smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1OCCNC(=O)Cn1c(C)nc2cc(OC)c(OC)cc2c1=O ZINC000218190660 557181103 /nfs/dbraw/zinc/18/11/03/557181103.db2.gz CQSUZKLVGBHAHH-UHFFFAOYSA-N 0 0 427.457 1.926 50 70 IDIARN COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1nc(-c2ccc(F)cc2OC)ccc1=O ZINC000218208095 557182203 /nfs/dbraw/zinc/18/22/03/557182203.db2.gz QYNUQKSXYNMSAA-IBGZPJMESA-N 0 0 439.443 1.959 50 70 IDIARN COc1cc2c(cc1OC)CN(Cc1cc(=O)c(O)c(CN3CCN(C)CC3)o1)CC2 ZINC000217609567 569450075 /nfs/dbraw/zinc/45/00/75/569450075.db2.gz GOVOJKNDFNXJOS-UHFFFAOYSA-N 0 0 429.517 1.668 50 70 biogenic IDIARN COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N[C@H](CO)CCSC)C2=O)cc1OC ZINC000217748927 569452540 /nfs/dbraw/zinc/45/25/40/569452540.db2.gz AAZIOVLUOKHVBB-GJZGRUSLSA-N 0 0 439.534 1.135 50 70 biogenic IDIARN Cc1noc(C)c1CN1CCN(C(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)CC1 ZINC000217757497 569452769 /nfs/dbraw/zinc/45/27/69/569452769.db2.gz BTUFVFHFKMUKRI-IBGZPJMESA-N 0 0 425.489 1.467 50 70 biogenic IDIARN O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N[C@H](CO)Cc1ccccc1 ZINC000217763355 569452942 /nfs/dbraw/zinc/45/29/42/569452942.db2.gz ZBPMHAWLHCGERF-ROUUACIJSA-N 0 0 439.468 1.336 50 70 biogenic IDIARN O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@H](Cc2nc(-c3cnccn3)no2)C1 ZINC000217851127 569453997 /nfs/dbraw/zinc/45/39/97/569453997.db2.gz HAWDXCPMKPSBOK-CQSZACIVSA-N 0 0 443.485 1.941 50 70 IDIARN COC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](Cc3nc(-c4cnccn4)no3)C2)cc1 ZINC000217853702 569454215 /nfs/dbraw/zinc/45/42/15/569454215.db2.gz XWWMQEXEDPDKRT-AWEZNQCLSA-N 0 0 443.485 1.957 50 70 IDIARN CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@@H]1NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000218067998 569456222 /nfs/dbraw/zinc/45/62/22/569456222.db2.gz CKFABBJJJGIYGR-OALUTQOASA-N 0 0 436.468 1.210 50 70 biogenic IDIARN Cc1cc(C)n(C[C@H]2CCCO2)c(=O)c1C(=O)N1CCn2c(nnc2C(F)(F)F)C1 ZINC000218612940 569458777 /nfs/dbraw/zinc/45/87/77/569458777.db2.gz XBFKUWPYXGMVDZ-CYBMUJFWSA-N 0 0 425.411 1.910 50 70 IDIARN CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC[C@@H](C(=O)N4CCCC4)C3)C2=O)cc1 ZINC000217671087 557172867 /nfs/dbraw/zinc/17/28/67/557172867.db2.gz OMSNNICLCCDJLB-MJGOQNOKSA-N 0 0 427.501 1.830 50 70 IDIARN COc1ccc(CN2CCN(C(=O)CNc3nc(C)cc(C)n3)CC2)c(OC)c1OC ZINC000218473477 557201687 /nfs/dbraw/zinc/20/16/87/557201687.db2.gz LJAGRQVHDBHNGS-UHFFFAOYSA-N 0 0 429.521 1.876 50 70 IDIARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C(=O)Nc1n[nH]c(Cc2ccc(F)cc2)n1 ZINC000218512290 557204187 /nfs/dbraw/zinc/20/41/87/557204187.db2.gz WGHAIKMWTZIKLF-OAHLLOKOSA-N 0 0 432.481 1.960 50 70 IDIARN O=C(CNS(=O)(=O)c1cccc(F)c1)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1 ZINC000217658384 569451179 /nfs/dbraw/zinc/45/11/79/569451179.db2.gz VEJJPFYGHQJENS-KRWDZBQOSA-N 0 0 429.477 1.836 50 70 IDIARN CCOc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)c3nccn3C)CC2)cc1F ZINC000217697988 569451890 /nfs/dbraw/zinc/45/18/90/569451890.db2.gz