smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc(Oc2cccc(C[NH+]3CCC([NH+]4CCN(c5ccccc5)CC4)CC3)c2)cc1 ZINC000004549207 132272171 /nfs/dbraw/zinc/27/21/71/132272171.db2.gz ZBSGVXKIIFBCSW-UHFFFAOYSA-N 2 2 427.592 5.266 50 0 IKAALP Cc1oc(-c2cccs2)nc1C[N@H+](C)C[C@@H]1CCC[NH+](CCc2ccc(F)cc2)C1 ZINC000012471578 526745674 /nfs/dbraw/zinc/74/56/74/526745674.db2.gz KFOVMCQZWDFKPG-FQEVSTJZSA-N 2 2 427.589 5.237 50 0 IKAALP Cc1oc(-c2cccs2)nc1C[N@@H+](C)C[C@@H]1CCC[NH+](CCc2ccc(F)cc2)C1 ZINC000012471578 526745679 /nfs/dbraw/zinc/74/56/79/526745679.db2.gz KFOVMCQZWDFKPG-FQEVSTJZSA-N 2 2 427.589 5.237 50 0 IKAALP Cc1oc(-c2cccs2)nc1C[NH+](C)C[C@@H]1CCC[N@H+](CCc2ccc(F)cc2)C1 ZINC000012471578 526745684 /nfs/dbraw/zinc/74/56/84/526745684.db2.gz KFOVMCQZWDFKPG-FQEVSTJZSA-N 2 2 427.589 5.237 50 0 IKAALP Cc1oc(-c2cccs2)nc1C[NH+](C)C[C@@H]1CCC[N@@H+](CCc2ccc(F)cc2)C1 ZINC000012471578 526745694 /nfs/dbraw/zinc/74/56/94/526745694.db2.gz KFOVMCQZWDFKPG-FQEVSTJZSA-N 2 2 427.589 5.237 50 0 IKAALP CC(=O)Nc1ccc(C[N@@H+](Cc2cccnc2)C[C@@H]2CCC[NH+](C3CCCCC3)C2)cc1 ZINC000011937591 556379630 /nfs/dbraw/zinc/37/96/30/556379630.db2.gz CYHHJKJBSWMOQA-VWLOTQADSA-N 2 2 434.628 5.087 50 0 IKAALP CC(=O)Nc1ccc(C[N@H+](Cc2cccnc2)C[C@@H]2CCC[NH+](C3CCCCC3)C2)cc1 ZINC000011937591 556379633 /nfs/dbraw/zinc/37/96/33/556379633.db2.gz CYHHJKJBSWMOQA-VWLOTQADSA-N 2 2 434.628 5.087 50 0 IKAALP CC(=O)Nc1ccc(C[NH+](Cc2cccnc2)C[C@@H]2CCC[N@@H+](C3CCCCC3)C2)cc1 ZINC000011937591 556379636 /nfs/dbraw/zinc/37/96/36/556379636.db2.gz CYHHJKJBSWMOQA-VWLOTQADSA-N 2 2 434.628 5.087 50 0 IKAALP CC(=O)Nc1ccc(C[NH+](Cc2cccnc2)C[C@@H]2CCC[N@H+](C3CCCCC3)C2)cc1 ZINC000011937591 556379639 /nfs/dbraw/zinc/37/96/39/556379639.db2.gz CYHHJKJBSWMOQA-VWLOTQADSA-N 2 2 434.628 5.087 50 0 IKAALP CC[NH+](CC)[C@H](C(=O)Nc1cccc(-c2[nH+]ccn2C)c1)c1cccc(C(F)(F)F)c1 ZINC000072284642 556475468 /nfs/dbraw/zinc/47/54/68/556475468.db2.gz OHJZWSHFYHCFIX-FQEVSTJZSA-N 2 2 430.474 5.128 50 0 IKAALP Nc1[nH+]cccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2([NH3+])CCC2)cc1 ZINC000072315647 556655037 /nfs/dbraw/zinc/65/50/37/556655037.db2.gz HNFMVVHMKGFCMB-UHFFFAOYSA-N 2 2 432.531 5.070 50 0 in-vitro IKAALP COc1cc(C[N@@H+](Cc2cccnc2)C[C@H]2CCC[NH+](C3CCCCC3)C2)ccc1F ZINC000067856598 556847300 /nfs/dbraw/zinc/84/73/00/556847300.db2.gz LZKPFKZAURABKJ-HSZRJFAPSA-N 2 2 425.592 5.276 50 0 IKAALP COc1cc(C[N@H+](Cc2cccnc2)C[C@H]2CCC[NH+](C3CCCCC3)C2)ccc1F ZINC000067856598 556847303 /nfs/dbraw/zinc/84/73/03/556847303.db2.gz LZKPFKZAURABKJ-HSZRJFAPSA-N 2 2 425.592 5.276 50 0 IKAALP COc1cc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@@H+](C3CCCCC3)C2)ccc1F ZINC000067856598 556847306 /nfs/dbraw/zinc/84/73/06/556847306.db2.gz LZKPFKZAURABKJ-HSZRJFAPSA-N 2 2 425.592 5.276 50 0 IKAALP COc1cc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@H+](C3CCCCC3)C2)ccc1F ZINC000067856598 556847308 /nfs/dbraw/zinc/84/73/08/556847308.db2.gz LZKPFKZAURABKJ-HSZRJFAPSA-N 2 2 425.592 5.276 50 0 IKAALP c1sc(C[N@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)nc1-c1ccccc1 ZINC000023368623 557088401 /nfs/dbraw/zinc/08/84/01/557088401.db2.gz UXCVXTFOZDJUIM-UHFFFAOYSA-N 2 2 446.664 5.862 50 0 IKAALP c1sc(C[N@@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)nc1-c1ccccc1 ZINC000023368623 557088402 /nfs/dbraw/zinc/08/84/02/557088402.db2.gz UXCVXTFOZDJUIM-UHFFFAOYSA-N 2 2 446.664 5.862 50 0 IKAALP O=C(Nc1cccc(C[NH2+]C[C@@H](c2cccs2)[NH+]2CCCC2)c1)c1ccccc1Cl ZINC000024981479 557822250 /nfs/dbraw/zinc/82/22/50/557822250.db2.gz RFLKNHGOPZVHLK-QFIPXVFZSA-N 2 2 440.012 5.581 50 0 IKAALP C[C@H]([NH2+][C@@H](C)[C@H]1CC[N@H+](Cc2ccccc2)C1)c1nc(-c2cccc(C(F)(F)F)c2)no1 ZINC000252486076 569186740 /nfs/dbraw/zinc/18/67/40/569186740.db2.gz DPHYODNXHRBPLX-ZWOKBUDYSA-N 2 2 444.501 5.317 50 0 IKAALP C[C@H]([NH2+][C@@H](C)[C@H]1CC[N@@H+](Cc2ccccc2)C1)c1nc(-c2cccc(C(F)(F)F)c2)no1 ZINC000252486076 569186742 /nfs/dbraw/zinc/18/67/42/569186742.db2.gz DPHYODNXHRBPLX-ZWOKBUDYSA-N 2 2 444.501 5.317 50 0 IKAALP