smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCCc2cc([C@H](CNC(=O)C34CC5CC(CC(C5)C3)C4)[NH+]3CCOCC3)ccc21 ZINC000013008279 536397484 /nfs/dbraw/zinc/39/74/84/536397484.db2.gz QOKCWIUMQJRQFY-KSUQMOORSA-N 1 2 437.628 3.775 50 10 IHCALO CCOC(=O)CCc1c(C)c2ccc(O)c(C[NH2+]Cc3ccc(OC)cc3)c2oc1=O ZINC000008739095 556205406 /nfs/dbraw/zinc/20/54/06/556205406.db2.gz UTUBRWZCCOKMAC-UHFFFAOYSA-N 1 2 425.481 3.601 50 10 IHCALO O=C1/C(=C\c2ccc3cccc(Cl)c3n2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000013727489 556293752 /nfs/dbraw/zinc/29/37/52/556293752.db2.gz HBRWTQPMJNBQIE-GHRIWEEISA-N 1 2 433.986 3.812 50 10 IHCALO Cc1cc(C(=O)C[N@H+]2CC=C(c3ccccc3)CC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000058131625 556760270 /nfs/dbraw/zinc/76/02/70/556760270.db2.gz MINFWRHLZOVXQH-UHFFFAOYSA-N 1 2 449.576 3.714 50 10 IHCALO Cc1cc(C(=O)C[N@@H+]2CC=C(c3ccccc3)CC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000058131625 556760271 /nfs/dbraw/zinc/76/02/71/556760271.db2.gz MINFWRHLZOVXQH-UHFFFAOYSA-N 1 2 449.576 3.714 50 10 IHCALO COc1ccc(N2CC[NH+](Cc3nnc(-c4cccc(Br)c4)o3)CC2)cc1 ZINC000058024116 563143291 /nfs/dbraw/zinc/14/32/91/563143291.db2.gz GAWWXIZLFHTWSN-UHFFFAOYSA-N 1 2 429.318 3.830 50 10 IHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccccc3F)c3cccnc3)CC2)cc1 ZINC000016953883 569167371 /nfs/dbraw/zinc/16/73/71/569167371.db2.gz TYYYQBRWUDJMIJ-DEOSSOPVSA-N 1 2 434.515 3.523 50 10 IHCALO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]Cc1ccccc1Cl ZINC000009060265 556243848 /nfs/dbraw/zinc/24/38/48/556243848.db2.gz ONCQTPBJUUZLHF-STZFKDTASA-N 1 2 427.888 3.678 50 10 IHCALO Cc1ccc(S(=O)(=O)N2CCC[N@H+](Cc3c(O)c(Cl)cc(Cl)c3O)CC2)cc1 ZINC000032909250 556572725 /nfs/dbraw/zinc/57/27/25/556572725.db2.gz JVICEQAQWYTKER-UHFFFAOYSA-N 1 2 445.368 3.610 50 10 IHCALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](Cc3c(O)c(Cl)cc(Cl)c3O)CC2)cc1 ZINC000032909250 556572729 /nfs/dbraw/zinc/57/27/29/556572729.db2.gz JVICEQAQWYTKER-UHFFFAOYSA-N 1 2 445.368 3.610 50 10 IHCALO COc1ccc(N2CCN([C@@H]3CCC[N@H+](Cc4nc5c(s4)CCCC5)C3)CC2)cc1 ZINC000020351283 557009197 /nfs/dbraw/zinc/00/91/97/557009197.db2.gz CFLQBDXNIUFCFA-HXUWFJFHSA-N 1 2 426.630 3.817 50 10 IHCALO COc1ccc(N2CCN([C@@H]3CCC[N@@H+](Cc4nc5c(s4)CCCC5)C3)CC2)cc1 ZINC000020351283 557009202 /nfs/dbraw/zinc/00/92/02/557009202.db2.gz CFLQBDXNIUFCFA-HXUWFJFHSA-N 1 2 426.630 3.817 50 10 IHCALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccs2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016915013 569166060 /nfs/dbraw/zinc/16/60/60/569166060.db2.gz HOIGUDWWWKWHBM-JOCHJYFZSA-N 1 2 441.622 3.892 50 10 IHCALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccs2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016915013 569166061 /nfs/dbraw/zinc/16/60/61/569166061.db2.gz HOIGUDWWWKWHBM-JOCHJYFZSA-N 1 2 441.622 3.892 50 10 IHCALO CN1CCCc2cc([C@@H](CNC(=O)C34CC5CC(CC(C5)C3)C4)[NH+]3CCOCC3)ccc21 ZINC000013008278 132341718 /nfs/dbraw/zinc/34/17/18/132341718.db2.gz QOKCWIUMQJRQFY-XTOQWRRBSA-N 1 2 437.628 3.775 50 10 IHCALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)S2)CC1 ZINC000020292771 523890856 /nfs/dbraw/zinc/89/08/56/523890856.db2.gz XLIITJQWHAHSNI-BOPFTXTBSA-N 1 2 432.889 3.726 50 10 IHCALO COc1ccc(N2CCN(c3nc(Nc4ccc(F)cc4)nc(N4CCCC4)[nH+]3)CC2)cc1 ZINC000009490053 536702691 /nfs/dbraw/zinc/70/26/91/536702691.db2.gz XFVZBIQGVJUCOX-UHFFFAOYSA-N 1 2 449.534 3.690 50 10 IHCALO CC(NCCSCc1[nH]c[nH+]c1C)=C1C(C)=NN(c2nc3ccccc3s2)C1=O ZINC000100650900 556640064 /nfs/dbraw/zinc/64/00/64/556640064.db2.gz YCPSMUJBHAMYGV-AQTBWJFISA-N 1 2 426.571 3.847 50 10 IHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3c(F)cccc3F)c3ccco3)CC2)cc1 ZINC000056946053 569428202 /nfs/dbraw/zinc/42/82/02/569428202.db2.gz UYHQLQCKVLAWKR-OAQYLSRUSA-N 1 2 441.478 3.860 50 10 IHCALO C[NH+](C)c1ccc(-n2cccc2/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000004106670 132269738 /nfs/dbraw/zinc/26/97/38/132269738.db2.gz DCZCAAKBPNRXTP-ZHZULCJRSA-N 1 2 434.883 3.863 50 10 IHCALO CN1CCCc2cc([C@H](CNC(=O)c3ccccc3C(F)(F)F)[NH+]3CCOCC3)ccc21 ZINC000013008317 536397317 /nfs/dbraw/zinc/39/73/17/536397317.db2.gz QTXGIPDWEWVSKO-QFIPXVFZSA-N 1 2 447.501 3.891 50 10 IHCALO CN1CCCc2cc([C@@H](CNC(=O)c3c(F)cccc3Cl)[NH+]3CCOCC3)ccc21 ZINC000016838297 569162775 /nfs/dbraw/zinc/16/27/75/569162775.db2.gz JJQIJUGGSVGQAF-OAQYLSRUSA-N 1 2 431.939 3.665 50 10 IHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)OCc3ccccc3)c3cccnc3)CC2)cc1 ZINC000056896173 569427425 /nfs/dbraw/zinc/42/74/25/569427425.db2.gz PYMQVSZDRPEGEW-VWLOTQADSA-N 1 2 446.551 3.880 50 10 IHCALO CN1CCc2cc([C@H](CNC(=O)c3ccccc3C(F)(F)F)[NH+]3CCOCC3)ccc21 ZINC000022733340 523999303 /nfs/dbraw/zinc/99/93/03/523999303.db2.gz HHTAFKLETFTBRX-NRFANRHFSA-N 1 2 433.474 3.501 50 10 IHCALO CC(C)c1ccc(N2C(=O)NC(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000100769195 556668323 /nfs/dbraw/zinc/66/83/23/556668323.db2.gz QTJOPFDQBFLEIX-XQNSMLJCSA-N 1 2 446.551 3.531 50 10 IHCALO COc1ccc(N2CC[NH+](Cc3nc(-c4ccc(N5CCC[C@@H](C)C5)nc4)no3)CC2)cc1 ZINC000049409660 557104687 /nfs/dbraw/zinc/10/46/87/557104687.db2.gz CSZAXZDVTAGQMM-LJQANCHMSA-N 1 2 448.571 3.699 50 10 IHCALO O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNCCC1CC[NH+](Cc2ccccc2)CC1 ZINC000102710972 557366874 /nfs/dbraw/zinc/36/68/74/557366874.db2.gz XZRZRLRQIVPOIR-OQKWZONESA-N 1 2 432.524 3.886 50 10 IHCALO O=c1cc(-c2cc3cc(Cl)ccc3oc2=O)c2ccc(O)c(C[NH+]3CCOCC3)c2o1 ZINC000020611369 527472849 /nfs/dbraw/zinc/47/28/49/527472849.db2.gz BMMQZOXLNLHZPI-UHFFFAOYSA-N 1 2 439.851 3.758 50 10 biogenic IHCALO CCOC(=O)N1CC[NH+]([C@@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000020192773 556996656 /nfs/dbraw/zinc/99/66/56/556996656.db2.gz JVDRQVFPTSFIAT-HXUWFJFHSA-N 1 2 426.904 3.852 50 10 IHCALO O=S(=O)(c1cccs1)N1CC[NH+](Cc2cc3oc4ccccc4c3cc2O)CC1 ZINC000023486379 557363801 /nfs/dbraw/zinc/36/38/01/557363801.db2.gz XGFNOTOUXNZMEQ-UHFFFAOYSA-N 1 2 428.535 3.860 50 10 IHCALO COc1ccc(N2CC[NH+](Cc3nc(-c4ccc(N5CCCCCC5)nc4)no3)CC2)cc1 ZINC000065216266 569116972 /nfs/dbraw/zinc/11/69/72/569116972.db2.gz ZJXCRGGOOZMLCI-UHFFFAOYSA-N 1 2 448.571 3.843 50 10 IHCALO CCOc1ccc(N2C(=O)C(=CNc3ccc([NH+](CC)CC)cc3)C(=O)NC2=S)cc1 ZINC000013809760 132354700 /nfs/dbraw/zinc/35/47/00/132354700.db2.gz WHTGBKCEMPNUMV-HMMYKYKNSA-N 1 2 438.553 3.675 50 10 IHCALO CN1CCCc2cc([C@@H](CNC(=O)c3ccccc3C(F)(F)F)[NH+]3CCOCC3)ccc21 ZINC000013008315 536397664 /nfs/dbraw/zinc/39/76/64/536397664.db2.gz QTXGIPDWEWVSKO-JOCHJYFZSA-N 1 2 447.501 3.891 50 10 IHCALO O=C(c1ccco1)c1coc2ccc(O)c(C[NH+]3CCN(C(=O)c4ccccc4)CC3)c12 ZINC000526052339 556849575 /nfs/dbraw/zinc/84/95/75/556849575.db2.gz SRPRKSIARFRQEF-UHFFFAOYSA-N 1 2 430.460 3.920 50 10 IHCALO COc1ccc(N2CCN(C(=O)C[N@@H+]3CCC[C@@H]3c3nc4ccccc4s3)CC2)cc1 ZINC000009635586 132324208 /nfs/dbraw/zinc/32/42/08/132324208.db2.gz VLISOBUOPIKOTN-OAQYLSRUSA-N 1 2 436.581 3.791 50 10 IHCALO COc1ccc(N2CCN(C(=O)C[N@H+]3CCC[C@@H]3c3nc4ccccc4s3)CC2)cc1 ZINC000009635586 132324209 /nfs/dbraw/zinc/32/42/09/132324209.db2.gz VLISOBUOPIKOTN-OAQYLSRUSA-N 1 2 436.581 3.791 50 10 IHCALO O=C(C[NH+]1CCN(c2ccc(OCc3ccccc3)cc2)CC1)Nc1cccc2nonc21 ZINC000013324558 132346508 /nfs/dbraw/zinc/34/65/08/132346508.db2.gz KWMUMWXKJRGUAY-UHFFFAOYSA-N 1 2 443.507 3.563 50 10 IHCALO CCCCOc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc1 ZINC000020604013 520870225 /nfs/dbraw/zinc/87/02/25/520870225.db2.gz LHJZZZDIXOXPGT-DEOSSOPVSA-N 1 2 425.573 3.735 50 10 IHCALO CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C1=O ZINC000006378719 556085899 /nfs/dbraw/zinc/08/58/99/556085899.db2.gz XTGFJFFDDPHDJB-XDHOZWIPSA-N 1 2 427.526 3.760 50 10 IHCALO CN1CCc2cc([C@@H](CNC(=O)c3ccc(C(F)(F)F)cc3)[NH+]3CCOCC3)ccc21 ZINC000022733298 523998552 /nfs/dbraw/zinc/99/85/52/523998552.db2.gz UOXVNCNGWVODJQ-OAQYLSRUSA-N 1 2 433.474 3.501 50 10 IHCALO CC(NCCCn1cc[nH+]c1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000018091192 556683533 /nfs/dbraw/zinc/68/35/33/556683533.db2.gz UIDOGKACTUAUDT-NTCAYCPXSA-N 1 2 434.447 3.712 50 10 IHCALO CN(C)c1ccc(/C=C\C(=O)N2CCC[N@H+](Cc3cn4cc(Cl)ccc4n3)CC2)cc1 ZINC000096054795 569381023 /nfs/dbraw/zinc/38/10/23/569381023.db2.gz JWGPCKYCFGAEEM-WDZFZDKYSA-N 1 2 437.975 3.801 50 10 IHCALO CN(C)c1ccc(/C=C\C(=O)N2CCC[N@@H+](Cc3cn4cc(Cl)ccc4n3)CC2)cc1 ZINC000096054795 569381025 /nfs/dbraw/zinc/38/10/25/569381025.db2.gz JWGPCKYCFGAEEM-WDZFZDKYSA-N 1 2 437.975 3.801 50 10 IHCALO O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCCn1cc[nH+]c1 ZINC000009187644 569510401 /nfs/dbraw/zinc/51/04/01/569510401.db2.gz FMILKTBUGHVVCT-LGMDPLHJSA-N 1 2 449.001 3.724 50 10 IHCALO O=C(CCCN1C(=O)/C(=C\c2cccc(Cl)c2)SC1=S)NCCCn1cc[nH+]c1 ZINC000009187773 569510441 /nfs/dbraw/zinc/51/04/41/569510441.db2.gz QDKNYTZXLYEVMG-GHRIWEEISA-N 1 2 449.001 3.724 50 10 IHCALO CN1CC[NH+](Cc2c3c(ccc2O)occ3C(=O)c2ccc(Br)cc2)CC1 ZINC000218527437 557206113 /nfs/dbraw/zinc/20/61/13/557206113.db2.gz DYWYLHKVDJNDIH-UHFFFAOYSA-N 1 2 429.314 3.879 50 10 IHCALO C[NH+]1CCN(Cc2c3c(ccc2O)occ3C(=O)c2ccc(Br)cc2)CC1 ZINC000218527437 557206115 /nfs/dbraw/zinc/20/61/15/557206115.db2.gz DYWYLHKVDJNDIH-UHFFFAOYSA-N 1 2 429.314 3.879 50 10 IHCALO COc1ccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000056945952 569428111 /nfs/dbraw/zinc/42/81/11/569428111.db2.gz MARUUGRTLZZPEC-QHCPKHFHSA-N 1 2 435.524 3.590 50 10 IHCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3Cl)C2=O)cc1 