smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c2c(cc3c1[C@@H](C/C(=N\O)C(CC=C(C)C)CC=C(C)C)[N@@H+](C)CC3)OCO2 ZINC000036035051 521886307 /nfs/dbraw/zinc/88/63/07/521886307.db2.gz DXIVGIUXGUGYMH-NBHLSZMOSA-N 1 1 428.573 5.502 40 30 IKEBMO CC[C@@]1(C)C[C@@](CC/[NH+]=C/c2ccc(OC)c(OC)c2)(c2ccccc2OC)CCO1 ZINC000004951104 556825582 /nfs/dbraw/zinc/82/55/82/556825582.db2.gz HXQQXLYXXSIJSC-RPJMPTQPSA-N 1 1 425.569 5.439 40 30 IKEBMO COc1c2c(cc3c1[C@@H](CC(/C=C\[C@@H]1C(C)=CCCC1(C)C)=N/O)[N@@H+](C)CC3)OCO2 ZINC000108234789 557168518 /nfs/dbraw/zinc/16/85/18/557168518.db2.gz SVSPODGIYWQUSW-ROTSNUHVSA-N 1 1 426.557 5.112 40 30 IKEBMO N#CC1(c2ccc(NC(=O)[C@H]3CCC[N@@H+](Cc4ccc(Cl)cc4Cl)C3)cc2)CC1 ZINC000225907524 557790454 /nfs/dbraw/zinc/79/04/54/557790454.db2.gz JCWYTDPPMGLNBY-KRWDZBQOSA-N 1 1 428.363 5.399 40 30 IKEBMO N#CC1(c2ccc(NC(=O)[C@H]3CCC[N@H+](Cc4ccc(Cl)cc4Cl)C3)cc2)CC1 ZINC000225907524 557790458 /nfs/dbraw/zinc/79/04/58/557790458.db2.gz JCWYTDPPMGLNBY-KRWDZBQOSA-N 1 1 428.363 5.399 40 30 IKEBMO CCCCc1ccc(C[N@H+]2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)s1 ZINC000585293767 568632373 /nfs/dbraw/zinc/63/23/73/568632373.db2.gz LZBWPZJJALWKKF-DEOSSOPVSA-N 1 1 446.624 5.927 40 30 IKEBMO Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCC[N@@H+]2Cc2ccc(CC(C)C)s2)n1 ZINC000585293556 568632973 /nfs/dbraw/zinc/63/29/73/568632973.db2.gz ITSBQRVNKHGDOV-DEOSSOPVSA-N 1 1 446.624 5.783 40 30 IKEBMO Cc1c2ccccc2[nH]c1C[N@H+]1CCCC[C@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585295087 568633104 /nfs/dbraw/zinc/63/31/04/568633104.db2.gz ZPNHYEPCIOGBQE-VWLOTQADSA-N 1 1 437.551 5.312 40 30 IKEBMO Cn1cc(C[N@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c2cc(F)ccc21 ZINC000585294733 568633151 /nfs/dbraw/zinc/63/31/51/568633151.db2.gz IOLVYNHEVUDIKJ-DEOSSOPVSA-N 1 1 426.499 5.060 40 30 IKEBMO C=CCSc1ccccc1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000219805931 568884842 /nfs/dbraw/zinc/88/48/42/568884842.db2.gz ZIGDYGGDWQMASP-UHFFFAOYSA-N 1 1 428.601 5.512 40 30 IKEBMO CC[N@H+]1CC[C@](O)(/C=C/c2ccc(Cl)cc2)[C@H](C(=O)C=Cc2ccc(Cl)cc2)C1 ZINC000078067318 521723791 /nfs/dbraw/zinc/72/37/91/521723791.db2.gz PYGIJQFAQRQZHN-ZPWPZQHKSA-N 1 1 430.375 5.362 40 30 IKEBMO COc1c2c(cc3c1[C@H](C/C(=N\O)C(CC=C(C)C)CC=C(C)C)[N@@H+](C)CC3)OCO2 ZINC000036035052 521888348 /nfs/dbraw/zinc/88/83/48/521888348.db2.gz