smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3)C[C@@H]2C(=O)NO)cc1 ZINC000000580512 562918142 /nfs/dbraw/zinc/91/81/42/562918142.db2.gz QKXUIPRJJWLPIY-GOSISDBHSA-N 0 0 449.485 0.481 1 30 ICEFRN COCC(=O)N1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)Cc2ccccc21 ZINC000001490492 562922323 /nfs/dbraw/zinc/92/23/23/562922323.db2.gz PLYLMXDSDZFWLJ-GOSISDBHSA-N 0 0 449.485 0.753 1 30 ICEFRN COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1 ZINC000003821514 562938833 /nfs/dbraw/zinc/93/88/33/562938833.db2.gz GETQXLAMYOMSJS-GOSISDBHSA-N 0 0 433.486 0.992 1 30 ICEFRN CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)NO)cc1 ZINC000003870354 562939132 /nfs/dbraw/zinc/93/91/32/562939132.db2.gz ULDXUWXTVRRUND-SWLSCSKDSA-N 0 0 435.524 0.052 1 30 in-vivo ICEFRN COCC(=O)N1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)Cc2ccccc21 ZINC000003923786 562939348 /nfs/dbraw/zinc/93/93/48/562939348.db2.gz PLYLMXDSDZFWLJ-SFHVURJKSA-N 0 0 449.485 0.753 1 30 ICEFRN COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3)C[C@H]2C(=O)NO)cc1 ZINC000003939291 562939618 /nfs/dbraw/zinc/93/96/18/562939618.db2.gz QKXUIPRJJWLPIY-SFHVURJKSA-N 0 0 449.485 0.481 1 30 ICEFRN CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]2cn1CC(N)=O ZINC000003993832 562940542 /nfs/dbraw/zinc/94/05/42/562940542.db2.gz VSVRJBUXAZABAX-XDPNNTCOSA-O 0 0 437.523 0.149 1 30 ICEFRN C[C@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@H](O)[C@]3(O)[C@@H](C)O1 ZINC000004097279 560194541 /nfs/dbraw/zinc/19/45/41/560194541.db2.gz QBQXQYSJPWXZJL-CBRKVWDDSA-N 0 0 444.392 0.288 1 30 in-vitro ICEFRN C[C@H]1O[C@@H]2C[C@@H](O)[C@@]1(O)c1c(O)c3c(c(O)c12)C(=O)C1=C(C3=O)[C@H](C)O[C@H]2CC(=O)O[C@@H]12 ZINC000004097280 562941740 /nfs/dbraw/zinc/94/17/40/562941740.db2.gz QBQXQYSJPWXZJL-LHKCJDRRSA-N 0 0 444.392 0.288 1 30 in-vitro ICEFRN C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)/C(C)=C\COC(C)=O)C[C@]1(CO1)[C@@H]1[C@H](O)[C@H]3O[C@@]3(C)[C@H]21 ZINC000005217149 562943911 /nfs/dbraw/zinc/94/39/11/562943911.db2.gz CENDVHAKXFHGQA-DKBWDRISSA-N 0 0 434.441 0.443 1 30 ICEFRN C#CCn1c(=O)c(I)cn(/C(=C\C(=O)OCC)C(=O)OCC)c1=O ZINC000006009827 562945685 /nfs/dbraw/zinc/94/56/85/562945685.db2.gz FNLWEUUYSUQORI-FLIBITNWSA-N 0 0 446.197 0.215 1 30 ICEFRN Nc1nc(NN=Cc2cccc3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000012405503 562981947 /nfs/dbraw/zinc/98/19/47/562981947.db2.gz BUYDXKBPOOYHPY-HNYHIVMBSA-N 0 0 435.444 0.619 1 30 ICEFRN Nc1nc(N=NCc2ccc3ccccc3c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000012405504 562981959 /nfs/dbraw/zinc/98/19/59/562981959.db2.gz JQZPCJAGIGKCNN-HNYHIVMBSA-N 0 0 435.444 0.619 1 30 ICEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#CCCc2ccccc2)nc3N)[C@H](O)[C@@H]1O ZINC000012405838 562982013 /nfs/dbraw/zinc/98/20/13/562982013.db2.gz LNWHDDWAECOLJZ-RQXXJAGISA-N 0 0 436.472 0.148 1 30 ICEFRN COc1ccccc1CC=CN=Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1 ZINC000012405888 562982060 /nfs/dbraw/zinc/98/20/60/562982060.db2.gz UIZTWNBTXHSAEQ-KQRZKYSNSA-N 0 0 441.448 0.140 1 30 ICEFRN COc1ccc(CC=CN=Nc2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(N)n2)cc1 ZINC000012405889 562982047 /nfs/dbraw/zinc/98/20/47/562982047.db2.gz LFTJUJJMWADOMP-FVJLCAMHSA-N 0 0 441.448 0.140 1 30 ICEFRN