ZINC000009076621 132302223 /nfs/dbraw/zinc/30/22/23/132302223.db2.gz WXUUYLQOKYRHRL-DTQAZKPQSA-N 1 2 428.945 3.930 50 10 IHCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000009354911 132314266 /nfs/dbraw/zinc/31/42/66/132314266.db2.gz RVKSNXLGAPKSJD-QGOAFFKASA-N 1 2 428.945 3.930 50 10 IHCALO CN1CCc2cc([C@@H](CNC(=O)c3ccccc3C(F)(F)F)[NH+]3CCOCC3)ccc21 ZINC000022733337 523998454 /nfs/dbraw/zinc/99/84/54/523998454.db2.gz HHTAFKLETFTBRX-OAQYLSRUSA-N 1 2 433.474 3.501 50 10 IHCALO CN1CCc2cc([C@H](CNC(=O)Cc3cccc4ccccc43)[NH+]3CCOCC3)ccc21 ZINC000022733491 523999197 /nfs/dbraw/zinc/99/91/97/523999197.db2.gz QWKRRZPOCHWYFQ-SANMLTNESA-N 1 2 429.564 3.564 50 10 IHCALO Cc1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000012868135 526091570 /nfs/dbraw/zinc/09/15/70/526091570.db2.gz ZUYRBGHWSOJHHD-PXLXIMEGSA-N 1 2 434.540 3.955 50 10 IHCALO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]CCc1c[nH]c2ccc(C)cc12 ZINC000009060409 556243967 /nfs/dbraw/zinc/24/39/67/556243967.db2.gz WJXZMUUVDIDHCK-ULJHMMPZSA-N 1 2 430.508 3.848 50 10 IHCALO COc1ccc(N2CCN([C@H]3CCC[N@H+](Cc4nc5c(s4)CCCC5)C3)CC2)cc1 ZINC000020351286 557008983 /nfs/dbraw/zinc/00/89/83/557008983.db2.gz CFLQBDXNIUFCFA-FQEVSTJZSA-N 1 2 426.630 3.817 50 10 IHCALO COc1ccc(N2CCN([C@H]3CCC[N@@H+](Cc4nc5c(s4)CCCC5)C3)CC2)cc1 ZINC000020351286 557008987 /nfs/dbraw/zinc/00/89/87/557008987.db2.gz CFLQBDXNIUFCFA-FQEVSTJZSA-N 1 2 426.630 3.817 50 10 IHCALO CC(=O)N1CCc2cc(-c3ccc(C(=O)NCCSCc4[nH]c[nH+]c4C)cc3)ccc21 ZINC000065027022 569090172 /nfs/dbraw/zinc/09/01/72/569090172.db2.gz QBAOMIMYPOKDQX-UHFFFAOYSA-N 1 2 434.565 3.957 50 10 IHCALO CC[NH+]1CCN(Cc2c(O)ccc3c(C)c(-c4cc(OC)ccc4OC)c(=O)oc32)CC1 ZINC000020612261 521686873 /nfs/dbraw/zinc/68/68/73/521686873.db2.gz ZMUWVKDYVFAGKV-UHFFFAOYSA-N 1 2 438.524 3.629 50 10 biogenic IHCALO C[NH+](C)c1ccc(-n2cccc2/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1 ZINC000012363143 522127112 /nfs/dbraw/zinc/12/71/12/522127112.db2.gz CLKFOXJWKNDLGM-NBVRZTHBSA-N 1 2 434.496 3.514 50 10 IHCALO O=C1C(=CNCCCn2cc[nH+]c2)C(c2ccccc2)=NN1c1nc2ccccc2s1 ZINC000100699362 556650883 /nfs/dbraw/zinc/65/08/83/556650883.db2.gz MWDUJURVFGJHOC-OBGWFSINSA-N 1 2 428.521 3.808 50 10 IHCALO COC(=O)Cc1c(C)c2ccc(O)c(C[NH+]3CCC(Cc4ccccc4)CC3)c2oc1=O ZINC000095480629 569373955 /nfs/dbraw/zinc/37/39/55/569373955.db2.gz OHJLFBSVGCEVNO-UHFFFAOYSA-N 1 2 435.520 3.977 50 10 IHCALO COc1ccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000056945953 569428105 /nfs/dbraw/zinc/42/81/05/569428105.db2.gz MARUUGRTLZZPEC-HSZRJFAPSA-N 1 2 435.524 3.590 50 10 IHCALO COc1ccc(N2CC[NH+](Cc3csc(CC(=O)Nc4ccc(C)cc4)n3)CC2)cc1 ZINC000057270870 569430328 /nfs/dbraw/zinc/43/03/28/569430328.db2.gz XRDGZBNBTHHGMS-UHFFFAOYSA-N 1 2 436.581 3.964 50 10 IHCALO CC(NCCc1c[nH]c[nH+]1)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000008695080 569470216 /nfs/dbraw/zinc/47/02/16/569470216.db2.gz BQFPVIRGCMWTSG-HMMYKYKNSA-N 1 2 428.521 3.877 50 10 IHCALO CC(NCCc1c[nH+]c[nH]1)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000008695080 569470217 /nfs/dbraw/zinc/47/02/17/569470217.db2.gz BQFPVIRGCMWTSG-HMMYKYKNSA-N 1 2 428.521 3.877 50 10 IHCALO CCCCOc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1 ZINC000022733253 520869375 /nfs/dbraw/zinc/86/93/75/520869375.db2.gz GFNWIYUKENMKBS-RUZDIDTESA-N 1 2 437.584 3.661 50 10 IHCALO CCc1nc2n(n1)C(=O)C([C@H](c1ccccc1)[NH+]1CCN(c3ccc(OC)cc3)CC1)S2 ZINC000022854943 522537127 /nfs/dbraw/zinc/53/71/27/522537127.db2.gz QQYHCFPBZSQVMW-NRFANRHFSA-N 1 2 449.580 3.979 50 10 IHCALO CN1CCCc2cc([C@@H](CNC(=O)c3ccc(C(F)(F)F)cc3)[NH+]3CCOCC3)ccc21 ZINC000013008287 536397779 /nfs/dbraw/zinc/39/77/79/536397779.db2.gz MYSBOJZFZNWDDT-JOCHJYFZSA-N 1 2 447.501 3.891 50 10 IHCALO Cc1cc(C(=O)C[N@@H+](C)Cc2ccc(Cl)cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000016590392 556616832 /nfs/dbraw/zinc/61/68/32/556616832.db2.gz VSSSRRUPGJHDGM-UHFFFAOYSA-N 1 2 445.972 3.710 50 10 IHCALO Cc1cc(C(=O)C[N@H+](C)Cc2ccc(Cl)cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000016590392 556616833 /nfs/dbraw/zinc/61/68/33/556616833.db2.gz VSSSRRUPGJHDGM-UHFFFAOYSA-N 1 2 445.972 3.710 50 10 IHCALO C[NH+](C)c1ccc(-n2cccc2/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1 ZINC000002394816 132253558 /nfs/dbraw/zinc/25/35/58/132253558.db2.gz OCJHOFYNPMUDTI-ZHZULCJRSA-N 1 2 434.496 3.514 50 10 IHCALO C[N@H+](CCS(=O)(=O)c1cc(Cl)ccc1Cl)Cc1ccc(N2CCOCC2)cc1 ZINC000011193364 132337492 /nfs/dbraw/zinc/33/74/92/132337492.db2.gz FUOMHVPISHTBCP-UHFFFAOYSA-N 1 2 443.396 3.736 50 10 IHCALO C[N@@H+](CCS(=O)(=O)c1cc(Cl)ccc1Cl)Cc1ccc(N2CCOCC2)cc1 ZINC000011193364 132337494 /nfs/dbraw/zinc/33/74/94/132337494.db2.gz FUOMHVPISHTBCP-UHFFFAOYSA-N 