smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CC[N@@H+](C)CCC[C@](C#N)(c2ccccc2C)C(C)C)cc1OC ZINC000001552218 557272359 /nfs/dbraw/zinc/27/23/59/557272359.db2.gz WSTHECAEFYKCPL-AREMUKBSSA-N 1 1 408.586 5.384 50 30 HKEAMO C=CC[N@@H+](C[C@H](O)c1ccc(OCc2ccccc2)cc1)[C@@H](C)CCc1ccccc1 ZINC000001821564 568837662 /nfs/dbraw/zinc/83/76/62/568837662.db2.gz KQFNCGWMLBAQJB-FIPFOOKPSA-N 1 1 415.577 5.808 50 30 HKEAMO CC(C)[N@@H+](CC#C[C@]1(C)CC[C@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000002101296 569281493 /nfs/dbraw/zinc/28/14/93/569281493.db2.gz LTKDFKKKYXDIAU-GYGTVUFYSA-N 1 1 417.593 5.998 50 30 biogenic HKEAMO CC[N@H+](CCC#N)CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 ZINC000002294010 569369281 /nfs/dbraw/zinc/36/92/81/569369281.db2.gz XNXYGFFRICQCBD-UHFFFAOYSA-N 1 1 419.472 5.460 50 30 HKEAMO CC[N@@H+](CCC#N)CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 ZINC000002294010 569369282 /nfs/dbraw/zinc/36/92/82/569369282.db2.gz XNXYGFFRICQCBD-UHFFFAOYSA-N 1 1 419.472 5.460 50 30 HKEAMO C=CC[N@@H+](C[C@@H](O)c1ccc(OCc2ccccc2)cc1)[C@@H](C)CCc1ccccc1 ZINC000002296819 569369430 /nfs/dbraw/zinc/36/94/30/569369430.db2.gz KQFNCGWMLBAQJB-NEKDWFFYSA-N 1 1 415.577 5.808 50 30 HKEAMO C=CCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 ZINC000002714535 557749418 /nfs/dbraw/zinc/74/94/18/557749418.db2.gz CYQAPVJYGCYSPU-UHFFFAOYSA-N 1 1 405.299 5.448 50 30 HKEAMO C=C(C)C[C@H]1CC=C[C@H](CC(=C)C)[N@H+]1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000002986718 557436855 /nfs/dbraw/zinc/43/68/55/557436855.db2.gz DGSKIQFMHNWEFR-RBSFLKMASA-N 1 1 403.382 5.112 50 30 HKEAMO CCOc1ccc(N/C(CSc2ncccn2)=[NH+]/c2ccc(OCC)cc2)cc1 ZINC000003311346 568878487 /nfs/dbraw/zinc/87/84/87/568878487.db2.gz PTRALMRUKYCCDV-UHFFFAOYSA-N 1 1 408.527 5.208 50 30 HKEAMO C[N@@H+](Cc1ccccc1NCC(=O)Nc1ccc(C#N)c(Cl)c1)C1CCCCC1 ZINC000003413484 568898739 /nfs/dbraw/zinc/89/87/39/568898739.db2.gz QTEMLVCFXFWHIS-UHFFFAOYSA-N 1 1 410.949 5.027 50 30 HKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CC=C(c5ccc(F)cc5)CC4)[C@H]3C[C@@H]12 ZINC000004073334 568882433 /nfs/dbraw/zinc/88/24/33/568882433.db2.gz FXEGUDBXZJXLRM-HROMDODWSA-N 1 1 409.545 5.229 50 30 biogenic HKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCC[NH+](CCCC)CCCC)[C@H]3C[C@@H]12 ZINC000004073555 568938009 /nfs/dbraw/zinc/93/80/09/568938009.db2.gz CURRYBTXBNEGJH-HROMDODWSA-N 1 1 418.666 5.183 50 30 biogenic HKEAMO CC(C)[N@@H+]1CCc2c(C#N)c(NC(=O)c3cccc(Oc4ccccc4)c3)sc2C1 ZINC000004086962 568940844 /nfs/dbraw/zinc/94/08/44/568940844.db2.gz XMAQAVLIYIQSNE-UHFFFAOYSA-N 1 1 417.534 5.431 50 30 HKEAMO CC(C)[N@H+]1CCc2c(C#N)c(NC(=O)c3cccc(Oc4ccccc4)c3)sc2C1 ZINC000004086962 568940845 /nfs/dbraw/zinc/94/08/45/568940845.db2.gz XMAQAVLIYIQSNE-UHFFFAOYSA-N 1 1 417.534 5.431 50 30 HKEAMO CC(C)[N@@H+]1CCc2c(C#N)c(NC(=O)C(c3ccccc3)c3ccccc3)sc2C1 ZINC000004086996 568940841 /nfs/dbraw/zinc/94/08/41/568940841.db2.gz PIOTXRMKBLUYEG-UHFFFAOYSA-N 1 1 415.562 5.157 50 30 HKEAMO CC(C)[N@H+]1CCc2c(C#N)c(NC(=O)C(c3ccccc3)c3ccccc3)sc2C1 ZINC000004086996 568940842 /nfs/dbraw/zinc/94/08/42/568940842.db2.gz PIOTXRMKBLUYEG-UHFFFAOYSA-N 1 1 415.562 5.157 50 30 HKEAMO CC(=O)Oc1ccccc1C(=O)Oc1ccc(/C=[NH+]/C23CC4CC(CC(C4)C2)C3)cc1 ZINC000004304814 568976951 /nfs/dbraw/zinc/97/69/51/568976951.db2.gz AGWMLBKIBKKELH-JVWAILMASA-N 1 1 417.505 5.219 50 30 HKEAMO [NH2+]=C(NOC(=O)c1ccccc1Cl)c1cccc(COc2ccc(Cl)cc2)c1 ZINC000004344796 557544619 /nfs/dbraw/zinc/54/46/19/557544619.db2.gz DKIBSEGHXGZAFC-UHFFFAOYSA-N 1 1 415.276 5.050 50 30 HKEAMO C=CCC[C@@H](O)C[N@H+](Cc1cccn1Cc1ccc(C(C)(C)C)cc1)C1CCCCC1 ZINC000004357436 558445857 /nfs/dbraw/zinc/44/58/57/558445857.db2.gz RWDFFCAWMWHULH-HHHXNRCGSA-N 1 1 422.657 6.296 50 30 HKEAMO C=CCC[C@H](O)C[N@H+](Cc1cccn1Cc1ccc(C(C)(C)C)cc1)C1CCCCC1 ZINC000004357439 558445799 /nfs/dbraw/zinc/44/57/99/558445799.db2.gz RWDFFCAWMWHULH-MHZLTWQESA-N 1 1 422.657 6.296 50 30 HKEAMO CC1(C)C=Cc2cc(C(=[NH2+])NOC(=O)Nc3ccc(Cl)cc3Cl)ccc2O1 ZINC000004362136 557546785 /nfs/dbraw/zinc/54/67/85/557546785.db2.gz SAPKOLUSXCZYCN-UHFFFAOYSA-N 1 1 406.269 5.047 50 30 HKEAMO N#Cc1cccc(C[N@@H+](Cc2cccn2Cc2ccc(F)cc2)CC2CCCCC2)c1 ZINC000004375746 558476489 /nfs/dbraw/zinc/47/64/89/558476489.db2.gz XGBHLKODBXPNLK-UHFFFAOYSA-N 1 1 415.556 6.130 50 30 HKEAMO COc1cc(/C=[NH+]/C2CCCCCCCCCCC2)ccc1OCc1ccccc1 ZINC000004376699 557548950 /nfs/dbraw/zinc/54/89/50/557548950.db2.gz AUWKPEWLRITPPF-SGWCAAJKSA-N 1 1 407.598 7.366 50 30 HKEAMO Cc1nc(-c2cccs2)sc1NC(=O)ONC(=[NH2+])c1ccc(C(C)(C)C)cc1 ZINC000004394455 557551589 /nfs/dbraw/zinc/55/15/89/557551589.db2.gz ZITOVDCOJKHORO-UHFFFAOYSA-N 1 1 414.556 5.347 50 30 HKEAMO C=CC[N@H+](Cc1cccn1Cc1ccc(C(F)(F)F)cc1)Cc1ccc(F)c(F)c1 ZINC000004513843 558631436 /nfs/dbraw/zinc/63/14/36/558631436.db2.gz UICAENOYVRLVDP-UHFFFAOYSA-N 1 1 420.425 6.022 50 30 HKEAMO C=CC[N@@H+](Cc1cccn1Cc1ccc(C(F)(F)F)cc1)Cc1ccc(F)c(F)c1 ZINC000004513843 558631438 /nfs/dbraw/zinc/63/14/38/558631438.db2.gz UICAENOYVRLVDP-UHFFFAOYSA-N 1 1 420.425 6.022 50 30 HKEAMO COc1ccc(CC[NH+]=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1OC ZINC000004575688 569255490 /nfs/dbraw/zinc/25/54/90/569255490.db2.gz BGSWZXSRYMKRQH-UHFFFAOYSA-N 1 1 414.332 6.091 50 30 HKEAMO Cc1cc(C)c(O)c(N=CC2=CC(=[NH+]Nc3cccc(C(F)(F)F)c3)C=CC2=O)c1 ZINC000004673554 558885148 /nfs/dbraw/zinc/88/51/48/558885148.db2.gz SVQDJPVZYNYETG-XTPWBCHPSA-N 1 1 413.399 6.899 50 30 HKEAMO CC(C)(C)c1ccc(O)c(N=CC2=CC(=[NH+]Nc3cccc(Cl)c3)C=CC2=O)c1 ZINC000004713979 558918248 /nfs/dbraw/zinc/91/82/48/558918248.db2.gz YVVSOYHUIREDHJ-VEVCQMGESA-N 1 1 407.901 7.215 50 30 HKEAMO [NH2+]=C(NOC(=O)c1cc(-c2ccccc2)nc2ccccc21)c1ccc(Cl)cc1 ZINC000004723511 557586700 /nfs/dbraw/zinc/58/67/00/557586700.db2.gz OVPSTOSTDJDZED-UHFFFAOYSA-N 1 1 401.853 5.033 50 30 aggregator HKEAMO CC(C)(C)c1ccc(O)c(N=CC2=CC(=[NH+]Nc3ccc(Cl)cc3)C=CC2=O)c1 