smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1c2c(sc1S(=O)(=O)N1CCCCCC1)C[N@@H+](Cc1ccccc1O)CC2 ZINC000014973568 521789785 /nfs/dbraw/zinc/78/97/85/521789785.db2.gz SQDNSNDSZCDDOG-UHFFFAOYSA-N 1 2 464.609 3.363 50 10 JGCALO COC(=O)c1c2c(sc1S(=O)(=O)N1CCCCCC1)C[N@H+](Cc1ccccc1O)CC2 ZINC000014973568 521789791 /nfs/dbraw/zinc/78/97/91/521789791.db2.gz SQDNSNDSZCDDOG-UHFFFAOYSA-N 1 2 464.609 3.363 50 10 JGCALO CN(C)c1ccc(/C=C/C[N@H+]2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3ccncc3)C2)cc1 ZINC000014733417 522127648 /nfs/dbraw/zinc/12/76/48/522127648.db2.gz SGWFXSWBAQBWIM-BAJJQUEBSA-N 1 2 478.637 3.317 50 10 JGCALO CN(C)c1ccc(/C=C/C[N@@H+]2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3ccncc3)C2)cc1 ZINC000014733417 522127654 /nfs/dbraw/zinc/12/76/54/522127654.db2.gz SGWFXSWBAQBWIM-BAJJQUEBSA-N 1 2 478.637 3.317 50 10 JGCALO CCCN1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3c(C)cccn3c2=O)SC1=S ZINC000008834820 554733048 /nfs/dbraw/zinc/73/30/48/554733048.db2.gz GOZKDJNQBQDVAN-LGMDPLHJSA-N 1 2 468.608 3.313 50 10 JGCALO Cc1[nH+]c2ccccc2n1CC(=O)OCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000009443978 555216641 /nfs/dbraw/zinc/21/66/41/555216641.db2.gz OMKIKMOVTDSSPS-UHFFFAOYSA-N 1 2 453.454 3.302 50 10 JGCALO CC[NH+](CC)CCC[C@@H](C)NC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000020171343 555680843 /nfs/dbraw/zinc/68/08/43/555680843.db2.gz TZZPMFNXUHSWLT-CPZHOGDASA-N 1 2 451.365 3.016 50 10 JGCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)NC(C)(C)C)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000022851360 555957265 /nfs/dbraw/zinc/95/72/65/555957265.db2.gz PARWIZWTDHCPPE-OAQYLSRUSA-N 1 2 454.571 3.385 50 10 JGCALO CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000012565069 556061764 /nfs/dbraw/zinc/06/17/64/556061764.db2.gz DDMGJNHVOMAFLB-VWLOTQADSA-N 1 2 454.590 3.222 50 10 JGCALO O=C(c1cccs1)N1CC[NH+](Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)CC1 ZINC000023956324 556105209 /nfs/dbraw/zinc/10/52/09/556105209.db2.gz JULIEXUJKOQJNG-UHFFFAOYSA-N 1 2 465.575 3.037 50 10 JGCALO COc1ccc(N2CC[NH+]([C@@H](CNS(=O)(=O)c3ccc(OC)c(C)c3)c3ccco3)CC2)cc1 ZINC000056946376 563206379 /nfs/dbraw/zinc/20/63/79/563206379.db2.gz YCCNJLWTXXKLQC-QHCPKHFHSA-N 1 2 485.606 3.447 50 10 JGCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCc3ccc(Cl)cc3)c3ccco3)CC2)cc1 ZINC000056945974 569592913 /nfs/dbraw/zinc/59/29/13/569592913.db2.gz SWKTVAYMFWWZCI-HSZRJFAPSA-N 1 2 496.995 3.238 50 10 JGCALO COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000061925466 569609457 /nfs/dbraw/zinc/60/94/57/569609457.db2.gz SGUCUMIGUKCPMT-QGZVFWFLSA-N 1 2 450.539 3.421 50 10 JGCALO COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000061925466 569609458 /nfs/dbraw/zinc/60/94/58/569609458.db2.gz SGUCUMIGUKCPMT-QGZVFWFLSA-N 1 2 450.539 3.421 50 10 JGCALO CCCCN1C(=O)/C(=C\c2c(NCCCn3cc[nH+]c3)nc3ccccn3c2=O)SC1=S ZINC000033915459 569637482 /nfs/dbraw/zinc/63/74/82/569637482.db2.gz FGKXGNPRZSNWIB-SAPNQHFASA-N 1 2 468.608 3.395 50 10 JGCALO O=C(CC[C@H]1CCCN(c2cc(NC3CC3)[nH+]cn2)C1)NCc1ccc(N2CCOCC2)cc1 ZINC000065245355 569669952 /nfs/dbraw/zinc/66/99/52/569669952.db2.gz FWAYDJAJDCFJDM-OAQYLSRUSA-N 1 2 464.614 3.201 50 10 JGCALO O=C(CC[C@H]1CCCN(c2cc(NC3CC3)nc[nH+]2)C1)NCc1ccc(N2CCOCC2)cc1 ZINC000065245355 569669954 /nfs/dbraw/zinc/66/99/54/569669954.db2.gz FWAYDJAJDCFJDM-OAQYLSRUSA-N 1 2 464.614 3.201 50 10 JGCALO COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[N@@H+]4CCO[C@H](c5ccccc5)C4)c3[O-])CC2)cc1 ZINC000101409241 569797016 /nfs/dbraw/zinc/79/70/16/569797016.db2.gz JMLDWBPGUKTYQP-SANMLTNESA-N 1 2 491.588 3.250 50 10 JGCALO COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[N@H+]4CCO[C@H](c5ccccc5)C4)c3[O-])CC2)cc1 ZINC000101409241 569797018 /nfs/dbraw/zinc/79/70/18/569797018.db2.gz JMLDWBPGUKTYQP-SANMLTNESA-N 1 2 491.588 3.250 50 10 JGCALO CCCN1C(=O)/C(=C\c2c(NCCCn3cc[nH+]c3)nc3c(C)cccn3c2=O)SC1=S ZINC000102436994 569813175 /nfs/dbraw/zinc/81/31/75/569813175.db2.gz GOZKDJNQBQDVAN-GHRIWEEISA-N 1 2 468.608 3.313 50 10 JGCALO CCOc1ccc(Nc2nc(N3CCOCC3)[nH+]c(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000009490058 521140944 /nfs/dbraw/zinc/14/09/44/521140944.db2.gz GXBSXPORSFWNQM-UHFFFAOYSA-N 1 2 491.596 3.186 50 10 JGCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)Nc3cc(C)ccc3C)CC2)cc1 ZINC000022698765 524425759 /nfs/dbraw/zinc/42/57/59/524425759.db2.gz BDFSTRBISUPWHS-UHFFFAOYSA-N 1 2 490.604 3.443 50 10 JGCALO O=C(c1cc2ccccc2c(C[NH+]2CCN(Cc3ccccc3F)CC2)c1O)N1CCOCC1 ZINC000033034204 526639484 /nfs/dbraw/zinc/63/94/84/526639484.db2.gz DYRZANXAEPMBGB-UHFFFAOYSA-N 1 2 463.553 3.475 50 10 JGCALO Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000002403431 554187283 /nfs/dbraw/zinc/18/72/83/554187283.db2.gz XIFOOENLWHLDSP-KGENOOAVSA-N 1 2 468.579 3.055 50 10 JGCALO COc1ccc(N2CC[NH+](CC(=O)Nc3cc(C)c4c(=O)oc5ccccc5c4n3)CC2)cc1 ZINC000009561610 555360245 /nfs/dbraw/zinc/36/02/45/555360245.db2.gz SKEHIJXKYKCWKA-UHFFFAOYSA-N 1 2 458.518 3.419 50 10 JGCALO COc1ccccc1N1C(=O)C(=CNCCCn2cc[nH+]c2)C(=O)N(c2ccccc2OC)C1=S ZINC000020023546 555601514 /nfs/dbraw/zinc/60/15/14/555601514.db2.gz DUHCONHTNYIHKV-UHFFFAOYSA-N 1 2 491.573 3.129 50 10 JGCALO CCCCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000020057807 555621052 /nfs/dbraw/zinc/62/10/52/555621052.db2.gz CILIVUWISNZTGW-QHCPKHFHSA-N 1 2 465.550 3.106 50 10 biogenic JGCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)COc3ccccc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000016953857 556184707 /nfs/dbraw/zinc/18/47/07/556184707.db2.gz JIBJQNSIPMEVBB-RUZDIDTESA-N 1 2 489.572 3.482 50 10 JGCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3cccc([N+](=O)[O-])c3)c3ccco3)CC2)cc1 ZINC000056946020 569592876 /nfs/dbraw/zinc/59/28/76/569592876.db2.gz WESUENRKSPHJCZ-QFIPXVFZSA-N 1 2 450.495 3.490 50 10 JGCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCc3ccccc3Cl)c3ccco3)CC2)cc1 ZINC000056946253 569593052 /nfs/dbraw/zinc/59/30/52/569593052.db2.gz AYAMDAOMHGUPLA-QHCPKHFHSA-N 1 2 496.995 3.238 50 10 