smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCC[NH+](C)C)c(C)c1 ZINC000004337039 556404436 /nfs/dbraw/zinc/40/44/36/556404436.db2.gz MXHZHBIHXSDVMH-MRXNPFEDSA-N 1 0 426.539 -0.247 50 0 IBAARO Cc1cc(C)c(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCC[NH+](C)C)c(C)c1 ZINC000004337042 556404559 /nfs/dbraw/zinc/40/45/59/556404559.db2.gz MXHZHBIHXSDVMH-INIZCTEOSA-N 1 0 426.539 -0.247 50 0 IBAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(C)cc1 ZINC000004337392 556404468 /nfs/dbraw/zinc/40/44/68/556404468.db2.gz VOMPHDQAMKZQBX-QGZVFWFLSA-N 1 0 426.539 -0.084 50 0 IBAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(C)cc1 ZINC000004337396 556404573 /nfs/dbraw/zinc/40/45/73/556404573.db2.gz VOMPHDQAMKZQBX-KRWDZBQOSA-N 1 0 426.539 -0.084 50 0 IBAARO Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCC[NH+](C)C)c1 ZINC000004357586 556409382 /nfs/dbraw/zinc/40/93/82/556409382.db2.gz QXNFMYLCCSRSTJ-QGZVFWFLSA-N 1 0 426.539 -0.165 50 0 IBAARO Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCC[NH+](C)C)c1 ZINC000004357589 556409412 /nfs/dbraw/zinc/40/94/12/556409412.db2.gz QXNFMYLCCSRSTJ-KRWDZBQOSA-N 1 0 426.539 -0.165 50 0 IBAARO Cn1c2nc(N3CC[NH2+]CC3)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000004641215 556004941 /nfs/dbraw/zinc/00/49/41/556004941.db2.gz CSTODHRMIWIWEP-AWEZNQCLSA-N 1 0 448.911 -0.063 50 0 IBAARO COc1ccc(OC[C@@H](O)Cn2c(NCC[NH+](C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000005220446 556037770 /nfs/dbraw/zinc/03/77/70/556037770.db2.gz XMLXKYSUFNEEHG-AWEZNQCLSA-N 1 0 446.508 -0.144 50 0 biogenic IBAARO COc1ccc(OC[C@H](O)Cn2c(NCC[NH+](C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000005220456 556037793 /nfs/dbraw/zinc/03/77/93/556037793.db2.gz XMLXKYSUFNEEHG-CQSZACIVSA-N 1 0 446.508 -0.144 50 0 biogenic IBAARO COc1ccc(OC[C@@H](O)Cn2c(N3CC[NH2+]CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000005358288 556047883 /nfs/dbraw/zinc/04/78/83/556047883.db2.gz YIBUPRRKJZEUHB-AWEZNQCLSA-N 1 0 444.492 -0.708 50 0 IBAARO COc1ccc(OC[C@H](O)Cn2c(N3CC[NH2+]CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000005358298 556047915 /nfs/dbraw/zinc/04/79/15/556047915.db2.gz YIBUPRRKJZEUHB-CQSZACIVSA-N 1 0 444.492 -0.708 50 0 IBAARO Cc1ccccc1OC[C@H](O)Cn1c(N2CC[NH2+]CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005360282 556047901 /nfs/dbraw/zinc/04/79/01/556047901.db2.gz ZJNXYHGVGAVRPG-OAHLLOKOSA-N 1 0 428.493 -0.408 50 0 IBAARO Cc1ccccc1OC[C@@H](O)Cn1c(N2CC[NH2+]CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005360287 556047820 /nfs/dbraw/zinc/04/78/20/556047820.db2.gz ZJNXYHGVGAVRPG-HNNXBMFYSA-N 1 0 428.493 -0.408 50 0 IBAARO Cn1c2nc(N3CC[NH2+]CC3)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000005360294 556047953 /nfs/dbraw/zinc/04/79/53/556047953.db2.gz CSTODHRMIWIWEP-CQSZACIVSA-N 1 0 448.911 -0.063 50 0 IBAARO