smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc(OCC)c1OCC ZINC000022733448 520662492 /nfs/dbraw/zinc/66/24/92/520662492.db2.gz YVOSCBYGNWFYRI-XMMPIXPASA-N 1 2 497.636 3.678 50 10 JHCALO CC(C)CCN1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3ccccn3c2=O)SC1=S ZINC000008857997 554754605 /nfs/dbraw/zinc/75/46/05/554754605.db2.gz CHIQBNCJWKEMMD-JXAWBTAJSA-N 1 2 482.635 3.641 50 10 JHCALO C[NH+](C)c1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1 ZINC000015823097 556011405 /nfs/dbraw/zinc/01/14/05/556011405.db2.gz FRRIDELYYITOOI-XSFVSMFZSA-N 1 2 479.334 3.972 50 10 JHCALO COc1ccc(N2CC[NH+]([C@H](CNS(=O)(=O)c3ccccc3)c3ccccc3)CC2)cc1 ZINC000020441550 524434782 /nfs/dbraw/zinc/43/47/82/524434782.db2.gz YYBDIJLGBFZCCM-RUZDIDTESA-N 1 2 451.592 3.537 50 10 JHCALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc(F)c2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914903 556179416 /nfs/dbraw/zinc/17/94/16/556179416.db2.gz SLSJAPZULGQWRP-SANMLTNESA-N 1 2 482.625 3.734 50 10 JHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccc(F)cc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000016953865 556184804 /nfs/dbraw/zinc/18/48/04/556184804.db2.gz DGCIUTMNHPAHTH-XMMPIXPASA-N 1 2 477.536 3.856 50 10 JHCALO COc1ccc(N2CC[NH+]([C@@H](CNS(=O)(=O)c3ccc(Cl)cc3)c3ccco3)CC2)cc1 ZINC000016953901 556185152 /nfs/dbraw/zinc/18/51/52/556185152.db2.gz IYNBHBCRLFZTRW-QFIPXVFZSA-N 1 2 475.998 3.783 50 10 JHCALO Cc1cc(C(=O)C[N@H+](Cc2ccc(F)cc2)C2CC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000008707014 569594679 /nfs/dbraw/zinc/59/46/79/569594679.db2.gz ROMXZWVLVKKWCD-UHFFFAOYSA-N 1 2 455.555 3.728 50 10 JHCALO Cc1cc(C(=O)C[N@@H+](Cc2ccc(F)cc2)C2CC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000008707014 569594680 /nfs/dbraw/zinc/59/46/80/569594680.db2.gz ROMXZWVLVKKWCD-UHFFFAOYSA-N 1 2 455.555 3.728 50 10 JHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccc4nsnc4c3)c3ccco3)CC2)cc1 ZINC000038598161 569805415 /nfs/dbraw/zinc/80/54/15/569805415.db2.gz GGQRQHUPDBKKEQ-QFIPXVFZSA-N 1 2 463.563 3.586 50 10 JHCALO Cc1cc(C(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000022038395 555865618 /nfs/dbraw/zinc/86/56/18/555865618.db2.gz JNVQPUHEXJNEOI-UHFFFAOYSA-N 1 2 475.545 3.552 50 10 JHCALO COc1ccc([C@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000023157319 556025810 /nfs/dbraw/zinc/02/58/10/556025810.db2.gz XZPHOUQNJVXSMD-OAQYLSRUSA-N 1 2 465.579 3.734 50 10 JHCALO COc1cccc([C@H](c2ccc(C)cc2)[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1O ZINC000012976641 556169355 /nfs/dbraw/zinc/16/93/55/556169355.db2.gz GCQSGJLCLDRNMX-DEOSSOPVSA-N 1 2 470.566 3.944 50 10 JHCALO COc1ccc(N2CC[NH+](CC(=O)N3CCC(c4nc5ccccc5s4)CC3)CC2)cc1 ZINC000057293258 569596018 /nfs/dbraw/zinc/59/60/18/569596018.db2.gz VYUNTDNTDDIZHX-UHFFFAOYSA-N 1 2 450.608 3.833 50 10 JHCALO COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000090485757 569720937 /nfs/dbraw/zinc/72/09/37/569720937.db2.gz JGDDNIGCAFQWJI-VWLOTQADSA-N 1 2 489.572 3.726 50 10 JHCALO COC(=O)C[C@H](c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O)C1CCCCC1 ZINC000253396392 570096019 /nfs/dbraw/zinc/09/60/19/570096019.db2.gz BBEUZYQHCVXMSP-QHCPKHFHSA-N 1 2 484.593 3.903 50 10 JHCALO CCOc1ccc(C[N@@H+]2CCc3nc(N4CCN(c5ccc(OC)cc5)CC4)ncc3C2)cc1 ZINC000021039484 195270340 /nfs/dbraw/zinc/27/03/40/195270340.db2.gz IMJBENDJCWYFRO-UHFFFAOYSA-N 1 2 459.594 3.769 50 10 JHCALO CCOc1ccc(C[N@H+]2CCc3nc(N4CCN(c5ccc(OC)cc5)CC4)ncc3C2)cc1 ZINC000021039484 195270342 /nfs/dbraw/zinc/27/03/42/195270342.db2.gz IMJBENDJCWYFRO-UHFFFAOYSA-N 1 2 459.594 3.769 50 10 JHCALO O=C1/C(=C\c2c(=O)n3ccccc3nc2NCCCn2cc[nH+]c2)SC(=S)N1C1CCCCC1 ZINC000023042573 556001709 /nfs/dbraw/zinc/00/17/09/556001709.db2.gz KFJFVUTZRSXENX-XDJHFCHBSA-N 1 2 494.646 3.927 50 10 JHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3cccc(F)c3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000016953877 556185140 /nfs/dbraw/zinc/18/51/40/556185140.db2.gz ZTEXDPFAAIOZME-XMMPIXPASA-N 1 2 477.536 3.856 50 10 JHCALO COc1ccc(N2CC[NH+]([C@H](CNS(=O)(=O)c3ccc(Cl)cc3)c3ccco3)CC2)cc1 ZINC000016953903 556185179 /nfs/dbraw/zinc/18/51/79/556185179.db2.gz IYNBHBCRLFZTRW-JOCHJYFZSA-N 1 2 475.998 3.783 50 10 JHCALO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@H](C)NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000057015906 563206465 /nfs/dbraw/zinc/20/64/65/563206465.db2.gz IFHDQENOIOFWNT-YADARESESA-N 1 2 471.648 3.987 50 10 JHCALO COc1ccc(N2CCN(c3c(C(=O)N4CCSCC4)c[nH+]c4ccc(F)cc43)CC2)cc1 ZINC000072328419 569702564 /nfs/dbraw/zinc/70/25/64/569702564.db2.gz JDZBQBSIIJURFF-UHFFFAOYSA-N 1 2 466.582 3.898 50 10 JHCALO COc1cc(Br)cc([C@@H](c2ccccc2)[NH+]2CCN([C@@H](C)C(=O)NC3CC3)CC2)c1O ZINC000095948661 569731298 /nfs/dbraw/zinc/73/12/98/569731298.db2.gz QQMRQYDLHPOYTP-KSFYIVLOSA-N 1 2 488.426 3.537 50 10 JHCALO COc1cc(Br)cc([C@@H](c2ccccc2)N2CC[NH+]([C@@H](C)C(=O)NC3CC3)CC2)c1O ZINC000095948661 569731299 /nfs/dbraw/zinc/73/12/99/569731299.db2.gz QQMRQYDLHPOYTP-KSFYIVLOSA-N 1 2 488.426 3.537 50 10 JHCALO CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)C[C@H]1C ZINC000245247583 570059469 /nfs/dbraw/zinc/05/94/69/570059469.db2.gz WPBOJNSCFPDRDA-GOSISDBHSA-N 1 2 494.592 3.901 50 10 JHCALO CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)C[C@H]1C ZINC000245247583 570059470 /nfs/dbraw/zinc/05/94/70/570059470.db2.gz WPBOJNSCFPDRDA-GOSISDBHSA-N 1 2 494.592 3.901 50 10 JHCALO CCCCN1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3c(C)cccn3c2=O)SC1=S ZINC000009327333 194692232 /nfs/dbraw/zinc/69/22/32/194692232.db2.gz IWYDYUGIPOKUHF-JXAWBTAJSA-N 1 2 482.635 3.703 50 10 JHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccccc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000020614520 195186515 /nfs/dbraw/zinc/18/65/15/195186515.db2.gz DCEPRLPIRHGOON-XMMPIXPASA-N 1 2 459.546 3.717 50 10 JHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccccc3F)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000020614494 195186673 /nfs/dbraw/zinc/18/66/73/195186673.db2.gz BLLWIDFZMFQCAS-XMMPIXPASA-N 1 2 477.536 3.856 50 10 JHCALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(OC)cc1)[NH+]1CCN(c3ccc(OC)cc3)CC1)S2 ZINC000022854990 555962425 /nfs/dbraw/zinc/96/24/25/555962425.db2.gz AZXGETWXJYWWLC-QFIPXVFZSA-N 1 2 479.606 3.988 50 10 JHCALO Cc1ccc(-c2cnc(SCC(=O)NC[C@@H]3C[N@H+](Cc4ccccc4)CCO3)n2C)cc1 ZINC000012506731 555991196 /nfs/dbraw/zinc/99/11/96/555991196.db2.gz GSACCFXCTFVDQH-JOCHJYFZSA-N 1 2 450.608 3.505 50 10 JHCALO Cc1ccc(-c2cnc(SCC(=O)NC[C@@H]3C[N@@H+](Cc4ccccc4)CCO3)n2C)cc1 ZINC000012506731 555991198 /nfs/dbraw/zinc/99/11/98/555991198.db2.gz GSACCFXCTFVDQH-JOCHJYFZSA-N 1 2 450.608 3.505 50 10 JHCALO Cc1cccc(N2CC[NH+](Cc3c(O)c(C(=O)N4CCOCC4)cc4ccccc43)CC2)c1C ZINC000023936803 556102986 /nfs/dbraw/zinc/10/29/86/556102986.db2.gz ZUNRTIPGWYVHOY-UHFFFAOYSA-N 1 2 459.590 3.957 50 10 JHCALO