smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2C(=O)C[C@H](N3CCN(C(=O)CN4CCCC4)CC3)C2=O)cc1 ZINC000000705118 568463346 /nfs/dbraw/zinc/46/33/46/568463346.db2.gz HQQZNVPYOAYOAA-SFHVURJKSA-N 0 3 400.479 0.567 50 0 HCAAHN NS(=O)(=O)c1ccc(CCN[C@H]2CC(=O)N(CCc3ccccc3)C2=O)cc1 ZINC000000810691 568491578 /nfs/dbraw/zinc/49/15/78/568491578.db2.gz XWPQYCUHAIUILP-SFHVURJKSA-N 0 3 401.488 0.836 50 0 HCAAHN COc1cccc(N2C(=O)C[C@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)c1 ZINC000000810693 557087500 /nfs/dbraw/zinc/08/75/00/557087500.db2.gz JNYWKULDSJFBBM-KRWDZBQOSA-N 0 3 403.460 0.807 50 0 HCAAHN Cn1c2nc(N3CCNCC3)n(CC(=O)c3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000000825415 568498678 /nfs/dbraw/zinc/49/86/78/568498678.db2.gz CGIQTJJUIWSDIE-UHFFFAOYSA-N 0 3 416.869 0.380 50 0 HCAAHN CCOc1ccc(N2C(=O)C[C@H](N3CCN(C(=O)CN4CCCC4)CC3)C2=O)cc1 ZINC000001022517 568763501 /nfs/dbraw/zinc/76/35/01/568763501.db2.gz HHJXGTNKRRSRPS-IBGZPJMESA-N 0 3 414.506 0.957 50 0 HCAAHN CCN1CCN2c3ccc(NC(C)=O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1 ZINC000002364452 569387516 /nfs/dbraw/zinc/38/75/16/569387516.db2.gz GNAMYXBMMCDOOM-QGZVFWFLSA-N 0 3 413.478 0.748 50 0 HCAAHN NC(=O)C1(N2CCCCC2)CCN(C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1 ZINC000002951974 568829370 /nfs/dbraw/zinc/82/93/70/568829370.db2.gz ZMLBNELEPPJCLH-UHFFFAOYSA-N 0 3 413.478 0.022 50 0 HCAAHN CN(C)CCCNC(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 ZINC000003007694 557781211 /nfs/dbraw/zinc/78/12/11/557781211.db2.gz PHZKCWASYLILNQ-UHFFFAOYSA-N 0 3 400.479 0.751 50 0 HCAAHN COc1ccc(-n2nc(C(=O)NCC(=O)NCCN(C)C)c3ccccc3c2=O)cc1 ZINC000003660354 568923451 /nfs/dbraw/zinc/92/34/51/568923451.db2.gz ZQFLAPFKIJFHAO-UHFFFAOYSA-N 0 3 423.473 0.802 50 0 HCAAHN Cn1c2ccc(S(=O)(=O)N3CCC(N4CCCCC4)CC3)cc2n(C)c(=O)c1=O ZINC000003958720 568930520 /nfs/dbraw/zinc/93/05/20/568930520.db2.gz LQHQHNZLXAILIM-UHFFFAOYSA-N 0 3 420.535 0.876 50 0 HCAAHN Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000004005097 291182142 /nfs/dbraw/zinc/18/21/42/291182142.db2.gz FTKSKOOPDXTDCR-RDJZCZTQSA-N 0 3 422.489 0.577 50 0 aggregator HCAAHN Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000004005098 568932998 /nfs/dbraw/zinc/93/29/98/568932998.db2.gz FTKSKOOPDXTDCR-WBVHZDCISA-N 0 3 422.489 0.577 50 0 aggregator HCAAHN COc1ccc(-c2cc3ccccc3n2C[C@H](O)CNC(CO)(CO)CO)cc1 ZINC000004058420 568936835 /nfs/dbraw/zinc/93/68/35/568936835.db2.gz ABLQNMRKVYKQCQ-GOSISDBHSA-N 0 3 400.475 0.983 50 0 HCAAHN COc1ccc(-c2cc3ccccc3n2C[C@@H](O)CNC(CO)(CO)CO)cc1 ZINC000004058421 568936733 /nfs/dbraw/zinc/93/67/33/568936733.db2.gz ABLQNMRKVYKQCQ-SFHVURJKSA-N 0 3 400.475 0.983 50 0 HCAAHN CN(C)CCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1 ZINC000004272826 568957698 /nfs/dbraw/zinc/95/76/98/568957698.db2.gz SJSRXTNLUUOSCL-IBGZPJMESA-N 0 3 413.522 0.937 50 0 HCAAHN CN(C)CCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1 ZINC000004272827 568957637 /nfs/dbraw/zinc/95/76/37/568957637.db2.gz SJSRXTNLUUOSCL-LJQANCHMSA-N 0 3 413.522 0.937 50 0 HCAAHN