smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@H+]1CCC[C@H](Nc2cc(C)nc(NC(=N)Nc3ccc(Cl)c(Cl)c3)n2)C1 ZINC000005650377 557666626 /nfs/dbraw/zinc/66/66/26/557666626.db2.gz ULEFBGMSKLBBKF-AWEZNQCLSA-N 1 1 422.364 4.046 40 30 HIEBMO COc1cc(/C=N\N2CC[NH+](Cc3ccccc3)CC2)ccc1OCc1ccccc1 ZINC000030819173 522004261 /nfs/dbraw/zinc/00/42/61/522004261.db2.gz JOUYRPQDDQPXSH-DIBXZPPDSA-N 1 1 415.537 4.426 40 30 HIEBMO C[C@@H](CCc1ccco1)[N@@H+](C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21 ZINC000004084816 560598561 /nfs/dbraw/zinc/59/85/61/560598561.db2.gz RFDZLHQISAXUIQ-YTRVSVCQSA-N 1 1 401.547 4.060 40 30 HIEBMO N#Cc1ccccc1C(=O)N1CCC[C@@]2(CCC[N@@H+]2Cc2cc(F)ccc2F)CC1 ZINC000585100341 568742131 /nfs/dbraw/zinc/74/21/31/568742131.db2.gz DKWSHFQLNZIDTH-XMMPIXPASA-N 1 1 409.480 4.497 40 30 HIEBMO N#Cc1ccc(Nc2cnc([C@@H]3CCCC[N@@H+]3Cc3cc4ccccc4[nH]3)cn2)cn1 ZINC000585294836 571305437 /nfs/dbraw/zinc/30/54/37/571305437.db2.gz VIFMKIVSMSPPLJ-QHCPKHFHSA-N 1 1 409.497 4.695 40 30 HIEBMO N#Cc1ccc(Nc2cnc([C@@H]3CCCC[N@H+]3Cc3cc4ccccc4[nH]3)cn2)cn1 ZINC000585294836 571305438 /nfs/dbraw/zinc/30/54/38/571305438.db2.gz VIFMKIVSMSPPLJ-QHCPKHFHSA-N 1 1 409.497 4.695 40 30 HIEBMO N#Cc1ccc(Nc2cnc([C@H]3CCCC[N@H+]3Cc3cccc4[nH]ccc43)cn2)cn1 ZINC000585294091 571305456 /nfs/dbraw/zinc/30/54/56/571305456.db2.gz NOFCAYWVRRHXSN-HSZRJFAPSA-N 1 1 409.497 4.695 40 30 HIEBMO CC[N@H+]1CC[C@](O)(/C=C\c2ccc(OC)cc2)[C@H](C(=O)C=Cc2ccc(OC)cc2)C1 ZINC000104300653 559160116 /nfs/dbraw/zinc/16/01/16/559160116.db2.gz JYLZSDOALDKVPO-ZMTLOXTHSA-N 1 1 421.537 4.072 40 30 HIEBMO N#Cc1ccccc1C(=O)N1CCC[C@]2(CCC[N@@H+]2Cc2cc(F)ccc2F)CC1 ZINC000585100340 568742173 /nfs/dbraw/zinc/74/21/73/568742173.db2.gz DKWSHFQLNZIDTH-DEOSSOPVSA-N 1 1 409.480 4.497 40 30 HIEBMO Cc1nc2sccn2c1C[N@@H+]1CCC[C@@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585293848 568746607 /nfs/dbraw/zinc/74/66/07/568746607.db2.gz BAOJFNBJSHKBIJ-LJQANCHMSA-N 1 1 415.526 4.447 40 30 HIEBMO Cc1nc2sccn2c1C[N@H+]1CCC[C@@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585293848 568746608 /nfs/dbraw/zinc/74/66/08/568746608.db2.gz BAOJFNBJSHKBIJ-LJQANCHMSA-N 1 1 415.526 4.447 40 30 HIEBMO N#Cc1ccc(Nc2nc([C@H]3CCC[N@@H+](Cc4cc5ccccc5[nH]4)C3)cs2)cn1 ZINC000585295446 571305446 /nfs/dbraw/zinc/30/54/46/571305446.db2.gz ZNXDTZAESJNVSV-KRWDZBQOSA-N 1 1 414.538 5.014 40 30 HIEBMO CCCc1ccc(C[N@@H+]2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1 ZINC000585294967 571307448 /nfs/dbraw/zinc/30/74/48/571307448.db2.gz WOOFJXHJGKSMQJ-QFIPXVFZSA-N 1 1 402.502 4.760 40 30 HIEBMO CCCc1ccc(C[N@H+]2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1 ZINC000585294967 571307449 /nfs/dbraw/zinc/30/74/49/571307449.db2.gz WOOFJXHJGKSMQJ-QFIPXVFZSA-N 1 1 402.502 4.760 40 30 HIEBMO CSc1ncc(C[NH+]2CCC(c3csc(Nc4cc(C#N)ccn4)n3)CC2)cn1 ZINC000585294511 