smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(c2nnc(-n3cccc3C[NH2+]CCCN3CCOCC3)s2)CC1 ZINC000007002061 569198921 /nfs/dbraw/zinc/19/89/21/569198921.db2.gz YWIXBELWHTWVPX-UHFFFAOYSA-N 2 1 405.572 0.893 50 0 HCAAMP O=C([C@@H]1CCC(=O)N(CCC[NH+]2CCOCC2)C1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000011815972 1080642798 /nfs/dbraw/zinc/64/27/98/1080642798.db2.gz ZAUAKGVVLVHEPB-LJQANCHMSA-N 2 1 415.538 0.691 50 0 HCAAMP O=C([C@H]1CCC(=O)N(CCC[NH+]2CCOCC2)C1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000011815974 1080642779 /nfs/dbraw/zinc/64/27/79/1080642779.db2.gz ZAUAKGVVLVHEPB-IBGZPJMESA-N 2 1 415.538 0.691 50 0 HCAAMP COc1ccccc1C[N@H+]1CCC[C@@H](CN(CC[NH+](C)C)C(=O)Cn2cnnn2)C1 ZINC000012022752 558309766 /nfs/dbraw/zinc/30/97/66/558309766.db2.gz BEUYTIOLWAEOLA-GOSISDBHSA-N 2 1 415.542 0.984 50 0 HCAAMP COc1ccccc1C[N@H+]1CCC[C@H](CN(CC[NH+](C)C)C(=O)Cn2cnnn2)C1 ZINC000012022759 558309687 /nfs/dbraw/zinc/30/96/87/558309687.db2.gz BEUYTIOLWAEOLA-SFHVURJKSA-N 2 1 415.542 0.984 50 0 HCAAMP CC[N@H+]1CCC[C@@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)C1=NNC(=O)CC1 ZINC000012302166 558371810 /nfs/dbraw/zinc/37/18/10/558371810.db2.gz AKVDIMRGIARBQM-GOSISDBHSA-N 2 1 407.559 0.924 50 0 HCAAMP CC[N@H+]1CCC[C@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)C1=NNC(=O)CC1 ZINC000012302168 558371780 /nfs/dbraw/zinc/37/17/80/558371780.db2.gz AKVDIMRGIARBQM-SFHVURJKSA-N 2 1 407.559 0.924 50 0 HCAAMP CCN1CC[NH+](C[C@@H](O)COc2cccc(C[NH2+]CCN3CCOC3=O)c2)CC1 ZINC000019793025 558283597 /nfs/dbraw/zinc/28/35/97/558283597.db2.gz WDGOHZBGIYLKGH-LJQANCHMSA-N 2 1 406.527 0.606 50 0 HCAAMP CCN1CC[NH+](C[C@H](O)COc2cccc(C[NH2+]CCN3CCOC3=O)c2)CC1 ZINC000019793027 558283541 /nfs/dbraw/zinc/28/35/41/558283541.db2.gz WDGOHZBGIYLKGH-IBGZPJMESA-N 2 1 406.527 0.606 50 0 HCAAMP O=S(=O)(c1ccccc1)N1C[C@H](O)[C@@H]([NH+]2CCC(C[NH+]3CCOCC3)CC2)C1 ZINC000020204252 558346606 /nfs/dbraw/zinc/34/66/06/558346606.db2.gz DHMAZCBLYSAAEU-PMACEKPBSA-N 2 1 409.552 0.465 50 0 HCAAMP CC[NH+](CC)CCNC(=O)C(=O)N[C@@H](C)[C@H](c1cccs1)N1CC[NH+](C)CC1 ZINC000020287622 568597278 /nfs/dbraw/zinc/59/72/78/568597278.db2.gz ASRPZZKACNGPCE-FUHWJXTLSA-N 2 1 409.600 0.999 50 0 HCAAMP CC[NH+](CC)CCNC(=O)C(=O)N[C@H](C)[C@H](c1cccs1)N1CC[NH+](C)CC1 ZINC000020287623 568597132 /nfs/dbraw/zinc/59/71/32/568597132.db2.gz ASRPZZKACNGPCE-SJLPKXTDSA-N 2 1 409.600 0.999 50 0 HCAAMP CC[NH+](CC)CCNC(=O)C(=O)N[C@@H](C)[C@@H](c1cccs1)N1CC[NH+](C)CC1 ZINC000020287625 568597199 /nfs/dbraw/zinc/59/71/99/568597199.db2.gz ASRPZZKACNGPCE-WMZOPIPTSA-N 2 1 409.600 0.999 50 0 HCAAMP CC[NH+](CC)CCNC(=O)C(=O)N[C@H](C)[C@@H](c1cccs1)N1CC[NH+](C)CC1 ZINC000020287628 568597120 /nfs/dbraw/zinc/59/71/20/568597120.db2.gz ASRPZZKACNGPCE-AEFFLSMTSA-N 2 1 409.600 0.999 50 0 HCAAMP CC[N@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccccc1 ZINC000021534312 568711483 /nfs/dbraw/zinc/71/14/83/568711483.db2.gz YBQHZROYDBAWMI-GOSISDBHSA-N 2 1 408.568 0.984 50 0 HCAAMP