O=C(CCN(CCN1CCCCC1)C(=O)c1cnccn1)NCCN1CCOCC1 ZINC000004506756 558621375 /nfs/dbraw/zinc/62/13/75/558621375.db2.gz GNKGCOHFTLELTP-UHFFFAOYSA-N 0 3 418.542 0.243 50 0 HCAAHN CN(C)CCNC(=O)CCCNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3 ZINC000004562704 558732620 /nfs/dbraw/zinc/73/26/20/558732620.db2.gz CGQAJVDZXUEBGO-UHFFFAOYSA-N 0 3 419.551 0.911 50 0 HCAAHN Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCCN(C)C)c1 ZINC000004569660 560861341 /nfs/dbraw/zinc/86/13/41/560861341.db2.gz OCLDJCORABTFRA-MRXNPFEDSA-N 0 3 410.540 0.251 50 0 HCAAHN Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCCN(C)C)c1 ZINC000004569663 560861308 /nfs/dbraw/zinc/86/13/08/560861308.db2.gz OCLDJCORABTFRA-INIZCTEOSA-N 0 3 410.540 0.251 50 0 HCAAHN CN(C)CCNC(=O)C(=O)NC[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1 ZINC000004586420 132279512 /nfs/dbraw/zinc/27/95/12/132279512.db2.gz CIEKTKINHWNZHL-NRFANRHFSA-N 0 3 424.549 0.739 50 0 HCAAHN CN(C)CCNC(=O)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccccc2)CC1 ZINC000004586422 132279501 /nfs/dbraw/zinc/27/95/01/132279501.db2.gz CIEKTKINHWNZHL-OAQYLSRUSA-N 0 3 424.549 0.739 50 0 HCAAHN COc1ccc(N2C(=O)C[C@@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000004682441 557580768 /nfs/dbraw/zinc/58/07/68/557580768.db2.gz XWEZPZPCORTCBB-QGZVFWFLSA-N 0 3 403.460 0.807 50 0 HCAAHN CCN1C(=O)C[C@H](N2CCC(C3CCN([C@H]4CC(=O)N(CC)C4=O)CC3)CC2)C1=O ZINC000004738671 559043077 /nfs/dbraw/zinc/04/30/77/559043077.db2.gz RFJNZQHCMZZTHQ-ROUUACIJSA-N 0 3 418.538 0.705 50 0 HCAAHN CN(C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(C)CC1 ZINC000004863547 559193432 /nfs/dbraw/zinc/19/34/32/559193432.db2.gz RQXDHQLSHYQKTG-UHFFFAOYSA-N 0 3 411.524 0.639 50 0 HCAAHN CC1CCN(CCCNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)CC1 ZINC000005026239 559230385 /nfs/dbraw/zinc/23/03/85/559230385.db2.gz LIDJWYFXQYQJTA-UHFFFAOYSA-N 0 3 408.524 0.638 50 0 HCAAHN Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000005490809 560597432 /nfs/dbraw/zinc/59/74/32/560597432.db2.gz FTKSKOOPDXTDCR-DOTOQJQBSA-N 0 3 422.489 0.577 50 0 aggregator HCAAHN Cn1c2ncn(CC(=O)NC3CCN(Cc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000006413684 569046892 /nfs/dbraw/zinc/04/68/92/569046892.db2.gz RMYLUNHTUMVMLX-UHFFFAOYSA-N 0 3 410.478 0.215 50 0 HCAAHN Cn1c2nc(N3CCNCC3)n(Cc3ccc(Br)cc3)c2c(=O)[nH]c1=O ZINC000006444843 569052855 /nfs/dbraw/zinc/05/28/55/569052855.db2.gz MIXKYAFETUEPLH-UHFFFAOYSA-N 0 3 419.283 0.644 50 0 HCAAHN Cn1c2ncn(CC(=O)NC[C@@H](c3cccs3)N3CCCC3)c2c(=O)n(C)c1=O ZINC000006657918 569083289 /nfs/dbraw/zinc/08/32/89/569083289.db2.gz MZOHOMHSIDWAFQ-ZDUSSCGKSA-N 0 3 416.507 0.449 50 0 HCAAHN Cn1c2ncn(CC(=O)NC[C@H](c3cccs3)N3CCCC3)c2c(=O)n(C)c1=O ZINC000006657919 569083301 /nfs/dbraw/zinc/08/33/01/569083301.db2.gz MZOHOMHSIDWAFQ-CYBMUJFWSA-N 0 3 416.507 0.449 50 0 HCAAHN Cc1nc2c(c(C)c1CCC(=O)NCCN1CCCCC1)c(=O)n(C)c(=O)n2C ZINC000006772871 569118213 /nfs/dbraw/zinc/11/82/13/569118213.db2.gz GIEVQZLSWLELNQ-UHFFFAOYSA-N 0 3 401.511 0.784 50 0 HCAAHN CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CNCCCN2CCOCC2)c1 ZINC000007002165 569198896 /nfs/dbraw/zinc/19/88/96/569198896.db2.gz BWAUXIQJCLASCW-UHFFFAOYSA-N 0 3 418.947 0.841 50 0 HCAAHN Cn1c2ncn(CC(=O)NC[C@@H](c3ccccc3)N3CCCC3)c2c(=O)n(C)c1=O ZINC000007988155 568965624 /nfs/dbraw/zinc/96/56/24/568965624.db2.gz FZXVONXVIPIFGH-INIZCTEOSA-N 0 3 410.478 0.387 50 0 HCAAHN Cn1c2ncn(CC(=O)NC[C@H](c3ccccc3)N3CCCC3)c2c(=O)n(C)c1=O ZINC000007988156 568965640 /nfs/dbraw/zinc/96/56/40/568965640.db2.gz FZXVONXVIPIFGH-MRXNPFEDSA-N 0 3 410.478 0.387 50 0 HCAAHN Cn1c2ncn(CCCC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)c2c(=O)n(C)c1=O ZINC000008278657 568987090 /nfs/dbraw/zinc/98/70/90/568987090.db2.gz MIFGCGIIGYYKCY-QGZVFWFLSA-N 0 3 424.505 0.605 50 0 HCAAHN Cn1c2ncn(CCCC(=O)N[C@H]3CCN(Cc4ccccc4)C3)c2c(=O)n(C)c1=O ZINC000008278664 568987161 /nfs/dbraw/zinc/98/71/61/568987161.db2.gz MIFGCGIIGYYKCY-KRWDZBQOSA-N 0 3 424.505 0.605 50 0 HCAAHN COc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OC ZINC000008469815 557791709 /nfs/dbraw/zinc/79/17/09/557791709.db2.gz PRXXYSMLVWCUTJ-UHFFFAOYSA-N 0 3 400.233 0.951 50 0 HCAAHN Cc1cn2c3c(nc2n1CCN1CCN(c2ccccc2)CC1)n(C)c(=O)n(C)c3=O ZINC000008725042 132332644 /nfs/dbraw/zinc/33/26/44/132332644.db2.gz SIQVZXNXSNELEK-UHFFFAOYSA-N 0 3 421.505 0.817 50 0 HCAAHN C[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12 ZINC000008764455 571114652 /nfs/dbraw/zinc/11/46/52/571114652.db2.gz LYDRKLLRJPSPQV-ZDUSSCGKSA-N 0 3 411.462 0.920 50 0 biogenic HCAAHN COc1ccc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc1OC ZINC000008914422 571150274 /nfs/dbraw/zinc/15/02/74/571150274.db2.gz KZVICSQLCMHBQG-UHFFFAOYSA-N 0 3 413.478 0.820 50 0 HCAAHN COc1cccc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2nc[nH]c23)c1OC ZINC000008915068 571150480 /nfs/dbraw/zinc/15/04/80/571150480.db2.gz RLPFUDBYDGAZND-UHFFFAOYSA-N 0 3 413.478 0.820 50 0 HCAAHN Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCN1CCN(c2ccccc2)CC1 ZINC000009059735 132335264 /nfs/dbraw/zinc/33/52/64/132335264.db2.gz MKESCRVZMANPAZ-UHFFFAOYSA-N 0 3 407.478 0.807 50 0 HCAAHN COC(=O)C1=C(N)Oc2cc(C)n(CCN(C)C)c(=O)c2[C@@]12c1ccccc1NC2=O ZINC000009130543 571227503 /nfs/dbraw/zinc/22/75/03/571227503.db2.gz VNNTWBVNBPPCHK-QFIPXVFZSA-N 0 3 424.457 0.692 50 0 HCAAHN COC(=O)C1=C(N)Oc2cc(C)n(CCN(C)C)c(=O)c2[C@]12c1ccccc1NC2=O ZINC000009130544 571227496 /nfs/dbraw/zinc/22/74/96/571227496.db2.gz VNNTWBVNBPPCHK-JOCHJYFZSA-N 0 3 424.457 0.692 50 0 HCAAHN O=C(CCNC(=O)c1ccc2c(c1)OCO2)N1CCC2(CC1)NCCc1nc[nH]c12 ZINC000009185667 571234896 /nfs/dbraw/zinc/23/48/96/571234896.db2.gz SUVFBIZTFUOPNU-UHFFFAOYSA-N 0 3 411.462 0.922 50 0 HCAAHN COc1cc(OC)cc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2nc[nH]c23)c1 ZINC000009418676 571256565 /nfs/dbraw/zinc/25/65/65/571256565.db2.gz CVPDXYOIVUZDKC-UHFFFAOYSA-N 0 3 413.478 0.820 50 0 HCAAHN COc1ccc(N2C(=O)C[C@@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1F ZINC000009995041 571293929 /nfs/dbraw/zinc/29/39/29/571293929.db2.gz XGQYCZFAQKXCCE-MRXNPFEDSA-N 0 3 421.450 0.946 50 0 HCAAHN