /nfs/dbraw/zinc/06/86/79/527068679.db2.gz RXXRSHIQPSYMHL-XMMPIXPASA-N 1 2 476.646 4.166 50 10 JICALO O=C(Cn1ccc2c1cc[nH+]c2SCc1ccccc1)NCc1ccc(N2CCOCC2)cc1 ZINC000033172278 527380249 /nfs/dbraw/zinc/38/02/49/527380249.db2.gz ZHTJXVAOLGHNKY-UHFFFAOYSA-N 1 2 472.614 4.482 50 10 JICALO O=C(c1ccccc1)c1ccc(O)c(C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1O ZINC000032932628 556547939 /nfs/dbraw/zinc/54/79/39/556547939.db2.gz KKLCXADSUGFMAI-UHFFFAOYSA-N 1 2 471.479 4.455 50 10 JICALO O=C(c1ccccc1)c1ccc(O)c(C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1O ZINC000032932628 556547940 /nfs/dbraw/zinc/54/79/40/556547940.db2.gz KKLCXADSUGFMAI-UHFFFAOYSA-N 1 2 471.479 4.455 50 10 JICALO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@H](C)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000057015913 569593977 /nfs/dbraw/zinc/59/39/77/569593977.db2.gz JHJHEYROHAVYHK-NBGIEHNGSA-N 1 2 485.675 4.295 50 10 JICALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(F)cc2F)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000035243951 569678795 /nfs/dbraw/zinc/67/87/95/569678795.db2.gz OPZTWTMSNZSJBD-DEOSSOPVSA-N 1 2 471.573 4.109 50 10 JICALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(F)cc2F)[N@H+]2CCc3ccccc3C2)cc1 ZINC000035243951 569678796 /nfs/dbraw/zinc/67/87/96/569678796.db2.gz OPZTWTMSNZSJBD-DEOSSOPVSA-N 1 2 471.573 4.109 50 10 JICALO O=C(c1ccco1)c1coc2ccc(O)c(C[NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)c12 ZINC000218084318 569882650 /nfs/dbraw/zinc/88/26/50/569882650.db2.gz ARLYJAQTFQCVQV-UHFFFAOYSA-N 1 2 460.486 4.009 50 10 biogenic JICALO CC[C@@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CC[N@@H+](Cc1c(O)ccc3ccccc31)C2 ZINC000299772103 570176021 /nfs/dbraw/zinc/17/60/21/570176021.db2.gz ZGSSRBTWYYGTPR-OAHLLOKOSA-N 1 2 488.631 4.029 50 10 JICALO CC[C@@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CC[N@H+](Cc1c(O)ccc3ccccc31)C2 ZINC000299772103 570176022 /nfs/dbraw/zinc/17/60/22/570176022.db2.gz ZGSSRBTWYYGTPR-OAHLLOKOSA-N 1 2 488.631 4.029 50 10 JICALO CCNC(=O)c1cccc(CSc2nc(N3CCN(c4ccc(OC)cc4)CC3)cc(C)[nH+]2)c1 ZINC000036053863 519899755 /nfs/dbraw/zinc/89/97/55/519899755.db2.gz PQTQJEXXEGYWOW-UHFFFAOYSA-N 1 2 477.634 4.162 50 10 JICALO CN1CCc2cc([C@H](CNC(=O)Cc3ccc(-c4ccccc4)cc3)[NH+]3CCOCC3)ccc21 ZINC000022733387 523999498 /nfs/dbraw/zinc/99/94/98/523999498.db2.gz QNPWGCIDKCHAJG-NDEPHWFRSA-N 1 2 455.602 4.078 50 10 JICALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(C)cc1)[NH+]1CCN(c3ccc(OC)cc3)CC1)S2 ZINC000022854977 555962077 /nfs/dbraw/zinc/96/20/77/555962077.db2.gz QCVCOQRQJBODJQ-JOCHJYFZSA-N 1 2 463.607 4.287 50 10 JICALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc(Cl)c2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914885 