CC[N@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccccc1 ZINC000021534315 568711598 /nfs/dbraw/zinc/71/15/98/568711598.db2.gz YBQHZROYDBAWMI-SFHVURJKSA-N 2 1 408.568 0.984 50 0 HCAAMP C[NH+]1CCC2(CC1)NC(=O)N(CN1CC[NH+](CCOc3ccccc3)CC1)C2=O ZINC000022787278 558511313 /nfs/dbraw/zinc/51/13/13/558511313.db2.gz CLONICZPTDBQLI-UHFFFAOYSA-N 2 1 401.511 0.657 50 0 HCAAMP CCN1CC[NH+](C[C@@H](O)COc2cccc(C[NH2+]CCN3CCCC3=O)c2)CC1 ZINC000023359589 558551646 /nfs/dbraw/zinc/55/16/46/558551646.db2.gz CICSUUXYYLNYKG-HXUWFJFHSA-N 2 1 404.555 0.776 50 0 HCAAMP CCN1CC[NH+](C[C@H](O)COc2cccc(C[NH2+]CCN3CCCC3=O)c2)CC1 ZINC000023359592 558551888 /nfs/dbraw/zinc/55/18/88/558551888.db2.gz CICSUUXYYLNYKG-FQEVSTJZSA-N 2 1 404.555 0.776 50 0 HCAAMP CCc1ccc(S(=O)(=O)N(CC[NH+]2CCCC2)CC(=O)N2CC[NH2+]CC2)cc1 ZINC000045974184 524010897 /nfs/dbraw/zinc/01/08/97/524010897.db2.gz IIHYVKUNQWNQAJ-UHFFFAOYSA-N 2 1 408.568 0.767 50 0 HCAAMP CCOc1ccc(S(=O)(=O)N(CC[NH+]2CCCC2)CC(=O)N2CC[NH2+]CC2)cc1 ZINC000045974186 521190321 /nfs/dbraw/zinc/19/03/21/521190321.db2.gz URSWNHPDHZSEIA-UHFFFAOYSA-N 2 1 424.567 0.604 50 0 HCAAMP CC[N@H+]1CCC[C@@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccccc1C ZINC000045974523 521633124 /nfs/dbraw/zinc/63/31/24/521633124.db2.gz ZZJWKTMZWNMASW-GOSISDBHSA-N 2 1 408.568 0.902 50 0 HCAAMP CC[N@H+]1CCC[C@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccccc1C ZINC000045974525 521653877 /nfs/dbraw/zinc/65/38/77/521653877.db2.gz ZZJWKTMZWNMASW-SFHVURJKSA-N 2 1 408.568 0.902 50 0 HCAAMP C[C@@H]1CCCC[N@H+]1CCN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccccc1 ZINC000045974751 524106404 /nfs/dbraw/zinc/10/64/04/524106404.db2.gz RTYJCKWCIHDBRK-GOSISDBHSA-N 2 1 408.568 0.984 50 0 HCAAMP C[C@H]1CCCC[N@H+]1CCN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccccc1 ZINC000045974753 526249013 /nfs/dbraw/zinc/24/90/13/526249013.db2.gz RTYJCKWCIHDBRK-SFHVURJKSA-N 2 1 408.568 0.984 50 0 HCAAMP Cc1ccccc1S(=O)(=O)N(CC[NH+]1CCCCC1)CC(=O)N1CC[NH2+]CC1 ZINC000045974786 525327813 /nfs/dbraw/zinc/32/78/13/525327813.db2.gz FDKMODUSPWZRHQ-UHFFFAOYSA-N 2 1 408.568 0.903 50 0 HCAAMP CC[NH+](CC)CCN(CCS(=O)(=O)N1CC[NH2+]CC1)C(=O)c1ccc(F)cc1 ZINC000046140819 558839499 /nfs/dbraw/zinc/83/94/99/558839499.db2.gz PQFOXHSBUGJGDM-UHFFFAOYSA-N 2 1 414.547 0.845 50 0 HCAAMP COc1cc(C(=O)N2CC[NH+](CCC(N)=O)CC2)ccc1OC1CC[NH+](C)CC1 ZINC000055099078 558872034 /nfs/dbraw/zinc/87/20/34/558872034.db2.gz INKJEGFNLCZBTN-UHFFFAOYSA-N 2 1 404.511 0.801 50 0 HCAAMP CC[NH+]1CCN(c2cc(C)nc3nc(C[NH+]4CCC5(CC4)OCCO5)nn32)CC1 ZINC000065311646 569220858 /nfs/dbraw/zinc/22/08/58/569220858.db2.gz KZKHCXWDSBTQQR-UHFFFAOYSA-N 2 1 401.515 0.914 50 0 biogenic HCAAMP Cc1cc(C(=O)N2CCC([N@H+]3CCC[C@H](C(=O)N4CC[NH+](C)CC4)C3)CC2)[nH]n1 ZINC000067805135 558993130 /nfs/dbraw/zinc/99/31/30/558993130.db2.gz HFKFVYRZGRYSHV-KRWDZBQOSA-N 2 1 402.543 0.809 50 0 HCAAMP Cc1cc(C(=O)N2CCC([N@@H+]3CCC[C@H](C(=O)N4CC[NH+](C)CC4)C3)CC2)[nH]n1 ZINC000067805135 558993128 /nfs/dbraw/zinc/99/31/28/558993128.db2.gz HFKFVYRZGRYSHV-KRWDZBQOSA-N 2 1 402.543 0.809 50 0 HCAAMP Cc1cc(C(=O)N2CCC([N@H+]3CCC[C@@H](C(=O)N4CC[NH+](C)CC4)C3)CC2)[nH]n1 ZINC000067805136 558993103 /nfs/dbraw/zinc/99/31/03/558993103.db2.gz HFKFVYRZGRYSHV-QGZVFWFLSA-N 2 1 402.543 0.809 50 0 HCAAMP Cc1cc(C(=O)N2CCC([N@@H+]3CCC[C@@H](C(=O)N4CC[NH+](C)CC4)C3)CC2)[nH]n1 ZINC000067805136 558993100 /nfs/dbraw/zinc/99/31/00/558993100.db2.gz HFKFVYRZGRYSHV-QGZVFWFLSA-N 2 1 402.543 0.809 50 0 HCAAMP Cn1cncc1C(=O)N1CCC([N@H+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071405555 558897336 /nfs/dbraw/zinc/89/73/36/558897336.db2.gz FUFOYTHSLMUUQM-KRWDZBQOSA-N 2 1 402.543 0.511 50 0 HCAAMP Cn1cncc1C(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071405555 558897333 /nfs/dbraw/zinc/89/73/33/558897333.db2.gz FUFOYTHSLMUUQM-KRWDZBQOSA-N 2 1 402.543 0.511 50 0 HCAAMP Cn1cncc1C(=O)N1CCC([N@H+]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071405556 558897414 /nfs/dbraw/zinc/89/74/14/558897414.db2.gz FUFOYTHSLMUUQM-QGZVFWFLSA-N 2 1 402.543 0.511 50 0 HCAAMP Cn1cncc1C(=O)N1CCC([N@@H+]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071405556 558897413 /nfs/dbraw/zinc/89/74/13/558897413.db2.gz FUFOYTHSLMUUQM-QGZVFWFLSA-N 2 1 402.543 0.511 50 0 HCAAMP CC[NH+](CC)CC(=O)N1CCC([N@H+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071551676 558905178 /nfs/dbraw/zinc/90/51/78/558905178.db2.gz KZXKCJHSTJLXTB-IBGZPJMESA-N 3 1 407.603 0.805 50 0 HCAAMP CC[NH+](CC)CC(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071551676 558905177 /nfs/dbraw/zinc/90/51/77/558905177.db2.gz KZXKCJHSTJLXTB-IBGZPJMESA-N 3 1 407.603 0.805 50 0 HCAAMP CC[NH+](CC)CC(=O)N1CCC([N@H+]2CCC[C@H](C(=O)N3CCN(C)CC3)C2)CC1 ZINC000071551676 558905176 /nfs/dbraw/zinc/90/51/76/558905176.db2.gz KZXKCJHSTJLXTB-IBGZPJMESA-N 2 1 407.603 0.805 50 0 HCAAMP CC[NH+](CC)CC(=O)N1CCC([N@H+]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071551677 558905191 /nfs/dbraw/zinc/90/51/91/558905191.db2.gz KZXKCJHSTJLXTB-LJQANCHMSA-N 3 1 407.603 0.805 50 0 HCAAMP CC[NH+](CC)CC(=O)N1CCC([N@@H+]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071551677 558905189 /nfs/dbraw/zinc/90/51/89/558905189.db2.gz KZXKCJHSTJLXTB-LJQANCHMSA-N 3 1 407.603 0.805 50 0 HCAAMP CC[NH+](CC)CC(=O)N1CCC([N@H+]2CCC[C@@H](C(=O)N3CCN(C)CC3)C2)CC1 ZINC000071551677 558905188 /nfs/dbraw/zinc/90/51/88/558905188.db2.gz KZXKCJHSTJLXTB-LJQANCHMSA-N 2 1 407.603 0.805 50 0 HCAAMP Cc1nc[nH]c1C(=O)N1CCC([N@H+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071576226 558905552 /nfs/dbraw/zinc/90/55/52/558905552.db2.gz LCJMRIQHFGVZEP-KRWDZBQOSA-N 2 1 402.543 0.809 50 0 HCAAMP Cc1nc[nH]c1C(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071576226 558905550 /nfs/dbraw/zinc/90/55/50/558905550.db2.gz LCJMRIQHFGVZEP-KRWDZBQOSA-N 2 1 402.543 0.809 50 0 HCAAMP Cc1nc[nH]c1C(=O)N1CCC([N@H+]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071576229 558905581 /nfs/dbraw/zinc/90/55/81/558905581.db2.gz