CCn1c(C[NH+]2CCN(c3ccc(OC)cc3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000023967679 556107297 /nfs/dbraw/zinc/10/72/97/556107297.db2.gz CSKARKGQRKSTAZ-UHFFFAOYSA-N 1 2 497.665 3.562 50 10 JHCALO O=S(=O)(c1cccs1)N1CC[NH+](Cc2c(O)ccc3cc(Br)ccc32)CC1 ZINC000025719087 556231452 /nfs/dbraw/zinc/23/14/52/556231452.db2.gz DHHJNXKPPIJERM-UHFFFAOYSA-N 1 2 467.410 3.876 50 10 JHCALO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3cc4oc5ccccc5c4cc3O)CC2)cc1 ZINC000013073215 556272522 /nfs/dbraw/zinc/27/25/22/556272522.db2.gz UXLDNWIMWBUMKE-UHFFFAOYSA-N 1 2 452.532 3.807 50 10 JHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@H+](C)C[C@H](c1ccco1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000106015476 569853631 /nfs/dbraw/zinc/85/36/31/569853631.db2.gz YOKBRXJEWBYJIW-GAZXMLTASA-N 1 2 497.573 3.712 50 10 JHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@@H+](C)C[C@H](c1ccco1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000106015476 569853632 /nfs/dbraw/zinc/85/36/32/569853632.db2.gz YOKBRXJEWBYJIW-GAZXMLTASA-N 1 2 497.573 3.712 50 10 JHCALO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@H](C)NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000057015903 563206425 /nfs/dbraw/zinc/20/64/25/563206425.db2.gz IFHDQENOIOFWNT-CYFREDJKSA-N 1 2 471.648 3.987 50 10 JHCALO CCOC(=O)CCc1c(C)c2ccc(O)c(C[NH2+]Cc3ccc(OC)c(OC)c3)c2oc1=O ZINC000012891610 195173336 /nfs/dbraw/zinc/17/33/36/195173336.db2.gz KDIDIMAVONKXQJ-UHFFFAOYSA-N 1 2 455.507 3.610 50 10 biogenic JHCALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)CC2)cc1 ZINC000057548143 195350756 /nfs/dbraw/zinc/35/07/56/195350756.db2.gz HFPUOWUDBJNPLC-NRFANRHFSA-N 1 2 472.589 3.947 50 10 JHCALO O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCCn2cc[nH+]c2)SC(=S)N1C1CCCCC1 ZINC000008859811 554756397 /nfs/dbraw/zinc/75/63/97/554756397.db2.gz KFJFVUTZRSXENX-CYVLTUHYSA-N 1 2 494.646 3.927 50 10 JHCALO O=C1/C(=C/N(CC[NH+]2CCOCC2)Cc2ccccc2F)SC(=S)N1c1ccccc1 ZINC000013692228 555586839 /nfs/dbraw/zinc/58/68/39/555586839.db2.gz RGAWOXHBUFIWIS-FXBPSFAMSA-N 1 2 457.596 3.866 50 10 JHCALO COc1ccc(-n2c(/C=C/N(C)C)c([N+](=O)[O-])c3ccc(O)c(C[NH+]4CCOCC4)c32)cc1 ZINC000022146835 555881789 /nfs/dbraw/zinc/88/17/89/555881789.db2.gz YPQMYQKFVYGMMW-ZHACJKMWSA-N 1 2 452.511 3.617 50 10 JHCALO C[N@@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000012609049 195053370 /nfs/dbraw/zinc/05/33/70/195053370.db2.gz KKKKQVSIMVOTAE-GDLZYMKVSA-N 1 2 484.600 3.603 50 10 JHCALO C[N@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000012609049 195053372 /nfs/dbraw/zinc/05/33/72/195053372.db2.gz KKKKQVSIMVOTAE-GDLZYMKVSA-N 1 2 484.600 3.603 50 10 JHCALO CN(C)c1ccc(CNC(=O)[C@H]2CCCN(c3[nH]c4ccc(Br)cc4[nH+]3)C2)cc1 ZINC000033071347 522203674 /nfs/dbraw/zinc/20/36/74/522203674.db2.gz LJSXFQQYJBWHAX-INIZCTEOSA-N 1 2 456.388 3.924 50 10 JHCALO CN1CCCc2cc([C@H](CNC(=O)c3ccc(Br)cc3)[NH+]3CCOCC3)ccc21 ZINC000016838327 523864808 /nfs/dbraw/zinc/86/48/08/523864808.db2.gz CHIDEQUOUVOJEP-QFIPXVFZSA-N 1 2 458.400 3.635 50 10 JHCALO COc1ccc(N2CC[NH+]([C@@H](CNS(=O)(=O)c3ccccc3)c3ccccc3)CC2)cc1 ZINC000020441545 524432855 /nfs/dbraw/zinc/43/28/55/524432855.db2.gz YYBDIJLGBFZCCM-VWLOTQADSA-N 1 2 451.592 3.537 50 10 JHCALO CC[C@@H](C)N1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3c(C)cccn3c2=O)SC1=S ZINC000008834818 554733063 /nfs/dbraw/zinc/73/30/63/554733063.db2.gz YIWBXRFAAPBTJM-OKSBFYSISA-N 1 2 482.635 3.701 50 10 JHCALO Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000017050910 556211923 /nfs/dbraw/zinc/21/19/23/556211923.db2.gz VWBNAHBSIPOHRO-HHHXNRCGSA-N 1 2 478.662 3.903 50 10 JHCALO O=C(Nc1ccccc1)[C@@H]1CCC[N@@H+](Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)C1 ZINC000028812289 556342004 /nfs/dbraw/zinc/34/20/04/556342004.db2.gz HOMQMCGLNVZNNU-OAQYLSRUSA-N 1 2 473.573 3.869 50 10 JHCALO O=C(Nc1ccccc1)[C@@H]1CCC[N@H+](Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)C1 ZINC000028812289 556342009 /nfs/dbraw/zinc/34/20/09/556342009.db2.gz HOMQMCGLNVZNNU-OAQYLSRUSA-N 1 2 473.573 3.869 50 10 JHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@H+](C)C[C@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000035808635 569712060 /nfs/dbraw/zinc/71/20/60/569712060.db2.gz YOKBRXJEWBYJIW-CQLNOVPUSA-N 1 2 497.573 3.712 50 10 JHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@@H+](C)C[C@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000035808635 569712061 /nfs/dbraw/zinc/71/20/61/569712061.db2.gz YOKBRXJEWBYJIW-CQLNOVPUSA-N 1 2 497.573 3.712 50 10 JHCALO COc1ccc(N2C(=O)NC(=O)C(=CNCCC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000102708938 569816859 /nfs/dbraw/zinc/81/68/59/569816859.db2.gz CDJAOSRCDONTPK-HAVVHWLPSA-N 1 2 462.550 3.894 50 10 JHCALO COc1cccc2c(O)c([C@@H](c3cc(OC)c(OC)c(OC)c3)N3CC[NH+](C)CC3)ccc12 ZINC000020650599 195195926 /nfs/dbraw/zinc/19/59/26/195195926.db2.gz GCOVQPILSGBZPY-XMMPIXPASA-N 1 2 452.551 3.917 50 10 JHCALO CCOc1ccc(Nc2nc(N3CCCC3)[nH+]c(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000000756819 553777965 /nfs/dbraw/zinc/77/79/65/553777965.db2.gz GVQPBZYJLZEXPD-UHFFFAOYSA-N 1 2 475.597 3.949 50 10 JHCALO CC[C@H](C)N1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3c(C)cccn3c2=O)SC1=S ZINC000008834819 554733033 /nfs/dbraw/zinc/73/30/33/554733033.db2.gz YIWBXRFAAPBTJM-CQUHBBLWSA-N 1 2 482.635 3.701 50 10 JHCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000009348226 555114334 /nfs/dbraw/zinc/11/43/34/555114334.db2.gz IDONCIXJHONPDF-QGOAFFKASA-N 1 2 457.328 3.874 50 10 JHCALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)CC2)cc1 ZINC000009662634 555369081 /nfs/dbraw/zinc/36/90/81/555369081.db2.gz GPQCVTCZWFPIQP-VWLOTQADSA-N 1 2 457.530 3.942 50 10 JHCALO C[N@@H+]1CCc2c(sc3nc(NNC(=S)Nc4ccccc4)n(-c4ccccc4)c(=O)c32)C1 ZINC000019939644 555557804 /nfs/dbraw/zinc/55/78/04/555557804.db2.gz YKMKPAZKIFWYKD-UHFFFAOYSA-N 1 2 462.604 3.749 50 10 JHCALO C[N@H+]1CCc2c(sc3nc(NNC(=S)Nc4ccccc4)n(-c4ccccc4)c(=O)c32)C1 ZINC000019939644 555557805 /nfs/dbraw/zinc/55/78/05/555557805.db2.gz YKMKPAZKIFWYKD-UHFFFAOYSA-N 1 2 462.604 3.749 50 10 JHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3cccs3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000022851377 555957284 /nfs/dbraw/zinc/95/72/84/555957284.db2.gz BUQKXNHWQOGJOI-NRFANRHFSA-N 1 2 465.575 3.779 50 10 JHCALO COc1cccc([C@@H](c2ccc(C)cc2)[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1O ZINC000012976643 556169338 /nfs/dbraw/zinc/16/93/38/556169338.db2.gz GCQSGJLCLDRNMX-XMMPIXPASA-N 1 2 470.566 3.944 50 10 JHCALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914939 556179334 /nfs/dbraw/zinc/17/93/34/556179334.db2.gz LFNAZXUTJBAJRU-AREMUKBSSA-N 1 2 464.635 3.594 50 10 JHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccccc3F)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000020614492 195186604 /nfs/dbraw/zinc/18/66/04/195186604.db2.gz BLLWIDFZMFQCAS-DEOSSOPVSA-N 1 2 477.536 3.856 50 10 JHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccc(F)c(F)c3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000020614514 195186610 /nfs/dbraw/zinc/18/66/10/195186610.db2.gz XUWOCFINZHXOMX-XMMPIXPASA-N 1 2 495.526 3.995 50 10 JHCALO CN1CCCc2cc([C@@H](CNC(=O)c3ccccc3Br)[NH+]3CCOCC3)ccc21 ZINC000016838352 523864515 /nfs/dbraw/zinc/86/45/15/523864515.db2.gz UKQRHSFJVADIGD-JOCHJYFZSA-N 1 2 458.400 3.635 50 10 JHCALO COc1ccc(Nc2nc(N3CCCC3)[nH+]c(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000000756818 553777957 /nfs/dbraw/zinc/77/79/57/553777957.db2.gz RUFJHWRHANSUKU-UHFFFAOYSA-N 1 2 461.570 3.559 50 10 JHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3cc(OC)c(OC)c(OC)c3)c3ccco3)CC2)cc1 ZINC000056946017 569592928 /nfs/dbraw/zinc/59/29/28/569592928.db2.gz VGWCKQLKLHTOHP-QFIPXVFZSA-N 1 2 495.576 3.607 50 10 JHCALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000033931781 569637953 /nfs/dbraw/zinc/63/79/53/569637953.db2.gz XHOQLMWIDZQDGX-MRXNPFEDSA-N 1 2 468.529 3.642 50 10 JHCALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000033931781 569637955 /nfs/dbraw/zinc/63/79/55/569637955.db2.gz XHOQLMWIDZQDGX-MRXNPFEDSA-N 1 2 468.529 3.642 50 10 JHCALO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Br)c2O)N3)C1 ZINC000001261638 194080946 /nfs/dbraw/zinc/08/09/46/194080946.db2.gz QQICFMVNAIKSAC-CQSZACIVSA-N 1 2 473.190 3.821 50 10 JHCALO C[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Br)c2O)N3)C1 ZINC000001261638 194080949 /nfs/dbraw/zinc/08/09/49/194080949.db2.gz QQICFMVNAIKSAC-CQSZACIVSA-N 1 2 473.190 3.821 50 10 JHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccccc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000020614518 195186530 /nfs/dbraw/zinc/18/65/30/195186530.db2.gz DCEPRLPIRHGOON-DEOSSOPVSA-N 1 2 459.546 3.717 50 10 JHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3cccc(OC)c3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000020614503 195186775 /nfs/dbraw/zinc/18/67/75/195186775.db2.gz GBTDPPDQODSNRR-VWLOTQADSA-N 1 2 489.572 3.726 50 10 JHCALO CN(C)c1ccc(CNC(=O)[C@@H]2CCCN(c3[nH]c4ccc(Br)cc4[nH+]3)C2)cc1 ZINC000033071345 522199592 /nfs/dbraw/zinc/19/95/92/522199592.db2.gz LJSXFQQYJBWHAX-MRXNPFEDSA-N 1 2 456.388 3.924 50 10 JHCALO CCCCCN1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3ccccn3c2=O)SC1=S ZINC000008738220 554639810 /nfs/dbraw/zinc/63/98/10/554639810.db2.gz IOXPDSUXHQNLIT-SDXDJHTJSA-N 1 2 482.635 3.785 50 10 JHCALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914769 556179402 /nfs/dbraw/zinc/17/94/02/556179402.db2.gz JGAJLVSVRBNXCN-AREMUKBSSA-N 1 2 482.625 3.734 50 10 JHCALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccs2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016914996 556179745 /nfs/dbraw/zinc/17/97/45/556179745.db2.gz MXNVMYTWKUPTSR-HSZRJFAPSA-N 1 2 488.654 3.795 50 10 JHCALO COc1ccc(N2CC[NH+]([C@@H](CNS(=O)(=O)c3c(C)cc(C)cc3C)c3cccnc3)CC2)cc1 ZINC000056896365 569592236 /nfs/dbraw/zinc/59/22/36/569592236.db2.gz FXGZSLOQZLZDTO-SANMLTNESA-N 1 2 494.661 3.857 50 10 JHCALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000057054206 569594015 /nfs/dbraw/zinc/59/40/15/569594015.db2.gz CGWOUQBLPBCFOH-HNNXBMFYSA-N 1 2 470.957 3.766 50 10 JHCALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000057054206 569594016 /nfs/dbraw/zinc/59/40/16/569594016.db2.gz CGWOUQBLPBCFOH-HNNXBMFYSA-N 1 2 470.957 3.766 50 10 JHCALO CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)C[C@@H]1C ZINC000061943446 569609460 /nfs/dbraw/zinc/60/94/60/569609460.db2.gz WPBOJNSCFPDRDA-SFHVURJKSA-N 1 2 494.592 3.901 50 10 JHCALO CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)C[C@@H]1C ZINC000061943446 569609461 /nfs/dbraw/zinc/60/94/61/569609461.db2.gz WPBOJNSCFPDRDA-SFHVURJKSA-N 1 2 494.592 3.901 50 10 JHCALO COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)C2=C(C)NCCc2c[nH]c[nH+]2)cc1 ZINC000095483241 569725162 /nfs/dbraw/zinc/72/51/62/569725162.db2.gz CSECJSXJELEQQS-QNGOZBTKSA-N 1 2 458.547 3.885 50 10 JHCALO COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)C2=C(C)NCCc2c[nH+]c[nH]2)cc1 ZINC000095483241 569725163 /nfs/dbraw/zinc/72/51/63/569725163.db2.gz CSECJSXJELEQQS-QNGOZBTKSA-N 1 2 458.547 3.885 50 10 JHCALO O=c1cc(-c2cc3cc(Br)ccc3oc2=O)c2ccc(O)c(C[NH+]3CCOCC3)c2o1 ZINC000020611317 195185144 /nfs/dbraw/zinc/18/51/44/195185144.db2.gz FIACVWPVEKBOGU-UHFFFAOYSA-N 1 2 484.302 3.867 50 10 biogenic JHCALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)CC2)cc1 ZINC000057548151 195350692 /nfs/dbraw/zinc/35/06/92/195350692.db2.gz HFPUOWUDBJNPLC-OAQYLSRUSA-N 1 2 472.589 3.947 50 10 JHCALO CN1CCCc2cc([C@@H](CNC(=O)c3ccc(Br)cc3)[NH+]3CCOCC3)ccc21 ZINC000016838325 523864621 /nfs/dbraw/zinc/86/46/21/523864621.db2.gz CHIDEQUOUVOJEP-JOCHJYFZSA-N 1 2 458.400 3.635 50 10 JHCALO COc1ccc2ccc(O)c(C[NH+]3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)c2c1 ZINC000016695013 525648246 /nfs/dbraw/zinc/64/82/46/525648246.db2.gz JMWOWFJFYAFXMT-UHFFFAOYSA-N 1 2 497.436 3.885 50 10 JHCALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccc(F)c2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914898 556179513 /nfs/dbraw/zinc/17/95/13/556179513.db2.gz SLSJAPZULGQWRP-AREMUKBSSA-N 1 2 482.625 3.734 50 10 JHCALO COc1ccc(N2CC[NH+]([C@H](CNS(=O)(=O)c3ccc(C)cc3)c3ccccc3)CC2)cc1 ZINC000025784828 556236322 /nfs/dbraw/zinc/23/63/22/556236322.db2.gz WYDUPMJEJGLJRZ-AREMUKBSSA-N 1 2 465.619 3.845 50 10 JHCALO COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000061931388 569609490 /nfs/dbraw/zinc/60/94/90/569609490.db2.gz WJXQRCXCCSJIKS-HNNXBMFYSA-N 1 2 470.957 3.766 50 10 JHCALO COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000061931388 569609491 /nfs/dbraw/zinc/60/94/91/569609491.db2.gz WJXQRCXCCSJIKS-HNNXBMFYSA-N 1 2 470.957 3.766 50 10 JHCALO COc1cc(Br)cc([C@H](c2ccccc2)[NH+]2CCN([C@H](C)C(=O)NC3CC3)CC2)c1O ZINC000095948660 569731309 /nfs/dbraw/zinc/73/13/09/569731309.db2.gz QQMRQYDLHPOYTP-ZHRRBRCNSA-N 1 2 488.426 3.537 50 10 JHCALO COc1cc(Br)cc([C@H](c2ccccc2)N2CC[NH+]([C@H](C)C(=O)NC3CC3)CC2)c1O ZINC000095948660 569731310 /nfs/dbraw/zinc/73/13/10/569731310.db2.gz QQMRQYDLHPOYTP-ZHRRBRCNSA-N 1 2 488.426 3.537 50 10 JHCALO COc1ccc(Cl)cc1C[N@H+](C)CC(=O)c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C ZINC000015551273 555914997 /nfs/dbraw/zinc/91/49/97/555914997.db2.gz GVGYHZNVHBEZOC-UHFFFAOYSA-N 1 2 475.998 3.718 50 10 JHCALO COc1ccc(Cl)cc1C[N@@H+](C)CC(=O)c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C ZINC000015551273 555915000 /nfs/dbraw/zinc/91/50/00/555915000.db2.gz GVGYHZNVHBEZOC-UHFFFAOYSA-N 1 2 475.998 3.718 50 10 JHCALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccccc3OC)ccc21 ZINC000015962017 556093237 /nfs/dbraw/zinc/09/32/37/556093237.db2.gz QJFSEGAAYOKMKF-UHFFFAOYSA-N 1 2 468.667 3.999 50 10 JHCALO Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000017050913 556211977 /nfs/dbraw/zinc/21/19/77/556211977.db2.gz VWBNAHBSIPOHRO-MHZLTWQESA-N 