DXIVGIUXGUGYMH-QRUUQNQBSA-N 1 1 428.573 5.502 40 30 IKEBMO 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 525865332 /nfs/dbraw/zinc/86/53/32/525865332.db2.gz FVNDPQVCVJFAHY-ODNCNNFYSA-N 1 1 433.555 5.035 40 30 IKEBMO N#Cc1cccc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(-c5cc6ccccc6s5)c43)C2)c1 ZINC000020503405 526704619 /nfs/dbraw/zinc/70/46/19/526704619.db2.gz GOZYSCIQDPWWES-RBBKRZOGSA-N 1 1 437.568 5.221 40 30 biogenic,in-vitro IKEBMO Nc1[nH+]cc(-c2ccc(Br)cc2)n1/N=C/c1ccc(OCc2ccccc2)cc1 ZINC000006143336 527562979 /nfs/dbraw/zinc/56/29/79/527562979.db2.gz PWOZSCMITWWHQT-MZJWZYIUSA-N 1 1 447.336 5.356 40 30 IKEBMO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc21 ZINC000009360091 555559979 /nfs/dbraw/zinc/55/99/79/555559979.db2.gz VMOSPCSOWBEFCJ-KBCVXPAYSA-N 1 1 428.532 5.038 40 30 IKEBMO Cc1ccc(Sc2ccc(/C=N/c3sc4c(c3C#N)CC[N@@H+](C)C4)cc2[N+](=O)[O-])cc1 ZINC000032124885 556534096 /nfs/dbraw/zinc/53/40/96/556534096.db2.gz WVKHAQUXYLQWEN-DHRITJCHSA-N 1 1 448.573 5.726 40 30 IKEBMO Cc1ccc(Sc2ccc(/C=N/c3sc4c(c3C#N)CC[N@H+](C)C4)cc2[N+](=O)[O-])cc1 ZINC000032124885 556534100 /nfs/dbraw/zinc/53/41/00/556534100.db2.gz WVKHAQUXYLQWEN-DHRITJCHSA-N 1 1 448.573 5.726 40 30 IKEBMO CC(=N\N(Cc1ccccc1)c1ccccc1)/C(C)=[NH+]\N(Cc1ccccc1)c1ccccc1 ZINC000017991401 556681215 /nfs/dbraw/zinc/68/12/15/556681215.db2.gz SOLCRAFWRRSRRT-IEPGDLOPSA-N 1 1 446.598 7.152 40 30 IKEBMO C[N@@H+]1CCc2c(C#N)c(/N=C/c3cn(CCOc4ccccc4)c4ccccc34)sc2C1 ZINC000409207874 556997003 /nfs/dbraw/zinc/99/70/03/556997003.db2.gz BVAZTASOQGRRRY-LQKURTRISA-N 1 1 440.572 5.392 40 30 IKEBMO C[N@H+]1CCc2c(C#N)c(/N=C/c3cn(CCOc4ccccc4)c4ccccc34)sc2C1 ZINC000409207874 556997005 /nfs/dbraw/zinc/99/70/05/556997005.db2.gz BVAZTASOQGRRRY-LQKURTRISA-N 1 1 440.572 5.392 40 30 IKEBMO CCCCCCCCCCCCN1CCC[N@@H+](CCCCCCCCCCCC)CC1 ZINC000104181671 557321653 /nfs/dbraw/zinc/32/16/53/557321653.db2.gz IOSLBCRXMOCGLT-UHFFFAOYSA-N 1 1 436.813 8.836 40 30 IKEBMO CCCCCCCCCCCCCCCCCCOC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000104268361 557323554 /nfs/dbraw/zinc/32/35/54/557323554.db2.gz OZSVSBMHEZAZTL-SANMLTNESA-N 1 1 433.677 7.067 40 30 IKEBMO N#CC1(c2ccc(NC(=O)[C@@H]3CCC[N@@H+](Cc4ccc(Cl)cc4Cl)C3)cc2)CC1 ZINC000225907506 557790562 /nfs/dbraw/zinc/79/05/62/557790562.db2.gz JCWYTDPPMGLNBY-QGZVFWFLSA-N 1 1 428.363 5.399 40 30 