Cn1c2nc3n(c2c(=O)n(C)c1=O)CC(c1ccccc1)=NN3CCN1CCCC1 ZINC000010109019 557854931 /nfs/dbraw/zinc/85/49/31/557854931.db2.gz CTWPFIIDRLYVCZ-UHFFFAOYSA-N 0 3 407.478 0.754 50 0 HCAAHN COc1ccc(S(=O)(=O)NCCCN2CCCC2)cc1C(=O)N1CCOCC1 ZINC000010450167 558257655 /nfs/dbraw/zinc/25/76/55/558257655.db2.gz NDPQQOJVLFOZNO-UHFFFAOYSA-N 0 3 411.524 0.932 50 0 HCAAHN COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCN2CCCCC2)cc1OC ZINC000011719660 1081046191 /nfs/dbraw/zinc/04/61/91/1081046191.db2.gz AUTZIRGVHSZGRZ-SFHVURJKSA-N 0 3 418.538 0.996 50 0 HCAAHN COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCN2CCCCC2)cc1OC ZINC000011719671 1081046211 /nfs/dbraw/zinc/04/62/11/1081046211.db2.gz AUTZIRGVHSZGRZ-GOSISDBHSA-N 0 3 418.538 0.996 50 0 HCAAHN O=C(NC[C@H](c1ccncc1)N1CCOCC1)c1cn(CCN2CCCCC2)nn1 ZINC000011753840 558272546 /nfs/dbraw/zinc/27/25/46/558272546.db2.gz IPKRJSZXMBOKGN-HXUWFJFHSA-N 0 3 413.526 0.962 50 0 HCAAHN O=C(NC[C@@H](c1ccncc1)N1CCOCC1)c1cn(CCN2CCCCC2)nn1 ZINC000011753841 558272556 /nfs/dbraw/zinc/27/25/56/558272556.db2.gz IPKRJSZXMBOKGN-FQEVSTJZSA-N 0 3 413.526 0.962 50 0 HCAAHN CCN(CC)[C@@H](C)CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 ZINC000011998447 559270419 /nfs/dbraw/zinc/27/04/19/559270419.db2.gz GISIMHHHZVZTIN-ZDUSSCGKSA-N 0 3 403.526 0.762 50 0 HCAAHN CCN(CC)[C@H](C)CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 ZINC000011998449 559270465 /nfs/dbraw/zinc/27/04/65/559270465.db2.gz GISIMHHHZVZTIN-CYBMUJFWSA-N 0 3 403.526 0.762 50 0 HCAAHN COc1cc(CNCCN2CCNC2=O)ccc1OC[C@@H](O)CN1CCSCC1 ZINC000012193847 558348580 /nfs/dbraw/zinc/34/85/80/558348580.db2.gz GSYONQHJFQRSFF-KRWDZBQOSA-N 0 3 424.567 0.599 50 0 HCAAHN COc1cc(CNCCN2CCNC2=O)ccc1OC[C@H](O)CN1CCSCC1 ZINC000012193855 558348619 /nfs/dbraw/zinc/34/86/19/558348619.db2.gz GSYONQHJFQRSFF-QGZVFWFLSA-N 0 3 424.567 0.599 50 0 HCAAHN CCN1C(=O)C[C@@H](N2CCC(C3CCN([C@@H]4CC(=O)N(CC)C4=O)CC3)CC2)C1=O ZINC000012363517 568509689 /nfs/dbraw/zinc/50/96/89/568509689.db2.gz RFJNZQHCMZZTHQ-QZTJIDSGSA-N 0 3 418.538 0.705 50 0 HCAAHN CN(C)CCSc1nnc2c3c(=O)n(C)c(=O)n(C)c3nc(-c3ccccc3)n12 ZINC000012390178 568693818 /nfs/dbraw/zinc/69/38/18/568693818.db2.gz JQSUJPQGKPSHNL-UHFFFAOYSA-N 0 3 411.491 0.996 50 0 HCAAHN COc1ccc(C(=O)Cn2c(NCCN(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000012442725 568724836 /nfs/dbraw/zinc/72/48/36/568724836.db2.gz DKKDEPCDNGNSTO-UHFFFAOYSA-N 0 3 400.439 0.288 50 0 HCAAHN CCOC(=O)CN(C)Cc1cc(OC)ccc1OC[C@@H](O)CN1CCC(O)CC1 ZINC000012578407 1081145381 /nfs/dbraw/zinc/14/53/81/1081145381.db2.gz AVHVCTVQLIOEIX-SFHVURJKSA-N 0 3 410.511 0.887 50 0 HCAAHN CCOC(=O)CN(C)Cc1cc(OC)ccc1OC[C@H](O)CN1CCC(O)CC1 ZINC000012578414 1081145400 /nfs/dbraw/zinc/14/54/00/1081145400.db2.gz AVHVCTVQLIOEIX-GOSISDBHSA-N 0 3 410.511 0.887 50 0 HCAAHN COc1cc(CNCCN2CCOC2=O)ccc1OC[C@@H](O)CN1CCOCC1 ZINC000012581975 558432905 /nfs/dbraw/zinc/43/29/05/558432905.db2.gz VMXGYAUMICOGDO-KRWDZBQOSA-N 0 3 409.483 0.309 50 0 HCAAHN COc1cc(CNCCN2CCOC2=O)ccc1OC[C@H](O)CN1CCOCC1 ZINC000012581982 558432835 /nfs/dbraw/zinc/43/28/35/558432835.db2.gz VMXGYAUMICOGDO-QGZVFWFLSA-N 