ZINC000004750950 559048927 /nfs/dbraw/zinc/04/89/27/559048927.db2.gz RGZSSZLTYLHGJD-VEVCQMGESA-N 1 1 407.901 7.215 50 30 HKEAMO COc1ccc([C@@]2(CC/[NH+]=C/c3ccc(OC)c(OC)c3)CCOC(C)(C)C2)cc1 ZINC000004844292 559179140 /nfs/dbraw/zinc/17/91/40/559179140.db2.gz PSIZCYKXAXCPTL-AUXZNKLVSA-N 1 1 411.542 5.048 50 30 HKEAMO COc1ccc([C@]2(CC/[NH+]=C/c3ccc(OC)c(OC)c3)CCOC(C)(C)C2)cc1 ZINC000004844293 559179155 /nfs/dbraw/zinc/17/91/55/559179155.db2.gz PSIZCYKXAXCPTL-TUIZQPODSA-N 1 1 411.542 5.048 50 30 HKEAMO C=CC[N@@H+](C[C@H](O)c1ccc(OCc2ccccc2)cc1)[C@H](C)CCc1ccccc1 ZINC000004863279 559193299 /nfs/dbraw/zinc/19/32/99/559193299.db2.gz KQFNCGWMLBAQJB-LXFBAYGMSA-N 1 1 415.577 5.808 50 30 HKEAMO C=C(C)C[C@H]1CC=C[C@H](CC(=C)C)[N@H+]1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000004951277 557616380 /nfs/dbraw/zinc/61/63/80/557616380.db2.gz DGSKIQFMHNWEFR-KFWWJZLASA-N 1 1 403.382 5.112 50 30 HKEAMO C=C(C)C[C@@H]1C=CC[C@@H](CC(=C)C)[N@@H+]1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000004951278 557616578 /nfs/dbraw/zinc/61/65/78/557616578.db2.gz DGSKIQFMHNWEFR-KKUMJFAQSA-N 1 1 403.382 5.112 50 30 HKEAMO C=C(C)C[C@@H]1C=CC[C@H](CC(=C)C)[N@@H+]1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000004951280 557616574 /nfs/dbraw/zinc/61/65/74/557616574.db2.gz DGSKIQFMHNWEFR-ZNMIVQPWSA-N 1 1 403.382 5.112 50 30 HKEAMO COc1ccc(/C=[NH+]/Cc2ccccc2)cc1COc1ccc(Cl)cc1Cl ZINC000005063870 557633151 /nfs/dbraw/zinc/63/31/51/557633151.db2.gz WCPAVRYUIVMTHA-AFUMVMLFSA-N 1 1 400.305 6.200 50 30 HKEAMO C(=[NH+]Nc1ccccc1)c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 ZINC000005163753 559275497 /nfs/dbraw/zinc/27/54/97/559275497.db2.gz LSXSLFPWBLQRDX-QZPVIKGESA-N 1 1 416.528 6.488 50 30 HKEAMO C(=[NH+]Nc1ccccc1)c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000005163756 559275465 /nfs/dbraw/zinc/27/54/65/559275465.db2.gz LSXSLFPWBLQRDX-HLYLYWOTSA-N 1 1 416.528 6.488 50 30 HKEAMO O=c1c(NC=[NH+]c2cccc(Cl)c2)cn(-c2ccccc2)nc1-c1ccccc1 ZINC000005259566 560625205 /nfs/dbraw/zinc/62/52/05/560625205.db2.gz QFXREUGOEUNTIR-UHFFFAOYSA-N 1 1 400.869 5.325 50 30 HKEAMO CC1=NN(c2ccc(C)cc2)C(=O)C1=CNC(Nc1ccccc1)=[NH+]c1ccccc1 ZINC000005337383 560567020 /nfs/dbraw/zinc/56/70/20/560567020.db2.gz CFNSFPBRQFVIOF-QJOMJCCJSA-N 1 1 409.493 5.182 50 30 HKEAMO COc1ccc(CC[N@@H+](C)CCC[C@@](C#N)(c2ccccc2C)C(C)C)cc1OC ZINC000005422814 557652919 /nfs/dbraw/zinc/65/29/19/557652919.db2.gz WSTHECAEFYKCPL-SANMLTNESA-N 1 1 408.586 5.384 50 30 HKEAMO COC(=O)c1c(N=CC2=CC(=[NH+]Nc3ccccc3)C=CC2=O)sc2c1CCC2 ZINC000005511257 560601155 /nfs/dbraw/zinc/60/11/55/560601155.db2.gz JOYNTCNCDSYORA-JLUADYMRSA-N 1 1 405.479 5.895 50 30 HKEAMO CN(C)c1ccc(CN=Nc2ncnc3scc(-c4ccc(Cl)cc4)c32)cc1 ZINC000005611180 557665137 /nfs/dbraw/zinc/66/51/37/557665137.db2.gz LHDPLYGZQZZWBE-OPEKNORGSA-N 1 1 407.930 5.524 50 30 HKEAMO C=CCOc1cccc([C@H](Nc2cc(C)cc[nH+]2)c2ccc3ccc(C)nc3c2O)c1 ZINC000005659858 568965625 /nfs/dbraw/zinc/96/56/25/568965625.db2.gz GPYVRUBQHKGPFK-DEOSSOPVSA-N 1 1 411.505 5.719 50 30 HKEAMO C=CCOc1cccc([C@@H](Nc2cc(C)cc[nH+]2)c2ccc3ccc(C)nc3c2O)c1 ZINC000005659863 568965655 /nfs/dbraw/zinc/96/56/55/568965655.db2.gz GPYVRUBQHKGPFK-XMMPIXPASA-N 1 1 411.505 5.719 50 30 HKEAMO C=CC[N@@H+](C[C@@H](O)c1ccc(OCc2ccccc2)cc1)[C@H](C)CCc1ccccc1 ZINC000006129522 569013440 /nfs/dbraw/zinc/01/34/40/569013440.db2.gz KQFNCGWMLBAQJB-QDPGVEIFSA-N 1 1 415.577 5.808 50 30 HKEAMO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCC[NH+](CCCC)CCCC)[C@@H]3C[C@H]12 ZINC000006778346 569118877 /nfs/dbraw/zinc/11/88/77/569118877.db2.gz CURRYBTXBNEGJH-PJNXIOHISA-N 1 1 418.666 5.183 50 30 HKEAMO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCC[NH+](CCCC)CCCC)[C@H]3C[C@H]12 ZINC000006778347 569118845 /nfs/dbraw/zinc/11/88/45/569118845.db2.gz CURRYBTXBNEGJH-FYAAGUIMSA-N 1 1 418.666 5.183 50 30 HKEAMO Cc1ccccc1NC(=[NH+]c1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000006996765 557732547 /nfs/dbraw/zinc/73/25/47/557732547.db2.gz SBRMTPQOKKAZOO-UHFFFAOYSA-N 1 1 414.593 7.486 50 30 HKEAMO CC1CC[NH+](Cc2nc3sc4c(c3c(Oc3ccc(C#N)cc3)n2)CCC4)CC1 ZINC000007718827 569301845 /nfs/dbraw/zinc/30/18/45/569301845.db2.gz YXHGUCMGXVPFSU-UHFFFAOYSA-N 1 1 404.539 5.076 50 30 HKEAMO Cc1c(C)n(C2CCCCC2)c(NC(=O)C[N@@H+]2CCC[C@@H]2c2cccs2)c1C#N ZINC000008072224 568971568 /nfs/dbraw/zinc/97/15/68/568971568.db2.gz PBUWXYSBYNXCFU-HXUWFJFHSA-N 1 1 410.587 5.319 50 30 HKEAMO Cc1c(C)n(C2CCCCC2)c(NC(=O)C[N@H+]2CCC[C@@H]2c2cccs2)c1C#N ZINC000008072224 568971571 /nfs/dbraw/zinc/97/15/71/568971571.db2.gz PBUWXYSBYNXCFU-HXUWFJFHSA-N 1 1 410.587 5.319 50 30 HKEAMO Cc1c(C)n(C2CCCCC2)c(NC(=O)C[N@@H+]2CCC[C@H]2c2cccs2)c1C#N ZINC000008072228 568971485 /nfs/dbraw/zinc/97/14/85/568971485.db2.gz PBUWXYSBYNXCFU-FQEVSTJZSA-N 1 1 410.587 5.319 50 30 HKEAMO Cc1c(C)n(C2CCCCC2)c(NC(=O)C[N@H+]2CCC[C@H]2c2cccs2)c1C#N ZINC000008072228 568971488 /nfs/dbraw/zinc/97/14/88/568971488.db2.gz PBUWXYSBYNXCFU-FQEVSTJZSA-N 1 1 410.587 5.319 50 30 HKEAMO C=CCc1cccc(/C=[NH+]/CCCCCCCCCCCCCCCCCC)c1O ZINC000008397435 557786031 /nfs/dbraw/zinc/78/60/31/557786031.db2.gz CCHAZUUOXACWRM-XLVZBRSZSA-N 1 1 413.690 8.801 50 30 HKEAMO CCCCCCCCCCCCCCCCCC/[NH+]=C/c1c(O)ccc2ccccc21 ZINC000008397447 568999522 /nfs/dbraw/zinc/99/95/22/568999522.db2.gz JAYIUYNQPAYHPU-QCWLDUFUSA-N 1 1 423.685 9.226 50 30 HKEAMO CCCCCCCCCCCc1[nH+]ccn1C1c2ccccc2CCc2ccccc21 ZINC000008442132 557789605 /nfs/dbraw/zinc/78/96/05/557789605.db2.gz PAEXBBXNHYMHFG-UHFFFAOYSA-N 1 1 414.637 7.693 50 30 HKEAMO [NH2+]=C(NOC(=O)Nc1ccc(Cl)cc1)c1cccc(CSc2cccs2)c1 ZINC000008637183 557798022 /nfs/dbraw/zinc/79/80/22/557798022.db2.gz QQWGCVIJPCVEGW-UHFFFAOYSA-N 1 1 417.943 5.563 50 30 HKEAMO C/C(=[NH+]\OCc1ccccc1Br)c1cccc(N2Cc3ccccc3C2)c1 ZINC000008781586 571118865 /nfs/dbraw/zinc/11/88/65/571118865.db2.gz SOYAVTBHDKDLRE-KOEQRZSOSA-N 1 1 421.338 