CCc1ccc(OC[C@H](O)Cn2c(N3CC[NH2+]CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005360311 556047861 /nfs/dbraw/zinc/04/78/61/556047861.db2.gz MJYAZWAHYKQKGD-OAHLLOKOSA-N 1 0 428.493 -0.165 50 0 IBAARO CCc1ccc(OC[C@@H](O)Cn2c(N3CC[NH2+]CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005360316 556047937 /nfs/dbraw/zinc/04/79/37/556047937.db2.gz MJYAZWAHYKQKGD-HNNXBMFYSA-N 1 0 428.493 -0.165 50 0 IBAARO COc1ccc(OC[C@@H](O)Cn2c(N3CC[NH2+]CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000006444838 556087924 /nfs/dbraw/zinc/08/79/24/556087924.db2.gz LRUXRWIHRNWCMG-ZDUSSCGKSA-N 1 0 430.465 -0.719 50 0 IBAARO COc1ccc(OC[C@H](O)Cn2c(N3CC[NH2+]CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000006444840 556088015 /nfs/dbraw/zinc/08/80/15/556088015.db2.gz LRUXRWIHRNWCMG-CYBMUJFWSA-N 1 0 430.465 -0.719 50 0 IBAARO CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)NCC[NH+]3CCCC3)C2)CC1 ZINC000008812162 569476578 /nfs/dbraw/zinc/47/65/78/569476578.db2.gz GLUQZEHGOVFBQA-QGZVFWFLSA-N 1 0 445.586 -0.071 50 0 IBAARO CNS(=O)(=O)c1cn(CC(=O)NCC[NH+]2CCCCCC2)cc1S(=O)(=O)NC ZINC000009225065 556258958 /nfs/dbraw/zinc/25/89/58/556258958.db2.gz JEBRPPDBPPPCCY-UHFFFAOYSA-N 1 0 435.572 -0.704 50 0 IBAARO Cc1cccc(OC[C@H](O)Cn2c(N3CC[NH2+]CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000009291112 569519832 /nfs/dbraw/zinc/51/98/32/569519832.db2.gz ORNANMLDALUHMR-OAHLLOKOSA-N 1 0 428.493 -0.408 50 0 IBAARO Cc1cccc(OC[C@@H](O)Cn2c(N3CC[NH2+]CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000009291113 569519811 /nfs/dbraw/zinc/51/98/11/569519811.db2.gz ORNANMLDALUHMR-HNNXBMFYSA-N 1 0 428.493 -0.408 50 0 IBAARO COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCC[NH+](C)C)cc1 ZINC000009576430 569548060 /nfs/dbraw/zinc/54/80/60/569548060.db2.gz UHPGRNFJJHUJCB-MRXNPFEDSA-N 1 0 428.511 -0.774 50 0 IBAARO COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCC[NH+](C)C)cc1 ZINC000009576431 569548045 /nfs/dbraw/zinc/54/80/45/569548045.db2.gz UHPGRNFJJHUJCB-INIZCTEOSA-N 1 0 428.511 -0.774 50 0 IBAARO COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCC[NH+](C)C)cc1C ZINC000009577424 568884135 /nfs/dbraw/zinc/88/41/35/568884135.db2.gz YZPZYMKYXIBZLP-QGZVFWFLSA-N 1 0 442.538 -0.465 50 0 IBAARO COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCC[NH+](C)C)cc1C ZINC000009577427 569548179 /nfs/dbraw/zinc/54/81/79/569548179.db2.gz YZPZYMKYXIBZLP-KRWDZBQOSA-N 1 0 442.538 -0.465 50 0 IBAARO Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@@H]1CNC(=O)C(=O)NCC[NH+](C)C ZINC000009577650 569548200 /nfs/dbraw/zinc/54/82/00/569548200.db2.gz MPGSRHNHOQBFCF-MRXNPFEDSA-N 1 0 430.502 -0.335 50 0 IBAARO Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@H]1CNC(=O)C(=O)NCC[NH+](C)C ZINC000009577652 569548222 /nfs/dbraw/zinc/54/82/22/569548222.db2.gz MPGSRHNHOQBFCF-INIZCTEOSA-N 1 0 430.502 -0.335 50 0 IBAARO C[NH+](C)CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000009577684 