0 3 409.483 0.309 50 0 HCAAHN COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCN2CCCCC2)c1OC ZINC000012589345 558435108 /nfs/dbraw/zinc/43/51/08/558435108.db2.gz HAVRQYFOZOWXGB-SFHVURJKSA-N 0 3 418.538 0.996 50 0 HCAAHN COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCCN2CCCCC2)c1OC ZINC000012589352 558435024 /nfs/dbraw/zinc/43/50/24/558435024.db2.gz HAVRQYFOZOWXGB-GOSISDBHSA-N 0 3 418.538 0.996 50 0 HCAAHN O=C(CCn1nnnc1CN1CCOCC1)NCCN1CC[C@@H](c2ccccc2)C1 ZINC000012715379 558454863 /nfs/dbraw/zinc/45/48/63/558454863.db2.gz FIPWIXPNWGTDGS-LJQANCHMSA-N 0 3 413.526 0.501 50 0 HCAAHN O=C(CCn1nnnc1CN1CCOCC1)NCCN1CC[C@H](c2ccccc2)C1 ZINC000012715384 558454870 /nfs/dbraw/zinc/45/48/70/558454870.db2.gz FIPWIXPNWGTDGS-IBGZPJMESA-N 0 3 413.526 0.501 50 0 HCAAHN C[C@@H]1CN(Cc2nnnn2CC(=O)N(CCN(C)C)Cc2ccccc2)C[C@H](C)O1 ZINC000012835127 558477913 /nfs/dbraw/zinc/47/79/13/558477913.db2.gz YQPNDALAFJCEMY-HDICACEKSA-N 0 3 415.542 0.873 50 0 HCAAHN C[C@@H]1CN(Cc2nnnn2CC(=O)N2CCC(N3CCSCC3)CC2)C[C@H](C)O1 ZINC000012836796 558478467 /nfs/dbraw/zinc/47/84/67/558478467.db2.gz JIHDPCPAVDUFSC-IYBDPMFKSA-N 0 3 423.587 0.322 50 0 HCAAHN CCN(CC)CCn1c(N)cc(=O)n(CC(=O)NCCSc2ccccc2)c1=O ZINC000013016734 558503984 /nfs/dbraw/zinc/50/39/84/558503984.db2.gz FOQMDIODQQLZLR-UHFFFAOYSA-N 0 3 419.551 0.843 50 0 HCAAHN COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)NCCN(C)C)C(=O)[C@@H]1C2 ZINC000013728055 558585358 /nfs/dbraw/zinc/58/53/58/558585358.db2.gz ONVOQVFIGFVMGK-INIZCTEOSA-N 0 3 418.494 0.851 50 0 HCAAHN CCN1CCN(c2ccccc2NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1 ZINC000014101084 558620333 /nfs/dbraw/zinc/62/03/33/558620333.db2.gz NAFFOZDKRPCNJM-UHFFFAOYSA-N 0 3 407.496 0.027 50 0 HCAAHN CN1C(=O)[C@H]2CN(Cc3ccc(CN4CCCCC4)s3)CCN2C(=O)[C@@H]1CO ZINC000014541365 558660194 /nfs/dbraw/zinc/66/01/94/558660194.db2.gz FRPGRZSXVDITPW-MSOLQXFVSA-N 0 3 406.552 0.580 50 0 HCAAHN COC[C@@H](C)N1CCC2(CC1)C(=O)N(CC(N)=O)C(=O)N2CCc1ccccc1 ZINC000014542941 568915679 /nfs/dbraw/zinc/91/56/79/568915679.db2.gz YTBLAHRGYBTMHY-MRXNPFEDSA-N 0 3 402.495 0.848 50 0 HCAAHN COC[C@H](C)N1CCC2(CC1)C(=O)N(CC(N)=O)C(=O)N2CCc1ccccc1 ZINC000014542942 568915692 /nfs/dbraw/zinc/91/56/92/568915692.db2.gz YTBLAHRGYBTMHY-INIZCTEOSA-N 0 3 402.495 0.848 50 0 HCAAHN O=C1[C@@H]2C[C@@H](O)CN2C(=O)[C@H]2CN(Cc3ccc(CN4CCCCC4)s3)CCN12 ZINC000014543180 558660870 /nfs/dbraw/zinc/66/08/70/558660870.db2.gz YNVMOQPGBJEEDO-AYOQOUSVSA-N 0 3 418.563 0.722 50 0 HCAAHN COCCN1C(=O)N(CC(=O)OC)C(=O)C12CCN(Cc1cnn(C)c1C)CC2 ZINC000014744509 558668473 /nfs/dbraw/zinc/66/84/73/558668473.db2.gz MKJVBAXUGYDUQC-UHFFFAOYSA-N 0 3 407.471 0.147 50 0 HCAAHN CCn1cc(CN[C@H]2C[C@H]3C(=O)N[C@@H](COCc4ccccc4)C(=O)N3C2)c(C)n1 ZINC000014745066 569271809 /nfs/dbraw/zinc/27/18/09/569271809.db2.gz KQYIGXBPMJJJBJ-UFYCRDLUSA-N 0 3 411.506 0.986 50 0 HCAAHN Cc1c(CN2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCC(C)C)cnn1C ZINC000014745071 558668768 /nfs/dbraw/zinc/66/87/68/558668768.db2.gz WQSZDPAJLSGTOZ-UHFFFAOYSA-N 0 3 404.515 0.859 50 0 HCAAHN