1 2 443.396 3.736 50 10 IHCALO CN1CCc2cc([C@@H](CNC(=O)Cc3cccc4ccccc43)[NH+]3CCOCC3)ccc21 ZINC000022733488 523998647 /nfs/dbraw/zinc/99/86/47/523998647.db2.gz QWKRRZPOCHWYFQ-AREMUKBSSA-N 1 2 429.564 3.564 50 10 IHCALO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2c(O)ccc3cc(-c4ccccc4)c(=O)oc32)C1 ZINC000085387532 557346046 /nfs/dbraw/zinc/34/60/46/557346046.db2.gz VQRWNRTZFBOALJ-FXAWDEMLSA-N 1 2 440.499 3.947 50 10 IHCALO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@@H+](Cc2c(O)ccc3cc(-c4ccccc4)c(=O)oc32)C1 ZINC000085387532 557346050 /nfs/dbraw/zinc/34/60/50/557346050.db2.gz VQRWNRTZFBOALJ-FXAWDEMLSA-N 1 2 440.499 3.947 50 10 IHCALO O=C(CCCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NCCCn1cc[nH+]c1 ZINC000009187764 569510481 /nfs/dbraw/zinc/51/04/81/569510481.db2.gz VEBKAYXGTZXVSD-LGMDPLHJSA-N 1 2 449.001 3.724 50 10 IHCALO CCCCOc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc1 ZINC000020604011 520869701 /nfs/dbraw/zinc/86/97/01/520869701.db2.gz LHJZZZDIXOXPGT-XMMPIXPASA-N 1 2 425.573 3.735 50 10 IHCALO CC[NH+]1CCN(Cc2c(O)ccc3c(C)c(-c4ccc(OC)cc4OC)c(=O)oc32)CC1 ZINC000020611847 521686650 /nfs/dbraw/zinc/68/66/50/521686650.db2.gz GIJFJHHQGQGIRF-UHFFFAOYSA-N 1 2 438.524 3.629 50 10 biogenic IHCALO Cc1[nH+]c[nH]c1CSCCNC(=O)c1ccc2c(c1)NC(=O)C(=Cc1ccccc1)O2 ZINC000032984098 556603251 /nfs/dbraw/zinc/60/32/51/556603251.db2.gz OYAQPFZTZBWTOH-NHDPSOOVSA-N 1 2 434.521 3.753 50 10 IHCALO O=c1cccc2n1C[C@@H]1C[C@H]2C[N@H+](Cc2c(O)ccc3cc(-c4ccccc4)c(=O)oc32)C1 ZINC000011865353 556664721 /nfs/dbraw/zinc/66/47/21/556664721.db2.gz VQRWNRTZFBOALJ-XLIONFOSSA-N 1 2 440.499 3.947 50 10 biogenic IHCALO O=c1cccc2n1C[C@@H]1C[C@H]2C[N@@H+](Cc2c(O)ccc3cc(-c4ccccc4)c(=O)oc32)C1 ZINC000011865353 556664723 /nfs/dbraw/zinc/66/47/23/556664723.db2.gz VQRWNRTZFBOALJ-XLIONFOSSA-N 1 2 440.499 3.947 50 10 biogenic IHCALO COc1ccc(N2CC[NH+](Cc3nc(-c4cccc(Br)c4)no3)CC2)cc1 ZINC000058173550 556768920 /nfs/dbraw/zinc/76/89/20/556768920.db2.gz FXHCOHNVXITZAY-UHFFFAOYSA-N 1 2 429.318 3.830 50 10 IHCALO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(Cl)c2O)N3)C1 ZINC000020100251 556979911 /nfs/dbraw/zinc/97/99/11/556979911.db2.gz QKQHAQZFVPLHSW-AWEZNQCLSA-N 1 2 428.739 3.712 50 10 IHCALO C[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(Cl)c2O)N3)C1 ZINC000020100251 556979914 /nfs/dbraw/zinc/97/99/14/556979914.db2.gz QKQHAQZFVPLHSW-AWEZNQCLSA-N 1 2 428.739 3.712 50 10 IHCALO CCC(NCCc1c[nH]c[nH+]1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000100432893 557261359 /nfs/dbraw/zinc/26/13/59/557261359.db2.gz PEEXQWUFSWCKPL-QINSGFPZSA-N 1 2 434.447 3.781 50 10 IHCALO CCC(NCCc1c[nH+]c[nH]1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000100432893 557261362 /nfs/dbraw/zinc/26/13/62/557261362.db2.gz PEEXQWUFSWCKPL-QINSGFPZSA-N 1 2 434.447 3.781 50 10 IHCALO Cc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)NC2=S)cc1C ZINC000000977380 132236484 /nfs/dbraw/zinc/23/64/84/132236484.db2.gz KQRYANHTOKMBJF-PXLXIMEGSA-N 1 2 444.560 3.991 50 10 IHCALO C[NH+]1CCN(c2cc(Nc3ccc(F)cc3)c3c(c2N)C(=O)c2ccccc2C3=O)CC1 ZINC000008974461 132299215 /nfs/dbraw/zinc/29/92/15/132299215.db2.gz XGIQRVKKOVSGRD-UHFFFAOYSA-N 1 2 430.483 3.679 50 10 IHCALO COc1ccc(Nc2cc(N3CC[NH+](C)CC3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1 ZINC000009130424 132305931 /nfs/dbraw/zinc/30/59/31/132305931.db2.gz LAJGIMIBWMVXGJ-UHFFFAOYSA-N 1 2 442.519 3.548 50 10 IHCALO Cc1ccc(Nc2cc(N3CC[NH+](C)CC3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1 ZINC000013592320 132351429 /nfs/dbraw/zinc/35/14/29/132351429.db2.gz NXCCXYYWOMZNQP-UHFFFAOYSA-N 1 2 426.520 3.848 50 10 IHCALO COc1ccc(N2CC[NH+](CC(=O)N3c4cc5c(cc4C(C)=CC3(C)C)OCO5)CC2)cc1 ZINC000334160394 524423599 /nfs/dbraw/zinc/42/35/99/524423599.db2.gz CQDWUOUPTFGMMM-UHFFFAOYSA-N 1 2 449.551 3.775 50 10 IHCALO COc1ccc(N2CC[NH+](CC(=O)c3cc(C)n(-c4ccc5c(c4)OCO5)c3C)CC2)cc1 ZINC000012608697 524424045 /nfs/dbraw/zinc/42/40/45/524424045.db2.gz NPHBATGBMXBOKV-UHFFFAOYSA-N 1 2 447.535 3.836 50 10 IHCALO COc1ccc(N2CC[NH+](CCCNc3c(=O)c(=O)c3-c3ccc(C(C)C)cc3)CC2)cc1 ZINC000020510293 524425061 /nfs/dbraw/zinc/42/50/61/524425061.db2.gz JHQYWOVLCHKZRU-UHFFFAOYSA-N 1 2 447.579 3.706 50 10 IHCALO COc1ccc(N2CC[NH+]([C@H](c3ccc(C)cc3)C3Sc4ncnn4C3=O)CC2)cc1 ZINC000022609314 524431057 /nfs/dbraw/zinc/43/10/57/524431057.db2.gz ZBKCCFZKCRJEDD-HXUWFJFHSA-N 1 2 435.553 3.725 50 10 IHCALO COc1ccc(N2CCN(C(=O)C[N@H+](Cc3ccco3)Cc3cccs3)CC2)cc1 ZINC000007360303 536680511 /nfs/dbraw/zinc/68/05/11/536680511.db2.gz DOGGHOQRWKFNCD-UHFFFAOYSA-N 1 2 425.554 3.701 50 10 IHCALO COc1ccc(N2CCN(C(=O)C[N@@H+](Cc3ccco3)Cc3cccs3)CC2)cc1 ZINC000007360303 536680520 /nfs/dbraw/zinc/68/05/20/536680520.db2.gz