569548229 /nfs/dbraw/zinc/54/82/29/569548229.db2.gz RVCLIEQYVQUMBX-OAHLLOKOSA-N 1 0 432.930 -0.129 50 0 IBAARO C[NH+](C)CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000009577685 569548242 /nfs/dbraw/zinc/54/82/42/569548242.db2.gz RVCLIEQYVQUMBX-HNNXBMFYSA-N 1 0 432.930 -0.129 50 0 IBAARO Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCC[NH+](C)C)ccc1F ZINC000009577834 569548256 /nfs/dbraw/zinc/54/82/56/569548256.db2.gz CVIRJDUBVAGPHN-MRXNPFEDSA-N 1 0 430.502 -0.335 50 0 IBAARO Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCC[NH+](C)C)ccc1F ZINC000009577836 569548253 /nfs/dbraw/zinc/54/82/53/569548253.db2.gz CVIRJDUBVAGPHN-INIZCTEOSA-N 1 0 430.502 -0.335 50 0 IBAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000009600194 569551434 /nfs/dbraw/zinc/55/14/34/569551434.db2.gz JUEGGKXSVBGOLX-MRXNPFEDSA-N 1 0 430.502 -0.253 50 0 IBAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000009600195 569551416 /nfs/dbraw/zinc/55/14/16/569551416.db2.gz JUEGGKXSVBGOLX-INIZCTEOSA-N 1 0 430.502 -0.253 50 0 IBAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(OC)cc1 ZINC000009600226 569551455 /nfs/dbraw/zinc/55/14/55/569551455.db2.gz NYBGHPDASRFDKH-QGZVFWFLSA-N 1 0 442.538 -0.384 50 0 IBAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(OC)cc1 ZINC000009600227 569551422 /nfs/dbraw/zinc/55/14/22/569551422.db2.gz NYBGHPDASRFDKH-KRWDZBQOSA-N 1 0 442.538 -0.384 50 0 IBAARO COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCC[NH+](C)C)cc1 ZINC000009600238 569551461 /nfs/dbraw/zinc/55/14/61/569551461.db2.gz OWFNYAVTVMBXMC-MRXNPFEDSA-N 1 0 428.511 -0.774 50 0 IBAARO COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCC[NH+](C)C)cc1 ZINC000009600239 569551484 /nfs/dbraw/zinc/55/14/84/569551484.db2.gz OWFNYAVTVMBXMC-INIZCTEOSA-N 1 0 428.511 -0.774 50 0 IBAARO C[NH+](C)CCCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F ZINC000009600421 562973964 /nfs/dbraw/zinc/97/39/64/562973964.db2.gz MKLCIDJGRDUTBY-HNNXBMFYSA-N 1 0 434.465 -0.504 50 0 IBAARO C[NH+](C)CCCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F ZINC000009600422 562973938 /nfs/dbraw/zinc/97/39/38/562973938.db2.gz MKLCIDJGRDUTBY-OAHLLOKOSA-N 1 0 434.465 -0.504 50 0 IBAARO COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCC[NH+](C)C)cc1C ZINC000009600467 562973966 /nfs/dbraw/zinc/97/39/66/562973966.db2.gz TZBRTTVWMRKRJX-QGZVFWFLSA-N 1 0 442.538 -0.465 50 0 IBAARO COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCC[NH+](C)C)cc1C ZINC000009600468 562973911 /nfs/dbraw/zinc/97/39/11/562973911.db2.gz TZBRTTVWMRKRJX-KRWDZBQOSA-N 1 0 442.538 -0.465 50 0 IBAARO C[NH+](C)CCCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000009600497 569551508 /nfs/dbraw/zinc/55/15/08/569551508.db2.gz XOPLUMICERZJPK-OAHLLOKOSA-N 1 0 432.930 -0.129 50 0 IBAARO C[NH+](C)CCCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000009600498 