C[C@@H](c1nc(Cc2ccccc2)no1)[NH+]1CCC(c2[nH]cc(-c3ccc(F)c(F)c3)[nH+]2)CC1 ZINC000078969110 569320858 /nfs/dbraw/zinc/32/08/58/569320858.db2.gz LOVRTXUDUVRQHC-INIZCTEOSA-N 2 2 449.505 5.269 50 0 IKAALP Cc1ccc(C)c(NC(=O)[C@@H]([NH2+]Cc2ccccc2C[NH+]2CCCCC2)c2ccccc2)c1 ZINC000008749996 569473377 /nfs/dbraw/zinc/47/33/77/569473377.db2.gz PGDZJCISDVQEPM-NDEPHWFRSA-N 2 2 441.619 5.759 50 0 IKAALP Brc1ccc(-c2cn3c4ccccc4[nH+]c3n2CCC[NH+]2CCCCC2)cc1 ZINC000009270356 569517619 /nfs/dbraw/zinc/51/76/19/569517619.db2.gz CLGVXKWKXLRDNB-UHFFFAOYSA-N 2 2 437.385 5.595 50 0 IKAALP c1ccc(COc2ccc(CNc3[nH+]c4ccccc4n3CC[NH+]3CCCCC3)cc2)cc1 ZINC000009356291 569525412 /nfs/dbraw/zinc/52/54/12/569525412.db2.gz IWEPOJPZAPUASS-UHFFFAOYSA-N 2 2 440.591 5.713 50 0 IKAALP Cc1ccc(NC(=O)[C@H]([NH2+]Cc2ccccc2C[NH+]2CCCCC2)c2ccccc2)cc1 ZINC000009637679 569554842 /nfs/dbraw/zinc/55/48/42/569554842.db2.gz YHFIDZIELWXWTP-HHHXNRCGSA-N 2 2 427.592 5.451 50 0 IKAALP Cc1cccc(-n2ccnc2C[N@@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)c1 ZINC000012301474 524145097 /nfs/dbraw/zinc/14/50/97/524145097.db2.gz VCZVZPXKFIELPE-UHFFFAOYSA-N 2 2 443.639 5.233 50 0 IKAALP Cc1cccc(-n2ccnc2C[N@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)c1 ZINC000012301474 524145106 /nfs/dbraw/zinc/14/51/06/524145106.db2.gz VCZVZPXKFIELPE-UHFFFAOYSA-N 2 2 443.639 5.233 50 0 IKAALP C[C@@H]([NH2+]Cc1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012648105 525548293 /nfs/dbraw/zinc/54/82/93/525548293.db2.gz BRVSVTFBRMTSJV-LJQANCHMSA-N 2 2 425.561 5.637 50 0 IKAALP Cc1cc2[nH+]cn(CC3CC[NH+](CC(=O)Nc4ccccc4C(F)(F)F)CC3)c2cc1C ZINC000042381127 525683056 /nfs/dbraw/zinc/68/30/56/525683056.db2.gz JLKLWLZBUKWYKP-UHFFFAOYSA-N 2 2 444.501 5.023 50 0 IKAALP c1cc(C[NH+](Cc2cccnc2)C[C@@H]2CCC[N@@H+](C3CCCCC3)C2)n(-c2ccccn2)c1 ZINC000012308842 526422499 /nfs/dbraw/zinc/42/24/99/526422499.db2.gz PIUWYLSUBZHTIW-VWLOTQADSA-N 2 2 443.639 5.314 50 0 IKAALP c1cc(C[NH+](Cc2cccnc2)C[C@@H]2CCC[N@H+](C3CCCCC3)C2)n(-c2ccccn2)c1 ZINC000012308842 526422507 /nfs/dbraw/zinc/42/25/07/526422507.db2.gz PIUWYLSUBZHTIW-VWLOTQADSA-N 2 2 443.639 5.314 50 0 IKAALP c1cc(C[N@H+](Cc2cccnc2)C[C@@H]2CCC[NH+](C3CCCCC3)C2)n(-c2ccccn2)c1 ZINC000012308842 526422514 /nfs/dbraw/zinc/42/25/14/526422514.db2.gz PIUWYLSUBZHTIW-VWLOTQADSA-N 2 2 443.639 5.314 50 0 IKAALP c1cc(C[N@@H+](Cc2cccnc2)C[C@@H]2CCC[NH+](C3CCCCC3)C2)n(-c2ccccn2)c1 ZINC000012308842 526422516 /nfs/dbraw/zinc/42/25/16/526422516.db2.gz PIUWYLSUBZHTIW-VWLOTQADSA-N 2 2 443.639 5.314 50 0 IKAALP CCCCCCOc1cccc(NC(=O)OC(C[NH+]2CCCCC2)C[NH+]2CCCCC2)c1 ZINC000004577995 556002649 /nfs/dbraw/zinc/00/26/49/556002649.db2.gz BEKLEORFGKMQCI-UHFFFAOYSA-N 2 2 445.648 5.535 50 0 IKAALP Cc1[nH+]ccn1CC[C@@H]1CCCC[N@@H+]1Cc1nc(C(c2ccccc2)c2ccccc2)no1 ZINC000067920087 556847616 /nfs/dbraw/zinc/84/76/16/556847616.db2.gz SBYKHNLZKGQTON-DEOSSOPVSA-N 2 2 441.579 5.200 50 0 IKAALP Cc1[nH+]ccn1CC[C@@H]1CCCC[N@H+]1Cc1nc(C(c2ccccc2)c2ccccc2)no1 ZINC000067920087 556847619 /nfs/dbraw/zinc/84/76/19/556847619.db2.gz SBYKHNLZKGQTON-DEOSSOPVSA-N 2 2 441.579 5.200 50 0 IKAALP Cc1cccc(C[N@@H+](Cn2nc([C@H](C)[NH+](C)C)n(-c3ccc(F)cc3)c2=S)C2CC2)c1 ZINC000048354144 557072238 /nfs/dbraw/zinc/07/22/38/557072238.db2.gz WXLLETMEJISFCN-SFHVURJKSA-N 2 2 439.604 5.096 50 0 IKAALP Cc1cccc(C[N@H+](Cn2nc([C@H](C)[NH+](C)C)n(-c3ccc(F)cc3)c2=S)C2CC2)c1 ZINC000048354144 557072243 /nfs/dbraw/zinc/07/22/43/557072243.db2.gz WXLLETMEJISFCN-SFHVURJKSA-N 2 2 439.604 5.096 50 0 IKAALP FC(F)(F)c1ccc(-c2noc(C[NH+]3CCC(c4[nH]c5ccccc5[nH+]4)CC3)n2)cc1 ZINC000023251681 557078675 /nfs/dbraw/zinc/07/86/75/557078675.db2.gz RZXXASCXJJZBRX-UHFFFAOYSA-N 2 2 427.430 5.011 50 0 IKAALP C[NH+](C)CC(C)(C)C[NH2+][C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 ZINC000003434592 562935790 /nfs/dbraw/zinc/93/57/90/562935790.db2.gz XMOHMCJLCJJPRG-IBGZPJMESA-N 2 2 441.925 5.216 50 0 IKAALP Cc1ccc(C)c(NC(=O)[C@@H]([NH2+]C2CC[NH+](Cc3ccccc3)CC2)c2ccccc2)c1 ZINC000006787970 568985989 /nfs/dbraw/zinc/98/59/89/568985989.db2.gz