smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOc1c(Br)cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc1OC ZINC000013914027 519003150 /nfs/dbraw/zinc/00/31/50/519003150.db2.gz DAFRVSKAYITVMD-LRYXAPPNSA-N 1 0 434.418 5.717 40 30 IKEBRO CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCCCC2 ZINC000009334448 519803471 /nfs/dbraw/zinc/80/34/71/519803471.db2.gz OWJNNMGFSZEVIL-NGYIFUPDSA-N 1 0 444.039 5.826 40 30 IKEBRO CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCCCC2 ZINC000017180852 519825866 /nfs/dbraw/zinc/82/58/66/519825866.db2.gz OWJNNMGFSZEVIL-KWOQKUFVSA-N 1 0 444.039 5.826 40 30 IKEBRO CCCCCCCC/C=C/CCCCCCCC1=NCC[N+]1(CCO)Cc1ccccc1 ZINC000104329526 519969483 /nfs/dbraw/zinc/96/94/83/519969483.db2.gz CJGFHQKQMUQVGD-MDZDMXLPSA-N 1 0 441.724 7.445 40 30 IKEBRO CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)[NH2+]CCCCCCCCC ZINC000064858321 519985637 /nfs/dbraw/zinc/98/56/37/519985637.db2.gz RFVBGWDDMRCKJP-NBNLIBPQSA-N 1 0 425.742 7.306 40 30 in-vitro IKEBRO CCN(CC)c1ccc(/C=C2\C[N+](C)(C)C/C(=C\c3ccc(N(CC)CC)cc3)C2=O)cc1 ZINC000005722244 520879209 /nfs/dbraw/zinc/87/92/09/520879209.db2.gz YMIJXUMZUAPUNM-FQHZWJPGSA-N 1 0 446.659 5.505 40 30 IKEBRO COc1c2c(cc3c1[C@@H](C/C(=N\O)C(CC=C(C)C)CC=C(C)C)[N@H+](C)CC3)OCO2 ZINC000036035051 521886287 /nfs/dbraw/zinc/88/62/87/521886287.db2.gz DXIVGIUXGUGYMH-NBHLSZMOSA-N 1 0 428.573 5.502 40 30 IKEBRO CC[C@@](C#N)(CCC[C@H]([NH3+])CCc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1 ZINC000060249009 523631186 /nfs/dbraw/zinc/63/11/86/523631186.db2.gz FXLNXOBHZFCAMR-LVXARBLLSA-N 1 0 440.584 5.023 40 30 IKEBRO COc1ccccc1/[NH+]=C(\c1ccc(N(C)C)cc1)N(Cc1ccccc1)Cc1ccccc1 ZINC000049967678 524327914 /nfs/dbraw/zinc/32/79/14/524327914.db2.gz DLYGLGJMKDZOBC-NVQSTNCTSA-N 1 0 449.598 6.542 40 30 IKEBRO Cc1ccc(S(=O)(=O)ON=C2C[C@H](c3ccccc3)[NH+](C)[C@@H](c3ccccc3)C2)cc1 ZINC000073336589 525623535 /nfs/dbraw/zinc/62/35/35/525623535.db2.gz MTAKRODIHJFYMH-JWQCQUIFSA-N 1 0 434.561 5.265 40 30 IKEBRO CC1=CC([NH2+]Nc2ccccc2)=C(C(O)(C(F)(F)Cl)C(F)(F)Cl)C(C)(C)C1 ZINC000005065305 556031058 /nfs/dbraw/zinc/03/10/58/556031058.db2.gz PCAIZXFSAQUOMS-WOLHVBPDSA-N 1 0 427.269 5.841 40 30 IKEBRO Cc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1cc[nH+]cc1 ZINC000009311826 556279975 /nfs/dbraw/zinc/27/99/75/556279975.db2.gz WRVPWMXNOSRJTO-WOJGMQOQSA-N 1 0 443.359 5.688 40 30 IKEBRO CC1=CC([NH2+]Nc2ccccc2)=C(C(O)(C(F)(F)Cl)C(F)(F)Cl)C(C)(C)C1 ZINC000017002754 556652625 /nfs/dbraw/zinc/65/26/25/556652625.db2.gz PCAIZXFSAQUOMS-ASBHVJNYSA-N 1 0 427.269 5.841 40 30 IKEBRO C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CC[NH+]1CCCCC1 ZINC000004027652 556818297 /nfs/dbraw/zinc/81/82/97/556818297.db2.gz LDRSZLORBJFCJZ-ZLQWOROUSA-N 1 0 427.629 5.306 40 30 IKEBRO Cc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c(C)n1-c1cc[nH+]cc1 ZINC000409287531 557051392 /nfs/dbraw/zinc/05/13/92/557051392.db2.gz WEOCEVAMIDIKKZ-UHFFFAOYSA-N 1 0 425.536 5.129 40 30 IKEBRO COc1c2c(cc3c1[C@@H](CC(/C=C\[C@@H]1C(C)=CCCC1(C)C)=N/O)[N@H+](C)CC3)OCO2 ZINC000108234789 557168506 /nfs/dbraw/zinc/16/85/06/557168506.db2.gz SVSPODGIYWQUSW-ROTSNUHVSA-N 1 0 426.557 5.112 40 30 IKEBRO CCCCCCCC[NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000102561860 557303843 /nfs/dbraw/zinc/30/38/43/557303843.db2.gz LFHQWXVALAQDDI-UHFFFAOYSA-N 1 0 428.831 7.676 40 30 IKEBRO CCCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccccc2Cl)c(OCC)c1 ZINC000102561914 557303855 /nfs/dbraw/zinc/30/38/55/557303855.db2.gz KZIWBNMCDLQBGV-UHFFFAOYSA-N 1 0 438.439 7.421 40 30 IKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1ccc(Cl)cc1Cl ZINC000104321281 557325203 /nfs/dbraw/zinc/32/52/03/557325203.db2.gz MXJISMJMVXUHIX-XMMPIXPASA-N 1 0 430.504 8.050 40 30 IKEBRO CCCOc1ccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1OC ZINC000014357131 557335391 /nfs/dbraw/zinc/33/53/91/557335391.db2.gz KWBBPTVVWSVTPF-ZTKZIYFRSA-N 1 0 441.575 5.206 40 30 IKEBRO CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=N/CCC[NH+]5CCCC5)[C@@]4(C)CC[C@@H]32)C1 ZINC000118935618 557407603 /nfs/dbraw/zinc/40/76/03/557407603.db2.gz GHSYWLKHFMASTM-SBKHMNHESA-N 1 0 440.672 5.808 40 30 IKEBRO CCCCc1ccc(C[N@@H+]2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)s1 ZINC000585293767 568632372 /nfs/dbraw/zinc/63/23/72/568632372.db2.gz LZBWPZJJALWKKF-DEOSSOPVSA-N 1 0 446.624 5.927 40 30 IKEBRO Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCC[N@H+]2Cc2ccc(CC(C)C)s2)n1 ZINC000585293556 568632970 /nfs/dbraw/zinc/63/29/70/568632970.db2.gz ITSBQRVNKHGDOV-DEOSSOPVSA-N 1 0 446.624 5.783 40 30 IKEBRO Cc1c2ccccc2[nH]c1C[N@@H+]1CCCC[C@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585295087 568633099 /nfs/dbraw/zinc/63/30/99/568633099.db2.gz ZPNHYEPCIOGBQE-VWLOTQADSA-N 1 0 437.551 5.312 40 30 IKEBRO Cn1cc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c2cc(F)ccc21 ZINC000585294733 568633149 /nfs/dbraw/zinc/63/31/49/568633149.db2.gz IOLVYNHEVUDIKJ-DEOSSOPVSA-N 1 0 426.499 5.060 40 30 IKEBRO COc1ccc2c(c1)-c1c(ss/c1=[S+]\Cc1ccc([N+](=O)[O-])cc1)C(C)(C)N2 ZINC000008763948 568793574 /nfs/dbraw/zinc/79/35/74/568793574.db2.gz SQTQSGPIJQGUJQ-UHFFFAOYSA-N 1 0 431.584 5.869 40 30 IKEBRO Cc1ccc([C@@H]2[C@H](Cc3ccccc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]2(C#N)C(N)=O)c(C)c1 ZINC000101874051 568860488 /nfs/dbraw/zinc/86/04/88/568860488.db2.gz FVNDPQVCVJFAHY-NFWVVERESA-N 1 0 433.555 5.035 40 30 IKEBRO C=CCSc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000219805931 568884840 /nfs/dbraw/zinc/88/48/40/568884840.db2.gz ZIGDYGGDWQMASP-UHFFFAOYSA-N 1 0 428.601 5.512 40 30 IKEBRO C(=[NH+]N(c1ccccc1)c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1 ZINC000256081030 569275020 /nfs/dbraw/zinc/27/50/20/569275020.db2.gz KFOSRSKYBBSDSK-UHFFFAOYSA-N 1 0 439.562 8.329 40 30 