5.910 50 30 HKEAMO C[C@@H](C(=O)Nc1ccc(C#N)cc1)[NH+]1CCC(c2nc3cc(Cl)ccc3s2)CC1 ZINC000009579061 571270146 /nfs/dbraw/zinc/27/01/46/571270146.db2.gz KXMGVFVJPNYJQG-AWEZNQCLSA-N 1 1 424.957 5.028 50 30 HKEAMO C[C@H](C(=O)Nc1ccc(C#N)cc1)[NH+]1CCC(c2nc3cc(Cl)ccc3s2)CC1 ZINC000009579062 571270167 /nfs/dbraw/zinc/27/01/67/571270167.db2.gz KXMGVFVJPNYJQG-CQSZACIVSA-N 1 1 424.957 5.028 50 30 HKEAMO C=CCOc1ccccc1CN(Cc1cccnc1)CC1CC[NH+](C2CCCC2)CC1 ZINC000012318745 568994619 /nfs/dbraw/zinc/99/46/19/568994619.db2.gz ZRSDNQVOSBXPNY-UHFFFAOYSA-N 1 1 419.613 5.303 50 30 HKEAMO [NH2+]=C(NOC(=O)Nc1ccccc1)c1ccc(Oc2c(Cl)cncc2Cl)cc1 ZINC000012369957 558389205 /nfs/dbraw/zinc/38/92/05/558389205.db2.gz MKRIHGWHACWKMD-UHFFFAOYSA-N 1 1 417.252 5.050 50 30 HKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4CC=C(c5ccc(F)cc5)CC4)[C@H]3C[C@@H]12 ZINC000012864275 569404247 /nfs/dbraw/zinc/40/42/47/569404247.db2.gz FXEGUDBXZJXLRM-IUSCBXDMSA-N 1 1 409.545 5.229 50 30 biogenic HKEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCC[NH+](CCCC)CCCC)[C@H]3C[C@@H]12 ZINC000012865402 569012111 /nfs/dbraw/zinc/01/21/11/569012111.db2.gz CURRYBTXBNEGJH-IUSCBXDMSA-N 1 1 418.666 5.183 50 30 biogenic HKEAMO FC(F)(F)c1c[nH+]c(NNC=NOCc2c(Cl)cccc2Cl)c(Cl)c1 ZINC000012956127 569405222 /nfs/dbraw/zinc/40/52/22/569405222.db2.gz AVRZUUQMHBWSFM-UHFFFAOYSA-N 1 1 413.614 5.137 50 30 HKEAMO C[N@H+](CC(=O)Nc1ccccc1C(F)(F)F)Cc1ccc(-c2ccccc2C#N)cc1 ZINC000012971734 569405530 /nfs/dbraw/zinc/40/55/30/569405530.db2.gz HZSYTLXYWJNUPS-UHFFFAOYSA-N 1 1 423.438 5.315 50 30 HKEAMO C[N@@H+](CC(=O)Nc1ccccc1C(F)(F)F)Cc1ccc(-c2ccccc2C#N)cc1 ZINC000012971734 569405531 /nfs/dbraw/zinc/40/55/31/569405531.db2.gz HZSYTLXYWJNUPS-UHFFFAOYSA-N 1 1 423.438 5.315 50 30 HKEAMO COc1ccc(C(=O)/C=C/c2cccc(Cl)c2Cl)cc1C[NH+]1CCCCC1 ZINC000013075262 560792376 /nfs/dbraw/zinc/79/23/76/560792376.db2.gz NMIMXMQCUFRLDR-CSKARUKUSA-N 1 1 404.337 5.884 50 30 HKEAMO N#Cc1c2c(c(NC3CCCCC3)nc1N1CCCCC1)C[N@@H+](C1CCCCC1)CC2 ZINC000013511266 558835118 /nfs/dbraw/zinc/83/51/18/558835118.db2.gz MBPDMPQGMKKBDF-UHFFFAOYSA-N 1 1 421.633 5.379 50 30 HKEAMO N#Cc1c2c(c(N3CCCCC3)nc1NC1CCCCC1)C[N@@H+](C1CCCCC1)CC2 ZINC000013564605 558843652 /nfs/dbraw/zinc/84/36/52/558843652.db2.gz DAZXNUOSUPVSKM-UHFFFAOYSA-N 1 1 421.633 5.379 50 30 HKEAMO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@@H]1N2C(=S)Nc1ccc(Cl)cc1Cl ZINC000013686885 558570169 /nfs/dbraw/zinc/57/01/69/558570169.db2.gz SECHNLXDFGYFOW-KXBFYZLASA-N 1 1 406.382 5.527 50 30 HKEAMO C[C@H]([NH2+]CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)c1ccc(Cl)cc1Cl ZINC000014070714 559148717 /nfs/dbraw/zinc/14/87/17/559148717.db2.gz NXAJLMINDUSPCU-NEPJUHHUSA-N 1 1 422.381 5.341 50 30 HKEAMO C[C@H]([NH2+]CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)c1ccc(Cl)cc1Cl ZINC000014070718 559148710 /nfs/dbraw/zinc/14/87/10/559148710.db2.gz NXAJLMINDUSPCU-RYUDHWBXSA-N 1 1 422.381 5.341 50 30 HKEAMO C[C@@H]([NH2+]CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)c1ccc(Cl)cc1Cl ZINC000014070721 559148875 /nfs/dbraw/zinc/14/88/75/559148875.db2.gz NXAJLMINDUSPCU-VXGBXAGGSA-N 1 1 422.381 5.341 50 30 HKEAMO C[C@@H]([NH2+]CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)c1ccc(Cl)cc1Cl ZINC000014070724 559148860 /nfs/dbraw/zinc/14/88/60/559148860.db2.gz NXAJLMINDUSPCU-NWDGAFQWSA-N 1 1 422.381 5.341 50 30 HKEAMO C[N@H+](CC(=O)Nc1ccc(C#N)c(Cl)c1)[C@@H](c1ccccc1)c1ccc(F)cc1 ZINC000014814168 560852577 /nfs/dbraw/zinc/85/25/77/560852577.db2.gz QSWUVGMDXVCQKR-QHCPKHFHSA-N 1 1 407.876 5.011 50 30 HKEAMO C[N@@H+](CC(=O)Nc1ccc(C#N)c(Cl)c1)[C@@H](c1ccccc1)c1ccc(F)cc1 ZINC000014814168 560852578 /nfs/dbraw/zinc/85/25/78/560852578.db2.gz QSWUVGMDXVCQKR-QHCPKHFHSA-N 1 1 407.876 5.011 50 30 HKEAMO C[N@H+](CC(=O)Nc1ccc(C#N)c(Cl)c1)[C@H](c1ccccc1)c1ccc(F)cc1 ZINC000014814170 560852494 /nfs/dbraw/zinc/85/24/94/560852494.db2.gz QSWUVGMDXVCQKR-HSZRJFAPSA-N 1 1 407.876 5.011 50 30 HKEAMO C[N@@H+](CC(=O)Nc1ccc(C#N)c(Cl)c1)[C@H](c1ccccc1)c1ccc(F)cc1 ZINC000014814170 560852495 /nfs/dbraw/zinc/85/24/95/560852495.db2.gz QSWUVGMDXVCQKR-HSZRJFAPSA-N 1 1 407.876 5.011 50 30 HKEAMO C[N@H+](CN1c2ccccc2/C(=N\c2cccc(C(F)(F)F)c2)C1=O)C1CCCCC1 ZINC000014920698 568455634 /nfs/dbraw/zinc/45/56/34/568455634.db2.gz YOQGDIGWCOJIRX-SZXQPVLSSA-N 1 1 415.459 5.395 50 30 HKEAMO C[N@@H+](CN1c2ccccc2/C(=N\c2cccc(C(F)(F)F)c2)C1=O)C1CCCCC1 ZINC000014920698 568455635 /nfs/dbraw/zinc/45/56/35/568455635.db2.gz YOQGDIGWCOJIRX-SZXQPVLSSA-N 1 1 415.459 5.395 50 30 HKEAMO C=CCOc1ccc([C@H](Nc2cccc(C)[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000015015847 569004347 /nfs/dbraw/zinc/00/43/47/569004347.db2.gz HPTLRUKQQUWNQV-DEOSSOPVSA-N 1 1 411.505 5.719 50 30 HKEAMO C=CCOc1ccc([C@@H](Nc2cccc(C)[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000015015848 569004376 /nfs/dbraw/zinc/00/43/76/569004376.db2.gz HPTLRUKQQUWNQV-XMMPIXPASA-N 1 1 411.505 5.719 50 30 HKEAMO C=CCOc1cccc([C@H](Nc2cccc(C)[nH+]2)c2ccc3ccc(C)nc3c2O)c1 ZINC000015016687 569004360 /nfs/dbraw/zinc/00/43/60/569004360.db2.gz FJGCIPBPZJRWFH-DEOSSOPVSA-N 1 1 411.505 5.719 50 30 HKEAMO C=CCOc1cccc([C@@H](Nc2cccc(C)[nH+]2)c2ccc3ccc(C)nc3c2O)c1 ZINC000015016688 569004593 /nfs/dbraw/zinc/00/45/93/569004593.db2.gz FJGCIPBPZJRWFH-XMMPIXPASA-N 1 1 411.505 5.719 50 30 HKEAMO CC1(C)C(=S)N(c2ccccc2Cl)/C(=N/C2CCCCC2)[C@@H]1[NH+]1CCCC1 ZINC000015861651 569015597 /nfs/dbraw/zinc/01/55/97/569015597.db2.gz CGPYFGYTDFAORD-YVTHNELYSA-N 1 1 404.023 5.709 50 30 HKEAMO CC1(C)C(=S)N(c2ccc(C#N)cc2)/C(=N/c2ccc(Cl)cc2)[C@@H]1[NH+]1CCCC1 ZINC000015861661 569015609 /nfs/dbraw/zinc/01/56/09/569015609.db2.gz FHFQYKSISPFQTO-YXQVCNHYSA-N 1 1 422.985 5.580 50 30 HKEAMO CC1(C)C(=S)N(c2ccc(C#N)cc2)/C(=N/c2ccc(Cl)cc2)[C@H]1[NH+]1CCCC1 ZINC000015861662 569015626 /nfs/dbraw/zinc/01/56/26/569015626.db2.gz FHFQYKSISPFQTO-KZLURRSOSA-N 1 1 422.985 