smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)c1cc(CN2CC[NH+](C[C@H](O)c3ccc(Cl)cc3)CC2)cc(C(C)(C)C)c1O ZINC000022453015 518997352 /nfs/dbraw/zinc/99/73/52/518997352.db2.gz ZGSFWANJADAZQC-DEOSSOPVSA-N 1 1 459.074 5.492 10 0 JKAEMO CCCc1cc(C[N@@H+](C)C2CCN(c3ccc(NC(=O)Cc4cccc(Cl)c4)cc3)CC2)[nH]n1 ZINC000012246092 521363532 /nfs/dbraw/zinc/36/35/32/521363532.db2.gz NVRBVEAMWCZPFY-UHFFFAOYSA-N 1 1 480.056 5.298 10 0 JKAEMO COc1cc(CN2C(=O)CC[C@@H]3C[N@H+](CCC4=C(C)CCCC4(C)C)CC[C@@H]32)cc(OC)c1OC ZINC000014967434 522366840 /nfs/dbraw/zinc/36/68/40/522366840.db2.gz XNCTUDKTWYTEOH-VWNXMTODSA-N 1 1 484.681 5.442 10 0 JKAEMO C[N@@H+](CCc1ccccc1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)cc1 ZINC000012333576 522954286 /nfs/dbraw/zinc/95/42/86/522954286.db2.gz WGSQUPMKYGHLKC-VWLOTQADSA-N 1 1 486.612 5.021 10 0 JKAEMO C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OC2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1 ZINC000014985197 523189085 /nfs/dbraw/zinc/18/90/85/523189085.db2.gz PMHQQHIVEYGCTL-VWLOTQADSA-N 1 1 464.631 5.082 10 0 JKAEMO COc1ccc(C[N@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)cc1 ZINC000014990224 524029165 /nfs/dbraw/zinc/02/91/65/524029165.db2.gz WKMPKFCZXKWLME-DEOSSOPVSA-N 1 1 450.586 5.902 10 0 JKAEMO C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@@H+]1Cc1ccccc1C(F)(F)F ZINC000034708001 525073397 /nfs/dbraw/zinc/07/33/97/525073397.db2.gz RZQZRUQQKRUZCM-QGZVFWFLSA-N 1 1 492.505 5.267 10 0 JKAEMO C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@H+]1Cc1ccccc1C(F)(F)F ZINC000034708001 525073406 /nfs/dbraw/zinc/07/34/06/525073406.db2.gz RZQZRUQQKRUZCM-QGZVFWFLSA-N 1 1 492.505 5.267 10 0 JKAEMO O=C(NCc1cccs1)c1cc2cc(C3(O)CC[NH+](Cc4c(F)cccc4F)CC3)ccc2o1 ZINC000014995767 526783148 /nfs/dbraw/zinc/78/31/48/526783148.db2.gz PJURXIHIPWYNLK-UHFFFAOYSA-N 1 1 482.552 5.186 10 0 JKAEMO Cc1nn(C)cc1C[N@@H+](C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cc3cc(C)ccc3[nH]2)CC1 ZINC000014990871 527691837 /nfs/dbraw/zinc/69/18/37/527691837.db2.gz GIFJEYHLANNEAF-LJAQVGFWSA-N 1 1 483.660 5.114 10 0 JKAEMO Cc1nn(C)cc1C[N@@H+](C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(-c3ccco3)c2)CC1 ZINC000014967622 527691864 /nfs/dbraw/zinc/69/18/64/527691864.db2.gz OCMVEVOGZHNYNI-LJAQVGFWSA-N 1 1 496.655 5.584 10 0 JKAEMO COc1ccc(-c2nc(C[N@H+]3CCC[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)C3)c(C)o2)cc1 ZINC000009731883 555468975 /nfs/dbraw/zinc/46/89/75/555468975.db2.gz CNZVSPTYQYSMFQ-RCZVLFRGSA-N 1 1 459.590 5.064 10 0 JKAEMO CCOc1cccc(C[NH2+]Cc2ccccc2Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013717450 555594840 /nfs/dbraw/zinc/59/48/40/555594840.db2.gz JWASWHJCHDEPJP-UHFFFAOYSA-N 1 1 450.793 6.914 10 0 JKAEMO Clc1ccccc1C[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013730645 555603501 /nfs/dbraw/zinc/60/35/01/555603501.db2.gz CHEMQBQMLHNTPP-UHFFFAOYSA-N 1 1 455.577 6.415 10 0 JKAEMO CC(C)CNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000014540962 555831442 /nfs/dbraw/zinc/83/14/42/555831442.db2.gz BOFZGCPGPMHMQT-WIOPSUGQSA-N 1 1 498.589 6.148 10 0 JKAEMO O=C1CC[C@@H]2C[N@@H+](Cc3cc(F)ccc3F)CC[C@@H]2N1CCC(c1ccccc1)c1ccccc1 ZINC000012149384 555921364 /nfs/dbraw/zinc/92/13/64/555921364.db2.gz UUCGQPXVMMJMTF-GIGWZHCTSA-N 1 1 474.595 6.000 10 0 JKAEMO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 ZINC000022936026 555988526 /nfs/dbraw/zinc/98/85/26/555988526.db2.gz KHPSKGZHKKYQHO-GOSISDBHSA-N 1 1 467.835 5.264 10 0 JKAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 ZINC000022936026 555988528 /nfs/dbraw/zinc/98/85/28/555988528.db2.gz KHPSKGZHKKYQHO-GOSISDBHSA-N 1 1 467.835 5.264 10 0 JKAEMO CCOc1cc(CNC[C@@H]2CCC[N@@H+]2CC)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022936170 555988761 /nfs/dbraw/zinc/98/87/61/555988761.db2.gz GSPGGCJEAMCHDK-FQEVSTJZSA-N 1 1 481.862 5.654 10 0 JKAEMO CCOc1cc(CNC[C@@H]2CCC[N@H+]2CC)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022936170 555988764 /nfs/dbraw/zinc/98/87/64/555988764.db2.gz GSPGGCJEAMCHDK-FQEVSTJZSA-N 1 1 481.862 5.654 10 0 JKAEMO O=C(Nc1ccccc1-c1cn2c(C[N@@H+]3CC[C@@H](O)C3)csc2n1)c1ccc2ccccc2c1 ZINC000029043608 556345718 /nfs/dbraw/zinc/34/57/18/556345718.db2.gz MUFSINOSQBMSLE-JOCHJYFZSA-N 1 1 468.582 5.035 10 0 JKAEMO COc1ccc2cc1-c1cc(ccc1O)CC[C@H]1C[C@H]3CCC[C@H](C[C@@H](OC(C)=O)CC2)[N@@H+]3CO1 ZINC000056871435 560083185 /nfs/dbraw/zinc/08/31/85/560083185.db2.gz YODZWLPSGSZPHZ-NGSHPTGOSA-N 1 1 479.617 5.238 10 0 biogenic,in-vitro JKAEMO O[C@H](CCC[N@H+]1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ccc(F)cc1 ZINC000026177015 563023518 /nfs/dbraw/zinc/02/35/18/563023518.db2.gz HVWWOIDJLSKQLV-WYMJOSIYSA-N 1 1 452.520 5.927 10 0 JKAEMO CC(C)Cc1ccc([C@H](C)C(=O)OCC[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000031555620 563108426 /nfs/dbraw/zinc/10/84/26/563108426.db2.gz ROZHWGHNJMGUJH-FQEVSTJZSA-N 1 1 462.556 5.373 10 0 in-man JKAEMO COC(=O)c1sc2nc(C[N@@H+](C)Cc3cccs3)ccc2c1NC(=O)c1ccc(C)cc1C ZINC000064053711 569616156 /nfs/dbraw/zinc/61/61/56/569616156.db2.gz SAOOVJWSUGKAPR-UHFFFAOYSA-N 1 1 479.627 5.646 10 0 JKAEMO O=C(Nc1ccc(N2CCC[N@@H+](Cc3ccc(C(F)(F)F)cc3)CC2)nc1)c1ccccc1F ZINC000034681718 569643502 /nfs/dbraw/zinc/64/35/02/569643502.db2.gz LLWVWOQDJFIIJK-UHFFFAOYSA-N 1 1 472.486 5.204 10 0 JKAEMO COc1ccc(O[C@H](CC[NH+]2CCN(Cc3ccccc3)CC2)c2cc(OC)ccc2OC)cc1 ZINC000034728312 569653145 /nfs/dbraw/zinc/65/31/45/569653145.db2.gz SXLSUCFWKWWTNX-GDLZYMKVSA-N 1 1 476.617 5.040 10 0 JKAEMO CCC[N@H+]1CCc2c(c(CN(C(=O)c3cccc(F)c3)C3CC3)nn2-c2cccc(Cl)c2)C1 ZINC000095545157 569726925 /nfs/dbraw/zinc/72/69/25/569726925.db2.gz MAEMTAHASCPKKT-UHFFFAOYSA-N 1 1 466.988 5.238 10 0 JKAEMO COc1ccc(-c2nc(C[N@H+]3CCC[C@H](C(=O)N[C@H]4CCCc5ccccc54)C3)c(C)o2)cc1 ZINC000245257680 570060769 /nfs/dbraw/zinc/06/07/69/570060769.db2.gz CNZVSPTYQYSMFQ-DHLKQENFSA-N 1 1 459.590 5.064 10 0 JKAEMO CC(=O)Nc1cc(C(=O)NCCC[N@H+]2CCc3ccccc3C2)ccc1Sc1ccc(C)cc1 ZINC000002923134 194170367 /nfs/dbraw/zinc/17/03/67/194170367.db2.gz DBROTJYFRRIPGP-UHFFFAOYSA-N 1 1 473.642 5.283 10 0 JKAEMO CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)CC1 ZINC000009721060 194917454 /nfs/dbraw/zinc/91/74/54/194917454.db2.gz CTJBNNLIAACODX-CQSZACIVSA-N 1 1 456.801 5.195 10 0 JKAEMO CC(C)[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C[C@@H]1CCCO1 ZINC000036305022 519823227 /nfs/dbraw/zinc/82/32/27/519823227.db2.gz LUTKLDWZCRQZSO-XUZZJYLKSA-N 1 1 484.040 5.531 10 0 JKAEMO COC(=O)c1sc2nc(C[N@H+](C)Cc3ccsc3)ccc2c1NC(=O)C1(c2ccccc2)CC1 