559127154 /nfs/dbraw/zinc/12/71/54/559127154.db2.gz HHNZVRAZMFQKPO-UHFFFAOYSA-N 1 1 423.571 4.045 40 30 HIEBMO C=CCSc1nnc(NC(=O)[C@@H]2CCC[N@@H+](Cc3ccccc3Cl)C2)s1 ZINC000225855126 559272396 /nfs/dbraw/zinc/27/23/96/559272396.db2.gz IHMXTMCKWGILEU-CQSZACIVSA-N 1 1 408.980 4.320 40 30 HIEBMO C=CCSc1nnc(NC(=O)[C@@H]2CCC[N@H+](Cc3ccccc3Cl)C2)s1 ZINC000225855126 559272398 /nfs/dbraw/zinc/27/23/98/559272398.db2.gz IHMXTMCKWGILEU-CQSZACIVSA-N 1 1 408.980 4.320 40 30 HIEBMO COc1ccc2c(c1)C[C@@H](C1CCOCC1)[N@H+](Cc1ccc(C#CC(C)(C)O)cc1)C2 ZINC000019080867 569017674 /nfs/dbraw/zinc/01/76/74/569017674.db2.gz XTSYPLRYYGDBCB-SANMLTNESA-N 1 1 419.565 4.171 40 30 HIEBMO COc1ccc(Br)cc1C=NN1CC[NH+](Cc2ccc(C)cc2C)CC1 ZINC000254381451 569318510 /nfs/dbraw/zinc/31/85/10/569318510.db2.gz MTVLUKMEJBUQCQ-UHFFFAOYSA-N 1 1 416.363 4.226 40 30 HIEBMO C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]31)C2 ZINC000004027729 557505816 /nfs/dbraw/zinc/50/58/16/557505816.db2.gz NBZXMBPRBWXSSQ-BFRZSBEKSA-N 1 1 401.591 4.414 40 30 HIEBMO C=CCc1cc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccccc2OC)C3)cc(OC)c1O ZINC000012345140 568994775 /nfs/dbraw/zinc/99/47/75/568994775.db2.gz XZXGIGKXBWXAJW-WPUZRXDDSA-N 1 1 409.526 4.153 40 30 HIEBMO COc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@H+](Cc3cccc(C#N)c3)C2)cc1 ZINC000020503166 575369272 /nfs/dbraw/zinc/36/92/72/575369272.db2.gz MLZUPIUTHRVNEU-RBBKRZOGSA-N 1 1 411.505 4.015 40 30 biogenic,in-vitro HIEBMO C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000038855719 518942151 /nfs/dbraw/zinc/94/21/51/518942151.db2.gz WFIWBICZJRRGLW-GOSISDBHSA-N 1 1 411.933 4.107 40 30 HIEBMO O=[N+]([O-])c1cc(C=[NH+]Nc2ccccc2)ccc1N1CCN(c2ccccc2)CC1 ZINC000059488796 568708083 /nfs/dbraw/zinc/70/80/83/568708083.db2.gz HITOTSMANZKZJG-HKOYGPOVSA-N 1 1 401.470 4.367 40 30 HIEBMO N#Cc1ccc(Nc2cnc([C@H]3CCCC[N@H+]3Cc3ccc4[nH]ccc4c3)cn2)cn1 ZINC000585292826 571305362 /nfs/dbraw/zinc/30/53/62/571305362.db2.gz AWFIVJJHWJCIAM-HSZRJFAPSA-N 1 1 409.497 4.695 40 30 HIEBMO CCCCn1cc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)c(C)n1 ZINC000585294584 571307331 /nfs/dbraw/zinc/30/73/31/571307331.db2.gz SDTUNDQYPAEWQH-HXUWFJFHSA-N 1 1 421.574 4.796 40 30 HIEBMO CCCCn1cc(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)c(C)n1 ZINC000585294584 571307332 /nfs/dbraw/zinc/30/73/32/571307332.db2.gz SDTUNDQYPAEWQH-HXUWFJFHSA-N 1 1 421.574 4.796 40 30 HIEBMO COc1ccc(Br)cc1/C=N\N1CC[NH+](Cc2ccc(C)cc2C)CC1 ZINC000028351279 523491402 /nfs/dbraw/zinc/49/14/02/523491402.db2.gz MTVLUKMEJBUQCQ-UCQKPKSFSA-N 1 1 416.363 4.226 40 30 HIEBMO C[N@@H+]1CCc2c(C#N)c(/N=C/c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)sc2C1 ZINC000409209673 560694461 /nfs/dbraw/zinc/69/44/61/560694461.db2.gz HRGODLRTRKMDBT-BHGWPJFGSA-N 1 1 419.466 4.454 40 30 HIEBMO