5.580 50 30 HKEAMO CC1(C)C(=S)N(c2ccccc2Cl)/C(=N/C2CCCCC2)[C@@H]1[NH+]1CCCCC1 ZINC000015861671 569015599 /nfs/dbraw/zinc/01/55/99/569015599.db2.gz PVIZOORUYNXBFB-MEQARESCSA-N 1 1 418.050 6.099 50 30 HKEAMO Cc1noc(-c2ccc(Cl)cc2)c1C(=O)ONC(=[NH2+])c1ccc(C(C)(C)C)cc1 ZINC000015924118 558762151 /nfs/dbraw/zinc/76/21/51/558762151.db2.gz BAWIKNJTMONHPS-UHFFFAOYSA-N 1 1 411.889 5.078 50 30 HKEAMO C=C(C)C[C@@H]1C=CC[C@@H](CC(=C)C)[N@@H+]1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000016134186 558773403 /nfs/dbraw/zinc/77/34/03/558773403.db2.gz DGSKIQFMHNWEFR-SOUVJXGZSA-N 1 1 403.382 5.112 50 30 HKEAMO C=C(C)C[C@@H]1C=CC[C@H](CC(=C)C)[N@@H+]1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000016134187 558773432 /nfs/dbraw/zinc/77/34/32/558773432.db2.gz DGSKIQFMHNWEFR-RRFJBIMHSA-N 1 1 403.382 5.112 50 30 HKEAMO CCCCSc1ccc(/N=C2/c3ccccc3N(C[N@@H+]3CCC[C@@H](C)C3)C2=O)cc1 ZINC000016639413 569061273 /nfs/dbraw/zinc/06/12/73/569061273.db2.gz GHIXGCLUBUAZSH-WJHCFOETSA-N 1 1 421.610 5.736 50 30 HKEAMO CCCCSc1ccc(/N=C2/c3ccccc3N(C[N@H+]3CCC[C@@H](C)C3)C2=O)cc1 ZINC000016639413 569061274 /nfs/dbraw/zinc/06/12/74/569061274.db2.gz GHIXGCLUBUAZSH-WJHCFOETSA-N 1 1 421.610 5.736 50 30 HKEAMO CCCCSc1ccc(/N=C2/c3ccccc3N(C[N@@H+]3CCC[C@H](C)C3)C2=O)cc1 ZINC000016639415 569061307 /nfs/dbraw/zinc/06/13/07/569061307.db2.gz GHIXGCLUBUAZSH-BOKVAXDPSA-N 1 1 421.610 5.736 50 30 HKEAMO CCCCSc1ccc(/N=C2/c3ccccc3N(C[N@H+]3CCC[C@H](C)C3)C2=O)cc1 ZINC000016639415 569061308 /nfs/dbraw/zinc/06/13/08/569061308.db2.gz GHIXGCLUBUAZSH-BOKVAXDPSA-N 1 1 421.610 5.736 50 30 HKEAMO N#Cc1c(N)nc2c(c1-c1ccc(Cl)cc1Cl)C[N@H+](Cc1ccccc1)CC2 ZINC000018241842 560785331 /nfs/dbraw/zinc/78/53/31/560785331.db2.gz AJSJGVXKTDXNMB-UHFFFAOYSA-N 1 1 409.320 5.068 50 30 HKEAMO N#Cc1c(N)nc2c(c1-c1ccc(Cl)cc1Cl)C[N@@H+](Cc1ccccc1)CC2 ZINC000018241842 560785332 /nfs/dbraw/zinc/78/53/32/560785332.db2.gz AJSJGVXKTDXNMB-UHFFFAOYSA-N 1 1 409.320 5.068 50 30 HKEAMO C[N@H+]1CCc2nc(SCc3ccc(Cl)cc3)c(C#N)c(-c3cccs3)c2C1 ZINC000019597392 569425057 /nfs/dbraw/zinc/42/50/57/569425057.db2.gz DARZRPCNHBRTOT-UHFFFAOYSA-N 1 1 411.983 5.615 50 30 HKEAMO CC(C)(C)c1cc(/C=N/N2CC[NH+](Cc3ccccc3)CC2)cc(C(C)(C)C)c1O ZINC000019771508 558279930 /nfs/dbraw/zinc/27/99/30/558279930.db2.gz VIOOPISOHRCVKI-OVVQPSECSA-N 1 1 407.602 5.139 50 30 HKEAMO Cc1ccc(C[NH+]2CCN(/N=C/c3cccc(OCc4ccccc4)c3)CC2)c(C)c1 ZINC000019791124 524456411 /nfs/dbraw/zinc/45/64/11/524456411.db2.gz JOMPLBCMTNCZMV-TURZUDJPSA-N 1 1 413.565 5.034 50 30 HKEAMO Oc1ccc2ccccc2c1/C=N/N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019805794 558285845 /nfs/dbraw/zinc/28/58/45/558285845.db2.gz ZABLZJLPMUPVTG-XHLNEMQHSA-N 1 1 421.544 5.287 50 30 HKEAMO C/C(=N/N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000019805809 558285825 /nfs/dbraw/zinc/28/58/25/558285825.db2.gz ZVDXIMYFGWGRMY-OOAXWGSJSA-N 1 1 403.957 5.471 50 30 HKEAMO CC[NH+](CC)c1ccc(Nc2nc(SC)nc(-c3ccc(Cl)cc3)c2C#N)cc1 ZINC000019820556 569430732 /nfs/dbraw/zinc/43/07/32/569430732.db2.gz GVJLQSSXRUDHLR-UHFFFAOYSA-N 1 1 423.973 5.980 50 30 HKEAMO CC[NH+](CC)c1ccc(Nc2nc(SC)nc(-c3ccc(C)cc3)c2C#N)cc1 ZINC000019820681 569430770 /nfs/dbraw/zinc/43/07/70/569430770.db2.gz CIIUXNXZWYJMRL-UHFFFAOYSA-N 1 1 403.555 5.635 50 30 HKEAMO CCn1c2ccccc2c2cc(/C=N/N3CC[NH+](Cc4ccc(C)cc4)CC3)ccc21 ZINC000019833934 558292313 /nfs/dbraw/zinc/29/23/13/558292313.db2.gz FJBNRFIPYBFRNY-TURZUDJPSA-N 1 1 410.565 5.275 50 30 HKEAMO Fc1cccc(Cl)c1/C=N/N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019848782 558295098 /nfs/dbraw/zinc/29/50/98/558295098.db2.gz DKYRTLQDJYXKDL-OVVQPSECSA-N 1 1 407.920 5.220 50 30 HKEAMO Cc1ccc(C[NH+]2CCN(/N=C/c3c4ccccc4cc4ccccc43)CC2)c(C)c1 ZINC000019850391 558295277 /nfs/dbraw/zinc/29/52/77/558295277.db2.gz ZKNBWFMWALNMPJ-VUTHCHCSSA-N 1 1 407.561 5.762 50 30 HKEAMO C/C(=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccccc1Cl ZINC000019861277 558298071 /nfs/dbraw/zinc/29/80/71/558298071.db2.gz GGCBMLNDDRSMJS-OVVQPSECSA-N 1 1 401.941 5.452 50 30 HKEAMO C[N@H+]1CCc2nc(SCc3ccccc3Cl)c(C#N)c(-c3cccs3)c2C1 ZINC000019902749 558305548 /nfs/dbraw/zinc/30/55/48/558305548.db2.gz KYGMPTJPHYKBFN-UHFFFAOYSA-N 1 1 411.983 5.615 50 30 HKEAMO C/C(=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1cccc2ccccc21 ZINC000020057991 558328978 /nfs/dbraw/zinc/32/89/78/558328978.db2.gz NTKDZWKZEORWQK-MWAVMZGNSA-N 1 1 417.556 5.951 50 30 HKEAMO Clc1ccc(/C=N/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1Cl ZINC000020064881 558330295 /nfs/dbraw/zinc/33/02/95/558330295.db2.gz KPWXZWWCKVBZRZ-OVVQPSECSA-N 1 1 424.375 5.735 50 30 HKEAMO Cc1ccc(C[NH+]2CCN(/N=C/c3ccc(OCc4ccccc4)cc3)CC2)c(C)c1 ZINC000020189291 558344288 /nfs/dbraw/zinc/34/42/88/558344288.db2.gz SIEITZPEILOUPK-TURZUDJPSA-N 1 1 413.565 5.034 50 30 HKEAMO C[N@H+]1CCc2nc(SC/C=C/c3ccccc3)c(C#N)c(-c3cccs3)c2C1 ZINC000020230571 568595183 /nfs/dbraw/zinc/59/51/83/568595183.db2.gz AFQBEHMUSAOLJJ-WEVVVXLNSA-N 1 1 403.576 5.475 50 30 HKEAMO O=C1/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2N1C[NH+]1CCCCCC1 ZINC000020530773 558384289 /nfs/dbraw/zinc/38/42/89/558384289.db2.gz SBGDSUJTRVZRLH-QOMWVZHYSA-N 1 1 401.432 5.006 50 30 HKEAMO C[N@H+]1CCc2nc(SC/C=C/c3ccccc3)c(C#N)c(-c3ccsc3)c2C1 ZINC000020813589 558416556 /nfs/dbraw/zinc/41/65/56/558416556.db2.gz VZMXCPCRVUZALG-VMPITWQZSA-N 1 1 403.576 5.475 50 30 HKEAMO OC(C#CC[NH+](Cc1ccccc1)Cc1ccccc1)(c1ccccc1)c1ccccc1 ZINC000020842324 527504045 /nfs/dbraw/zinc/50/40/45/527504045.db2.gz FBUNMTKYPFYKAM-UHFFFAOYSA-N 1 1 417.552 5.628 50 30 HKEAMO CCOc1cccc(/C=N/c2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)c1O ZINC000022612075 521317605 /nfs/dbraw/zinc/31/76/05/521317605.db2.gz FYQQKZCNQPJUEF-VULFUBBASA-N 1 1 417.534 5.033 50 30 HKEAMO CCOc1cccc(/C=N/c2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)c1O ZINC000022612075 521317614 /nfs/dbraw/zinc/31/76/14/521317614.db2.gz FYQQKZCNQPJUEF-VULFUBBASA-N 1 1 417.534 5.033 50 30 HKEAMO CSc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[N@@H+](Cc1ccccc1)C2 ZINC000022808503 557828646 /nfs/dbraw/zinc/82/86/46/557828646.db2.gz GYFZEUWURAVAFQ-UHFFFAOYSA-N 1 1 419.575 5.152 50 30 HKEAMO CSc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[N@H+](Cc1ccccc1)C2 ZINC000022808503 557828649 /nfs/dbraw/zinc/82/86/49/557828649.db2.gz GYFZEUWURAVAFQ-UHFFFAOYSA-N 1 1 419.575 5.152 50 30 HKEAMO N#Cc1c(NC(=O)c2cc3ccccc3o2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000022905017 557852221 /nfs/dbraw/zinc/85/22/21/557852221.db2.gz DIIWFRSTFDYOIL-UHFFFAOYSA-N 1 1 413.502 5.177 50 30 HKEAMO N#Cc1c(NC(=O)c2cc3ccccc3o2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000022905017 557852222 /nfs/dbraw/zinc/85/22/22/557852222.db2.gz DIIWFRSTFDYOIL-UHFFFAOYSA-N 1 1 413.502 5.177 50 30 HKEAMO CCC(CC)c1nc(C#N)c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)o1 ZINC000024148102 559273881 /nfs/dbraw/zinc/27/38/81/559273881.db2.gz RKUIRRWFMOSFJL-UHFFFAOYSA-N 1 1 414.553 5.361 50 30 HKEAMO N#Cc1nc(-c2cccs2)oc1NC[C@H](c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000027562646 569373285 /nfs/dbraw/zinc/37/32/85/569373285.db2.gz JQHRXYPMPSRNJY-GOSISDBHSA-N 1 1 412.946 5.567 50 30 HKEAMO N#Cc1nc(-c2cccs2)oc1NC[C@@H](c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000027562649 569373344 /nfs/dbraw/zinc/37/33/44/569373344.db2.gz JQHRXYPMPSRNJY-SFHVURJKSA-N 1 1 412.946 5.567 50 30 HKEAMO C[NH+](C)[C@@H](CNc1oc(-c2ccc(Cl)cc2)nc1C#N)c1ccccc1Cl ZINC000027991163 568775879 /nfs/dbraw/zinc/77/58/79/568775879.db2.gz MICDALOUKFQJOL-SFHVURJKSA-N 1 1 401.297 5.235 50 30 HKEAMO C[NH+](C)[C@H](CNc1oc(-c2ccc(Cl)cc2)nc1C#N)c1ccccc1Cl ZINC000027991168 568775835 /nfs/dbraw/zinc/77/58/35/568775835.db2.gz MICDALOUKFQJOL-GOSISDBHSA-N 1 1 401.297 5.235 50 30 HKEAMO CSc1ccccc1NC(=O)C[N@H+](C)Cc1ccc(-c2ccccc2C#N)cc1 ZINC000031040343 526168078 /nfs/dbraw/zinc/16/80/78/526168078.db2.gz IYYOSZIJRYBTCI-UHFFFAOYSA-N 1 1 401.535 5.018 50 30 HKEAMO CSc1ccccc1NC(=O)C[N@@H+](C)Cc1ccc(-c2ccccc2C#N)cc1 ZINC000031040343 526168088 /nfs/dbraw/zinc/16/80/88/526168088.db2.gz IYYOSZIJRYBTCI-UHFFFAOYSA-N 1 1 401.535 5.018 50 30 HKEAMO Cc1ccccc1[NH+]=C(NCCc1c[nH]c2ccccc12)NC(=O)CC1CCCC1 ZINC000032943137 525041552 /nfs/dbraw/zinc/04/15/52/525041552.db2.gz UFBMFCFDSQWWOU-UHFFFAOYSA-N 1 1 402.542 5.833 50 30 HKEAMO CCCCC(=O)NC(Nc1ccc(OCC)cc1)=[NH+]CCc1c[nH]c2ccccc12 ZINC000032943182 519886895 /nfs/dbraw/zinc/88/68/95/519886895.db2.gz UYWLUXWTIQWPMM-UHFFFAOYSA-N 1 1 406.530 5.533 50 30 HKEAMO CCCCCCCCCCCCCCCCCC/[NH+]=C/c1ccc(OC)c(OC)c1 ZINC000033354894 519992633 /nfs/dbraw/zinc/99/26/33/519992633.db2.gz HNYZYMDJMVNFIH-ZZIIXHQDSA-N 1 1 417.678 8.384 50 30 HKEAMO COc1c2c(cc3c1[C@@H](CC(/C=C/C(C)(C)CC=C(C)C)=N/O)[N@@H+](C)CC3)OCO2 ZINC000034871335 521885581 /nfs/dbraw/zinc/88/55/81/521885581.db2.gz CQQAESOLIQHLRS-ZAKZVVJWSA-N 1 1 414.546 5.112 50 30 biogenic HKEAMO N#Cc1cccc(C[N@H+](Cc2cccn2Cc2ccc(F)cc2)C2CCCCC2)c1 ZINC000035840996 569062285 /nfs/dbraw/zinc/06/22/85/569062285.db2.gz XOKDXWISTWAXLE-UHFFFAOYSA-N 1 1 401.529 5.882 50 30 HKEAMO N#Cc1cccc(C[N@@H+](Cc2cccn2Cc2ccccc2F)CC2CCCCC2)c1 ZINC000035841061 569062342 /nfs/dbraw/zinc/06/23/42/569062342.db2.gz IEYWQDVIJNUPBL-UHFFFAOYSA-N 1 1 415.556 6.130 50 30 HKEAMO Cc1ccc(Cn2cccc2C[N@H+](Cc2cccc(C#N)c2)CC2CCCCC2)cc1 ZINC000035841085 569062391 /nfs/dbraw/zinc/06/23/91/569062391.db2.gz KVQBVAUCBSAXDH-UHFFFAOYSA-N 1 1 411.593 6.299 50 30 HKEAMO COc1cccc(Cn2cccc2C[N@@H+](Cc2cccc(C#N)c2)[C@H](C)C(C)C)c1 ZINC000035841135 569062357 /nfs/dbraw/zinc/06/23/57/569062357.db2.gz KINDAQQKXDTXIX-OAQYLSRUSA-N 1 1 401.554 5.463 50 30 HKEAMO COc1cccc(Cn2cccc2C[N@@H+](Cc2cccc(C#N)c2)[C@@H](C)C(C)C)c1 ZINC000035841137 569062288 /nfs/dbraw/zinc/06/22/88/569062288.db2.gz KINDAQQKXDTXIX-NRFANRHFSA-N 1 1 401.554 5.463 50 30 HKEAMO C=CC[N@H+](Cc1cccn1Cc1cccc(C(F)(F)F)c1)Cc1cccc(OC)c1 ZINC000035841231 518788644 /nfs/dbraw/zinc/78/86/44/518788644.db2.gz DUUABOFLUJBCPD-UHFFFAOYSA-N 1 1 414.471 5.752 50 30 HKEAMO C=CC[N@@H+](Cc1cccn1Cc1cccc(C(F)(F)F)c1)Cc1cccc(OC)c1 ZINC000035841231 518788650 /nfs/dbraw/zinc/78/86/50/518788650.db2.gz DUUABOFLUJBCPD-UHFFFAOYSA-N 1 1 414.471 5.752 50 30 HKEAMO C=CC[N@@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1cccc(C(F)(F)F)c1 ZINC000035843753 518787785 /nfs/dbraw/zinc/78/77/85/518787785.db2.gz VZPKNFARVUOAJH-UHFFFAOYSA-N 1 1 402.435 5.883 50 30 HKEAMO C=CC[N@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1cccc(C(F)(F)F)c1 ZINC000035843753 518787791 /nfs/dbraw/zinc/78/77/91/518787791.db2.gz VZPKNFARVUOAJH-UHFFFAOYSA-N 1 1 402.435 5.883 50 30 HKEAMO COc1c2c(cc3c1[C@H](CC(/C=C/C(C)(C)CC=C(C)C)=N/O)[N@@H+](C)CC3)OCO2 ZINC000036032934 521887854 /nfs/dbraw/zinc/88/78/54/521887854.db2.gz CQQAESOLIQHLRS-MTYCGSIFSA-N 1 1 414.546 5.112 50 30 biogenic HKEAMO C=CCC(O)(CC=C)c1ccc(C[N@@H+](Cc2ccc(OC)c(OC)c2)CC(C)C)o1 ZINC000036150661 518688303 /nfs/dbraw/zinc/68/83/03/518688303.db2.gz JBKJEDGEGSLOGN-UHFFFAOYSA-N 1 1 413.558 5.295 50 30 HKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](CCCOC)Cc2ccc(C)s2)o1 ZINC000036154595 518695665 /nfs/dbraw/zinc/69/56/65/518695665.db2.gz DJITXKAFLWTJHI-UHFFFAOYSA-N 1 1 417.615 5.808 50 30 HKEAMO C=CCC(O)(CC=C)c1ccc(C[N@@H+](Cc2ccccc2)Cc2ccc(C)cc2)o1 ZINC000036157121 518688397 /nfs/dbraw/zinc/68/83/97/518688397.db2.gz WILBESAYUCWMJK-UHFFFAOYSA-N 1 1 401.550 6.130 50 30 HKEAMO C=C(C)C(O)(C(=C)C)c1ccc(C[N@@H+](Cc2ccccc2)Cc2ccc(C)cc2)o1 ZINC000036157123 518587358 /nfs/dbraw/zinc/58/73/58/518587358.db2.gz WTXVPHBSXUNBOL-UHFFFAOYSA-N 1 1 401.550 6.130 50 30 HKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccc(C)cc2)C[C@@H]2CCCO2)o1 ZINC000036157200 518698842 /nfs/dbraw/zinc/69/88/42/518698842.db2.gz FWZFMPTUIXSMRA-DEOSSOPVSA-N 