ZMDKOQZOTYNUEF-MHZLTWQESA-N 2 2 427.592 5.237 50 0 IKAALP FC(F)(F)c1cccc(N2CC[NH+](C3CC[NH+](Cc4cc5ccccc5o4)CC3)CC2)c1 ZINC000252500283 569188123 /nfs/dbraw/zinc/18/81/23/569188123.db2.gz SREAPHYCRFCLIP-UHFFFAOYSA-N 2 2 443.513 5.238 50 0 IKAALP Cc1cc(C)cc(NC(=O)[C@H]([NH2+]Cc2ccccc2C[NH+]2CCCC2)c2ccccc2)c1 ZINC000008229978 569462530 /nfs/dbraw/zinc/46/25/30/569462530.db2.gz AEOGLKNZFRDJHL-HHHXNRCGSA-N 2 2 427.592 5.369 50 0 IKAALP C[C@H]([NH2+]Cc1cn(Cc2ccccc2)nc1-c1cccnc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009465396 569537886 /nfs/dbraw/zinc/53/78/86/569537886.db2.gz TWCSTSLILOXFDH-NRFANRHFSA-N 2 2 434.547 5.030 50 0 IKAALP O=C(Nc1ccc(F)cc1)[C@@H]([NH2+]Cc1ccccc1C[NH+]1CCCCC1)c1ccccc1 ZINC000009513046 569543030 /nfs/dbraw/zinc/54/30/30/569543030.db2.gz STCGTFJKAXIBPT-SANMLTNESA-N 2 2 431.555 5.281 50 0 IKAALP CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(NCc2cn3cc(Cl)ccc3[nH+]2)n1 ZINC000012550708 520763364 /nfs/dbraw/zinc/76/33/64/520763364.db2.gz GQNYTLARHKHJAK-UHFFFAOYSA-N 2 2 428.993 5.063 50 0 IKAALP CCCCCOc1ccccc1NC(=O)OC(C[NH+]1CCCCC1)C[NH+]1CCCCC1 ZINC000004566961 556001377 /nfs/dbraw/zinc/00/13/77/556001377.db2.gz LDZAMDIMFYHEHE-UHFFFAOYSA-N 2 2 431.621 5.145 50 0 IKAALP Clc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NCCCn2cc[nH+]c2)cc1 ZINC000021797911 556815659 /nfs/dbraw/zinc/81/56/59/556815659.db2.gz SHJUFPABOGLHBI-UHFFFAOYSA-N 2 2 428.927 5.440 50 0 IKAALP CCn1c2ccccc2nc1C[N@@H+](Cc1cccnc1)CC1CC[NH+](C2CCCC2)CC1 ZINC000067786712 556846666 /nfs/dbraw/zinc/84/66/66/556846666.db2.gz SBMNFIOJLLMDJM-UHFFFAOYSA-N 2 2 431.628 5.108 50 0 IKAALP CCn1c2ccccc2nc1C[N@H+](Cc1cccnc1)CC1CC[NH+](C2CCCC2)CC1 ZINC000067786712 556846670 /nfs/dbraw/zinc/84/66/70/556846670.db2.gz SBMNFIOJLLMDJM-UHFFFAOYSA-N 2 2 431.628 5.108 50 0 IKAALP COc1cc(C[N@@H+](Cc2cccnc2)C[C@@H]2CCC[NH+](C3CCCCC3)C2)ccc1F ZINC000067856595 556847225 /nfs/dbraw/zinc/84/72/25/556847225.db2.gz LZKPFKZAURABKJ-QHCPKHFHSA-N 2 2 425.592 5.276 50 0 IKAALP COc1cc(C[N@H+](Cc2cccnc2)C[C@@H]2CCC[NH+](C3CCCCC3)C2)ccc1F ZINC000067856595 556847229 /nfs/dbraw/zinc/84/72/29/556847229.db2.gz LZKPFKZAURABKJ-QHCPKHFHSA-N 2 2 425.592 5.276 50 0 IKAALP COc1cc(C[NH+](Cc2cccnc2)C[C@@H]2CCC[N@@H+](C3CCCCC3)C2)ccc1F ZINC000067856595 556847232 /nfs/dbraw/zinc/84/72/32/556847232.db2.gz LZKPFKZAURABKJ-QHCPKHFHSA-N 2 2 425.592 5.276 50 0 IKAALP COc1cc(C[NH+](Cc2cccnc2)C[C@@H]2CCC[N@H+](C3CCCCC3)C2)ccc1F ZINC000067856595 556847235 /nfs/dbraw/zinc/84/72/35/556847235.db2.gz LZKPFKZAURABKJ-QHCPKHFHSA-N 2 2 425.592 5.276 50 0 IKAALP C[NH+](CCNc1cc[nH+]c2cc(Cl)ccc12)CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000144389735 557840232 /nfs/dbraw/zinc/84/02/32/557840232.db2.gz WDGQVCRQXSYPCW-UHFFFAOYSA-N 3 2 440.378 5.546 50 0 IKAALP Cc1ccc(C)c(NC(=O)[C@H]([NH2+]C2CC[NH+](Cc3ccccc3)CC2)c2ccccc2)c1 ZINC000006787969 568986028 /nfs/dbraw/zinc/98/60/28/568986028.db2.gz ZMDKOQZOTYNUEF-HHHXNRCGSA-N 2 2 427.592 5.237 50 0 IKAALP C[C@@H]([NH2+][C@@H](C)c1nc(-c2cccc(C(F)(F)F)c2)no1)[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000095994647 569378457 /nfs/dbraw/zinc/37/84/57/569378457.db2.gz DPHYODNXHRBPLX-FUHIMQAGSA-N 2 2 444.501 5.317 50 0 IKAALP C[C@@H]([NH2+][C@@H](C)c1nc(-c2cccc(C(F)(F)F)c2)no1)[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000095994647 569378459 /nfs/dbraw/zinc/37/84/59/569378459.db2.gz DPHYODNXHRBPLX-FUHIMQAGSA-N 2 2 444.501 5.317 50 0 IKAALP Cc1cc(C)cc(NC(=O)[C@@H]([NH2+]Cc2ccccc2C[NH+]2CCCC2)c2ccccc2)c1 ZINC000008229981 569462515 /nfs/dbraw/zinc/46/25/15/569462515.db2.gz AEOGLKNZFRDJHL-MHZLTWQESA-N 2 2 427.592 5.369 50 0 IKAALP Cc1ccc(C)c(NC(=O)[C@H]([NH2+]Cc2ccccc2C[NH+]2CCCC2)c2ccccc2)c1 ZINC000008394243 569463250 /nfs/dbraw/zinc/46/32/50/569463250.db2.gz NEWULROANHWVLA-HHHXNRCGSA-N 2 2 427.592 5.369 50 0 IKAALP Cc1ccc(C)c(NC(=O)[C@H]([NH2+]Cc2ccccc2C[NH+]2CCCCC2)c2ccccc2)c1 ZINC000008749991 569473321 /nfs/dbraw/zinc/47/33/21/569473321.db2.gz PGDZJCISDVQEPM-MUUNZHRXSA-N 2 2 441.619 5.759 50 0 IKAALP