C[N@H+]1CCc2c(C#N)c(/N=C/c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)sc2C1 ZINC000409209673 560694462 /nfs/dbraw/zinc/69/44/62/560694462.db2.gz HRGODLRTRKMDBT-BHGWPJFGSA-N 1 1 419.466 4.454 40 30 HIEBMO N#Cc1cnc(Nc2cccc([C@H]3CCC[N@H+]3Cc3cc4ccccc4[nH]3)n2)s1 ZINC000585294368 571305433 /nfs/dbraw/zinc/30/54/33/571305433.db2.gz QGTZDEURNXOYJJ-HXUWFJFHSA-N 1 1 400.511 4.972 40 30 HIEBMO C=CCOc1c(Cl)cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1OC ZINC000033635757 568697702 /nfs/dbraw/zinc/69/77/02/568697702.db2.gz HHIDWVWZVYKALW-UHFFFAOYSA-N 1 1 416.974 4.407 40 30 HIEBMO Cc1nn(C(C)C)c(C)c1C[N@H+]1CCC[C@H]1c1cccc(Nc2ncc(C#N)s2)n1 ZINC000585293313 571310233 /nfs/dbraw/zinc/31/02/33/571310233.db2.gz FBHNGIAOWZWEAI-FQEVSTJZSA-N 1 1 421.574 4.885 40 30 HIEBMO C=CCOc1c(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)cccc1OC ZINC000012238110 568994308 /nfs/dbraw/zinc/99/43/08/568994308.db2.gz MNUGOMCEASOBHK-KEVCNVLYSA-N 1 1 409.526 4.283 40 30 HIEBMO N#Cc1ccc(Nc2cnc([C@@H]3CCCC[N@H+]3Cc3cccc4[nH]ccc43)cn2)cn1 ZINC000585294092 571305394 /nfs/dbraw/zinc/30/53/94/571305394.db2.gz NOFCAYWVRRHXSN-QHCPKHFHSA-N 1 1 409.497 4.695 40 30 HIEBMO COc1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000019942228 568585913 /nfs/dbraw/zinc/58/59/13/568585913.db2.gz CWGOLSFKPZXCKR-UHFFFAOYSA-N 1 1 403.507 4.439 40 30 HIEBMO COc1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)cc1 ZINC000019942228 568585914 /nfs/dbraw/zinc/58/59/14/568585914.db2.gz CWGOLSFKPZXCKR-UHFFFAOYSA-N 1 1 403.507 4.439 40 30 HIEBMO C=CCc1cc(C[N@H+]2[C@@H]3CC[C@H]2Cc2nc(N4CCCC4)ncc23)cc(OCC)c1O ZINC000019531814 569018237 /nfs/dbraw/zinc/01/82/37/569018237.db2.gz VWGIZZVVPDJXSR-SIKLNZKXSA-N 1 1 420.557 4.171 40 30 HIEBMO C=CCc1cc(C[N@@H+]2[C@@H]3CC[C@H]2Cc2nc(N4CCCC4)ncc23)cc(OCC)c1O ZINC000019531814 569018238 /nfs/dbraw/zinc/01/82/38/569018238.db2.gz VWGIZZVVPDJXSR-SIKLNZKXSA-N 1 1 420.557 4.171 40 30 HIEBMO N#Cc1cnc(Nc2cccc([C@@H]3CCC[N@H+]3Cc3cc4ccccc4[nH]3)n2)s1 ZINC000585294367 571305423 /nfs/dbraw/zinc/30/54/23/571305423.db2.gz QGTZDEURNXOYJJ-FQEVSTJZSA-N 1 1 400.511 4.972 40 30 HIEBMO N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@@H+](CCCc3ccccc3)C2)c1 ZINC000005413613 291269166 /nfs/dbraw/zinc/26/91/66/291269166.db2.gz CPJRYGCAQMWMTJ-LADGPHEKSA-N 1 1 409.533 4.439 40 30 biogenic,in-vitro HIEBMO N#Cc1ccc(Nc2cnc([C@@H]3CCCC[N@H+]3Cc3ccc4[nH]ccc4c3)cn2)cn1 ZINC000585292836 571305389 /nfs/dbraw/zinc/30/53/89/571305389.db2.gz AWFIVJJHWJCIAM-QHCPKHFHSA-N 1 1 409.497 4.695 40 30 HIEBMO CCCCn1cc(C[N@@H+]2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)c(C)n1 ZINC000585295018 559137988 /nfs/dbraw/zinc/13/79/88/559137988.db2.gz YENJMWSQVPJORT-QFIPXVFZSA-N 1 1 416.533 4.129 40 30 HIEBMO CCCCn1cc(C[N@H+]2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)c(C)n1 ZINC000585295018 