569551475 /nfs/dbraw/zinc/55/14/75/569551475.db2.gz XOPLUMICERZJPK-HNNXBMFYSA-N 1 0 432.930 -0.129 50 0 IBAARO CCc1cccc(OC[C@H](O)Cn2c(N3CC[NH2+]CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000010274021 569580286 /nfs/dbraw/zinc/58/02/86/569580286.db2.gz ADHSRAUPOFTTSK-MRXNPFEDSA-N 1 0 442.520 -0.154 50 0 IBAARO CCc1cccc(OC[C@@H](O)Cn2c(N3CC[NH2+]CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000010274022 569580297 /nfs/dbraw/zinc/58/02/97/569580297.db2.gz ADHSRAUPOFTTSK-INIZCTEOSA-N 1 0 442.520 -0.154 50 0 IBAARO CCc1cccc(OC[C@H](O)Cn2c(N3CC[NH2+]CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000010274030 569580365 /nfs/dbraw/zinc/58/03/65/569580365.db2.gz AWLQUOLMXYFWSO-OAHLLOKOSA-N 1 0 428.493 -0.165 50 0 IBAARO CCc1cccc(OC[C@@H](O)Cn2c(N3CC[NH2+]CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000010274032 569580337 /nfs/dbraw/zinc/58/03/37/569580337.db2.gz AWLQUOLMXYFWSO-HNNXBMFYSA-N 1 0 428.493 -0.165 50 0 IBAARO Cn1c2nc(N3CC[NH2+]CC3)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000010274111 569580357 /nfs/dbraw/zinc/58/03/57/569580357.db2.gz ZVLZAWSHOSBHRS-ZDUSSCGKSA-N 1 0 434.884 -0.074 50 0 IBAARO Cn1c2nc(N3CC[NH2+]CC3)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000010274112 569580328 /nfs/dbraw/zinc/58/03/28/569580328.db2.gz ZVLZAWSHOSBHRS-CYBMUJFWSA-N 1 0 434.884 -0.074 50 0 IBAARO Cc1ccc(OC[C@H](O)Cn2c(N3CC[NH2+]CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1C ZINC000010385034 569154572 /nfs/dbraw/zinc/15/45/72/569154572.db2.gz XPOLPEGHIVZHAU-MRXNPFEDSA-N 1 0 442.520 -0.100 50 0 IBAARO Cc1ccc(OC[C@@H](O)Cn2c(N3CC[NH2+]CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1C ZINC000010385038 569154586 /nfs/dbraw/zinc/15/45/86/569154586.db2.gz XPOLPEGHIVZHAU-INIZCTEOSA-N 1 0 442.520 -0.100 50 0 IBAARO Cn1c(C[NH+]2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc(=O)n(C)c1=O ZINC000010905815 557086987 /nfs/dbraw/zinc/08/69/87/557086987.db2.gz XAYHRAGEADZYIM-UHFFFAOYSA-N 1 0 435.506 -0.418 50 0 IBAARO C[NH+](C)CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F ZINC000012140249 521774638 /nfs/dbraw/zinc/77/46/38/521774638.db2.gz NTZTWXPODWOIIZ-HNNXBMFYSA-N 1 0 434.465 -0.504 50 0 IBAARO C[NH+](C)CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F ZINC000012140250 521774019 /nfs/dbraw/zinc/77/40/19/521774019.db2.gz NTZTWXPODWOIIZ-OAHLLOKOSA-N 1 0 434.465 -0.504 50 0 IBAARO NC(=O)CC[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccc(F)cc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 ZINC000015971606 556570099 /nfs/dbraw/zinc/57/00/99/556570099.db2.gz BIYMMXIFOVIEKQ-YZSUMWKZSA-N 1 0 430.436 -0.009 50 0 IBAARO Cn1c2nc(N3CC[NH2+]CC3)n(C[C@@H](O)COc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000016839399 569162976 /nfs/dbraw/zinc/16/29/76/569162976.db2.gz CWXOIKPOEJIVGJ-CYBMUJFWSA-N 1 0 448.911 -0.063 50 0 IBAARO