DOGGHOQRWKFNCD-UHFFFAOYSA-N 1 2 425.554 3.701 50 10 IHCALO CCN1C(=O)C(=CNc2c(-c3cccs3)[nH+]c3cc(C)ccn32)C(=O)N(CC)C1=S ZINC000013145571 569311930 /nfs/dbraw/zinc/31/19/30/569311930.db2.gz IGKHJEQKZBYWDX-UHFFFAOYSA-N 1 2 439.566 3.663 50 10 IHCALO O=C1c2ccccc2-c2onc3c2c1c(NCC[NH+]1CCOCC1)cc3N1CCCCC1 ZINC000020322099 569360273 /nfs/dbraw/zinc/36/02/73/569360273.db2.gz CJHROQPPNCFYEU-UHFFFAOYSA-N 1 2 432.524 3.774 50 10 IHCALO C[NH+]1CCN(c2cc(Nc3cccc(F)c3)c3c(c2N)C(=O)c2ccccc2C3=O)CC1 ZINC000009130407 132306023 /nfs/dbraw/zinc/30/60/23/132306023.db2.gz CJVFLIBSCIEGAI-UHFFFAOYSA-N 1 2 430.483 3.679 50 10 IHCALO O=S(=O)(c1cc(Cl)ccc1Cl)N1CC[NH+](Cc2cc3c(cc2O)CCC3)CC1 ZINC000012814861 527265274 /nfs/dbraw/zinc/26/52/74/527265274.db2.gz PYQATAFPDNNQRK-UHFFFAOYSA-N 1 2 441.380 3.694 50 10 IHCALO CCN(CC)c1nnc(-n2cccc2C[NH+]2CCN(c3ccc(OC)cc3)CC2)s1 ZINC000020576651 520935435 /nfs/dbraw/zinc/93/54/35/520935435.db2.gz RGPYKULTPRIGGD-UHFFFAOYSA-N 1 2 426.590 3.506 50 10 IHCALO CN1CCc2cc([C@H](CNC(=O)c3ccc(C(F)(F)F)cc3)[NH+]3CCOCC3)ccc21 ZINC000022733301 523999589 /nfs/dbraw/zinc/99/95/89/523999589.db2.gz UOXVNCNGWVODJQ-NRFANRHFSA-N 1 2 433.474 3.501 50 10 IHCALO COc1ccc(N2CC[NH+]([C@H](c3ccccc3)C3Sc4nc(C)nn4C3=O)CC2)cc1 ZINC000023156828 557031980 /nfs/dbraw/zinc/03/19/80/557031980.db2.gz QVXBVRYKIJLZPQ-HXUWFJFHSA-N 1 2 435.553 3.725 50 10 IHCALO CN(C)c1ccc(CN(C)C(=O)CN2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000023377648 557088712 /nfs/dbraw/zinc/08/87/12/557088712.db2.gz IYTYRMIYZIODMT-UHFFFAOYSA-N 1 2 448.533 3.548 50 10 IHCALO CN(C)c1ccc(CN(C)C(=O)C[NH+]2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000023377648 557088717 /nfs/dbraw/zinc/08/87/17/557088717.db2.gz IYTYRMIYZIODMT-UHFFFAOYSA-N 1 2 448.533 3.548 50 10 IHCALO O=C1c2ccccc2C(=O)C1(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1 ZINC000020178004 569354664 /nfs/dbraw/zinc/35/46/64/569354664.db2.gz LKWFRRHYGQTOTK-UHFFFAOYSA-N 1 2 441.487 3.734 50 10 IHCALO CCCCOc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1 ZINC000022733255 520869954 /nfs/dbraw/zinc/86/99/54/520869954.db2.gz GFNWIYUKENMKBS-VWLOTQADSA-N 1 2 437.584 3.661 50 10 IHCALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccccc1)[NH+]1CCN(c3ccc(OC)cc3)CC1)S2 ZINC000022854944 522536751 /nfs/dbraw/zinc/53/67/51/522536751.db2.gz QQYHCFPBZSQVMW-OAQYLSRUSA-N 1 2 449.580 3.979 50 10 IHCALO CCc1cc2c(C)cc(=O)oc2c(C[N@H+](Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c1O ZINC000032899864 556531699 /nfs/dbraw/zinc/53/16/99/556531699.db2.gz PXOGUDACMFYYRA-LJQANCHMSA-N 1 2 441.549 3.559 50 10 IHCALO CCc1cc2c(C)cc(=O)oc2c(C[N@@H+](Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c1O ZINC000032899864 556531702 /nfs/dbraw/zinc/53/17/02/556531702.db2.gz PXOGUDACMFYYRA-LJQANCHMSA-N 1 2 441.549 3.559 50 10 IHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccc(F)c(F)c3)c3ccco3)CC2)cc1 ZINC000056946234 569428144 /nfs/dbraw/zinc/42/81/44/569428144.db2.gz SXQZRZCYUUWTIL-QFIPXVFZSA-N 1 2 441.478 3.860 50 10 IHCALO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Cl)c2O)N3)C1 ZINC000020100254 556980001 /nfs/dbraw/zinc/98/00/01/556980001.db2.gz QKQHAQZFVPLHSW-CQSZACIVSA-N 1 2 428.739 3.712 50 10 IHCALO C[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Cl)c2O)N3)C1 ZINC000020100254 556980002 /nfs/dbraw/zinc/98/00/02/556980002.db2.gz QKQHAQZFVPLHSW-CQSZACIVSA-N 1 2 428.739 3.712 50 10 IHCALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)S2)CC1 ZINC000020323857 557007698 /nfs/dbraw/zinc/00/76/98/557007698.db2.gz CSHDSSBEFFZDFU-BOPFTXTBSA-N 1 2 432.889 3.726 50 10 IHCALO COc1ccc(N2CC[NH+]([C@@H](c3ccccc3)C3Sc4nc(C)nn4C3=O)CC2)cc1 ZINC000023156826 557031990 /nfs/dbraw/zinc/03/19/90/557031990.db2.gz QVXBVRYKIJLZPQ-FQEVSTJZSA-N 1 2 435.553 3.725 50 10 IHCALO O=S(=O)(c1cccs1)N1CC[NH+](Cc2cc3c(cc2O)[nH]c2ccccc23)CC1 ZINC000049581394 557116601 /nfs/dbraw/zinc/11/66/01/557116601.db2.gz QNGMMJWTJXVGDC-UHFFFAOYSA-N 1 2 427.551 3.595 50 10 IHCALO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)C[N@@H+]1Cc1ccccc1O ZINC000014997789 557841012 /nfs/dbraw/zinc/84/10/12/557841012.db2.gz BHNVPECGHKKPHU-OFNKIYASSA-N 1 2 430.504 3.605 50 10 IHCALO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)C[N@H+]1Cc1ccccc1O ZINC000014997789 557841015 /nfs/dbraw/zinc/84/10/15/557841015.db2.gz BHNVPECGHKKPHU-OFNKIYASSA-N 1 2 430.504 3.605 50 10 IHCALO O=C1c2ccccc2-c2onc3c2c1c(NC1CCCCC1)cc3N1CC[NH+](CCO)CC1 ZINC000020322257 569360191 /nfs/dbraw/zinc/36/01/91/569360191.db2.gz AZWPIDQKDQFFBR-UHFFFAOYSA-N 1 2 446.551 3.898 50 10 IHCALO CC(C)Oc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc1 ZINC000021886910 519778737 /nfs/dbraw/zinc/77/87/37/519778737.db2.gz