LCJMRIQHFGVZEP-QGZVFWFLSA-N 2 1 402.543 0.809 50 0 HCAAMP Cc1nc[nH]c1C(=O)N1CCC([N@@H+]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071576229 558905579 /nfs/dbraw/zinc/90/55/79/558905579.db2.gz LCJMRIQHFGVZEP-QGZVFWFLSA-N 2 1 402.543 0.809 50 0 HCAAMP C[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](C3CCN(C(=O)Cn4cccn4)CC3)C2)CC1 ZINC000071615243 558905946 /nfs/dbraw/zinc/90/59/46/558905946.db2.gz ATXMLJDUUHSPJI-GOSISDBHSA-N 2 1 402.543 0.360 50 0 HCAAMP C[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+](C3CCN(C(=O)Cn4cccn4)CC3)C2)CC1 ZINC000071615243 558905944 /nfs/dbraw/zinc/90/59/44/558905944.db2.gz ATXMLJDUUHSPJI-GOSISDBHSA-N 2 1 402.543 0.360 50 0 HCAAMP C[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](C3CCN(C(=O)Cn4cccn4)CC3)C2)CC1 ZINC000071615247 558906188 /nfs/dbraw/zinc/90/61/88/558906188.db2.gz ATXMLJDUUHSPJI-SFHVURJKSA-N 2 1 402.543 0.360 50 0 HCAAMP C[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](C3CCN(C(=O)Cn4cccn4)CC3)C2)CC1 ZINC000071615247 558906187 /nfs/dbraw/zinc/90/61/87/558906187.db2.gz ATXMLJDUUHSPJI-SFHVURJKSA-N 2 1 402.543 0.360 50 0 HCAAMP C[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](C3CCN(C(=O)C[NH+]4CCCC4)CC3)C2)CC1 ZINC000071638935 558906199 /nfs/dbraw/zinc/90/61/99/558906199.db2.gz PCNPTQVUPJPJSZ-LJQANCHMSA-N 3 1 405.587 0.559 50 0 HCAAMP C[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+](C3CCN(C(=O)C[NH+]4CCCC4)CC3)C2)CC1 ZINC000071638935 558906198 /nfs/dbraw/zinc/90/61/98/558906198.db2.gz PCNPTQVUPJPJSZ-LJQANCHMSA-N 3 1 405.587 0.559 50 0 HCAAMP CN1CCN(C(=O)[C@@H]2CCC[N@H+](C3CCN(C(=O)C[NH+]4CCCC4)CC3)C2)CC1 ZINC000071638935 558906197 /nfs/dbraw/zinc/90/61/97/558906197.db2.gz PCNPTQVUPJPJSZ-LJQANCHMSA-N 2 1 405.587 0.559 50 0 HCAAMP C[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](C3CCN(C(=O)C[NH+]4CCCC4)CC3)C2)CC1 ZINC000071638938 558906135 /nfs/dbraw/zinc/90/61/35/558906135.db2.gz PCNPTQVUPJPJSZ-IBGZPJMESA-N 3 1 405.587 0.559 50 0 HCAAMP C[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](C3CCN(C(=O)C[NH+]4CCCC4)CC3)C2)CC1 ZINC000071638938 558906131 /nfs/dbraw/zinc/90/61/31/558906131.db2.gz PCNPTQVUPJPJSZ-IBGZPJMESA-N 3 1 405.587 0.559 50 0 HCAAMP CN1CCN(C(=O)[C@H]2CCC[N@H+](C3CCN(C(=O)C[NH+]4CCCC4)CC3)C2)CC1 ZINC000071638938 558906127 /nfs/dbraw/zinc/90/61/27/558906127.db2.gz PCNPTQVUPJPJSZ-IBGZPJMESA-N 2 1 405.587 0.559 50 0 HCAAMP [NH3+]CCn1cc(C(=O)N2CCC([N@H+]3CCC[C@H](C(=O)N4CCCC4)C3)CC2)nn1 ZINC000071639642 558906239 /nfs/dbraw/zinc/90/62/39/558906239.db2.gz LPBWGPXBQCIKIO-INIZCTEOSA-N 2 1 403.531 0.176 50 0 HCAAMP [NH3+]CCn1cc(C(=O)N2CCC([N@H+]3CCC[C@@H](C(=O)N4CCCC4)C3)CC2)nn1 ZINC000071639645 558906181 /nfs/dbraw/zinc/90/61/81/558906181.db2.gz LPBWGPXBQCIKIO-MRXNPFEDSA-N 2 1 403.531 0.176 50 0 HCAAMP C[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](C3CCN(C(=O)c4cnccn4)CC3)C2)CC1 ZINC000071749159 558908642 /nfs/dbraw/zinc/90/86/42/558908642.db2.gz YQFGGLLTWXQFAZ-QGZVFWFLSA-N 2 1 