BFOYBOWHHOMIAT-UHFFFAOYSA-N 0 0 431.511 1.585 50 70 IDIARN COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N[C@H](CO)Cc3ccccc3)C2=O)cc1 ZINC000217762680 569452899 /nfs/dbraw/zinc/45/28/99/569452899.db2.gz WTCJKKKDUOSBGS-ICSRJNTNSA-N 0 0 425.485 1.268 50 70 biogenic IDIARN Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CC[C@H](Oc3cc(C)n(C)c(=O)c3)C2)c1 ZINC000217771824 569453028 /nfs/dbraw/zinc/45/30/28/569453028.db2.gz LLLUVDMNEWYWQK-KRWDZBQOSA-N 0 0 433.530 1.269 50 70 IDIARN COC(=O)C[C@@H](c1cc2c(c(OC)c1)OCO2)c1oc(CN2CCOCC2)cc(=O)c1O ZINC000217783626 569453224 /nfs/dbraw/zinc/45/32/24/569453224.db2.gz CCRSNTXXEVXXNR-HNNXBMFYSA-N 0 0 447.440 1.610 50 70 biogenic IDIARN COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N[C@H](CO)Cc3ccccc3)C2=O)cc1 ZINC000217909268 569454780 /nfs/dbraw/zinc/45/47/80/569454780.db2.gz FVYFBZKNEKQMLO-FPOVZHCZSA-N 0 0 439.512 1.658 50 70 biogenic IDIARN CCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1F ZINC000217971971 569455510 /nfs/dbraw/zinc/45/55/10/569455510.db2.gz DUNWZFAYYDEVKT-UHFFFAOYSA-N 0 0 446.526 1.043 50 70 IDIARN CS(=O)(=O)Nc1cccc2c1ccn2CC(=O)N1CCN(CCc2ccccn2)CC1 ZINC000218286221 557187751 /nfs/dbraw/zinc/18/77/51/557187751.db2.gz MBCWDNLIXXPHGE-UHFFFAOYSA-N 0 0 441.557 1.795 50 70 IDIARN COC(=O)CC1CCN(C(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3OC)C2=O)CC1 ZINC000218421995 557198564 /nfs/dbraw/zinc/19/85/64/557198564.db2.gz IOBBICLMLRCGPL-KRWDZBQOSA-N 0 0 431.489 1.698 50 70 IDIARN Cc1cc(C)n(C[C@@H]2CCCO2)c(=O)c1C(=O)NCCn1c2ccccc2[nH]c(=O)c1=O ZINC000218458675 557200888 /nfs/dbraw/zinc/20/08/88/557200888.db2.gz FJNPJSHQRATPME-INIZCTEOSA-N 0 0 438.484 1.490 50 70 IDIARN O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1Cc2cnc(N3CCOCC3)nc2C1 ZINC000217616690 569450195 /nfs/dbraw/zinc/45/01/95/569450195.db2.gz TYOSNQPQGAMSNO-UHFFFAOYSA-N 0 0 430.408 1.916 50 70 IDIARN COCCNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]21 ZINC000217737286 569452453 /nfs/dbraw/zinc/45/24/53/569452453.db2.gz OPYCROPQFMLJMI-NRFANRHFSA-N 0 0 439.468 1.971 50 70 biogenic IDIARN COC(=O)CNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]21 ZINC000217776578 569453053 /nfs/dbraw/zinc/45/30/53/569453053.db2.gz OBLKYGRJRUAPNI-HXUWFJFHSA-N 0 0 439.424 1.108 50 70 biogenic IDIARN CC1(C)C[C@H](n2[nH]c(=O)c3c2NC(=O)CS[C@@H]3c2cccc(OCC(N)=O)c2)CCO1 ZINC000218129967 569456422 /nfs/dbraw/zinc/45/64/22/569456422.db2.gz LOKQZUBXVBRMSH-FZKQIMNGSA-N 0 0 446.529 1.945 50 70 IDIARN COc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2cc(-n3cncn3)ncn2)CC1 ZINC000218680510 569459373 /nfs/dbraw/zinc/45/93/73/569459373.db2.gz PBDGMVONPPPWBW-UHFFFAOYSA-N 0 0 435.897 1.230 50 70 IDIARN COc1cccc(N2CCN(C(=O)COc3coc(CN4CCOCC4)cc3=O)CC2)c1 ZINC000218301714 557191069 /nfs/dbraw/zinc/19/10/69/557191069.db2.gz DBFKPBXBWNHXBE-UHFFFAOYSA-N 0 0 443.500 1.208 50 70 IDIARN O=C(C[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)NCCc1nnc2ccccn21 ZINC000218324974 557193037 /nfs/dbraw/zinc/19/30/37/557193037.db2.gz REKMUXOUDWXFGN-HNNXBMFYSA-N 0 