GCTFUDWUKQZGBM-VWLOTQADSA-N 1 2 437.584 3.660 50 10 IHCALO CC(C)Oc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc1 ZINC000021886908 519778770 /nfs/dbraw/zinc/77/87/70/519778770.db2.gz GCTFUDWUKQZGBM-RUZDIDTESA-N 1 2 437.584 3.660 50 10 IHCALO CN1CCCc2cc([C@H](CNC(=O)c3c(F)cccc3Cl)[NH+]3CCOCC3)ccc21 ZINC000016838299 569162767 /nfs/dbraw/zinc/16/27/67/569162767.db2.gz JJQIJUGGSVGQAF-NRFANRHFSA-N 1 2 431.939 3.665 50 10 IHCALO CCOc1ccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000056946181 569428120 /nfs/dbraw/zinc/42/81/20/569428120.db2.gz LFHYHKKFYFWNJK-XMMPIXPASA-N 1 2 449.551 3.980 50 10 IHCALO C[N@H+](CC(=O)Nc1ccccc1C(=O)c1ccccc1)Cc1ccc(N2CCOCC2)cc1 ZINC000009870967 132330612 /nfs/dbraw/zinc/33/06/12/132330612.db2.gz LNTFMULERXHLDK-UHFFFAOYSA-N 1 2 443.547 3.825 50 10 IHCALO C[N@@H+](CC(=O)Nc1ccccc1C(=O)c1ccccc1)Cc1ccc(N2CCOCC2)cc1 ZINC000009870967 132330613 /nfs/dbraw/zinc/33/06/13/132330613.db2.gz LNTFMULERXHLDK-UHFFFAOYSA-N 1 2 443.547 3.825 50 10 IHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccc(F)cc3)c3cccnc3)CC2)cc1 ZINC000016953867 524432204 /nfs/dbraw/zinc/43/22/04/524432204.db2.gz RBVZCNVWJHMSGL-DEOSSOPVSA-N 1 2 434.515 3.523 50 10 IHCALO COc1ccc(N2CC[NH+]([C@@H](c3ccc(C)cc3)C3Sc4ncnn4C3=O)CC2)cc1 ZINC000022609311 524433658 /nfs/dbraw/zinc/43/36/58/524433658.db2.gz ZBKCCFZKCRJEDD-FQEVSTJZSA-N 1 2 435.553 3.725 50 10 IHCALO Cc1ccc(-n2cc(C3=CC[N@H+](CC(=O)NCc4ccc(N(C)C)cc4)CC3)cn2)cc1C ZINC000035404300 525908742 /nfs/dbraw/zinc/90/87/42/525908742.db2.gz SJYBSJAIOZEKLM-UHFFFAOYSA-N 1 2 443.595 3.961 50 10 IHCALO Cc1ccc(-n2cc(C3=CC[N@@H+](CC(=O)NCc4ccc(N(C)C)cc4)CC3)cn2)cc1C ZINC000035404300 525908747 /nfs/dbraw/zinc/90/87/47/525908747.db2.gz SJYBSJAIOZEKLM-UHFFFAOYSA-N 1 2 443.595 3.961 50 10 IHCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)SC1=Cc1c[nH]nc1-c1ccccc1 ZINC000017248398 527044522 /nfs/dbraw/zinc/04/45/22/527044522.db2.gz PNTOMMLQSWKCKM-QNGOZBTKSA-N 1 2 429.549 3.865 50 10 IHCALO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]CCc1c[nH]c2ccc(F)cc12 ZINC000009060071 556244001 /nfs/dbraw/zinc/24/40/01/556244001.db2.gz COUIQFGYJYSIQY-HAHDFKILSA-N 1 2 434.471 3.679 50 10 IHCALO Cc1cc(O)c(C[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1C ZINC000016345904 556601444 /nfs/dbraw/zinc/60/14/44/556601444.db2.gz WEEQMQUUMINOTR-UHFFFAOYSA-N 1 2 429.369 3.822 50 10 IHCALO CN(C)c1ccc(C2N3CC4(c5ccccc5)C[NH+]2CC(c2ccccc2)(C3)C4O)cc1 ZINC000019489315 556768396 /nfs/dbraw/zinc/76/83/96/556768396.db2.gz JYBVSXPYGYSNIE-UHFFFAOYSA-N 1 2 425.576 3.633 50 10 IHCALO CC(C)c1ccc(N2C(=O)NC(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000019995781 556957052 /nfs/dbraw/zinc/95/70/52/556957052.db2.gz QTJOPFDQBFLEIX-KQWNVCNZSA-N 1 2 446.551 3.531 50 10 IHCALO O=c1cc(-c2ccccc2)c2ccc(O)c(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2o1 ZINC000409413061 557109487 /nfs/dbraw/zinc/10/94/87/557109487.db2.gz ARLDVUFLHIJXHG-MJGOQNOKSA-N 1 2 440.499 3.947 50 10 biogenic IHCALO O=c1cc(-c2ccccc2)c2ccc(O)c(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2o1 ZINC000409413061 557109490 /nfs/dbraw/zinc/10/94/90/557109490.db2.gz ARLDVUFLHIJXHG-MJGOQNOKSA-N 1 2 440.499 3.947 50 10 biogenic IHCALO O=C1C(=CNCCCn2cc[nH+]c2)C(c2ccccc2)=NN1c1nc2ccccc2s1 ZINC000017920672 557128950 /nfs/dbraw/zinc/12/89/50/557128950.db2.gz MWDUJURVFGJHOC-SDXDJHTJSA-N 1 2 428.521 3.808 50 10 IHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccc(F)c(F)c3)c3ccco3)CC2)cc1 ZINC000056946236 569428160 /nfs/dbraw/zinc/42/81/60/569428160.db2.gz SXQZRZCYUUWTIL-JOCHJYFZSA-N 1 2 441.478 3.860 50 10 IHCALO C[NH+]1CCN(Cc2c3c(ccc2O)occ3C(=O)c2ccc(Br)s2)CC1 ZINC000253412158 568903382 /nfs/dbraw/zinc/90/33/82/568903382.db2.gz QAZCQLIESBNKLY-UHFFFAOYSA-N 1 2 435.343 3.941 50 10 IHCALO CN1CC[NH+](Cc2c3c(ccc2O)occ3C(=O)c2ccc(Br)s2)CC1 ZINC000253412158 568903384 /nfs/dbraw/zinc/90/33/84/568903384.db2.gz QAZCQLIESBNKLY-UHFFFAOYSA-N 1 2 435.343 3.941 50 10 IHCALO COc1ccc(N2CCN(c3c(C(=O)N4CCCC4)c[nH+]c4ccc(F)cc43)CC2)cc1 ZINC000067287986 569467425 /nfs/dbraw/zinc/46/74/25/569467425.db2.gz QVTUBKXSVCYZJO-UHFFFAOYSA-N 1 2 434.515 3.945 50 10 IHCALO CCc1cc2c(C)cc(=O)oc2c(C[N@H+](Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c1O ZINC000032899865 556531653 /nfs/dbraw/zinc/53/16/53/556531653.db2.gz PXOGUDACMFYYRA-IBGZPJMESA-N 1 2 441.549 3.559 50 10 IHCALO CCc1cc2c(C)cc(=O)oc2c(C[N@@H+](Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c1O ZINC000032899865 556531655 /nfs/dbraw/zinc/53/16/55/556531655.db2.gz PXOGUDACMFYYRA-IBGZPJMESA-N 1 2 441.549 3.559 50 10 IHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)Oc3ccccc3)c3cccnc3)CC2)cc1 ZINC000056896169 563142681 /nfs/dbraw/zinc/14/26/81/563142681.db2.gz