400.527 0.567 50 0 HCAAMP C[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+](C3CCN(C(=O)c4cnccn4)CC3)C2)CC1 ZINC000071749159 558908641 /nfs/dbraw/zinc/90/86/41/558908641.db2.gz YQFGGLLTWXQFAZ-QGZVFWFLSA-N 2 1 400.527 0.567 50 0 HCAAMP C[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](C3CCN(C(=O)c4cnccn4)CC3)C2)CC1 ZINC000071749160 558908631 /nfs/dbraw/zinc/90/86/31/558908631.db2.gz YQFGGLLTWXQFAZ-KRWDZBQOSA-N 2 1 400.527 0.567 50 0 HCAAMP C[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](C3CCN(C(=O)c4cnccn4)CC3)C2)CC1 ZINC000071749160 558908630 /nfs/dbraw/zinc/90/86/30/558908630.db2.gz YQFGGLLTWXQFAZ-KRWDZBQOSA-N 2 1 400.527 0.567 50 0 HCAAMP C[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](C3CCN(C(=O)CCCC(N)=O)CC3)C2)CC1 ZINC000071750094 558908955 /nfs/dbraw/zinc/90/89/55/558908955.db2.gz QFOUKGMXJYXDTF-QGZVFWFLSA-N 2 1 407.559 0.119 50 0 HCAAMP C[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+](C3CCN(C(=O)CCCC(N)=O)CC3)C2)CC1 ZINC000071750094 558908951 /nfs/dbraw/zinc/90/89/51/558908951.db2.gz QFOUKGMXJYXDTF-QGZVFWFLSA-N 2 1 407.559 0.119 50 0 HCAAMP C[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](C3CCN(C(=O)CCCC(N)=O)CC3)C2)CC1 ZINC000071750095 558908922 /nfs/dbraw/zinc/90/89/22/558908922.db2.gz QFOUKGMXJYXDTF-KRWDZBQOSA-N 2 1 407.559 0.119 50 0 HCAAMP C[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](C3CCN(C(=O)CCCC(N)=O)CC3)C2)CC1 ZINC000071750095 558908917 /nfs/dbraw/zinc/90/89/17/558908917.db2.gz QFOUKGMXJYXDTF-KRWDZBQOSA-N 2 1 407.559 0.119 50 0 HCAAMP Cn1nccc1C(=O)N1CCC([N@H+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071750984 558909070 /nfs/dbraw/zinc/90/90/70/558909070.db2.gz QPTIEHAJNRAGHG-KRWDZBQOSA-N 2 1 402.543 0.511 50 0 HCAAMP Cn1nccc1C(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071750984 558909067 /nfs/dbraw/zinc/90/90/67/558909067.db2.gz QPTIEHAJNRAGHG-KRWDZBQOSA-N 2 1 402.543 0.511 50 0 HCAAMP Cn1nccc1C(=O)N1CCC([N@H+]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071750985 558909006 /nfs/dbraw/zinc/90/90/06/558909006.db2.gz QPTIEHAJNRAGHG-QGZVFWFLSA-N 2 1 402.543 0.511 50 0 HCAAMP Cn1nccc1C(=O)N1CCC([N@@H+]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071750985 558909003 /nfs/dbraw/zinc/90/90/03/558909003.db2.gz QPTIEHAJNRAGHG-QGZVFWFLSA-N 2 1 402.543 0.511 50 0 HCAAMP CC[NH+](C)CCC(=O)N1CCC([N@H+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071755325 558909628 /nfs/dbraw/zinc/90/96/28/558909628.db2.gz JGVGNXWNWIGUST-IBGZPJMESA-N 3 1 407.603 0.805 50 0 HCAAMP CC[NH+](C)CCC(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071755325 558909626 /nfs/dbraw/zinc/90/96/26/558909626.db2.gz JGVGNXWNWIGUST-IBGZPJMESA-N 3 1 407.603 0.805 50 0 HCAAMP CC[N@@H+](C)CCC(=O)N1CCC([NH+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071755325 558909623 /nfs/dbraw/zinc/90/96/23/558909623.db2.gz JGVGNXWNWIGUST-IBGZPJMESA-N 3 1 407.603 0.805 50 0 HCAAMP CC[N@H+](C)CCC(=O)N1CCC([NH+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071755325 