JGCALO CCOc1ccccc1N1CC[NH+](CC(=O)c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)CC1 ZINC000034878972 569668718 /nfs/dbraw/zinc/66/87/18/569668718.db2.gz SNABBKTVPPYHPV-UHFFFAOYSA-N 1 2 496.633 3.145 50 10 JGCALO C[NH+]1CCN(c2ccc(C=C3C(=O)NC(=S)N(c4cccc(Br)c4)C3=O)o2)CC1 ZINC000033291601 523923648 /nfs/dbraw/zinc/92/36/48/523923648.db2.gz RGVFYEVIFFEMKB-FOWTUZBSSA-N 1 2 475.368 3.466 50 10 JGCALO O=C(c1cc2ccccc2c(C[NH+]2CCN(Cc3cccs3)CC2)c1O)N1CCOCC1 ZINC000022806269 526640051 /nfs/dbraw/zinc/64/00/51/526640051.db2.gz NPRZIGDGYKJZSS-UHFFFAOYSA-N 1 2 451.592 3.397 50 10 JGCALO O=C(c1cc2ccccc2c(CN2CC[NH+](Cc3cccs3)CC2)c1O)N1CCOCC1 ZINC000022806269 526640054 /nfs/dbraw/zinc/64/00/54/526640054.db2.gz NPRZIGDGYKJZSS-UHFFFAOYSA-N 1 2 451.592 3.397 50 10 JGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000009087679 554889446 /nfs/dbraw/zinc/88/94/46/554889446.db2.gz OJHILKUYMXFAKZ-CAPFRKAQSA-N 1 2 466.538 3.167 50 10 JGCALO COc1ccc(N2CC[NH+](CCCn3c(=O)c4cc(N5CCOCC5)ccc4[nH]c3=S)CC2)cc1 ZINC000020644526 555846524 /nfs/dbraw/zinc/84/65/24/555846524.db2.gz CJZLSQXZCNRHMU-UHFFFAOYSA-N 1 2 495.649 3.117 50 10 JGCALO COc1cc(OC)c(OC)cc1CN1CC[NH+](Cc2cc(Br)ccc2O)CC1 ZINC000019792323 556371126 /nfs/dbraw/zinc/37/11/26/556371126.db2.gz JNRZTSOJVLYLFM-UHFFFAOYSA-N 1 2 451.361 3.498 50 10 JGCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCCC3=CCCCC3)c3ccco3)CC2)cc1 ZINC000056946100 563206354 /nfs/dbraw/zinc/20/63/54/563206354.db2.gz WBKWNBGFUXDGEO-XMMPIXPASA-N 1 2 480.609 3.274 50 10 JGCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCCCc3ccccc3)c3ccco3)CC2)cc1 ZINC000056946054 569593101 /nfs/dbraw/zinc/59/31/01/569593101.db2.gz UQROSBVPLNARJD-VWLOTQADSA-N 1 2 490.604 3.017 50 10 JGCALO COc1cccc(C[N@@H+]2CCc3nc(N4CCOCC4)nc(Oc4ccccc4OC)c3C2)c1O ZINC000034755881 569656261 /nfs/dbraw/zinc/65/62/61/569656261.db2.gz ANUPQTJWWQRAMA-UHFFFAOYSA-N 1 2 478.549 3.387 50 10 JGCALO COc1cccc(C[N@H+]2CCc3nc(N4CCOCC4)nc(Oc4ccccc4OC)c3C2)c1O ZINC000034755881 569656263 /nfs/dbraw/zinc/65/62/63/569656263.db2.gz ANUPQTJWWQRAMA-UHFFFAOYSA-N 1 2 478.549 3.387 50 10 JGCALO O=C(CCC1CCN(c2cc(NC3CC3)[nH+]cn2)CC1)NCc1ccc(N2CCOCC2)cc1 ZINC000065274301 569670105 /nfs/dbraw/zinc/67/01/05/569670105.db2.gz JYGTZRLRJCJYLE-UHFFFAOYSA-N 1 2 464.614 3.201 50 10 JGCALO O=C(CCC1CCN(c2cc(NC3CC3)nc[nH+]2)CC1)NCc1ccc(N2CCOCC2)cc1 ZINC000065274301 569670106 /nfs/dbraw/zinc/67/01/06/569670106.db2.gz JYGTZRLRJCJYLE-UHFFFAOYSA-N 1 2 464.614 3.201 50 10 JGCALO CCCNc1cc(N2CCC(CCC(=O)NCc3ccc(N4CCOCC4)cc3)CC2)nc[nH+]1 ZINC000065274213 569670135 /nfs/dbraw/zinc/67/01/35/569670135.db2.gz IVFMVRWXDNNBST-UHFFFAOYSA-N 1 2 466.630 3.448 50 10 JGCALO CCCNc1cc(N2CCC(CCC(=O)NCc3ccc(N4CCOCC4)cc3)CC2)[nH+]cn1 ZINC000065274213 569670136 /nfs/dbraw/zinc/67/01/36/569670136.db2.gz IVFMVRWXDNNBST-UHFFFAOYSA-N 1 2 466.630 3.448 50 10 JGCALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4ccccc4Cl)C1=O)[N@H+](C)CC3)OCO2 ZINC000104160148 569842289 /nfs/dbraw/zinc/84/22/89/569842289.db2.gz XXYOYPCHRJQHRH-SHRNQRGKSA-N 1 2 498.923 3.203 50 10 JGCALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4ccccc4Cl)C1=O)[N@@H+](C)CC3)OCO2 ZINC000104160148 569842291 /nfs/dbraw/zinc/84/22/91/569842291.db2.gz XXYOYPCHRJQHRH-SHRNQRGKSA-N 1 2 498.923 3.203 50 10 JGCALO O=C(c1ccco1)c1coc2ccc(O)c(C[NH+]3CCN(S(=O)(=O)N4CCCCCC4)CC3)c12 ZINC000218510118 569883456 /nfs/dbraw/zinc/88/34/56/569883456.db2.gz MAAVLFWZLDFFBW-UHFFFAOYSA-N 1 2 487.578 3.201 50 10 JGCALO CS(=O)(=O)N1CC[NH+](Cc2c3c(ccc2O)occ3C(=O)c2ccc(Br)s2)CC1 ZINC000253411363 570097693 /nfs/dbraw/zinc/09/76/93/570097693.db2.gz ONPFQAALCDYHQA-UHFFFAOYSA-N 1 2 499.408 3.271 50 10 JGCALO COc1ccc(N2CCN(c3ncc4c(n3)CC[N@@H+](Cc3ccc5c(c3)OCCO5)C4)CC2)cc1 ZINC000021039499 195270254 /nfs/dbraw/zinc/27/02/54/195270254.db2.gz AXVCEJBZPQRZNZ-UHFFFAOYSA-N 1 2 473.577 3.141 50 10 JGCALO COc1ccc(N2CCN(c3ncc4c(n3)CC[N@H+](Cc3ccc5c(c3)OCCO5)C4)CC2)cc1 ZINC000021039499 195270257 /nfs/dbraw/zinc/27/02/57/195270257.db2.gz AXVCEJBZPQRZNZ-UHFFFAOYSA-N 1 2 473.577 3.141 50 10 JGCALO COc1ccc(N2CC[NH+]([C@@H]3c4ccccc4C[C@@H]3NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000058164937 195369665 /nfs/dbraw/zinc/36/96/65/195369665.db2.gz NJPTYNRWKJYJIF-IZZNHLLZSA-N 1 2 463.603 3.462 50 10 JGCALO COC(=O)Cc1c(C)c2ccc(O)c(C[NH+]3CCN(c4ccc(Cl)cc4)CC3)c2oc1=O ZINC000095477153 523363802 /nfs/dbraw/zinc/36/38/02/523363802.db2.gz IQUXWFDLSOWDGW-UHFFFAOYSA-N 1 2 456.926 3.498 50 10 JGCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)Nc3ccc(F)cc3F)CC2)cc1 ZINC000022698777 524428893 /nfs/dbraw/zinc/42/88/93/524428893.db2.gz YCTCVIUQCYSSMT-UHFFFAOYSA-N 1 2 498.530 3.105 50 10 JGCALO COc1ccc([C@@H](C2Sc3ncnn3C2=O)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000022609487 525212689 /nfs/dbraw/zinc/21/26/89/525212689.db2.gz XDXUJFZVYJOWQU-FQEVSTJZSA-N 1 2 451.552 3.425 50 10 JGCALO O=S(=O)(c1ccc(Br)cc1)N1CC[NH+](Cc2cc3c(cc2O)CCC3)CC1 ZINC000014095421 555687977 /nfs/dbraw/zinc/68/79/77/555687977.db2.gz UOOGQGJZWXAYGN-UHFFFAOYSA-N 1 2 451.386 3.150 50 10 JGCALO COc1ccc(N2CCN(c3[nH+]cnc4c3cnn4CCNC(=O)c3cccc(Cl)c3)CC2)cc1 ZINC000011665943 555795580 /nfs/dbraw/zinc/79/55/80/555795580.db2.gz IVSRCDDOSJSHHX-UHFFFAOYSA-N 1 2 491.983 3.245 50 10 JGCALO COc1ccc(N2CC[NH+](CC(=O)NCC3(c4ccc5c(c4)OCCO5)CCCC3)CC2)cc1 ZINC000012591878 556087634 /nfs/dbraw/zinc/08/76/34/556087634.db2.gz QBGOEGVIMLLJLE-UHFFFAOYSA-N 1 2 465.594 3.217 50 10 JGCALO COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000057058601 569594123 /nfs/dbraw/zinc/59/41/23/569594123.db2.gz XXZHPXSFBAEKHS-QGZVFWFLSA-N 1 2 450.539 3.421 50 10 JGCALO COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000057058601 569594124 /nfs/dbraw/zinc/59/41/24/569594124.db2.gz XXZHPXSFBAEKHS-QGZVFWFLSA-N 1 2 450.539 3.421 50 10 JGCALO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000061927025 569609496 /nfs/dbraw/zinc/60/94/96/569609496.db2.gz IAFWNPOXSUDNPD-MRXNPFEDSA-N 1 2 466.538 3.121 50 10 JGCALO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000061927025 569609497 /nfs/dbraw/zinc/60/94/97/569609497.db2.gz