Cn1c2nc(N3CC[NH2+]CC3)n(C[C@H](O)COc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000016839401 569163030 /nfs/dbraw/zinc/16/30/30/569163030.db2.gz CWXOIKPOEJIVGJ-ZDUSSCGKSA-N 1 0 448.911 -0.063 50 0 IBAARO COc1ccccc1N1CC[NH+](C[C@@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000019925080 556944546 /nfs/dbraw/zinc/94/45/46/556944546.db2.gz YEHDTTUOCGKLBC-OAHLLOKOSA-N 1 0 428.493 -0.375 50 0 IBAARO COc1ccccc1N1CC[NH+](C[C@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000019925082 556944515 /nfs/dbraw/zinc/94/45/15/556944515.db2.gz YEHDTTUOCGKLBC-HNNXBMFYSA-N 1 0 428.493 -0.375 50 0 IBAARO O=c1[nH]cnc2c1nc(N1CC[NH+](Cc3ccccc3)CC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000019926700 557498798 /nfs/dbraw/zinc/49/87/98/557498798.db2.gz WAHZEOJIQHNDJX-WVSUBDOOSA-N 1 0 442.476 -0.947 50 0 IBAARO COC(=O)Cn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000020326400 557008132 /nfs/dbraw/zinc/00/81/32/557008132.db2.gz MZSXPZMPSRBHMI-UHFFFAOYSA-N 1 0 440.504 -0.076 50 0 IBAARO CNS(=O)(=O)c1cn(CC(=O)N2CC[NH+](C3CCCC3)CC2)cc1S(=O)(=O)NC ZINC000020565472 522314168 /nfs/dbraw/zinc/31/41/68/522314168.db2.gz UIVAXCVOEZQSMF-UHFFFAOYSA-N 1 0 447.583 -0.609 50 0 IBAARO NC(=O)CC[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccc(F)cc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 ZINC000020567765 526876033 /nfs/dbraw/zinc/87/60/33/526876033.db2.gz BIYMMXIFOVIEKQ-ONBJRVCNSA-N 1 0 430.436 -0.009 50 0 IBAARO CC[NH+]1CCN(CCNC(=O)C2=C(C)C(=O)OC23CCN(S(=O)(=O)CC)CC3)CC1 ZINC000020581838 521682269 /nfs/dbraw/zinc/68/22/69/521682269.db2.gz KTMXGZZQCDKRIJ-UHFFFAOYSA-N 1 0 442.582 -0.202 50 0 biogenic IBAARO CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NCC[NH+]3CCCC3)C2)CC1 ZINC000020687079 520955574 /nfs/dbraw/zinc/95/55/74/520955574.db2.gz GLUQZEHGOVFBQA-KRWDZBQOSA-N 1 0 445.586 -0.071 50 0 IBAARO CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCCN1CC[NH+](C)CC1 ZINC000021887749 521663443 /nfs/dbraw/zinc/66/34/43/521663443.db2.gz BXQYFHOXMDPMIK-UHFFFAOYSA-N 1 0 442.582 -0.202 50 0 biogenic IBAARO CCOC(=O)Cn1c(=O)c2c(nc3n2cc(C)n3CCC[NH+]2CCOCC2)n(C)c1=O ZINC000022535325 520914682 /nfs/dbraw/zinc/91/46/82/520914682.db2.gz SZNQREIDTQULDC-UHFFFAOYSA-N 1 0 432.481 -0.257 50 0 IBAARO COC(=O)Cn1c(=O)c2c(nc3n(CCC[NH+]4CCOCC4)c(C)c(C)n32)n(C)c1=O ZINC000022615601 523390323 /nfs/dbraw/zinc/39/03/23/523390323.db2.gz FKXFYBVKTBQSQY-UHFFFAOYSA-N 1 0 432.481 -0.338 50 0 IBAARO COc1ccc([C@H](CNC(=O)C(=O)NCCN2CCOCC2)N2CC[NH+](C)CC2)cc1 ZINC000022795240 525354704 /nfs/dbraw/zinc/35/47/04/525354704.db2.gz JJYWRTFCPNCKRF-FQEVSTJZSA-N 1 0 433.553 -0.452 50 0 IBAARO COc1ccc([C@@H](CNC(=O)C(=O)NCCN2CCOCC2)N2CC[NH+](C)CC2)cc1 ZINC000022795247 525180718 /nfs/dbraw/zinc/18/07/18/525180718.db2.gz JJYWRTFCPNCKRF-HXUWFJFHSA-N 1 0 433.553 -0.452 50 0 IBAARO C[NH+]1CCN([C@@H](CNC(=O)C(=O)NCCN2CCOCC2)c2ccc3c(c2)OCO3)CC1 ZINC000022851250 523917114 /nfs/dbraw/zinc/91/71/14/523917114.db2.gz HWLTYRZQDZPAOQ-SFHVURJKSA-N 1 0 447.536 -0.732 50 0 IBAARO C[NH+]1CCN([C@H](CNC(=O)C(=O)NCCN2CCOCC2)c2ccc3c(c2)OCO3)CC1 ZINC000022851252 523920593 /nfs/dbraw/zinc/92/05/93/523920593.db2.gz HWLTYRZQDZPAOQ-GOSISDBHSA-N 1 0 447.536 -0.732 50 0 IBAARO CCOC(=O)CN1CC[NH2+]CCN(CC(=O)OCC)CCN(CC(=O)OCC)CC1 ZINC000022872536 520779230 /nfs/dbraw/zinc/77/92/30/520779230.db2.gz BPEUICGMDOXPJJ-UHFFFAOYSA-N 1 0 430.546 -0.815 50 0 IBAARO O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000022914644 526770168 /nfs/dbraw/zinc/77/01/68/526770168.db2.gz DXMQAVXVVWWCGK-OAQYLSRUSA-N 1 0 429.565 -0.147 50 0 IBAARO O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000022914650 526769256 /nfs/dbraw/zinc/76/92/56/526769256.db2.gz DXMQAVXVVWWCGK-NRFANRHFSA-N 1 0 429.565 -0.147 50 0 IBAARO Cn1c2nc(CN3CC[NH+](Cc4ccccc4)CC3)n(CC(N)=O)c2c(=O)n(C)c1=O ZINC000022923822 557047772 /nfs/dbraw/zinc/04/77/72/557047772.db2.gz GLEJATPQXMPFQC-UHFFFAOYSA-N 1 0 425.493 -0.763 50 0 IBAARO Cn1c2ncn(CCCC(=O)N3CCN(CC[NH+]4CCCC4)CC3)c2c(=O)n(C)c1=O ZINC000022924476 557048211 /nfs/dbraw/zinc/04/82/11/557048211.db2.gz GLGVXIQMGIIQRV-UHFFFAOYSA-N 1 0 431.541 -0.546 50 0 IBAARO COCCOC(=O)c1c(C)c(C(N)=O)sc1NC(=O)C[NH2+]CCN1CCOCC1 ZINC000023248264 557133709 /nfs/dbraw/zinc/13/37/09/557133709.db2.gz HPDICGKDZWYIHH-UHFFFAOYSA-N 1 0 428.511 -0.181 50 0 IBAARO COc1cc(CN2CC[NH+](CCC(N)=O)CC2)ccc1OC[C@@H](O)CN1CCOCC1 ZINC000023359136 1071289882 /nfs/dbraw/zinc/28/98/82/1071289882.db2.gz MLCMRWBYKGDSPQ-IBGZPJMESA-N 1 0 436.553 -0.240 50 0 IBAARO COc1cc(CN2CC[NH+](CCC(N)=O)CC2)ccc1OC[C@H](O)CN1CCOCC1 ZINC000023359139 1071289752 /nfs/dbraw/zinc/28/97/52/1071289752.db2.gz MLCMRWBYKGDSPQ-LJQANCHMSA-N 1 0 436.553 -0.240 50 0 IBAARO Cc1noc(C)c1S(=O)(=O)N1CCN(CN2C(=O)NC3(CC[NH+](C)CC3)C2=O)CC1 ZINC000023702452 557107959 /nfs/dbraw/zinc/10/79/59/557107959.db2.gz QESUHNGOLMMACH-UHFFFAOYSA-N 1 0 440.526 -0.429 50 0 IBAARO CC(C)C[C@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000032116816 568895955 /nfs/dbraw/zinc/89/59/55/568895955.db2.gz XMQSOOJRRVEHRO-IKGGRYGDSA-N 1 0 434.541 -0.080 50 0 biogenic IBAARO COCCNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(C)(=O)=O)c1 ZINC000033033154 556713782 /nfs/dbraw/zinc/71/37/82/556713782.db2.gz QKNNLTMAKMUYFR-UHFFFAOYSA-N 1 0 427.527 -0.698 50 0 IBAARO CCn1c(=O)cc(C(=O)NCCCN2CC[NH+](C)CC2)c2c(=O)n(CC)c(=O)n(C)c21 ZINC000035422347 523104526 /nfs/dbraw/zinc/10/45/26/523104526.db2.gz PDLSDDYVFOKIAK-UHFFFAOYSA-N 1 0 432.525 -0.731 50 0 IBAARO CCn1c(=O)cc(C(=O)NCCCN2CC[NH+](CC)CC2)c2c(=O)n(CC)c(=O)n(C)c21 ZINC000035422349 521680996 /nfs/dbraw/zinc/68/09/96/521680996.db2.gz TZQADMWOJXDSIX-UHFFFAOYSA-N 1 0 446.552 -0.341 50 0 IBAARO CCCn1c(=O)cc(C(=O)NCCN2CC[NH+](C)CC2)c2c(=O)n(CCC)c(=O)n(C)c21 ZINC000035422409 521616156 /nfs/dbraw/zinc/61/61/56/521616156.db2.gz CEOXKODAVKVSJB-UHFFFAOYSA-N 1 0 446.552 -0.341 50 0 