IKEBRO CCCCCCCCCCCC(=O)c1ccc(OCC[N+](C)(C)Cc2ccccc2)cc1 ZINC000008214592 519986512 /nfs/dbraw/zinc/98/65/12/519986512.db2.gz PONRVFMQIXWVLG-UHFFFAOYSA-N 1 0 438.676 7.446 40 30 in-man IKEBRO CCCCCCCCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1 ZINC000095891091 519991947 /nfs/dbraw/zinc/99/19/47/519991947.db2.gz VPYQDCKZMHOWFJ-UHFFFAOYSA-O 1 0 447.684 5.895 40 30 IKEBRO CCCCCCCCCCCCCCCCn1cc([C@@H](O)C[NH+](C)C)c2ccccc21 ZINC000095763104 520003507 /nfs/dbraw/zinc/00/35/07/520003507.db2.gz RYGFJZXKJORPHO-NDEPHWFRSA-N 1 0 428.705 7.718 40 30 IKEBRO CC[N@@H+]1CC[C@](O)(/C=C/c2ccc(Cl)cc2)[C@H](C(=O)C=Cc2ccc(Cl)cc2)C1 ZINC000078067318 521723790 /nfs/dbraw/zinc/72/37/90/521723790.db2.gz PYGIJQFAQRQZHN-ZPWPZQHKSA-N 1 0 430.375 5.362 40 30 IKEBRO COc1c2c(cc3c1[C@H](C/C(=N\O)C(CC=C(C)C)CC=C(C)C)[N@H+](C)CC3)OCO2 ZINC000036035052 521888332 /nfs/dbraw/zinc/88/83/32/521888332.db2.gz DXIVGIUXGUGYMH-QRUUQNQBSA-N 1 0 428.573 5.502 40 30 IKEBRO Cc1ccc([C@@H]2[C@H](Cc3ccccc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@@]2(C#N)C(N)=O)c(C)c1 ZINC000020470019 525865312 /nfs/dbraw/zinc/86/53/12/525865312.db2.gz FVNDPQVCVJFAHY-ODNCNNFYSA-N 1 0 433.555 5.035 40 30 IKEBRO N#Cc1cccc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(-c5cc6ccccc6s5)c43)C2)c1 ZINC000020503405 526704605 /nfs/dbraw/zinc/70/46/05/526704605.db2.gz GOZYSCIQDPWWES-RBBKRZOGSA-N 1 0 437.568 5.221 40 30 biogenic,in-vitro IKEBRO OC1(C#Cc2ccccc2)CC[NH+](C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1 ZINC000068562649 527505320 /nfs/dbraw/zinc/50/53/20/527505320.db2.gz KPYLUCQTXVDALM-UHFFFAOYSA-N 1 0 443.590 5.857 40 30 IKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C(C)C)cc1 ZINC000035164397 555937840 /nfs/dbraw/zinc/93/78/40/555937840.db2.gz SXPGLPUQFRPMGI-XMMPIXPASA-N 1 0 428.617 5.387 40 30 IKEBRO CCCC[C@H](CC)COC(=O)C[N+](C)(C)CCOC(c1ccccc1)c1ccccc1 ZINC000004769607 556011337 /nfs/dbraw/zinc/01/13/37/556011337.db2.gz AWBMWEBGBHIOOZ-QHCPKHFHSA-N 1 0 426.621 5.629 40 30 IKEBRO c1ccc(C2=C/C(=N\OCC[NH+]3CCCC3)C[C@H](c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000005104031 556032394 /nfs/dbraw/zinc/03/23/94/556032394.db2.gz INXREGQZIJKRLL-CHEQPDMZSA-N 1 0 436.599 6.510 40 30 IKEBRO CCCCCCCCC[C@@]1(O)[C@H](C)[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1CCC ZINC000101029643 556644275 /nfs/dbraw/zinc/64/42/75/556644275.db2.gz MEFGTSQMHVIFOC-DECKHEGHSA-N 1 0 435.696 7.996 40 30 IKEBRO CC1=CC([NH2+]Nc2ccccc2)=C(C(O)(C(F)(F)Cl)C(F)(F)Cl)C(C)(C)C1 ZINC000017002750 556652705 /nfs/dbraw/zinc/65/27/05/556652705.db2.gz PCAIZXFSAQUOMS-CWYRIDLXSA-N 1 0 427.269 5.841 40 30 IKEBRO CC(=[NH+]\N(Cc1ccccc1)c1ccccc1)/C(C)=N\N(Cc1ccccc1)c1ccccc1 ZINC000017991401 556681210 /nfs/dbraw/zinc/68/12/10/556681210.db2.gz SOLCRAFWRRSRRT-IEPGDLOPSA-N 1 0 446.598 7.152 40 30 IKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000015415769 556980575 /nfs/dbraw/zinc/98/05/75/556980575.db2.gz NOUUKUPHMYYWFK-RUZDIDTESA-N 1 0 448.607 5.557 40 30 IKEBRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1ccc2ccc3ccccc3c2c1 ZINC000100690901 557270070 /nfs/dbraw/zinc/27/00/70/557270070.db2.gz RAYKHTIOYFAODL-SSEXGKCCSA-N 1 0 433.680 8.269 40 30 IKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1ccc(Cl)c(C)c1Cl ZINC000100691486 557270179 /nfs/dbraw/zinc/27/01/79/557270179.db2.gz NBYJNFIYEYZULS-DEOSSOPVSA-N 1 0 444.531 8.358 40 30 IKEBRO CCCCCCCCCCCCCCCCCc1sc(=[N+]2CCCCC2)sc1C ZINC000101463524 557292962 /nfs/dbraw/zinc/29/29/62/557292962.db2.gz UFCFRWUPKHIUHM-UHFFFAOYSA-N 1 0 438.811 8.488 40 30 IKEBRO CCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(OCC)c1 ZINC000102568254 557303758 /nfs/dbraw/zinc/30/37/58/557303758.db2.gz ILQCQCKTVIFSLA-UHFFFAOYSA-N 1 0 434.418 6.487 40 30 IKEBRO CCCCCCCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1 ZINC000102562009 557303804 /nfs/dbraw/zinc/30/38/04/557303804.db2.gz SAJPLXWOSTUSKM-UHFFFAOYSA-N 1 0 438.439 7.421 40 30 IKEBRO CCCCCCCC[NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000102562049 557303840 /nfs/dbraw/zinc/30/38/40/557303840.db2.gz NGAYBUTVCQERTH-UHFFFAOYSA-N 1 0 444.446 8.176 40 30 IKEBRO CCCCCCCCCCCCN1CCC[N@H+](CCCCCCCCCCCC)CC1 ZINC000104181671 557321647 /nfs/dbraw/zinc/32/16/47/557321647.db2.gz IOSLBCRXMOCGLT-UHFFFAOYSA-N 1 0 436.813 8.836 40 30 IKEBRO CCCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000104268361 557323547 /nfs/dbraw/zinc/32/35/47/557323547.db2.gz OZSVSBMHEZAZTL-SANMLTNESA-N 1 0 433.677 7.067 40 30 IKEBRO Cc1ccc(/N=C2C(=N\c3ccc(C)cc3)\SC(=S)N\2CCC[N+](C)(C)C)cc1 ZINC000104311338 557324879 /nfs/dbraw/zinc/32/48/79/557324879.db2.gz GJIIXKFWGOIYRD-ZINFLPCDSA-N 1 0 425.647 5.494 40 30 IKEBRO CCCCCCCC/C=C\CCCCCCCC1=NCC[N+]1(CCO)Cc1ccccc1 ZINC000104329525 557325233 /nfs/dbraw/zinc/32/52/33/557325233.db2.gz CJGFHQKQMUQVGD-KTKRTIGZSA-N 1 0 441.724 7.445 40 30 IKEBRO CCCCCCCCCCCCOc1ccc(C(=NNC(N)=[NH2+])c2ccccc2)c(O)c1 ZINC000104391351 557326414 /nfs/dbraw/zinc/32/64/14/557326414.db2.gz SFKBCHSNVQZYJD-XLVZBRSZSA-N 1 0 438.616 5.927 40 30 IKEBRO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H]([S+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118933471 557407305 /nfs/dbraw/zinc/40/73/05/557407305.db2.gz QQEZWWWECVMYAM-ZLPMDMCDSA-N 1 0 431.794 8.274 40 30 IKEBRO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([S+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118933469 557407320 /nfs/dbraw/zinc/40/73/20/557407320.db2.gz QQEZWWWECVMYAM-AXYOXNHISA-N 1 0 431.794 8.274 40 30 IKEBRO CC1=C[C@@H](C[NH2+]Cc2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cccnc2)o1 ZINC000030882948 560089671 /nfs/dbraw/zinc/08/96/71/560089671.db2.gz QQYXGVUICJTBAN-SDHOMARFSA-N 1 0 441.579 5.190 40 30 biogenic,in-vitro IKEBRO CCCCc1ccc(C[N@@H+]2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)s1 ZINC000585293770 568633157 /nfs/dbraw/zinc/63/31/57/568633157.db2.gz LZBWPZJJALWKKF-XMMPIXPASA-N 1 0 446.624 5.927 40 30 IKEBRO N#Cc1ccc(Nc2cccc([C@@H]3CCC[N@@H+]3Cc3ccccc3OC3CCCC3)n2)cn1 ZINC000585292896 568633223 /nfs/dbraw/zinc/63/32/23/568633223.db2.gz AZHGXZOSMNVQEK-VWLOTQADSA-N 1 0 439.563 5.750 40 30 IKEBRO C=C(C)Cn1nc(C)c(-c2cc(C(=O)Nc3ccc(C[NH+]4CCCCCC4)cc3)n[nH]2)c1C ZINC000019578009 568854636 /nfs/dbraw/zinc/85/46/36/568854636.db2.gz HYXDGZMPTMQBRL-UHFFFAOYSA-N 1 0 446.599 5.094 40 30 IKEBRO C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CC[NH+](Cc2cccc(C)n2)CC1 ZINC000257222140 569276117 /nfs/dbraw/zinc/27/61/17/569276117.db2.gz DSCQHTDFLCFTCG-UHFFFAOYSA-N 1 0 445.632 5.246 40 30 IKEBRO CC/[NH+]=C1\C=C2Cc3cc(N(C)C)c(C)cc3C(c3ccccc3C(=O)OCC)=C2C=C1C ZINC000367758886 569287764 /nfs/dbraw/zinc/28/77/64/569287764.db2.gz ZYCIOMJOZJFQMH-URGPHPNLSA-N 1 0 440.587 5.943 40 30 IKEBRO C[N+]1=C(/C=N/c2c(O)cc(N3CCc4ccccc43)c3ccccc32)C(C)(C)c2ccccc21 ZINC000009008837 569292906 /nfs/dbraw/zinc/29/29/06/569292906.db2.gz XTARLDHTHIAOSF-UHFFFAOYSA-O 1 0 446.574 6.648 40 30 IKEBRO Brc1ccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000019682399 518209974 /nfs/dbraw/zinc/20/99/74/518209974.db2.gz JEYYRFVFUFXRQW-ONUIUJJFSA-N 1 0 432.365 5.171 40 30 IKEBRO CC(C)(C)c1cc(C(=O)Nc2nnc(CC[NH+]3CCCCC3)s2)cc(C(C)(C)C)c1 ZINC000051145344 518990688 /nfs/dbraw/zinc/99/06/88/518990688.db2.gz DQXFCJYKFYELSY-UHFFFAOYSA-N 1 0 428.646 5.798 40 30 IKEBRO CCCCCCCCCC[C@H](C[N+](C)(C)C/C=C\c1ccccc1)[C@H](O)c1ccccc1 ZINC000104333495 520025134 /nfs/dbraw/zinc/02/51/34/520025134.db2.gz CREBIZUUDAOAQZ-NAMFSNHGSA-N 1 0 436.704 7.657 40 30 IKEBRO CCCCCCCCCC[N+](C)(C)CCOCCOCCOC(=O)Nc1ccccc1 ZINC000059042384 520025917 /nfs/dbraw/zinc/02/59/17/520025917.db2.gz TWXOJYPGDPXXCL-UHFFFAOYSA-O 1 0 437.645 5.485 40 30 IKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1cc(Cl)c(Cl)cc1C ZINC000100691491 520033891 /nfs/dbraw/zinc/03/38/91/520033891.db2.gz IYWUWJMCFIKXAN-VWLOTQADSA-N 1 0 444.531 8.358 40 30 IKEBRO Cc1ccc(S(=O)(=O)ON=C2C[C@H](c3ccccc3)[N@@H+](C)[C@H](c3ccccc3)C2)cc1 ZINC000073336581 525623163 /nfs/dbraw/zinc/62/31/63/525623163.db2.gz MTAKRODIHJFYMH-PLQXJYEYSA-N 1 0 434.561 5.265 40 30 IKEBRO O=C(C[n+]1cc(-c2ccc(Cl)cc2Cl)n2c1CCC2)c1ccc(Cl)cc1Cl ZINC000035682706 527194894 /nfs/dbraw/zinc/19/48/94/527194894.db2.gz KZHZAAMGBNPNID-UHFFFAOYSA-N 1 0 441.165 5.885 40 30 IKEBRO CC(=N\N(Cc1ccccc1)c1ccccc1)/C(C)=[NH+]/N(Cc1ccccc1)c1ccccc1 ZINC000005004068 556027413 /nfs/dbraw/zinc/02/74/13/556027413.db2.gz SOLCRAFWRRSRRT-YESHOFFLSA-N 1 0 446.598 7.152 40 30 IKEBRO CC[N@@H+]1CC[C@](O)(/C=C/c2ccc(Cl)cc2)[C@H](C(=O)C=Cc2ccc(Cl)cc2)C1 ZINC000005849346 556067821 /nfs/dbraw/zinc/06/78/21/556067821.db2.gz PYGIJQFAQRQZHN-WZAKKFEMSA-N 1 0 430.375 5.362 40 30 IKEBRO c1ccc(C2=C/C(=N/OCC[NH+]3CCCC3)C[C@@H](c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000008642430 556195353 /nfs/dbraw/zinc/19/53/53/556195353.db2.gz INXREGQZIJKRLL-QEQOECLBSA-N 1 0 436.599 6.510 40 30 IKEBRO C[C@H](CCC[NH+](C)C)N=C(Nc1ccnc2cc(Cl)ccc21)c1ccc(Cl)cc1 ZINC000016889859 556648243 /nfs/dbraw/zinc/64/82/43/556648243.db2.gz XXETWMIQCOKGMT-MRXNPFEDSA-N 1 0 429.395 6.131 40 30 IKEBRO C=C[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc21 ZINC000000752010 556692876 /nfs/dbraw/zinc/69/28/76/556692876.db2.gz VMOSPCSOWBEFCJ-LGZXMISNSA-N 1 0 428.532 5.038 40 30 IKEBRO CCCCCCCCCCCCCCCCCCOCCOCCOCCOCC[NH3+] ZINC000220111612 556988750 /nfs/dbraw/zinc/98/87/50/556988750.db2.gz XNBZKOAMRXTXHO-UHFFFAOYSA-N 1 0 445.729 6.273 40 30 IKEBRO CCCCCCCC[NH2+]Cc1ccc(OCc2nnnn2-c2ccc(C)cc2)c(OC)c1 ZINC000105346120 557143955 /nfs/dbraw/zinc/14/39/55/557143955.db2.gz HIRZFWPMVQHSQR-UHFFFAOYSA-N 1 0 437.588 5.008 40 30 IKEBRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2c(c3ccccc31)CCCC2 ZINC000100690473 557270086 /nfs/dbraw/zinc/27/00/86/557270086.db2.gz ZXRJZXYVPWVEIT-PMERELPUSA-N 1 0 437.712 7.995 40 30 IKEBRO CCCCCCCCCCCCCCCCCC[N+](C)(C)CCOCCOCCO ZINC000100925798 557278901 /nfs/dbraw/zinc/27/89/01/557278901.db2.gz SLTCKGFTWOJIAQ-UHFFFAOYSA-N 1 0 430.738 6.350 40 30 IKEBRO CCCCCCCCCCCCCCCC(=O)OCCOCCOCC[N+](C)(C)C ZINC000100925823 557278906 /nfs/dbraw/zinc/27/89/06/557278906.db2.gz MWVYVWHJTMJYFH-UHFFFAOYSA-N 1 0 430.694 5.750 40 30 IKEBRO CCCCCCCCCCCCCCCCCC[n+]1ccc(C(=O)c2ccccc2)cc1 ZINC000104105194 557320641 /nfs/dbraw/zinc/32/06/41/557320641.db2.gz KMSXEUARMCGMDB-UHFFFAOYSA-N 1 0 436.704 8.467 40 30 IKEBRO CCCCCCCCCC[C@@H](C[N+](C)(C)C/C=C/c1ccccc1)[C@H](O)c1ccccc1 ZINC000104333493 557325210 /nfs/dbraw/zinc/32/52/10/557325210.db2.gz CREBIZUUDAOAQZ-JHKYLABNSA-N 1 0 436.704 7.657 40 30 IKEBRO CCCCCCCCCCCCCCCCCCCCCCCCCCSC(N)=[NH2+] ZINC000104375864 557326076 /nfs/dbraw/zinc/32/60/76/557326076.db2.gz JDCKTSOBJOCGOT-UHFFFAOYSA-N 1 0 440.826 9.995 40 30 IKEBRO CCCCCCCCCCCCOc1ccc(C(=NNC(N)=[NH2+])c2ccccc2)c(O)c1 ZINC000104391349 557326335 /nfs/dbraw/zinc/32/63/35/557326335.db2.gz SFKBCHSNVQZYJD-GNVQSUKOSA-N 1 0 438.616 5.927 40 30 IKEBRO CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=N/CCC[NH+]5CCCC5)[C@@]4(C)CC[C@@H]32)C1 ZINC000118935619 557407628 /nfs/dbraw/zinc/40/76/28/557407628.db2.gz GHSYWLKHFMASTM-XKARGQNCSA-N 1 0 440.672 5.808 40 30 IKEBRO CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCCCC2 ZINC000017180850 557488757 /nfs/dbraw/zinc/48/87/57/557488757.db2.gz OWJNNMGFSZEVIL-APTRMMRNSA-N 1 0 444.039 5.826 40 30 IKEBRO C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CC[NH+]1CCCCC1 ZINC000118918524 557493277 /nfs/dbraw/zinc/49/32/77/557493277.db2.gz LDRSZLORBJFCJZ-YNHSGCSHSA-N 1 0 427.629 5.306 40 30 IKEBRO CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CC[NH+]5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918728 557493306 /nfs/dbraw/zinc/49/33/06/557493306.db2.gz LCHQKKCWNVVBHJ-ZAXFPZCXSA-N 1 0 441.656 5.552 40 30 IKEBRO