IAFWNPOXSUDNPD-MRXNPFEDSA-N 1 2 466.538 3.121 50 10 JGCALO CCOC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@H]1c1ccc(OCC)cc1 ZINC000067689689 569690079 /nfs/dbraw/zinc/69/00/79/569690079.db2.gz OYQDVIXYWDENOO-VWLOTQADSA-N 1 2 494.592 3.087 50 10 JGCALO O=C(C[N@H+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1)NCc1ccc(N2CCOCC2)cc1 ZINC000035404647 569691738 /nfs/dbraw/zinc/69/17/38/569691738.db2.gz WOUCLNSXMWRJEV-UHFFFAOYSA-N 1 2 475.568 3.254 50 10 JGCALO O=C(C[N@@H+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1)NCc1ccc(N2CCOCC2)cc1 ZINC000035404647 569691739 /nfs/dbraw/zinc/69/17/39/569691739.db2.gz WOUCLNSXMWRJEV-UHFFFAOYSA-N 1 2 475.568 3.254 50 10 JGCALO O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000100773066 569769603 /nfs/dbraw/zinc/76/96/03/569769603.db2.gz ZWUDSLYDPLCVST-XSFVSMFZSA-N 1 2 472.467 3.426 50 10 JGCALO COc1ccc(N2CC[NH+]([C@H](CNS(=O)(=O)c3ccc(OC)cc3)c3ccco3)CC2)cc1 ZINC000020614896 195187212 /nfs/dbraw/zinc/18/72/12/195187212.db2.gz DBORQAYJZTWTQS-HSZRJFAPSA-N 1 2 471.579 3.139 50 10 JGCALO C=C1C(NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)=NS(=O)(=O)C1c1ccc(C)cc1 ZINC000020900810 195241485 /nfs/dbraw/zinc/24/14/85/195241485.db2.gz SSHWLXSNZHNAQX-UHFFFAOYSA-N 1 2 468.623 3.278 50 10 JGCALO CCNc1cc(N2CCC[C@H](CCC(=O)NCc3ccc(N4CCOCC4)cc3)C2)nc[nH+]1 ZINC000065245120 520275362 /nfs/dbraw/zinc/27/53/62/520275362.db2.gz LJIQVKXAYUKWBJ-OAQYLSRUSA-N 1 2 452.603 3.058 50 10 JGCALO CCNc1cc(N2CCC[C@H](CCC(=O)NCc3ccc(N4CCOCC4)cc3)C2)[nH+]cn1 ZINC000065245120 520275374 /nfs/dbraw/zinc/27/53/74/520275374.db2.gz LJIQVKXAYUKWBJ-OAQYLSRUSA-N 1 2 452.603 3.058 50 10 JGCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)Nc3ccccc3C)CC2)cc1 ZINC000022698757 524429466 /nfs/dbraw/zinc/42/94/66/524429466.db2.gz XNWLMXBIAWKRHU-UHFFFAOYSA-N 1 2 476.577 3.135 50 10 JGCALO COC(=O)c1ccc(/C=C2\SC(=S)N(CCCCCC(=O)NC3=[NH+]CCS3)C2=O)cc1 ZINC000002701154 554294360 /nfs/dbraw/zinc/29/43/60/554294360.db2.gz QXTJHUKDVJZHAW-SSZFMOIBSA-N 1 2 477.633 3.454 50 10 JGCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)NC(C)(C)C)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000022851358 555957273 /nfs/dbraw/zinc/95/72/73/555957273.db2.gz PARWIZWTDHCPPE-NRFANRHFSA-N 1 2 454.571 3.385 50 10 JGCALO COc1ccc(N2CC[NH+](Cc3c(O)c(C(=O)N4CCOCC4)cc4ccccc43)CC2)cc1 ZINC000023936587 556103047 /nfs/dbraw/zinc/10/30/47/556103047.db2.gz OFBDCKSOZRRIBT-UHFFFAOYSA-N 1 2 461.562 3.349 50 10 JGCALO COc1ccc(N2CC[NH+]([C@H](CNS(=O)(=O)c3ccc(C)cc3)c3ccco3)CC2)cc1 ZINC000017050930 556212049 /nfs/dbraw/zinc/21/20/49/556212049.db2.gz HAWRYGJDZREXDX-HSZRJFAPSA-N 1 2 455.580 3.438 50 10 JGCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccc4c(c3)OCO4)c3cccnc3)CC2)cc1 ZINC000056896166 563206182 /nfs/dbraw/zinc/20/61/82/563206182.db2.gz RAZVKIFESPAAHQ-HSZRJFAPSA-N 1 2 460.534 3.112 50 10 JGCALO CCCNc1cc(N2CCC[C@H](CCC(=O)NCc3ccc(N4CCOCC4)cc3)C2)nc[nH+]1 ZINC000065244904 569669988 /nfs/dbraw/zinc/66/99/88/569669988.db2.gz MWSAVBXFGKXWQV-JOCHJYFZSA-N 1 2 466.630 3.448 50 10 JGCALO CCCNc1cc(N2CCC[C@H](CCC(=O)NCc3ccc(N4CCOCC4)cc3)C2)[nH+]cn1 ZINC000065244904 569669989 /nfs/dbraw/zinc/66/99/89/569669989.db2.gz MWSAVBXFGKXWQV-JOCHJYFZSA-N 1 2 466.630 3.448 50 10 JGCALO CC(NCC[NH+]1CCN(C(=O)c2ccccc2)CC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C ZINC000101152964 569784797 /nfs/dbraw/zinc/78/47/97/569784797.db2.gz GRPDVNKGNJYSDS-NKFKGCMQSA-N 1 2 488.617 3.340 50 10 JGCALO C[N@@H+]1C[C@H](c2ccccn2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000103020022 569831884 /nfs/dbraw/zinc/83/18/84/569831884.db2.gz XEDGYKMVHBXKDM-GAZXMLTASA-N 1 2 494.573 3.490 50 10 JGCALO C[N@H+]1C[C@H](c2ccccn2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000103020022 569831885 /nfs/dbraw/zinc/83/18/85/569831885.db2.gz XEDGYKMVHBXKDM-GAZXMLTASA-N 1 2 494.573 3.490 50 10 JGCALO O=C(c1coc2ccc(O)c(C[N@H+]3CCCN(S(=O)(=O)N4CCCC4)CC3)c12)c1ccccc1 ZINC000252505164 570082449 /nfs/dbraw/zinc/08/24/49/570082449.db2.gz VQEXUNQTYGZWMT-UHFFFAOYSA-N 1 2 483.590 3.218 50 10 JGCALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC3CCCCCC3)[N@H+](Cc3cc(Cl)ccc3O)C2)nn1 ZINC000299770804 570175816 /nfs/dbraw/zinc/17/58/16/570175816.db2.gz ROHNJCBHBPCNMV-ICSRJNTNSA-N 1 2 475.977 3.078 50 10 JGCALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC3CCCCCC3)[N@@H+](Cc3cc(Cl)ccc3O)C2)nn1 ZINC000299770804 570175818 /nfs/dbraw/zinc/17/58/18/570175818.db2.gz ROHNJCBHBPCNMV-ICSRJNTNSA-N 1 2 475.977 3.078 50 10 JGCALO COc1cc(/C=C2\SC(=S)N(CC[NH+]3CCOCC3)C2=O)cc(Cl)c1OC(F)F ZINC000012766051 195113706 /nfs/dbraw/zinc/11/37/06/195113706.db2.gz NEUNGDLXZLDREL-UVTDQMKNSA-N 1 2 464.943 3.483 50 10 JGCALO Cc1cc(C(=O)C[N@@H+](C)Cc2ccco2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009339421 555107945 /nfs/dbraw/zinc/10/79/45/555107945.db2.gz WXKRMTSUBQCTJL-UHFFFAOYSA-N 1 2 471.579 3.023 50 10 JGCALO Cc1cc(C(=O)C[N@H+](C)Cc2ccco2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009339421 555107949 /nfs/dbraw/zinc/10/79/49/555107949.db2.gz WXKRMTSUBQCTJL-UHFFFAOYSA-N 1 2 471.579 3.023 50 10 JGCALO COC(=O)c1ccc(/C=C2/SC(=S)N(CCCCCC(=O)NC3=[NH+]CCS3)C2=O)cc1 ZINC000032701781 556472351 /nfs/dbraw/zinc/47/23/51/556472351.db2.gz QXTJHUKDVJZHAW-DTQAZKPQSA-N 1 2 477.633 3.454 50 10 JGCALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057050726 569594064 /nfs/dbraw/zinc/59/40/64/569594064.db2.gz RDSWMWRXRXCVMR-UHFFFAOYSA-N 1 2 466.538 3.123 50 10 JGCALO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000061927026 569609362 /nfs/dbraw/zinc/60/93/62/569609362.db2.gz IAFWNPOXSUDNPD-INIZCTEOSA-N 1 2 466.538 3.121 50 10 JGCALO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000061927026 569609364 /nfs/dbraw/zinc/60/93/64/569609364.db2.gz IAFWNPOXSUDNPD-INIZCTEOSA-N 1 2 466.538 3.121 50 10 JGCALO CCNc1cc(N2CCC(CCC(=O)N3CCN(c4ccc(OC)cc4)CC3)CC2)nc[nH+]1 ZINC000065274270 569670046 /nfs/dbraw/zinc/67/00/46/569670046.db2.gz HSXXBMBPMIBIRC-UHFFFAOYSA-N 1 2 452.603 3.262 50 10 JGCALO CCNc1cc(N2CCC(CCC(=O)N3CCN(c4ccc(OC)cc4)CC3)CC2)[nH+]cn1 ZINC000065274270 569670048 /nfs/dbraw/zinc/67/00/48/569670048.db2.gz HSXXBMBPMIBIRC-UHFFFAOYSA-N 1 2 452.603 3.262 50 10 JGCALO CCCC1=NN(c2ccc(F)cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)c2ccccc2)CC1 ZINC000100111190 569753074 /nfs/dbraw/zinc/75/30/74/569753074.db2.gz BCJVTYBJCXPGQV-FCDQGJHFSA-N 1 2 463.557 3.260 50 10 JGCALO Cc1cc(C(=O)C[N@@H+](C)Cc2cccs2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000036452473 569776201 /nfs/dbraw/zinc/77/62/01/569776201.db2.gz FKBTVTGCHCLJJG-UHFFFAOYSA-N 1 2 487.647 3.491 50 10 JGCALO Cc1cc(C(=O)C[N@H+](C)Cc2cccs2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000036452473 569776202 /nfs/dbraw/zinc/77/62/02/569776202.db2.gz FKBTVTGCHCLJJG-UHFFFAOYSA-N 1 2 487.647 3.491 50 10 JGCALO COC(=O)C[C@@H](c1ccccc1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253408758 570097392 /nfs/dbraw/zinc/09/73/92/570097392.db2.gz LATQHMWJJOSSSR-QHCPKHFHSA-N 1 2 478.545 3.371 50 10 JGCALO COc1ccc(N2CC[NH+]([C@H]3c4ccccc4C[C@@H]3NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000058164938 195369708 /nfs/dbraw/zinc/36/97/08/195369708.db2.gz NJPTYNRWKJYJIF-UIOOFZCWSA-N 1 2 463.603 3.462 50 10 JGCALO O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000002268558 554125828 /nfs/dbraw/zinc/12/58/28/554125828.db2.gz ZWUDSLYDPLCVST-ZHZULCJRSA-N 1 2 472.467 3.426 50 10 JGCALO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000005402131 554490359 /nfs/dbraw/zinc/49/03/59/554490359.db2.gz GUWBSWDEVKEOLG-SFQUDFHCSA-N 1 2 468.608 3.311 50 10 JGCALO COc1ccc(C[N@H+](C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)c(O)c1 ZINC000015067891 555867974 /nfs/dbraw/zinc/86/79/74/555867974.db2.gz DLGPYZMYGRASEP-HXUWFJFHSA-N 1 2 455.584 3.491 50 10 JGCALO COc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)c(O)c1 ZINC000015067891 555867977 /nfs/dbraw/zinc/86/79/77/555867977.db2.gz DLGPYZMYGRASEP-HXUWFJFHSA-N 1 2 455.584 3.491 50 10 JGCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)COc3ccccc3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000016953855 556184663 /nfs/dbraw/zinc/18/46/63/556184663.db2.gz JIBJQNSIPMEVBB-VWLOTQADSA-N 1 2 489.572 3.482 50 10 JGCALO COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)C[C@H]1C ZINC000102760854 569821928 /nfs/dbraw/zinc/82/19/28/569821928.db2.gz DFZKSUYBBCSKNR-QGZVFWFLSA-N 1 2 450.539 3.421 50 10 JGCALO COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)C[C@H]1C ZINC000102760854 569821929 /nfs/dbraw/zinc/82/19/29/569821929.db2.gz DFZKSUYBBCSKNR-QGZVFWFLSA-N 1 2 450.539 3.421 50 10 JGCALO COC(=O)C[C@H](CC(C)C)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253409694 570097590 /nfs/dbraw/zinc/09/75/90/570097590.db2.gz MGFGBOOORNYWMN-SFHVURJKSA-N 1 2 458.555 3.369 50 10 JGCALO CCOc1c(Br)cc(/C=C2\SC(=S)N(CC[NH+]3CCOCC3)C2=O)cc1OC ZINC000012897910 195176180 /nfs/dbraw/zinc/17/61/80/195176180.db2.gz ZNINZIVFCSOKDZ-VBKFSLOCSA-N 1 2 487.441 3.390 50 10 JGCALO COc1ccc(N2CC[NH+]([C@@H](CNS(=O)(=O)c3ccc(OC)cc3)c3ccco3)CC2)cc1 ZINC000020614894 195187354 /nfs/dbraw/zinc/18/73/54/195187354.db2.gz DBORQAYJZTWTQS-QHCPKHFHSA-N 1 2 471.579 3.139 50 10 JGCALO COC(=O)C1=CN(C2CC2)c2cc(N3CC[NH+](C4CCCCC4)CC3)c(F)cc2S1(=O)=O ZINC000033140735 522897570 /nfs/dbraw/zinc/89/75/70/522897570.db2.gz DFPKFNWPTITJDR-UHFFFAOYSA-N 1 2 463.575 3.051 50 10 JGCALO COc1ccc(N2CCN(C(=O)CSc3nnc(C[NH+]4CCCC4)n3-c3ccccc3)CC2)cc1 ZINC000015566000 555916080 /nfs/dbraw/zinc/91/60/80/555916080.db2.gz AYHRXTJKFORWIB-UHFFFAOYSA-N 1 2 492.649 3.313 50 10 JGCALO COc1ccc2ccc(O)c(C[NH+]3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)CC3)c2c1 ZINC000023425364 556053109 /nfs/dbraw/zinc/05/31/09/556053109.db2.gz BRBJTLNYJHPNBR-UHFFFAOYSA-N 1 2 471.535 3.277 50 10 JGCALO Cc1cc(C(=O)C[NH+]2CCN(c3ccccc3C)CC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000013062102 556257163 /nfs/dbraw/zinc/25/71/63/556257163.db2.gz QIIRHBGAELPCED-UHFFFAOYSA-N 1 2 466.607 3.055 50 10 JGCALO CC[NH+](CC)CCC[C@H](C)NC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000102455739 569813269 /nfs/dbraw/zinc/81/32/69/569813269.db2.gz TZZPMFNXUHSWLT-DLRWLJPMSA-N 1 2 451.365 3.016 50 10 JGCALO COC(=O)C[C@@H](CC(C)C)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253409693 570097508 /nfs/dbraw/zinc/09/75/08/570097508.db2.gz MGFGBOOORNYWMN-GOSISDBHSA-N 1 2 458.555 3.369 50 10 JGCALO COc1ccc(N2C(=O)NC(=O)C(=CNCCC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000020623444 195190633 /nfs/dbraw/zinc/19/06/33/195190633.db2.gz CDJAOSRCDONTPK-QJOMJCCJSA-N 1 2 462.550 3.054 50 10 JGCALO CCOC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@H]1c1ccc(CC)cc1 ZINC000057478459 195343957 /nfs/dbraw/zinc/34/39/57/195343957.db2.gz GXJXDVNBASNHFK-VWLOTQADSA-N 1 2 478.593 3.251 50 10 JGCALO CC(C)N1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3ccccn3c2=O)SC1=S ZINC000006015140 519664820 /nfs/dbraw/zinc/66/48/20/519664820.db2.gz QWAAZARVGZELES-VBKFSLOCSA-N 1 2 454.581 3.003 50 10 JGCALO COC(=O)c1c2c(sc1S(=O)(=O)NCc1ccccc1F)C[N@@H+](Cc1ccccc1O)CC2 ZINC000014969065 521792193 /nfs/dbraw/zinc/79/21/93/521792193.db2.gz WRCBEZOSQMEGDT-UHFFFAOYSA-N 1 2 490.578 3.416 50 10 JGCALO COC(=O)c1c2c(sc1S(=O)(=O)NCc1ccccc1F)C[N@H+](Cc1ccccc1O)CC2 ZINC000014969065 521792196 /nfs/dbraw/zinc/79/21/96/521792196.db2.gz WRCBEZOSQMEGDT-UHFFFAOYSA-N 1 2 490.578 3.416 50 10 JGCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)NCCCN5CCCC5=O)cc43)CC2)cc1 ZINC000065002009 524437838 /nfs/dbraw/zinc/43/78/38/524437838.db2.gz VBYPJUPFWYTWLU-UHFFFAOYSA-N 1 2 487.604 3.312 50 10 JGCALO Cc1cc(C(=O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000022809388 526206554 /nfs/dbraw/zinc/20/65/54/526206554.db2.gz MECLAAODDWBQHO-RMKNXTFCSA-N 1 2 492.645 3.255 50 10 JGCALO COc1ccc(N2CC[NH+](CCCn3c(=O)c4cc5c(cc4[nH]c3=S)OCO5)CC2)cc1 ZINC000002974342 554415034 /nfs/dbraw/zinc/41/50/34/554415034.db2.gz JWSQEDYEQDSACM-UHFFFAOYSA-N 1 2 454.552 3.009 50 10 JGCALO CC[NH+](CC)CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000009273437 555045451 /nfs/dbraw/zinc/04/54/51/555045451.db2.gz QMEIWISDTZWHIS-HMMYKYKNSA-N 1 2 484.940 3.417 50 10 JGCALO CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009338331 555106363 /nfs/dbraw/zinc/10/63/63/555106363.db2.gz OMGILSWODLEBBD-UHFFFAOYSA-N 1 2 465.579 3.177 50 10 JGCALO COC(=O)c1c2c(sc1S(=O)(=O)NCCc1ccccc1)C[N@@H+](Cc1ccccc1O)CC2 ZINC000014998222 555842695 /nfs/dbraw/zinc/84/26/95/555842695.db2.gz QWKYCNSGTDOUGJ-UHFFFAOYSA-N 1 2 486.615 3.320 50 10 JGCALO COC(=O)c1c2c(sc1S(=O)(=O)NCCc1ccccc1)C[N@H+](Cc1ccccc1O)CC2 ZINC000014998222 555842698 /nfs/dbraw/zinc/84/26/98/555842698.db2.gz QWKYCNSGTDOUGJ-UHFFFAOYSA-N 1 2 486.615 3.320 50 10 JGCALO COc1ccc(C[N@H+](C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)c(O)c1 ZINC000015067889 555867874 /nfs/dbraw/zinc/86/78/74/555867874.db2.gz DLGPYZMYGRASEP-FQEVSTJZSA-N 1 2 455.584 3.491 50 10 JGCALO COc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)c(O)c1 ZINC000015067889 555867875 /nfs/dbraw/zinc/86/78/75/555867875.db2.gz DLGPYZMYGRASEP-FQEVSTJZSA-N 1 2 455.584 3.491 50 10 JGCALO C[NH+]1CCN(c2ccc(C=C3C(=O)NC(=S)N(c4cccc(Br)c4)C3=O)o2)CC1 ZINC000012363129 555958574 /nfs/dbraw/zinc/95/85/74/555958574.db2.gz RGVFYEVIFFEMKB-VBKFSLOCSA-N 1 2 475.368 3.466 50 10 JGCALO CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000012565072 556061780 /nfs/dbraw/zinc/06/17/80/556061780.db2.gz DDMGJNHVOMAFLB-RUZDIDTESA-N 1 2 454.590 3.222 50 10 JGCALO COc1ccc(N2CC[NH+](CCNC(=O)c3nnc(Cc4c(F)cccc4Cl)o3)CC2)cc1 ZINC000057105600 563206494 /nfs/dbraw/zinc/20/64/94/563206494.db2.gz NRYUZDWKDIXETJ-UHFFFAOYSA-N 1 2 473.936 3.014 50 10 JGCALO COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000061932211 569609452 /nfs/dbraw/zinc/60/94/52/569609452.db2.gz RVEYCJJLEHCPEM-INIZCTEOSA-N 1 2 466.538 3.121 50 10 JGCALO COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000061932211 569609453 /nfs/dbraw/zinc/60/94/53/569609453.db2.gz RVEYCJJLEHCPEM-INIZCTEOSA-N 1 2 466.538 3.121 50 10 JGCALO COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000061932210 569609486 /nfs/dbraw/zinc/60/94/86/569609486.db2.gz RVEYCJJLEHCPEM-MRXNPFEDSA-N 1 2 466.538 3.121 50 10 JGCALO COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000061932210 569609487 /nfs/dbraw/zinc/60/94/87/569609487.db2.gz RVEYCJJLEHCPEM-MRXNPFEDSA-N 1 2 466.538 3.121 50 10 JGCALO O=C(CC[C@@H]1CCCN(c2cc(NC3CC3)[nH+]cn2)C1)NCc1ccc(N2CCOCC2)cc1 ZINC000065245354 569669968 /nfs/dbraw/zinc/66/99/68/569669968.db2.gz FWAYDJAJDCFJDM-NRFANRHFSA-N 1 2 464.614 3.201 50 10 JGCALO O=C(CC[C@@H]1CCCN(c2cc(NC3CC3)nc[nH+]2)C1)NCc1ccc(N2CCOCC2)cc1 ZINC000065245354 569669969 /nfs/dbraw/zinc/66/99/69/569669969.db2.gz FWAYDJAJDCFJDM-NRFANRHFSA-N 1 2 464.614 3.201 50 10 JGCALO COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000071137509 569695878 /nfs/dbraw/zinc/69/58/78/569695878.db2.gz XXZHPXSFBAEKHS-KRWDZBQOSA-N 1 2 450.539 3.421 50 10 JGCALO COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000071137509 569695879 /nfs/dbraw/zinc/69/58/79/569695879.db2.gz XXZHPXSFBAEKHS-KRWDZBQOSA-N 1 2 450.539 3.421 50 10 JGCALO CCOC(=O)c1c(CN2CCOCC2)n(C)c2cc(-c3cccnc3)c(O)c(Cn3cc[nH+]c3)c21 ZINC000085393608 569710152 /nfs/dbraw/zinc/71/01/52/569710152.db2.gz FYCWEJHQVKGMBB-UHFFFAOYSA-N 1 2 475.549 3.200 50 10 JGCALO CC[NH+]1CCN(Cc2c(O)ccc3c(-c4cc5cccc(OC)c5oc4=O)cc(=O)oc32)CC1 ZINC000020605045 195180885 /nfs/dbraw/zinc/18/08/85/195180885.db2.gz HMMOLERIPRANRY-UHFFFAOYSA-N 1 2 462.502 3.418 50 10 JGCALO CCOC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(CC)cc1 ZINC000057478458 195343847 /nfs/dbraw/zinc/34/38/47/195343847.db2.gz GXJXDVNBASNHFK-RUZDIDTESA-N 1 2 478.593 3.251 50 10 JGCALO CCNc1cc(N2CCC[C@@H](CCC(=O)NCc3ccc(N4CCOCC4)cc3)C2)nc[nH+]1 ZINC000065245121 520274865 /nfs/dbraw/zinc/27/48/65/520274865.db2.gz LJIQVKXAYUKWBJ-NRFANRHFSA-N 1 2 452.603 3.058 50 10 JGCALO CCNc1cc(N2CCC[C@@H](CCC(=O)NCc3ccc(N4CCOCC4)cc3)C2)[nH+]cn1 ZINC000065245121 520274876 /nfs/dbraw/zinc/27/48/76/520274876.db2.gz LJIQVKXAYUKWBJ-NRFANRHFSA-N 1 2 452.603 3.058 50 10 JGCALO COc1cc2c(cc1OC)C[N@H+](CC(=O)Nc1ccc3c(c1)C(=O)c1ccccc1C3=O)CC2 ZINC000016554110 523032626 /nfs/dbraw/zinc/03/26/26/523032626.db2.gz QLZDGWOEDHXCDN-UHFFFAOYSA-N 1 2 456.498 3.476 50 10 JGCALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)Nc1ccc3c(c1)C(=O)c1ccccc1C3=O)CC2 ZINC000016554110 523032636 /nfs/dbraw/zinc/03/26/36/523032636.db2.gz QLZDGWOEDHXCDN-UHFFFAOYSA-N 1 2 456.498 3.476 50 10 JGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3cc(OC)c(OC)c(OC)c3)C2=O)cc1 ZINC000013172076 555369132 /nfs/dbraw/zinc/36/91/32/555369132.db2.gz UCVDTCLEXQYAMI-NBVRZTHBSA-N 1 2 484.578 3.302 50 10 JGCALO C[N@@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000023855208 556092734 /nfs/dbraw/zinc/09/27/34/556092734.db2.gz TWKIKCSBVKGUAD-UHFFFAOYSA-N 1 2 470.573 3.408 50 10 JGCALO C[N@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000023855208 556092737 /nfs/dbraw/zinc/09/27/37/556092737.db2.gz TWKIKCSBVKGUAD-UHFFFAOYSA-N 1 2 470.573 3.408 50 10 JGCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccc(OC)c(OC)c3)c3cccnc3)CC2)cc1 ZINC000056896159 563206171 /nfs/dbraw/zinc/20/61/71/563206171.db2.gz PFOLZEAIGDXVMV-DEOSSOPVSA-N 1 2 476.577 3.401 50 10 JGCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCc3ccc(Cl)cc3)c3ccco3)CC2)cc1 ZINC000056945971 569592878 /nfs/dbraw/zinc/59/28/78/569592878.db2.gz SWKTVAYMFWWZCI-QHCPKHFHSA-N 1 2 496.995 3.238 50 10 JGCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3cccc([N+](=O)[O-])c3)c3ccco3)CC2)cc1 ZINC000056946021 569592883 /nfs/dbraw/zinc/59/28/83/569592883.db2.gz WESUENRKSPHJCZ-JOCHJYFZSA-N 1 2 450.495 3.490 50 10 JGCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccc([N+](=O)[O-])cc3)c3ccco3)CC2)cc1 ZINC000056946183 569593079 /nfs/dbraw/zinc/59/30/79/569593079.db2.gz JVFVQMOORDRCTM-QFIPXVFZSA-N 1 2 450.495 3.490 50 10 JGCALO COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)C[C@@H]1C ZINC000061943437 569609388 /nfs/dbraw/zinc/60/93/88/569609388.db2.gz DFZKSUYBBCSKNR-KRWDZBQOSA-N 1 2 450.539 3.421 50 10 JGCALO COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)C[C@@H]1C ZINC000061943437 569609389 /nfs/dbraw/zinc/60/93/89/569609389.db2.gz