558909621 /nfs/dbraw/zinc/90/96/21/558909621.db2.gz JGVGNXWNWIGUST-IBGZPJMESA-N 3 1 407.603 0.805 50 0 HCAAMP CC[NH+](C)CCC(=O)N1CCC([N@H+]2CCC[C@H](C(=O)N3CCN(C)CC3)C2)CC1 ZINC000071755325 558909617 /nfs/dbraw/zinc/90/96/17/558909617.db2.gz JGVGNXWNWIGUST-IBGZPJMESA-N 2 1 407.603 0.805 50 0 HCAAMP CC[NH+](C)CCC(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)N3CCN(C)CC3)C2)CC1 ZINC000071755325 558909614 /nfs/dbraw/zinc/90/96/14/558909614.db2.gz JGVGNXWNWIGUST-IBGZPJMESA-N 2 1 407.603 0.805 50 0 HCAAMP CC[N@@H+](C)CCC(=O)N1CCC([NH+]2CCC[C@H](C(=O)N3CCN(C)CC3)C2)CC1 ZINC000071755325 558909610 /nfs/dbraw/zinc/90/96/10/558909610.db2.gz JGVGNXWNWIGUST-IBGZPJMESA-N 2 1 407.603 0.805 50 0 HCAAMP CN1CCN(C(=O)[C@@H]2CCC[N@H+](C3CC[NH+](CCCn4cnnn4)CC3)C2)CC1 ZINC000071764828 558910648 /nfs/dbraw/zinc/91/06/48/558910648.db2.gz HNTYZKJKQUBPGW-GOSISDBHSA-N 2 1 404.563 0.014 50 0 HCAAMP CN1CCN(C(=O)[C@@H]2CCC[N@@H+](C3CC[NH+](CCCn4cnnn4)CC3)C2)CC1 ZINC000071764828 558910647 /nfs/dbraw/zinc/91/06/47/558910647.db2.gz HNTYZKJKQUBPGW-GOSISDBHSA-N 2 1 404.563 0.014 50 0 HCAAMP CN1CCN(C(=O)[C@H]2CCC[N@H+](C3CC[NH+](CCCn4cnnn4)CC3)C2)CC1 ZINC000071764829 558910519 /nfs/dbraw/zinc/91/05/19/558910519.db2.gz HNTYZKJKQUBPGW-SFHVURJKSA-N 2 1 404.563 0.014 50 0 HCAAMP CN1CCN(C(=O)[C@H]2CCC[N@@H+](C3CC[NH+](CCCn4cnnn4)CC3)C2)CC1 ZINC000071764829 558910517 /nfs/dbraw/zinc/91/05/17/558910517.db2.gz HNTYZKJKQUBPGW-SFHVURJKSA-N 2 1 404.563 0.014 50 0 HCAAMP Cn1ccc(C(=O)N2CCC([N@H+]3CCC[C@H](C(=O)N4CC[NH+](C)CC4)C3)CC2)n1 ZINC000071765557 558910531 /nfs/dbraw/zinc/91/05/31/558910531.db2.gz LXJSCGSHFIPSGA-KRWDZBQOSA-N 2 1 402.543 0.511 50 0 HCAAMP Cn1ccc(C(=O)N2CCC([N@@H+]3CCC[C@H](C(=O)N4CC[NH+](C)CC4)C3)CC2)n1 ZINC000071765557 558910529 /nfs/dbraw/zinc/91/05/29/558910529.db2.gz LXJSCGSHFIPSGA-KRWDZBQOSA-N 2 1 402.543 0.511 50 0 HCAAMP Cn1ccc(C(=O)N2CCC([N@H+]3CCC[C@@H](C(=O)N4CC[NH+](C)CC4)C3)CC2)n1 ZINC000071765558 558910556 /nfs/dbraw/zinc/91/05/56/558910556.db2.gz LXJSCGSHFIPSGA-QGZVFWFLSA-N 2 1 402.543 0.511 50 0 HCAAMP Cn1ccc(C(=O)N2CCC([N@@H+]3CCC[C@@H](C(=O)N4CC[NH+](C)CC4)C3)CC2)n1 ZINC000071765558 558910555 /nfs/dbraw/zinc/91/05/55/558910555.db2.gz LXJSCGSHFIPSGA-QGZVFWFLSA-N 2 1 402.543 0.511 50 0 HCAAMP Cc1nonc1C(=O)N1CCC([N@H+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071765610 558910737 /nfs/dbraw/zinc/91/07/37/558910737.db2.gz XYHZESYIIPDFQA-INIZCTEOSA-N 2 1 404.515 0.469 50 0 HCAAMP Cc1nonc1C(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071765610 558910735 /nfs/dbraw/zinc/91/07/35/558910735.db2.gz XYHZESYIIPDFQA-INIZCTEOSA-N 2 1 404.515 0.469 50 0 HCAAMP Cc1nonc1C(=O)N1CCC([N@H+]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071765611 558910639 /nfs/dbraw/zinc/91/06/39/558910639.db2.gz XYHZESYIIPDFQA-MRXNPFEDSA-N 2 1 404.515 0.469 50 0 HCAAMP Cc1nonc1C(=O)N1CCC([N@@H+]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071765611 558910634 /nfs/dbraw/zinc/91/06/34/558910634.db2.gz