FMGUMOWXLPMYCP-DEOSSOPVSA-N 1 2 432.524 3.742 50 10 IHCALO COc1ccc(Cl)cc1C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCOCC1 ZINC000016838293 569162791 /nfs/dbraw/zinc/16/27/91/569162791.db2.gz HKSKDFOKRSCBHC-JOCHJYFZSA-N 1 2 443.975 3.534 50 10 IHCALO CCOc1ccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000056946180 569428148 /nfs/dbraw/zinc/42/81/48/569428148.db2.gz LFHYHKKFYFWNJK-DEOSSOPVSA-N 1 2 449.551 3.980 50 10 IHCALO CN1CCCc2cc([C@H](CNC(=O)c3ccc(C(F)(F)F)cc3)[NH+]3CCOCC3)ccc21 ZINC000013008291 536397398 /nfs/dbraw/zinc/39/73/98/536397398.db2.gz MYSBOJZFZNWDDT-QFIPXVFZSA-N 1 2 447.501 3.891 50 10 IHCALO Cc1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(C)n1-c1ccc(F)cc1 ZINC000033028082 556708561 /nfs/dbraw/zinc/70/85/61/556708561.db2.gz GKNSFAXBOJZCJW-UHFFFAOYSA-N 1 2 435.499 3.920 50 10 IHCALO CC(C)c1ccc(/C=C2\SC(=S)N(CCC(=O)NCCCn3cc[nH+]c3)C2=O)cc1 ZINC000009187750 562968014 /nfs/dbraw/zinc/96/80/14/562968014.db2.gz RTYVNRXOXPEONS-RGEXLXHISA-N 1 2 442.610 3.804 50 10 IHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3c(F)cccc3F)c3ccco3)CC2)cc1 ZINC000056946051 569428210 /nfs/dbraw/zinc/42/82/10/569428210.db2.gz UYHQLQCKVLAWKR-NRFANRHFSA-N 1 2 441.478 3.860 50 10 IHCALO CN1CCc2cc([C@H](CNC(=O)C3(c4cccs4)CCCC3)[NH+]3CCOCC3)ccc21 ZINC000038671983 569466592 /nfs/dbraw/zinc/46/65/92/569466592.db2.gz RLUKMGUOHGDHHZ-QFIPXVFZSA-N 1 2 439.625 3.742 50 10 IHCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000009355102 569525145 /nfs/dbraw/zinc/52/51/45/569525145.db2.gz OJUQZSJNNOFWFB-QGOAFFKASA-N 1 2 428.945 3.930 50 10 IHCALO COc1ccc(N2CCN(C(=O)C[N@@H+]3CCC[C@H]3c3nc4ccccc4s3)CC2)cc1 ZINC000009635587 132324177 /nfs/dbraw/zinc/32/41/77/132324177.db2.gz VLISOBUOPIKOTN-NRFANRHFSA-N 1 2 436.581 3.791 50 10 IHCALO COc1ccc(N2CCN(C(=O)C[N@H+]3CCC[C@H]3c3nc4ccccc4s3)CC2)cc1 ZINC000009635587 132324178 /nfs/dbraw/zinc/32/41/78/132324178.db2.gz VLISOBUOPIKOTN-NRFANRHFSA-N 1 2 436.581 3.791 50 10 IHCALO CN1CCc2cc([C@@H](CNC(=O)c3cccc(C(F)(F)F)c3)[NH+]3CCOCC3)ccc21 ZINC000022733282 523997961 /nfs/dbraw/zinc/99/79/61/523997961.db2.gz PMWTZBLLXZIETD-OAQYLSRUSA-N 1 2 433.474 3.501 50 10 IHCALO Cc1ccccc1N1CC[NH+](Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)CC1 ZINC000023935336 557126220 /nfs/dbraw/zinc/12/62/20/557126220.db2.gz PXVKMLOLEVTWQE-UHFFFAOYSA-N 1 2 445.563 3.648 50 10 IHCALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccs2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016915018 569165996 /nfs/dbraw/zinc/16/59/96/569165996.db2.gz HOIGUDWWWKWHBM-QFIPXVFZSA-N 1 2 441.622 3.892 50 10 IHCALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccs2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016915018 569165998 /nfs/dbraw/zinc/16/59/98/569165998.db2.gz HOIGUDWWWKWHBM-QFIPXVFZSA-N 1 2 441.622 3.892 50 10 IHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccccc3F)c3cccnc3)CC2)cc1 ZINC000016953885 569167345 /nfs/dbraw/zinc/16/73/45/569167345.db2.gz TYYYQBRWUDJMIJ-XMMPIXPASA-N 1 2 434.515 3.523 50 10 IHCALO CN(C)c1ccc(/C=C/C(=O)N2CCC[N@H+](Cc3cn4cc(Cl)ccc4n3)CC2)cc1 ZINC000078869383 569319611 /nfs/dbraw/zinc/31/96/11/569319611.db2.gz JWGPCKYCFGAEEM-IZZDOVSWSA-N 1 2 437.975 3.801 50 10 IHCALO CN(C)c1ccc(/C=C/C(=O)N2CCC[N@@H+](Cc3cn4cc(Cl)ccc4n3)CC2)cc1 ZINC000078869383 569319613 /nfs/dbraw/zinc/31/96/13/569319613.db2.gz JWGPCKYCFGAEEM-IZZDOVSWSA-N 1 2 437.975 3.801 50 10 IHCALO CCn1c2ccccc2nc1[C@H]1CCC[N@@H+]1CC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000079019989 569322344 /nfs/dbraw/zinc/32/23/44/569322344.db2.gz AGDXEBPSDPJHTC-XMMPIXPASA-N 1 2 447.583 3.551 50 10 IHCALO CCn1c2ccccc2nc1[C@H]1CCC[N@H+]1CC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000079019989 569322345 /nfs/dbraw/zinc/32/23/45/569322345.db2.gz AGDXEBPSDPJHTC-XMMPIXPASA-N 1 2 447.583 3.551 50 10 IHCALO CN1CCc2cc([C@@H](CNC(=O)C3(c4cccs4)CCCC3)[NH+]3CCOCC3)ccc21 ZINC000038671980 569466576 /nfs/dbraw/zinc/46/65/76/569466576.db2.gz RLUKMGUOHGDHHZ-JOCHJYFZSA-N 1 2 439.625 3.742 50 10 IHCALO COc1ccc(N2CC[NH+](Cc3cccn3-c3nnc(N4CCCCC4)s3)CC2)cc1 ZINC000020576707 524430314 /nfs/dbraw/zinc/43/03/14/524430314.db2.gz DORAZMJQFDOSEO-UHFFFAOYSA-N 1 2 438.601 3.650 50 10 IHCALO O=C1/C(=C/c2ccc(SC(F)(F)F)cc2)SC(=S)N1CC[NH+]1CCOCC1 ZINC000012799234 526941461 /nfs/dbraw/zinc/94/14/61/526941461.db2.gz DAQLWJVDYFRIRF-KAMYIIQDSA-N 1 2 434.530 3.832 50 10 IHCALO CN1CCCc2cc([C@H](CNC(=O)c3cccc(C(F)(F)F)c3)[NH+]3CCOCC3)ccc21 ZINC000013008285 536397794 /nfs/dbraw/zinc/39/77/94/536397794.db2.gz HOACCTUGFVYLBM-QFIPXVFZSA-N 1 2 447.501 3.891 50 10 IHCALO COc1ccc(N2CC[NH+](Cc3nc(-c4ccc(N5CCC[C@H](C)C5)nc4)no3)CC2)cc1 ZINC000049409663 557104612 /nfs/dbraw/zinc/10/46/12/557104612.db2.gz