IBAARO CCOCCCN(C(=O)c1cc(=O)n(C)c2c1c(=O)n(C)c(=O)n2C)C1CC[NH+](C)CC1 ZINC000035422510 521704248 /nfs/dbraw/zinc/70/42/48/521704248.db2.gz GDCRLDGKDWDIQB-UHFFFAOYSA-N 1 0 447.536 -0.101 50 0 IBAARO C[NH+]1CCN(CCNC(=O)Cn2c3cccnc3n(Cc3ccccc3)c(=O)c2=O)CC1 ZINC000035450173 523902144 /nfs/dbraw/zinc/90/21/44/523902144.db2.gz GOTSMZNYVNBECL-UHFFFAOYSA-N 1 0 436.516 -0.030 50 0 IBAARO Cn1c2c(ccn2CC(=O)N2CCC(C(N)=O)([NH+]3CCCCC3)CC2)c(=O)n(C)c1=O ZINC000035457295 527092229 /nfs/dbraw/zinc/09/22/29/527092229.db2.gz HLLCOHFOXQAYPQ-UHFFFAOYSA-N 1 0 430.509 -0.629 50 0 IBAARO Cn1c(=O)c(-c2noc(C(=O)NCC[NH+]3CCCC3)n2)nn(-c2ccc(F)cc2)c1=O ZINC000035481720 527022288 /nfs/dbraw/zinc/02/22/88/527022288.db2.gz ZHECURSWPPALBC-UHFFFAOYSA-N 1 0 429.412 -0.054 50 0 IBAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1 ZINC000040058724 569484677 /nfs/dbraw/zinc/48/46/77/569484677.db2.gz VWIPUKORJWYYCX-QGZVFWFLSA-N 1 0 438.550 -0.106 50 0 IBAARO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1 ZINC000040058727 569484646 /nfs/dbraw/zinc/48/46/46/569484646.db2.gz VWIPUKORJWYYCX-KRWDZBQOSA-N 1 0 438.550 -0.106 50 0 IBAARO Cn1cc(S(=O)(=O)N2CCC(C(=O)NCCC[NH+]3CCCC3)CC2)c(=O)n(C)c1=O ZINC000048288537 557053906 /nfs/dbraw/zinc/05/39/06/557053906.db2.gz SPRNOPRCSAISHN-UHFFFAOYSA-N 1 0 441.554 -0.913 50 0 IBAARO Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)N1CCC([N@@H+]2CCC[C@@H]2C(N)=O)CC1 ZINC000058370705 556783783 /nfs/dbraw/zinc/78/37/83/556783783.db2.gz LGRLVVZFDSYILI-SWLSCSKDSA-N 1 0 427.527 -0.101 50 0 IBAARO Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)N1CCC([N@@H+]2CCC[C@H]2C(N)=O)CC1 ZINC000058370707 556783692 /nfs/dbraw/zinc/78/36/92/556783692.db2.gz LGRLVVZFDSYILI-WFASDCNBSA-N 1 0 427.527 -0.101 50 0 IBAARO CC(C)C[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000061991208 556766846 /nfs/dbraw/zinc/76/68/46/556766846.db2.gz XMQSOOJRRVEHRO-BRWVUGGUSA-N 1 0 434.541 -0.080 50 0 biogenic IBAARO CC(C)C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000061996990 556767090 /nfs/dbraw/zinc/76/70/90/556767090.db2.gz XMQSOOJRRVEHRO-YESZJQIVSA-N 1 0 434.541 -0.080 50 0 biogenic IBAARO CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CC[C@H](C[NH+]3CCOCC3)C2)c1 ZINC000078947051 569320301 /nfs/dbraw/zinc/32/03/01/569320301.db2.gz LGICACVIGAAAQV-MRXNPFEDSA-N 1 0 438.550 -0.153 50 0 IBAARO CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CC[C@@H](C[NH+]3CCOCC3)C2)c1 ZINC000078947055 569320377 /nfs/dbraw/zinc/32/03/77/569320377.db2.gz LGICACVIGAAAQV-INIZCTEOSA-N 1 0 438.550 -0.153 50 0 IBAARO COCCOCCOCCOCCOCCOCCOCCOCCOCC[NH3+] ZINC000080685077 557034397 /nfs/dbraw/zinc/03/43/97/557034397.db2.gz FYQAZBUDEOSOFG-UHFFFAOYSA-N 1 0 427.535 -0.276 50 0 IBAARO CN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)NCCN1CC[NH+](C)CC1 ZINC000085648441 568830622 /nfs/dbraw/zinc/83/06/22/568830622.db2.gz JGFVYHKRHNHVEX-UHFFFAOYSA-N 1 0 