N#Cc1cccc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)c(/C=C/c5ccc(Cl)cc5)ccc43)C2)c1 ZINC000004237344 560197779 /nfs/dbraw/zinc/19/77/79/560197779.db2.gz CCTULZMIHFXVFQ-YYLDKTNSSA-N 1 0 441.962 5.163 40 30 biogenic,in-vitro IKEBRO N#Cc1ccc(Nc2cccc([C@H]3CCC[N@@H+]3Cc3ccccc3OC3CCCC3)n2)cn1 ZINC000585292890 568632916 /nfs/dbraw/zinc/63/29/16/568632916.db2.gz AZHGXZOSMNVQEK-RUZDIDTESA-N 1 0 439.563 5.750 40 30 IKEBRO C=CC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 ZINC000016688543 568829921 /nfs/dbraw/zinc/82/99/21/568829921.db2.gz DACYCGQUWKLMBT-UHFFFAOYSA-N 1 0 445.184 6.009 40 30 IKEBRO C=CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CC[NH+](Cc2ccncc2)CC1 ZINC000257292589 569278267 /nfs/dbraw/zinc/27/82/67/569278267.db2.gz QMFFOKYAEOJLFP-UHFFFAOYSA-N 1 0 443.566 5.015 40 30 IKEBRO N#Cc1cnc(Nc2cccc([C@@H]3CCC[N@@H+]3Cc3ccccc3OC3CCCC3)n2)s1 ZINC000585294702 569583071 /nfs/dbraw/zinc/58/30/71/569583071.db2.gz UGBDLTHGKSERSU-QFIPXVFZSA-N 1 0 445.592 5.812 40 30 IKEBRO Brc1ccc(/C=N/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000013590718 518209398 /nfs/dbraw/zinc/20/93/98/518209398.db2.gz CGYDWJBWWXJJQS-LGUFXXKBSA-N 1 0 434.381 5.190 40 30 IKEBRO CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCCCC2 ZINC000009334446 519826029 /nfs/dbraw/zinc/82/60/29/519826029.db2.gz OWJNNMGFSZEVIL-BPUDTRNYSA-N 1 0 444.039 5.826 40 30 IKEBRO CCCCCCCCCCCC[N+](C)(C)CCOC(=O)Nc1cccc2ccccc21 ZINC000059042389 520013692 /nfs/dbraw/zinc/01/36/92/520013692.db2.gz FYGUCBIJGNGGHO-UHFFFAOYSA-O 1 0 427.653 7.386 40 30 IKEBRO CC[N@@H+]1CC[C@](O)(/C=C\c2ccc(Cl)cc2)[C@H](C(=O)C=Cc2ccc(Cl)cc2)C1 ZINC000078067315 521723484 /nfs/dbraw/zinc/72/34/84/521723484.db2.gz PYGIJQFAQRQZHN-HCYQNBKUSA-N 1 0 430.375 5.362 40 30 IKEBRO COc1c2c(cc3c1[C@@H](CC(/C=C/[C@@H]1C(C)=CCCC1(C)C)=N/O)[N@H+](C)CC3)OCO2 ZINC000061992897 521883991 /nfs/dbraw/zinc/88/39/91/521883991.db2.gz SVSPODGIYWQUSW-HVWNZGRTSA-N 1 0 426.557 5.112 40 30 IKEBRO CC[C@@](C#N)(CCC[C@@H]([NH3+])CCc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1 ZINC000060249012 523630064 /nfs/dbraw/zinc/63/00/64/523630064.db2.gz FXLNXOBHZFCAMR-RLWLMLJZSA-N 1 0 440.584 5.023 40 30 IKEBRO Cc1cccc(OCc2n(C)c3ccccc3[n+]2CC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c1 ZINC000006442685 524765596 /nfs/dbraw/zinc/76/55/96/524765596.db2.gz UMEWCIAJSNIUJY-WHSBFGAESA-N 1 0 449.615 5.357 40 30 IKEBRO O=C(/C(=C\c1ccc2c(c1)OCO2)c1ccccc1)c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000004963826 527591334 /nfs/dbraw/zinc/59/13/34/527591334.db2.gz LFXXYWDJQRZCLJ-BWAHOGKJSA-N 1 0 441.527 5.313 40 30 IKEBRO C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1C[NH+]1CCCCCC1 ZINC000009065183 555508521 /nfs/dbraw/zinc/50/85/21/555508521.db2.gz NRXSHTMQYCWAJB-WPLJCJQWSA-N 1 0 441.656 6.540 40 30 IKEBRO CCN(CC)[P+](c1cc(OC)c2ccccc2c1OC)(N(CC)CC)N(CC)CC ZINC000005385143 556049567 /nfs/dbraw/zinc/04/95/67/556049567.db2.gz HJSKEJLNWBPEHU-UHFFFAOYSA-N 1 0 434.585 5.270 40 30 IKEBRO Cc1cccc(OCc2n(C)c3ccccc3[n+]2CC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c1 ZINC000006442687 556087610 /nfs/dbraw/zinc/08/76/10/556087610.db2.gz UMEWCIAJSNIUJY-POGFHVCPSA-N 1 0 449.615 5.357 40 30 IKEBRO N#CC(CC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000013802060 556310884 /nfs/dbraw/zinc/31/08/84/556310884.db2.gz WQHHIUPVMNFPJC-UHFFFAOYSA-N 1 0 430.979 5.523 40 30 in-vitro IKEBRO Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1c2ccccc2[nH+]c2ccccc21 ZINC000016249464 556594481 /nfs/dbraw/zinc/59/44/81/556594481.db2.gz VBTFFKMKBMVGSZ-WKULSOCRSA-N 1 0 427.467 5.825 40 30 IKEBRO CCN(CC)c1ccc(/C=C2\C[N+](C)(C)C/C(=C/c3ccc(N(CC)CC)cc3)C2=O)cc1 ZINC000017196993 556672818 /nfs/dbraw/zinc/67/28/18/556672818.db2.gz YMIJXUMZUAPUNM-GAHATOAQSA-N 1 0 446.659 5.505 40 30 IKEBRO C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1C[NH+]1CCCCCC1 ZINC000002126688 556799416 /nfs/dbraw/zinc/79/94/16/556799416.db2.gz NRXSHTMQYCWAJB-GTFKBZATSA-N 1 0 441.656 6.540 40 30 IKEBRO N#Cc1cccc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(/C=C/c5ccc(Cl)cc5)c43)C2)c1 ZINC000005439871 556803345 /nfs/dbraw/zinc/80/33/45/556803345.db2.gz FKLVFIYQJNKFQU-YYLDKTNSSA-N 1 0 441.962 5.163 40 30 biogenic,in-vitro IKEBRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2c(c3ccccc31)CCCC2 ZINC000100690477 557270105 /nfs/dbraw/zinc/27/01/05/557270105.db2.gz ZXRJZXYVPWVEIT-SSEXGKCCSA-N 1 0 437.712 7.995 40 30 IKEBRO CCCCCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000102561979 557303790 /nfs/dbraw/zinc/30/37/90/557303790.db2.gz UWPQWCWZXATFKI-UHFFFAOYSA-N 1 0 438.837 7.132 40 30 IKEBRO CCCCCCCCCCCCCCCCCC[n+]1cccc(C(=O)c2ccccc2)c1 ZINC000104105189 557320662 /nfs/dbraw/zinc/32/06/62/557320662.db2.gz DRQKOAPIJCDHCF-UHFFFAOYSA-N 1 0 436.704 8.467 40 30 IKEBRO CCCCCCCCCC[C@@H](C[N+](C)(C)C/C=C\c1ccccc1)[C@H](O)c1ccccc1 ZINC000104333490 557325164 /nfs/dbraw/zinc/32/51/64/557325164.db2.gz CREBIZUUDAOAQZ-SEKZXREWSA-N 1 0 436.704 7.657 40 30 IKEBRO COc1ccc(CN(CCC#N)CC[C@@]2(c3ccccc3)C[C@@H](C)[N@H+](C)C[C@@H]2C)cc1OC ZINC000013510505 557331975 /nfs/dbraw/zinc/33/19/75/557331975.db2.gz RRSOUPVPFREUEZ-SXDGJLEOSA-N 1 0 449.639 5.108 40 30 IKEBRO C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CC[NH+](Cc2cccc(C)c2)CC1 ZINC000072345268 557377413 /nfs/dbraw/zinc/37/74/13/557377413.db2.gz RVQMNJJXMIOWTA-UHFFFAOYSA-N 1 0 439.603 5.184 40 30 IKEBRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H]([S+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118933472 557407464 /nfs/dbraw/zinc/40/74/64/557407464.db2.gz QQEZWWWECVMYAM-VFGXHBSASA-N 1 0 431.794 8.274 40 30 IKEBRO Cc1nc(Nc2ccc(C#N)nc2)cc(C2CC[NH+](Cc3ccc(CC(C)C)s3)CC2)n1 ZINC000585294515 568632476 /nfs/dbraw/zinc/63/24/76/568632476.db2.gz HKNLXVNYRWKEAX-UHFFFAOYSA-N 1 0 446.624 5.435 40 30 IKEBRO