IKEBMO N#CC1(c2ccc(NC(=O)[C@@H]3CCC[N@H+](Cc4ccc(Cl)cc4Cl)C3)cc2)CC1 ZINC000225907506 557790564 /nfs/dbraw/zinc/79/05/64/557790564.db2.gz JCWYTDPPMGLNBY-QGZVFWFLSA-N 1 1 428.363 5.399 40 30 IKEBMO N#CC1(c2ccc(NC(=O)[C@H]3CCC[N@@H+](Cc4c(Cl)cccc4Cl)C3)cc2)CC1 ZINC000225910588 557790979 /nfs/dbraw/zinc/79/09/79/557790979.db2.gz RAWXEADGABMIPZ-INIZCTEOSA-N 1 1 428.363 5.399 40 30 IKEBMO N#CC1(c2ccc(NC(=O)[C@H]3CCC[N@H+](Cc4c(Cl)cccc4Cl)C3)cc2)CC1 ZINC000225910588 557790984 /nfs/dbraw/zinc/79/09/84/557790984.db2.gz RAWXEADGABMIPZ-INIZCTEOSA-N 1 1 428.363 5.399 40 30 IKEBMO CCCCc1ccc(C[N@H+]2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)s1 ZINC000585293770 568633160 /nfs/dbraw/zinc/63/31/60/568633160.db2.gz LZBWPZJJALWKKF-XMMPIXPASA-N 1 1 446.624 5.927 40 30 IKEBMO N#Cc1ccc(Nc2cccc([C@@H]3CCC[N@H+]3Cc3ccccc3OC3CCCC3)n2)cn1 ZINC000585292896 568633226 /nfs/dbraw/zinc/63/32/26/568633226.db2.gz AZHGXZOSMNVQEK-VWLOTQADSA-N 1 1 439.563 5.750 40 30 IKEBMO C=C(C)Cn1nc(C)c(-c2cc(C(=O)Nc3ccc(C[NH+]4CCCCCC4)cc3)[nH]n2)c1C ZINC000019578009 568854638 /nfs/dbraw/zinc/85/46/38/568854638.db2.gz HYXDGZMPTMQBRL-UHFFFAOYSA-N 1 1 446.599 5.094 40 30 IKEBMO CC(C)Cc1ccc(C[N@@H+]2CCCC[C@H]2c2csc(Nc3ccc(C#N)nc3)n2)s1 ZINC000585295062 569583177 /nfs/dbraw/zinc/58/31/77/569583177.db2.gz YTZWJYKCTCEADQ-QFIPXVFZSA-N 1 1 437.638 6.141 40 30 IKEBMO CC(C)Cc1ccc(C[N@H+]2CCCC[C@H]2c2csc(Nc3ccc(C#N)nc3)n2)s1 ZINC000585295062 569583178 /nfs/dbraw/zinc/58/31/78/569583178.db2.gz YTZWJYKCTCEADQ-QFIPXVFZSA-N 1 1 437.638 6.141 40 30 IKEBMO C/[NH+]=C1\Sc2nc3c(cc2CN1C1CCCCC1)c(C(C)(C)C)nn3-c1ccccc1 ZINC000013566147 518573807 /nfs/dbraw/zinc/57/38/07/518573807.db2.gz BHLZWBSISMQIQR-LCUIJRPUSA-N 1 1 433.625 5.944 40 30 IKEBMO Cc1ccc(S(=O)(=O)ON=C2C[C@H](c3ccccc3)[N@H+](C)[C@H](c3ccccc3)C2)cc1 ZINC000073336581 525623177 /nfs/dbraw/zinc/62/31/77/525623177.db2.gz MTAKRODIHJFYMH-PLQXJYEYSA-N 1 1 434.561 5.265 40 30 IKEBMO N=C(Nc1cccc2ccccc21)SCCCSC(=[NH2+])Nc1cccc2ccccc21 ZINC000001668754 555708926 /nfs/dbraw/zinc/70/89/26/555708926.db2.gz VJUGJMXYRZJXSZ-UHFFFAOYSA-N 1 1 444.629 6.843 40 30 IKEBMO CC[N@H+]1CC[C@](O)(/C=C/c2ccc(Cl)cc2)[C@H](C(=O)C=Cc2ccc(Cl)cc2)C1 ZINC000005849346 556067824 /nfs/dbraw/zinc/06/78/24/556067824.db2.gz PYGIJQFAQRQZHN-WZAKKFEMSA-N 1 1 430.375 5.362 40 30 IKEBMO N#CC1(c2ccc(NC(=O)[C@@H]3CCC[N@@H+](Cc4c(Cl)cccc4Cl)C3)cc2)CC1 