0 426.864 1.552 50 70 IDIARN COc1ccc2c(c1OC)C(=O)N1[C@H](C(=O)NCCN3CCOCC3)C(C)(C)S[C@@H]21 ZINC000218479060 557202008 /nfs/dbraw/zinc/20/20/08/557202008.db2.gz PNOXMCHGFLPXNR-XLIONFOSSA-N 0 0 435.546 1.501 50 70 IDIARN COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@@H]1C(=O)NCCN1CCOCC1 ZINC000218478828 557202035 /nfs/dbraw/zinc/20/20/35/557202035.db2.gz PNOXMCHGFLPXNR-FXAWDEMLSA-N 0 0 435.546 1.501 50 70 IDIARN Cc1cc(C)n(C[C@H]2CCCO2)c(=O)c1C(=O)N1CCN(S(=O)(=O)C(C)C)CC1 ZINC000218598987 557209259 /nfs/dbraw/zinc/20/92/59/557209259.db2.gz MSHCWKINKAWRCU-QGZVFWFLSA-N 0 0 425.551 1.140 50 70 IDIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)N3CCOCC3)[C@H]21 ZINC000217624696 569450362 /nfs/dbraw/zinc/45/03/62/569450362.db2.gz HORSARXHXRHROU-NRFANRHFSA-N 0 0 437.452 1.677 50 70 biogenic IDIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)N3CCOCC3)[C@@H]21 ZINC000217624782 569450364 /nfs/dbraw/zinc/45/03/64/569450364.db2.gz HORSARXHXRHROU-OAQYLSRUSA-N 0 0 437.452 1.677 50 70 biogenic IDIARN COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)c3nccn3C)CC2)cc1Cl ZINC000217698089 569451891 /nfs/dbraw/zinc/45/18/91/569451891.db2.gz DGGLUDCKOWZGOJ-UHFFFAOYSA-N 0 0 433.939 1.709 50 70 IDIARN COc1ccc(CN2C(=O)N[C@@H](CCC(=O)NCCc3ccc(O)cc3)C2=O)cc1OC ZINC000217726712 569452305 /nfs/dbraw/zinc/45/23/05/569452305.db2.gz FOJPZKXDDVRLFV-SFHVURJKSA-N 0 0 441.484 1.969 50 70 biogenic IDIARN Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CC[C@@H](Oc3cc(C)n(C)c(=O)c3)C2)c1 ZINC000217771899 569453048 /nfs/dbraw/zinc/45/30/48/569453048.db2.gz LLLUVDMNEWYWQK-QGZVFWFLSA-N 0 0 433.530 1.269 50 70 IDIARN COc1ccc(CN2C(=O)N[C@@H](CC(=O)N[C@H](CO)Cc3ccccc3)C2=O)cc1OC ZINC000217880710 569454463 /nfs/dbraw/zinc/45/44/63/569454463.db2.gz XUAMKDUZLHZIBX-ROUUACIJSA-N 0 0 441.484 1.234 50 70 biogenic IDIARN COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1oc(CN2CCOCC2)cc(=O)c1O ZINC000217925705 569454983 /nfs/dbraw/zinc/45/49/83/569454983.db2.gz BCOFNONTTODPIQ-MRXNPFEDSA-N 0 0 433.457 1.890 50 70 biogenic IDIARN COc1ccc(Cc2nc(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)n[nH]2)cc1 ZINC000217806321 557174277 /nfs/dbraw/zinc/17/42/77/557174277.db2.gz SBTBFSBIEXZWNX-KRWDZBQOSA-N 0 0 434.456 1.874 50 70 biogenic IDIARN COC(=O)CC1CCN(C(=O)CC[C@@H]2NC(=O)N(Cc3ccc(OC)cc3)C2=O)CC1 ZINC000218305481 557191584 /nfs/dbraw/zinc/19/15/84/557191584.db2.gz QJSICWRQTOTQIM-SFHVURJKSA-N 0 0 431.489 1.698 50 70 IDIARN COC(=O)C[C@H](c1ccc2nccnc2c1)c1oc(CN2CCOCC2)cc(=O)c1O ZINC000218348815 557194149 /nfs/dbraw/zinc/19/41/49/557194149.db2.gz HOXLJGUPTCYCIC-MRXNPFEDSA-N 0 0 425.441 1.816 50 70 IDIARN O=S(=O)(c1ccc(Br)s1)N1Cc2cnc(N3CCOCC3)nc2C1 ZINC000217616828 569450196 /nfs/dbraw/zinc/45/01/96/569450196.db2.gz OAVWTEVUFRGZBC-UHFFFAOYSA-N 0 0 431.337 1.842 50 70 IDIARN COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCOCC2)cc(=O)c1O ZINC000217639291 569450710 /nfs/dbraw/zinc/45/07/10/569450710.db2.gz ODASSJKRCUSMID-KRWDZBQOSA-N 0 0 433.457 1.374 50 70 biogenic IDIARN COc1ccc(CN2C(=O)N[C@@H](CC(=O)NCCc3ccc(O)cc3)C2=O)cc1OC