O=C(Nc1ccc(F)cc1)[C@H]([NH2+]Cc1ccccc1C[NH+]1CCCCC1)c1ccccc1 ZINC000009513049 569543012 /nfs/dbraw/zinc/54/30/12/569543012.db2.gz STCGTFJKAXIBPT-AREMUKBSSA-N 2 2 431.555 5.281 50 0 IKAALP CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(N[C@H](c2[nH+]ccn2C)c2ccccc2)n1 ZINC000009608687 569552190 /nfs/dbraw/zinc/55/21/90/569552190.db2.gz AHUPZIRENNTUFS-NRFANRHFSA-N 2 2 434.613 5.085 50 0 IKAALP Cc1ccc(NC(=O)[C@@H]([NH2+]Cc2ccccc2C[NH+]2CCCCC2)c2ccccc2)cc1 ZINC000009637681 569554830 /nfs/dbraw/zinc/55/48/30/569554830.db2.gz YHFIDZIELWXWTP-MHZLTWQESA-N 2 2 427.592 5.451 50 0 IKAALP Clc1cccc(-c2ccc(C[NH2+]Cc3ccc(C[NH+]4CCOCC4)cc3)o2)c1Cl ZINC000021841516 526970878 /nfs/dbraw/zinc/97/08/78/526970878.db2.gz RIYAGPKYENSPJQ-UHFFFAOYSA-N 2 2 431.363 5.375 50 0 IKAALP CC[NH+](CC)c1ccc(Nc2nc(Cl)nc(Nc3ccc([NH+](CC)CC)cc3)n2)cc1 ZINC000002292308 555766306 /nfs/dbraw/zinc/76/63/06/555766306.db2.gz NMUILEBEYVXUPA-UHFFFAOYSA-N 2 2 439.995 5.705 50 0 IKAALP COc1ccc(C[NH+]2CCC([N@@H+]3CCc4ccccc4C3)CC2)cc1OCc1ccccc1 ZINC000009933427 556316894 /nfs/dbraw/zinc/31/68/94/556316894.db2.gz XQWPPHISSMSWKL-UHFFFAOYSA-N 2 2 442.603 5.297 50 0 IKAALP COc1ccc(C[NH+]2CCC([N@H+]3CCc4ccccc4C3)CC2)cc1OCc1ccccc1 ZINC000009933427 556316899 /nfs/dbraw/zinc/31/68/99/556316899.db2.gz XQWPPHISSMSWKL-UHFFFAOYSA-N 2 2 442.603 5.297 50 0 IKAALP Cc1ccccc1C[NH+]1CCC(C[N@@H+](Cc2nc(C(C)C)cs2)Cc2cccnc2)CC1 ZINC000055100472 556734616 /nfs/dbraw/zinc/73/46/16/556734616.db2.gz YHPXBFMMXFUDJD-UHFFFAOYSA-N 2 2 448.680 5.884 50 0 IKAALP Cc1ccccc1C[NH+]1CCC(C[N@H+](Cc2nc(C(C)C)cs2)Cc2cccnc2)CC1 ZINC000055100472 556734618 /nfs/dbraw/zinc/73/46/18/556734618.db2.gz YHPXBFMMXFUDJD-UHFFFAOYSA-N 2 2 448.680 5.884 50 0 IKAALP Cc1cccc(C[N@@H+](Cn2nc([C@@H](C)[NH+](C)C)n(-c3ccc(F)cc3)c2=S)C2CC2)c1 ZINC000048354143 557072277 /nfs/dbraw/zinc/07/22/77/557072277.db2.gz WXLLETMEJISFCN-GOSISDBHSA-N 2 2 439.604 5.096 50 0 IKAALP Cc1cccc(C[N@H+](Cn2nc([C@@H](C)[NH+](C)C)n(-c3ccc(F)cc3)c2=S)C2CC2)c1 ZINC000048354143 557072280 /nfs/dbraw/zinc/07/22/80/557072280.db2.gz WXLLETMEJISFCN-GOSISDBHSA-N 2 2 439.604 5.096 50 0 IKAALP C1CCC[C@@H]2CCC[NH+]3CC[C@@H](CCCCCC[C@H]4CCC[N@H+]5CC[C@@H](CC1)O[C@@H]45)O[C@@H]23 ZINC000014885659 563015106 /nfs/dbraw/zinc/01/51/06/563015106.db2.gz PQYOPBRFUUEHRC-HCKQMYSWSA-N 2 2 446.720 6.335 50 0 in-vitro IKAALP C1CCC[C@@H]2CCC[NH+]3CC[C@@H](CCCCCC[C@H]4CCC[N@@H+]5CC[C@@H](CC1)O[C@@H]45)O[C@@H]23 ZINC000014885659 563015107 /nfs/dbraw/zinc/01/51/07/563015107.db2.gz PQYOPBRFUUEHRC-HCKQMYSWSA-N 2 2 446.720 6.335 50 0 in-vitro IKAALP C1CCC[C@@H]2CCC[N@H+]3CC[C@@H](CCCCCC[C@H]4CCC[NH+]5CC[C@@H](CC1)O[C@@H]45)O[C@@H]23 ZINC000014885659 563015109 /nfs/dbraw/zinc/01/51/09/563015109.db2.gz PQYOPBRFUUEHRC-HCKQMYSWSA-N 2 2 446.720 6.335 50 0 in-vitro IKAALP C1CCC[C@@H]2CCC[N@@H+]3CC[C@@H](CCCCCC[C@H]4CCC[NH+]5CC[C@@H](CC1)O[C@@H]45)O[C@@H]23 ZINC000014885659 563015110 /nfs/dbraw/zinc/01/51/10/563015110.db2.gz PQYOPBRFUUEHRC-HCKQMYSWSA-N 2 2 446.720 6.335 50 0 in-vitro IKAALP c1ccc(N2CC[NH+](CCC[NH+]3CCC(Sc4ccc5ccccc5n4)CC3)CC2)cc1 ZINC000038992183 568842943 /nfs/dbraw/zinc/84/29/43/568842943.db2.gz ISEBAGCOGKQJEY-UHFFFAOYSA-N 2 2 446.664 5.004 50 0 IKAALP CO[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@]5(C[N@H+](C)C6(CC[NH+](C)CC6)O5)[C@@]4(C)CC[C@@H]32)C1 ZINC000253500185 569283395 /nfs/dbraw/zinc/28/33/95/569283395.db2.gz YKZPJVAZIXEHHB-FELPTUEHSA-N 2 2 442.688 5.087 50 0 biogenic IKAALP CO[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@]5(C[N@@H+](C)C6(CC[NH+](C)CC6)O5)[C@@]4(C)CC[C@@H]32)C1 ZINC000253500185 569283396 /nfs/dbraw/zinc/28/33/96/569283396.db2.gz YKZPJVAZIXEHHB-FELPTUEHSA-N 2 2 442.688 5.087 50 0 biogenic IKAALP C[C@@H]([NH2+]Cc1cn(Cc2ccccc2)nc1-c1cccnc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009465397 569537917 /nfs/dbraw/zinc/53/79/17/569537917.db2.gz TWCSTSLILOXFDH-OAQYLSRUSA-N 2 2 434.547 5.030 50 0 IKAALP CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(N[C@@H](c2[nH+]ccn2C)c2ccccc2)n1 ZINC000009608691 569552235 /nfs/dbraw/zinc/55/22/35/569552235.db2.gz AHUPZIRENNTUFS-OAQYLSRUSA-N 2 2 434.613 5.085 50 0 IKAALP CC(=O)c1cc(C[N@H+](C)C[C@@H]2CCC[NH+](CCc3cccc(C(F)(F)F)c3)C2)cs1 ZINC000012431728 518276521 /nfs/dbraw/zinc/27/65/21/518276521.db2.gz RZVREZBKURXSKY-IBGZPJMESA-N 2 2 438.559 5.356 50 0 IKAALP CC(=O)c1cc(C[N@@H+](C)C[C@@H]2CCC[NH+](CCc3cccc(C(F)(F)F)c3)C2)cs1 ZINC000012431728 518276526 /nfs/dbraw/zinc/27/65/26/518276526.db2.gz RZVREZBKURXSKY-IBGZPJMESA-N 2 2 438.559 5.356 50 0 IKAALP CC(=O)c1cc(C[NH+](C)C[C@@H]2CCC[N@H+](CCc3cccc(C(F)(F)F)c3)C2)cs1 ZINC000012431728 518276531 /nfs/dbraw/zinc/27/65/31/518276531.db2.gz RZVREZBKURXSKY-IBGZPJMESA-N 2 2 438.559 5.356 50 0 IKAALP CC(=O)c1cc(C[NH+](C)C[C@@H]2CCC[N@@H+](CCc3cccc(C(F)(F)F)c3)C2)cs1 ZINC000012431728 518276538 /nfs/dbraw/zinc/27/65/38/518276538.db2.gz RZVREZBKURXSKY-IBGZPJMESA-N 2 2 438.559 5.356 50 0 IKAALP CC(=O)Nc1ccc(C[N@@H+](Cc2cccnc2)C[C@H]2CCC[NH+](C3CCCCC3)C2)cc1 ZINC000011937592 556379548 /nfs/dbraw/zinc/37/95/48/556379548.db2.gz CYHHJKJBSWMOQA-RUZDIDTESA-N 2 2 434.628 5.087 50 0 IKAALP CC(=O)Nc1ccc(C[N@H+](Cc2cccnc2)C[C@H]2CCC[NH+](C3CCCCC3)C2)cc1 ZINC000011937592 556379551 /nfs/dbraw/zinc/37/95/51/556379551.db2.gz CYHHJKJBSWMOQA-RUZDIDTESA-N 2 2 434.628 5.087 50 0 IKAALP CC(=O)Nc1ccc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@@H+](C3CCCCC3)C2)cc1 ZINC000011937592 556379554 /nfs/dbraw/zinc/37/95/54/556379554.db2.gz CYHHJKJBSWMOQA-RUZDIDTESA-N 2 2 434.628 5.087 50 0 IKAALP CC(=O)Nc1ccc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@H+](C3CCCCC3)C2)cc1 ZINC000011937592 556379556 /nfs/dbraw/zinc/37/95/56/556379556.db2.gz CYHHJKJBSWMOQA-RUZDIDTESA-N 2 2 434.628 5.087 50 0 IKAALP CC[NH+](CC)[C@@H](C(=O)Nc1cccc(-c2[nH+]ccn2C)c1)c1cccc(C(F)(F)F)c1 ZINC000072284643 556475509 /nfs/dbraw/zinc/47/55/09/556475509.db2.gz OHJZWSHFYHCFIX-HXUWFJFHSA-N 2 2 430.474 5.128 50 0 IKAALP COc1ccc(C[N@@H+](Cc2cccnc2)C[C@@H]2CCC[NH+](C3CCCCC3)C2)cc1OC ZINC000055254222 556738899 /nfs/dbraw/zinc/73/88/99/556738899.db2.gz XWQOTDKUAALVKE-DEOSSOPVSA-N 2 2 437.628 5.146 50 0 IKAALP COc1ccc(C[N@H+](Cc2cccnc2)C[C@@H]2CCC[NH+](C3CCCCC3)C2)cc1OC ZINC000055254222 556738901 /nfs/dbraw/zinc/73/89/01/556738901.db2.gz XWQOTDKUAALVKE-DEOSSOPVSA-N 2 2 437.628 5.146 50 0 IKAALP COc1ccc(C[NH+](Cc2cccnc2)C[C@@H]2CCC[N@@H+](C3CCCCC3)C2)cc1OC ZINC000055254222 556738903 /nfs/dbraw/zinc/73/89/03/556738903.db2.gz XWQOTDKUAALVKE-DEOSSOPVSA-N 2 2 437.628 5.146 50 0 IKAALP COc1ccc(C[NH+](Cc2cccnc2)C[C@@H]2CCC[N@H+](C3CCCCC3)C2)cc1OC ZINC000055254222 556738905 /nfs/dbraw/zinc/73/89/05/556738905.db2.gz XWQOTDKUAALVKE-DEOSSOPVSA-N 2 2 437.628 5.146 50 0 IKAALP CSc1ccc2cc(C[NH2+]C3CC[NH+](Cc4ccccc4)CC3)c(=O)n(CC(C)C)c2c1 ZINC000299799047 569283639 /nfs/dbraw/zinc/28/36/39/569283639.db2.gz UNTQTUXNRJRZBH-UHFFFAOYSA-N 2 2 449.664 5.134 50 0 IKAALP S=c1n(C[NH+]2CCc3ccccc3C2)c2ccccc2n1C[N@@H+]1CCc2ccccc2C1 ZINC000013041564 569308129 /nfs/dbraw/zinc/30/81/29/569308129.db2.gz RIUJAGDSPMHRAS-UHFFFAOYSA-N 2 2 440.616 5.204 50 0 IKAALP S=c1n(C[NH+]2CCc3ccccc3C2)c2ccccc2n1C[N@H+]1CCc2ccccc2C1 ZINC000013041564 569308131 /nfs/dbraw/zinc/30/81/31/569308131.db2.gz RIUJAGDSPMHRAS-UHFFFAOYSA-N 2 2 440.616 5.204 50 0 IKAALP C[C@H]([NH2+][C@@H](C)[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1nc(-c2cccc(C(F)(F)F)c2)no1 ZINC000095994645 569378504 /nfs/dbraw/zinc/37/85/04/569378504.db2.gz DPHYODNXHRBPLX-ABSDTBQOSA-N 2 2 444.501 5.317 50 0 IKAALP C[C@H]([NH2+][C@@H](C)[C@@H]1CC[N@@H+](Cc2ccccc2)C1)c1nc(-c2cccc(C(F)(F)F)c2)no1 ZINC000095994645 569378505 /nfs/dbraw/zinc/37/85/05/569378505.db2.gz DPHYODNXHRBPLX-ABSDTBQOSA-N 2 2 444.501 5.317 50 0 IKAALP Cc1ccc(C)c(NC(=O)[C@@H]([NH2+]Cc2ccccc2C[NH+]2CCCC2)c2ccccc2)c1 ZINC000008394244 569463258 /nfs/dbraw/zinc/46/32/58/569463258.db2.gz NEWULROANHWVLA-MHZLTWQESA-N 2 2 427.592 5.369 50 0 IKAALP COc1cc(C[NH2+][C@H](C)c2ccc(-n3cc[nH+]c3)cc2)ccc1OCc1csc(C)n1 ZINC000009464555 569537716 /nfs/dbraw/zinc/53/77/16/569537716.db2.gz LYAFYQNRRPGASI-QGZVFWFLSA-N 2 2 434.565 5.076 50 