DFZKSUYBBCSKNR-KRWDZBQOSA-N 1 2 450.539 3.421 50 10 JGCALO COC(=O)C[C@H](c1ccc(O)cc1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253406245 570097058 /nfs/dbraw/zinc/09/70/58/570097058.db2.gz IUFZHAOFAFRGOX-HSZRJFAPSA-N 1 2 494.544 3.077 50 10 JGCALO COC(=O)C[C@@H](c1ccsc1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253414939 570098703 /nfs/dbraw/zinc/09/87/03/570098703.db2.gz ZDBIWLDHTXEKOO-NRFANRHFSA-N 1 2 484.574 3.433 50 10 JGCALO CC(C)S(=O)(=O)N1CC[NH+](Cc2c3c(ccc2O)occ3C(=O)c2ccc(F)cc2)CC1 ZINC000263588020 570172237 /nfs/dbraw/zinc/17/22/37/570172237.db2.gz OASHKGMTWXTSRT-UHFFFAOYSA-N 1 2 460.527 3.364 50 10 JGCALO C[N@@H+]1C[C@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000014944142 524026501 /nfs/dbraw/zinc/02/65/01/524026501.db2.gz XEDGYKMVHBXKDM-VEYWIMSWSA-N 1 2 494.573 3.490 50 10 JGCALO C[N@H+]1C[C@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000014944142 524026504 /nfs/dbraw/zinc/02/65/04/524026504.db2.gz XEDGYKMVHBXKDM-VEYWIMSWSA-N 1 2 494.573 3.490 50 10 JGCALO CCCCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000009086475 554888763 /nfs/dbraw/zinc/88/87/63/554888763.db2.gz CILIVUWISNZTGW-HSZRJFAPSA-N 1 2 465.550 3.106 50 10 biogenic JGCALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)NCCN1C(=O)CSC1=S ZINC000009507783 555292866 /nfs/dbraw/zinc/29/28/66/555292866.db2.gz DSSUBSVTNPNEMF-UHFFFAOYSA-N 1 2 467.601 3.104 50 10 JGCALO COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)C2=C(C)NCC[NH+]2CCOCC2)cc1 ZINC000019943959 555562308 /nfs/dbraw/zinc/56/23/08/555562308.db2.gz DHWHSTWBXDTXJT-XLNRJJMWSA-N 1 2 477.590 3.252 50 10 JGCALO CCCNc1cc(N2CCC[C@@H](CCC(=O)NCc3ccc(N4CCOCC4)cc3)C2)nc[nH+]1 ZINC000065244905 569669995 /nfs/dbraw/zinc/66/99/95/569669995.db2.gz MWSAVBXFGKXWQV-QFIPXVFZSA-N 1 2 466.630 3.448 50 10 JGCALO CCCNc1cc(N2CCC[C@@H](CCC(=O)NCc3ccc(N4CCOCC4)cc3)C2)[nH+]cn1 ZINC000065244905 569669996 /nfs/dbraw/zinc/66/99/96/569669996.db2.gz MWSAVBXFGKXWQV-QFIPXVFZSA-N 1 2 466.630 3.448 50 10 JGCALO COc1ccc(N2CCN(C(=O)CCC3CCN(c4cc(NC5CC5)[nH+]cn4)CC3)CC2)cc1 ZINC000065274303 569670114 /nfs/dbraw/zinc/67/01/14/569670114.db2.gz IXFNNVKJTVKQPC-UHFFFAOYSA-N 1 2 464.614 3.405 50 10 JGCALO COc1ccc(N2CCN(C(=O)CCC3CCN(c4cc(NC5CC5)nc[nH+]4)CC3)CC2)cc1 ZINC000065274303 569670115 /nfs/dbraw/zinc/67/01/15/569670115.db2.gz IXFNNVKJTVKQPC-UHFFFAOYSA-N 1 2 464.614 3.405 50 10 JGCALO COC(=O)C[C@@H](c1ccc(O)cc1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253406248 570097028 /nfs/dbraw/zinc/09/70/28/570097028.db2.gz IUFZHAOFAFRGOX-QHCPKHFHSA-N 1 2 494.544 3.077 50 10 JGCALO O=C(c1ccco1)c1coc2ccc(O)c(C[N@@H+]3CCCN(S(=O)(=O)N4CCCCC4)CC3)c12 ZINC000253415025 570098667 /nfs/dbraw/zinc/09/86/67/570098667.db2.gz ZKCJZCXQACEGBA-UHFFFAOYSA-N 1 2 487.578 3.201 50 10 JGCALO O=C(c1ccco1)c1coc2ccc(O)c(C[N@H+]3CCCN(S(=O)(=O)N4CCCCC4)CC3)c12 ZINC000253415025 570098668 /nfs/dbraw/zinc/09/86/68/570098668.db2.gz ZKCJZCXQACEGBA-UHFFFAOYSA-N 1 2 487.578 3.201 50 10 JGCALO Cc1cc(C(=O)N2CC[NH+](Cc3cc(=O)n4ccccc4n3)CC2)c(C)n1-c1ccc(F)cc1 ZINC000012739247 195100198 /nfs/dbraw/zinc/10/01/98/195100198.db2.gz WPSPLYXSGBAFIQ-UHFFFAOYSA-N 1 2 459.525 3.199 50 10 JGCALO CN(CCO)c1cc(N2CCN(c3cccc[nH+]3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000020857907 195232282 /nfs/dbraw/zinc/23/22/82/195232282.db2.gz VQSBRGVLBSVEGE-UHFFFAOYSA-N 1 2 455.518 3.189 50 10 JGCALO COc1ccc(N2CC[NH+]([C@H]3c4ccccc4C[C@H]3NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000058164940 195369775 /nfs/dbraw/zinc/36/97/75/195369775.db2.gz NJPTYNRWKJYJIF-FTJBHMTQSA-N 1 2 463.603 3.462 50 10 JGCALO C[N@@H+]1C[C@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000012416706 524026688 /nfs/dbraw/zinc/02/66/88/524026688.db2.gz XEDGYKMVHBXKDM-CQLNOVPUSA-N 1 2 494.573 3.490 50 10 JGCALO C[N@H+]1C[C@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000012416706 524026692 /nfs/dbraw/zinc/02/66/92/524026692.db2.gz XEDGYKMVHBXKDM-CQLNOVPUSA-N 1 2 494.573 3.490 50 10 JGCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)Nc3ccc(Cl)cc3)CC2)cc1 ZINC000022698829 524425629 /nfs/dbraw/zinc/42/56/29/524425629.db2.gz CQOGSGASCPUBID-UHFFFAOYSA-N 1 2 496.995 3.480 50 10 JGCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)Nc3ccc(C)cc3)CC2)cc1 ZINC000022698761 524425911 /nfs/dbraw/zinc/42/59/11/524425911.db2.gz YSWPZMGHZSUTHE-UHFFFAOYSA-N 1 2 476.577 3.135 50 10 JGCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)Nc3cc(C)cc(C)c3)CC2)cc1 ZINC000022698769 524426654 /nfs/dbraw/zinc/42/66/54/524426654.db2.gz UDHNUKRFAJYNIV-UHFFFAOYSA-N 1 2 490.604 3.443 50 10 JGCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)Nc3ccc(C)cc3C)CC2)cc1 ZINC000022698767 524427034 /nfs/dbraw/zinc/42/70/34/524427034.db2.gz UTZQDKQUIOXGNN-UHFFFAOYSA-N 1 2 490.604 3.443 50 10 JGCALO COc1ccc([C@H](C2Sc3ncnn3C2=O)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000022609483 525382028 /nfs/dbraw/zinc/38/20/28/525382028.db2.gz XDXUJFZVYJOWQU-HXUWFJFHSA-N 1 2 451.552 3.425 50 10 JGCALO CCCCN1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3ccccn3c2=O)SC1=S ZINC000008858085 554754851 /nfs/dbraw/zinc/75/48/51/554754851.db2.gz FGKXGNPRZSNWIB-VKAVYKQESA-N 1 2 468.608 3.395 50 10 JGCALO Cc1ccc(C[N@H+](C)CC(=O)c2cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)o1 ZINC000012557434 556045219 /nfs/dbraw/zinc/04/52/19/556045219.db2.gz VIABNNRNOWWBMG-UHFFFAOYSA-N 1 2 485.606 3.331 50 10 JGCALO Cc1ccc(C[N@@H+](C)CC(=O)c2cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)o1 ZINC000012557434 556045221 /nfs/dbraw/zinc/04/52/21/556045221.db2.gz VIABNNRNOWWBMG-UHFFFAOYSA-N 1 2 485.606 3.331 50 10 JGCALO COc1ccc(N2CC[NH+]([C@@H](CNS(=O)(=O)c3ccc(C)cc3)c3ccco3)CC2)cc1 ZINC000017050927 556211932 /nfs/dbraw/zinc/21/19/32/556211932.db2.gz HAWRYGJDZREXDX-QHCPKHFHSA-N 1 2 455.580 3.438 50 10 JGCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCCC3=CCCCC3)c3ccco3)CC2)cc1 ZINC000056946097 563206326 /nfs/dbraw/zinc/20/63/26/563206326.db2.gz WBKWNBGFUXDGEO-DEOSSOPVSA-N 1 2 480.609 3.274 50 10 JGCALO COc1ccc(O)c(C[N@H+](C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)c1 