437.570 -0.175 50 0 IBAARO O=c1[nH]cnc2c1nc(N1CC[NH+](Cc3ccccc3)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000096601990 556837584 /nfs/dbraw/zinc/83/75/84/556837584.db2.gz WAHZEOJIQHNDJX-MCNSXXNHSA-N 1 0 442.476 -0.947 50 0 IBAARO O=c1[nH]cnc2c1nc(N1CC[NH+](Cc3ccccc3)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000096601992 556837430 /nfs/dbraw/zinc/83/74/30/556837430.db2.gz WAHZEOJIQHNDJX-FORWCCJISA-N 1 0 442.476 -0.947 50 0 IBAARO CC(C)C[C@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000103257808 556580083 /nfs/dbraw/zinc/58/00/83/556580083.db2.gz XMQSOOJRRVEHRO-ZACQAIPSSA-N 1 0 434.541 -0.080 50 0 IBAARO CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000238950290 556583640 /nfs/dbraw/zinc/58/36/40/556583640.db2.gz XMQSOOJRRVEHRO-BBWFWOEESA-N 1 0 434.541 -0.080 50 0 IBAARO CN(C)S(=O)(=O)c1ccc(N2CC[NH+](C[C@@H]3CCOC3)CC2)c(S(N)(=O)=O)c1 ZINC000252480265 569186342 /nfs/dbraw/zinc/18/63/42/569186342.db2.gz BZEFPJMADFKWEJ-AWEZNQCLSA-N 1 0 432.568 -0.257 50 0 IBAARO CN(C)S(=O)(=O)c1ccc(N2CC[NH+](C[C@H]3CCOC3)CC2)c(S(N)(=O)=O)c1 ZINC000252480266 569186280 /nfs/dbraw/zinc/18/62/80/569186280.db2.gz BZEFPJMADFKWEJ-CQSZACIVSA-N 1 0 432.568 -0.257 50 0 IBAARO O=c1[nH]cnc2c1nc(N1CC[NH+](Cc3ccccc3)CC1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O ZINC000253531959 569283948 /nfs/dbraw/zinc/28/39/48/569283948.db2.gz WAHZEOJIQHNDJX-REGYPHIPSA-N 1 0 442.476 -0.534 50 0 IBAARO O=c1[nH]cnc2c1nc(N1CC[NH+](Cc3ccccc3)CC1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000253531960 569283905 /nfs/dbraw/zinc/28/39/05/569283905.db2.gz WAHZEOJIQHNDJX-VERUCKTNSA-N 1 0 442.476 -0.534 50 0 IBAARO COc1c2c(c(S(=O)(=O)N3CCN(S(C)(=O)=O)CC3)c3c1CN(C)CC3)OCO2 ZINC000524730076 569125956 /nfs/dbraw/zinc/12/59/56/569125956.db2.gz UUXCVQMRTWEMAP-UHFFFAOYSA-N 1 0 447.535 -0.322 50 0 biogenic IBAARO COCCN1[C@@H]2CC[N@@H+](C3CCOCC3)C[C@@]2(C(=O)N2CCOCC2)CCS1(=O)=O ZINC000575559423 1073523483 /nfs/dbraw/zinc/52/34/83/1073523483.db2.gz OUXCCZKXNKPTLH-QUCCMNQESA-N 1 0 445.582 -0.233 50 0 IBAARO O=C(NC12C[C@H]3C[C@@H](C1)CC(n1ncnn1)(C3)C2)c1cn(CCN2CC[NH2+]CC2)nn1 ZINC000828222714 1073506267 /nfs/dbraw/zinc/50/62/67/1073506267.db2.gz ODQSBVYUSSSMEL-BANKROOTSA-N 1 0 426.529 -0.352 50 0 IBAARO Cc1ccc2cc1OCCCn1cc(nn1)CC[NH2+]CCNC(=O)[C@H]([C@@H](C)O)NC2=O ZINC000952856928 1074121525 /nfs/dbraw/zinc/12/15/25/1074121525.db2.gz DOXZDLVAXDCVBN-BEFAXECRSA-N 1 0 430.509 -0.203 50 0 IBAARO CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](C[NH2+]2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O ZINC000952862292 1074121993 /nfs/dbraw/zinc/12/19/93/1074121993.db2.gz KYMUQDAVTXSYSO-OKYOBFRVSA-N 1 0 439.520 -0.321 50 0 IBAARO COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)C3([NH3+])CC3)C[C@@H]1NC2=O ZINC000952865729 1074122098 /nfs/dbraw/zinc/12/20/98/1074122098.db2.gz RCVJQWJUERMSSK-YJBOKZPZSA-N 1 0 442.476 -0.304 50 0 IBAARO