CCCCc1ccc(C[NH+]2CCC(c3cc(Nc4ccc(C#N)nc4)nc(C)n3)CC2)s1 ZINC000585295422 568633135 /nfs/dbraw/zinc/63/31/35/568633135.db2.gz YXGINMCFQBEMEJ-UHFFFAOYSA-N 1 0 446.624 5.579 40 30 IKEBRO C=CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CC[NH+](Cc2ccccn2)CC1 ZINC000257340828 569279768 /nfs/dbraw/zinc/27/97/68/569279768.db2.gz ZHQSSUYUTMHTDQ-UHFFFAOYSA-N 1 0 443.566 5.015 40 30 IKEBRO CC/[NH+]=C1/C=C2Cc3cc(N(C)C)c(C)cc3C(c3ccccc3C(=O)OCC)=C2C=C1C ZINC000367758885 569287849 /nfs/dbraw/zinc/28/78/49/569287849.db2.gz ZYCIOMJOZJFQMH-BXVZCJGGSA-N 1 0 440.587 5.943 40 30 IKEBRO N#Cc1c(SCC[NH+]2CCCCC2)cc(-c2ccc(Cl)cc2)nc1-c1ccccc1 ZINC000008742337 569472922 /nfs/dbraw/zinc/47/29/22/569472922.db2.gz HETZZZHTEFSICM-UHFFFAOYSA-N 1 0 434.008 6.519 40 30 IKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1cc(Cl)ccc1OC ZINC000104174123 520033361 /nfs/dbraw/zinc/03/33/61/520033361.db2.gz SJKFTRYJCASSJE-XMMPIXPASA-N 1 0 426.085 7.405 40 30 IKEBRO CCCCCCC[NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000102568308 520055979 /nfs/dbraw/zinc/05/59/79/520055979.db2.gz DSLNGGIOAHRCBV-UHFFFAOYSA-N 1 0 430.419 7.786 40 30 IKEBRO Cc1ccc(C(=O)C[n+]2nc(CNc3ccc(Cl)c(Cl)c3)n3c2CCCCC3)cc1 ZINC000027526021 526052141 /nfs/dbraw/zinc/05/21/41/526052141.db2.gz GZACPYYLNHCLII-UHFFFAOYSA-N 1 0 444.386 5.007 40 30 IKEBRO N#Cc1cccc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)c(-c5cccc(C(F)(F)F)c5)ccc43)C2)c1 ZINC000020503178 526705240 /nfs/dbraw/zinc/70/52/40/526705240.db2.gz RUGKOQPXWACUPI-PZJWPPBQSA-N 1 0 449.476 5.025 40 30 biogenic,in-vitro IKEBRO C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[NH+]1CCCCCC1 ZINC000009065182 555508486 /nfs/dbraw/zinc/50/84/86/555508486.db2.gz NRXSHTMQYCWAJB-LPWJOBEDSA-N 1 0 441.656 6.540 40 30 IKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000035164404 555938266 /nfs/dbraw/zinc/93/82/66/555938266.db2.gz XVCZZTNVZCSBSX-DEOSSOPVSA-N 1 0 442.644 5.561 40 30 IKEBRO Cc1ccc(NC(=S)C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccc(C(C)C)cc2)c(C)c1 ZINC000004288227 555983042 /nfs/dbraw/zinc/98/30/42/555983042.db2.gz YUGUWXRCOXBWJN-UHFFFAOYSA-O 1 0 448.568 5.673 40 30 IKEBRO CCCC[C@@H](CC)COC(=O)C[N+](C)(C)CCOC(c1ccccc1)c1ccccc1 ZINC000006379576 556085881 /nfs/dbraw/zinc/08/58/81/556085881.db2.gz AWBMWEBGBHIOOZ-HSZRJFAPSA-N 1 0 426.621 5.629 40 30 IKEBRO c1ccc(C2=C/C(=N/OCC[NH+]3CCCC3)C[C@H](c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000008642431 556195424 /nfs/dbraw/zinc/19/54/24/556195424.db2.gz INXREGQZIJKRLL-IANNLWFPSA-N 1 0 436.599 6.510 40 30 IKEBRO CCCCCCCCC[C@]1(O)[C@@H](C)[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1CCC ZINC000101029645 556644380 /nfs/dbraw/zinc/64/43/80/556644380.db2.gz MEFGTSQMHVIFOC-ADJIXUQASA-N 1 0 435.696 7.996 40 30 IKEBRO COc1ccc([NH+]=C(NC(=NC(=O)c2ccccc2)c2ccccc2)c2ccccc2)cc1 ZINC000018007875 556681142 /nfs/dbraw/zinc/68/11/42/556681142.db2.gz QNWKNRVCSHLFQA-UHFFFAOYSA-N 1 0 433.511 5.841 40 30 IKEBRO Brc1ccccc1/C=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000019808972 556918559 /nfs/dbraw/zinc/91/85/59/556918559.db2.gz OODAPYZVOYIJIK-ONUIUJJFSA-N 1 0 432.365 5.171 40 30 IKEBRO CCN1C(=O)/C(=C\c2cc(C)n(-c3cc[nH+]cc3)c2C)S/C1=N/c1ccc(OC)cc1 ZINC000409241675 557079840 /nfs/dbraw/zinc/07/98/40/557079840.db2.gz LLAJHNMCQOKONO-UMUYUUQJSA-N 1 0 432.549 5.122 40 30 IKEBRO CCCCCCCOc1ccc(N[N+](=O)c2ccc(OCCCCCCC)cc2)cc1 ZINC000100015204 557237287 /nfs/dbraw/zinc/23/72/87/557237287.db2.gz RFRFUCJJSRXPEE-UHFFFAOYSA-N 1 0 426.601 8.311 40 30 IKEBRO CCCCCCCCCCCCCCCCCC1=NCC[N+]1(CCO)Cc1ccccc1 ZINC000104327339 557325214 /nfs/dbraw/zinc/32/52/14/557325214.db2.gz GMPZUCASMVTPKD-UHFFFAOYSA-N 1 0 443.740 7.669 40 30 IKEBRO CCCCCCCOC(C(=O)OCC[NH+](CC)CC)(c1ccccc1)c1ccccc1 ZINC000104335344 557325409 /nfs/dbraw/zinc/32/54/09/557325409.db2.gz VJSGTSCAVKZPEO-UHFFFAOYSA-N 1 0 425.613 5.802 40 30 IKEBRO Cn1cc(C[NH+]2CCC(c3csc(Nc4cc(C#N)ccn4)n3)CC2)c2cc(F)ccc21 ZINC000585295251 568632318 /nfs/dbraw/zinc/63/23/18/568632318.db2.gz RTYZZFOGSKURAB-UHFFFAOYSA-N 1 0 446.555 5.164 40 30 IKEBRO Cn1cc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c2cc(F)ccc21 ZINC000585294734 568632502 /nfs/dbraw/zinc/63/25/02/568632502.db2.gz IOLVYNHEVUDIKJ-XMMPIXPASA-N 1 0 426.499 5.060 40 30 IKEBRO Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCC[N@H+]2Cc2ccc(CC(C)C)s2)n1 ZINC000585293561 568632929 /nfs/dbraw/zinc/63/29/29/568632929.db2.gz ITSBQRVNKHGDOV-XMMPIXPASA-N 1 0 446.624 5.783 40 30 IKEBRO Cc1nc(Nc2ccc(C#N)nc2)cc(C2CC[NH+](Cc3ccc4ccccc4c3)CC2)n1 ZINC000585295184 568633204 /nfs/dbraw/zinc/63/32/04/568633204.db2.gz OYAFJSNHMOMURC-UHFFFAOYSA-N 1 0 434.547 5.328 40 30 IKEBRO CCCCc1ccc(C[NH+]2CCC(c3csc(Nc4cc(C#N)ccn4)n3)CC2)s1 ZINC000585294500 568633416 /nfs/dbraw/zinc/63/34/16/568633416.db2.gz GZAVEDYMCZNAEP-UHFFFAOYSA-N 1 0 437.638 5.937 40 30 IKEBRO CC(C)[N+](C)(CC#C[C@@]1(C)CC[C@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000100746782 568803524 /nfs/dbraw/zinc/80/35/24/568803524.db2.gz XMLJZMMZIZSGTD-HODVXLLHSA-N 1 0 432.628 6.143 40 30 IKEBRO C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[N@@H+]1CCCC[C@H]1C ZINC000009186723 568817821 /nfs/dbraw/zinc/81/78/21/568817821.db2.gz KXDYHZVEOJTNPL-JWJICDHNSA-N 1 0 441.656 6.539 40 30 IKEBRO C=CC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000016195596 568829319 /nfs/dbraw/zinc/82/93/19/568829319.db2.gz ZKWTXZPRBKBDDB-UHFFFAOYSA-N 1 0 431.157 5.619 40 30 IKEBRO COc1ccc(/N=C2\c3cc(F)cc4c3N(C2=O)C(C)(C)C=C4C[NH+]2CCC(C)CC2)cc1 ZINC000575473282 568873158 /nfs/dbraw/zinc/87/31/58/568873158.db2.gz QVTAVNVXMAAQSB-RMLRFSFXSA-N 1 0 447.554 5.209 40 30 IKEBRO Cc1ccc([C@@H]2[C@H](Cc3ccccc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@]2(C#N)C(N)=O)c(C)c1 ZINC000247860721 569270208 /nfs/dbraw/zinc/27/02/08/569270208.db2.gz FVNDPQVCVJFAHY-QPXUEMTLSA-N 1 0 