ZINC000225910568 557790969 /nfs/dbraw/zinc/79/09/69/557790969.db2.gz RAWXEADGABMIPZ-MRXNPFEDSA-N 1 1 428.363 5.399 40 30 IKEBMO N#CC1(c2ccc(NC(=O)[C@@H]3CCC[N@H+](Cc4c(Cl)cccc4Cl)C3)cc2)CC1 ZINC000225910568 557790971 /nfs/dbraw/zinc/79/09/71/557790971.db2.gz RAWXEADGABMIPZ-MRXNPFEDSA-N 1 1 428.363 5.399 40 30 IKEBMO N#Cc1cccc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)c(/C=C/c5ccc(Cl)cc5)ccc43)C2)c1 ZINC000004237344 560197780 /nfs/dbraw/zinc/19/77/80/560197780.db2.gz CCTULZMIHFXVFQ-YYLDKTNSSA-N 1 1 441.962 5.163 40 30 biogenic,in-vitro IKEBMO N#Cc1ccc(Nc2cccc([C@H]3CCC[N@H+]3Cc3ccccc3OC3CCCC3)n2)cn1 ZINC000585292890 568632917 /nfs/dbraw/zinc/63/29/17/568632917.db2.gz AZHGXZOSMNVQEK-RUZDIDTESA-N 1 1 439.563 5.750 40 30 IKEBMO N#Cc1cnc(Nc2cccc([C@@H]3CCC[N@H+]3Cc3ccccc3OC3CCCC3)n2)s1 ZINC000585294702 569583072 /nfs/dbraw/zinc/58/30/72/569583072.db2.gz UGBDLTHGKSERSU-QFIPXVFZSA-N 1 1 445.592 5.812 40 30 IKEBMO CC[N@H+]1CC[C@](O)(/C=C\c2ccc(Cl)cc2)[C@H](C(=O)C=Cc2ccc(Cl)cc2)C1 ZINC000078067315 521723485 /nfs/dbraw/zinc/72/34/85/521723485.db2.gz PYGIJQFAQRQZHN-HCYQNBKUSA-N 1 1 430.375 5.362 40 30 IKEBMO COc1c2c(cc3c1[C@@H](CC(/C=C/[C@@H]1C(C)=CCCC1(C)C)=N/O)[N@@H+](C)CC3)OCO2 ZINC000061992897 521884023 /nfs/dbraw/zinc/88/40/23/521884023.db2.gz SVSPODGIYWQUSW-HVWNZGRTSA-N 1 1 426.557 5.112 40 30 IKEBMO N#Cc1cccc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(/C=C/c5ccc(Cl)cc5)c43)C2)c1 ZINC000005439871 556803352 /nfs/dbraw/zinc/80/33/52/556803352.db2.gz FKLVFIYQJNKFQU-YYLDKTNSSA-N 1 1 441.962 5.163 40 30 biogenic,in-vitro IKEBMO CCCCCc1ccc(/C(C)=N/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000019626193 556831970 /nfs/dbraw/zinc/83/19/70/556831970.db2.gz BOZPRLZVGHUVLP-QCKNELIISA-N 1 1 439.647 6.551 40 30 IKEBMO Cc1c(/C=[NH+]/CCNc2cccc3ccccc32)c2cccc(C)c2n1Cc1ccccc1 ZINC000409030074 556927000 /nfs/dbraw/zinc/92/70/00/556927000.db2.gz CCGQJVMMOYJMSQ-AJBULDERSA-N 1 1 431.583 6.991 40 30 IKEBMO COc1cccc(/[NH+]=C(\C=C2N(C)c3ccccc3N2C)SCc2ccc(C)cc2)c1 ZINC000002619115 557128772 /nfs/dbraw/zinc/12/87/72/557128772.db2.gz WGYCIRSKDDMZLC-IMVLJIQESA-N 1 1 429.589 6.395 40 30 IKEBMO COc1ccc(CN(CCC#N)CC[C@@]2(c3ccccc3)C[C@@H](C)[N@@H+](C)C[C@@H]2C)cc1OC ZINC000013510505 557331976 /nfs/dbraw/zinc/33/19/76/557331976.db2.gz RRSOUPVPFREUEZ-SXDGJLEOSA-N 1 1 449.639 5.108 40 30 IKEBMO