ZINC000217797135 569453364 /nfs/dbraw/zinc/45/33/64/569453364.db2.gz JPJYWGBSVNGDLW-KRWDZBQOSA-N 0 0 427.457 1.579 50 70 biogenic IDIARN Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3cc(-c4ccc(F)cc4)nn3C)CC2)cn1 ZINC000217969074 569455424 /nfs/dbraw/zinc/45/54/24/569455424.db2.gz QXWAKRPFJISTRK-UHFFFAOYSA-N 0 0 446.508 1.497 50 70 IDIARN Cc1cc(C)n(C[C@@H]2CCCO2)c(=O)c1C(=O)N1CCn2c(nnc2C(F)(F)F)C1 ZINC000218612858 569458774 /nfs/dbraw/zinc/45/87/74/569458774.db2.gz XBFKUWPYXGMVDZ-ZDUSSCGKSA-N 0 0 425.411 1.910 50 70 IDIARN O=C(CC[C@@H]1NC(=O)N(Cc2ccco2)C1=O)N1CCN(CCc2ccccn2)CC1 ZINC000218121835 557177171 /nfs/dbraw/zinc/17/71/71/557177171.db2.gz VYNJZYRRWMAPRM-IBGZPJMESA-N 0 0 425.489 1.262 50 70 IDIARN COc1ccc(NC(=O)C[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1-n1cnnn1 ZINC000218355610 557194974 /nfs/dbraw/zinc/19/49/74/557194974.db2.gz CMFAFHPSDQYMNW-INIZCTEOSA-N 0 0 425.401 1.928 50 70 IDIARN COc1ccc(CCC(=O)NC2C[C@H]3CC[C@@H](C2)N3S(C)(=O)=O)c(OC)c1OC ZINC000217680420 569451572 /nfs/dbraw/zinc/45/15/72/569451572.db2.gz HRFFRQUMRKXURD-MQVJKMGUSA-N 0 0 426.535 1.716 50 70 IDIARN CCOc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)c3nccn3C)CC2)cc1C ZINC000217697872 569451873 /nfs/dbraw/zinc/45/18/73/569451873.db2.gz WFJVINVCFBIWIM-UHFFFAOYSA-N 0 0 427.548 1.754 50 70 IDIARN O=C1[C@@H]2CC=CC[C@H]2C(=O)N1C1CN(S(=O)(=O)c2ccc(Br)cc2)C1 ZINC000217741840 569452481 /nfs/dbraw/zinc/45/24/81/569452481.db2.gz MTIDYYFHENOOER-HUUCEWRRSA-N 0 0 425.304 1.773 50 70 IDIARN COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N[C@H](CO)Cc3ccccc3)C2=O)cc1 ZINC000217778226 569453042 /nfs/dbraw/zinc/45/30/42/569453042.db2.gz QEQVSDCKIMZPHV-ICSRJNTNSA-N 0 0 425.485 1.616 50 70 biogenic IDIARN CC[C@@H](C)[C@@H](CO)NC(=O)CC[C@@H]1NC(=O)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000217912624 569454929 /nfs/dbraw/zinc/45/49/29/569454929.db2.gz HXIRDDSEBDDGHL-HYVNUMGLSA-N 0 0 435.521 1.470 50 70 biogenic IDIARN COC(=O)C[C@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1c(O)c(C(=O)OC)c[nH]c1=O ZINC000217948696 569455093 /nfs/dbraw/zinc/45/50/93/569455093.db2.gz LWSXIKMFZVIJPR-GFCCVEGCSA-N 0 0 449.412 1.505 50 70 biogenic IDIARN COC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn4c3CCCC4)CC2)cc1 ZINC000217978654 569455535 /nfs/dbraw/zinc/45/55/35/569455535.db2.gz KKEHDDPZFIWPMW-UHFFFAOYSA-N 0 0 447.517 1.544 50 70 IDIARN COC(=O)C[C@@H](c1ccc2nccnc2c1)c1oc(CN2CCOCC2)cc(=O)c1O ZINC000218348886 557194264 /nfs/dbraw/zinc/19/42/64/557194264.db2.gz HOXLJGUPTCYCIC-INIZCTEOSA-N 0 0 425.441 1.816 50 70 IDIARN COc1ccc(NC(=O)C[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc1-n1cnnn1 ZINC000218355695 557195024 /nfs/dbraw/zinc/19/50/24/557195024.db2.gz CMFAFHPSDQYMNW-MRXNPFEDSA-N 0 0 425.401 1.928 50 70 IDIARN Cc1cc(C)n(C[C@H]2CCCO2)c(=O)c1C(=O)NCCn1c2ccccc2[nH]c(=O)c1=O ZINC000218458750 557200862 /nfs/dbraw/zinc/20/08/62/557200862.db2.gz FJNPJSHQRATPME-MRXNPFEDSA-N 0 0 438.484 1.490 50 70 IDIARN COCCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]21 ZINC000217691716 569451747 /nfs/dbraw/zinc/45/17/47/569451747.db2.gz ZXJTUGFXZVQMAB-HXUWFJFHSA-N 0 0 425.441 1.581 50 70 biogenic IDIARN CC1(C)C[C@@H](n2[nH]c(=O)c3c2NC(=O)CS[C@@H]3c2cccc(OCC(N)=O)c2)CCO1 ZINC000218130142 569456434 /nfs/dbraw/zinc/45/64/34/569456434.db2.gz LOKQZUBXVBRMSH-SCLBCKFNSA-N 0 0 446.529 1.945 50 70 IDIARN COc1ccccc1CCN1C[C@H](C(=O)N2CCn3c(nnc3C(F)(F)F)C2)CC1=O ZINC000218172280 557180714 /nfs/dbraw/zinc/18/07/14/557180714.db2.gz IPAOSYUWRCAYGO-CQSZACIVSA-N 0 0 437.422 1.739 50 70 IDIARN Cc1cc(C)n(C[C@@H]2CCCO2)c(=O)c1C(=O)N1CCN(S(=O)(=O)C(C)C)CC1 ZINC000218598917 557209248 /nfs/dbraw/zinc/20/92/48/557209248.db2.gz MSHCWKINKAWRCU-KRWDZBQOSA-N 0 0 425.551 1.140 50 70 IDIARN COc1cccc(-c2cc(C(=O)N3CCN(c4cc(-n5cncn5)ncn4)CC3)n(C)n2)c1 ZINC000218639928 568762156 /nfs/dbraw/zinc/76/21/56/568762156.db2.gz SDDNDIGWGZTTRA-UHFFFAOYSA-N 0 0 445.487 1.429 50 70 IDIARN COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1oc(CN2CCOCC2)cc(=O)c1O ZINC000217620549 569450247 /nfs/dbraw/zinc/45/02/47/569450247.db2.gz ACMPUGFAQBMYFY-INIZCTEOSA-N 0 0 431.441 1.644 50 70 biogenic IDIARN COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1oc(CN2CCOCC2)cc(=O)c1O ZINC000217721576 569452126 /nfs/dbraw/zinc/45/21/26/569452126.db2.gz WDETXBXYYFYGQN-OAHLLOKOSA-N 0 0 449.456 1.595 50 70 biogenic IDIARN COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1oc(CN2CCOCC2)cc(=O)c1O ZINC000217925786 569454974 /nfs/dbraw/zinc/45/49/74/569454974.db2.gz BCOFNONTTODPIQ-INIZCTEOSA-N 0 0 433.457 1.890 50 70 biogenic IDIARN COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N[C@@H](C)c3nnc4ccccn43)C2=O)cc1 ZINC000218321954 557192891 /nfs/dbraw/zinc/19/28/91/557192891.db2.gz ILRDIIGDCWALPJ-YOEHRIQHSA-N 0 0 436.472 1.816 50 70 IDIARN COc1cc(N2C[C@@H](C(=O)N[C@H](CO)Cc3ccccc3)CC2=O)cc(OC)c1OC ZINC000218420124 557198378 /nfs/dbraw/zinc/19/83/78/557198378.db2.gz CITVVMPDFVMORJ-IRXDYDNUSA-N 0 0 428.485 1.785 50 70 IDIARN O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1Cc2cnc(N3CCOCC3)nc2C1 ZINC000217614620 569450234 /nfs/dbraw/zinc/45/02/34/569450234.db2.gz IWHDDCOZIAWPKX-UHFFFAOYSA-N 0 0 443.529 1.254 50 70 IDIARN COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1oc(CN2CCOCC2)cc(=O)c1O ZINC000217620463 569450252 /nfs/dbraw/zinc/45/02/52/569450252.db2.gz ACMPUGFAQBMYFY-MRXNPFEDSA-N 0 0 431.441 1.644 50 70 biogenic IDIARN COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1oc(CN2CCOCC2)cc(=O)c1O ZINC000217721669 569452142 /nfs/dbraw/zinc/45/21/42/569452142.db2.gz WDETXBXYYFYGQN-HNNXBMFYSA-N 0 0 449.456 1.595 50 70 biogenic IDIARN COC(=O)CNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]21 ZINC000217776669 569453055 /nfs/dbraw/zinc/45/30/55/569453055.db2.gz OBLKYGRJRUAPNI-FQEVSTJZSA-N 0 0 439.424 1.108 50 70 biogenic IDIARN COC(=O)C[C@H](c1cc2c(c(OC)c1)OCO2)c1oc(CN2CCOCC2)cc(=O)c1O ZINC000217783552 569453201 /nfs/dbraw/zinc/45/32/01/569453201.db2.gz CCRSNTXXEVXXNR-OAHLLOKOSA-N 0 0 447.440 1.610 50 70 biogenic IDIARN O=C(C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@H](CO)Cc1ccccc1 ZINC000217825599 569453774 /nfs/dbraw/zinc/45/37/74/569453774.db2.gz HVYRLYZWJHFKQE-RXVVDRJESA-N 0 0 434.496 1.741 50 70 biogenic IDIARN COc1cccc2cc(C(=O)N3CCCN(S(=O)(=O)c4cnn(C)c4)CC3)c(=O)oc21 ZINC000217968611 569455414 /nfs/dbraw/zinc/45/54/14/569455414.db2.gz MFODKJGBHNBYQU-UHFFFAOYSA-N 0 0 446.485 1.072 50 70 IDIARN Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3cc(Br)cs3)CC2)cn1 ZINC000217969718 569455456 /nfs/dbraw/zinc/45/54/56/569455456.db2.gz FBERAICONIMJRR-UHFFFAOYSA-N 0 0 433.353 1.781 50 70 IDIARN C[C@H](NC(=O)C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)c1nnc2ccccn21 ZINC000218132845 557177579 /nfs/dbraw/zinc/17/75/79/557177579.db2.gz OSVCGJSKDXLDSO-KSSFIOAISA-N 0 0 445.483 1.941 50 70 IDIARN O=C(CNS(=O)(=O)c1cccc(F)c1)N1CC[C@@H](n2cc(-c3ccccc3)nn2)C1 ZINC000217658315 569451180 /nfs/dbraw/zinc/45/11/80/569451180.db2.gz VEJJPFYGHQJENS-QGZVFWFLSA-N 0 0 429.477 1.836 50 70 IDIARN COCCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]21 ZINC000217691794 569451917 /nfs/dbraw/zinc/45/19/17/569451917.db2.gz ZXJTUGFXZVQMAB-FQEVSTJZSA-N 0 0 425.441 1.581 50 70 biogenic IDIARN COC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](Cc3nc(-c4cnccn4)no3)C2)cc1 ZINC000217853613 569454205 /nfs/dbraw/zinc/45/42/05/569454205.db2.gz XWWMQEXEDPDKRT-CQSZACIVSA-N 0 0 443.485 1.957 50 70 IDIARN COC(=O)C[C@@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1c(O)c(C(=O)OC)c[nH]c1=O ZINC000217948779 569455152 /nfs/dbraw/zinc/45/51/52/569455152.db2.gz LWSXIKMFZVIJPR-LBPRGKRZSA-N 0 0 449.412 1.505 50 70 biogenic IDIARN COC(=O)C[C@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCOCC2)cc(=O)c1O ZINC000217639208 569450699 /nfs/dbraw/zinc/45/06/99/569450699.db2.gz ODASSJKRCUSMID-QGZVFWFLSA-N 0 0 433.457 1.374 50 70 biogenic IDIARN O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1C1CN(S(=O)(=O)c2ccc(Br)cc2)C1 ZINC000217741674 569452471 /nfs/dbraw/zinc/45/24/71/569452471.db2.gz MTIDYYFHENOOER-GASCZTMLSA-N 0 0 425.304 1.773 50 70 IDIARN O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@@H](Cc2nc(-c3cnccn3)no2)C1 ZINC000217851187 569454033 /nfs/dbraw/zinc/45/40/33/569454033.db2.gz HAWDXCPMKPSBOK-AWEZNQCLSA-N 0 0 443.485 1.941 50 70 IDIARN COCCCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]21 ZINC000217919517 569454941 /nfs/dbraw/zinc/45/49/41/569454941.db2.gz HSIFAAFBDQGWIP-OAQYLSRUSA-N 0 0 439.468 1.971 50 70 biogenic IDIARN Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)cn1 ZINC000217969501 569455418 /nfs/dbraw/zinc/45/54/18/569455418.db2.gz AZFYLQYVOLOWFD-UHFFFAOYSA-N 0 0 432.424 1.856 50 70 IDIARN O=C(C[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)NCCCc1nnc2ccccn21 ZINC000218198348 557181443 /nfs/dbraw/zinc/18/14/43/557181443.db2.gz DNBQCGAKJULEFF-INIZCTEOSA-N 0 0 440.891 1.942 50 70 IDIARN CS(=O)(=O)Nc1cccc2c1ccn2CC(=O)N1CCN(CCc2ccncc2)CC1 ZINC000218228411 557183453 /nfs/dbraw/zinc/18/34/53/557183453.db2.gz TXQOHBJWUNAZJK-UHFFFAOYSA-N 0 0 441.557 1.795 50 70 IDIARN COCCNC(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]21 ZINC000217737202 569452425 /nfs/dbraw/zinc/45/24/25/569452425.db2.gz