433.555 5.035 40 30 IKEBRO COc1ccc(CN(CCC#N)CC[C@@]2(c3ccccc3)C[C@H](C)[N@H+](C)C[C@H]2C)cc1OC ZINC000009070948 569293500 /nfs/dbraw/zinc/29/35/00/569293500.db2.gz RRSOUPVPFREUEZ-AWVRMFGXSA-N 1 0 449.639 5.108 40 30 IKEBRO CC(C)Cc1ccc(C[NH+]2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)s1 ZINC000585295111 569583187 /nfs/dbraw/zinc/58/31/87/569583187.db2.gz MBVUHOBVIBBEHE-UHFFFAOYSA-N 1 0 437.638 5.793 40 30 IKEBRO CC(C)[N+](C)(CC#C[C@]1(C)CC[C@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000001804884 519830310 /nfs/dbraw/zinc/83/03/10/519830310.db2.gz XMLJZMMZIZSGTD-DUHDXAHJSA-N 1 0 432.628 6.143 40 30 IKEBRO CCCCCCCCC[C@@]1(O)[C@@H](C)[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1CCC ZINC000101029648 520032104 /nfs/dbraw/zinc/03/21/04/520032104.db2.gz MEFGTSQMHVIFOC-RLIQFMLLSA-N 1 0 435.696 7.996 40 30 IKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1cc(Cl)c(Cl)cc1C ZINC000100691494 520032986 /nfs/dbraw/zinc/03/29/86/520032986.db2.gz IYWUWJMCFIKXAN-RUZDIDTESA-N 1 0 444.531 8.358 40 30 IKEBRO CCN(CC)c1ccc(/C=N/c2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000057527918 520882591 /nfs/dbraw/zinc/88/25/91/520882591.db2.gz VHORGBOCHKIKPA-QUPMIFSKSA-N 1 0 426.608 5.606 40 30 IKEBRO CC[N@@H+]1CC[C@](O)(/C=C\c2ccc(Cl)cc2)[C@H](C(=O)C=Cc2ccc(Cl)cc2)C1 ZINC000078067316 521723803 /nfs/dbraw/zinc/72/38/03/521723803.db2.gz PYGIJQFAQRQZHN-DLZCBCSVSA-N 1 0 430.375 5.362 40 30 IKEBRO N#Cc1cccc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)c(-c5cc6ccccc6s5)ccc43)C2)c1 ZINC000020503201 526705728 /nfs/dbraw/zinc/70/57/28/526705728.db2.gz BPYQBMWTULDTHV-RBBKRZOGSA-N 1 0 437.568 5.221 40 30 biogenic,in-vitro IKEBRO Cc1ccc(N/C(=[NH+]/c2ccc(C)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1 ZINC000003145412 555891747 /nfs/dbraw/zinc/89/17/47/555891747.db2.gz LYPHGUZTPGCWFX-UHFFFAOYSA-N 1 0 428.620 7.794 40 30 IKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000035164402 555937831 /nfs/dbraw/zinc/93/78/31/555937831.db2.gz XVCZZTNVZCSBSX-XMMPIXPASA-N 1 0 442.644 5.561 40 30 IKEBRO CCOc1ccc(NC/C(Nc2ccc(OCC)cc2)=[NH+]/c2ccc(OCC)cc2)cc1 ZINC000004235300 555977848 /nfs/dbraw/zinc/97/78/48/555977848.db2.gz UKRIPEKAGQYKIX-UHFFFAOYSA-N 1 0 433.552 6.137 40 30 IKEBRO C[C@]12CC[C@H]3[C@@H](CC=C4C=C([NH+]5CCCCC5)CC[C@@]43C)[C@@H]1C/C(=C\N1CCCCC1)C2=O ZINC000004744041 556009202 /nfs/dbraw/zinc/00/92/02/556009202.db2.gz NCJGURLTEUXPIK-MPGSEUOJSA-N 1 0 448.695 6.478 40 30 IKEBRO c1ccc(C2=C/C(=N\OCC[NH+]3CCCC3)C[C@@H](c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000005104029 556032269 /nfs/dbraw/zinc/03/22/69/556032269.db2.gz INXREGQZIJKRLL-XIUCIEDOSA-N 1 0 436.599 6.510 40 30 IKEBRO CC(=N/N(Cc1ccccc1)c1ccccc1)/C(C)=[NH+]\N(Cc1ccccc1)c1ccccc1 ZINC000031671940 556525513 /nfs/dbraw/zinc/52/55/13/556525513.db2.gz SOLCRAFWRRSRRT-WVMMTVHUSA-N 1 0 446.598 7.152 40 30 IKEBRO C=CCOc1c(Br)cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1OC ZINC000013914025 556662048 /nfs/dbraw/zinc/66/20/48/556662048.db2.gz DAFRVSKAYITVMD-SCUMNGBJSA-N 1 0 434.418 5.717 40 30 IKEBRO O=C(C[n+]1ccc(NC(=O)c2ccccc2)c2ccccc21)c1ccc(Br)cc1 ZINC000001955995 556798086 /nfs/dbraw/zinc/79/80/86/556798086.db2.gz AMBXNKMSKOUVPR-UHFFFAOYSA-O 1 0 446.324 5.025 40 30 IKEBRO C=C[C@H]1C[N@H+]2CC[C@@H]1C[C@H]2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc21 ZINC000002464543 556801736 /nfs/dbraw/zinc/80/17/36/556801736.db2.gz VMOSPCSOWBEFCJ-YCULYRLHSA-N 1 0 428.532 5.038 40 30 IKEBRO CCOC(=O)c1sc(NC(=O)C[NH+](C2CCCCC2)C2CCCCC2)c(C#N)c1C ZINC000408582097 557044976 /nfs/dbraw/zinc/04/49/76/557044976.db2.gz LVJKCVYCXYSWON-UHFFFAOYSA-N 1 0 431.602 5.011 40 30 IKEBRO CCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000102568161 557303721 /nfs/dbraw/zinc/30/37/21/557303721.db2.gz CMCMEIFNRCDGQU-UHFFFAOYSA-N 1 0 444.830 7.294 40 30 IKEBRO CCCCCCCCCCCCCCCCCC[n+]1cccc(C(=O)N2CCOCC2)c1 ZINC000104053225 557319490 /nfs/dbraw/zinc/31/94/90/557319490.db2.gz JRKMEOGMTDAFRP-UHFFFAOYSA-N 1 0 445.712 6.708 40 30 IKEBRO CC[N@@H+]1CC[C@](O)(/C=C\c2ccc(C(C)C)cc2)[C@H](C(=O)C=Cc2ccc(C(C)C)cc2)C1 ZINC000104318261 557324922 /nfs/dbraw/zinc/32/49/22/557324922.db2.gz WZLWYHADODLHEK-RKYSAJCHSA-N 1 0 445.647 6.302 40 30 IKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1ccc(Cl)cc1Cl ZINC000104321276 557325226 /nfs/dbraw/zinc/32/52/26/557325226.db2.gz MXJISMJMVXUHIX-DEOSSOPVSA-N 1 0 430.504 8.050 40 30 IKEBRO COc1ccc2[nH]c(C[NH+]3CCC(c4csc(Nc5cc(C#N)ccn5)n4)CC3)cc2c1 ZINC000585295336 568632185 /nfs/dbraw/zinc/63/21/85/568632185.db2.gz VSHTUYGJXHFQAS-UHFFFAOYSA-N 1 0 444.564 5.023 40 30 IKEBRO CCCCc1ccc(C[NH+]2CCC(c3cccc(Nc4ccc(C#N)nc4)n3)CC2)s1 ZINC000585294323 568632656 /nfs/dbraw/zinc/63/26/56/568632656.db2.gz PNRGUJNETNCNIO-UHFFFAOYSA-N 1 0 431.609 5.876 40 30 IKEBRO CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC[NH+]3CCCCC3)n2)cc1 ZINC000006090115 568821933 /nfs/dbraw/zinc/82/19/33/568821933.db2.gz HFWWEJZKHMIBEY-UHFFFAOYSA-N 1 0 443.616 6.264 40 30 IKEBRO O=C(CCCOc1ccc(Cl)cc1Cl)/N=C1\N=C2C=CC=CN2Cc2ccccc21 ZINC000102942301 568890416 /nfs/dbraw/zinc/89/04/16/568890416.db2.gz YTSUVXHCOXETFC-VYIQYICTSA-N 1 0 440.330 5.423 40 30 IKEBRO C=CCNC(=O)C1(Cc2cccc(-c3ccccc3C)c2)CC[NH+](Cc2ccccn2)CC1 ZINC000257296966 569278348 /nfs/dbraw/zinc/27/83/48/569278348.db2.gz RFFGFRJZISBDJG-UHFFFAOYSA-N 1 0 439.603 5.184 40 30 IKEBRO COc1ccc(CN(CCC#N)CC[C@@]2(c3ccccc3)C[C@@H](C)[N@H+](C)C[C@H]2C)cc1OC ZINC000008926026 569292473 /nfs/dbraw/zinc/29/24/73/569292473.db2.gz RRSOUPVPFREUEZ-MVOZIGHISA-N 1 0 449.639 5.108 40 30 IKEBRO N#Cc1cnc(Nc2cccc([C@H]3CCC[N@@H+]3Cc3ccccc3OC3CCCC3)n2)s1 ZINC000585294701 569583040 /nfs/dbraw/zinc/58/30/40/569583040.db2.gz UGBDLTHGKSERSU-JOCHJYFZSA-N 1 0 445.592 5.812 40 30 IKEBRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](OC(=O)Oc1ccccc1)c1ccnc2ccc(OC)cc21 