1 2 478.662 3.903 50 10 JHCALO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@@H](C)NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000057015904 563206453 /nfs/dbraw/zinc/20/64/53/563206453.db2.gz IFHDQENOIOFWNT-DVECYGJZSA-N 1 2 471.648 3.987 50 10 JHCALO COc1cccc(-c2cc3ccc(O)c(C[N@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)c3oc2=O)c1 ZINC000217537098 569880288 /nfs/dbraw/zinc/88/02/88/569880288.db2.gz YHKCDUGPWBMDFQ-FXAWDEMLSA-N 1 2 470.525 3.955 50 10 JHCALO COc1cccc(-c2cc3ccc(O)c(C[N@@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)c3oc2=O)c1 ZINC000217537098 569880289 /nfs/dbraw/zinc/88/02/89/569880289.db2.gz YHKCDUGPWBMDFQ-FXAWDEMLSA-N 1 2 470.525 3.955 50 10 JHCALO COC(=O)C[C@@H](c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O)C1CCCCC1 ZINC000253396390 570096114 /nfs/dbraw/zinc/09/61/14/570096114.db2.gz BBEUZYQHCVXMSP-HSZRJFAPSA-N 1 2 484.593 3.903 50 10 JHCALO CC[NH+](CC)CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1 ZINC000001876728 194151990 /nfs/dbraw/zinc/15/19/90/194151990.db2.gz VWATZUZBTSAAIS-HAVVHWLPSA-N 1 2 492.576 3.887 50 10 JHCALO COc1ccc(-c2cc3ccc(O)c(C[N@@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c3oc2=O)cc1 ZINC000011865356 555839849 /nfs/dbraw/zinc/83/98/49/555839849.db2.gz NWROFGNHEYATEJ-XLIONFOSSA-N 1 2 470.525 3.955 50 10 biogenic JHCALO COc1ccc(-c2cc3ccc(O)c(C[N@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c3oc2=O)cc1 ZINC000011865356 555839854 /nfs/dbraw/zinc/83/98/54/555839854.db2.gz NWROFGNHEYATEJ-XLIONFOSSA-N 1 2 470.525 3.955 50 10 biogenic JHCALO O=S(=O)(c1ccc(Br)cc1Cl)N1CC[NH+](Cc2c(O)ccc3ccncc32)CC1 ZINC000024528356 556134523 /nfs/dbraw/zinc/13/45/23/556134523.db2.gz CYIBNCXNXJJTQK-UHFFFAOYSA-N 1 2 496.814 3.863 50 10 JHCALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2F)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914977 556179735 /nfs/dbraw/zinc/17/97/35/556179735.db2.gz HJGQXCPSALPFFB-RUZDIDTESA-N 1 2 482.625 3.734 50 10 JHCALO O=[N+]([O-])c1ccccc1S(=O)(=O)N1CC[NH+](Cc2cc3oc4ccccc4c3cc2O)CC1 ZINC000025286362 556207508 /nfs/dbraw/zinc/20/75/08/556207508.db2.gz PXAZHMQRQGGXRC-UHFFFAOYSA-N 1 2 467.503 3.706 50 10 JHCALO O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNCCC1CC[NH+](Cc2ccccc2)CC1 ZINC000020622896 195190811 /nfs/dbraw/zinc/19/08/11/195190811.db2.gz GUBPPVKQOUWEII-JWGURIENSA-N 1 2 466.969 3.699 50 10 JHCALO O=S(=O)(c1ccc(Br)s1)N1CC[NH+](Cc2c(O)ccc3ccccc32)CC1 ZINC000016695012 527270242 /nfs/dbraw/zinc/27/02/42/527270242.db2.gz DVMOVCSUAXFPCA-UHFFFAOYSA-N 1 2 467.410 3.876 50 10 JHCALO COc1ccc(N2CC[NH+](Cc3cccn3-c3nnc(N4CCC(C)CC4)s3)CC2)cc1 ZINC000020576416 555831048 /nfs/dbraw/zinc/83/10/48/555831048.db2.gz XLRJPDIAKFMDGP-UHFFFAOYSA-N 1 2 452.628 3.896 50 10 JHCALO CCCc1c(C)c2ccc(O)c(C[NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)c2oc1=O ZINC000022938176 555991338 /nfs/dbraw/zinc/99/13/38/555991338.db2.gz IZGUWHYWAZOIPS-UHFFFAOYSA-N 1 2 450.535 3.806 50 10 JHCALO COc1ccc(F)cc1S(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000016914715 556178958 /nfs/dbraw/zinc/17/89/58/556178958.db2.gz NJKDDYMMJHAWQN-DEOSSOPVSA-N 1 2 483.609 3.978 50 10 JHCALO COc1ccc(F)cc1S(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)[N@H+]1CCc2ccccc2C1 ZINC000016914715 556178961 /nfs/dbraw/zinc/17/89/61/556178961.db2.gz NJKDDYMMJHAWQN-DEOSSOPVSA-N 1 2 483.609 3.978 50 10 JHCALO COc1ccc(F)cc1S(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000016914710 556178995 /nfs/dbraw/zinc/17/89/95/556178995.db2.gz NJKDDYMMJHAWQN-XMMPIXPASA-N 1 2 483.609 3.978 50 10 JHCALO COc1ccc(F)cc1S(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)[N@H+]1CCc2ccccc2C1 ZINC000016914710 556178997 /nfs/dbraw/zinc/17/89/97/556178997.db2.gz NJKDDYMMJHAWQN-XMMPIXPASA-N 1 2 483.609 3.978 50 10 JHCALO COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000016914720 556179035 /nfs/dbraw/zinc/17/90/35/556179035.db2.gz BBPVLSFNPYFMEA-RUZDIDTESA-N 1 2 495.645 3.848 50 10 JHCALO COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)c1 ZINC000016914720 556179038 /nfs/dbraw/zinc/17/90/38/556179038.db2.gz BBPVLSFNPYFMEA-RUZDIDTESA-N 1 2 495.645 3.848 50 10 JHCALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccccc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016914935 556179326 /nfs/dbraw/zinc/17/93/26/556179326.db2.gz YJHNVCREUOKHOU-SANMLTNESA-N 1 2 482.625 3.734 50 10 JHCALO Cc1cccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000017135492 556221649 /nfs/dbraw/zinc/22/16/49/556221649.db2.gz BJKUGIAOQVBUAH-HHHXNRCGSA-N 1 2 478.662 3.903 50 10 JHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccc(OC)c(OC)c3)c3ccco3)CC2)cc1 ZINC000056946257 569593118 /nfs/dbraw/zinc/59/31/18/569593118.db2.gz HAKAVMZWSHVWEN-QFIPXVFZSA-N 1 2 465.550 3.599 50 10 JHCALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000071164229 569695888 /nfs/dbraw/zinc/69/58/88/569695888.db2.gz XHOQLMWIDZQDGX-INIZCTEOSA-N 1 2 468.529 3.642 50 10 JHCALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000071164229 569695889 /nfs/dbraw/zinc/69/58/89/569695889.db2.gz XHOQLMWIDZQDGX-INIZCTEOSA-N 1 2 468.529 3.642 50 10 JHCALO COc1ccc(-c2cc3ccc(O)c(C[N@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)c3oc2=O)cc1 ZINC000085387539 569709790 /nfs/dbraw/zinc/70/97/90/569709790.db2.gz NWROFGNHEYATEJ-FXAWDEMLSA-N 1 2 470.525 3.955 50 10 JHCALO COc1ccc(-c2cc3ccc(O)c(C[N@@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)c3oc2=O)cc1 ZINC000085387539 569709791 /nfs/dbraw/zinc/70/97/91/569709791.db2.gz NWROFGNHEYATEJ-FXAWDEMLSA-N 1 2 470.525 3.955 50 10 JHCALO COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000090485758 569720975 /nfs/dbraw/zinc/72/09/75/569720975.db2.gz JGDDNIGCAFQWJI-RUZDIDTESA-N 1 2 489.572 3.726 50 10 JHCALO C[N@@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000012609047 195053263 /nfs/dbraw/zinc/05/32/63/195053263.db2.gz KKKKQVSIMVOTAE-LJAQVGFWSA-N 1 2 484.600 3.603 50 10 JHCALO C[N@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000012609047 195053266 /nfs/dbraw/zinc/05/32/66/195053266.db2.gz KKKKQVSIMVOTAE-LJAQVGFWSA-N 1 2 484.600 3.603 50 10 JHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3c(F)cccc3F)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000008601197 524431534 /nfs/dbraw/zinc/43/15/34/524431534.db2.gz LBANRGKQOPXHAH-QHCPKHFHSA-N 1 2 495.526 3.995 50 10 JHCALO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCC(C)C)C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000033557325 525454686 /nfs/dbraw/zinc/45/46/86/525454686.db2.gz IDHLQOMGJNZSRV-XMHGGMMESA-N 1 2 496.662 3.949 50 10 JHCALO CN(C)c1ccc(C[N@H+](C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)cc1 ZINC000012052546 555896665 /nfs/dbraw/zinc/89/66/65/555896665.db2.gz QPJQLCXNGBWVIY-JOCHJYFZSA-N 1 2 452.628 3.842 50 10 JHCALO CN(C)c1ccc(C[N@@H+](C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)cc1 ZINC000012052546 555896667 /nfs/dbraw/zinc/89/66/67/555896667.db2.gz QPJQLCXNGBWVIY-JOCHJYFZSA-N 1 2 452.628 3.842 50 10 JHCALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4ccc(Cl)c(C(F)(F)F)c4)C3=O)CC2)cc1 ZINC000012628551 556093414 /nfs/dbraw/zinc/09/34/14/556093414.db2.gz XDMWTPBYLHAEGI-IBGZPJMESA-N 1 2 467.875 3.822 50 10 JHCALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc(F)c2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914923 556179279 /nfs/dbraw/zinc/17/92/79/556179279.db2.gz HSOYRPGDUKGDES-VWLOTQADSA-N 1 2 453.583 3.970 50 10 JHCALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc(F)c2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914923 556179284 /nfs/dbraw/zinc/17/92/84/556179284.db2.gz HSOYRPGDUKGDES-VWLOTQADSA-N 1 2 453.583 3.970 50 10 JHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccc(F)cc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000016953863 556184819 /nfs/dbraw/zinc/18/48/19/556184819.db2.gz DGCIUTMNHPAHTH-DEOSSOPVSA-N 1 2 477.536 3.856 50 10 JHCALO COc1ccc(N2CCN(c3c(C(=O)N4CCOCC4)c[nH+]c4ccc(Cl)cc43)CC2)cc1 ZINC000067288072 569684781 /nfs/dbraw/zinc/68/47/81/569684781.db2.gz BDHIFWHVWVNYML-UHFFFAOYSA-N 1 2 466.969 3.696 50 10 JHCALO CN1CCCc2cc([C@@H](CNC(=O)c3cccc(Br)c3)[NH+]3CCOCC3)ccc21 ZINC000021886934 195324717 /nfs/dbraw/zinc/32/47/17/195324717.db2.gz JCAWBIGPASRYHA-JOCHJYFZSA-N 1 2 458.400 3.635 50 10 JHCALO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000008834858 554733001 /nfs/dbraw/zinc/73/30/01/554733001.db2.gz LRFVFUFOTZNCFP-PDGQHHTCSA-N 1 2 482.635 3.559 50 10 JHCALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1/N=N/N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020025662 555603456 /nfs/dbraw/zinc/60/34/56/555603456.db2.gz UTYDYLSZVVLISJ-CYYJNZCTSA-N 1 2 465.510 3.898 50 10 JHCALO COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)c(OC)c1 ZINC000016914829 556179451 /nfs/dbraw/zinc/17/94/51/556179451.db2.gz LVXHYVGAHUASCI-VWLOTQADSA-N 1 2 495.645 3.848 50 10 JHCALO COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)c(OC)c1 ZINC000016914829 556179453 /nfs/dbraw/zinc/17/94/53/556179453.db2.gz LVXHYVGAHUASCI-VWLOTQADSA-N 1 2 495.645 3.848 50 10 JHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3cccc(F)c3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000016953875 556185041 /nfs/dbraw/zinc/18/50/41/556185041.db2.gz ZTEXDPFAAIOZME-DEOSSOPVSA-N 1 2 477.536 3.856 50 10 JHCALO C[NH+]1CCN(Cc2c(O)ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc32)CC1 ZINC000020605027 195180743 /nfs/dbraw/zinc/18/07/43/195180743.db2.gz HEYHDAJBTOISDS-UHFFFAOYSA-N 1 2 452.894 3.673 50 10 JHCALO Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000016349648 526089347 /nfs/dbraw/zinc/08/93/47/526089347.db2.gz FNUSKKPRHUFLQX-BUVRLJJBSA-N 1 2 471.561 4.000 50 10 JHCALO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(C)C)C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000008743792 554646659 /nfs/dbraw/zinc/64/66/59/554646659.db2.gz IDHLQOMGJNZSRV-RGEXLXHISA-N 1 2 496.662 3.949 50 10 JHCALO COc1ccc(-c2ccc(/C=C3\SC(=S)N(CCC[NH+]4CCOCC4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000010232853 555657673 /nfs/dbraw/zinc/65/76/73/555657673.db2.gz UPNLOXOBALSPNE-ZHZULCJRSA-N 1 2 489.575 3.787 50 10 JHCALO COc1ccc(N2CC[NH+]([C@@H](CNS(=O)(=O)c3ccc(C)cc3)c3ccccc3)CC2)cc1 ZINC000025784826 556236436 /nfs/dbraw/zinc/23/64/36/556236436.db2.gz WYDUPMJEJGLJRZ-SANMLTNESA-N 1 2 465.619 3.845 50 10 JHCALO COc1ccc(N2CC[NH+]([C@H](CNS(=O)(=O)c3c(C)cc(C)cc3C)c3cccnc3)CC2)cc1 ZINC000056896368 569592321 /nfs/dbraw/zinc/59/23/21/569592321.db2.gz FXGZSLOQZLZDTO-AREMUKBSSA-N 1 2 494.661 3.857 50 10 JHCALO COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000061931386 569609333 /nfs/dbraw/zinc/60/93/33/569609333.db2.gz WJXQRCXCCSJIKS-OAHLLOKOSA-N 1 2 470.957 3.766 50 10 JHCALO COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000061931386 569609335 /nfs/dbraw/zinc/60/93/35/569609335.db2.gz WJXQRCXCCSJIKS-OAHLLOKOSA-N 1 2 470.957 3.766 50 10 JHCALO COc1ccc(N2CC[NH+](CC(=O)N3c4cc5c(cc4C(C)=CC3(C)C)OCCO5)CC2)cc1 ZINC000334160650 570184634 /nfs/dbraw/zinc/18/46/34/570184634.db2.gz JKOCGQUHMPSUEF-UHFFFAOYSA-N 1 2 463.578 3.817 50 10 JHCALO CN1CCCc2cc([C@H](CNC(=O)c3cccc(Br)c3)[NH+]3CCOCC3)ccc21 ZINC000021886936 195324692 /nfs/dbraw/zinc/32/46/92/195324692.db2.gz JCAWBIGPASRYHA-QFIPXVFZSA-N 1 2 458.400 3.635 50 10 JHCALO COc1ccc(N2CC[NH+](C[C@H](NS(=O)(=O)c3ccccc3)c3ccccc3)CC2)cc1 ZINC000058163970 195369698 /nfs/dbraw/zinc/36/96/98/195369698.db2.gz ZOILSBGSIYRQJT-VWLOTQADSA-N 1 2 451.592 3.537 50 10 JHCALO COCCNc1cc(N2CCN(c3cccc[nH+]3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009642182 555354352 /nfs/dbraw/zinc/35/43/52/555354352.db2.gz NVSIPHXDMLVNCE-UHFFFAOYSA-N 1 2 455.518 3.819 50 10 JHCALO Cc1ccccc1N1C(=O)C(=CNCCCn2cc[nH+]c2)C(=O)N(c2ccccc2C)C1=S ZINC000020025645 555603383 /nfs/dbraw/zinc/60/33/83/555603383.db2.gz BLEAYUOPSFYQJH-UHFFFAOYSA-N 1 2 459.575 3.728 50 10 JHCALO COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1F ZINC000016914735 556179107 /nfs/dbraw/zinc/17/91/07/556179107.db2.gz DZXZQAPNFWVSGQ-VWLOTQADSA-N 1 2 483.609 3.978 50 10 JHCALO COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)cc1F ZINC000016914735 556179109 /nfs/dbraw/zinc/17/91/09/556179109.db2.gz DZXZQAPNFWVSGQ-VWLOTQADSA-N 1 2 483.609 3.978 50 10 JHCALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016914930 556179292 /nfs/dbraw/zinc/17/92/92/556179292.db2.gz YJHNVCREUOKHOU-AREMUKBSSA-N 1 2 482.625 3.734 50 10 JHCALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccc(F)c2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914918 556179461 /nfs/dbraw/zinc/17/94/61/556179461.db2.gz HSOYRPGDUKGDES-RUZDIDTESA-N 1 2 453.583 3.970 50 10 JHCALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccc(F)c2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914918 556179465 /nfs/dbraw/zinc/17/94/65/556179465.db2.gz HSOYRPGDUKGDES-RUZDIDTESA-N 1 2 453.583 3.970 50 10 JHCALO COc1ccc(C2=NN(C(=O)C[NH+]3CCN(c4ccc(OC)cc4)CC3)[C@H](c3ccco3)C2)cc1 ZINC000057363156 569599378 /nfs/dbraw/zinc/59/93/78/569599378.db2.gz SPLLWFPAKGUEPQ-VWLOTQADSA-N 1 2 474.561 3.797 50 10 JHCALO COc1ccc(NC(=O)c2ccc(NC(=O)C[NH+]3CCN(c4ccc(OC)cc4)CC3)cc2)cc1 ZINC000057548576 195350709 /nfs/dbraw/zinc/35/07/09/195350709.db2.gz HWARVWQKNLSGOI-UHFFFAOYSA-N 1 2 474.561 3.717 50 10 JHCALO COc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914787 556179359 /nfs/dbraw/zinc/17/93/59/556179359.db2.gz IEOLJPNFCPBDSR-HHHXNRCGSA-N 1 2 494.661 3.603 50 10 JHCALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(F)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914773 556179412 /nfs/dbraw/zinc/17/94/12/556179412.db2.gz JGAJLVSVRBNXCN-SANMLTNESA-N 1 2 482.625 3.734 50 10 JHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3cc(OC)c(OC)c(OC)c3)c3ccco3)CC2)cc1 ZINC000056946018 569592940 /nfs/dbraw/zinc/59/29/40/569592940.db2.gz VGWCKQLKLHTOHP-JOCHJYFZSA-N 1 2 495.576 