1 1 423.597 5.889 50 30 HKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccc(C)cc2)C[C@H]2CCCO2)o1 ZINC000036157204 518698452 /nfs/dbraw/zinc/69/84/52/518698452.db2.gz FWZFMPTUIXSMRA-XMMPIXPASA-N 1 1 423.597 5.889 50 30 HKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccccc2)C[C@@H]2CCCO2)o1 ZINC000036157303 518698354 /nfs/dbraw/zinc/69/83/54/518698354.db2.gz WPVJFYFMNOSBTK-QHCPKHFHSA-N 1 1 409.570 5.581 50 30 HKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccccc2)C[C@H]2CCCO2)o1 ZINC000036157307 518697304 /nfs/dbraw/zinc/69/73/04/518697304.db2.gz WPVJFYFMNOSBTK-HSZRJFAPSA-N 1 1 409.570 5.581 50 30 HKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccccc2OC)[C@H](C)CC)o1 ZINC000036167803 518698870 /nfs/dbraw/zinc/69/88/70/518698870.db2.gz GKBAIEKIPLIHPO-OAQYLSRUSA-N 1 1 411.586 6.209 50 30 HKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccccc2OC)[C@@H](C)CC)o1 ZINC000036167805 518698587 /nfs/dbraw/zinc/69/85/87/518698587.db2.gz GKBAIEKIPLIHPO-NRFANRHFSA-N 1 1 411.586 6.209 50 30 HKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccccc2OC)CC(C)C)o1 ZINC000036167824 518697332 /nfs/dbraw/zinc/69/73/32/518697332.db2.gz USRNQMHAGJTJTA-UHFFFAOYSA-N 1 1 411.586 6.066 50 30 HKEAMO C=CCC(O)(CC=C)c1ccc(C[N@@H+](Cc2cccc(OC)c2OC)CC(C)C)o1 ZINC000036202331 518687353 /nfs/dbraw/zinc/68/73/53/518687353.db2.gz XOAPRUIJJIUGBS-UHFFFAOYSA-N 1 1 413.558 5.295 50 30 HKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccsc2)C[C@@H]2CCCO2)o1 ZINC000036202749 518698601 /nfs/dbraw/zinc/69/86/01/518698601.db2.gz DOQYWYSSOPUGLT-NRFANRHFSA-N 1 1 415.599 5.642 50 30 HKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccsc2)C[C@@H]2CCCO2)o1 ZINC000036202749 518698609 /nfs/dbraw/zinc/69/86/09/518698609.db2.gz DOQYWYSSOPUGLT-NRFANRHFSA-N 1 1 415.599 5.642 50 30 HKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccsc2)C[C@H]2CCCO2)o1 ZINC000036202752 518698218 /nfs/dbraw/zinc/69/82/18/518698218.db2.gz DOQYWYSSOPUGLT-OAQYLSRUSA-N 1 1 415.599 5.642 50 30 HKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccsc2)C[C@H]2CCCO2)o1 ZINC000036202752 518698225 /nfs/dbraw/zinc/69/82/25/518698225.db2.gz DOQYWYSSOPUGLT-OAQYLSRUSA-N 1 1 415.599 5.642 50 30 HKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](CCCOC)Cc2ccsc2)o1 ZINC000036202905 518695994 /nfs/dbraw/zinc/69/59/94/518695994.db2.gz QYNJFMWZEAPIHD-UHFFFAOYSA-N 1 1 403.588 5.500 50 30 HKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccccc2C)C[C@@H]2CCCO2)o1 ZINC000036203237 518698010 /nfs/dbraw/zinc/69/80/10/518698010.db2.gz KIKHYYASSFLFQS-DEOSSOPVSA-N 1 1 423.597 5.889 50 30 HKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccccc2C)C[C@H]2CCCO2)o1 ZINC000036203242 518698184 /nfs/dbraw/zinc/69/81/84/518698184.db2.gz KIKHYYASSFLFQS-XMMPIXPASA-N 1 1 423.597 5.889 50 30 HKEAMO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](CCCOC)Cc2cccc(C)c2)o1 ZINC000036203477 518697229 /nfs/dbraw/zinc/69/72/29/518697229.db2.gz KGRWDDXQOBWUEY-UHFFFAOYSA-N 1 1 411.586 5.747 50 30 HKEAMO C=C(C)C(O)(C(=C)C)c1ccc(C[N@@H+](Cc2cc(OC)cc(OC)c2)CC(C)C)o1 ZINC000036203673 518587868 /nfs/dbraw/zinc/58/78/68/518587868.db2.gz DTFSJLPIYVZJPY-UHFFFAOYSA-N 1 1 413.558 5.295 50 30 HKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C(C)C ZINC000036301573 518716856 /nfs/dbraw/zinc/71/68/56/518716856.db2.gz AZTXOUSOCHGNAS-JOCHJYFZSA-N 1 1 419.569 5.417 50 30 HKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C(C)C ZINC000036301576 518725607 /nfs/dbraw/zinc/72/56/07/518725607.db2.gz AZTXOUSOCHGNAS-QFIPXVFZSA-N 1 1 419.569 5.417 50 30 HKEAMO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)C(C)C ZINC000036301601 518715092 /nfs/dbraw/zinc/71/50/92/518715092.db2.gz HQMPYLWQOJPZRP-HSZRJFAPSA-N 1 1 419.569 5.511 50 30 HKEAMO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)C(C)C ZINC000036301604 518725480 /nfs/dbraw/zinc/72/54/80/518725480.db2.gz HQMPYLWQOJPZRP-QHCPKHFHSA-N 1 1 419.569 5.511 50 30 HKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036308256 518713845 /nfs/dbraw/zinc/71/38/45/518713845.db2.gz UPLPGOPESZQFBX-JOCHJYFZSA-N 1 1 419.569 5.419 50 30 HKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036308260 518724226 /nfs/dbraw/zinc/72/42/26/518724226.db2.gz UPLPGOPESZQFBX-QFIPXVFZSA-N 1 1 419.569 5.419 50 30 HKEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036308538 518712879 /nfs/dbraw/zinc/71/28/79/518712879.db2.gz GYVRRIPACITFNK-HSZRJFAPSA-N 1 1 419.569 5.512 50 30 HKEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036308541 518723434 /nfs/dbraw/zinc/72/34/34/518723434.db2.gz GYVRRIPACITFNK-QHCPKHFHSA-N 1 1 419.569 5.512 50 30 HKEAMO C=C[C@@](C)(O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036308825 519298646 /nfs/dbraw/zinc/29/86/46/519298646.db2.gz USACOGDHYIGBCO-RUZDIDTESA-N 1 1 423.532 5.168 50 30 HKEAMO C=C[C@](C)(O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036308827 519305045 /nfs/dbraw/zinc/30/50/45/519305045.db2.gz USACOGDHYIGBCO-VWLOTQADSA-N 1 1 423.532 5.168 50 30 HKEAMO C=C[C@@](C)(O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036308833 519297573 /nfs/dbraw/zinc/29/75/73/519297573.db2.gz OBDOPLYVHPZVKN-RUZDIDTESA-N 1 1 423.532 5.168 50 30 HKEAMO C=C[C@](C)(O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036308835 519304469 /nfs/dbraw/zinc/30/44/69/519304469.db2.gz OBDOPLYVHPZVKN-VWLOTQADSA-N 1 1 423.532 5.168 50 30 HKEAMO C=C[C@@](C)(O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)CC(C)C ZINC000036308852 519297480 /nfs/dbraw/zinc/29/74/80/519297480.db2.gz ONEQDCFSQHJZMG-AREMUKBSSA-N 1 1 419.569 5.274 50 30 HKEAMO C=C[C@](C)(O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)CC(C)C ZINC000036308854 519303797 /nfs/dbraw/zinc/30/37/97/519303797.db2.gz ONEQDCFSQHJZMG-SANMLTNESA-N 1 1 419.569 5.274 50 30 HKEAMO