Cn1cc(C[N@@H+]2CCCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)c2ccccc21 ZINC000585295148 568632624 /nfs/dbraw/zinc/63/26/24/568632624.db2.gz NCSGTYHJDUWFQK-QFIPXVFZSA-N 1 1 428.565 5.372 40 30 IKEBMO Cn1cc(C[N@H+]2CCCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)c2ccccc21 ZINC000585295148 568632627 /nfs/dbraw/zinc/63/26/27/568632627.db2.gz NCSGTYHJDUWFQK-QFIPXVFZSA-N 1 1 428.565 5.372 40 30 IKEBMO N#Cc1ccc(Nc2nccc([C@H]3CCC[N@@H+]3Cc3ccccc3OC3CCCC3)n2)cn1 ZINC000585295083 568633236 /nfs/dbraw/zinc/63/32/36/568633236.db2.gz ZKAMLLNXPPJZCI-XMMPIXPASA-N 1 1 440.551 5.145 40 30 IKEBMO N#Cc1ccc(Nc2nccc([C@H]3CCC[N@H+]3Cc3ccccc3OC3CCCC3)n2)cn1 ZINC000585295083 568633238 /nfs/dbraw/zinc/63/32/38/568633238.db2.gz ZKAMLLNXPPJZCI-XMMPIXPASA-N 1 1 440.551 5.145 40 30 IKEBMO C=C(C)COc1cccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000020423812 568856182 /nfs/dbraw/zinc/85/61/82/568856182.db2.gz RLWFSUWHKGQWJS-UHFFFAOYSA-N 1 1 426.560 5.189 40 30 IKEBMO CC(C)Cc1ccc(C[N@@H+]2CCCC[C@@H]2c2csc(Nc3ccc(C#N)nc3)n2)s1 ZINC000585295061 569583180 /nfs/dbraw/zinc/58/31/80/569583180.db2.gz YTZWJYKCTCEADQ-JOCHJYFZSA-N 1 1 437.638 6.141 40 30 IKEBMO CC(C)Cc1ccc(C[N@H+]2CCCC[C@@H]2c2csc(Nc3ccc(C#N)nc3)n2)s1 ZINC000585295061 569583181 /nfs/dbraw/zinc/58/31/81/569583181.db2.gz YTZWJYKCTCEADQ-JOCHJYFZSA-N 1 1 437.638 6.141 40 30 IKEBMO N#Cc1cccc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)c(-c5cccc(C(F)(F)F)c5)ccc43)C2)c1 ZINC000020503178 526705251 /nfs/dbraw/zinc/70/52/51/526705251.db2.gz RUGKOQPXWACUPI-PZJWPPBQSA-N 1 1 449.476 5.025 40 30 biogenic,in-vitro IKEBMO CC[C@@]1(C)C[C@](CC/[NH+]=C/c2ccc(OC)c(OC)c2)(c2ccccc2OC)CCO1 ZINC000004951111 556825478 /nfs/dbraw/zinc/82/54/78/556825478.db2.gz HXQQXLYXXSIJSC-LCEKXPSXSA-N 1 1 425.569 5.439 40 30 IKEBMO O=C1C=CC(=[NH+]Nc2cccc(Cl)c2)C=C1C=Nc1ccc(Nc2ccccc2)cc1 ZINC000006473759 556833856 /nfs/dbraw/zinc/83/38/56/556833856.db2.gz URAKLIAEISKPMM-TUBCOXNZSA-N 1 1 426.907 7.955 40 30 IKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=N/c3ccc(N4CCOCC4)cc3)c2C)cc1 ZINC000408932634 556896195 /nfs/dbraw/zinc/89/61/95/556896195.db2.gz YMLQKWFCBRLHAI-VFCFBJKWSA-N 1 1 430.596 5.528 40 30 IKEBMO C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([NH+](CC)CC)cc3)c2C)SC1=S ZINC000408809792 557221370 /nfs/dbraw/zinc/22/13/70/557221370.db2.gz JDXONRJYOKWPFW-QNGOZBTKSA-N 