ZINC000014981003 522432039 /nfs/dbraw/zinc/43/20/39/522432039.db2.gz BFMAQYYJXMOLGP-UHFFFAOYSA-N 1 1 491.638 5.447 10 0 JKAEMO COC(=O)c1sc2nc(C[N@@H+](C)Cc3ccsc3)ccc2c1NC(=O)C1(c2ccccc2)CC1 ZINC000014981003 522432051 /nfs/dbraw/zinc/43/20/51/522432051.db2.gz BFMAQYYJXMOLGP-UHFFFAOYSA-N 1 1 491.638 5.447 10 0 JKAEMO C[N@@H+](CCc1ccccc1)Cc1cccc(OC2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)c1 ZINC000012338189 522952265 /nfs/dbraw/zinc/95/22/65/522952265.db2.gz XIEXEFNHGSHWDF-UHFFFAOYSA-N 1 1 494.639 5.230 10 0 JKAEMO CCn1c2ccccc2c2cc(C[N@@H+]3CCc4c(c(C(=O)N(C)C)nn4CCC(F)(F)F)C3)ccc21 ZINC000014748245 523274409 /nfs/dbraw/zinc/27/44/09/523274409.db2.gz JJOUCQRLSUCBPE-UHFFFAOYSA-N 1 1 497.565 5.223 10 0 JKAEMO CCn1c2ccccc2c2cc(C[N@H+]3CCc4c(c(C(=O)N(C)C)nn4CCC(F)(F)F)C3)ccc21 ZINC000014748245 523274422 /nfs/dbraw/zinc/27/44/22/523274422.db2.gz JJOUCQRLSUCBPE-UHFFFAOYSA-N 1 1 497.565 5.223 10 0 JKAEMO CN(c1ccccc1)c1ccc(C[N@@H+]2CCOc3ccc([C@@H](O)c4cccnc4)cc3C2)cc1 ZINC000012454658 523654138 /nfs/dbraw/zinc/65/41/38/523654138.db2.gz DNAJDMVHJHSTNB-GDLZYMKVSA-N 1 1 451.570 5.326 10 0 JKAEMO CN(c1ccccc1)c1ccc(C[N@H+]2CCOc3ccc([C@@H](O)c4cccnc4)cc3C2)cc1 ZINC000012454658 523654147 /nfs/dbraw/zinc/65/41/47/523654147.db2.gz DNAJDMVHJHSTNB-GDLZYMKVSA-N 1 1 451.570 5.326 10 0 JKAEMO CN(c1ccccc1)c1ccc(C[N@@H+]2CCOc3ccc([C@H](O)c4cccnc4)cc3C2)cc1 ZINC000012454659 523655053 /nfs/dbraw/zinc/65/50/53/523655053.db2.gz DNAJDMVHJHSTNB-LJAQVGFWSA-N 1 1 451.570 5.326 10 0 JKAEMO CN(c1ccccc1)c1ccc(C[N@H+]2CCOc3ccc([C@H](O)c4cccnc4)cc3C2)cc1 ZINC000012454659 523655063 /nfs/dbraw/zinc/65/50/63/523655063.db2.gz DNAJDMVHJHSTNB-LJAQVGFWSA-N 1 1 451.570 5.326 10 0 JKAEMO Cc1ccc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCc3ccccn3)co2)cc1 ZINC000036063969 524414523 /nfs/dbraw/zinc/41/45/23/524414523.db2.gz IPBNXIXDSGQWBT-UHFFFAOYSA-N 1 1 479.584 5.034 10 0 JKAEMO Cc1ccc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCc3ccccn3)co2)cc1 ZINC000036063969 524414530 /nfs/dbraw/zinc/41/45/30/524414530.db2.gz IPBNXIXDSGQWBT-UHFFFAOYSA-N 1 1 479.584 5.034 10 0 JKAEMO COc1ccc(OC)c(C[N@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1 ZINC000020450371 524828443 /nfs/dbraw/zinc/82/84/43/524828443.db2.gz KLVCDZGASYFDFL-HSZRJFAPSA-N 1 1 480.612 5.911 10 0 JKAEMO Cc1ccc([C@H](C)CC[N@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)o1 ZINC000014881861 525876063 /nfs/dbraw/zinc/87/60/63/525876063.db2.gz WQBKTQVOJIUFGA-GOSISDBHSA-N 1 1 482.053 6.135 10 0 JKAEMO Cc1ccc([C@H](C)CC[N@@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)o1 ZINC000014881861 525876072 /nfs/dbraw/zinc/87/60/72/525876072.db2.gz WQBKTQVOJIUFGA-GOSISDBHSA-N 1 1 482.053 6.135 10 0 JKAEMO O=C([C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020508577 526517909 /nfs/dbraw/zinc/51/79/09/526517909.db2.gz JVOSCCVTDWBAFM-VSGBNLITSA-N 1 1 499.680 5.316 10 0 JKAEMO C[N@@H+](Cc1ccc2nccnc2c1)C1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1 ZINC000020600374 555841627 /nfs/dbraw/zinc/84/16/27/555841627.db2.gz UOIDCQUEJQXVBI-UHFFFAOYSA-N 1 1 486.019 5.636 10 0 JKAEMO Cc1ccc(C(=O)NCCCOc2ccc(C[NH+]3CCN(c4ccccc4Cl)CC3)cc2)s1 ZINC000015067117 555867049 /nfs/dbraw/zinc/86/70/49/555867049.db2.gz HMXUAOKBJRTERN-UHFFFAOYSA-N 1 1 484.065 5.231 10 0 JKAEMO Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)C[N@H+]3Cc3ccc(C)cc3C)ccc2s1 ZINC000012079741 555903107 /nfs/dbraw/zinc/90/31/07/555903107.db2.gz IAKSOYBFCSLTAB-VWNXMTODSA-N 1 1 488.682 5.990 10 0 JKAEMO Cc1ccc(NC(=O)CC[C@H]2C[N@@H+](CC(C)C)CC[C@H]2N2CCN(c3ccccc3F)CC2)cc1 ZINC000012190941 555938158 /nfs/dbraw/zinc/93/81/58/555938158.db2.gz SQVGOTYSJKQHOI-RPLLCQBOSA-N 1 1 480.672 5.022 10 0 JKAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000022936198 555988702 /nfs/dbraw/zinc/98/87/02/555988702.db2.gz DRNZTZZCNZFQIJ-IBGZPJMESA-N 1 1 472.254 5.909 10 0 JKAEMO CCN1CCC[C@H]1C[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000022936198 555988707 /nfs/dbraw/zinc/98/87/07/555988707.db2.gz DRNZTZZCNZFQIJ-IBGZPJMESA-N 1 1 472.254 5.909 10 0 JKAEMO Clc1ccc(Cc2nc3cc(Cl)c(Cl)cc3n2C[C@H]2CCC[N@H+]3CCCC[C@@H]23)cc1Cl ZINC000005596647 562934470 /nfs/dbraw/zinc/93/44/70/562934470.db2.gz FCEWISVPFUXPPJ-ZHRRBRCNSA-N 1 1 497.297 7.505 10 0 JKAEMO Cc1nc2cc3c(cc2o1)CC[N@H+](CCCSc1nnc(-c2cccc4nc(C)ccc42)n1C)CC3 ZINC000029126947 563095341 /nfs/dbraw/zinc/09/53/41/563095341.db2.gz XQYFTHHWGHOOSS-UHFFFAOYSA-N 1 1 498.656 5.371 10 0 JKAEMO O[C@H](CCC[N@H+]1CC[C@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ccc(F)cc1 ZINC000029558317 563106823 /nfs/dbraw/zinc/10/68/23/563106823.db2.gz HVWWOIDJLSKQLV-FXVJXKIMSA-N 1 1 452.520 5.927 10 0 JKAEMO Cc1ccccc1C[NH+]1CCN(CCS[C@@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000031392373 563107970 /nfs/dbraw/zinc/10/79/70/563107970.db2.gz KIPJSVIZACGFEX-MHZLTWQESA-N 1 1 451.079 6.289 10 0 in-man JKAEMO O=C(NC(c1ccccc1)c1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000034245227 563112691 /nfs/dbraw/zinc/11/26/91/563112691.db2.gz PPVBMJIAJXVQFX-UHFFFAOYSA-N 1 1 461.609 5.893 10 0 in-vivo JKAEMO CCn1nc(C)c2c1CCC[N@H+]([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cc(F)c(C)c(F)c1 ZINC000040392765 563138106 /nfs/dbraw/zinc/13/81/06/563138106.db2.gz BJEYXQMLWATVMU-RPLLCQBOSA-N 1 1 480.603 5.207 10 0 JKAEMO CCn1nc(C)c2c1CCC[N@@H+]([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cc(F)c(C)c(F)c1 ZINC000040392765 563138107 /nfs/dbraw/zinc/13/81/07/563138107.db2.gz BJEYXQMLWATVMU-RPLLCQBOSA-N 1 1 480.603 5.207 10 0 JKAEMO O=C(Nc1ccc(N2CCC[N@@H+](Cc3ccccc3C(F)(F)F)CC2)nc1)c1cc(F)cc(F)c1 ZINC000034681936 569643767 /nfs/dbraw/zinc/64/37/67/569643767.db2.gz KMEOBDRKKQHQSY-UHFFFAOYSA-N 1 1 490.476 5.343 10 0 JKAEMO C[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@@H+]1Cc1ccccc1C(F)(F)F ZINC000034708002 569650045 /nfs/dbraw/zinc/65/00/45/569650045.db2.gz RZQZRUQQKRUZCM-KRWDZBQOSA-N 1 1 492.505 5.267 10 0 JKAEMO C[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@H+]1Cc1ccccc1C(F)(F)F ZINC000034708002 569650046 /nfs/dbraw/zinc/65/00/46/569650046.db2.gz RZQZRUQQKRUZCM-KRWDZBQOSA-N 1 1 492.505 5.267 10 0 JKAEMO CC[N@@H+](CCCNC(=O)c1ccc(Nc2ccnc(-c3ccc(F)cc3)n2)cc1)Cc1ccccc1 ZINC000085649496 569712359 /nfs/dbraw/zinc/71/23/59/569712359.db2.gz BMUYPRMBQDXARV-UHFFFAOYSA-N 1 1 483.591 5.668 10 0 JKAEMO CCCCC/C=C/C/C=C/C[C@H](C[C@@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@H]([NH2+]C)[C@H](C)CC ZINC000390822886 570185407 /nfs/dbraw/zinc/18/54/07/570185407.db2.gz MNDDAZUTOZCWFG-IWWOPSJDSA-N 