559137990 /nfs/dbraw/zinc/13/79/90/559137990.db2.gz YENJMWSQVPJORT-QFIPXVFZSA-N 1 1 416.533 4.129 40 30 HIEBMO COCc1ccc(C[N@@H+]2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)o1 ZINC000585294023 568746628 /nfs/dbraw/zinc/74/66/28/568746628.db2.gz MVBCEXMULKKKHP-QFIPXVFZSA-N 1 1 418.501 4.262 40 30 HIEBMO COCc1ccc(C[N@H+]2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)o1 ZINC000585294023 568746629 /nfs/dbraw/zinc/74/66/29/568746629.db2.gz MVBCEXMULKKKHP-QFIPXVFZSA-N 1 1 418.501 4.262 40 30 HIEBMO C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@@H]31)C2 ZINC000012658953 558444670 /nfs/dbraw/zinc/44/46/70/558444670.db2.gz NBZXMBPRBWXSSQ-AVBLFOHTSA-N 1 1 401.591 4.414 40 30 HIEBMO CN(C)/C=[NH+]/c1cnc([C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)s1 ZINC000096305390 559108968 /nfs/dbraw/zinc/10/89/68/559108968.db2.gz HNPRIXYVMBGPJH-AHURVMIPSA-N 1 1 405.738 4.206 40 30 HIEBMO CN(C)/C=[NH+]/c1cnc([C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)s1 ZINC000096305391 559108999 /nfs/dbraw/zinc/10/89/99/559108999.db2.gz HNPRIXYVMBGPJH-IDTCLIEOSA-N 1 1 405.738 4.206 40 30 HIEBMO C[C@@H](CNc1oc(-c2ccc(Cl)cc2)nc1C#N)[NH+]1CCN(c2ccccc2)CC1 ZINC000101513974 569014031 /nfs/dbraw/zinc/01/40/31/569014031.db2.gz HMVFVFJRYNLXNK-KRWDZBQOSA-N 1 1 421.932 4.489 40 30 HIEBMO N#Cc1ccc(Nc2nc([C@@H]3CCCC[N@@H+]3CCOCc3ccccc3)cs2)cn1 ZINC000585293688 571305330 /nfs/dbraw/zinc/30/53/30/571305330.db2.gz JVOJMWZNHPQRAS-QFIPXVFZSA-N 1 1 419.554 4.897 40 30 HIEBMO N#Cc1ccc(Nc2nc([C@@H]3CCCC[N@H+]3CCOCc3ccccc3)cs2)cn1 ZINC000585293688 571305332 /nfs/dbraw/zinc/30/53/32/571305332.db2.gz JVOJMWZNHPQRAS-QFIPXVFZSA-N 1 1 419.554 4.897 40 30 HIEBMO Cc1c2ccccc2[nH]c1C[N@H+]1CCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585294140 571305558 /nfs/dbraw/zinc/30/55/58/571305558.db2.gz OQULBIWLWITNGC-QHCPKHFHSA-N 1 1 409.497 4.614 40 30 HIEBMO CCCc1ccc(C[N@@H+]2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1 ZINC000585294966 571307395 /nfs/dbraw/zinc/30/73/95/571307395.db2.gz WOOFJXHJGKSMQJ-JOCHJYFZSA-N 1 1 402.502 4.760 40 30 HIEBMO CCCc1ccc(C[N@H+]2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1 ZINC000585294966 571307396 /nfs/dbraw/zinc/30/73/96/571307396.db2.gz WOOFJXHJGKSMQJ-JOCHJYFZSA-N 1 1 402.502 4.760 40 30 HIEBMO Cn1cc(C[N@H+]2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)c2ccccc21 ZINC000585294058 571310657 /nfs/dbraw/zinc/31/06/57/571310657.db2.gz NGIKUKBWTCQNTA-NRFANRHFSA-N 1 1 414.538 4.982 40 30 HIEBMO CCCCn1cc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)c(C)n1 ZINC000585294583 571307347 /nfs/dbraw/zinc/30/73/47/571307347.db2.gz SDTUNDQYPAEWQH-FQEVSTJZSA-N 1 1 421.574 4.796 40 30 HIEBMO CCCCn1cc(C[N@H+]2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)c(C)n1 ZINC000585294583 571307349 /nfs/dbraw/zinc/30/73/49/571307349.db2.gz