ZINC000095871229 123396404 /nfs/dbraw/zinc/39/64/04/123396404.db2.gz QYPJZCMPIALCAQ-KBFVSZBXSA-N 1 0 444.531 5.397 40 30 IKEBRO Brc1cccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000012464513 518217707 /nfs/dbraw/zinc/21/77/07/518217707.db2.gz WCKHDOFNDAMKOH-ONUIUJJFSA-N 1 0 432.365 5.171 40 30 IKEBRO C(=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)\c1cccc(Oc2ccccc2)c1 ZINC000012464644 518381196 /nfs/dbraw/zinc/38/11/96/518381196.db2.gz ULCLEKMRWRWIDI-VAMRJTSQSA-N 1 0 445.566 6.200 40 30 IKEBRO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CN(Cc1cc2ccccc2o1)Cc1cc2ccccc2o1 ZINC000020462752 519300865 /nfs/dbraw/zinc/30/08/65/519300865.db2.gz OTZLGHULPFHRHI-AWRGLXIESA-N 1 0 426.560 6.078 40 30 biogenic,in-vitro IKEBRO CCCCCCCCCCCCCCCCCC1=[NH+]n2c(nc3cnc4ccccc4c32)C1 ZINC000059662833 519992994 /nfs/dbraw/zinc/99/29/94/519992994.db2.gz SOJJKRWIGKCLFX-UHFFFAOYSA-N 1 0 446.683 8.606 40 30 IKEBRO CCCCCCCCCC[C@H](C[N+](C)(C)C/C=C/c1ccccc1)[C@H](O)c1ccccc1 ZINC000104333499 520025681 /nfs/dbraw/zinc/02/56/81/520025681.db2.gz CREBIZUUDAOAQZ-XBBLYXKXSA-N 1 0 436.704 7.657 40 30 IKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1cc(Cl)ccc1OC ZINC000104174119 520032922 /nfs/dbraw/zinc/03/29/22/520032922.db2.gz SJKFTRYJCASSJE-DEOSSOPVSA-N 1 0 426.085 7.405 40 30 IKEBRO CCCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(OC)c1 ZINC000102562086 520035882 /nfs/dbraw/zinc/03/58/82/520035882.db2.gz YUSSEUVNFHUYLB-UHFFFAOYSA-N 1 0 434.418 6.487 40 30 IKEBRO CCN(CC)c1ccc(/C=C2/C[N+](C)(C)C/C(=C/c3ccc(N(CC)CC)cc3)C2=O)cc1 ZINC000031830006 520880862 /nfs/dbraw/zinc/88/08/62/520880862.db2.gz YMIJXUMZUAPUNM-DQIQZUARSA-N 1 0 446.659 5.505 40 30 IKEBRO CC[C@](C#N)(CCC[C@@H]([NH3+])CCc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1 ZINC000060249011 523450333 /nfs/dbraw/zinc/45/03/33/523450333.db2.gz FXLNXOBHZFCAMR-QFQXNSOFSA-N 1 0 440.584 5.023 40 30 IKEBRO Cc1ccc(S(=O)(=O)ON=C2C[C@@H](c3ccccc3)[NH+](C)[C@H](c3ccccc3)C2)cc1 ZINC000073336585 525623930 /nfs/dbraw/zinc/62/39/30/525623930.db2.gz MTAKRODIHJFYMH-DQEYMECFSA-N 1 0 434.561 5.265 40 30 IKEBRO C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[N@@H+]1CCCC[C@@H]1C ZINC000009186722 555510081 /nfs/dbraw/zinc/51/00/81/555510081.db2.gz KXDYHZVEOJTNPL-VALHTMQASA-N 1 0 441.656 6.539 40 30 IKEBRO N#CC(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000003991118 555952105 /nfs/dbraw/zinc/95/21/05/555952105.db2.gz MEEJEEVTIVAOJP-UHFFFAOYSA-N 1 0 445.006 5.913 40 30 in-vitro IKEBRO CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=N\CCC[NH+]5CCCC5)[C@@]4(C)CC[C@@H]32)C1 ZINC000004808204 556012775 /nfs/dbraw/zinc/01/27/75/556012775.db2.gz GHSYWLKHFMASTM-SWTXWOMWSA-N 1 0 440.672 5.808 40 30 in-vitro IKEBRO O=C(/C(=C/c1ccc2c(c1)OCO2)c1ccccc1)c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000008627256 556193823 /nfs/dbraw/zinc/19/38/23/556193823.db2.gz LFXXYWDJQRZCLJ-XIEYBQDHSA-N 1 0 441.527 5.313 40 30 IKEBRO CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=N\CCC[NH+]5CCCC5)[C@@]4(C)CC[C@@H]32)C1 ZINC000031283093 556521599 /nfs/dbraw/zinc/52/15/99/556521599.db2.gz GHSYWLKHFMASTM-BKNJDSQYSA-N 1 0 440.672 5.808 40 30 IKEBRO O=C(C[n+]1cc(Br)cc2ccccc21)c1ccc(NC(=O)c2ccccc2)cc1 ZINC000001950805 556798099 /nfs/dbraw/zinc/79/80/99/556798099.db2.gz BXFCFKYNCQEGKN-UHFFFAOYSA-O 1 0 446.324 5.025 40 30 IKEBRO CC(C)[N+](C)(CC#C[C@@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000004029545 556818355 /nfs/dbraw/zinc/81/83/55/556818355.db2.gz XMLJZMMZIZSGTD-QZGKZKIESA-N 1 0 432.628 6.143 40 30 IKEBRO COc1ccc([NH+]=C(Nc2ccc(I)cc2)c2ccccc2)cc1 ZINC000016216891 557153710 /nfs/dbraw/zinc/15/37/10/557153710.db2.gz HJQZDVJAVFNKDN-UHFFFAOYSA-N 1 0 428.273 5.490 40 30 IKEBRO CCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C\c2ccccc2)cc1 ZINC000100028658 557237603 /nfs/dbraw/zinc/23/76/03/557237603.db2.gz NPLISAHFBGJFLE-VHXPQNKSSA-N 1 0 434.732 9.406 40 30 IKEBRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1ccc2ccc3ccccc3c2c1 ZINC000100690898 557270058 /nfs/dbraw/zinc/27/00/58/557270058.db2.gz RAYKHTIOYFAODL-PMERELPUSA-N 1 0 433.680 8.269 40 30 IKEBRO CCCCCCCCCCCCc1cc(C[NH+](C)C)c(O)c(C(C)(C)CC(C)(C)C)c1 ZINC000100692442 557270150 /nfs/dbraw/zinc/27/01/50/557270150.db2.gz OWGNCEADHKHWAM-UHFFFAOYSA-N 1 0 431.749 8.631 40 30 IKEBRO CCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000102568200 557303798 /nfs/dbraw/zinc/30/37/98/557303798.db2.gz IGVXOSMRXNZPLX-UHFFFAOYSA-N 1 0 438.381 6.236 40 30 IKEBRO CCN1c2ccccc2C(=O)C(=C(C)[NH+]=C2C=CC(=NNc3ccccc3)C(C)=C2C)C1=O ZINC000103462022 557315711 /nfs/dbraw/zinc/31/57/11/557315711.db2.gz GEZLFVYKPYVREM-DOJSKZQGSA-N 1 0 438.531 6.900 40 30 IKEBRO CCCCCCCCCCCCCCCCCC[N+]1(Cc2ccccc2)CCOCC1 ZINC000104171475 557321589 /nfs/dbraw/zinc/32/15/89/557321589.db2.gz HMEMMXGWWWKHHL-UHFFFAOYSA-N 1 0 430.741 8.295 40 30 IKEBRO CC[N@@H+]1CC[C@](O)(/C=C/c2ccc(C(C)C)cc2)[C@H](C(=O)C=Cc2ccc(C(C)C)cc2)C1 ZINC000104318265 557324899 /nfs/dbraw/zinc/32/48/99/557324899.db2.gz WZLWYHADODLHEK-MCHAKECOSA-N 1 0 445.647 6.302 40 30 IKEBRO CC[N@@H+]1CC[C@](O)(/C=C\c2ccc(C(C)C)cc2)[C@H](C(=O)C=Cc2ccc(C(C)C)cc2)C1 ZINC000104318255 557324930 /nfs/dbraw/zinc/32/49/30/557324930.db2.gz WZLWYHADODLHEK-WHQQEFSKSA-N 1 0 445.647 6.302 40 30 IKEBRO CCCCCCCCCCCCCCCCCC(=O)N(CCO)C(=O)C[n+]1ccccc1 ZINC000104367624 557325807 /nfs/dbraw/zinc/32/58/07/557325807.db2.gz VCRLVSKAHURRGU-UHFFFAOYSA-N 1 0 447.684 5.583 40 30 IKEBRO CC(C)Cc1ccc(C[NH+]2CCC(c3csc(Nc4cc(C#N)ccn4)n3)CC2)s1 ZINC000585295180 568632231 /nfs/dbraw/zinc/63/22/31/568632231.db2.gz OORQSXQUHUFYIF-UHFFFAOYSA-N 1 0 437.638 5.793 40 30 IKEBRO CC(C)Cc1ccc(C[NH+]2CCC(c3cccc(Nc4ccc(C#N)nc4)n3)CC2)s1 ZINC000585293437 568632914 /nfs/dbraw/zinc/63/29/14/568632914.db2.gz HLIXUZOTDUFMCA-UHFFFAOYSA-N 1 0 431.609 5.731 40 30 IKEBRO