1 1 425.623 5.328 40 30 IKEBMO Cn1cc(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c2cc(F)ccc21 ZINC000585294734 568632505 /nfs/dbraw/zinc/63/25/05/568632505.db2.gz IOLVYNHEVUDIKJ-XMMPIXPASA-N 1 1 426.499 5.060 40 30 IKEBMO N#Cc1ccc(Nc2nccc([C@@H]3CCC[N@@H+]3Cc3ccccc3OC3CCCC3)n2)cn1 ZINC000585295082 568632709 /nfs/dbraw/zinc/63/27/09/568632709.db2.gz ZKAMLLNXPPJZCI-DEOSSOPVSA-N 1 1 440.551 5.145 40 30 IKEBMO N#Cc1ccc(Nc2nccc([C@@H]3CCC[N@H+]3Cc3ccccc3OC3CCCC3)n2)cn1 ZINC000585295082 568632710 /nfs/dbraw/zinc/63/27/10/568632710.db2.gz ZKAMLLNXPPJZCI-DEOSSOPVSA-N 1 1 440.551 5.145 40 30 IKEBMO Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCC[N@@H+]2Cc2ccc(CC(C)C)s2)n1 ZINC000585293561 568632930 /nfs/dbraw/zinc/63/29/30/568632930.db2.gz ITSBQRVNKHGDOV-XMMPIXPASA-N 1 1 446.624 5.783 40 30 IKEBMO C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[N@H+]1CCCC[C@H]1C ZINC000009186723 568817824 /nfs/dbraw/zinc/81/78/24/568817824.db2.gz KXDYHZVEOJTNPL-JWJICDHNSA-N 1 1 441.656 6.539 40 30 IKEBMO 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 569270209 /nfs/dbraw/zinc/27/02/09/569270209.db2.gz FVNDPQVCVJFAHY-QPXUEMTLSA-N 1 1 433.555 5.035 40 30 IKEBMO COc1ccc(CN(CCC#N)CC[C@@]2(c3ccccc3)C[C@H](C)[N@@H+](C)C[C@H]2C)cc1OC ZINC000009070948 569293501 /nfs/dbraw/zinc/29/35/01/569293501.db2.gz RRSOUPVPFREUEZ-AWVRMFGXSA-N 1 1 449.639 5.108 40 30 IKEBMO CC[N@H+]1CC[C@](O)(/C=C\c2ccc(Cl)cc2)[C@H](C(=O)C=Cc2ccc(Cl)cc2)C1 ZINC000078067316 521723804 /nfs/dbraw/zinc/72/38/04/521723804.db2.gz PYGIJQFAQRQZHN-DLZCBCSVSA-N 1 1 430.375 5.362 40 30 IKEBMO N#Cc1cccc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)c(-c5cc6ccccc6s5)ccc43)C2)c1 ZINC000020503201 526705731 /nfs/dbraw/zinc/70/57/31/526705731.db2.gz BPYQBMWTULDTHV-RBBKRZOGSA-N 1 1 437.568 5.221 40 30 biogenic,in-vitro IKEBMO N=C(Nc1cccc2ccccc21)SCCSC(=[NH2+])Nc1cccc2ccccc21 ZINC000017289778 556674536 /nfs/dbraw/zinc/67/45/36/556674536.db2.gz KJGQCICIYQFVRU-UHFFFAOYSA-N 1 1 430.602 6.452 40 30 IKEBMO CC[C@]1(C)C[C@](CC/[NH+]=C/c2ccc(OC)c(OC)c2)(c2ccccc2OC)CCO1 ZINC000004951107 556825436 /nfs/dbraw/zinc/82/54/36/556825436.db2.gz HXQQXLYXXSIJSC-XAVRWRCASA-N 1 1 425.569 5.439 40 30 IKEBMO Brc1ccc(/[NH+]=C2/c3ccccc3CN2c2ccc(Br)cc2)cc1 ZINC000015023415 556977674 /nfs/dbraw/zinc/97/76/74/556977674.db2.gz YZMUYKYGGZVXSN-ATJXCDBQSA-N 1 1 442.154 6.310 40 