0 IKAALP COc1cc(C[NH2+][C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)ccc1OCc1csc(C)n1 ZINC000009464553 569537724 /nfs/dbraw/zinc/53/77/24/569537724.db2.gz LYAFYQNRRPGASI-KRWDZBQOSA-N 2 2 434.565 5.076 50 0 IKAALP CC(=O)c1cc(C[N@H+](C)C[C@H]2CCC[NH+](CCc3cccc(C(F)(F)F)c3)C2)cs1 ZINC000012431729 518274750 /nfs/dbraw/zinc/27/47/50/518274750.db2.gz RZVREZBKURXSKY-LJQANCHMSA-N 2 2 438.559 5.356 50 0 IKAALP CC(=O)c1cc(C[N@@H+](C)C[C@H]2CCC[NH+](CCc3cccc(C(F)(F)F)c3)C2)cs1 ZINC000012431729 518274758 /nfs/dbraw/zinc/27/47/58/518274758.db2.gz RZVREZBKURXSKY-LJQANCHMSA-N 2 2 438.559 5.356 50 0 IKAALP CC(=O)c1cc(C[NH+](C)C[C@H]2CCC[N@H+](CCc3cccc(C(F)(F)F)c3)C2)cs1 ZINC000012431729 518274766 /nfs/dbraw/zinc/27/47/66/518274766.db2.gz RZVREZBKURXSKY-LJQANCHMSA-N 2 2 438.559 5.356 50 0 IKAALP CC(=O)c1cc(C[NH+](C)C[C@H]2CCC[N@@H+](CCc3cccc(C(F)(F)F)c3)C2)cs1 ZINC000012431729 518274774 /nfs/dbraw/zinc/27/47/74/518274774.db2.gz RZVREZBKURXSKY-LJQANCHMSA-N 2 2 438.559 5.356 50 0 IKAALP CC[NH+](CC)CCCn1c(-c2ccc(Br)cc2)cn2c3ccccc3[nH+]c21 ZINC000009008916 556240576 /nfs/dbraw/zinc/24/05/76/556240576.db2.gz CWVFZVHQIILBBG-UHFFFAOYSA-N 2 2 425.374 5.450 50 0 biogenic IKAALP COc1ccc(C[N@@H+](Cc2cccnc2)C[C@H]2CCC[NH+](C3CCCCC3)C2)cc1OC ZINC000055254225 556738956 /nfs/dbraw/zinc/73/89/56/556738956.db2.gz XWQOTDKUAALVKE-XMMPIXPASA-N 2 2 437.628 5.146 50 0 IKAALP COc1ccc(C[N@H+](Cc2cccnc2)C[C@H]2CCC[NH+](C3CCCCC3)C2)cc1OC ZINC000055254225 556738960 /nfs/dbraw/zinc/73/89/60/556738960.db2.gz XWQOTDKUAALVKE-XMMPIXPASA-N 2 2 437.628 5.146 50 0 IKAALP COc1ccc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@@H+](C3CCCCC3)C2)cc1OC ZINC000055254225 556738964 /nfs/dbraw/zinc/73/89/64/556738964.db2.gz XWQOTDKUAALVKE-XMMPIXPASA-N 2 2 437.628 5.146 50 0 IKAALP COc1ccc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@H+](C3CCCCC3)C2)cc1OC ZINC000055254225 556738968 /nfs/dbraw/zinc/73/89/68/556738968.db2.gz XWQOTDKUAALVKE-XMMPIXPASA-N 2 2 437.628 5.146 50 0 IKAALP CC[N@@H+]1CCC[C@H](NC(=O)c2ccccc2Nc2cc[nH+]c3c2cccc3C(F)(F)F)C1 ZINC000071770914 556888058 /nfs/dbraw/zinc/88/80/58/556888058.db2.gz UHAUAYGYPVRSST-INIZCTEOSA-N 2 2 442.485 5.211 50 0 IKAALP CC[N@H+]1CCC[C@H](NC(=O)c2ccccc2Nc2cc[nH+]c3c2cccc3C(F)(F)F)C1 ZINC000071770914 556888061 /nfs/dbraw/zinc/88/80/61/556888061.db2.gz UHAUAYGYPVRSST-INIZCTEOSA-N 2 2 442.485 5.211 50 0 IKAALP COc1cc(C[NH2+]C[C@@H](c2cccs2)[NH+]2CCCC2)ccc1OCc1cccs1 ZINC000022933704 557051223 /nfs/dbraw/zinc/05/12/23/557051223.db2.gz QQEPEIVRONVDIH-FQEVSTJZSA-N 2 2 428.623 5.324 50 0 IKAALP CO[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@]5(C[N@H+](C)C6(CC[NH+](C)CC6)O5)[C@@]4(C)CC[C@H]32)C1 ZINC000253500186 569283470 /nfs/dbraw/zinc/28/34/70/569283470.db2.gz YKZPJVAZIXEHHB-OPTSDNATSA-N 2 2 442.688 5.087 50 0 biogenic IKAALP CO[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@]5(C[N@@H+](C)C6(CC[NH+](C)CC6)O5)[C@@]4(C)CC[C@H]32)C1 ZINC000253500186 569283472 /nfs/dbraw/zinc/28/34/72/569283472.db2.gz YKZPJVAZIXEHHB-OPTSDNATSA-N 2 2 442.688 5.087 50 0 biogenic IKAALP c1cc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@@H+](C3CCCCC3)C2)n(-c2ccccn2)c1 ZINC000012308843 526422694 /nfs/dbraw/zinc/42/26/94/526422694.db2.gz PIUWYLSUBZHTIW-RUZDIDTESA-N 2 2 443.639 5.314 50 0 IKAALP c1cc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@H+](C3CCCCC3)C2)n(-c2ccccn2)c1 ZINC000012308843 526422698 /nfs/dbraw/zinc/42/26/98/526422698.db2.gz PIUWYLSUBZHTIW-RUZDIDTESA-N 2 2 443.639 5.314 50 0 IKAALP c1cc(C[N@H+](Cc2cccnc2)C[C@H]2CCC[NH+](C3CCCCC3)C2)n(-c2ccccn2)c1 ZINC000012308843 526422703 /nfs/dbraw/zinc/42/27/03/526422703.db2.gz PIUWYLSUBZHTIW-RUZDIDTESA-N 2 2 443.639 5.314 50 0 IKAALP c1cc(C[N@@H+](Cc2cccnc2)C[C@H]2CCC[NH+](C3CCCCC3)C2)n(-c2ccccn2)c1 ZINC000012308843 526422712 /nfs/dbraw/zinc/42/27/12/526422712.db2.gz PIUWYLSUBZHTIW-RUZDIDTESA-N 2 2 443.639 5.314 50 0 IKAALP Cc1oc(-c2cccs2)nc1C[N@H+](C)C[C@H]1CCC[NH+](CCc2ccc(F)cc2)C1 ZINC000012471587 526745187 /nfs/dbraw/zinc/74/51/87/526745187.db2.gz