1 1 477.730 6.907 10 0 JKAEMO O=C1Nc2ccc(Cl)c3c2[C@@]1(CCCC[N@@H+]1CC=C(c2ccc(Cl)cc2)CC1)CCC3 ZINC000003992516 194368390 /nfs/dbraw/zinc/36/83/90/194368390.db2.gz SBTRHJHOLCAPFT-AREMUKBSSA-N 1 1 455.429 6.479 10 0 in-vitro JKAEMO COc1cc(C[NH2+]Cc2ccccn2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876366 195236097 /nfs/dbraw/zinc/23/60/97/195236097.db2.gz WSWPDGDUZMCYFR-UHFFFAOYSA-N 1 1 482.205 6.028 10 0 JKAEMO CC(C)C[N@H+]1C[C@H](Sc2ccc(F)cc2)C[C@H]1C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2 ZINC000012246778 519732638 /nfs/dbraw/zinc/73/26/38/519732638.db2.gz JOVUFQLXYLFXAM-NAKRPHOHSA-N 1 1 489.660 6.498 10 0 JKAEMO CCOC[C@@H](O)C[N@@H+](CCC(C)C)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1 ZINC000036246136 520092659 /nfs/dbraw/zinc/09/26/59/520092659.db2.gz SFVZFJCINDROJT-SANMLTNESA-N 1 1 477.649 5.150 10 0 JKAEMO CCC[N@@H+](Cc1ccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)o1)Cc1ccc(C)s1 ZINC000036154613 521683007 /nfs/dbraw/zinc/68/30/07/521683007.db2.gz XNUQJJDWCVXYBA-UHFFFAOYSA-N 1 1 467.581 6.624 10 0 JKAEMO CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)CC1 ZINC000009720817 521696678 /nfs/dbraw/zinc/69/66/78/521696678.db2.gz CTJBNNLIAACODX-AWEZNQCLSA-N 1 1 456.801 5.195 10 0 JKAEMO CNc1cc(-c2cccnc2Nc2c(C)ccc3c2cc[nH+]c3Nc2ccc(Cl)cc2)ncn1 ZINC000045245544 522546314 /nfs/dbraw/zinc/54/63/14/522546314.db2.gz QLKGZBYGKCVLEX-UHFFFAOYSA-N 1 1 467.964 6.578 10 0 JKAEMO C[N@@H+](CCc1ccccc1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)cc1 ZINC000012333572 522953079 /nfs/dbraw/zinc/95/30/79/522953079.db2.gz WGSQUPMKYGHLKC-RUZDIDTESA-N 1 1 486.612 5.021 10 0 JKAEMO Cc1ccc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCCc3ccccn3)co2)cc1 ZINC000036063963 524414961 /nfs/dbraw/zinc/41/49/61/524414961.db2.gz AAZIWLYERPULHN-UHFFFAOYSA-N 1 1 493.611 5.077 10 0 JKAEMO Cc1ccc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCCc3ccccn3)co2)cc1 ZINC000036063963 524414971 /nfs/dbraw/zinc/41/49/71/524414971.db2.gz AAZIWLYERPULHN-UHFFFAOYSA-N 1 1 493.611 5.077 10 0 JKAEMO COc1ccc(OC)c(C[N@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1 ZINC000020450373 524826388 /nfs/dbraw/zinc/82/63/88/524826388.db2.gz KLVCDZGASYFDFL-QHCPKHFHSA-N 1 1 480.612 5.911 10 0 JKAEMO Cc1ccc([C@@H](C)CC[N@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)o1 ZINC000014881860 525680586 /nfs/dbraw/zinc/68/05/86/525680586.db2.gz WQBKTQVOJIUFGA-SFHVURJKSA-N 1 1 482.053 6.135 10 0 JKAEMO Cc1ccc([C@@H](C)CC[N@@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)o1 ZINC000014881860 525680599 /nfs/dbraw/zinc/68/05/99/525680599.db2.gz WQBKTQVOJIUFGA-SFHVURJKSA-N 1 1 482.053 6.135 10 0 JKAEMO Fc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2ccc(Cl)cc2)cc1Cl ZINC000020457714 526352513 /nfs/dbraw/zinc/35/25/13/526352513.db2.gz NQGSBQASKGFRAE-UHFFFAOYSA-N 1 1 456.414 5.054 10 0 JKAEMO O=C([C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020508582 526518764 /nfs/dbraw/zinc/51/87/64/526518764.db2.gz JVOSCCVTDWBAFM-IZLXSDGUSA-N 1 1 499.680 5.316 10 0 JKAEMO O=C([C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020508575 526571556 /nfs/dbraw/zinc/57/15/56/526571556.db2.gz JVOSCCVTDWBAFM-WUFINQPMSA-N 1 1 499.680 5.316 10 0 JKAEMO Cc1oc(-c2cccc(C)c2)nc1C[N@H+]1CCC[C@@H](C(=O)NCCc2ccc(Cl)cc2)C1 ZINC000008597899 526733396 /nfs/dbraw/zinc/73/33/96/526733396.db2.gz DNBSWMXOBBPNKG-JOCHJYFZSA-N 1 1 451.998 5.183 10 0 JKAEMO Cc1nn(C)cc1C[N@@H+](C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cc3cc(C)ccc3[nH]2)CC1 ZINC000014990874 527691453 /nfs/dbraw/zinc/69/14/53/527691453.db2.gz GIFJEYHLANNEAF-GDLZYMKVSA-N 1 1 483.660 5.114 10 0 JKAEMO Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCC[N@@H+](Cc2cccn2-c2ccc(Cl)cn2)C1 ZINC000019837243 555507080 /nfs/dbraw/zinc/50/70/80/555507080.db2.gz DWHHODKBASFVLG-KNQAVFIVSA-N 1 1 484.069 5.275 10 0 JKAEMO Cc1cnc(SC[C@H]2CCCO2)nc1[C@@H]1CCC[N@@H+](Cc2cccn2-c2ccc(Cl)cn2)C1 ZINC000019837246 555507096 /nfs/dbraw/zinc/50/70/96/555507096.db2.gz DWHHODKBASFVLG-DENIHFKCSA-N 1 1 484.069 5.275 10 0 JKAEMO Cc1cnc(SC[C@H]2CCCO2)nc1[C@H]1CCC[N@@H+](Cc2cccn2-c2ccc(Cl)cn2)C1 ZINC000019837251 555507150 /nfs/dbraw/zinc/50/71/50/555507150.db2.gz DWHHODKBASFVLG-SIKLNZKXSA-N 1 1 484.069 5.275 10 0 JKAEMO COc1ccccc1C[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013720867 555596313 /nfs/dbraw/zinc/59/63/13/555596313.db2.gz URMDRFOXIPDICK-UHFFFAOYSA-N 1 1 451.158 5.770 10 0 JKAEMO S=C(Nc1cccc(Cl)c1Cl)N(CCC[NH+]1CCOCC1)Cc1ccc(Cl)cc1 ZINC000020429018 555791109 /nfs/dbraw/zinc/79/11/09/555791109.db2.gz PSMSPKXTUSKTCS-UHFFFAOYSA-N 1 1 472.869 5.568 10 0 JKAEMO COc1ccc(C[C@H](C)[N@H+](Cc2ccccc2)C[C@H](O)c2ccc(OCc3ccccc3)c(N)c2)cc1 ZINC000022011968 555861702 /nfs/dbraw/zinc/86/17/02/555861702.db2.gz TVLLMHMSGGBZNO-DLLPINGYSA-N 1 1 496.651 6.023 10 0 in-vitro JKAEMO COC(=O)c1sc2nc(C[N@H+]3CCCC[C@@H]3C)ccc2c1NC(=O)c1ccccc1Cl ZINC000012152326 555925979 /nfs/dbraw/zinc/92/59/79/555925979.db2.gz GWWRGFWDWSXTBA-AWEZNQCLSA-N 1 1 457.983 5.363 10 0 JKAEMO COc1cc(C)c(C[N@H+]2CC[C@H]3[C@H](CCC(=O)N3CC(c3ccccc3)c3ccccc3)C2)cc1C ZINC000012156810 555928572 /nfs/dbraw/zinc/92/85/72/555928572.db2.gz MESZZDAYOALALM-OFSOJUDTSA-N 1 1 482.668 5.957 10 0 JKAEMO CCOc1cc(CNC[C@H]2CCC[N@@H+]2CC)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022936174 555988611 /nfs/dbraw/zinc/98/86/11/555988611.db2.gz GSPGGCJEAMCHDK-HXUWFJFHSA-N 1 1 481.862 5.654 10 0 JKAEMO CCOc1cc(CNC[C@H]2CCC[N@H+]2CC)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022936174 555988616 /nfs/dbraw/zinc/98/86/16/555988616.db2.gz GSPGGCJEAMCHDK-HXUWFJFHSA-N 1 1 481.862 5.654 10 0 JKAEMO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000022936020 555988775 /nfs/dbraw/zinc/98/87/75/555988775.db2.gz GLPMOWRCGHUMJW-LJQANCHMSA-N 1 1 467.835 5.264 10 0 JKAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000022936020 555988778 /nfs/dbraw/zinc/98/87/78/555988778.db2.gz GLPMOWRCGHUMJW-LJQANCHMSA-N 1 1 467.835 5.264 10 0 JKAEMO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@H+]1CCC[C@H](c2nc3ccccc3o2)C1 ZINC000019760823 556366850 /nfs/dbraw/zinc/36/68/50/556366850.db2.gz RVBDBMBHBHPLSW-HNNXBMFYSA-N 1 1 451.910 5.553 10 0 JKAEMO Clc1ccc(Cc2nc3cc(Cl)c(Cl)cc3n2C[C@@H]2CCC[N@H+]3CCCC[C@H]23)cc1Cl ZINC000001659071 562922878 /nfs/dbraw/zinc/92/28/78/562922878.db2.gz FCEWISVPFUXPPJ-KSFYIVLOSA-N 1 1 497.297 7.505 10 0 JKAEMO CC(C)Cc1ccc([C@@H](C)C(=O)OCC[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000004213393 562932713 /nfs/dbraw/zinc/93/27/13/562932713.db2.gz ROZHWGHNJMGUJH-HXUWFJFHSA-N 1 1 462.556 5.373 10 0 in-man JKAEMO C[NH+]1CCN(C(=O)c2ccc3c(c2)N(Cc2c(F)cccc2Cl)C(=O)c2ccccc2S3)CC1 ZINC000008595311 562943831 /nfs/dbraw/zinc/94/38/31/562943831.db2.gz KHTBRACCSUODEU-UHFFFAOYSA-N 1 1 496.007 5.178 10 0 JKAEMO Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)C[N@@H+]3Cc3ccc(C)cc3)ccc2s1 ZINC000011912472 562957967 /nfs/dbraw/zinc/95/79/67/562957967.db2.gz NQBOREJOJRFQPI-GGAORHGYSA-N 1 1 474.655 5.682 10 0 JKAEMO Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)C[N@H+]3Cc3ccc(C)cc3)ccc2s1 ZINC000011912472 562957968 /nfs/dbraw/zinc/95/79/68/562957968.db2.gz NQBOREJOJRFQPI-GGAORHGYSA-N 1 1 474.655 5.682 10 0 JKAEMO COC(=O)c1cccc(NC(=O)Nc2ccccc2)c1C[NH+]1CCC(Cc2ccc(F)cc2)CC1 ZINC000013475851 562967150 /nfs/dbraw/zinc/96/71/50/562967150.db2.gz IYAXVOVEBDKYET-UHFFFAOYSA-N 1 1 475.564 5.711 10 0 JKAEMO COc1ccc(O[C@@H](CC[NH+]2CCN(Cc3ccccc3)CC2)c2cc(OC)ccc2OC)cc1 ZINC000034728309 569653121 /nfs/dbraw/zinc/65/31/21/569653121.db2.gz SXLSUCFWKWWTNX-LJAQVGFWSA-N 1 1 476.617 5.040 10 0 JKAEMO COc1ccc2c(c1)nc(SCc1ncc(C)c(OC)c1C)n2Cc1[nH+]cc(C)c(OC)c1C ZINC000077302290 569705740 /nfs/dbraw/zinc/70/57/40/569705740.db2.gz JXYBCOHKOMSIIU-UHFFFAOYSA-N 1 1 478.618 5.426 10 0 in-vitro JKAEMO COCC(=O)O[C@]1(CC[N@@H+](C)CCCc2nc3ccccc3[nH]2)CCc2ccc(F)cc2[C@@H]1C(C)C ZINC000077311405 569705906 /nfs/dbraw/zinc/70/59/06/569705906.db2.gz XALMHZNTIMMZMI-VMPREFPWSA-N 1 1 495.639 5.271 10 0 in-vitro JKAEMO O[C@@H](COc1ccc(Cl)c(Cl)c1)C[N@H+]1CCCN(c2nc3ccc(Cl)cc3s2)CC1 ZINC000004480606 194390788 /nfs/dbraw/zinc/39/07/88/194390788.db2.gz DROWEXXNEQLJTD-OAHLLOKOSA-N 1 1 486.852 5.209 10 0 JKAEMO CC(=O)Nc1ccc(C[N@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1 ZINC000020911160 195245896 /nfs/dbraw/zinc/24/58/96/195245896.db2.gz IRVRLYFZCYVCRP-VWLOTQADSA-N 1 1 463.585 5.544 10 0 JKAEMO COc1ccc(C[N@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1OC ZINC000020909847 195245952 /nfs/dbraw/zinc/24/59/52/195245952.db2.gz GJBXKIKBIWOYPW-XMMPIXPASA-N 1 1 466.585 5.602 10 0 JKAEMO CC(=O)Nc1ccc(C[N@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1 ZINC000020911156 195245988 /nfs/dbraw/zinc/24/59/88/195245988.db2.gz IRVRLYFZCYVCRP-RUZDIDTESA-N 1 1 463.585 5.544 10 0 JKAEMO CC(=O)Nc1ccc(C[N@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)s1 ZINC000020914369 195246315 /nfs/dbraw/zinc/24/63/15/195246315.db2.gz ZWWHIGWSWWRPDT-JOCHJYFZSA-N 1 1 469.614 5.605 10 0 JKAEMO CC(C)[N@@H+](Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1)C[C@H](O)c1ccccc1 ZINC000036205446 519663293 /nfs/dbraw/zinc/66/32/93/519663293.db2.gz NZYOBEXDTORAGV-FQEVSTJZSA-N 1 1 453.995 5.249 10 0 JKAEMO CC(C)[N@H+](Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1)C[C@H](O)c1ccccc1 ZINC000036205446 519663295 /nfs/dbraw/zinc/66/32/95/519663295.db2.gz NZYOBEXDTORAGV-FQEVSTJZSA-N 1 1 453.995 5.249 10 0 JKAEMO CCOC[C@H](O)C[N@@H+](CCC(C)C)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1 ZINC000036246135 520152550 /nfs/dbraw/zinc/15/25/50/520152550.db2.gz SFVZFJCINDROJT-AREMUKBSSA-N 1 1 477.649 5.150 10 0 JKAEMO COC(=O)c1sc2nc(C[N@@H+](C)[C@@H](C)c3cccs3)ccc2c1NC(=O)COc1ccccc1 ZINC000014993985 522432991 /nfs/dbraw/zinc/43/29/91/522432991.db2.gz GHPTVLGNPSYOPD-INIZCTEOSA-N 1 1 495.626 5.355 10 0 JKAEMO C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OC2CCN(C(=O)[C@H]3CCCO3)CC2)cc1 ZINC000014985200 523188909 /nfs/dbraw/zinc/18/89/09/523188909.db2.gz PMHQQHIVEYGCTL-RUZDIDTESA-N 1 1 464.631 5.082 10 0 JKAEMO COCC[N@H+](Cc1ccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)o1)Cc1cccc(OC)c1 ZINC000036156164 523747246 /nfs/dbraw/zinc/74/72/46/523747246.db2.gz UDYVJCKHCUEHGR-UHFFFAOYSA-N 1 1 493.550 5.499 10 0 JKAEMO COCC[N@@H+](Cc1ccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)o1)Cc1cccc(OC)c1 ZINC000036156164 523747257 /nfs/dbraw/zinc/74/72/57/523747257.db2.gz UDYVJCKHCUEHGR-UHFFFAOYSA-N 1 1 493.550 5.499 10 0 JKAEMO Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCC[N@@H+](Cc2ccc3c(c2)OCO3)C1 ZINC000014889067 525007206 /nfs/dbraw/zinc/00/72/06/525007206.db2.gz XTWJWURTQODCBS-QHCPKHFHSA-N 1 1 464.569 5.622 10 0 JKAEMO Cc1ccsc1C(=O)NCCCOc1ccc(C[NH+]2CCN(c3ccccc3Cl)CC2)cc1 ZINC000014979653 525823100 /nfs/dbraw/zinc/82/31/00/525823100.db2.gz XOKKXSIUOPJIRZ-UHFFFAOYSA-N 1 1 484.065 5.231 10 0 JKAEMO COc1cccc(C[N@@H+](Cc2ccc(C(O)(c3cccs3)c3cccs3)o2)C[C@@H]2CCCO2)c1 ZINC000036203392 525924367 /nfs/dbraw/zinc/92/43/67/525924367.db2.gz CDAPNNLSLRGNDU-QFIPXVFZSA-N 1 1 495.666 5.877 10 0 JKAEMO COc1cccc(C[N@H+](Cc2ccc(C(O)(c3cccs3)c3cccs3)o2)C[C@@H]2CCCO2)c1 ZINC000036203392 525924384 /nfs/dbraw/zinc/92/43/84/525924384.db2.gz CDAPNNLSLRGNDU-QFIPXVFZSA-N 1 1 495.666 5.877 10 0 JKAEMO O[C@H](COc1ccc(Cl)c(Cl)c1)C[N@H+]1CCCN(c2nc3ccc(Cl)cc3s2)CC1 ZINC000008616548 526288735 /nfs/dbraw/zinc/28/87/35/526288735.db2.gz DROWEXXNEQLJTD-HNNXBMFYSA-N 1 1 486.852 5.209 10 0 JKAEMO COc1ccc(NC(=O)c2cc3cc(C4(O)CC[NH+](Cc5cc(F)ccc5F)CC4)ccc3o2)cc1 ZINC000014999020 555843291 /nfs/dbraw/zinc/84/32/91/555843291.db2.gz YTTUUXPCPGGXMU-UHFFFAOYSA-N 1 1 492.522 5.456 10 0 JKAEMO C[C@H](c1cc(-c2ccccc2)n[nH]1)[N@@H+](C)Cc1cc2ccc(F)cc2n(Cc2cccnc2)c1=O ZINC000011911106 555858768 /nfs/dbraw/zinc/85/87/68/555858768.db2.gz FBGMLWATLPJBQH-LJQANCHMSA-N 1 1 467.548 5.167 10 0 JKAEMO C[N@@H+](Cc1ccc(OC[C@H]2CCCN(C(=O)C3CCC3)C2)cc1)Cc1cccc2ccccc21 ZINC000011977011 555875921 /nfs/dbraw/zinc/87/59/21/555875921.db2.gz KULCTXOIMLNOFN-DEOSSOPVSA-N 1 1 456.630 5.889 10 0 JKAEMO CCOc1cc(CNC[C@@H]2CCC[N@@H+]2CC)cc(Br)c1OCc1ccc(F)cc1 ZINC000022936215 555988511 /nfs/dbraw/zinc/98/85/11/555988511.db2.gz UPWHESWGYJNXRE-FQEVSTJZSA-N 1 1 465.407 5.140 10 0 JKAEMO CCOc1cc(CNC[C@@H]2CCC[N@H+]2CC)cc(Br)c1OCc1ccc(F)cc1 ZINC000022936215 555988513 /nfs/dbraw/zinc/98/85/13/555988513.db2.gz UPWHESWGYJNXRE-FQEVSTJZSA-N 1 1 465.407 5.140 10 0 JKAEMO CCOc1cc(CNC[C@H]2CCC[N@@H+]2CC)cc(Br)c1OCc1ccccc1Cl ZINC000022936189 555988567 /nfs/dbraw/zinc/98/85/67/555988567.db2.gz WOCRQSTYUTXXII-LJQANCHMSA-N 1 1 481.862 5.654 10 0 JKAEMO CCOc1cc(CNC[C@H]2CCC[N@H+]2CC)cc(Br)c1OCc1ccccc1Cl ZINC000022936189 555988569 /nfs/dbraw/zinc/98/85/69/555988569.db2.gz WOCRQSTYUTXXII-LJQANCHMSA-N 1 1 481.862 5.654 10 0 JKAEMO CC[N@@H+]1CCC[C@H]1CNCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000022936023 555988716 /nfs/dbraw/zinc/98/87/16/555988716.db2.gz GLPMOWRCGHUMJW-IBGZPJMESA-N 1 1 467.835 5.264 10 0 JKAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000022936023 555988719 /nfs/dbraw/zinc/98/87/19/555988719.db2.gz GLPMOWRCGHUMJW-IBGZPJMESA-N 1 1 467.835 5.264 10 0 JKAEMO CCOc1cc(CNC[C@H]2CCC[N@@H+]2CC)cc(Br)c1OCc1ccccc1F ZINC000022936234 555989041 /nfs/dbraw/zinc/98/90/41/555989041.db2.gz HTIMZKUIWMPCEK-LJQANCHMSA-N 1 1 465.407 5.140 10 0 JKAEMO CCOc1cc(CNC[C@H]2CCC[N@H+]2CC)cc(Br)c1OCc1ccccc1F ZINC000022936234 555989045 /nfs/dbraw/zinc/98/90/45/555989045.db2.gz HTIMZKUIWMPCEK-LJQANCHMSA-N 1 1 465.407 5.140 10 0 JKAEMO Nc1ccc2nc(SCC(=O)NC3CC[NH+](Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1 ZINC000000602832 562918617 /nfs/dbraw/zinc/91/86/17/562918617.db2.gz QOHFBKIKGAINLL-UHFFFAOYSA-N 1 1 481.474 5.058 10 0 in-vitro JKAEMO Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)C[N@@H+]3Cc3ccccc3)ccc2s1 ZINC000012079920 562959211 /nfs/dbraw/zinc/95/92/11/562959211.db2.gz WYUQTAMMJUHFNC-IRLDBZIGSA-N 1 1 460.628 5.374 10 0 JKAEMO Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)C[N@H+]3Cc3ccccc3)ccc2s1 ZINC000012079920 562959212 /nfs/dbraw/zinc/95/92/12/562959212.db2.gz WYUQTAMMJUHFNC-IRLDBZIGSA-N 1 1 460.628 5.374 10 0 JKAEMO COc1cc(-c2cnc3cccc(-c4ccc(C[NH+]5CCOCC5)c(C)c4)c3n2)cc(OC)c1OC ZINC000049070938 563201303 /nfs/dbraw/zinc/20/13/03/563201303.db2.gz GIEHCMJOLMYDLH-UHFFFAOYSA-N 1 1 485.584 5.130 10 0 JKAEMO CCOc1ccc(OC[C@H](C[N@@H+](C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)OC)cc1 ZINC000072181690 569699919 /nfs/dbraw/zinc/69/99/19/569699919.db2.gz XUSHRWKGYJCOBK-DEOSSOPVSA-N 1 1 472.029 5.126 10 0 JKAEMO COC(=O)C[C@@H](c1ccc(OCc2ccccc2)cc1)[N@@H+](Cc1ccccc1)[C@H](C)c1ccccc1 ZINC000077312363 569706031 /nfs/dbraw/zinc/70/60/31/569706031.db2.gz GBGFPJSLOSSHPI-NJHZRGNWSA-N 1 1 479.620 7.133 10 0 in-vitro JKAEMO CC[C@@H](NC(=O)c1ccccc1)[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(C)cc1 ZINC000036048236 569755865 /nfs/dbraw/zinc/75/58/65/569755865.db2.gz QCCZMSDQOXNMOQ-NAKRPHOHSA-N 1 1 458.602 5.320 10 0 JKAEMO CC[C@@H](NC(=O)c1ccccc1)[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccc(C)cc1 ZINC000036048236 569755867 /nfs/dbraw/zinc/75/58/67/569755867.db2.gz QCCZMSDQOXNMOQ-NAKRPHOHSA-N 1 1 458.602 5.320 10 0 JKAEMO CC[C@H](NC(=O)c1ccccc1)[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(C)cc1 ZINC000036048237 569755929 /nfs/dbraw/zinc/75/59/29/569755929.db2.gz QCCZMSDQOXNMOQ-LBNVMWSVSA-N 1 1 458.602 5.320 10 0 JKAEMO CC[C@H](NC(=O)c1ccccc1)[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccc(C)cc1 ZINC000036048237 569755930 /nfs/dbraw/zinc/75/59/30/569755930.db2.gz QCCZMSDQOXNMOQ-LBNVMWSVSA-N 1 1 458.602 5.320 10 0 JKAEMO Cc1nn(-c2ccc(F)cc2)c(Oc2ccc(F)cc2)c1C[N@H+](C[C@@H](O)COC(C)C)C(C)C ZINC000036346698 569770555 /nfs/dbraw/zinc/77/05/55/569770555.db2.gz GWBJUIOHINMCEM-HSZRJFAPSA-N 1 1 473.564 5.248 10 0 JKAEMO COc1cc(C[NH+]2CCC(N(c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1 ZINC000037560560 569795534 /nfs/dbraw/zinc/79/55/34/569795534.db2.gz CTGUKLHCCLOARL-UHFFFAOYSA-N 1 1 498.620 5.011 10 0 JKAEMO COc1ccc(C[N@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1OC ZINC000020909850 195245994 /nfs/dbraw/zinc/24/59/94/195245994.db2.gz GJBXKIKBIWOYPW-DEOSSOPVSA-N 1 1 466.585 5.602 10 0 JKAEMO COc1cc(C[NH2+]Cc2ccco2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876398 195236082 /nfs/dbraw/zinc/23/60/82/195236082.db2.gz OAWRIRIKAPHEOJ-UHFFFAOYSA-N 1 1 471.178 6.226 10 0 JKAEMO CC(C)[N@@H+](Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1)C[C@@H](O)c1ccccc1 ZINC000036205449 519663491 /nfs/dbraw/zinc/66/34/91/519663491.db2.gz NZYOBEXDTORAGV-HXUWFJFHSA-N 1 1 453.995 5.249 10 0 JKAEMO CC(C)[N@H+](Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1)C[C@@H](O)c1ccccc1 ZINC000036205449 519663495 /nfs/dbraw/zinc/66/34/95/519663495.db2.gz NZYOBEXDTORAGV-HXUWFJFHSA-N 1 1 453.995 5.249 10 0 JKAEMO CCC[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)C[C@@H](O)COC(C)C ZINC000036305180 521678429 /nfs/dbraw/zinc/67/84/29/521678429.db2.gz VECXSWIYIWRBBC-JOCHJYFZSA-N 1 1 472.029 5.531 10 0 JKAEMO COC(=O)c1sc2nc(C[N@H+]3CCC[C@H](c4ccccc4)C3)ccc2c1NC(=O)c1ccoc1 ZINC000014880055 522434463 /nfs/dbraw/zinc/43/44/63/522434463.db2.gz YSNOHWIVWSTCHF-SFHVURJKSA-N 1 1 475.570 5.308 10 0 JKAEMO Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)OCO3)C1 ZINC000014889065 525005508 /nfs/dbraw/zinc/00/55/08/525005508.db2.gz XTWJWURTQODCBS-HSZRJFAPSA-N 1 1 464.569 5.622 10 0 JKAEMO Cc1ccccc1C[NH+]1CCN(CCS[C@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000022462814 525144733 /nfs/dbraw/zinc/14/47/33/525144733.db2.gz KIPJSVIZACGFEX-HHHXNRCGSA-N 1 1 451.079 6.289 10 0 in-man JKAEMO COc1cccc(-c2cc3c(c(OC)c2)OCC[N@H+](Cc2ccc(SC)cc2)C3)c1OC ZINC000014987266 525710651 /nfs/dbraw/zinc/71/06/51/525710651.db2.gz JKNIMXUDYFVMHI-UHFFFAOYSA-N 1 1 451.588 5.496 10 0 JKAEMO COc1cccc(-c2cc3c(c(OC)c2)OCC[N@@H+](Cc2ccc(SC)cc2)C3)c1OC ZINC000014987266 525710660 /nfs/dbraw/zinc/71/06/60/525710660.db2.gz JKNIMXUDYFVMHI-UHFFFAOYSA-N 1 1 451.588 5.496 10 0 JKAEMO COc1cccc(C[N@@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)c1 ZINC000014998090 525958126 /nfs/dbraw/zinc/95/81/26/525958126.db2.gz ZTLUROCGJIHDJE-GGAORHGYSA-N 1 1 490.654 5.382 10 0 JKAEMO COc1cccc(C[N@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)c1 ZINC000014998090 525958134 /nfs/dbraw/zinc/95/81/34/525958134.db2.gz ZTLUROCGJIHDJE-GGAORHGYSA-N 1 1 490.654 5.382 10 0 JKAEMO O=C(NCCc1cccc(F)c1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@@H+]1Cc1ccccc1 ZINC000012278943 526418054 /nfs/dbraw/zinc/41/80/54/526418054.db2.gz GUZFXWQPKLBVKI-RPBOFIJWSA-N 1 1 452.570 5.059 10 0 JKAEMO Cc1nn(C)cc1C[N@@H+](C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(-c3ccco3)c2)CC1 ZINC000014967626 527691562 /nfs/dbraw/zinc/69/15/62/527691562.db2.gz OCMVEVOGZHNYNI-GDLZYMKVSA-N 1 1 496.655 5.584 10 0 JKAEMO COc1ccc(-c2nc(C[N@H+]3CCC[C@H](C(=O)N[C@@H]4CCCc5ccccc54)C3)c(C)o2)cc1 ZINC000009731880 555468930 /nfs/dbraw/zinc/46/89/30/555468930.db2.gz CNZVSPTYQYSMFQ-WIOPSUGQSA-N 1 1 459.590 5.064 10 0 JKAEMO CCCC[NH+](CCCC)CCCNCc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000013733972 555605515 /nfs/dbraw/zinc/60/55/15/555605515.db2.gz XQVRXGKRINOIBV-UHFFFAOYSA-N 1 1 474.520 7.378 10 0 JKAEMO CCOc1ccc(CN(CCC[NH+]2CCOCC2)C(=S)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000020176456 555682249 /nfs/dbraw/zinc/68/22/49/555682249.db2.gz UCEPCYAMQRRCLR-UHFFFAOYSA-N 1 1 482.477 5.313 10 0 JKAEMO COc1ccc(NC(=O)c2cc3cc(C4(O)CC[NH+](Cc5ccc(F)cc5F)CC4)ccc3o2)cc1 ZINC000015001468 555846556 /nfs/dbraw/zinc/84/65/56/555846556.db2.gz