SDTUNDQYPAEWQH-FQEVSTJZSA-N 1 1 421.574 4.796 40 30 HIEBMO CC[N@H+]1CC[C@](O)(/C=C/c2ccc(OC)cc2)[C@H](C(=O)C=Cc2ccc(OC)cc2)C1 ZINC000104300655 559160111 /nfs/dbraw/zinc/16/01/11/559160111.db2.gz JYLZSDOALDKVPO-YKFWBOQCSA-N 1 1 421.537 4.072 40 30 HIEBMO C=CCc1cc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)cc(OC)c1O ZINC000012345152 568994787 /nfs/dbraw/zinc/99/47/87/568994787.db2.gz IURQOJBLZMDDEA-KEVCNVLYSA-N 1 1 409.526 4.153 40 30 HIEBMO C#CCOc1c(Cl)cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1Cl ZINC000107926451 569353199 /nfs/dbraw/zinc/35/31/99/569353199.db2.gz FWNUJRSEKQFPBA-UHFFFAOYSA-N 1 1 419.377 4.499 40 30 HIEBMO N#Cc1cnc(Nc2cccc([C@@H]3CCC[N@H+]3Cc3cccc4[nH]ccc43)n2)s1 ZINC000585293269 571305344 /nfs/dbraw/zinc/30/53/44/571305344.db2.gz DSFOUCZPDOZZOG-FQEVSTJZSA-N 1 1 400.511 4.972 40 30 HIEBMO Cc1nn(C(C)C)c(C)c1C[N@H+]1CCC[C@@H]1c1cccc(Nc2ncc(C#N)s2)n1 ZINC000585293318 571310242 /nfs/dbraw/zinc/31/02/42/571310242.db2.gz FBHNGIAOWZWEAI-HXUWFJFHSA-N 1 1 421.574 4.885 40 30 HIEBMO C=CCn1cc(C[N@H+]2CCc3c(nc(N4CCC[C@@H](C)C4)[nH]c3=O)C2)c2ccccc21 ZINC000072335619 568920433 /nfs/dbraw/zinc/92/04/33/568920433.db2.gz FVZAMHAMGYKXNE-GOSISDBHSA-N 1 1 417.557 4.118 40 30 HIEBMO C=CCn1cc(C[N@@H+]2CCc3c(nc(N4CCC[C@@H](C)C4)[nH]c3=O)C2)c2ccccc21 ZINC000072335619 568920435 /nfs/dbraw/zinc/92/04/35/568920435.db2.gz FVZAMHAMGYKXNE-GOSISDBHSA-N 1 1 417.557 4.118 40 30 HIEBMO N#Cc1cc(C[NH+]2CCC(Nc3ncnc4sc(Cl)cc43)CC2)ccc1F ZINC000040403513 571221064 /nfs/dbraw/zinc/22/10/64/571221064.db2.gz IENZFHBNCRQMNP-UHFFFAOYSA-N 1 1 401.898 4.432 40 30 in-vitro HIEBMO C=CCn1cc(C[N@H+]2CCc3c(nc(N4CCC(C)CC4)[nH]c3=O)C2)c2ccccc21 ZINC000072335644 568920375 /nfs/dbraw/zinc/92/03/75/568920375.db2.gz SOWILKCQVVRXFG-UHFFFAOYSA-N 1 1 417.557 4.118 40 30 HIEBMO C=CCn1cc(C[N@@H+]2CCc3c(nc(N4CCC(C)CC4)[nH]c3=O)C2)c2ccccc21 ZINC000072335644 568920376 /nfs/dbraw/zinc/92/03/76/568920376.db2.gz SOWILKCQVVRXFG-UHFFFAOYSA-N 1 1 417.557 4.118 40 30 HIEBMO C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000038855721 518941082 /nfs/dbraw/zinc/94/10/82/518941082.db2.gz WFIWBICZJRRGLW-SFHVURJKSA-N 1 1 411.933 4.107 40 30 HIEBMO CC[N@H+]1CC[C@](O)(/C=C\c2ccc(OC)cc2)[C@H](C(=O)C=Cc2ccc(OC)cc2)C1 ZINC000104300649 559160072 /nfs/dbraw/zinc/16/00/72/559160072.db2.gz JYLZSDOALDKVPO-PKKQBCAJSA-N 1 1 421.537 4.072 40 30 HIEBMO C=CCSc1nnc(NC(=O)[C@H]2CCC[N@@H+](Cc3ccccc3Cl)C2)s1 ZINC000225855147 559272323 /nfs/dbraw/zinc/27/23/23/559272323.db2.gz IHMXTMCKWGILEU-AWEZNQCLSA-N 1 1 408.980 4.320 40 30 HIEBMO C=CCSc1nnc(NC(=O)[C@H]2CCC[N@H+](Cc3ccccc3Cl)C2)s1 ZINC000225855147 559272325 /nfs/dbraw/zinc/27/23/25/559272325.db2.gz IHMXTMCKWGILEU-AWEZNQCLSA-N 1 1 408.980 4.320 40 30 HIEBMO C[C@H](CCc1ccco1)[N@@H+](C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21 ZINC000004084821 