3.607 50 10 JHCALO O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCCn2cc[nH+]c2)SC(=S)N1C1CCCC1 ZINC000006143987 194414579 /nfs/dbraw/zinc/41/45/79/194414579.db2.gz MMLSGYSLPAVLGQ-JXAWBTAJSA-N 1 2 480.619 3.537 50 10 JHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccc(F)c(F)c3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000020614512 195186549 /nfs/dbraw/zinc/18/65/49/195186549.db2.gz XUWOCFINZHXOMX-DEOSSOPVSA-N 1 2 495.526 3.995 50 10 JHCALO CCOC(=O)c1c2ccc(CN3CC[NH+](C)CC3)c(O)c2sc1NC(=O)c1ccccc1 ZINC000020018529 555594382 /nfs/dbraw/zinc/59/43/82/555594382.db2.gz AZYZEGGPRXEEBG-UHFFFAOYSA-N 1 2 453.564 3.783 50 10 JHCALO CCOC(=O)c1c2ccc(C[NH+]3CCN(C)CC3)c(O)c2sc1NC(=O)c1ccccc1 ZINC000020018529 555594385 /nfs/dbraw/zinc/59/43/85/555594385.db2.gz AZYZEGGPRXEEBG-UHFFFAOYSA-N 1 2 453.564 3.783 50 10 JHCALO COc1ccc([C@@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000023157321 556025806 /nfs/dbraw/zinc/02/58/06/556025806.db2.gz XZPHOUQNJVXSMD-NRFANRHFSA-N 1 2 465.579 3.734 50 10 JHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3c(F)cccc3F)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000008601198 524435117 /nfs/dbraw/zinc/43/51/17/524435117.db2.gz LBANRGKQOPXHAH-HSZRJFAPSA-N 1 2 495.526 3.995 50 10 JHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@H+](C)C[C@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000020567717 555821058 /nfs/dbraw/zinc/82/10/58/555821058.db2.gz YOKBRXJEWBYJIW-VEYWIMSWSA-N 1 2 497.573 3.712 50 10 JHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@@H+](C)C[C@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000020567717 555821061 /nfs/dbraw/zinc/82/10/61/555821061.db2.gz YOKBRXJEWBYJIW-VEYWIMSWSA-N 1 2 497.573 3.712 50 10 JHCALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccs2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016915001 556179773 /nfs/dbraw/zinc/17/97/73/556179773.db2.gz MXNVMYTWKUPTSR-QHCPKHFHSA-N 1 2 488.654 3.795 50 10 JHCALO Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)s1 ZINC000017121681 556219554 /nfs/dbraw/zinc/21/95/54/556219554.db2.gz JHKSWFSVIOHMQD-XMMPIXPASA-N 1 2 484.691 3.964 50 10 JHCALO Cc1cccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000017135493 556221608 /nfs/dbraw/zinc/22/16/08/556221608.db2.gz BJKUGIAOQVBUAH-MHZLTWQESA-N 1 2 478.662 3.903 50 10 JHCALO Cc1cc(C(=O)C[N@@H+](C)Cc2ccc(Cl)s2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000018939090 556325267 /nfs/dbraw/zinc/32/52/67/556325267.db2.gz DRQJWDRIPMVUEL-UHFFFAOYSA-N 1 2 452.001 3.771 50 10 JHCALO Cc1cc(C(=O)C[N@H+](C)Cc2ccc(Cl)s2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000018939090 556325270 /nfs/dbraw/zinc/32/52/70/556325270.db2.gz DRQJWDRIPMVUEL-UHFFFAOYSA-N 1 2 452.001 3.771 50 10 JHCALO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3cc4c(cc3O)[nH]c3ccccc34)CC2)cc1 ZINC000012844745 195151738 /nfs/dbraw/zinc/15/17/38/195151738.db2.gz MHCGPYYACZBJCO-UHFFFAOYSA-N 1 2 451.548 3.542 50 10 JHCALO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCC4)C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000033681133 525453330 /nfs/dbraw/zinc/45/33/30/525453330.db2.gz SOUVRHWBFBWBJH-XMHGGMMESA-N 1 2 494.646 3.845 50 10 JHCALO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CC(C)C)C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000033442509 525455447 /nfs/dbraw/zinc/45/54/47/525455447.db2.gz LRFVFUFOTZNCFP-LDADJPATSA-N 1 2 482.635 3.559 50 10 JHCALO COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000016914725 556179099 /nfs/dbraw/zinc/17/90/99/556179099.db2.gz BBPVLSFNPYFMEA-VWLOTQADSA-N 1 2 495.645 3.848 50 10 JHCALO COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)c1 ZINC000016914725 556179101 /nfs/dbraw/zinc/17/91/01/556179101.db2.gz BBPVLSFNPYFMEA-VWLOTQADSA-N 1 2 495.645 3.848 50 10 JHCALO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3cc(Cl)c4ccccc4c3O)CC2)cc1OC ZINC000025664902 556229155 /nfs/dbraw/zinc/22/91/55/556229155.db2.gz YAKITGYPPFWVQO-UHFFFAOYSA-N 1 2 476.982 3.723 50 10 JHCALO C[NH+]1CCN(Cc2c(O)ccc3c(-c4cc5cc(Br)ccc5oc4=O)cc(=O)oc32)CC1 ZINC000020605030 195180787 /nfs/dbraw/zinc/18/07/87/195180787.db2.gz JAORSZZKXRJYME-UHFFFAOYSA-N 1 2 497.345 3.782 50 10 JHCALO O=C1c2ccccc2-c2onc3c2c1c(N1CCOCC1)cc3N1CCN(c2cccc[nH+]2)CC1 ZINC000009641585 555352407 /nfs/dbraw/zinc/35/24/07/555352407.db2.gz DDFULIRQAXICIJ-UHFFFAOYSA-N 1 2 467.529 3.597 50 10 JHCALO CCOc1cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc(OCC)c1OCC ZINC000020603927 555844629 /nfs/dbraw/zinc/84/46/29/555844629.db2.gz ORHAMHAVGFZYNL-QHCPKHFHSA-N 1 2 485.625 3.752 50 10 JHCALO CCOc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc(OCC)c1OCC ZINC000020603925 555844669 /nfs/dbraw/zinc/84/46/69/555844669.db2.gz ORHAMHAVGFZYNL-HSZRJFAPSA-N 1 2 485.625 3.752 50 10 JHCALO CN(C)c1ccc(C[N@H+](C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)cc1 ZINC000012052542 555896649 /nfs/dbraw/zinc/89/66/49/555896649.db2.gz QPJQLCXNGBWVIY-QFIPXVFZSA-N 1 2 452.628 3.842 50 10 JHCALO CN(C)c1ccc(C[N@@H+](C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)cc1 ZINC000012052542 555896651 /nfs/dbraw/zinc/89/66/51/555896651.db2.gz QPJQLCXNGBWVIY-QFIPXVFZSA-N 1 2 452.628 3.842 50 10 JHCALO COc1ccc2ccc(O)c(C[NH+]3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)c2c1 ZINC000016841868 556163359 /nfs/dbraw/zinc/16/33/59/556163359.db2.gz NAARDBSVYMANMY-UHFFFAOYSA-N 1 2 452.985 3.775 50 10 JHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)NCCOc3ccccc3)c3ccco3)CC2)cc1 ZINC000077200636 569705150 /nfs/dbraw/zinc/70/51/50/569705150.db2.gz KJHHVYSPWKVCPI-DEOSSOPVSA-N 1 2 464.566 3.530 50 10 JHCALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1N=NN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000252680029 570094525 /nfs/dbraw/zinc/09/45/25/570094525.db2.gz UTYDYLSZVVLISJ-UHFFFAOYSA-N 1 2 465.510 3.898 50 10 JHCALO CCOc1ccc(C[N@@H+]2CCc3nc(N4CCN(c5ccc(OC)cc5)CC4)ncc3C2)cc1OC ZINC000021039458 195270357 /nfs/dbraw/zinc/27/03/57/195270357.db2.gz TWPDOZMXLSVMEM-UHFFFAOYSA-N 1 2 489.620 3.777 50 10 JHCALO CCOc1ccc(C[N@H+]2CCc3nc(N4CCN(c5ccc(OC)cc5)CC4)ncc3C2)cc1OC ZINC000021039458 195270358 /nfs/dbraw/zinc/27/03/58/195270358.db2.gz TWPDOZMXLSVMEM-UHFFFAOYSA-N 1 2 489.620 3.777 50 10 JHCALO CC(C)CCN1C(=O)/C(=C/N(CC[NH+]2CCOCC2)Cc2ccccc2F)SC1=S ZINC000013655895 555554913 /nfs/dbraw/zinc/55/49/13/555554913.db2.gz RZBQQKXKPARPBN-SILNSSARSA-N 1 2 451.633 3.708 50 10 JHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3cccs3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000022851379 555957280 /nfs/dbraw/zinc/95/72/80/555957280.db2.gz BUQKXNHWQOGJOI-OAQYLSRUSA-N 1 2 465.575 3.779 50 10 JHCALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccccc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914944 556179396 /nfs/dbraw/zinc/17/93/96/556179396.db2.gz LFNAZXUTJBAJRU-SANMLTNESA-N 1 2 464.635 3.594 50 10 JHCALO Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)s1 