XYHZESYIIPDFQA-MRXNPFEDSA-N 2 1 404.515 0.469 50 0 HCAAMP Cn1cc(C(=O)N2CCC([N@H+]3CCC[C@H](C(=O)N4CC[NH+](C)CC4)C3)CC2)cn1 ZINC000071776504 558911768 /nfs/dbraw/zinc/91/17/68/558911768.db2.gz GXXOMUCJRIKNJQ-KRWDZBQOSA-N 2 1 402.543 0.511 50 0 HCAAMP Cn1cc(C(=O)N2CCC([N@@H+]3CCC[C@H](C(=O)N4CC[NH+](C)CC4)C3)CC2)cn1 ZINC000071776504 558911766 /nfs/dbraw/zinc/91/17/66/558911766.db2.gz GXXOMUCJRIKNJQ-KRWDZBQOSA-N 2 1 402.543 0.511 50 0 HCAAMP Cn1cc(C(=O)N2CCC([N@H+]3CCC[C@@H](C(=O)N4CC[NH+](C)CC4)C3)CC2)cn1 ZINC000071776505 558911726 /nfs/dbraw/zinc/91/17/26/558911726.db2.gz GXXOMUCJRIKNJQ-QGZVFWFLSA-N 2 1 402.543 0.511 50 0 HCAAMP Cn1cc(C(=O)N2CCC([N@@H+]3CCC[C@@H](C(=O)N4CC[NH+](C)CC4)C3)CC2)cn1 ZINC000071776505 558911721 /nfs/dbraw/zinc/91/17/21/558911721.db2.gz GXXOMUCJRIKNJQ-QGZVFWFLSA-N 2 1 402.543 0.511 50 0 HCAAMP C[NH+](C)[C@@H]1CCN(CCCN2CC3(CCN(c4cc[nH+]c(N)n4)CC3)OC2=O)C1 ZINC000077357878 559002418 /nfs/dbraw/zinc/00/24/18/559002418.db2.gz ZIPCCNPWFUHYBX-MRXNPFEDSA-N 2 1 403.531 0.876 50 0 HCAAMP C[NH+](C)[C@H]1CCN(CCCN2CC3(CCN(c4cc[nH+]c(N)n4)CC3)OC2=O)C1 ZINC000077357882 559002494 /nfs/dbraw/zinc/00/24/94/559002494.db2.gz ZIPCCNPWFUHYBX-INIZCTEOSA-N 2 1 403.531 0.876 50 0 HCAAMP CCN1CC[NH+](CCCN2CC3(CCN(C(=O)[C@H]4CC[C@@H]([NH3+])C4)CC3)OC2=O)CC1 ZINC000077390901 559003542 /nfs/dbraw/zinc/00/35/42/559003542.db2.gz UOAMGYMZRVPRAO-RBUKOAKNSA-N 2 1 421.586 0.955 50 0 HCAAMP COCC[N@@H+](C)CCN1CC2(CCN(C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3[NH3+])CC2)OC1=O ZINC000077392744 559003479 /nfs/dbraw/zinc/00/34/79/559003479.db2.gz QFJCGMDXJVOVAL-XDNAFOTISA-N 2 1 408.543 0.751 50 0 HCAAMP CC[NH+]1CCN(CCCN2CC3(CCN(c4nc(N)cc[nH+]4)CC3)OC2=O)CC1 ZINC000077523433 559008291 /nfs/dbraw/zinc/00/82/91/559008291.db2.gz SLRHDUCFXPRPKI-UHFFFAOYSA-N 2 1 403.531 0.878 50 0 HCAAMP O=C(NCCN1CC[NH2+]CC1)[C@H]1CCC[N@H+](C2CCN(Cc3cccnc3)CC2)C1 ZINC000082120051 559039224 /nfs/dbraw/zinc/03/92/24/559039224.db2.gz XFKIPPNZMJHRET-NRFANRHFSA-N 2 1 414.598 0.779 50 0 HCAAMP O=C(NCCN1CC[NH2+]CC1)[C@@H]1CCC[N@H+](C2CCN(Cc3cccnc3)CC2)C1 ZINC000082120052 559039120 /nfs/dbraw/zinc/03/91/20/559039120.db2.gz XFKIPPNZMJHRET-OAQYLSRUSA-N 2 1 414.598 0.779 50 0 HCAAMP CS(=O)(=O)CCNC(=O)[C@@H]1CCCN(C2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000091461785 559071711 /nfs/dbraw/zinc/07/17/11/559071711.db2.gz OSIODUZWFDUPBP-GOSISDBHSA-N 2 1 408.568 0.919 50 0 HCAAMP CS(=O)(=O)CCNC(=O)[C@@H]1CCC[N@H+](C2CCN(Cc3ccncc3)CC2)C1 ZINC000091461785 559071709 /nfs/dbraw/zinc/07/17/09/559071709.db2.gz OSIODUZWFDUPBP-GOSISDBHSA-N 2 1 408.568 0.919 50 0 HCAAMP CS(=O)(=O)CCNC(=O)[C@H]1CCCN(C2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000091461792 559071733 /nfs/dbraw/zinc/07/17/33/559071733.db2.gz OSIODUZWFDUPBP-SFHVURJKSA-N 2 1 408.568 0.919 50 0 HCAAMP CS(=O)(=O)CCNC(=O)[C@H]1CCC[N@H+](C2CCN(Cc3ccncc3)CC2)C1 ZINC000091461792 559071732 /nfs/dbraw/zinc/07/17/32/559071732.db2.gz OSIODUZWFDUPBP-SFHVURJKSA-N 2 1 408.568 