C=C[C@@](C)(O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346107 519298710 /nfs/dbraw/zinc/29/87/10/519298710.db2.gz GCHBSYNXLCCIIS-AREMUKBSSA-N 1 1 419.569 5.430 50 30 HKEAMO C=C[C@](C)(O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346108 519305168 /nfs/dbraw/zinc/30/51/68/519305168.db2.gz GCHBSYNXLCCIIS-SANMLTNESA-N 1 1 419.569 5.430 50 30 HKEAMO C[NH+](C)/C=C/c1c(C#N)c2nc3c(c(-c4ccccc4)c2n1-c1ccccc1)CCC3 ZINC000049590242 568453078 /nfs/dbraw/zinc/45/30/78/568453078.db2.gz RYMSLPLCDUAPMB-WUKNDPDISA-N 1 1 404.517 5.585 50 30 HKEAMO CC(C)(C)[N@@H+](CC#C[C@@](O)(c1ccccc1)c1cccc(F)c1)Cc1ccccc1 ZINC000055496477 518700133 /nfs/dbraw/zinc/70/01/33/518700133.db2.gz HMKKAPZFFFZAIN-HHHXNRCGSA-N 1 1 401.525 5.366 50 30 HKEAMO CC(C)(C)[N@@H+](CC#C[C@](O)(c1ccccc1)c1cccc(F)c1)Cc1ccccc1 ZINC000055496479 518700237 /nfs/dbraw/zinc/70/02/37/518700237.db2.gz HMKKAPZFFFZAIN-MHZLTWQESA-N 1 1 401.525 5.366 50 30 HKEAMO C[C@@H]1CCc2c(C#N)c(NC(=O)C[NH2+]C(c3ccccc3)c3ccccc3)sc2C1 ZINC000058131715 568890072 /nfs/dbraw/zinc/89/00/72/568890072.db2.gz UFSKRERQSSKIFU-QGZVFWFLSA-N 1 1 415.562 5.062 50 30 HKEAMO C[C@H]1CCc2c(C#N)c(NC(=O)C[NH2+]C(c3ccccc3)c3ccccc3)sc2C1 ZINC000058131725 568889939 /nfs/dbraw/zinc/88/99/39/568889939.db2.gz UFSKRERQSSKIFU-KRWDZBQOSA-N 1 1 415.562 5.062 50 30 HKEAMO CCc1ccc([C@H]([NH2+]CC(=O)Nc2sc3c(c2C#N)CCC3)c2cccs2)cc1 ZINC000058176614 568896047 /nfs/dbraw/zinc/89/60/47/568896047.db2.gz PQZKNXIRCQQJJN-QFIPXVFZSA-N 1 1 421.591 5.050 50 30 HKEAMO CCc1ccc([C@@H]([NH2+]CC(=O)Nc2sc3c(c2C#N)CCC3)c2cccs2)cc1 ZINC000058176615 568896101 /nfs/dbraw/zinc/89/61/01/568896101.db2.gz PQZKNXIRCQQJJN-JOCHJYFZSA-N 1 1 421.591 5.050 50 30 HKEAMO CC(C)[N@@H+](CC#C[C@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000061991224 560568392 /nfs/dbraw/zinc/56/83/92/560568392.db2.gz LTKDFKKKYXDIAU-MAARLIENSA-N 1 1 417.593 5.998 50 30 biogenic HKEAMO CCC1([C@@](O)(C#CC[N@@H+](Cc2ccccc2)C(C)(C)C)c2ccccc2)CCCC1 ZINC000067194104 568942179 /nfs/dbraw/zinc/94/21/79/568942179.db2.gz VWMPSXHEPCTYSO-MUUNZHRXSA-N 1 1 403.610 6.149 50 30 HKEAMO CCC1([C@](O)(C#CC[N@@H+](Cc2ccccc2)C(C)(C)C)c2ccccc2)CCCC1 ZINC000067194105 568942098 /nfs/dbraw/zinc/94/20/98/568942098.db2.gz VWMPSXHEPCTYSO-NDEPHWFRSA-N 1 1 403.610 6.149 50 30 HKEAMO CCCCCCCCCCCCCCCC1=[NH+]CC[C@H]2c3cc(OC)ccc3N[C@H]12 ZINC000070665483 569413211 /nfs/dbraw/zinc/41/32/11/569413211.db2.gz GXCLTLUTGZEMKG-HOFKKMOUSA-N 1 1 412.662 7.899 50 30 biogenic HKEAMO CCCCCCCCCCCCCCCC1=[NH+]CC[C@@H]2c3cc(OC)ccc3N[C@H]12 ZINC000070665485 569413190 /nfs/dbraw/zinc/41/31/90/569413190.db2.gz GXCLTLUTGZEMKG-KCWPFWIISA-N 1 1 412.662 7.899 50 30 biogenic HKEAMO CCCCCCCCCCCCCCCC1=[NH+]CC[C@H]2c3cc(OC)ccc3N[C@@H]12 ZINC000070665487 569413157 /nfs/dbraw/zinc/41/31/57/569413157.db2.gz GXCLTLUTGZEMKG-WNCULLNHSA-N 1 1 412.662 7.899 50 30 biogenic HKEAMO CCCCCCCCCCCCCCCC1=[NH+]CC[C@@H]2c3cc(OC)ccc3N[C@@H]12 ZINC000070665488 569413203 /nfs/dbraw/zinc/41/32/03/569413203.db2.gz GXCLTLUTGZEMKG-YIXXDRMTSA-N 1 1 412.662 7.899 50 30 biogenic HKEAMO CCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000070671689 569413181 /nfs/dbraw/zinc/41/31/81/569413181.db2.gz YLWCISRZRCPRIT-LOSJGSFVSA-N 1 1 407.683 7.275 50 30 biogenic HKEAMO CCCC[N@@H+](C)Cc1[nH]c2ccccc2c1CC(C#N)(c1ccccc1)c1ccccc1 ZINC000071769194 558910866 /nfs/dbraw/zinc/91/08/66/558910866.db2.gz VZYOPIIIZNBGQN-UHFFFAOYSA-N 1 1 421.588 6.452 50 30 HKEAMO Cc1[nH+]c(NCc2ccccc2)nc(N)c1C#CC(C)(C)c1ccc(C(F)(F)F)cc1 ZINC000085388625 568984203 /nfs/dbraw/zinc/98/42/03/568984203.db2.gz INYHVRGAFCQOQC-UHFFFAOYSA-N 1 1 424.470 5.327 50 30 HKEAMO Cc1ccc2c(c1)[C@H]1C[N@@H+](C)CC[C@@H]1N2C(=S)Nc1ccc(Cl)cc1Cl ZINC000095545401 568636096 /nfs/dbraw/zinc/63/60/96/568636096.db2.gz SECHNLXDFGYFOW-BEFAXECRSA-N 1 1 406.382 5.527 50 30 HKEAMO C/C(=N\N=C(/[NH+]=C/N(C)C)SCc1ccc(Cl)cc1Cl)c1ccc(C)nc1 ZINC000095747895 559088462 /nfs/dbraw/zinc/08/84/62/559088462.db2.gz CHIBMZQCLVZJKL-UMXYJSEHSA-N 1 1 422.385 5.300 50 30 HKEAMO CCOc1ccc(C2=CC[N@@H+](Cc3cn(CCC#N)nc3-c3ccccc3)CC2)cc1 ZINC000096003284 568681906 /nfs/dbraw/zinc/68/19/06/568681906.db2.gz JAUQJXJHMKWTAJ-UHFFFAOYSA-N 1 1 412.537 5.152 50 30 HKEAMO O[C@](C#CC[NH+](Cc1ccccc1)Cc1ccccc1)(c1ccccc1)C1CCCC1 ZINC000096194491 568704025 /nfs/dbraw/zinc/70/40/25/568704025.db2.gz PXODUACRISTCKU-GDLZYMKVSA-N 1 1 409.573 5.770 50 30 HKEAMO O[C@@](C#CC[NH+](Cc1ccccc1)Cc1ccccc1)(c1ccccc1)C1CCCC1 ZINC000096194492 568704127 /nfs/dbraw/zinc/70/41/27/568704127.db2.gz PXODUACRISTCKU-LJAQVGFWSA-N 1 1 409.573 5.770 50 30 HKEAMO C[N@@H+]1CCc2c(C#N)c(/N=C/c3ccc(-c4ccccc4C(F)(F)F)o3)sc2C1 ZINC000096247369 568709938 /nfs/dbraw/zinc/70/99/38/568709938.db2.gz QMHKKPRFMFVDDR-KBKYJPHKSA-N 1 1 415.440 5.637 50 30 HKEAMO C[N@H+]1CCc2c(C#N)c(/N=C/c3ccc(-c4ccccc4C(F)(F)F)o3)sc2C1 ZINC000096247369 568709940 /nfs/dbraw/zinc/70/99/40/568709940.db2.gz QMHKKPRFMFVDDR-KBKYJPHKSA-N 1 1 415.440 5.637 50 30 HKEAMO Cc1ccc(Cn2cccc2C[N@H+](Cc2ccccc2C#N)CC2CCCCC2)cc1 ZINC000096299916 568723264 /nfs/dbraw/zinc/72/32/64/568723264.db2.gz USUIVIBAPAAHGC-UHFFFAOYSA-N 1 1 411.593 6.299 50 30 HKEAMO C[NH+](C)C=CC(=CC(=O)C(F)(F)F)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000100255893 523967921 /nfs/dbraw/zinc/96/79/21/523967921.db2.gz PFIUSUSKFZQGEE-GJIPYRLRSA-N 1 1 420.275 5.227 50 30 HKEAMO CCOc1ccc(N[NH+]=C2C=CC(=O)C(C=NNc3ccc([N+](=O)[O-])cc3)=C2)cc1 ZINC000100450828 559135505 /nfs/dbraw/zinc/13/55/05/559135505.db2.gz SNUXMOSHSNHEEG-BTRCZGFISA-N 1 1 405.414 5.561 50 30 HKEAMO CCCCCCCCOc1cc2c(cc1OCCCCCCCC)C(=[NH2+])NC2=N ZINC000100651763 559137407 /nfs/dbraw/zinc/13/74/07/559137407.db2.gz BSEHMIIRKOOGMD-UHFFFAOYSA-N 1 1 401.595 6.419 50 30 HKEAMO CCCCCCCCCOCn1c2ccccc2n(CC[NH+]2CCCCC2)c1=N ZINC000100721382 559259990 /nfs/dbraw/zinc/25/99/90/559259990.db2.gz ZLYHPXMHVZINIQ-UHFFFAOYSA-N 1 1 400.611 5.133 50 30 HKEAMO CCCCCCCCCCOCn1c2ccccc2n(CC[NH+](CC)CC)c1=N