560598582 /nfs/dbraw/zinc/59/85/82/560598582.db2.gz RFDZLHQISAXUIQ-XBNLDRLWSA-N 1 1 401.547 4.060 40 30 HIEBMO C[NH+]1CCN(/N=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)CC1 ZINC000004933386 560615618 /nfs/dbraw/zinc/61/56/18/560615618.db2.gz WKSRGCPTKOPSBC-ZXVVBBHZSA-N 1 1 415.537 4.426 40 30 HIEBMO COCc1ccc(C[N@@H+]2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)o1 ZINC000585294021 568746486 /nfs/dbraw/zinc/74/64/86/568746486.db2.gz MVBCEXMULKKKHP-JOCHJYFZSA-N 1 1 418.501 4.262 40 30 HIEBMO COCc1ccc(C[N@H+]2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)o1 ZINC000585294021 568746487 /nfs/dbraw/zinc/74/64/87/568746487.db2.gz MVBCEXMULKKKHP-JOCHJYFZSA-N 1 1 418.501 4.262 40 30 HIEBMO C=CCn1cc(C[N@H+]2CCc3c(nc(N4CCC[C@H](C)C4)[nH]c3=O)C2)c2ccccc21 ZINC000072335620 568920230 /nfs/dbraw/zinc/92/02/30/568920230.db2.gz FVZAMHAMGYKXNE-SFHVURJKSA-N 1 1 417.557 4.118 40 30 HIEBMO C=CCn1cc(C[N@@H+]2CCc3c(nc(N4CCC[C@H](C)C4)[nH]c3=O)C2)c2ccccc21 ZINC000072335620 568920231 /nfs/dbraw/zinc/92/02/31/568920231.db2.gz FVZAMHAMGYKXNE-SFHVURJKSA-N 1 1 417.557 4.118 40 30 HIEBMO COc1ccc2c(c1)C[C@H](C1CCOCC1)[N@H+](Cc1ccc(C#CC(C)(C)O)cc1)C2 ZINC000019080865 569017715 /nfs/dbraw/zinc/01/77/15/569017715.db2.gz XTSYPLRYYGDBCB-AREMUKBSSA-N 1 1 419.565 4.171 40 30 HIEBMO CC[N@H+]1CCC[C@@H]1CNC(=O)c1ccc(Oc2cncc(C#N)c2)c2ccccc12 ZINC000685937801 569383568 /nfs/dbraw/zinc/38/35/68/569383568.db2.gz SHULZDNFVZJWEU-GOSISDBHSA-N 1 1 400.482 4.113 40 30 HIEBMO N#Cc1cnc(Nc2cccc([C@H]3CCC[N@H+]3Cc3cccc4[nH]ccc43)n2)s1 ZINC000585293273 571305420 /nfs/dbraw/zinc/30/54/20/571305420.db2.gz DSFOUCZPDOZZOG-HXUWFJFHSA-N 1 1 400.511 4.972 40 30 HIEBMO S=C(N/C(=N\c1ccccc1)c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000036293398 526383015 /nfs/dbraw/zinc/38/30/15/526383015.db2.gz LDVLFSBLHPGMEP-UHFFFAOYSA-N 1 1 414.578 4.457 40 30 HIEBMO Cc1nn(C(C)C)c(C)c1C[N@@H+]1CCC[C@H]1c1ccnc(Nc2ccc(C#N)nc2)n1 ZINC000585294947 568746095 /nfs/dbraw/zinc/74/60/95/568746095.db2.gz WGRFLGDQWJQKNL-QFIPXVFZSA-N 1 1 416.533 4.218 40 30 HIEBMO Cc1nn(C(C)C)c(C)c1C[N@H+]1CCC[C@H]1c1ccnc(Nc2ccc(C#N)nc2)n1 ZINC000585294947 568746096 /nfs/dbraw/zinc/74/60/96/568746096.db2.gz WGRFLGDQWJQKNL-QFIPXVFZSA-N 1 1 416.533 4.218 40 30 HIEBMO Cn1cc(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)c2ccccc21 ZINC000585294060 571310669 /nfs/dbraw/zinc/31/06/69/571310669.db2.gz NGIKUKBWTCQNTA-OAQYLSRUSA-N 1 1 414.538 4.982 40 30 HIEBMO CCC[N@@H+]1CCc2c(sc3ncn4nc(CO/N=C(/C)c5ccccc5)nc4c23)C1 ZINC000033581950 519863754 /nfs/dbraw/zinc/86/37/54/519863754.db2.gz JQGCHMGLYPLXHF-YSMPRRRNSA-N 1 1 420.542 4.048 40 30 HIEBMO CCC[N@H+]1CCc2c(sc3ncn4nc(CO/N=C(/C)c5ccccc5)nc4c23)C1 ZINC000033581950 519863756 /nfs/dbraw/zinc/86/37/56/519863756.db2.gz JQGCHMGLYPLXHF-YSMPRRRNSA-N 1 1 420.542 4.048 40 30 HIEBMO