0.919 50 0 HCAAMP O=C(NC(CO)CO)[C@H]1CCC[N@H+](C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000092028415 559075100 /nfs/dbraw/zinc/07/51/00/559075100.db2.gz YFBNUMHBZKPSAS-IBGZPJMESA-N 2 1 401.551 0.800 50 0 HCAAMP O=C(NC(CO)CO)[C@@H]1CCC[N@H+](C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000092028416 559075076 /nfs/dbraw/zinc/07/50/76/559075076.db2.gz YFBNUMHBZKPSAS-LJQANCHMSA-N 2 1 401.551 0.800 50 0 HCAAMP Cn1ncc(N2CC[NH+](Cc3ccc(OC[C@H](O)C[NH+](C)C)cc3)CC2)cc1=O ZINC000095499943 559082131 /nfs/dbraw/zinc/08/21/31/559082131.db2.gz YBUYHAPQLRGUQI-LJQANCHMSA-N 2 1 401.511 0.404 50 0 HCAAMP Cn1ncc(N2CC[NH+](Cc3ccc(OC[C@@H](O)C[NH+](C)C)cc3)CC2)cc1=O ZINC000095499944 559082112 /nfs/dbraw/zinc/08/21/12/559082112.db2.gz YBUYHAPQLRGUQI-IBGZPJMESA-N 2 1 401.511 0.404 50 0 HCAAMP COc1ccc(OC[C@@H](O)C[NH+](C)C)c(C[N@H+]2CCc3nc[nH]c(=O)c3CC2)c1 ZINC000095518372 559084763 /nfs/dbraw/zinc/08/47/63/559084763.db2.gz ZPGIXIYSDQYKDH-INIZCTEOSA-N 2 1 402.495 0.681 50 0 HCAAMP COc1ccc(OC[C@H](O)C[NH+](C)C)c(C[N@H+]2CCc3nc[nH]c(=O)c3CC2)c1 ZINC000095518373 559084721 /nfs/dbraw/zinc/08/47/21/559084721.db2.gz ZPGIXIYSDQYKDH-MRXNPFEDSA-N 2 1 402.495 0.681 50 0 HCAAMP CN(Cc1ccc2c(c1)C[N@H+](C)C2)C(=O)[C@H]1C[NH2+]C[C@@H](C(=O)N2CCOCC2)C1 ZINC000096161611 559100932 /nfs/dbraw/zinc/10/09/32/559100932.db2.gz OEUITQKEHPTCJY-MOPGFXCFSA-N 2 1 400.523 0.675 50 0 HCAAMP CN1CC[NH+](CCOc2ccc(NC(=O)C(=O)NCC(C)(C)[NH+](C)C)cc2)CC1 ZINC000097212691 559012429 /nfs/dbraw/zinc/01/24/29/559012429.db2.gz DUNNVDBDWYWTNV-UHFFFAOYSA-N 2 1 405.543 0.708 50 0 HCAAMP CC[NH+](C)CCC(=O)N1CCC([N@H+]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000216451491 568465429 /nfs/dbraw/zinc/46/54/29/568465429.db2.gz JGVGNXWNWIGUST-LJQANCHMSA-N 3 1 407.603 0.805 50 0 HCAAMP CC[NH+](C)CCC(=O)N1CCC([N@@H+]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000216451491 568465428 /nfs/dbraw/zinc/46/54/28/568465428.db2.gz JGVGNXWNWIGUST-LJQANCHMSA-N 3 1 407.603 0.805 50 0 HCAAMP CC[N@@H+](C)CCC(=O)N1CCC([NH+]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000216451491 568465426 /nfs/dbraw/zinc/46/54/26/568465426.db2.gz JGVGNXWNWIGUST-LJQANCHMSA-N 3 1 407.603 0.805 50 0 HCAAMP CC[N@H+](C)CCC(=O)N1CCC([NH+]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000216451491 568465424 /nfs/dbraw/zinc/46/54/24/568465424.db2.gz JGVGNXWNWIGUST-LJQANCHMSA-N 3 1 407.603 0.805 50 0 HCAAMP CC[NH+](C)CCC(=O)N1CCC([N@H+]2CCC[C@@H](C(=O)N3CCN(C)CC3)C2)CC1 ZINC000216451491 568465423 /nfs/dbraw/zinc/46/54/23/568465423.db2.gz JGVGNXWNWIGUST-LJQANCHMSA-N 2 1 407.603 0.805 50 0 HCAAMP CC[NH+](C)CCC(=O)N1CCC([N@@H+]2CCC[C@@H](C(=O)N3CCN(C)CC3)C2)CC1 ZINC000216451491 568465421 /nfs/dbraw/zinc/46/54/21/568465421.db2.gz JGVGNXWNWIGUST-LJQANCHMSA-N 2 1 407.603 0.805 50 0 HCAAMP CC[N@@H+](C)CCC(=O)N1CCC([NH+]2CCC[C@@H](C(=O)N3CCN(C)CC3)C2)CC1 ZINC000216451491 568465419 /nfs/dbraw/zinc/46/54/19/568465419.db2.gz JGVGNXWNWIGUST-LJQANCHMSA-N 2 1 407.603 0.805 50 0 HCAAMP