556179354 /nfs/dbraw/zinc/17/93/54/556179354.db2.gz XBGRGLVLLJSOMF-SANMLTNESA-N 1 2 499.080 4.248 50 10 JICALO Cc1cc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)ccc1F ZINC000017011155 556200676 /nfs/dbraw/zinc/20/06/76/556200676.db2.gz GEGJNPSYDGGMRR-HHHXNRCGSA-N 1 2 496.652 4.042 50 10 JICALO Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1C ZINC000017053076 556213724 /nfs/dbraw/zinc/21/37/24/556213724.db2.gz HLQOFBQOARNWDZ-MUUNZHRXSA-N 1 2 492.689 4.211 50 10 JICALO O=C(NCc1ccccc1)c1cc2ccccc2c(C[NH+]2CCN(C(=O)c3cccs3)CC2)c1O ZINC000013110245 556311640 /nfs/dbraw/zinc/31/16/40/556311640.db2.gz TWPMOVFTPZBASY-UHFFFAOYSA-N 1 2 485.609 4.495 50 10 JICALO COc1ccc(N2CC[NH+]([C@@H](CNS(=O)(=O)c3c(C)cc(C)cc3C)c3ccco3)CC2)cc1 ZINC000056946363 563206406 /nfs/dbraw/zinc/20/64/06/563206406.db2.gz LVJPFWSEGMGTSB-DEOSSOPVSA-N 1 2 483.634 4.055 50 10 JICALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2F)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000035243949 569678811 /nfs/dbraw/zinc/67/88/11/569678811.db2.gz OPZTWTMSNZSJBD-XMMPIXPASA-N 1 2 471.573 4.109 50 10 JICALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2F)[N@H+]2CCc3ccccc3C2)cc1 ZINC000035243949 569678812 /nfs/dbraw/zinc/67/88/12/569678812.db2.gz OPZTWTMSNZSJBD-XMMPIXPASA-N 1 2 471.573 4.109 50 10 JICALO CCCCOc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc1 ZINC000016838284 520869787 /nfs/dbraw/zinc/86/97/87/520869787.db2.gz DUJCVBUSMKJESL-AREMUKBSSA-N 1 2 451.611 4.051 50 10 JICALO COc1ccc(OC)c([C@H]2CCC[N@@H+]2Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)c1 ZINC000014237239 555739602 /nfs/dbraw/zinc/73/96/02/555739602.db2.gz PEIVOMNHRGPHAD-RUZDIDTESA-N 1 2 476.573 4.372 50 10 JICALO COc1ccc(OC)c([C@H]2CCC[N@H+]2Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)c1 ZINC000014237239 555739606 /nfs/dbraw/zinc/73/96/06/555739606.db2.gz PEIVOMNHRGPHAD-RUZDIDTESA-N 1 2 476.573 4.372 50 10 JICALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3cccc(C)c3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000017122604 556219918 /nfs/dbraw/zinc/21/99/18/556219918.db2.gz LUOYRCHYBIJCBH-VWLOTQADSA-N 1 2 473.573 4.026 50 10 JICALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)COc3ccc(Cl)cc3)c3ccco3)CC2)cc1 ZINC000056946027 569592911 /nfs/dbraw/zinc/59/29/11/569592911.db2.gz QURGLGLYRIDKJM-QHCPKHFHSA-N 1 2 469.969 4.000 50 10 JICALO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@H](C)NS(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000057015928 569593979 /nfs/dbraw/zinc/59/39/79/569593979.db2.gz HIZXOTCEGJEJHC-MHECFPHRSA-N 1 2 489.638 4.126 50 10 JICALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)Nc3c(F)cccc3F)c3ccco3)CC2)cc1 ZINC000038620018 569805496 /nfs/dbraw/zinc/80/54/96/569805496.db2.gz JXBVUZFAYLAVKR-NRFANRHFSA-N 1 2 456.493 4.251 50 10 JICALO CCOc1cc2[nH]c(=S)n(CCC[NH+]3CCN(c4ccc(OC)cc4)CC3)c(=O)c2cc1OCC ZINC000020644595 195194494 /nfs/dbraw/zinc/19/44/94/195194494.db2.gz ROEPCUBKZTZITB-UHFFFAOYSA-N 1 2 498.649 4.077 50 10 JICALO C[N@H+](CCc1ccccc1)Cc1cc(I)cc(I)c1O ZINC000016662719 522953841 /nfs/dbraw/zinc/95/38/41/522953841.db2.gz KLBIDGXHXITEMS-UHFFFAOYSA-N 1 2 493.126 4.276 50 10 JICALO C[N@@H+](CCc1ccccc1)Cc1cc(I)cc(I)c1O ZINC000016662719 522953850 /nfs/dbraw/zinc/95/38/50/522953850.db2.gz KLBIDGXHXITEMS-UHFFFAOYSA-N 1 2 493.126 4.276 50 10 JICALO CCc1nc2n(n1)C(=O)C([C@H](c1cccc(C)c1)[NH+]1CCN(c3ccc(OC)cc3)CC1)S2 ZINC000022854971 555962172 /nfs/dbraw/zinc/96/21/72/555962172.db2.gz ZBQQLZFXSLARDG-QFIPXVFZSA-N 1 2 463.607 4.287 50 10 JICALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccc(C)c(C)c3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000017052566 556213418 /nfs/dbraw/zinc/21/34/18/556213418.db2.gz NAJOVABORZPBBQ-AREMUKBSSA-N 1 2 487.600 4.334 50 10 JICALO Cc1[nH+]c[nH]c1CSCCNC(=O)c1ccc2c(c1)NC(=O)C(=Cc1cccc(Cl)c1)O2 ZINC000032984029 569607254 /nfs/dbraw/zinc/60/72/54/569607254.db2.gz LQKHOVWDPHLAOD-FBHDLOMBSA-N 1 2 468.966 4.407 50 10 JICALO CCOC(=O)c1[nH]c2ccc(F)cc2c1/N=N/N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020029038 555604437 /nfs/dbraw/zinc/60/44/37/555604437.db2.gz SJSLGMJFVBPZOR-CYYJNZCTSA-N 1 2 453.474 4.029 50 10 JICALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)Nc3ccccc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000022851356 555957291 /nfs/dbraw/zinc/95/72/91/555957291.db2.gz RAAJFRBASOHCSX-XMMPIXPASA-N 1 2 474.561 4.109 50 10 JICALO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@@H](C)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000057015915 569593973 /nfs/dbraw/zinc/59/39/73/569593973.db2.gz JHJHEYROHAVYHK-CJFMBICVSA-N 1 2 485.675 4.295 50 10 JICALO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@@H](C)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000057015911 569593991 /nfs/dbraw/zinc/59/39/91/569593991.db2.gz JHJHEYROHAVYHK-NLFFAJNJSA-N 1 2 485.675 4.295 50 10 JICALO CCOC(=O)c1c(COc2ccc(OC)cc2)n(C)c2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000012413717 521406627 /nfs/dbraw/zinc/40/66/27/521406627.db2.gz VUGJXVVUMMNJST-UHFFFAOYSA-N 1 2 491.382 4.472 50 10 JICALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccccc3C)ccc21 ZINC000015962026 556093194 /nfs/dbraw/zinc/09/31/94/556093194.db2.gz WTAXWHKRKCFMDY-UHFFFAOYSA-N 1 2 452.668 4.299 50 10 JICALO COc1ccc(C(=O)c2coc3ccc(O)c(C[NH+]4CCN(C(=O)OC(C)(C)C)CC4)c23)cc1OC ZINC000218457163 569883325 /nfs/dbraw/zinc/88/33/25/569883325.db2.gz DGYGZSINDQCHMX-UHFFFAOYSA-N 1 2 496.560 4.439 50 10 JICALO