OPYCROPQFMLJMI-OAQYLSRUSA-N 0 0 439.468 1.971 50 70 biogenic IDIARN COc1ccc(CN2C(=O)N[C@@H](CC(=O)N[C@H](CO)c3ccccc3)C2=O)cc1OC ZINC000217765291 569452989 /nfs/dbraw/zinc/45/29/89/569452989.db2.gz JNIWXKMFTOUYBB-DLBZAZTESA-N 0 0 427.457 1.364 50 70 biogenic IDIARN COc1ccc(CCN2C(=O)N[C@@H](CC(=O)NCCc3ccc(O)cc3)C2=O)cc1OC ZINC000217798475 569453399 /nfs/dbraw/zinc/45/33/99/569453399.db2.gz GXEQVTQZJAXKND-SFHVURJKSA-N 0 0 441.484 1.621 50 70 biogenic IDIARN COCCCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]21 ZINC000217919601 569454923 /nfs/dbraw/zinc/45/49/23/569454923.db2.gz HSIFAAFBDQGWIP-NRFANRHFSA-N 0 0 439.468 1.971 50 70 biogenic IDIARN COC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn4c3CCCC4)CC2)cc1 ZINC000217978434 569455542 /nfs/dbraw/zinc/45/55/42/569455542.db2.gz WRKZHLROGHXYOO-UHFFFAOYSA-N 0 0 432.502 1.153 50 70 IDIARN COc1cc(N2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)CC2=O)cc(OC)c1OC ZINC000218420044 557198392 /nfs/dbraw/zinc/19/83/92/557198392.db2.gz CITVVMPDFVMORJ-SJORKVTESA-N 0 0 428.485 1.785 50 70 IDIARN COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@@H]1C(=O)NCCN1CCOCC1 ZINC000218478906 557202105 /nfs/dbraw/zinc/20/21/05/557202105.db2.gz PNOXMCHGFLPXNR-PXNSSMCTSA-N 0 0 435.546 1.501 50 70 IDIARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)Nc1n[nH]c(Cc2ccc(F)cc2)n1 ZINC000218512383 557204211 /nfs/dbraw/zinc/20/42/11/557204211.db2.gz WGHAIKMWTZIKLF-HNNXBMFYSA-N 0 0 432.481 1.960 50 70 IDIARN COc1cc2c(cc1OC)-c1n[nH]c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c1C2 ZINC000218599789 557209231 /nfs/dbraw/zinc/20/92/31/557209231.db2.gz TUUNTFMZOQFUCE-UHFFFAOYSA-N 0 0 428.470 1.576 50 70 IDIARN O=C1[C@H]2CC=CC[C@@H]2C(=O)N1C1CN(S(=O)(=O)c2ccc(Br)cc2)C1 ZINC000217741749 569452429 /nfs/dbraw/zinc/45/24/29/569452429.db2.gz MTIDYYFHENOOER-GJZGRUSLSA-N 0 0 425.304 1.773 50 70 IDIARN O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCc1ccc(O)cc1 ZINC000217794364 569453413 /nfs/dbraw/zinc/45/34/13/569453413.db2.gz VKTPGGFNZBXCNL-KRWDZBQOSA-N 0 0 425.441 1.680 50 70 biogenic IDIARN COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N[C@H](CO)c3ccccc3)C2=O)cc1OC ZINC000217900063 569454727 /nfs/dbraw/zinc/45/47/27/569454727.db2.gz ONNSVJFGHIGOAP-ZWKOTPCHSA-N 0 0 441.484 1.407 50 70 biogenic IDIARN COc1ccccc1CCN1C[C@@H](C(=O)N2CCn3c(nnc3C(F)(F)F)C2)CC1=O ZINC000218172367 557180754 /nfs/dbraw/zinc/18/07/54/557180754.db2.gz IPAOSYUWRCAYGO-AWEZNQCLSA-N 0 0 437.422 1.739 50 70 IDIARN COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)NCCN1CCOCC1 ZINC000218478979 557202042 /nfs/dbraw/zinc/20/20/42/557202042.db2.gz PNOXMCHGFLPXNR-YLJYHZDGSA-N 0 0 435.546 1.501 50 70 IDIARN COC(=O)C[C@@H](c1ccc(OC)cc1OC)c1oc(CN2CCOCC2)cc(=O)c1O ZINC000217677840 569451560 /nfs/dbraw/zinc/45/15/60/569451560.db2.gz GXTQURDESGBDGB-KRWDZBQOSA-N 0 0 433.457 1.890 50 70 biogenic IDIARN COC(=O)C[C@H](c1ccc(OC)cc1OC)c1oc(CN2CCOCC2)cc(=O)c1O ZINC000217677915 569451579 /nfs/dbraw/zinc/45/15/79/569451579.db2.gz GXTQURDESGBDGB-QGZVFWFLSA-N 0 0 433.457 1.890 50 70 biogenic