COCCN1C(=O)N(CC(=O)OC)C(=O)C12CCN(Cc1cccc(O)c1)CC2 ZINC000014746043 558669079 /nfs/dbraw/zinc/66/90/79/558669079.db2.gz JLXFGMQFOSICHX-UHFFFAOYSA-N 0 3 405.451 0.810 50 0 HCAAHN C[C@H](O)[C@H]1NC(=O)[C@H]2CN(Cc3ccc(CN4CCCCC4)s3)CCN2C1=O ZINC000014748633 558670059 /nfs/dbraw/zinc/67/00/59/558670059.db2.gz WKDLRDSLQZFKMT-BMGDILEWSA-N 0 3 406.552 0.626 50 0 HCAAHN O=C(Nc1ccc2c(c1)CCC2)[C@H]1CNC[C@@H](C(=O)NCCN2CCOCC2)C1 ZINC000014749162 558670233 /nfs/dbraw/zinc/67/02/33/558670233.db2.gz RVSZRBHMKRVEBN-RBUKOAKNSA-N 0 3 400.523 0.788 50 0 HCAAHN C[C@@H](O)[C@@H]1NC(=O)[C@H]2CN(Cc3ccc(CN4CCCCC4)s3)CCN2C1=O ZINC000014749875 558670586 /nfs/dbraw/zinc/67/05/86/558670586.db2.gz WKDLRDSLQZFKMT-OLMNPRSZSA-N 0 3 406.552 0.626 50 0 HCAAHN Cn1nnnc1SCCNCc1cccc(OC[C@@H](O)CN2CCOCC2)c1 ZINC000014948592 558680210 /nfs/dbraw/zinc/68/02/10/558680210.db2.gz UCTWSIKFMNTWDG-INIZCTEOSA-N 0 3 408.528 0.164 50 0 HCAAHN Cn1nnnc1SCCNCc1cccc(OC[C@H](O)CN2CCOCC2)c1 ZINC000014948595 558680244 /nfs/dbraw/zinc/68/02/44/558680244.db2.gz UCTWSIKFMNTWDG-MRXNPFEDSA-N 0 3 408.528 0.164 50 0 HCAAHN COc1ccc(/C=C/CN2CCc3nnc(CNC(=O)[C@@H]4CCC(=O)N4)n3CC2)cc1 ZINC000014979240 558690648 /nfs/dbraw/zinc/69/06/48/558690648.db2.gz ZFOMIAGFOXBMJG-DCKQQPRJSA-N 0 3 424.505 0.753 50 0 HCAAHN COc1ccc(/C=C/CN2CCc3nnc(CNC(=O)[C@H]4CCC(=O)N4)n3CC2)cc1 ZINC000014979244 558690705 /nfs/dbraw/zinc/69/07/05/558690705.db2.gz ZFOMIAGFOXBMJG-ZMUQKWFASA-N 0 3 424.505 0.753 50 0 HCAAHN O=C(c1cn(CCN2CCOCC2)nn1)N1CCCN(C2Cc3ccccc3C2)CC1 ZINC000015066503 558709452 /nfs/dbraw/zinc/70/94/52/558709452.db2.gz DLKMGGSDUBDTBK-UHFFFAOYSA-N 0 3 424.549 0.926 50 0 HCAAHN CN1CCC(N(CCN2CCOCC2)C(=O)Cn2c3ccccc3oc2=O)CC1 ZINC000015736527 568985756 /nfs/dbraw/zinc/98/57/56/568985756.db2.gz YSHDWPCWYKLDPI-UHFFFAOYSA-N 0 3 402.495 0.850 50 0 HCAAHN CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)NCCN(C)C)N2C(C)=O ZINC000015775933 568999290 /nfs/dbraw/zinc/99/92/90/568999290.db2.gz JDHPELHWOGWQJD-GOSISDBHSA-N 0 3 410.540 0.673 50 0 HCAAHN CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)NCCN(C)C)N2C(C)=O ZINC000015775935 568999357 /nfs/dbraw/zinc/99/93/57/568999357.db2.gz JDHPELHWOGWQJD-SFHVURJKSA-N 0 3 410.540 0.673 50 0 HCAAHN Cc1ccccc1S(=O)(=O)N(CCC(=O)N1CCNCC1)CCN1CCCC1 ZINC000015862657 569015951 /nfs/dbraw/zinc/01/59/51/569015951.db2.gz YWTVQHXJZBKYTE-UHFFFAOYSA-N 0 3 408.568 0.903 50 0 HCAAHN CS(=O)(=O)Nc1cc(C(=O)NCCCN2CCCC2=O)ccc1N1CCNCC1 ZINC000015864321 569016413 /nfs/dbraw/zinc/01/64/13/569016413.db2.gz YTDUWWIVDLVLRX-UHFFFAOYSA-N 0 3 423.539 0.210 50 0 HCAAHN COc1cc(CNCCNC(=O)c2nonc2N)ccc1OCC(=O)NC(C)(C)C ZINC000016322871 558786438 /nfs/dbraw/zinc/78/64/38/558786438.db2.gz IKBFCLSPSJXSGF-UHFFFAOYSA-N 0 3 420.470 0.474 50 0 HCAAHN COc1cccc(N2C(=O)C[C@@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)c1 ZINC000018250398 558834805 /nfs/dbraw/zinc/83/48/05/558834805.db2.gz JNYWKULDSJFBBM-QGZVFWFLSA-N 0 3 403.460 0.807 50 0 HCAAHN COc1ccc(N2C(=O)C[C@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000018250419 558834799 /nfs/dbraw/zinc/83/47/99/558834799.db2.gz XWEZPZPCORTCBB-KRWDZBQOSA-N 