ZINC000017121685 556219628 /nfs/dbraw/zinc/21/96/28/556219628.db2.gz JHKSWFSVIOHMQD-DEOSSOPVSA-N 1 2 484.691 3.964 50 10 JHCALO COc1ccc(C2=NN(C(=O)C[NH+]3CCN(c4ccc(OC)cc4)CC3)[C@@H](c3ccco3)C2)cc1 ZINC000057363158 569599401 /nfs/dbraw/zinc/59/94/01/569599401.db2.gz SPLLWFPAKGUEPQ-RUZDIDTESA-N 1 2 474.561 3.797 50 10 JHCALO COc1cc(Br)cc([C@H](c2ccccc2)[NH+]2CCN([C@@H](C)C(=O)NC3CC3)CC2)c1O ZINC000095948659 569731343 /nfs/dbraw/zinc/73/13/43/569731343.db2.gz QQMRQYDLHPOYTP-AOMKIAJQSA-N 1 2 488.426 3.537 50 10 JHCALO COc1cc(Br)cc([C@H](c2ccccc2)N2CC[NH+]([C@@H](C)C(=O)NC3CC3)CC2)c1O ZINC000095948659 569731344 /nfs/dbraw/zinc/73/13/44/569731344.db2.gz QQMRQYDLHPOYTP-AOMKIAJQSA-N 1 2 488.426 3.537 50 10 JHCALO CSc1ccc(C(=O)c2coc3ccc(O)c(C[NH+]4CCN(S(=O)(=O)C(C)C)CC4)c23)cc1 ZINC000218573186 569883543 /nfs/dbraw/zinc/88/35/43/569883543.db2.gz KWMUGJLAKOESKC-UHFFFAOYSA-N 1 2 488.631 3.947 50 10 JHCALO COc1cccc(-c2cc3ccc(O)c(C[N@@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c3oc2=O)c1 ZINC000020760873 195217794 /nfs/dbraw/zinc/21/77/94/195217794.db2.gz YHKCDUGPWBMDFQ-XLIONFOSSA-N 1 2 470.525 3.955 50 10 biogenic JHCALO COc1cccc(-c2cc3ccc(O)c(C[N@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c3oc2=O)c1 ZINC000020760873 195217797 /nfs/dbraw/zinc/21/77/97/195217797.db2.gz YHKCDUGPWBMDFQ-XLIONFOSSA-N 1 2 470.525 3.955 50 10 biogenic JHCALO CCCCCN1C(=O)/C(=C\c2c(NCCCn3cc[nH+]c3)nc3ccccn3c2=O)SC1=S ZINC000033628527 520178140 /nfs/dbraw/zinc/17/81/40/520178140.db2.gz IOXPDSUXHQNLIT-OBGWFSINSA-N 1 2 482.635 3.785 50 10 JHCALO O=C(c1cc2ccccc2c(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c1O)N1CCOCC1 ZINC000016079669 526639615 /nfs/dbraw/zinc/63/96/15/526639615.db2.gz JAHZZLCGILDRFB-UHFFFAOYSA-N 1 2 465.981 3.993 50 10 JHCALO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000008858061 554754838 /nfs/dbraw/zinc/75/48/38/554754838.db2.gz SOUVRHWBFBWBJH-RGEXLXHISA-N 1 2 494.646 3.845 50 10 JHCALO Cc1ccc2nc(CCCn3cc[nH+]c3)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1 ZINC000008858216 554755115 /nfs/dbraw/zinc/75/51/15/554755115.db2.gz LMSLGEILXNLPIO-NDENLUEZSA-N 1 2 491.598 3.827 50 10 JHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@H+](C)C[C@@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000013591445 555525845 /nfs/dbraw/zinc/52/58/45/555525845.db2.gz YOKBRXJEWBYJIW-VWMXVWASSA-N 1 2 497.573 3.712 50 10 JHCALO CN1c2ccc(F)cc2[C@]2(C1=O)[N@@H+](C)C[C@@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000013591445 555525846 /nfs/dbraw/zinc/52/58/46/555525846.db2.gz YOKBRXJEWBYJIW-VWMXVWASSA-N 1 2 497.573 3.712 50 10 JHCALO C[N@@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O ZINC000023855239 556092757 /nfs/dbraw/zinc/09/27/57/556092757.db2.gz AMPXTQFBWHRIMC-MHZLTWQESA-N 1 2 458.562 3.533 50 10 JHCALO C[N@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O ZINC000023855239 556092760 /nfs/dbraw/zinc/09/27/60/556092760.db2.gz AMPXTQFBWHRIMC-MHZLTWQESA-N 1 2 458.562 3.533 50 10 JHCALO COc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1F ZINC000016914730 556179086 /nfs/dbraw/zinc/17/90/86/556179086.db2.gz DZXZQAPNFWVSGQ-RUZDIDTESA-N 1 2 483.609 3.978 50 10 JHCALO COc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)cc1F ZINC000016914730 556179087 /nfs/dbraw/zinc/17/90/87/556179087.db2.gz DZXZQAPNFWVSGQ-RUZDIDTESA-N 1 2 483.609 3.978 50 10 JHCALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000057054204 569594020 /nfs/dbraw/zinc/59/40/20/569594020.db2.gz CGWOUQBLPBCFOH-OAHLLOKOSA-N 1 2 470.957 3.766 50 10 JHCALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000057054204 569594022 /nfs/dbraw/zinc/59/40/22/569594022.db2.gz CGWOUQBLPBCFOH-OAHLLOKOSA-N 1 2 470.957 3.766 50 10 JHCALO CCCNc1cc(N2CCC(CCC(=O)N3CCN(c4ccc(OC)cc4)CC3)CC2)nc[nH+]1 ZINC000065274220 569670034 /nfs/dbraw/zinc/67/00/34/569670034.db2.gz RPSHVBNGHSYKFB-UHFFFAOYSA-N 1 2 466.630 3.653 50 10 JHCALO CCCNc1cc(N2CCC(CCC(=O)N3CCN(c4ccc(OC)cc4)CC3)CC2)[nH+]cn1 ZINC000065274220 569670035 /nfs/dbraw/zinc/67/00/35/569670035.db2.gz RPSHVBNGHSYKFB-UHFFFAOYSA-N 1 2 466.630 3.653 50 10 JHCALO CC(C)CCN1C(=O)/C(=C\c2c(NCCCn3cc[nH+]c3)nc3ccccn3c2=O)SC1=S ZINC000102824193 569824118 /nfs/dbraw/zinc/82/41/18/569824118.db2.gz CHIQBNCJWKEMMD-NBVRZTHBSA-N 1 2 482.635 3.641 50 10 JHCALO COc1ccc(-c2ccc(/C=C3/SC(=S)N(CCC[NH+]4CCOCC4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000016694892 523127234 /nfs/dbraw/zinc/12/72/34/523127234.db2.gz UPNLOXOBALSPNE-XSFVSMFZSA-N 1 2 489.575 3.787 50 10 JHCALO COc1ccc(N2CCN(c3nc(Nc4ccc(C)c(F)c4)nc(N4CCCC4)[nH+]3)CC2)cc1 ZINC000009490779 555266827 /nfs/dbraw/zinc/26/68/27/555266827.db2.gz PNMCLIJZHBLZDI-UHFFFAOYSA-N 1 2 463.561 3.998 50 10 JHCALO Cc1ccc(-c2cnc(SCC(=O)NC[C@H]3C[N@H+](Cc4ccccc4)CCO3)n2C)cc1 ZINC000012506734 555991202 /nfs/dbraw/zinc/99/12/02/555991202.db2.gz GSACCFXCTFVDQH-QFIPXVFZSA-N 1 2 450.608 3.505 50 10 JHCALO Cc1ccc(-c2cnc(SCC(=O)NC[C@H]3C[N@@H+](Cc4ccccc4)CCO3)n2C)cc1 ZINC000012506734 555991204 /nfs/dbraw/zinc/99/12/04/555991204.db2.gz GSACCFXCTFVDQH-QFIPXVFZSA-N 1 2 450.608 3.505 50 10 JHCALO COc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)c(OC)c1 ZINC000016914824 556179341 /nfs/dbraw/zinc/17/93/41/556179341.db2.gz LVXHYVGAHUASCI-RUZDIDTESA-N 1 2 495.645 3.848 50 10 JHCALO COc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)c(OC)c1 ZINC000016914824 556179343 /nfs/dbraw/zinc/17/93/43/556179343.db2.gz LVXHYVGAHUASCI-RUZDIDTESA-N 1 2 495.645 3.848 50 10 JHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3cccc(OC)c3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000020614506 195186663 /nfs/dbraw/zinc/18/66/63/195186663.db2.gz GBTDPPDQODSNRR-RUZDIDTESA-N 1 2 489.572 3.726 50 10 JHCALO CCOc1cc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc(OCC)c1OCC ZINC000022733451 520663367 /nfs/dbraw/zinc/66/33/67/520663367.db2.gz YVOSCBYGNWFYRI-DEOSSOPVSA-N 1 2 497.636 3.678 50 10 JHCALO COC(=O)c1c2c(sc1S(=O)(=O)N(C)Cc1ccccc1)C[N@@H+](Cc1ccccc1O)CC2 ZINC000020255145 555743830 /nfs/dbraw/zinc/74/38/30/555743830.db2.gz MEBGCAWAKNNEHU-UHFFFAOYSA-N 1 2 486.615 3.619 50 10 JHCALO COC(=O)c1c2c(sc1S(=O)(=O)N(C)Cc1ccccc1)C[N@H+](Cc1ccccc1O)CC2 ZINC000020255145 555743835 /nfs/dbraw/zinc/74/38/35/555743835.db2.gz MEBGCAWAKNNEHU-UHFFFAOYSA-N 1 2 486.615 3.619 50 10 JHCALO COC(=O)c1c2c(sc1S(=O)(=O)N1CCc3ccccc3C1)C[N@@H+](Cc1ccccc1O)CC2 ZINC000015000775 555845418 /nfs/dbraw/zinc/84/54/18/555845418.db2.gz VEQCGHCKFODBES-UHFFFAOYSA-N 1 2 498.626 3.546 50 10 JHCALO COC(=O)c1c2c(sc1S(=O)(=O)N1CCc3ccccc3C1)C[N@H+](Cc1ccccc1O)CC2 ZINC000015000775 555845421 /nfs/dbraw/zinc/84/54/21/555845421.db2.gz VEQCGHCKFODBES-UHFFFAOYSA-N 1 2 498.626 3.546 50 10 JHCALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(OC)cc1)[NH+]1CCN(c3ccc(OC)cc3)CC1)S2 ZINC000022854992 555962485 /nfs/dbraw/zinc/96/24/85/555962485.db2.gz AZXGETWXJYWWLC-JOCHJYFZSA-N 1 2 479.606 3.988 50 10 JHCALO