ZINC000100722197 559260035 /nfs/dbraw/zinc/26/00/35/559260035.db2.gz NXYVHEWZQHPSCX-UHFFFAOYSA-N 1 1 402.627 5.379 50 30 HKEAMO CC1(C)C(=O)N(c2ccccc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1[NH+]1CCCCC1 ZINC000102221725 560809050 /nfs/dbraw/zinc/80/90/50/560809050.db2.gz HJISULFNASDQCZ-SXHXIUBKSA-N 1 1 419.613 5.281 50 30 HKEAMO CCCCCCCCCCCCCCCCCC/[NH+]=C\c1c(O)ccc2ccccc21 ZINC000102774356 559152791 /nfs/dbraw/zinc/15/27/91/559152791.db2.gz JAYIUYNQPAYHPU-JVCXMKTPSA-N 1 1 423.685 9.226 50 30 HKEAMO CCCCCCCCCC(=O)NC1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccc2c(c1)OCO2 ZINC000102998262 560836239 /nfs/dbraw/zinc/83/62/39/560836239.db2.gz QYFDPEKQHIUONN-FRIKZZABSA-N 1 1 414.590 5.168 50 30 HKEAMO C=CCc1cccc(/C=[NH+]\CCCCCCCCCCCCCCCCCC)c1O ZINC000103946164 560845136 /nfs/dbraw/zinc/84/51/36/560845136.db2.gz CCHAZUUOXACWRM-GNVQSUKOSA-N 1 1 413.690 8.801 50 30 HKEAMO Cc1ccc(C[NH+]2CCN(N=Cc3ccc(OCc4ccccc4)cc3)CC2)c(C)c1 ZINC000245238523 571219568 /nfs/dbraw/zinc/21/95/68/571219568.db2.gz SIEITZPEILOUPK-UHFFFAOYSA-N 1 1 413.565 5.034 50 30 HKEAMO CC(C)(C)c1cc(C=NN2CC[NH+](Cc3ccccc3)CC2)cc(C(C)(C)C)c1O ZINC000245238594 569370386 /nfs/dbraw/zinc/37/03/86/569370386.db2.gz VIOOPISOHRCVKI-UHFFFAOYSA-N 1 1 407.602 5.139 50 30 HKEAMO Cc1ccc(C[NH+]2CCN(N=Cc3cccc(OCc4ccccc4)c3)CC2)c(C)c1 ZINC000252320661 569371948 /nfs/dbraw/zinc/37/19/48/569371948.db2.gz JOMPLBCMTNCZMV-UHFFFAOYSA-N 1 1 413.565 5.034 50 30 HKEAMO CCc1ccc(O)c(N=CC2=CC(=[NH+]Nc3cccc(Br)c3)C=CC2=O)c1 ZINC000252607660 569297669 /nfs/dbraw/zinc/29/76/69/569297669.db2.gz HDONNSKTZIXDNM-UHFFFAOYSA-N 1 1 424.298 6.589 50 30 HKEAMO [O-]c1ccc(N=C/C=C/c2ccc(Cl)cc2Cl)cc1-c1nc2ccccc2o1 ZINC000252642536 569318788 /nfs/dbraw/zinc/31/87/88/569318788.db2.gz ZNBUUOWBPBUOOA-BLHKWVJFSA-N 1 1 409.272 6.923 50 30 HKEAMO [O-]c1ccc(N=C/C=C\c2ccc(Cl)cc2Cl)cc1-c1nc2ccccc2o1 ZINC000252642537 569318812 /nfs/dbraw/zinc/31/88/12/569318812.db2.gz ZNBUUOWBPBUOOA-OHKTVLNTSA-N 1 1 409.272 6.923 50 30 HKEAMO CC(=NN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000252643505 569318957 /nfs/dbraw/zinc/31/89/57/569318957.db2.gz ZVDXIMYFGWGRMY-UHFFFAOYSA-N 1 1 403.957 5.471 50 30 HKEAMO CC(C)[N@@H+](CC#C[C@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000252694526 569320184 /nfs/dbraw/zinc/32/01/84/569320184.db2.gz LTKDFKKKYXDIAU-DKRHUIDYSA-N 1 1 417.593 5.998 50 30 biogenic HKEAMO CC(C)[N@@H+](CC#C[C@]1(C)CC[C@@H]2[C@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000252694527 569320166 /nfs/dbraw/zinc/32/01/66/569320166.db2.gz LTKDFKKKYXDIAU-OROMBRFGSA-N 1 1 417.593 5.998 50 30 biogenic HKEAMO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCC[NH+](CCCC)CCCC)[C@@H]3C[C@@H]12 ZINC000253487020 569381727 /nfs/dbraw/zinc/38/17/27/569381727.db2.gz CURRYBTXBNEGJH-AOYLRGCGSA-N 1 1 418.666 5.183 50 30 HKEAMO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCC[NH+](CCCC)CCCC)[C@H]3C[C@@H]12 ZINC000253487021 569381736 /nfs/dbraw/zinc/38/17/36/569381736.db2.gz CURRYBTXBNEGJH-WFMHDFSVSA-N 1 1 418.666 5.183 50 30 HKEAMO Cc1[nH+]ccn1CCCNC(=O)c1oc2ccccc2c1CSc1ccccc1F ZINC000328589597 569414799 /nfs/dbraw/zinc/41/47/99/569414799.db2.gz XRMJRYHFPKRHLV-UHFFFAOYSA-N 1 1 423.513 5.764 50 30 HKEAMO CC1=CC[N@@H+](CCNC(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)CC1 ZINC000328591397 569415031 /nfs/dbraw/zinc/41/50/31/569415031.db2.gz CAIZXWBQGQBEDB-UHFFFAOYSA-N 1 1 408.329 5.190 50 30 HKEAMO Cc1csc(SCc2c3ccccc3oc2C(=O)NCC[N@H+]2CC=CCC2)n1 ZINC000328591402 569414995 /nfs/dbraw/zinc/41/49/95/569414995.db2.gz FJALHTJQLNQOOX-UHFFFAOYSA-N 1 1 413.568 5.057 50 30 HKEAMO Cc1csc(SCc2c3ccccc3oc2C(=O)NCC[N@@H+]2CC=CCC2)n1 ZINC000328591402 569414997 /nfs/dbraw/zinc/41/49/97/569414997.db2.gz FJALHTJQLNQOOX-UHFFFAOYSA-N 1 1 413.568 5.057 50 30 HKEAMO CC(/C=C1/SC[C@@](O)(c2ccccc2)N1c1ccccc1)=[NH+]c1ccc(C)cc1 ZINC000334157267 569385104 /nfs/dbraw/zinc/38/51/04/569385104.db2.gz IEBIIHJNKUTDNK-KSMKOVOTSA-N 1 1 400.547 6.028 50 30 HKEAMO CC(/C=C1\SC[C@](O)(c2ccccc2)N1c1ccccc1)=[NH+]c1ccc(C)cc1 ZINC000334157269 569385148 /nfs/dbraw/zinc/38/51/48/569385148.db2.gz IEBIIHJNKUTDNK-UGFUJNMESA-N 1 1 400.547 6.028 50 30 HKEAMO CC(/C=C1\SC[C@@](O)(c2ccccc2)N1c1ccccc1)=[NH+]c1ccc(C)cc1 ZINC000334157270 569385125 /nfs/dbraw/zinc/38/51/25/569385125.db2.gz IEBIIHJNKUTDNK-ZEVZWAINSA-N 1 1 400.547 6.028 50 30 HKEAMO CC(/C=C1\SC[C@@](O)(c2ccccc2)N1c1ccccc1)=[NH+]c1ccc(Cl)cc1 ZINC000334157283 569385097 /nfs/dbraw/zinc/38/50/97/569385097.db2.gz XURRGUZBFQVIBB-LNYSJBLASA-N 1 1 420.965 6.373 50 30 HKEAMO CC(/C=C1/SC[C@](O)(c2ccccc2)N1c1ccccc1)=[NH+]c1ccc(Cl)cc1 ZINC000334157284 569385141 /nfs/dbraw/zinc/38/51/41/569385141.db2.gz XURRGUZBFQVIBB-OAYYZINKSA-N 1 1 420.965 6.373 50 30 HKEAMO CC(/C=C1/SC[C@@](O)(c2ccccc2)N1c1ccccc1)=[NH+]c1ccc(Cl)cc1 ZINC000334157285 569385106 /nfs/dbraw/zinc/38/51/06/569385106.db2.gz XURRGUZBFQVIBB-VIBVHATJSA-N 1 1 420.965 6.373 50 30 HKEAMO CC(/C=C1\SC[C@](O)(c2ccccc2)N1c1ccccc1)=[NH+]c1ccc(Cl)cc1 ZINC000334157286 569385119 /nfs/dbraw/zinc/38/51/19/569385119.db2.gz XURRGUZBFQVIBB-WACQXBGDSA-N 1 1 420.965 6.373 50 30 HKEAMO COc1ccc([NH+]=C(C)/C=C2\SC[C@@](O)(c3ccccc3)N2c2ccccc2)cc1 ZINC000334157287 569385094 /nfs/dbraw/zinc/38/50/94/569385094.db2.gz XXOJYMHVEGAQKM-HJQGOJTOSA-N 1 1 416.546 5.728 50 30 HKEAMO COc1ccc([NH+]=C(C)/C=C2\SC[C@](O)(c3ccccc3)N2c2ccccc2)cc1 ZINC000334157288 524448031 /nfs/dbraw/zinc/44/80/31/524448031.db2.gz XXOJYMHVEGAQKM-HUASCCQZSA-N 1 1 416.546 5.728 50 30 HKEAMO COc1ccc([NH+]=C(C)/C=C2/SC[C@](O)(c3ccccc3)N2c2ccccc2)cc1 ZINC000334157289 524448062 /nfs/dbraw/zinc/44/80/62/524448062.db2.gz XXOJYMHVEGAQKM-PSCOCAFQSA-N 1 1 416.546 5.728 50 30 HKEAMO COc1ccc([NH+]=C(C)/C=C2/SC[C@@](O)(c3ccccc3)N2c2ccccc2)cc1 ZINC000334157290 569385138 /nfs/dbraw/zinc/38/51/38/569385138.db2.gz XXOJYMHVEGAQKM-QGEWEOHUSA-N 1 1 416.546 5.728 50 30 HKEAMO