ZINC000055132436 569590951 /nfs/dbraw/zinc/59/09/51/569590951.db2.gz RSKSRJKEEPIINJ-FQEVSTJZSA-N 1 2 455.584 3.491 50 10 JGCALO COc1ccc(O)c(C[N@@H+](C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)c1 ZINC000055132436 569590953 /nfs/dbraw/zinc/59/09/53/569590953.db2.gz RSKSRJKEEPIINJ-FQEVSTJZSA-N 1 2 455.584 3.491 50 10 JGCALO CC(C)N1C(=O)/C(=C\c2c(NCCCn3cc[nH+]c3)nc3ccccn3c2=O)SC1=S ZINC000033933369 569638057 /nfs/dbraw/zinc/63/80/57/569638057.db2.gz QWAAZARVGZELES-FOWTUZBSSA-N 1 2 454.581 3.003 50 10 JGCALO CCNc1cc(N2CCC(CCC(=O)NCc3ccc(N4CCOCC4)cc3)CC2)nc[nH+]1 ZINC000065274268 569670027 /nfs/dbraw/zinc/67/00/27/569670027.db2.gz DVHZAPGOMNMTRQ-UHFFFAOYSA-N 1 2 452.603 3.058 50 10 JGCALO CCNc1cc(N2CCC(CCC(=O)NCc3ccc(N4CCOCC4)cc3)CC2)[nH+]cn1 ZINC000065274268 569670029 /nfs/dbraw/zinc/67/00/29/569670029.db2.gz DVHZAPGOMNMTRQ-UHFFFAOYSA-N 1 2 452.603 3.058 50 10 JGCALO CCOC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000067689688 569690114 /nfs/dbraw/zinc/69/01/14/569690114.db2.gz OYQDVIXYWDENOO-RUZDIDTESA-N 1 2 494.592 3.087 50 10 JGCALO C[N@@H+]1C[C@H](c2ccccn2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000103020024 569831871 /nfs/dbraw/zinc/83/18/71/569831871.db2.gz XEDGYKMVHBXKDM-UOKFIYJESA-N 1 2 494.573 3.490 50 10 JGCALO C[N@H+]1C[C@H](c2ccccn2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000103020024 569831872 /nfs/dbraw/zinc/83/18/72/569831872.db2.gz XEDGYKMVHBXKDM-UOKFIYJESA-N 1 2 494.573 3.490 50 10 JGCALO CC[C@@H](C)N1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3ccccn3c2=O)SC1=S ZINC000009020102 194506915 /nfs/dbraw/zinc/50/69/15/194506915.db2.gz FCCZKXYOUQTQDB-WIZMWCRPSA-N 1 2 468.608 3.393 50 10 JGCALO COc1ccc(N2CC[NH+]([C@@H]3c4ccccc4C[C@H]3NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000058164939 195369860 /nfs/dbraw/zinc/36/98/60/195369860.db2.gz NJPTYNRWKJYJIF-CLJLJLNGSA-N 1 2 463.603 3.462 50 10 JGCALO CC[NH+](CC)CCC[C@H](C)NC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000020171345 520632824 /nfs/dbraw/zinc/63/28/24/520632824.db2.gz TZZPMFNXUHSWLT-ZSRMJVKVSA-N 1 2 451.365 3.016 50 10 JGCALO CN(C)c1ccc(/C=C/C[N@H+]2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccncc3)C2)cc1 ZINC000014733416 522128474 /nfs/dbraw/zinc/12/84/74/522128474.db2.gz SGWFXSWBAQBWIM-XDXJASTBSA-N 1 2 478.637 3.317 50 10 JGCALO CN(C)c1ccc(/C=C/C[N@@H+]2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccncc3)C2)cc1 ZINC000014733416 522128490 /nfs/dbraw/zinc/12/84/90/522128490.db2.gz SGWFXSWBAQBWIM-XDXJASTBSA-N 1 2 478.637 3.317 50 10 JGCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)Nc3cccc(Cl)c3)CC2)cc1 ZINC000022698827 524429557 /nfs/dbraw/zinc/42/95/57/524429557.db2.gz FRFCTPIJOWSIIK-UHFFFAOYSA-N 1 2 496.995 3.480 50 10 JGCALO O=S(=O)(c1ccc(Br)cc1Cl)N1CC[NH+](Cc2cc3c(cc2O)OCO3)CC1 ZINC000016045950 527269012 /nfs/dbraw/zinc/26/90/12/527269012.db2.gz GLWJXIKSHGKUBW-UHFFFAOYSA-N 1 2 489.775 3.043 50 10 JGCALO O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCCn2cc[nH+]c2)SC(=S)N1Cc1ccco1 ZINC000008834857 554733017 /nfs/dbraw/zinc/73/30/17/554733017.db2.gz RZPBQUOEBDUIJS-AQTBWJFISA-N 1 2 492.586 3.388 50 10 JGCALO CC[C@H](C)N1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3ccccn3c2=O)SC1=S ZINC000009020103 554867046 /nfs/dbraw/zinc/86/70/46/554867046.db2.gz FCCZKXYOUQTQDB-SUCHYCSPSA-N 1 2 468.608 3.393 50 10 JGCALO COc1ccccc1N1CC[NH+](Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)CC1 ZINC000023937032 556103317 /nfs/dbraw/zinc/10/33/17/556103317.db2.gz UWVHUSLEVBYWEP-UHFFFAOYSA-N 1 2 461.562 3.349 50 10 JGCALO CCN1CC[NH+](Cc2c(O)ccc3oc(-c4cc(OC)c(OC)c(OC)c4)cc(=O)c32)CC1 ZINC000019794111 556373622 /nfs/dbraw/zinc/37/36/22/556373622.db2.gz SEDUTLFPZNJVBB-UHFFFAOYSA-N 1 2 454.523 3.329 50 10 JGCALO Cc1cc(C(=O)C[N@@H+](C)Cc2ccsc2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000062288050 569610574 /nfs/dbraw/zinc/61/05/74/569610574.db2.gz UFDMEVBOSACAGN-UHFFFAOYSA-N 1 2 487.647 3.491 50 10 JGCALO Cc1cc(C(=O)C[N@H+](C)Cc2ccsc2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000062288050 569610575 /nfs/dbraw/zinc/61/05/75/569610575.db2.gz UFDMEVBOSACAGN-UHFFFAOYSA-N 1 2 487.647 3.491 50 10 JGCALO CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)c2ccccc2)CC1 ZINC000100163464 569754383 /nfs/dbraw/zinc/75/43/83/569754383.db2.gz WSWDBELIDNEEJC-FCDQGJHFSA-N 1 2 490.564 3.029 50 10 JGCALO COC(=O)C[C@@H](c1cccc(O)c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253404429 570096925 /nfs/dbraw/zinc/09/69/25/570096925.db2.gz HVHLVSUVMBIHFH-QHCPKHFHSA-N 1 2 494.544 3.077 50 10 JGCALO COC(=O)C[C@H](c1cccc(O)c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253404424 570096933 /nfs/dbraw/zinc/09/69/33/570096933.db2.gz HVHLVSUVMBIHFH-HSZRJFAPSA-N 1 2 494.544 3.077 50 10 JGCALO COC(=O)C[C@H](c1ccccc1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253408756 570097362 /nfs/dbraw/zinc/09/73/62/570097362.db2.gz LATQHMWJJOSSSR-HSZRJFAPSA-N 1 2 478.545 3.371 50 10 JGCALO COCC[NH+](CCOC)Cc1c(O)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc21 ZINC000002128464 554058912 /nfs/dbraw/zinc/05/89/12/554058912.db2.gz XAPTVWYSJLMCRI-UHFFFAOYSA-N 1 2 451.475 3.367 50 10 biogenic JGCALO COCC[NH+](CCOC)Cc1c(O)ccc2c(-c3cc4cccc(OC)c4oc3=O)cc(=O)oc21 ZINC000002131637 554060490 /nfs/dbraw/zinc/06/04/90/554060490.db2.gz IABIHUHBOFOQPR-UHFFFAOYSA-N 1 2 481.501 3.375 50 10 biogenic JGCALO COc1ccc(N2CC[NH+](CC(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)CC2)cc1 ZINC000008885108 554779149 /nfs/dbraw/zinc/77/91/49/554779149.db2.gz WDJBFEZMGGARAP-UHFFFAOYSA-N 1 2 497.949 3.233 50 10 JGCALO COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000013758889 555611808 /nfs/dbraw/zinc/61/18/08/555611808.db2.gz SGUCUMIGUKCPMT-KRWDZBQOSA-N 1 2 450.539 3.421 50 10 JGCALO COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000013758889 555611810 /nfs/dbraw/zinc/61/18/10/555611810.db2.gz SGUCUMIGUKCPMT-KRWDZBQOSA-N 1 2 450.539 3.421 50 10 JGCALO COc1ccc2ccc(O)c(C[NH+]3CCN(S(=O)(=O)c4cc(OC)ccc4OC)CC3)c2c1 ZINC000014250522 555753163 /nfs/dbraw/zinc/75/31/63/555753163.db2.gz YWCMPBNUHWFPSD-UHFFFAOYSA-N 1 2 472.563 3.078 50 10 JGCALO COc1ccc(N2CC[NH+]([C@H](CNS(=O)(=O)c3ccc(F)cc3)c3ccco3)CC2)cc1 ZINC000016953907 556185173 /nfs/dbraw/zinc/18/51/73/556185173.db2.gz MXJSCPQPCDPKBJ-JOCHJYFZSA-N 1 2 459.543 3.269 50 10 JGCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccc([N+](=O)[O-])cc3)c3ccco3)CC2)cc1 ZINC000056946185 569593041 /nfs/dbraw/zinc/59/30/41/569593041.db2.gz JVFVQMOORDRCTM-JOCHJYFZSA-N 1 2 450.495 3.490 50 10 JGCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCc3ccccc3Cl)c3ccco3)CC2)cc1 ZINC000056946254 569593075 /nfs/dbraw/zinc/59/30/75/569593075.db2.gz AYAMDAOMHGUPLA-HSZRJFAPSA-N 1 2 496.995 3.238 50 10 JGCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NC3CCCCCC3)c3ccco3)CC2)cc1 ZINC000056946163 569593081 /nfs/dbraw/zinc/59/30/81/569593081.db2.gz GXTFGRGDVFNUST-HSZRJFAPSA-N 1 2 468.598 3.107 50 10 JGCALO Cc1cc(C(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000034675307 569641168 /nfs/dbraw/zinc/64/11/68/569641168.db2.gz BFUIYWVCOFXSRR-UHFFFAOYSA-N 1 2 487.025 3.400 50 10 JGCALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2)cc1 ZINC000058172405 195371160 /nfs/dbraw/zinc/37/11/60/195371160.db2.gz IHNVNKBZCLVIMJ-UHFFFAOYSA-N 1 2 458.562 3.386 50 10 JGCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)Nc3cccc(C)c3C)CC2)cc1 ZINC000022698763 524428981 /nfs/dbraw/zinc/42/89/81/524428981.db2.gz KVOJMGQJZLTOOQ-UHFFFAOYSA-N 1 2 490.604 3.443 50 10 JGCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)Nc3cccc(C)c3)CC2)cc1 ZINC000022698759 524429797 /nfs/dbraw/zinc/42/97/97/524429797.db2.gz CFXNZHLTQMVYPN-UHFFFAOYSA-N 1 2 476.577 3.135 50 10 JGCALO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000009327452 555097491 /nfs/dbraw/zinc/09/74/91/555097491.db2.gz GUWBSWDEVKEOLG-ATVHPVEESA-N 1 2 468.608 3.311 50 10 JGCALO Cc1cc(N2CCN(C(=O)Cc3c(C)c4ccc(O)c(O)c4oc3=O)CC2)[nH+]c2ccccc12 ZINC000009547700 555344173 /nfs/dbraw/zinc/34/41/73/555344173.db2.gz SNYNDIXMOSOKRG-UHFFFAOYSA-N 1 2 459.502 3.261 50 10 JGCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccc4c(c3)OCO4)c3cccnc3)CC2)cc1 ZINC000056896163 563206173 /nfs/dbraw/zinc/20/61/73/563206173.db2.gz RAZVKIFESPAAHQ-QHCPKHFHSA-N 1 2 460.534 3.112 50 10 JGCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccc(OC)c(OC)c3)c3cccnc3)CC2)cc1 ZINC000056896161 563206188 /nfs/dbraw/zinc/20/61/88/563206188.db2.gz PFOLZEAIGDXVMV-XMMPIXPASA-N 1 2 476.577 3.401 50 10 JGCALO COc1ccc(N2CC[NH+]([C@H](CNS(=O)(=O)c3ccc(OC)c(C)c3)c3ccco3)CC2)cc1 ZINC000056946378 563206402 /nfs/dbraw/zinc/20/64/02/563206402.db2.gz YCCNJLWTXXKLQC-HSZRJFAPSA-N 1 2 485.606 3.447 50 10 JGCALO COc1ccc(O)c(C[N@H+](C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)c1 ZINC000055132440 569590837 /nfs/dbraw/zinc/59/08/37/569590837.db2.gz RSKSRJKEEPIINJ-HXUWFJFHSA-N 1 2 455.584 3.491 50 10 JGCALO COc1ccc(O)c(C[N@@H+](C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)c1 ZINC000055132440 569590839 /nfs/dbraw/zinc/59/08/39/569590839.db2.gz RSKSRJKEEPIINJ-HXUWFJFHSA-N 1 2 455.584 3.491 50 10 JGCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCCCc3ccccc3)c3ccco3)CC2)cc1 ZINC000056946057 569593058 /nfs/dbraw/zinc/59/30/58/569593058.db2.gz UQROSBVPLNARJD-RUZDIDTESA-N 1 2 490.604 3.017 50 10 JGCALO COC(=O)C[C@H](c1ccsc1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253414940 570098697 /nfs/dbraw/zinc/09/86/97/570098697.db2.gz ZDBIWLDHTXEKOO-OAQYLSRUSA-N 1 2 484.574 3.433 50 10 JGCALO COc1ccc(N2CCN(c3ncc4c(n3)CC[N@@H+](Cc3ccc(OC)c(OC)c3)C4)CC2)cc1 ZINC000021039477 195270374 /nfs/dbraw/zinc/27/03/74/195270374.db2.gz JXBVYMXKSHGLCX-UHFFFAOYSA-N 1 2 475.593 3.387 50 10 JGCALO COc1ccc(N2CCN(c3ncc4c(n3)CC[N@H+](Cc3ccc(OC)c(OC)c3)C4)CC2)cc1 ZINC000021039477 195270376 /nfs/dbraw/zinc/27/03/76/195270376.db2.gz JXBVYMXKSHGLCX-UHFFFAOYSA-N 1 2 475.593 3.387 50 10 JGCALO O=C(c1cc2ccccc2c(C[NH+]2CCN(CCOc3ccccc3)CC2)c1O)N1CCOCC1 ZINC000022790462 526639552 /nfs/dbraw/zinc/63/95/52/526639552.db2.gz XXKGPVDVNPVXAQ-UHFFFAOYSA-N 1 2 475.589 3.214 50 10 JGCALO Cc1[nH]c(CNc2cc(C(=O)Nc3cccc(N(C)C)c3)cc(S(=O)(=O)N3CCCC3)c2)c[nH+]1 ZINC000014733220 526895473 /nfs/dbraw/zinc/89/54/73/526895473.db2.gz QPQRZRXXSTXMNB-UHFFFAOYSA-N 1 2 482.610 3.433 50 10 JGCALO Cc1[nH]cc(CNc2cc(C(=O)Nc3cccc(N(C)C)c3)cc(S(=O)(=O)N3CCCC3)c2)[nH+]1 ZINC000014733220 526895478 /nfs/dbraw/zinc/89/54/78/526895478.db2.gz QPQRZRXXSTXMNB-UHFFFAOYSA-N 1 2 482.610 3.433 50 10 JGCALO O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000002304143 554141232 /nfs/dbraw/zinc/14/12/32/554141232.db2.gz ALZHYBKSJQIRIK-XSFVSMFZSA-N 1 2 483.366 3.170 50 10 JGCALO COc1ccc(N2CC[NH+]([C@@H](CNS(=O)(=O)c3ccc(F)cc3)c3ccco3)CC2)cc1 ZINC000016953905 556185026 /nfs/dbraw/zinc/18/50/26/556185026.db2.gz MXJSCPQPCDPKBJ-QFIPXVFZSA-N 1 2 459.543 3.269 50 10 JGCALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1 ZINC000061695597 563209573 /nfs/dbraw/zinc/20/95/73/563209573.db2.gz IMRJBMVGGCXZEB-UHFFFAOYSA-N 1 2 486.638 3.021 50 10 JGCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCC(=O)Nc4cccc(C)c4)co3)CC2)cc1 ZINC000056949804 569593056 /nfs/dbraw/zinc/59/30/56/569593056.db2.gz IXSVNSBWBIFDRR-UHFFFAOYSA-N 1 2 463.534 3.297 50 10 JGCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NC3CCCCCC3)c3ccco3)CC2)cc1 ZINC000056946161 569593098 /nfs/dbraw/zinc/59/30/98/569593098.db2.gz GXTFGRGDVFNUST-QHCPKHFHSA-N 1 2 468.598 3.107 50 10 JGCALO COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[N@@H+]4CCO[C@@H](c5ccccc5)C4)c3[O-])CC2)cc1 ZINC000101409242 569797007 /nfs/dbraw/zinc/79/70/07/569797007.db2.gz JMLDWBPGUKTYQP-AREMUKBSSA-N 1 2 491.588 3.250 50 10 JGCALO COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[N@H+]4CCO[C@@H](c5ccccc5)C4)c3[O-])CC2)cc1 ZINC000101409242 569797009 /nfs/dbraw/zinc/79/70/09/569797009.db2.gz JMLDWBPGUKTYQP-AREMUKBSSA-N 1 2 491.588 3.250 50 10 JGCALO CC[NH+](CC)CCC[C@@H](C)NC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000102455736 569813277 /nfs/dbraw/zinc/81/32/77/569813277.db2.gz TZZPMFNXUHSWLT-INQVIGDZSA-N 1 2 451.365 3.016 50 10 JGCALO