FGIIGZDOMLCHGS-UHFFFAOYSA-N 1 1 492.522 5.456 10 0 JKAEMO C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OC2CCN(C(=O)c3ccccn3)CC2)cc1 ZINC000015006202 555850961 /nfs/dbraw/zinc/85/09/61/555850961.db2.gz VJROGAXWWQLDHU-UHFFFAOYSA-N 1 1 471.626 5.612 10 0 JKAEMO C[C@@H](c1cc(-c2ccccc2)n[nH]1)[N@@H+](C)Cc1cc2ccc(F)cc2n(Cc2cccnc2)c1=O ZINC000011911107 555858623 /nfs/dbraw/zinc/85/86/23/555858623.db2.gz FBGMLWATLPJBQH-IBGZPJMESA-N 1 1 467.548 5.167 10 0 JKAEMO C[N@@H+](Cc1ccc(OC[C@@H]2CCCN(C(=O)C3CCC3)C2)cc1)Cc1cccc2ccccc21 ZINC000011977002 555875768 /nfs/dbraw/zinc/87/57/68/555875768.db2.gz KULCTXOIMLNOFN-XMMPIXPASA-N 1 1 456.630 5.889 10 0 JKAEMO COC(=O)c1sc2nc(C[N@H+]3CCCC[C@H]3C)ccc2c1NC(=O)c1ccccc1Cl ZINC000012152327 555926059 /nfs/dbraw/zinc/92/60/59/555926059.db2.gz GWWRGFWDWSXTBA-CQSZACIVSA-N 1 1 457.983 5.363 10 0 JKAEMO CC[N@@H+]1CCC[C@H]1CNCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 ZINC000022936029 555988532 /nfs/dbraw/zinc/98/85/32/555988532.db2.gz KHPSKGZHKKYQHO-SFHVURJKSA-N 1 1 467.835 5.264 10 0 JKAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 ZINC000022936029 555988534 /nfs/dbraw/zinc/98/85/34/555988534.db2.gz KHPSKGZHKKYQHO-SFHVURJKSA-N 1 1 467.835 5.264 10 0 JKAEMO CCOc1cc(CNC[C@@H]2CCC[N@@H+]2CC)cc(Br)c1OCc1ccccc1F ZINC000022936232 555988579 /nfs/dbraw/zinc/98/85/79/555988579.db2.gz HTIMZKUIWMPCEK-IBGZPJMESA-N 1 1 465.407 5.140 10 0 JKAEMO CCOc1cc(CNC[C@@H]2CCC[N@H+]2CC)cc(Br)c1OCc1ccccc1F ZINC000022936232 555988581 /nfs/dbraw/zinc/98/85/81/555988581.db2.gz HTIMZKUIWMPCEK-IBGZPJMESA-N 1 1 465.407 5.140 10 0 JKAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000022936196 555988740 /nfs/dbraw/zinc/98/87/40/555988740.db2.gz DRNZTZZCNZFQIJ-LJQANCHMSA-N 1 1 472.254 5.909 10 0 JKAEMO CCN1CCC[C@@H]1C[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000022936196 555988743 /nfs/dbraw/zinc/98/87/43/555988743.db2.gz DRNZTZZCNZFQIJ-LJQANCHMSA-N 1 1 472.254 5.909 10 0 JKAEMO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000022936293 555989111 /nfs/dbraw/zinc/98/91/11/555989111.db2.gz HXJQXAHGSNALBQ-GOSISDBHSA-N 1 1 457.829 5.808 10 0 JKAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000022936293 555989113 /nfs/dbraw/zinc/98/91/13/555989113.db2.gz HXJQXAHGSNALBQ-GOSISDBHSA-N 1 1 457.829 5.808 10 0 JKAEMO CC[N@@H+]1CCC[C@H]1CNCc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000022936936 555989835 /nfs/dbraw/zinc/98/98/35/555989835.db2.gz GWHYXCLMZJEOHQ-SFHVURJKSA-N 1 1 482.260 5.365 10 0 JKAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000022936936 555989838 /nfs/dbraw/zinc/98/98/38/555989838.db2.gz GWHYXCLMZJEOHQ-SFHVURJKSA-N 1 1 482.260 5.365 10 0 JKAEMO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@H+]1CCC[C@@H](c2nc3ccccc3o2)C1 ZINC000019760820 556366831 /nfs/dbraw/zinc/36/68/31/556366831.db2.gz RVBDBMBHBHPLSW-OAHLLOKOSA-N 1 1 451.910 5.553 10 0 JKAEMO CC(=O)Nc1c(Br)cc(Br)cc1C[N@H+](C)C12CC3CC(CC(C3)C1)C2 ZINC000004214737 562932722 /nfs/dbraw/zinc/93/27/22/562932722.db2.gz HJJAXSOTUNRQSF-UHFFFAOYSA-N 1 1 470.249 5.571 10 0 in-man JKAEMO O[C@H](CCC[N@H+]1CC[C@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ccc(F)cc1 ZINC000026180632 563023792 /nfs/dbraw/zinc/02/37/92/563023792.db2.gz HVWWOIDJLSKQLV-DOEKTCAHSA-N 1 1 452.520 5.927 10 0 JKAEMO O=C(/C=C/c1ccccc1)Nc1ccc(N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)nc1 ZINC000034667881 569640573 /nfs/dbraw/zinc/64/05/73/569640573.db2.gz XMBQDLKOODEHGX-MDWZMJQESA-N 1 1 466.507 5.075 10 0 JKAEMO CC(C)(C)c1ccc([C@@H](O)CCC[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022463111 519048791 /nfs/dbraw/zinc/04/87/91/519048791.db2.gz DCWPQKGBKYLNRG-LJAQVGFWSA-N 1 1 456.674 6.205 10 0 in-man JKAEMO CCC[N@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C ZINC000033457545 519864286 /nfs/dbraw/zinc/86/42/86/519864286.db2.gz SIGUESLDUAWFPE-BERHBOFZSA-N 1 1 451.655 5.071 10 0 JKAEMO CCC[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)C[C@H](O)COC(C)C ZINC000036305178 521678690 /nfs/dbraw/zinc/67/86/90/521678690.db2.gz VECXSWIYIWRBBC-QFIPXVFZSA-N 1 1 472.029 5.531 10 0 JKAEMO COC(=O)c1sc2nc(C[N@H+]3CCC[C@@H](c4ccccc4)C3)ccc2c1NC(=O)c1ccoc1 ZINC000014880053 522434788 /nfs/dbraw/zinc/43/47/88/522434788.db2.gz YSNOHWIVWSTCHF-GOSISDBHSA-N 1 1 475.570 5.308 10 0 JKAEMO COc1ccc(C[N@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)cc1 ZINC000014990222 524027559 /nfs/dbraw/zinc/02/75/59/524027559.db2.gz WKMPKFCZXKWLME-XMMPIXPASA-N 1 1 450.586 5.902 10 0 JKAEMO COc1ccc(C[N@H+]2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc(C(F)(F)F)cc3)C2)c2ccccc12 ZINC000014889224 524038479 /nfs/dbraw/zinc/03/84/79/524038479.db2.gz YRDGBWWCHLGTJR-BWKNWUBXSA-N 1 1 482.546 5.880 10 0 JKAEMO COc1ccc(Cl)cc1NC(=O)Nc1ccc(Nc2cc(N3CCCC3)nc(C)[nH+]2)cc1 ZINC000033326706 524235776 /nfs/dbraw/zinc/23/57/76/524235776.db2.gz SWYBVUPTPKETEW-UHFFFAOYSA-N 1 1 452.946 5.435 10 0 JKAEMO COc1ccc(Cl)cc1NC(=O)Nc1ccc(Nc2cc(N3CCCC3)[nH+]c(C)n2)cc1 ZINC000033326706 524235782 /nfs/dbraw/zinc/23/57/82/524235782.db2.gz SWYBVUPTPKETEW-UHFFFAOYSA-N 1 1 452.946 5.435 10 0 JKAEMO COc1cccc(C[N@@H+](Cc2ccc(C(O)(c3cccs3)c3cccs3)o2)C[C@H]2CCCO2)c1 ZINC000036203398 525925090 /nfs/dbraw/zinc/92/50/90/525925090.db2.gz CDAPNNLSLRGNDU-JOCHJYFZSA-N 1 1 495.666 5.877 10 0 JKAEMO COc1cccc(C[N@H+](Cc2ccc(C(O)(c3cccs3)c3cccs3)o2)C[C@H]2CCCO2)c1 ZINC000036203398 525925101 /nfs/dbraw/zinc/92/51/01/525925101.db2.gz CDAPNNLSLRGNDU-JOCHJYFZSA-N 1 1 495.666 5.877 10 0 JKAEMO Cc1ccc(C(=O)N2CCC[C@@H](COc3ccc(C[N@H+]4CCc5ccccc5C4)cc3)C2)s1 ZINC000014967756 526097876 /nfs/dbraw/zinc/09/78/76/526097876.db2.gz AFHMYOFRKIROOT-HSZRJFAPSA-N 1 1 460.643 5.546 10 0 JKAEMO O=C([C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020508579 526572391 /nfs/dbraw/zinc/57/23/91/526572391.db2.gz JVOSCCVTDWBAFM-NSOVKSMOSA-N 1 1 499.680 5.316 10 0 JKAEMO Cc1cnc(SC[C@@H]2CCCO2)nc1[C@H]1CCC[N@@H+](Cc2cccn2-c2ccc(Cl)cn2)C1 ZINC000019837248 555507137 /nfs/dbraw/zinc/50/71/37/555507137.db2.gz DWHHODKBASFVLG-UGKGYDQZSA-N 1 1 484.069 5.275 10 0 JKAEMO COc1ccccc1C[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013720400 555595930 /nfs/dbraw/zinc/59/59/30/555595930.db2.gz IHVKAACTFMWBIS-UHFFFAOYSA-N 1 1 481.217 6.633 10 0 JKAEMO Cc1[nH]c2c(cccc2C(=O)N2CCC(Oc3cccc(C[N@@H+](C)Cc4ccoc4)c3)CC2)c1C ZINC000011970638 555873626 /nfs/dbraw/zinc/87/36/26/555873626.db2.gz BXALPAONKILUBN-UHFFFAOYSA-N 1 1 471.601 5.693 10 0 JKAEMO CC[N@@H+]1CCC[C@H]1CNCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000022936295 