KFOVMCQZWDFKPG-HXUWFJFHSA-N 2 2 427.589 5.237 50 0 IKAALP Cc1oc(-c2cccs2)nc1C[N@@H+](C)C[C@H]1CCC[NH+](CCc2ccc(F)cc2)C1 ZINC000012471587 526745191 /nfs/dbraw/zinc/74/51/91/526745191.db2.gz KFOVMCQZWDFKPG-HXUWFJFHSA-N 2 2 427.589 5.237 50 0 IKAALP Cc1oc(-c2cccs2)nc1C[NH+](C)C[C@H]1CCC[N@H+](CCc2ccc(F)cc2)C1 ZINC000012471587 526745197 /nfs/dbraw/zinc/74/51/97/526745197.db2.gz KFOVMCQZWDFKPG-HXUWFJFHSA-N 2 2 427.589 5.237 50 0 IKAALP Cc1oc(-c2cccs2)nc1C[NH+](C)C[C@H]1CCC[N@@H+](CCc2ccc(F)cc2)C1 ZINC000012471587 526745201 /nfs/dbraw/zinc/74/52/01/526745201.db2.gz KFOVMCQZWDFKPG-HXUWFJFHSA-N 2 2 427.589 5.237 50 0 IKAALP COc1ccccc1N1CC[NH+](C2CC[NH+](C3CCC(c4ccccc4)CC3)CC2)CC1 ZINC000004551476 537068577 /nfs/dbraw/zinc/06/85/77/537068577.db2.gz YZFXPPSMSHQDFB-UHFFFAOYSA-N 2 2 433.640 5.008 50 0 IKAALP CCCCCOc1cccc(NC(=O)OC(C[NH+]2CCCCC2)C[NH+]2CCCCC2)c1 ZINC000004566958 556001458 /nfs/dbraw/zinc/00/14/58/556001458.db2.gz TZOXKFPOSPBVEI-UHFFFAOYSA-N 2 2 431.621 5.145 50 0 IKAALP COc1ccc(C[NH+]2CCC([N@H+](C)Cc3ccccc3)CC2)cc1OCc1ccccc1 ZINC000004553786 556502938 /nfs/dbraw/zinc/50/29/38/556502938.db2.gz CQIVRYQFSZRDIP-UHFFFAOYSA-N 2 2 430.592 5.371 50 0 IKAALP COc1ccc(C[NH+]2CCC([N@@H+](C)Cc3ccccc3)CC2)cc1OCc1ccccc1 ZINC000004553786 556502940 /nfs/dbraw/zinc/50/29/40/556502940.db2.gz CQIVRYQFSZRDIP-UHFFFAOYSA-N 2 2 430.592 5.371 50 0 IKAALP Cc1[nH+]ccn1CC[C@H]1CCCC[N@@H+]1Cc1nc(C(c2ccccc2)c2ccccc2)no1 ZINC000067920090 556847556 /nfs/dbraw/zinc/84/75/56/556847556.db2.gz SBYKHNLZKGQTON-XMMPIXPASA-N 2 2 441.579 5.200 50 0 IKAALP Cc1[nH+]ccn1CC[C@H]1CCCC[N@H+]1Cc1nc(C(c2ccccc2)c2ccccc2)no1 ZINC000067920090 556847560 /nfs/dbraw/zinc/84/75/60/556847560.db2.gz SBYKHNLZKGQTON-XMMPIXPASA-N 2 2 441.579 5.200 50 0 IKAALP CC[N@@H+]1CCC[C@@H](NC(=O)c2ccccc2Nc2cc[nH+]c3c2cccc3C(F)(F)F)C1 ZINC000071770916 556888100 /nfs/dbraw/zinc/88/81/00/556888100.db2.gz UHAUAYGYPVRSST-MRXNPFEDSA-N 2 2 442.485 5.211 50 0 IKAALP CC[N@H+]1CCC[C@@H](NC(=O)c2ccccc2Nc2cc[nH+]c3c2cccc3C(F)(F)F)C1 ZINC000071770916 556888103 /nfs/dbraw/zinc/88/81/03/556888103.db2.gz UHAUAYGYPVRSST-MRXNPFEDSA-N 2 2 442.485 5.211 50 0 IKAALP Cc1nn(-c2cccc(Cl)c2)c(Cl)c1C[NH2+]Cc1cccc(Cn2cc[nH+]c2C)c1 ZINC000048234809 557046406 /nfs/dbraw/zinc/04/64/06/557046406.db2.gz MHZBAIUJXMGPFM-UHFFFAOYSA-N 2 2 440.378 5.331 50 0 IKAALP C[NH+](C)CC(C)(C)C[NH2+][C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 ZINC000003434595 562935798 /nfs/dbraw/zinc/93/57/98/562935798.db2.gz XMOHMCJLCJJPRG-LJQANCHMSA-N 2 2 441.925 5.216 50 0 IKAALP COc1ccc(C[NH+]2CCC([N@H+](CCc3ccccc3)Cc3ccccc3)CC2)c(OC)c1 ZINC000009933468 562977807 /nfs/dbraw/zinc/97/78/07/562977807.db2.gz IOMRUVGLZCUFRT-UHFFFAOYSA-N 2 2 444.619 5.413 50 0 IKAALP COc1ccc(C[NH+]2CCC([N@@H+](CCc3ccccc3)Cc3ccccc3)CC2)c(OC)c1 ZINC000009933468 562977809 /nfs/dbraw/zinc/97/78/09/562977809.db2.gz IOMRUVGLZCUFRT-UHFFFAOYSA-N 2 2 444.619 5.413 50 0 IKAALP CO[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@]5(C[N@H+](C)C6(CC[NH+](C)CC6)O5)[C@@]4(C)CC[C@@H]32)C1 ZINC000004041066 569458366 /nfs/dbraw/zinc/45/83/66/569458366.db2.gz YKZPJVAZIXEHHB-QWZPYLIWSA-N 2 2 442.688 5.087 50 0 biogenic IKAALP CO[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@]5(C[N@@H+](C)C6(CC[NH+](C)CC6)O5)[C@@]4(C)CC[C@@H]32)C1 ZINC000004041066 569458367 /nfs/dbraw/zinc/45/83/67/569458367.db2.gz YKZPJVAZIXEHHB-QWZPYLIWSA-N 2 2 442.688 5.087 50 0 biogenic IKAALP CCc1[nH]c(C[NH+]2CCC(C(=O)Nc3ccc(-c4cc5ccccc5[nH]4)cc3)CC2)c(C)[nH+]1 ZINC000012198763 522200893 /nfs/dbraw/zinc/20/08/93/522200893.db2.gz YYZSZKMAHPRJRA-UHFFFAOYSA-N 2 2 441.579 5.280 50 0 IKAALP C[C@H]([NH2+]Cc1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012648109 525473538 /nfs/dbraw/zinc/47/35/38/525473538.db2.gz BRVSVTFBRMTSJV-IBGZPJMESA-N 2 2 425.561 5.637 50 0 IKAALP c1cnn(-c2ccc(C[NH+](Cc3cccnc3)C[C@@H]3CCC[N@@H+](C4CCCCC4)C3)cc2)c1 ZINC000012210386 526550245 /nfs/dbraw/zinc/55/02/45/526550245.db2.gz HMYDZYJWKDSZFJ-SANMLTNESA-N 2 2 443.639 5.314 50 0 IKAALP