C[N@@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O ZINC000023855242 556092855 /nfs/dbraw/zinc/09/28/55/556092855.db2.gz AMPXTQFBWHRIMC-HHHXNRCGSA-N 1 2 458.562 3.533 50 10 JHCALO C[N@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O ZINC000023855242 556092858 /nfs/dbraw/zinc/09/28/58/556092858.db2.gz AMPXTQFBWHRIMC-HHHXNRCGSA-N 1 2 458.562 3.533 50 10 JHCALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cccc(OC)c3)ccc21 ZINC000015962015 556093083 /nfs/dbraw/zinc/09/30/83/556093083.db2.gz JWWWLRILINVXAZ-UHFFFAOYSA-N 1 2 468.667 3.999 50 10 JHCALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(OC)cc3)ccc21 ZINC000015962334 556093228 /nfs/dbraw/zinc/09/32/28/556093228.db2.gz BAFNAYXCNCDDCQ-UHFFFAOYSA-N 1 2 468.667 3.999 50 10 JHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccc(OC)c(OC)c3)c3ccco3)CC2)cc1 ZINC000056946259 569593062 /nfs/dbraw/zinc/59/30/62/569593062.db2.gz HAKAVMZWSHVWEN-JOCHJYFZSA-N 1 2 465.550 3.599 50 10 JHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccc4nsnc4c3)c3ccco3)CC2)cc1 ZINC000038598162 524434953 /nfs/dbraw/zinc/43/49/53/524434953.db2.gz GGQRQHUPDBKKEQ-JOCHJYFZSA-N 1 2 463.563 3.586 50 10 JHCALO Cc1ccccc1CN1CC[NH+](Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)CC1 ZINC000022804798 525143394 /nfs/dbraw/zinc/14/33/94/525143394.db2.gz VMDHVPQYSZDUBR-UHFFFAOYSA-N 1 2 459.590 3.644 50 10 JHCALO Cc1ccccc1C[NH+]1CCN(Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)CC1 ZINC000022804798 525143406 /nfs/dbraw/zinc/14/34/06/525143406.db2.gz VMDHVPQYSZDUBR-UHFFFAOYSA-N 1 2 459.590 3.644 50 10 JHCALO O=C(c1cc2ccccc2c(C[NH+]2CCN(c3ccccc3Cl)CC2)c1O)N1CCOCC1 ZINC000016079015 526639737 /nfs/dbraw/zinc/63/97/37/526639737.db2.gz DWUNATFHQZBNAH-UHFFFAOYSA-N 1 2 465.981 3.993 50 10 JHCALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(c4ccc(Cl)c(C(F)(F)F)c4)C3=O)CC2)cc1 ZINC000008742871 554645613 /nfs/dbraw/zinc/64/56/13/554645613.db2.gz XDMWTPBYLHAEGI-LJQANCHMSA-N 1 2 467.875 3.822 50 10 JHCALO COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914791 556179407 /nfs/dbraw/zinc/17/94/07/556179407.db2.gz IEOLJPNFCPBDSR-MHZLTWQESA-N 1 2 494.661 3.603 50 10 JHCALO CC[C@H](C)N1C(=O)/C(=C\c2c(NCCCn3cc[nH+]c3)nc3c(C)cccn3c2=O)SC1=S ZINC000034890916 569669265 /nfs/dbraw/zinc/66/92/65/569669265.db2.gz YIWBXRFAAPBTJM-HZGBGQKMSA-N 1 2 482.635 3.701 50 10 JHCALO CN1CCCc2cc([C@H](CNC(=O)c3ccccc3Br)[NH+]3CCOCC3)ccc21 ZINC000016838354 523864839 /nfs/dbraw/zinc/86/48/39/523864839.db2.gz UKQRHSFJVADIGD-QFIPXVFZSA-N 1 2 458.400 3.635 50 10 JHCALO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c(O)c(Br)c2O)N3)C1 ZINC000020083375 555631296 /nfs/dbraw/zinc/63/12/96/555631296.db2.gz ABRACPIJFGUVEO-CQSZACIVSA-N 1 2 489.189 3.526 50 10 JHCALO C[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c(O)c(Br)c2O)N3)C1 ZINC000020083375 555631299 /nfs/dbraw/zinc/63/12/99/555631299.db2.gz ABRACPIJFGUVEO-CQSZACIVSA-N 1 2 489.189 3.526 50 10 JHCALO CCOc1ccccc1N1CC[NH+](Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)CC1 ZINC000023956313 556104942 /nfs/dbraw/zinc/10/49/42/556104942.db2.gz LQGYRQQXQKGGCB-UHFFFAOYSA-N 1 2 475.589 3.739 50 10 JHCALO COc1ccc2ccc(O)c(C[NH+]3CCN(S(=O)(=O)c4ccccc4Br)CC3)c2c1 ZINC000024574267 556136754 /nfs/dbraw/zinc/13/67/54/556136754.db2.gz ABSMQTZQTDJZIH-UHFFFAOYSA-N 1 2 491.407 3.823 50 10 JHCALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)CC2)cc1 ZINC000025480655 556217926 /nfs/dbraw/zinc/21/79/26/556217926.db2.gz GPQCVTCZWFPIQP-RUZDIDTESA-N 1 2 457.530 3.942 50 10 JHCALO O=C(Nc1ccccc1)[C@H]1CCC[N@@H+](Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)C1 ZINC000028812290 556342080 /nfs/dbraw/zinc/34/20/80/556342080.db2.gz HOMQMCGLNVZNNU-NRFANRHFSA-N 1 2 473.573 3.869 50 10 JHCALO O=C(Nc1ccccc1)[C@H]1CCC[N@H+](Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)C1 ZINC000028812290 556342085 /nfs/dbraw/zinc/34/20/85/556342085.db2.gz HOMQMCGLNVZNNU-NRFANRHFSA-N 1 2 473.573 3.869 50 10 JHCALO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@@H](C)NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000057015907 563206443 /nfs/dbraw/zinc/20/64/43/563206443.db2.gz IFHDQENOIOFWNT-NTKDMRAZSA-N 1 2 471.648 3.987 50 10 JHCALO CC[C@@H](C)N1C(=O)/C(=C\c2c(NCCCn3cc[nH+]c3)nc3c(C)cccn3c2=O)SC1=S ZINC000034890915 569669320 /nfs/dbraw/zinc/66/93/20/569669320.db2.gz YIWBXRFAAPBTJM-APVMCDBPSA-N 1 2 482.635 3.701 50 10 JHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@H+](C)C[C@@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000035808637 569712053 /nfs/dbraw/zinc/71/20/53/569712053.db2.gz YOKBRXJEWBYJIW-DPSWKAHMSA-N 1 2 497.573 3.712 50 10 JHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@@H+](C)C[C@@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000035808637 569712054 /nfs/dbraw/zinc/71/20/54/569712054.db2.gz YOKBRXJEWBYJIW-DPSWKAHMSA-N 1 2 497.573 3.712 50 10 JHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@H+](C)C[C@@H](c1ccco1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000245247893 570059452 /nfs/dbraw/zinc/05/94/52/570059452.db2.gz YOKBRXJEWBYJIW-YRUKQIKQSA-N 1 2 497.573 3.712 50 10 JHCALO CN1c2ccc(F)cc2[C@@]2(C1=O)[N@@H+](C)C[C@@H](c1ccco1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000245247893 570059453 /nfs/dbraw/zinc/05/94/53/570059453.db2.gz YOKBRXJEWBYJIW-YRUKQIKQSA-N 1 2 497.573 3.712 50 10 JHCALO COc1cccc2c(O)c([C@H](c3cc(OC)c(OC)c(OC)c3)N3CC[NH+](C)CC3)ccc12 ZINC000020650602 195195989 /nfs/dbraw/zinc/19/59/89/195195989.db2.gz GCOVQPILSGBZPY-DEOSSOPVSA-N 1 2 452.551 3.917 50 10 JHCALO COc1ccc(N2CC[NH+](C[C@@H](NS(=O)(=O)c3ccccc3)c3ccccc3)CC2)cc1 ZINC000058163971 195369889 /nfs/dbraw/zinc/36/98/89/195369889.db2.gz ZOILSBGSIYRQJT-RUZDIDTESA-N 1 2 451.592 3.537 50 10 JHCALO C[NH+](C)c1ccc(-n2cccc2/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1 ZINC000001172489 522128354 /nfs/dbraw/zinc/12/83/54/522128354.db2.gz FRRIDELYYITOOI-ZHZULCJRSA-N 1 2 479.334 3.972 50 10 JHCALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccccc2F)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914981 556179710 /nfs/dbraw/zinc/17/97/10/556179710.db2.gz HJGQXCPSALPFFB-VWLOTQADSA-N 1 2 482.625 3.734 50 10 JHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)NCCOc3ccccc3)c3ccco3)CC2)cc1 ZINC000077200637 569705232 /nfs/dbraw/zinc/70/52/32/569705232.db2.gz KJHHVYSPWKVCPI-XMMPIXPASA-N 1 2 464.566 3.530 50 10 JHCALO O=C(NCc1ccccc1)c1cc2ccccc2c(C[NH+]2CCN(C(=O)c3ccncc3)CC2)c1O ZINC000095406942 569723115 /nfs/dbraw/zinc/72/31/15/569723115.db2.gz LNKOCRUSEVIBCS-UHFFFAOYSA-N 1 2 480.568 3.828 50 10 JHCALO COc1cc(Br)cc([C@@H](c2ccccc2)[NH+]2CCN([C@H](C)C(=O)NC3CC3)CC2)c1O ZINC000095948662 569731335 /nfs/dbraw/zinc/73/13/35/569731335.db2.gz QQMRQYDLHPOYTP-OPAMFIHVSA-N 1 2 488.426 3.537 50 10 JHCALO COc1cc(Br)cc([C@@H](c2ccccc2)N2CC[NH+]([C@H](C)C(=O)NC3CC3)CC2)c1O ZINC000095948662 569731336 /nfs/dbraw/zinc/73/13/36/569731336.db2.gz QQMRQYDLHPOYTP-OPAMFIHVSA-N 1 2 488.426 3.537 50 10 JHCALO