IDIARN COC(=O)Nc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)c3nccn3C)CC2)cc1 ZINC000217698313 569451895 /nfs/dbraw/zinc/45/18/95/569451895.db2.gz GRAQMSKTTNVOKA-UHFFFAOYSA-N 0 0 442.519 1.225 50 70 IDIARN Cc1cc(OC2CN(C(=O)CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)C2)cc(=O)n1C ZINC000217755951 569452811 /nfs/dbraw/zinc/45/28/11/569452811.db2.gz ZWXRTWZNDLXIGA-UHFFFAOYSA-N 0 0 447.557 1.559 50 70 IDIARN O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N[C@H](CO)c1ccccc1 ZINC000217763757 569452973 /nfs/dbraw/zinc/45/29/73/569452973.db2.gz BVHZVEHOLMDNHG-DLBZAZTESA-N 0 0 425.441 1.466 50 70 biogenic IDIARN COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N[C@H](CO)c3ccccc3)C2=O)cc1OC ZINC000217875233 569454384 /nfs/dbraw/zinc/45/43/84/569454384.db2.gz XRHKKAFHXWAIGY-ZWKOTPCHSA-N 0 0 441.484 1.754 50 70 biogenic IDIARN Cc1c(Cl)cccc1S(=O)(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1 ZINC000217971145 569455468 /nfs/dbraw/zinc/45/54/68/569455468.db2.gz HZBXEHNDBJJRHL-UHFFFAOYSA-N 0 0 432.955 1.467 50 70 IDIARN CC1(C)C[C@@H](n2[nH]c(=O)c3c2NC(=O)CS[C@H]3c2cccc(OCC(N)=O)c2)CCO1 ZINC000218130240 569456413 /nfs/dbraw/zinc/45/64/13/569456413.db2.gz LOKQZUBXVBRMSH-UGSOOPFHSA-N 0 0 446.529 1.945 50 70 IDIARN CC1(C)C[C@H](n2[nH]c(=O)c3c2NC(=O)CS[C@H]3c2cccc(OCC(N)=O)c2)CCO1 ZINC000218130062 569456441 /nfs/dbraw/zinc/45/64/41/569456441.db2.gz LOKQZUBXVBRMSH-ACJLOTCBSA-N 0 0 446.529 1.945 50 70 IDIARN COC(=O)CC1CCN(C(=O)C[C@@H]2NC(=O)N(CCc3c[nH]c4ccccc34)C2=O)CC1 ZINC000218247415 557184642 /nfs/dbraw/zinc/18/46/42/557184642.db2.gz CEIRATDWYPCLNV-IBGZPJMESA-N 0 0 440.500 1.823 50 70 IDIARN COc1ccc(N2C(=O)N[C@@H](CC(=O)NCCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000218550162 557206804 /nfs/dbraw/zinc/20/68/04/557206804.db2.gz SWNUWSUBIQKJNN-KRWDZBQOSA-N 0 0 427.457 1.886 50 70 IDIARN COc1ccccc1N1CCN(Cc2cc(=O)c(O)c(CN3CCN(C)CC3)o2)CC1 ZINC000218479287 568758663 /nfs/dbraw/zinc/75/86/63/568758663.db2.gz WBSJDJUTCCSNHU-UHFFFAOYSA-N 0 0 428.533 1.424 50 70 IDIARN COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N[C@H](CO)c3ccccc3)C2=O)cc1 ZINC000217698101 569451909 /nfs/dbraw/zinc/45/19/09/569451909.db2.gz BXLXHKONQGOXOJ-VQTJNVASSA-N 0 0 425.485 1.788 50 70 biogenic IDIARN CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CC(N3C(=O)CSC3=O)C2)cc1 ZINC000217744283 569452546 /nfs/dbraw/zinc/45/25/46/569452546.db2.gz SHNMXKCNUASYSD-UHFFFAOYSA-N 0 0 425.532 1.169 50 70 IDIARN O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCc1nc(COc2ccccc2)no1 ZINC000218331851 557193540 /nfs/dbraw/zinc/19/35/40/557193540.db2.gz SLQBYGUJFHYQOP-KRWDZBQOSA-N 0 0 435.440 1.796 50 70 IDIARN CSCC[C@@H](CO)NC(=O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O ZINC000217644621 569450791 /nfs/dbraw/zinc/45/07/91/569450791.db2.gz AHKPTSWMZYYESS-YJBOKZPZSA-N 0 0 432.546 1.641 50 70 biogenic IDIARN CSCC[C@H](NC(=O)C[C@@H]1NC(=O)N(Cc2ccco2)C1=O)c1nnc2ccccn21 ZINC000218128896 569456436 /nfs/dbraw/zinc/45/64/36/569456436.db2.gz JNJKYJIXLRKEKO-GJZGRUSLSA-N 0 0 442.501 1.743 50 70 IDIARN