CCCCn1cc(C[N@@H+]2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)c(C)n1 ZINC000585295016 568746590 /nfs/dbraw/zinc/74/65/90/568746590.db2.gz YENJMWSQVPJORT-JOCHJYFZSA-N 1 1 416.533 4.129 40 30 HIEBMO CCCCn1cc(C[N@H+]2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)c(C)n1 ZINC000585295016 568746591 /nfs/dbraw/zinc/74/65/91/568746591.db2.gz YENJMWSQVPJORT-JOCHJYFZSA-N 1 1 416.533 4.129 40 30 HIEBMO C=CCc1cc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)cc(OC)c1OC ZINC000012345708 568994755 /nfs/dbraw/zinc/99/47/55/568994755.db2.gz KVLXBFSMPVASJF-KMXBQNHCSA-N 1 1 423.553 4.456 40 30 HIEBMO C[C@H](CNc1oc(-c2ccc(Cl)cc2)nc1C#N)[NH+]1CCN(c2ccccc2)CC1 ZINC000101513975 569014007 /nfs/dbraw/zinc/01/40/07/569014007.db2.gz HMVFVFJRYNLXNK-QGZVFWFLSA-N 1 1 421.932 4.489 40 30 HIEBMO CC[N@H+]1CCC[C@H]1CNC(=O)c1ccc(Oc2cncc(C#N)c2)c2ccccc12 ZINC000685937802 569383571 /nfs/dbraw/zinc/38/35/71/569383571.db2.gz SHULZDNFVZJWEU-SFHVURJKSA-N 1 1 400.482 4.113 40 30 HIEBMO N#Cc1ccc(Nc2nc([C@@H]3CCC[N@@H+](Cc4ccc5[nH]ccc5c4)C3)cs2)cn1 ZINC000585295124 571305417 /nfs/dbraw/zinc/30/54/17/571305417.db2.gz MNMRMRQWNDKHFH-GOSISDBHSA-N 1 1 414.538 5.014 40 30 HIEBMO Cc1nn(C(C)C)c(C)c1C[N@@H+]1CCC[C@@H]1c1ccnc(Nc2ccc(C#N)nc2)n1 ZINC000585294945 568746596 /nfs/dbraw/zinc/74/65/96/568746596.db2.gz WGRFLGDQWJQKNL-JOCHJYFZSA-N 1 1 416.533 4.218 40 30 HIEBMO Cc1nn(C(C)C)c(C)c1C[N@H+]1CCC[C@@H]1c1ccnc(Nc2ccc(C#N)nc2)n1 ZINC000585294945 568746597 /nfs/dbraw/zinc/74/65/97/568746597.db2.gz WGRFLGDQWJQKNL-JOCHJYFZSA-N 1 1 416.533 4.218 40 30 HIEBMO N#Cc1ccc(Nc2nc([C@@H]3CCC[N@@H+](Cc4cccc5[nH]ccc54)C3)cs2)cn1 ZINC000585294770 571305341 /nfs/dbraw/zinc/30/53/41/571305341.db2.gz KACUMXFJECFJEH-QGZVFWFLSA-N 1 1 414.538 5.014 40 30 HIEBMO N#Cc1ccc(Nc2cnc([C@H]3CCCC[N@@H+]3Cc3cc4ccccc4[nH]3)cn2)cn1 ZINC000585294832 571305383 /nfs/dbraw/zinc/30/53/83/571305383.db2.gz VIFMKIVSMSPPLJ-HSZRJFAPSA-N 1 1 409.497 4.695 40 30 HIEBMO N#Cc1ccc(Nc2cnc([C@H]3CCCC[N@H+]3Cc3cc4ccccc4[nH]3)cn2)cn1 ZINC000585294832 571305385 /nfs/dbraw/zinc/30/53/85/571305385.db2.gz VIFMKIVSMSPPLJ-HSZRJFAPSA-N 1 1 409.497 4.695 40 30 HIEBMO N#Cc1ccc(Nc2nc([C@H]3CCCC[N@@H+]3CCOCc3ccccc3)cs2)cn1 ZINC000585293687 571305440 /nfs/dbraw/zinc/30/54/40/571305440.db2.gz JVOJMWZNHPQRAS-JOCHJYFZSA-N 1 1 419.554 4.897 40 30 HIEBMO N#Cc1ccc(Nc2nc([C@H]3CCCC[N@H+]3CCOCc3ccccc3)cs2)cn1 ZINC000585293687 571305441 /nfs/dbraw/zinc/30/54/41/571305441.db2.gz JVOJMWZNHPQRAS-JOCHJYFZSA-N 1 1 419.554 4.897 40 30 HIEBMO Cc1nc2sccn2c1C[N@@H+]1CCC[C@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585293844 568746639 /nfs/dbraw/zinc/74/66/39/568746639.db2.gz BAOJFNBJSHKBIJ-IBGZPJMESA-N 1 1 415.526 4.447 40 30 HIEBMO Cc1nc2sccn2c1C[N@H+]1CCC[C@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585293844 568746640 /nfs/dbraw/zinc/74/66/40/568746640.db2.gz