Cc1c2ccccc2[nH]c1C[N@@H+]1CCCC[C@@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585295086 568633004 /nfs/dbraw/zinc/63/30/04/568633004.db2.gz ZPNHYEPCIOGBQE-RUZDIDTESA-N 1 0 437.551 5.312 40 30 IKEBRO Cc1ccc([C@@H]2[C@H](Cc3ccccc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@@]2(C#N)C(N)=O)c(C)c1 ZINC000247860726 569270255 /nfs/dbraw/zinc/27/02/55/569270255.db2.gz FVNDPQVCVJFAHY-UMNYJUJISA-N 1 0 433.555 5.035 40 30 IKEBRO CCCCc1ccc(C[NH+]2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)s1 ZINC000585294764 569583625 /nfs/dbraw/zinc/58/36/25/569583625.db2.gz JTNSTUDLWSUNIH-UHFFFAOYSA-N 1 0 437.638 5.937 40 30 IKEBRO C/C(=N\c1cc([N+](=O)[O-])ccc1C)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000057481075 518472626 /nfs/dbraw/zinc/47/26/26/518472626.db2.gz PDSPHFYWCGATNH-SZXQPVLSSA-N 1 0 428.536 5.360 40 30 IKEBRO C=CCOc1c(Br)cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc1OC ZINC000016605747 519002051 /nfs/dbraw/zinc/00/20/51/519002051.db2.gz BDTPPUNEHVMTLT-SVIALIIXSA-N 1 0 434.418 5.861 40 30 IKEBRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([S+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118933470 519648508 /nfs/dbraw/zinc/64/85/08/519648508.db2.gz QQEZWWWECVMYAM-JZQQPFIGSA-N 1 0 431.794 8.274 40 30 IKEBRO CCCCCCCCN/C(=[NH+]\CCCCCCCC)SCc1cccc2ccccc21 ZINC000104388842 519970353 /nfs/dbraw/zinc/97/03/53/519970353.db2.gz OIFBUAHBBIAGPI-UHFFFAOYSA-N 1 0 440.741 8.740 40 30 IKEBRO CCCCCCCCCCCCCCCCCC[N+](C)(C)CCOCCOCCCC ZINC000100925728 519997490 /nfs/dbraw/zinc/99/74/90/519997490.db2.gz GXYHWRAMUDUHHY-UHFFFAOYSA-N 1 0 442.793 8.158 40 30 IKEBRO CCCCCCCCCCCCCCCCn1cc([C@H](O)C[NH+](C)C)c2ccccc21 ZINC000095763103 520004093 /nfs/dbraw/zinc/00/40/93/520004093.db2.gz RYGFJZXKJORPHO-MUUNZHRXSA-N 1 0 428.705 7.718 40 30 IKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000015415766 520493973 /nfs/dbraw/zinc/49/39/73/520493973.db2.gz NOUUKUPHMYYWFK-VWLOTQADSA-N 1 0 448.607 5.557 40 30 IKEBRO CCN1c2ccccc2SC1C=c1c(=O)c(=Cc2sc3ccccc3[n+]2CC)c1=O ZINC000001714888 521730997 /nfs/dbraw/zinc/73/09/97/521730997.db2.gz QGPLEIXNDHGZCL-UHFFFAOYSA-O 1 0 433.578 5.461 40 30 IKEBRO CC[C@](C#N)(CCC[C@H]([NH3+])CCc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1 ZINC000060249007 523450375 /nfs/dbraw/zinc/45/03/75/523450375.db2.gz FXLNXOBHZFCAMR-HFZDXXHNSA-N 1 0 440.584 5.023 40 30 IKEBRO c1ccc(Cn2c(-c3cccnc3)nnc2[S+](Cc2ccccc2)Cc2ccccc2)cc1 ZINC000012635888 526478535 /nfs/dbraw/zinc/47/85/35/526478535.db2.gz ZMZIBSCQBHDFJJ-UHFFFAOYSA-N 1 0 449.603 5.766 40 30 IKEBRO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)c1ccc2c(c1)CCCC2 ZINC000027300044 527193804 /nfs/dbraw/zinc/19/38/04/527193804.db2.gz PYOLCVIWQFDJKM-UHFFFAOYSA-N 1 0 426.367 5.457 40 30 IKEBRO C[C@@H](CCC[NH+](C)C)N=C(Nc1ccnc2cc(Cl)ccc21)c1ccc(Cl)cc1 ZINC000001640917 555707910 /nfs/dbraw/zinc/70/79/10/555707910.db2.gz XXETWMIQCOKGMT-INIZCTEOSA-N 1 0 429.395 5.940 40 30 IKEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C(C)C)cc1 ZINC000035164399 555937961 /nfs/dbraw/zinc/93/79/61/555937961.db2.gz SXPGLPUQFRPMGI-DEOSSOPVSA-N 1 0 428.617 5.387 40 30 IKEBRO CC1=CC([NH2+]Nc2ccccc2)=C(C(O)(C(F)(F)Cl)C(F)(F)Cl)C(C)(C)C1 ZINC000005065304 556030911 /nfs/dbraw/zinc/03/09/11/556030911.db2.gz PCAIZXFSAQUOMS-JUCPORTRSA-N 1 0 427.269 5.841 40 30 IKEBRO CC[N@@H+]1CC[C@](O)(/C=C/c2ccc(C(C)C)cc2)[C@H](C(=O)C=Cc2ccc(C(C)C)cc2)C1 ZINC000005845837 556067620 /nfs/dbraw/zinc/06/76/20/556067620.db2.gz WZLWYHADODLHEK-VOQUVXPZSA-N 1 0 445.647 6.302 40 30 IKEBRO CC(C)[N+](C)(CC#C[C@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000004029544 556818376 /nfs/dbraw/zinc/81/83/76/556818376.db2.gz XMLJZMMZIZSGTD-ZAGJEJMOSA-N 1 0 432.628 6.143 40 30 IKEBRO CCCCCCCC[NH2+]Cc1cc(Br)c(OCc2cccnc2)c(OC)c1 ZINC000105345561 557144091 /nfs/dbraw/zinc/14/40/91/557144091.db2.gz ZXLBIDIADKGASU-UHFFFAOYSA-N 1 0 435.406 5.882 40 30 IKEBRO CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1ccc(Cl)c(C)c1Cl ZINC000100691489 557270074 /nfs/dbraw/zinc/27/00/74/557270074.db2.gz NBYJNFIYEYZULS-XMMPIXPASA-N 1 0 444.531 8.358 40 30 IKEBRO CCCCCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1Cl ZINC000102561968 557303773 /nfs/dbraw/zinc/30/37/73/557303773.db2.gz OOUWOGDYPCSCKW-UHFFFAOYSA-N 1 0 438.837 7.132 40 30 IKEBRO CCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2F)c(OC)c1 ZINC000102568196 557303821 /nfs/dbraw/zinc/30/38/21/557303821.db2.gz CIHMZFDTUXHMIR-UHFFFAOYSA-N 1 0 438.381 6.236 40 30 IKEBRO CCCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1 ZINC000102561919 557303857 /nfs/dbraw/zinc/30/38/57/557303857.db2.gz OXSGMFBVBGARNH-UHFFFAOYSA-N 1 0 438.439 7.421 40 30 IKEBRO CCCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(OCC)c1 ZINC000102561988 557303866 /nfs/dbraw/zinc/30/38/66/557303866.db2.gz DPGDZFOMMDOMKE-UHFFFAOYSA-N 1 0 448.445 6.877 40 30 IKEBRO CCCCCCCCCCCCCCCCCCOC(=O)[C@H](N)Cc1ccc(O)cc1 ZINC000104268355 557323570 /nfs/dbraw/zinc/32/35/70/557323570.db2.gz OZSVSBMHEZAZTL-AREMUKBSSA-N 1 0 433.677 7.067 40 30 IKEBRO CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CC[NH+]5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918727 557493337 /nfs/dbraw/zinc/49/33/37/557493337.db2.gz LCHQKKCWNVVBHJ-LPCDCZLASA-N 1 0 441.656 5.552 40 30 IKEBRO CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1 ZINC000002003883 562925539 /nfs/dbraw/zinc/92/55/39/562925539.db2.gz KIRGLCXNEVICOG-SOFGYWHQSA-N 1 0 449.685 7.483 40 30 investigational IKEBRO O=C(C[n+]1c2ccccc2sc1SCN1CCCCCC1=O)c1ccc(Cl)cc1 ZINC000026441498 568877651 /nfs/dbraw/zinc/87/76/51/568877651.db2.gz LDCXKGLVRJDSMX-UHFFFAOYSA-N 1 0 446.017 5.177 40 30 IKEBRO C=CCNC(=O)C1(Cc2cccc(-c3ccccc3C)c2)CC[NH+](Cc2ccncc2)CC1 ZINC000257344903 569279980 /nfs/dbraw/zinc/27/99/80/569279980.db2.gz ZZCRRUALNYLIJH-UHFFFAOYSA-N 1 0 439.603 5.184 40 30 IKEBRO