0 3 403.460 0.807 50 0 HCAAHN CN(C)CCN(Cc1ccccc1)C(=O)CCn1nnnc1CN1CCOCC1 ZINC000019147145 558846778 /nfs/dbraw/zinc/84/67/78/558846778.db2.gz GBUHBIFPNLFHNI-UHFFFAOYSA-N 0 3 401.515 0.486 50 0 HCAAHN NS(=O)(=O)c1ccc(CCN[C@@H]2CC(=O)N(CCc3ccccc3)C2=O)cc1 ZINC000019371168 569124614 /nfs/dbraw/zinc/12/46/14/569124614.db2.gz XWPQYCUHAIUILP-GOSISDBHSA-N 0 3 401.488 0.836 50 0 HCAAHN CCOc1ccc(N2C(=O)C[C@@H](N3CCN(C(=O)CN4CCCC4)CC3)C2=O)cc1 ZINC000019720421 558258993 /nfs/dbraw/zinc/25/89/93/558258993.db2.gz HHJXGTNKRRSRPS-LJQANCHMSA-N 0 3 414.506 0.957 50 0 HCAAHN CCN1CCN(C[C@@H](O)COc2cccc(CNCCN3CCOC3=O)c2)CC1 ZINC000019793025 558283599 /nfs/dbraw/zinc/28/35/99/558283599.db2.gz WDGOHZBGIYLKGH-LJQANCHMSA-N 0 3 406.527 0.606 50 0 HCAAHN CCN1CCN(C[C@H](O)COc2cccc(CNCCN3CCOC3=O)c2)CC1 ZINC000019793027 558283543 /nfs/dbraw/zinc/28/35/43/558283543.db2.gz WDGOHZBGIYLKGH-IBGZPJMESA-N 0 3 406.527 0.606 50 0 HCAAHN Cc1ccccc1OC[C@H](O)Cn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000019833528 558292193 /nfs/dbraw/zinc/29/21/93/558292193.db2.gz WCOKTWDQJJQTMW-CQSZACIVSA-N 0 3 416.482 0.557 50 0 HCAAHN Cc1ccccc1OC[C@@H](O)Cn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000019833530 525310519 /nfs/dbraw/zinc/31/05/19/525310519.db2.gz WCOKTWDQJJQTMW-AWEZNQCLSA-N 0 3 416.482 0.557 50 0 HCAAHN COc1cc(CNCCN2CCOCC2)cc(Br)c1OCC(N)=O ZINC000019872240 558299700 /nfs/dbraw/zinc/29/97/00/558299700.db2.gz IVUUKSZHCYUJAD-UHFFFAOYSA-N 0 3 402.289 0.744 50 0 HCAAHN CN1CCN(CCCNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1 ZINC000020130765 568589685 /nfs/dbraw/zinc/58/96/85/568589685.db2.gz YMADYMPOCXTUFR-UHFFFAOYSA-N 0 3 413.522 0.262 50 0 HCAAHN O=S(=O)(c1ccccc1)N1C[C@H](O)[C@@H](N2CCC(CN3CCOCC3)CC2)C1 ZINC000020204252 558346608 /nfs/dbraw/zinc/34/66/08/558346608.db2.gz DHMAZCBLYSAAEU-PMACEKPBSA-N 0 3 409.552 0.465 50 0 HCAAHN Cc1cccn2c(CNCCN3CCC[C@@H](O)C3)c(C(=O)N3CCOCC3)nc12 ZINC000020212349 558347682 /nfs/dbraw/zinc/34/76/82/558347682.db2.gz WZJFXWNYJNKPCH-QGZVFWFLSA-N 0 3 401.511 0.661 50 0 HCAAHN Cc1cccn2c(CNCCN3CCC[C@H](O)C3)c(C(=O)N3CCOCC3)nc12 ZINC000020212354 558347687 /nfs/dbraw/zinc/34/76/87/558347687.db2.gz WZJFXWNYJNKPCH-KRWDZBQOSA-N 0 3 401.511 0.661 50 0 HCAAHN CCN(CC)CCNC(=O)C(=O)N[C@@H](C)[C@H](c1cccs1)N1CCN(C)CC1 ZINC000020287622 568597280 /nfs/dbraw/zinc/59/72/80/568597280.db2.gz ASRPZZKACNGPCE-FUHWJXTLSA-N 0 3 409.600 0.999 50 0 HCAAHN CCN(CC)CCNC(=O)C(=O)N[C@H](C)[C@H](c1cccs1)N1CCN(C)CC1 ZINC000020287623 568597133 /nfs/dbraw/zinc/59/71/33/568597133.db2.gz ASRPZZKACNGPCE-SJLPKXTDSA-N 0 3 409.600 0.999 50 0 HCAAHN CCN(CC)CCNC(=O)C(=O)N[C@@H](C)[C@@H](c1cccs1)N1CCN(C)CC1 ZINC000020287625 568597202 /nfs/dbraw/zinc/59/72/02/568597202.db2.gz ASRPZZKACNGPCE-WMZOPIPTSA-N 0 3 409.600 0.999 50 0 HCAAHN CCN(CC)CCNC(=O)C(=O)N[C@H](C)[C@@H](c1cccs1)N1CCN(C)CC1 ZINC000020287628 568597121 /nfs/dbraw/zinc/59/71/21/568597121.db2.gz ASRPZZKACNGPCE-AEFFLSMTSA-N 0 3 409.600 0.999 50 0 HCAAHN O=C(CCn1nnnc1CN1CCOCC1)N[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000020449428 558364570 /nfs/dbraw/zinc/36/45/70/558364570.db2.gz UTYKYJXCCAEHEY-LJQANCHMSA-N 0 3 413.526 0.676 50 0 HCAAHN O=C(CCn1nnnc1CN1CCOCC1)N[C@H]1CCCN(Cc2ccccc2)C1 ZINC000020449432 558364626 /nfs/dbraw/zinc/36/46/26/558364626.db2.gz UTYKYJXCCAEHEY-IBGZPJMESA-N 0 3 413.526 0.676 50 0 HCAAHN Cc1cccc(OC[C@H](O)Cn2c(NCCN(C)C)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000020478907 558374729 /nfs/dbraw/zinc/37/47/29/558374729.db2.gz IEMAVUCQEZCWDB-CQSZACIVSA-N 0 3 416.482 0.557 50 0 HCAAHN Cc1cccc(OC[C@@H](O)Cn2c(NCCN(C)C)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000020478911 558374685 /nfs/dbraw/zinc/37/46/85/558374685.db2.gz IEMAVUCQEZCWDB-AWEZNQCLSA-N 0 3 416.482 0.557 50 0 HCAAHN CN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1 ZINC000020489657 558377461 /nfs/dbraw/zinc/37/74/61/558377461.db2.gz IQXHEWFNQPACGG-UHFFFAOYSA-N 0 3 422.595 0.982 50 0 HCAAHN Cc1ccc(OC[C@H](O)Cn2c(NCCN(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000020503113 558381049 /nfs/dbraw/zinc/38/10/49/558381049.db2.gz VSHQLYWAGIJFHA-CQSZACIVSA-N 0 3 416.482 0.557 50 0 HCAAHN Cc1ccc(OC[C@@H](O)Cn2c(NCCN(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000020503115 558380983 /nfs/dbraw/zinc/38/09/83/558380983.db2.gz VSHQLYWAGIJFHA-AWEZNQCLSA-N 0 3 416.482 0.557 50 0 HCAAHN CCN1CCN(CCCNC(=O)C2=C(C)C(=O)OC23CCN(C(C)=O)CC3)CC1 ZINC000020531857 568627628 /nfs/dbraw/zinc/62/76/28/568627628.db2.gz PRVJGGWISNMAHU-UHFFFAOYSA-N 0 3 406.527 0.385 50 0 biogenic HCAAHN CCCN1CCN(CCCNC(=O)C2=C(C)C(=O)OC23CCN(C(C)=O)CC3)CC1 ZINC000020531867 568627589 /nfs/dbraw/zinc/62/75/89/568627589.db2.gz KZLGKEHPCVYGAG-UHFFFAOYSA-N 0 3 420.554 0.775 50 0 biogenic HCAAHN CCN(CC)C(=O)Cn1cc(C(=O)N2CCC([C@@H](C)N3CCOCC3)CC2)nn1 ZINC000020598966 520501990 /nfs/dbraw/zinc/50/19/90/520501990.db2.gz SXFXBRFUZNXYHJ-MRXNPFEDSA-N 0 3 406.531 0.719 50 0 HCAAHN CCN(CC)C(=O)Cn1cc(C(=O)N2CCC([C@H](C)N3CCOCC3)CC2)nn1 ZINC000020598967 520501961 /nfs/dbraw/zinc/50/19/61/520501961.db2.gz SXFXBRFUZNXYHJ-INIZCTEOSA-N 0 3 406.531 0.719 50 0 HCAAHN O=C(c1nc2ccccn2c1CNCCN1CCCC[C@H]1CO)N1CCOCC1 ZINC000020600833 526918020 /nfs/dbraw/zinc/91/80/20/526918020.db2.gz VMICWRCEAUFJIL-KRWDZBQOSA-N 0 3 401.511 0.743 50 0 HCAAHN O=C(c1nc2ccccn2c1CNCCN1CCCC[C@@H]1CO)N1CCOCC1 ZINC000020600834 526918398 /nfs/dbraw/zinc/91/83/98/526918398.db2.gz VMICWRCEAUFJIL-QGZVFWFLSA-N 0 3 401.511 0.743 50 0 HCAAHN Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCN1CCN(Cc2ccccc2)CC1 ZINC000020675577 558399713 /nfs/dbraw/zinc/39/97/13/558399713.db2.gz MSHOGXIBGLMZDO-UHFFFAOYSA-N 0 3 421.505 0.802 50 0 HCAAHN Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCN1CCN(CCC(C)C)CC1 ZINC000020676470 558400097 /nfs/dbraw/zinc/40/00/97/558400097.db2.gz CMMIVPOXRUFKJP-UHFFFAOYSA-N 0 3 401.515 0.648 50 0 HCAAHN CS(=O)(=O)N1CCC[C@@H](C(=O)NCCCN2CCN(Cc3ccccc3)CC2)C1 ZINC000020687587 568640317 /nfs/dbraw/zinc/64/03/17/568640317.db2.gz LBYGXTSOHBSCPK-HXUWFJFHSA-N 0 3 422.595 0.982 50 0 HCAAHN CS(=O)(=O)N1CCC[C@H](C(=O)NCCCN2CCN(Cc3ccccc3)CC2)C1 ZINC000020687593 568640327 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