CSZAXZDVTAGQMM-IBGZPJMESA-N 1 2 448.571 3.699 50 10 IHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)Oc3ccccc3)c3cccnc3)CC2)cc1 ZINC000056896171 563142700 /nfs/dbraw/zinc/14/27/00/563142700.db2.gz FMGUMOWXLPMYCP-XMMPIXPASA-N 1 2 432.524 3.742 50 10 IHCALO COc1cccc(Nc2cc(N3CC[NH+](C)CC3)c(N)c3c2C(=O)c2ccccc2C3=O)c1 ZINC000008995698 132300163 /nfs/dbraw/zinc/30/01/63/132300163.db2.gz QIFNWICPEJHFBM-UHFFFAOYSA-N 1 2 442.519 3.548 50 10 IHCALO COc1ccc(/C=C2\SC(N3CC[NH+](Cc4ccc(F)cc4)CC3)=NC2=O)c(OC)c1 ZINC000020607152 523429360 /nfs/dbraw/zinc/42/93/60/523429360.db2.gz WSUZIJJFZSMXID-BKUYFWCQSA-N 1 2 441.528 3.631 50 10 IHCALO CN1CCc2cc([C@H](CNC(=O)c3cccc(C(F)(F)F)c3)[NH+]3CCOCC3)ccc21 ZINC000022733285 523999280 /nfs/dbraw/zinc/99/92/80/523999280.db2.gz PMWTZBLLXZIETD-NRFANRHFSA-N 1 2 433.474 3.501 50 10 IHCALO COc1ccc(N2CCN(c3ncc4c(n3)CC[N@@H+](Cc3ccc(F)cc3)C4)CC2)cc1 ZINC000021640166 524438193 /nfs/dbraw/zinc/43/81/93/524438193.db2.gz PRMQLVVPOCMKPM-UHFFFAOYSA-N 1 2 433.531 3.509 50 10 IHCALO COc1ccc(N2CCN(c3ncc4c(n3)CC[N@H+](Cc3ccc(F)cc3)C4)CC2)cc1 ZINC000021640166 524438203 /nfs/dbraw/zinc/43/82/03/524438203.db2.gz PRMQLVVPOCMKPM-UHFFFAOYSA-N 1 2 433.531 3.509 50 10 IHCALO COc1ccc(N2CCN(c3ncc4c(n3)CC[N@@H+](Cc3cccc(F)c3)C4)CC2)cc1 ZINC000021640115 524439198 /nfs/dbraw/zinc/43/91/98/524439198.db2.gz PNKQBHMMQAIIFZ-UHFFFAOYSA-N 1 2 433.531 3.509 50 10 IHCALO COc1ccc(N2CCN(c3ncc4c(n3)CC[N@H+](Cc3cccc(F)c3)C4)CC2)cc1 ZINC000021640115 524439204 /nfs/dbraw/zinc/43/92/04/524439204.db2.gz PNKQBHMMQAIIFZ-UHFFFAOYSA-N 1 2 433.531 3.509 50 10 IHCALO CN1CCCc2cc([C@@H](CNC(=O)c3cccc(C(F)(F)F)c3)[NH+]3CCOCC3)ccc21 ZINC000013008281 536397600 /nfs/dbraw/zinc/39/76/00/536397600.db2.gz HOACCTUGFVYLBM-JOCHJYFZSA-N 1 2 447.501 3.891 50 10 IHCALO Cc1noc(C)c1CN1CC[NH+](Cc2c3c(C(=O)c4ccco4)coc3ccc2O)CC1 ZINC000218570911 557208023 /nfs/dbraw/zinc/20/80/23/557208023.db2.gz IFSNSHFQWGMILH-UHFFFAOYSA-N 1 2 435.480 3.885 50 10 IHCALO Cc1cc(C(=O)COC(=O)c2ccc(C[NH+]3CCOCC3)cc2)c(C)n1-c1ccccc1 ZINC000089579992 568938727 /nfs/dbraw/zinc/93/87/27/568938727.db2.gz MABPMQOMJFKECY-UHFFFAOYSA-N 1 2 432.520 3.966 50 10 IHCALO Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3cc4c(cc3O)[nH]c3ccccc34)CC2)cc1 ZINC000013165388 569125782 /nfs/dbraw/zinc/12/57/82/569125782.db2.gz QKHGGOWFGBZOML-UHFFFAOYSA-N 1 2 435.549 3.842 50 10 IHCALO Cc1ccc(C)n1-c1ccc(C(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)cc1 ZINC000014847405 569182702 /nfs/dbraw/zinc/18/27/02/569182702.db2.gz UFMZADMFOWFMHE-UHFFFAOYSA-N 1 2 430.552 3.927 50 10 IHCALO Cc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)NC2=S)cc1 ZINC000001172508 132238274 /nfs/dbraw/zinc/23/82/74/132238274.db2.gz ZTKZDPZZQLIUTQ-RCCKNPSSSA-N 1 2 430.533 3.683 50 10 IHCALO COc1ccc(N2CC[NH+](CC(=O)Nc3cc(-c4ccc(Cl)cc4)nn3C)CC2)cc1 ZINC000058159660 556764028 /nfs/dbraw/zinc/76/40/28/556764028.db2.gz OFNZHJGMJINXET-UHFFFAOYSA-N 1 2 439.947 3.510 50 10 IHCALO CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(O)c(CN3CC[NH+](C)CC3)c21 ZINC000022917758 521393993 /nfs/dbraw/zinc/39/39/93/521393993.db2.gz JJIHTANZKRUJHZ-UHFFFAOYSA-N 1 2 437.540 3.577 50 10 IHCALO CCCC[N@H+](C)Cc1cc(I)cc(I)c1O ZINC000016662955 556621174 /nfs/dbraw/zinc/62/11/74/556621174.db2.gz HLPMJIXTTXLPFE-UHFFFAOYSA-N 1 2 445.082 3.833 50 10 IHCALO CCCC[N@@H+](C)Cc1cc(I)cc(I)c1O ZINC000016662955 556621175 /nfs/dbraw/zinc/62/11/75/556621175.db2.gz HLPMJIXTTXLPFE-UHFFFAOYSA-N 1 2 445.082 3.833 50 10 IHCALO COc1ccc(Cl)cc1C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCOCC1 ZINC000016838296 569162780 /nfs/dbraw/zinc/16/27/80/569162780.db2.gz HKSKDFOKRSCBHC-QFIPXVFZSA-N 1 2 443.975 3.534 50 10 IHCALO CCn1c2ccccc2nc1[C@@H]1CCC[N@@H+]1CC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000079019985 569322340 /nfs/dbraw/zinc/32/23/40/569322340.db2.gz AGDXEBPSDPJHTC-DEOSSOPVSA-N 1 2 447.583 3.551 50 10 IHCALO CCn1c2ccccc2nc1[C@@H]1CCC[N@H+]1CC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000079019985 569322341 /nfs/dbraw/zinc/32/23/41/569322341.db2.gz AGDXEBPSDPJHTC-DEOSSOPVSA-N 1 2 447.583 3.551 50 10 IHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)OCc3ccccc3)c3cccnc3)CC2)cc1 ZINC000056896175 569427422 /nfs/dbraw/zinc/42/74/22/569427422.db2.gz PYMQVSZDRPEGEW-RUZDIDTESA-N 1 2 446.551 3.880 50 10 IHCALO CCOC(=O)N1CC[NH+]([C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000020192775 556996539 /nfs/dbraw/zinc/99/65/39/556996539.db2.gz JVDRQVFPTSFIAT-FQEVSTJZSA-N 1 2 426.904 3.852 50 10 IHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccc(F)cc3)c3cccnc3)CC2)cc1 ZINC000016953869 569167337 /nfs/dbraw/zinc/16/73/37/569167337.db2.gz RBVZCNVWJHMSGL-XMMPIXPASA-N 1 2 434.515 3.523 50 10 IHCALO