BAOJFNBJSHKBIJ-IBGZPJMESA-N 1 1 415.526 4.447 40 30 HIEBMO C[N@@H+]1CCc2c(C#N)c(/N=C/c3ccc(Br)c([N+](=O)[O-])c3)sc2C1 ZINC000409202527 560693329 /nfs/dbraw/zinc/69/33/29/560693329.db2.gz QXWIVIRGJORZDD-UFWORHAWSA-N 1 1 405.277 4.029 40 30 HIEBMO C[N@H+]1CCc2c(C#N)c(/N=C/c3ccc(Br)c([N+](=O)[O-])c3)sc2C1 ZINC000409202527 560693331 /nfs/dbraw/zinc/69/33/31/560693331.db2.gz QXWIVIRGJORZDD-UFWORHAWSA-N 1 1 405.277 4.029 40 30 HIEBMO N#Cc1ccc(Nc2nc([C@H]3CCC[N@@H+](Cc4cccc5[nH]ccc54)C3)cs2)cn1 ZINC000585294769 571305410 /nfs/dbraw/zinc/30/54/10/571305410.db2.gz KACUMXFJECFJEH-KRWDZBQOSA-N 1 1 414.538 5.014 40 30 HIEBMO COc1ccc(C[N@@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3cccc(C#N)c3)c4=O)C2)cc1 ZINC000005413595 291266320 /nfs/dbraw/zinc/26/63/20/291266320.db2.gz ZNQGMWRPSWIMRQ-RBBKRZOGSA-N 1 1 411.505 4.015 40 30 biogenic,in-vitro HIEBMO C#CCOc1ccc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)cc1OCC ZINC000012344929 568994632 /nfs/dbraw/zinc/99/46/32/568994632.db2.gz HNZMKGODLJMWRK-WPUZRXDDSA-N 1 1 409.501 4.251 40 30 HIEBMO C#CCOc1ccccc1CN1Cc2cc(C)ccc2OC2(CC[NH+](CC)CC2)C1 ZINC000019527063 569018226 /nfs/dbraw/zinc/01/82/26/569018226.db2.gz ZDOHYTBWNQLWKV-UHFFFAOYSA-N 1 1 404.554 4.256 40 30 HIEBMO CN(C)c1ccc(C[N@H+]2CCC[C@@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)cc1 ZINC000585295240 571304802 /nfs/dbraw/zinc/30/48/02/571304802.db2.gz RJQBSRHWPCFYKN-GOSISDBHSA-N 1 1 418.570 4.599 40 30 HIEBMO N#Cc1ccc(Nc2nc([C@H]3CCC[N@@H+](Cc4ccc5[nH]ccc5c4)C3)cs2)cn1 ZINC000585295125 571305305 /nfs/dbraw/zinc/30/53/05/571305305.db2.gz MNMRMRQWNDKHFH-SFHVURJKSA-N 1 1 414.538 5.014 40 30 HIEBMO COc1ccc(/C=N\N2CC[NH+](Cc3ccccc3)CC2)cc1OCc1ccccc1 ZINC000030713787 523457644 /nfs/dbraw/zinc/45/76/44/523457644.db2.gz HKCXBBVMGLCVKI-DIBXZPPDSA-N 1 1 415.537 4.426 40 30 HIEBMO N#CCc1ccc(NC(=O)C2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1 ZINC000038849870 526481467 /nfs/dbraw/zinc/48/14/67/526481467.db2.gz UAMIONGAOUKFIR-UHFFFAOYSA-N 1 1 412.331 4.366 40 30 HIEBMO N#Cc1ccc(Nc2nc([C@@H]3CCC[N@@H+](Cc4cc5ccccc5[nH]4)C3)cs2)cn1 ZINC000585295447 571305452 /nfs/dbraw/zinc/30/54/52/571305452.db2.gz ZNXDTZAESJNVSV-QGZVFWFLSA-N 1 1 414.538 5.014 40 30 HIEBMO CC[N@H+]1CC[C@](O)(/C=C/c2ccc(OC)cc2)[C@H](C(=O)C=Cc2ccc(OC)cc2)C1 ZINC000005807724 557675708 /nfs/dbraw/zinc/67/57/08/557675708.db2.gz JYLZSDOALDKVPO-IBMQNESTSA-N 1 1 421.537 4.072 40 30 HIEBMO CN(C)c1ccc(C[N@H+]2CCC[C@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)cc1 ZINC000585295241 571304895 /nfs/dbraw/zinc/30/48/95/571304895.db2.gz RJQBSRHWPCFYKN-SFHVURJKSA-N 1 1 418.570 4.599 40 30 HIEBMO Cc1c2ccccc2[nH]c1C[N@H+]1CCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585294138 571305594 /nfs/dbraw/zinc/30/55/94/571305594.db2.gz OQULBIWLWITNGC-HSZRJFAPSA-N 1 1 409.497 4.614 40 30 HIEBMO