30 IKEBMO 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 557324924 /nfs/dbraw/zinc/32/49/24/557324924.db2.gz WZLWYHADODLHEK-RKYSAJCHSA-N 1 1 445.647 6.302 40 30 IKEBMO Brc1ccc(N/C(=[NH+]\c2ccc(Br)cc2)c2ccccc2)cc1 ZINC000033450103 568866450 /nfs/dbraw/zinc/86/64/50/568866450.db2.gz SNZUCMSYBNEOMQ-UHFFFAOYSA-N 1 1 430.143 6.402 40 30 IKEBMO COc1ccc(CN(CCC#N)CC[C@@]2(c3ccccc3)C[C@@H](C)[N@@H+](C)C[C@H]2C)cc1OC ZINC000008926026 569292474 /nfs/dbraw/zinc/29/24/74/569292474.db2.gz RRSOUPVPFREUEZ-MVOZIGHISA-N 1 1 449.639 5.108 40 30 IKEBMO N#Cc1cnc(Nc2cccc([C@H]3CCC[N@H+]3Cc3ccccc3OC3CCCC3)n2)s1 ZINC000585294701 569583041 /nfs/dbraw/zinc/58/30/41/569583041.db2.gz UGBDLTHGKSERSU-JOCHJYFZSA-N 1 1 445.592 5.812 40 30 IKEBMO C=C[C@H]1CN2CC[C@H]1C[C@@H]2C[NH+](Cc1cc2ccccc2o1)Cc1cc2ccccc2o1 ZINC000020462752 519300879 /nfs/dbraw/zinc/30/08/79/519300879.db2.gz OTZLGHULPFHRHI-AWRGLXIESA-N 1 1 426.560 6.078 40 30 biogenic,in-vitro IKEBMO COc1ccc(N=CC2=CC(=[NH+]Nc3cccc(C(F)(F)F)c3)C=CC2=O)cc1OC ZINC000013477996 523464974 /nfs/dbraw/zinc/46/49/74/523464974.db2.gz RGNWKOXWJDMBQD-AFDPEFSASA-N 1 1 429.398 6.594 40 30 IKEBMO C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[N@H+]1CCCC[C@@H]1C ZINC000009186722 555510084 /nfs/dbraw/zinc/51/00/84/555510084.db2.gz KXDYHZVEOJTNPL-VALHTMQASA-N 1 1 441.656 6.539 40 30 IKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(CN=Nc3ccc(C(F)(F)F)cn3)c2C)cc1 ZINC000409099676 556796327 /nfs/dbraw/zinc/79/63/27/556796327.db2.gz RYHWEGQUXAKWMM-CCVNUDIWSA-N 1 1 429.490 5.800 40 30 IKEBMO CC[C@]1(C)C[C@@](CC/[NH+]=C/c2ccc(OC)c(OC)c2)(c2ccccc2OC)CCO1 ZINC000004951102 556825472 /nfs/dbraw/zinc/82/54/72/556825472.db2.gz HXQQXLYXXSIJSC-JPHMPOHMSA-N 1 1 425.569 5.439 40 30 IKEBMO C[N@@H+]1CCc2c(C#N)c(/N=C/c3ccc(OCc4c(F)cccc4Cl)cc3)sc2C1 ZINC000408600525 557064477 /nfs/dbraw/zinc/06/44/77/557064477.db2.gz CLXUUINVUNADMY-KKMKTNMSSA-N 1 1 439.943 5.730 40 30 IKEBMO C[N@H+]1CCc2c(C#N)c(/N=C/c3ccc(OCc4c(F)cccc4Cl)cc3)sc2C1 ZINC000408600525 557064481 /nfs/dbraw/zinc/06/44/81/557064481.db2.gz CLXUUINVUNADMY-KKMKTNMSSA-N 1 1 439.943 5.730 40 30 IKEBMO 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 557324905 /nfs/dbraw/zinc/32/49/05/557324905.db2.gz WZLWYHADODLHEK-MCHAKECOSA-N 1 1 445.647 6.302 40 30 IKEBMO 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 557324933 /nfs/dbraw/zinc/32/49/33/557324933.db2.gz WZLWYHADODLHEK-WHQQEFSKSA-N 1 1 445.647 6.302 40 30 IKEBMO Cn1cc(C[N@@H+]2CCCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)c2ccccc21 ZINC000585295147 568632926 /nfs/dbraw/zinc/63/29/26/568632926.db2.gz NCSGTYHJDUWFQK-JOCHJYFZSA-N 1 1 428.565 5.372 40 30 IKEBMO Cn1cc(C[N@H+]2CCCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)c2ccccc21 ZINC000585295147 568632927 /nfs/dbraw/zinc/63/29/27/568632927.db2.gz NCSGTYHJDUWFQK-JOCHJYFZSA-N 1 1 428.565 5.372 40 30 IKEBMO Cc1c2ccccc2[nH]c1C[N@H+]1CCCC[C@@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585295086 568633006 /nfs/dbraw/zinc/63/30/06/568633006.db2.gz ZPNHYEPCIOGBQE-RUZDIDTESA-N 1 1 437.551 5.312 40 30 IKEBMO 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 569270257 /nfs/dbraw/zinc/27/02/57/569270257.db2.gz FVNDPQVCVJFAHY-UMNYJUJISA-N 1 1 433.555 5.035 40 30 IKEBMO Clc1ccc(N[NH+]=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1Cl ZINC000012570215 526953794 /nfs/dbraw/zinc/95/37/94/526953794.db2.gz NGVWLDNEXCFHFR-MTDXEUNCSA-N 1 1 432.354 7.909 40 30 IKEBMO CC(C)COc1ccc(/C=N\c2sc3c(c2C#N)CC[N@@H+](C)C3)cc1Br ZINC000408604469 555974627 /nfs/dbraw/zinc/97/46/27/555974627.db2.gz USJCITWMBVMIQJ-RMORIDSASA-N 1 1 432.387 5.156 40 30 IKEBMO CC(C)COc1ccc(/C=N\c2sc3c(c2C#N)CC[N@H+](C)C3)cc1Br ZINC000408604469 555974631 /nfs/dbraw/zinc/97/46/31/555974631.db2.gz USJCITWMBVMIQJ-RMORIDSASA-N 1 1 432.387 5.156 40 30 IKEBMO 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 556067625 /nfs/dbraw/zinc/06/76/25/556067625.db2.gz WZLWYHADODLHEK-VOQUVXPZSA-N 1 1 445.647 6.302 40 30 IKEBMO COc1cc(/C=N\N2CC[NH+](Cc3ccc(C)cc3C)CC2)ccc1OCc1ccccc1 ZINC000028351273 556453093 /nfs/dbraw/zinc/45/30/93/556453093.db2.gz SOBZMVGVFNGCRI-CEUNXORHSA-N 1 1 443.591 5.043 40 30 IKEBMO Cc1c(/C=[NH+]/CCNc2cccc3ccccc32)c2cc(C)ccc2n1Cc1ccccc1 ZINC000409035738 556928521 /nfs/dbraw/zinc/92/85/21/556928521.db2.gz QDNCGGOSEPPVSV-AJBULDERSA-N 1 1 431.583 6.991 40 30 IKEBMO CCCCCCCCCCCCCCCCCCOC(=O)[C@H]([NH3+])Cc1ccc(O)cc1 ZINC000104268355 557323573 /nfs/dbraw/zinc/32/35/73/557323573.db2.gz OZSVSBMHEZAZTL-AREMUKBSSA-N 1 1 433.677 7.067 40 30 IKEBMO CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1 ZINC000002003883 562925541 /nfs/dbraw/zinc/92/55/41/562925541.db2.gz KIRGLCXNEVICOG-SOFGYWHQSA-N 1 1 449.685 7.483 40 30 investigational IKEBMO