c1cnn(-c2ccc(C[NH+](Cc3cccnc3)C[C@@H]3CCC[N@H+](C4CCCCC4)C3)cc2)c1 ZINC000012210386 526550251 /nfs/dbraw/zinc/55/02/51/526550251.db2.gz HMYDZYJWKDSZFJ-SANMLTNESA-N 2 2 443.639 5.314 50 0 IKAALP c1cnn(-c2ccc(C[N@H+](Cc3cccnc3)C[C@@H]3CCC[NH+](C4CCCCC4)C3)cc2)c1 ZINC000012210386 526550258 /nfs/dbraw/zinc/55/02/58/526550258.db2.gz HMYDZYJWKDSZFJ-SANMLTNESA-N 2 2 443.639 5.314 50 0 IKAALP c1cnn(-c2ccc(C[N@@H+](Cc3cccnc3)C[C@@H]3CCC[NH+](C4CCCCC4)C3)cc2)c1 ZINC000012210386 526550266 /nfs/dbraw/zinc/55/02/66/526550266.db2.gz HMYDZYJWKDSZFJ-SANMLTNESA-N 2 2 443.639 5.314 50 0 IKAALP c1cnn(-c2ccc(C[NH+](Cc3cccnc3)C[C@H]3CCC[N@@H+](C4CCCCC4)C3)cc2)c1 ZINC000012210390 526550859 /nfs/dbraw/zinc/55/08/59/526550859.db2.gz HMYDZYJWKDSZFJ-AREMUKBSSA-N 2 2 443.639 5.314 50 0 IKAALP c1cnn(-c2ccc(C[NH+](Cc3cccnc3)C[C@H]3CCC[N@H+](C4CCCCC4)C3)cc2)c1 ZINC000012210390 526550867 /nfs/dbraw/zinc/55/08/67/526550867.db2.gz HMYDZYJWKDSZFJ-AREMUKBSSA-N 2 2 443.639 5.314 50 0 IKAALP c1cnn(-c2ccc(C[N@H+](Cc3cccnc3)C[C@H]3CCC[NH+](C4CCCCC4)C3)cc2)c1 ZINC000012210390 526550870 /nfs/dbraw/zinc/55/08/70/526550870.db2.gz HMYDZYJWKDSZFJ-AREMUKBSSA-N 2 2 443.639 5.314 50 0 IKAALP c1cnn(-c2ccc(C[N@@H+](Cc3cccnc3)C[C@H]3CCC[NH+](C4CCCCC4)C3)cc2)c1 ZINC000012210390 526550874 /nfs/dbraw/zinc/55/08/74/526550874.db2.gz HMYDZYJWKDSZFJ-AREMUKBSSA-N 2 2 443.639 5.314 50 0 IKAALP CCCCCCOc1ccccc1NC(=O)OC(C[NH+]1CCCCC1)C[NH+]1CCCCC1 ZINC000004583358 556002793 /nfs/dbraw/zinc/00/27/93/556002793.db2.gz DHMLFLUIIOQLOJ-UHFFFAOYSA-N 2 2 445.648 5.535 50 0 IKAALP Nc1ccc2[nH]c(-c3ccc(Oc4ccc(-c5[nH]c6ccc(N)cc6[nH+]5)cc4)cc3)[nH+]c2c1 ZINC000006444991 556087945 /nfs/dbraw/zinc/08/79/45/556087945.db2.gz GLCPSWHSQFDBFV-UHFFFAOYSA-N 2 2 432.487 5.730 50 0 IKAALP COc1cccc(C[NH+]2CCC([N@H+](CCc3ccccc3)Cc3ccccc3)CC2)c1OC ZINC000008830243 556225205 /nfs/dbraw/zinc/22/52/05/556225205.db2.gz DZMNESXMQJGKKI-UHFFFAOYSA-N 2 2 444.619 5.413 50 0 IKAALP COc1cccc(C[NH+]2CCC([N@@H+](CCc3ccccc3)Cc3ccccc3)CC2)c1OC ZINC000008830243 556225207 /nfs/dbraw/zinc/22/52/07/556225207.db2.gz DZMNESXMQJGKKI-UHFFFAOYSA-N 2 2 444.619 5.413 50 0 IKAALP COc1cc(C[NH2+]C[C@H](c2cccs2)[NH+]2CCCC2)ccc1OCc1cccs1 ZINC000022933701 557051101 /nfs/dbraw/zinc/05/11/01/557051101.db2.gz QQEPEIVRONVDIH-HXUWFJFHSA-N 2 2 428.623 5.324 50 0 IKAALP O=C(Nc1cccc(C[NH2+]C[C@H](c2cccs2)[NH+]2CCCC2)c1)c1ccccc1Cl ZINC000024981473 557822242 /nfs/dbraw/zinc/82/22/42/557822242.db2.gz RFLKNHGOPZVHLK-JOCHJYFZSA-N 2 2 440.012 5.581 50 0 IKAALP CC(C)(C)[NH2+]CCCn1c(-c2ccc(Br)cc2)cn2c3ccccc3[nH+]c21 ZINC000001830744 568915977 /nfs/dbraw/zinc/91/59/77/568915977.db2.gz FYGZCLCQCLHRPD-UHFFFAOYSA-N 2 2 425.374 5.497 50 0 IKAALP C[C@@H]([NH2+][C@@H](C)c1nc(-c2cccc(C(F)(F)F)c2)no1)[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000252486075 569186570 /nfs/dbraw/zinc/18/65/70/569186570.db2.gz DPHYODNXHRBPLX-UWVAXJGDSA-N 2 2 444.501 5.317 50 0 IKAALP C[C@@H]([NH2+][C@@H](C)c1nc(-c2cccc(C(F)(F)F)c2)no1)[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000252486075 569186571 /nfs/dbraw/zinc/18/65/71/569186571.db2.gz DPHYODNXHRBPLX-UWVAXJGDSA-N 2 2 444.501 5.317 50 0 IKAALP CO[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@]5(C[N@H+](C)C6(CC[NH+](C)CC6)O5)[C@@]4(C)CC[C@H]32)C1 ZINC000252695337 569211145 /nfs/dbraw/zinc/21/11/45/569211145.db2.gz YKZPJVAZIXEHHB-IWQSBPKASA-N 2 2 442.688 5.087 50 0 biogenic IKAALP CO[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@]5(C[N@@H+](C)C6(CC[NH+](C)CC6)O5)[C@@]4(C)CC[C@H]32)C1 ZINC000252695337 569211147 /nfs/dbraw/zinc/21/11/47/569211147.db2.gz YKZPJVAZIXEHHB-IWQSBPKASA-N 2 2 442.688 5.087 50 0 biogenic IKAALP C[C@H](c1nc(Cc2ccccc2)no1)[NH+]1CCC(c2[nH]cc(-c3ccc(F)c(F)c3)[nH+]2)CC1 ZINC000078969118 569320744 /nfs/dbraw/zinc/32/07/44/569320744.db2.gz LOVRTXUDUVRQHC-MRXNPFEDSA-N 2 2 449.505 5.269 50 0 IKAALP Clc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NCCCn2cc[nH+]c2)c1 ZINC000009475211 569539075 /nfs/dbraw/zinc/53/90/75/569539075.db2.gz QMJPRIQIWTYTMB-UHFFFAOYSA-N 2 2 428.927 5.440 50 0 IKAALP