555989066 /nfs/dbraw/zinc/98/90/66/555989066.db2.gz HXJQXAHGSNALBQ-SFHVURJKSA-N 1 1 457.829 5.808 10 0 JKAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000022936295 555989070 /nfs/dbraw/zinc/98/90/70/555989070.db2.gz HXJQXAHGSNALBQ-SFHVURJKSA-N 1 1 457.829 5.808 10 0 JKAEMO CCOc1cc(CNC[C@H]2CCC[N@@H+]2CC)cc(Br)c1OCc1ccc(C)cc1 ZINC000022936785 555989872 /nfs/dbraw/zinc/98/98/72/555989872.db2.gz LCMCOMKVXWKQFI-OAQYLSRUSA-N 1 1 461.444 5.309 10 0 JKAEMO CCOc1cc(CNC[C@H]2CCC[N@H+]2CC)cc(Br)c1OCc1ccc(C)cc1 ZINC000022936785 555989874 /nfs/dbraw/zinc/98/98/74/555989874.db2.gz LCMCOMKVXWKQFI-OAQYLSRUSA-N 1 1 461.444 5.309 10 0 JKAEMO Clc1ccc(Cc2nc3cc(Cl)c(Cl)cc3n2C[C@H]2CCC[N@H+]3CCCC[C@H]23)cc1Cl ZINC000005596645 562934482 /nfs/dbraw/zinc/93/44/82/562934482.db2.gz FCEWISVPFUXPPJ-OPAMFIHVSA-N 1 1 497.297 7.505 10 0 JKAEMO COc1ccc([C@@H](OCCN2CC[NH+](CCCC(=O)c3ccc(F)cc3)CC2)c2ccccc2)cc1 ZINC000022942298 563019869 /nfs/dbraw/zinc/01/98/69/563019869.db2.gz DFNYDADZMXPPLY-PMERELPUSA-N 1 1 490.619 5.221 10 0 in-man JKAEMO COc1ccc(C(C)C)cc1CN[C@H]1C2CC[NH+](CC2)[C@H]1C(c1ccccc1)c1ccccc1 ZINC000040664618 563147385 /nfs/dbraw/zinc/14/73/85/563147385.db2.gz XPNMCDYOYIKVGB-CONSDPRKSA-N 1 1 454.658 6.203 10 0 in-man JKAEMO COc1ccc(C[C@@H](C)[N@H+](Cc2ccccc2)C[C@H](O)c2ccc(OCc3ccccc3)c(N)c2)cc1 ZINC000033990729 569639456 /nfs/dbraw/zinc/63/94/56/569639456.db2.gz TVLLMHMSGGBZNO-XJFCNFDWSA-N 1 1 496.651 6.023 10 0 in-vitro JKAEMO C[N@@H+]1CCc2c(sc3c2CN(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)c2cccn2-3)C1 ZINC000035427071 569694183 /nfs/dbraw/zinc/69/41/83/569694183.db2.gz XCFFIUSJVFJPBS-VWLOTQADSA-N 1 1 454.599 5.664 10 0 JKAEMO C[N@H+]1CCc2c(sc3c2CN(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)c2cccn2-3)C1 ZINC000035427071 569694184 /nfs/dbraw/zinc/69/41/84/569694184.db2.gz XCFFIUSJVFJPBS-VWLOTQADSA-N 1 1 454.599 5.664 10 0 JKAEMO C[N@@H+]1CCc2c(sc3c2CN(C(=O)Nc2ccccc2)[C@H](c2ccccc2)c2cccn2-3)C1 ZINC000035427073 569694246 /nfs/dbraw/zinc/69/42/46/569694246.db2.gz XCFFIUSJVFJPBS-RUZDIDTESA-N 1 1 454.599 5.664 10 0 JKAEMO C[N@H+]1CCc2c(sc3c2CN(C(=O)Nc2ccccc2)[C@H](c2ccccc2)c2cccn2-3)C1 ZINC000035427073 569694247 /nfs/dbraw/zinc/69/42/47/569694247.db2.gz XCFFIUSJVFJPBS-RUZDIDTESA-N 1 1 454.599 5.664 10 0 JKAEMO CC(=O)Nc1ccc(C[N@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)s1 ZINC000020914375 195246257 /nfs/dbraw/zinc/24/62/57/195246257.db2.gz ZWWHIGWSWWRPDT-QFIPXVFZSA-N 1 1 469.614 5.605 10 0 JKAEMO CC(C)[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C[C@@H]1CCCO1 ZINC000036305024 519800616 /nfs/dbraw/zinc/80/06/16/519800616.db2.gz LUTKLDWZCRQZSO-URXFXBBRSA-N 1 1 484.040 5.531 10 0 JKAEMO COC(=O)c1sc2nc(C[N@@H+](C)[C@H](C)c3cccs3)ccc2c1NC(=O)COc1ccccc1 ZINC000014993987 522431501 /nfs/dbraw/zinc/43/15/01/522431501.db2.gz GHPTVLGNPSYOPD-MRXNPFEDSA-N 1 1 495.626 5.355 10 0 JKAEMO COc1ccc(C[N@H+]2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC(C)C)c2ccccc12 ZINC000014993765 524042506 /nfs/dbraw/zinc/04/25/06/524042506.db2.gz TXPQCJCECQQSDC-QPPBQGQZSA-N 1 1 452.595 5.247 10 0 JKAEMO Cc1ccc(C(=O)N2CCC[C@H](COc3ccc(C[N@H+]4CCc5ccccc5C4)cc3)C2)s1 ZINC000014967761 526103924 /nfs/dbraw/zinc/10/39/24/526103924.db2.gz AFHMYOFRKIROOT-QHCPKHFHSA-N 1 1 460.643 5.546 10 0 JKAEMO Cc1oc(-c2ccc(Cl)cc2)nc1C[N@H+]1CCC[C@@H](C(=O)N[C@@H]2CCCc3ccccc32)C1 ZINC000020240841 526731261 /nfs/dbraw/zinc/73/12/61/526731261.db2.gz OCJGIZBLPLASSZ-ZJSXRUAMSA-N 1 1 464.009 5.709 10 0 JKAEMO Cc1oc(-c2cccc(C)c2)nc1C[N@H+]1CCC[C@H](C(=O)NCCc2ccc(Cl)cc2)C1 ZINC000008597897 526733041 /nfs/dbraw/zinc/73/30/41/526733041.db2.gz DNBSWMXOBBPNKG-QFIPXVFZSA-N 1 1 451.998 5.183 10 0 JKAEMO O=C(Nc1ccc(F)c(F)c1)c1cc2cc(C3(O)CC[NH+](Cc4ccc(F)cc4F)CC3)ccc2o1 ZINC000012327570 527195589 /nfs/dbraw/zinc/19/55/89/527195589.db2.gz GSHOMFYLHZVDOD-UHFFFAOYSA-N 1 1 498.476 5.725 10 0 JKAEMO Cc1oc(-c2ccc(Cl)cc2)nc1C[N@H+]1CCC[C@H](C(=O)N[C@@H]2CCCc3ccccc32)C1 ZINC000020240843 555736151 /nfs/dbraw/zinc/73/61/51/555736151.db2.gz OCJGIZBLPLASSZ-XUZZJYLKSA-N 1 1 464.009 5.709 10 0 JKAEMO O=C(NC1CCCC1)c1ccc(N2CCC([N@H+]3CCC[C@@H]3c3nc4ccccc4s3)CC2)cc1 ZINC000011791127 555827572 /nfs/dbraw/zinc/82/75/72/555827572.db2.gz VOTVRTFUEFYBLI-RUZDIDTESA-N 1 1 474.674 5.775 10 0 JKAEMO COc1ccc2ccccc2c1C[N@H+]1C[C@H](Sc2ccc(F)cc2)C[C@H]1C(=O)NC(C)C ZINC000012037371 555890336 /nfs/dbraw/zinc/89/03/36/555890336.db2.gz PINFYGHWJWLIDB-QPPBQGQZSA-N 1 1 452.595 5.247 10 0 JKAEMO O=C1CC[C@@H]2C[N@@H+](Cc3cc4ccccc4[nH]3)CC[C@@H]2N1CC(c1ccccc1)c1ccccc1 ZINC000012155970 555928281 /nfs/dbraw/zinc/92/82/81/555928281.db2.gz JXPNFJWFMGZSQD-VIZCGCQYSA-N 1 1 463.625 5.813 10 0 JKAEMO CCOc1cc(CNC[C@H]2CCC[N@@H+]2CC)cc(Br)c1OCc1ccc(F)cc1 ZINC000022936218 555988593 /nfs/dbraw/zinc/98/85/93/555988593.db2.gz UPWHESWGYJNXRE-HXUWFJFHSA-N 1 1 465.407 5.140 10 0 JKAEMO CCOc1cc(CNC[C@H]2CCC[N@H+]2CC)cc(Br)c1OCc1ccc(F)cc1 ZINC000022936218 555988598 /nfs/dbraw/zinc/98/85/98/555988598.db2.gz UPWHESWGYJNXRE-HXUWFJFHSA-N 1 1 465.407 5.140 10 0 JKAEMO CCOc1cc(CNC[C@H]2CCC[N@@H+]2CC)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022936263 555989119 /nfs/dbraw/zinc/98/91/19/555989119.db2.gz IYWJAQATRJOWFN-LJQANCHMSA-N 1 1 471.856 6.198 10 0 JKAEMO CCOc1cc(CNC[C@H]2CCC[N@H+]2CC)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022936263 555989122 /nfs/dbraw/zinc/98/91/22/555989122.db2.gz IYWJAQATRJOWFN-LJQANCHMSA-N 1 1 471.856 6.198 10 0 JKAEMO CCOc1cc(CNC[C@@H]2CCC[N@@H+]2CC)cc(Br)c1OCc1ccc(C)cc1 ZINC000022936783 555989884 /nfs/dbraw/zinc/98/98/84/555989884.db2.gz LCMCOMKVXWKQFI-NRFANRHFSA-N 1 1 461.444 5.309 10 0 JKAEMO CCOc1cc(CNC[C@@H]2CCC[N@H+]2CC)cc(Br)c1OCc1ccc(C)cc1 ZINC000022936783 555989886 /nfs/dbraw/zinc/98/98/86/555989886.db2.gz LCMCOMKVXWKQFI-NRFANRHFSA-N 1 1 461.444 5.309 10 0 JKAEMO COc1ccc([C@H](OCCN2CC[NH+](CCCC(=O)c3ccc(F)cc3)CC2)c2ccccc2)cc1 ZINC000019361072 563014887 /nfs/dbraw/zinc/01/48/87/563014887.db2.gz DFNYDADZMXPPLY-SSEXGKCCSA-N 1 1 490.619 5.221 10 0 in-man JKAEMO COc1cccc(-c2nc3cc(Cl)ccc3cc2C[NH2+]C[C@@H]2CCCN3CCCC[C@H]23)c1OC ZINC000064609605 569622960 /nfs/dbraw/zinc/62/29/60/569622960.db2.gz RHENZTAMNRYXLL-NBGIEHNGSA-N 1 1 480.052 5.927 10 0 JKAEMO CCOc1ccc(OC[C@@H](C[N@@H+](C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)OC)cc1 ZINC000072181689 569699845 /nfs/dbraw/zinc/69/98/45/569699845.db2.gz XUSHRWKGYJCOBK-XMMPIXPASA-N 1 1 472.029 5.126 10 0 JKAEMO CC[C@@H](NC(=O)c1ccccc1)[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(C)cc1 ZINC000036048238 569755911 /nfs/dbraw/zinc/75/59/11/569755911.db2.gz QCCZMSDQOXNMOQ-LEAFIULHSA-N 1 1 458.602 5.320 10 0 JKAEMO CC[C@@H](NC(=O)c1ccccc1)[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccc(C)cc1 ZINC000036048238 569755912 /nfs/dbraw/zinc/75/59/12/569755912.db2.gz QCCZMSDQOXNMOQ-LEAFIULHSA-N 1 1 458.602 5.320 10 0 JKAEMO CC[C@H](NC(=O)c1ccccc1)[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(C)cc1 ZINC000036048235 569755945 /nfs/dbraw/zinc/75/59/45/569755945.db2.gz QCCZMSDQOXNMOQ-LSYYVWMOSA-N 1 1 458.602 5.320 10 0 JKAEMO CC[C@H](NC(=O)c1ccccc1)[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccc(C)cc1 ZINC000036048235 569755946 /nfs/dbraw/zinc/75/59/46/569755946.db2.gz QCCZMSDQOXNMOQ-LSYYVWMOSA-N 1 1 458.602 5.320 10 0 JKAEMO COc1ccc(-c2nc(C[N@H+]3CCC[C@@H](C(=O)N[C@H]4CCCc5ccccc54)C3)c(C)o2)cc1 ZINC000245257681 570060719 /nfs/dbraw/zinc/06/07/19/570060719.db2.gz CNZVSPTYQYSMFQ-RDGATRHJSA-N 1 1 459.590 5.064 10 0 JKAEMO COc1ccc2cc(C[NH2+]Cc3c(C)nn(C)c3C)c(OCc3ccccc3Cl)nc2c1 ZINC000012726889 195097649 /nfs/dbraw/zinc/09/76/49/195097649.db2.gz IEWIMDBLGMXZCT-UHFFFAOYSA-N 1 1 450.970 5.116 10 0 JKAEMO COCC[N@H+](Cc1ccc(C(O)(c2ccccc2)c2ccccc2)o1)Cc1cccc(OC)c1 ZINC000036156148 523746673 /nfs/dbraw/zinc/74/66/73/523746673.db2.gz SCXWWPKTZJVPRR-UHFFFAOYSA-N 1 1 457.570 5.221 10 0 JKAEMO COCC[N@@H+](Cc1ccc(C(O)(c2ccccc2)c2ccccc2)o1)Cc1cccc(OC)c1 ZINC000036156148 523746680 /nfs/dbraw/zinc/74/66/80/523746680.db2.gz SCXWWPKTZJVPRR-UHFFFAOYSA-N 1 1 457.570 5.221 10 0 JKAEMO Cc1[nH]c2ccc(C(=O)N3CCC(Oc4cccc(C[N@@H+](C)Cc5cccs5)c4)CC3)cc2c1C ZINC000014961882 525422799 /nfs/dbraw/zinc/42/27/99/525422799.db2.gz OWNHAOSDSBNBAV-UHFFFAOYSA-N 1 1 487.669 6.162 10 0 JKAEMO Cc1ccc(C(=O)N2CCC(Oc3ccc(C[N@@H+](C)Cc4cc5ccccc5s4)cc3)CC2)cc1 ZINC000014988884 526086606 /nfs/dbraw/zinc/08/66/06/526086606.db2.gz RWZOVQHMDCURKC-UHFFFAOYSA-N 1 1 484.665 6.525 10 0 JKAEMO S=C(Nc1ccc(Cl)c(Cl)c1)N(CCC[NH+]1CCOCC1)Cc1ccc(Cl)cc1 ZINC000020457712 526385770 /nfs/dbraw/zinc/38/57/70/526385770.db2.gz GDUHUACLNCIDJG-UHFFFAOYSA-N 1 1 472.869 5.568 10 0 JKAEMO Cc1cccc(CN(CCC[NH+]2CCOCC2)C(=S)Nc2ccc(Cl)cc2C(F)(F)F)c1 ZINC000020408070 555787851 /nfs/dbraw/zinc/78/78/51/555787851.db2.gz MILIDFBMDYRUKY-UHFFFAOYSA-N 1 1 486.003 5.589 10 0 JKAEMO O=C(NC1CCCC1)c1ccc(N2CCC([N@H+]3CCC[C@H]3c3nc4ccccc4s3)CC2)cc1 ZINC000011791128 555827488 /nfs/dbraw/zinc/82/74/88/555827488.db2.gz VOTVRTFUEFYBLI-VWLOTQADSA-N 1 1 474.674 5.775 10 0 JKAEMO CC1=C(CC[N@@H+](C)Cc2nnc(SCCCO)n2-c2cccc(Cl)c2)C(C)(C)CCC1 ZINC000012034511 555888289 /nfs/dbraw/zinc/88/82/89/555888289.db2.gz WXDUUICEMUPZLY-UHFFFAOYSA-N 1 1 463.091 5.744 10 0 JKAEMO CC1=C(CC[N@H+](C)Cc2nnc(SCCCO)n2-c2cccc(Cl)c2)C(C)(C)CCC1 ZINC000012034511 555888291 /nfs/dbraw/zinc/88/82/91/555888291.db2.gz WXDUUICEMUPZLY-UHFFFAOYSA-N 1 1 463.091 5.744 10 0 JKAEMO C[N@@H+](Cc1ccc(OC2CCN(C(=O)Cc3ccccc3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000012157059 555929028 /nfs/dbraw/zinc/92/90/28/555929028.db2.gz AQBJRECEEJKQJR-UHFFFAOYSA-N 1 1 479.624 5.479 10 0 JKAEMO CCOc1cc(CNC[C@@H]2CCC[N@@H+]2CC)cc(Br)c1OCc1ccccc1Cl ZINC000022936186 555988636 /nfs/dbraw/zinc/98/86/36/555988636.db2.gz WOCRQSTYUTXXII-IBGZPJMESA-N 1 1 481.862 5.654 10 0 JKAEMO CCOc1cc(CNC[C@@H]2CCC[N@H+]2CC)cc(Br)c1OCc1ccccc1Cl ZINC000022936186 555988642 /nfs/dbraw/zinc/98/86/42/555988642.db2.gz WOCRQSTYUTXXII-IBGZPJMESA-N 1 1 481.862 5.654 10 0 JKAEMO CCOc1cc(CNC[C@@H]2CCC[N@@H+]2CC)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022936261 555988983 /nfs/dbraw/zinc/98/89/83/555988983.db2.gz IYWJAQATRJOWFN-IBGZPJMESA-N 1 1 471.856 6.198 10 0 JKAEMO CCOc1cc(CNC[C@@H]2CCC[N@H+]2CC)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022936261 555988986 /nfs/dbraw/zinc/98/89/86/555988986.db2.gz IYWJAQATRJOWFN-IBGZPJMESA-N 1 1 471.856 6.198 10 0 JKAEMO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000022936933 555989782 /nfs/dbraw/zinc/98/97/82/555989782.db2.gz GWHYXCLMZJEOHQ-GOSISDBHSA-N 1 1 482.260 5.365 10 0 JKAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000022936933 555989785 /nfs/dbraw/zinc/98/97/85/555989785.db2.gz GWHYXCLMZJEOHQ-GOSISDBHSA-N 1 1 482.260 5.365 10 0 JKAEMO CC(C)(C)c1cc(CN2CC[NH+](C[C@@H](O)c3ccc(Cl)cc3)CC2)cc(C(C)(C)C)c1O ZINC000022945071 555993523 /nfs/dbraw/zinc/99/35/23/555993523.db2.gz ZGSFWANJADAZQC-XMMPIXPASA-N 1 1 459.074 5.492 10 0 JKAEMO CC(=O)N1CCC[C@H]2[C@@H](C[C@@H]3CC[C@H]4C(=N3)C[C@@H]3C[C@@H](C)C[C@H]5[C@@H]3C[C@@H]4C[N@@H+]5C)C[C@H](C)C[C@H]21 ZINC000056871308 560083167 /nfs/dbraw/zinc/08/31/67/560083167.db2.gz ZGALAVFQYJOLRQ-XLMCSZFMSA-N 1 1 467.742 5.656 10 0 biogenic,in-vitro JKAEMO COC(=O)C1=CN2CCc3c4ccccc4[nH]c3[C@@]2(C)[C@@H]2C[N@@H+]3CCc4c5ccccc5[nH]c4[C@H]3C[C@H]12 ZINC000004097969 560195078 /nfs/dbraw/zinc/19/50/78/560195078.db2.gz SHKMVIVFLHPOSB-TVRWTGHXSA-N 1 1 492.623 5.029 10 0 in-vitro JKAEMO COC(=O)C1=CN2CCc3c4ccccc4[nH]c3[C@@]2(C)[C@@H]2C[N@H+]3CCc4c5ccccc5[nH]c4[C@H]3C[C@H]12 ZINC000004097969 560195081 /nfs/dbraw/zinc/19/50/81/560195081.db2.gz SHKMVIVFLHPOSB-TVRWTGHXSA-N 1 1 492.623 5.029 10 0 in-vitro JKAEMO CC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2C[N@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C ZINC000013613346 562979830 /nfs/dbraw/zinc/97/98/30/562979830.db2.gz NDZYPHLNJZSQJY-QNWVGRARSA-N 1 1 486.657 5.428 10 0 JKAEMO COc1cccc(N(C(=O)c2cccs2)C2CC[NH+](Cc3ccc(F)c(Cl)c3)CC2)c1 ZINC000034683441 569644281 /nfs/dbraw/zinc/64/42/81/569644281.db2.gz LJATVBSARPTJSO-UHFFFAOYSA-N 1 1 458.986 5.861 10 0 JKAEMO Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)[N@@H+]2CC[C@H](NC(=O)OC(C)(C)C)c1ccccc1 ZINC000035636631 569705681 /nfs/dbraw/zinc/70/56/81/569705681.db2.gz RFEKTEIXVDWMKV-UZLDWMDBSA-N 1 1 467.658 5.534 10 0 in-vitro JKAEMO Cc1nn(-c2ccc(F)cc2)c(Oc2ccc(F)cc2)c1C[N@H+](C[C@H](O)COC(C)C)C(C)C ZINC000036346697 569770692 /nfs/dbraw/zinc/77/06/92/569770692.db2.gz GWBJUIOHINMCEM-QHCPKHFHSA-N 1 1 473.564 5.248 10 0 JKAEMO O=C(C[N@H+]1CC[C@@H](c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1)c1ccccc1 ZINC000146023897 569867803 /nfs/dbraw/zinc/86/78/03/569867803.db2.gz JILUSNRNKUIVFE-RPBOFIJWSA-N 1 1 473.979 6.325 10 0 JKAEMO Cc1oc(-c2ccc(Cl)cc2)nc1C[N@H+]1CCC[C@H](C(=O)N[C@H]2CCCc3ccccc32)C1 ZINC000252004534 570079636 /nfs/dbraw/zinc/07/96/36/570079636.db2.gz OCJGIZBLPLASSZ-URXFXBBRSA-N 1 1 464.009 5.709 10 0 JKAEMO Cc1oc(-c2ccc(Cl)cc2)nc1C[N@H+]1CCC[C@@H](C(=O)N[C@H]2CCCc3ccccc32)C1 ZINC000252004531 570079650 /nfs/dbraw/zinc/07/96/50/570079650.db2.gz OCJGIZBLPLASSZ-QPPBQGQZSA-N 1 1 464.009 5.709 10 0 JKAEMO