C=CCn1c(=O)/c(=C\c2ccsc2)s/c1=C(\C#N)C(=O)NCCN1CCOCC1 ZINC000012624290 519153410 /nfs/dbraw/zinc/15/34/10/519153410.db2.gz MGCSHHLAOJGNEP-LNWFBJFBSA-N 0 0 430.555 0.109 1 30 ICEFRN CN(/N=C\c1ccc2c(c1)OCO2)c1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000013151576 523772422 /nfs/dbraw/zinc/77/24/22/523772422.db2.gz HCPGMEYSYAMBNF-BKUYFWCQSA-N 0 0 427.465 0.744 1 30 ICEFRN CC(C)(CO)CNC(=O)c1ccc2c(c1)C(=NNc1ccc(S(N)(=O)=O)cc1)C(=O)N2 ZINC000013470465 562987778 /nfs/dbraw/zinc/98/77/78/562987778.db2.gz ZOVGOJSKGVLAJH-UHFFFAOYSA-N 0 0 445.501 0.851 1 30 ICEFRN CCOC(=O)COc1ccc(S(=O)(=O)N2Cc3nccnc3C[C@@H]2C(=O)NO)cc1 ZINC000013472400 562988022 /nfs/dbraw/zinc/98/80/22/562988022.db2.gz HNZJOWLOGIHPSX-MRXNPFEDSA-N 0 0 436.446 0.040 1 30 ICEFRN O=C(NO)[C@H]1Cc2nccnc2CN1S(=O)(=O)c1ccc(Oc2cnccn2)cc1 ZINC000013472419 562987998 /nfs/dbraw/zinc/98/79/98/562987998.db2.gz GPRFBZZZKWQSKA-MRXNPFEDSA-N 0 0 428.430 0.680 1 30 ICEFRN CC(C)Nc1nc(C#C[C@@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013475059 562988822 /nfs/dbraw/zinc/98/88/22/562988822.db2.gz YLEPHVZVZULFSJ-VACFCZKPSA-N 0 0 439.472 0.343 1 30 ICEFRN CC(C)Nc1nc(C#C[C@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013475060 562988784 /nfs/dbraw/zinc/98/87/84/562988784.db2.gz YLEPHVZVZULFSJ-KSHOWADASA-N 0 0 439.472 0.343 1 30 ICEFRN COc1ccc(S(=O)(=O)N2C[C@@H]3OC(C)(C)O[C@H]3[C@@H](OC(C)=O)[C@@H]2C(=O)NO)cc1 ZINC000013537281 562992466 /nfs/dbraw/zinc/99/24/66/562992466.db2.gz IISMJBOLNRKABL-JJXSEGSLSA-N 0 0 444.462 0.025 1 30 ICEFRN CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@@H]2C(=O)NO)cc1 ZINC000013561003 562994278 /nfs/dbraw/zinc/99/42/78/562994278.db2.gz PDYICDUZWJCQQF-MAUKXSAKSA-N 0 0 427.523 0.835 1 30 ICEFRN CCCCOc1ccc(S(=O)(=O)N2C[C@H](N3CCOCC3)C[C@@H]2C(=O)NO)cc1 ZINC000013561004 562994253 /nfs/dbraw/zinc/99/42/53/562994253.db2.gz PDYICDUZWJCQQF-CRAIPNDOSA-N 0 0 427.523 0.835 1 30 ICEFRN CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nnnn3C)CS(=O)(=O)[C@H]12 ZINC000013601864 562996922 /nfs/dbraw/zinc/99/69/22/562996922.db2.gz TVWTXHGHVXYFKQ-GOEBONIOSA-N 0 0 435.487 0.051 1 30 ICEFRN CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(C)[C@@H](Sc3nnnn3C)S(=O)(=O)[C@H]12 ZINC000013601873 562996930 /nfs/dbraw/zinc/99/69/30/562996930.db2.gz PEJBEOQJTVSRTN-IMJJTQAJSA-N 0 0 435.487 0.397 1 30 ICEFRN CN1CCN(S(=O)(=O)c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1 ZINC000013676324 563000412 /nfs/dbraw/zinc/00/04/12/563000412.db2.gz VABVKAUGZQTKFS-UHFFFAOYSA-N 0 0 447.561 0.695 1 30 ICEFRN COc1ccc(CCNC(=O)[C@@H](CC(=O)[O-])NC(=O)CCCCCCCNC(N)=[NH2+])cc1 ZINC000013740069 563003070 /nfs/dbraw/zinc/00/30/70/563003070.db2.gz LVVRYABDHQGPGK-GOSISDBHSA-N 0 0 449.552 0.927 1 30 in-vivo ICEFRN C=CCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-] ZINC000013763365 563005446 /nfs/dbraw/zinc/00/54/46/563005446.db2.gz VJPZGEVHZFUWOV-ZBFHGGJFSA-N 0 0 431.449 0.725 1 30 ICEFRN CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NC(=O)c1cccnc1)C(=O)NO)C(C)(C)C ZINC000013802379 563008000 /nfs/dbraw/zinc/00/80/00/563008000.db2.gz SBRIIQLJHOIYAI-OWCLPIDISA-N 0 0 435.525 0.625 1 30 ICEFRN CCOCCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)[C@@H](C(=O)NO)C1 ZINC000013804609 563008349 /nfs/dbraw/zinc/00/83/49/563008349.db2.gz QYFKTMNLZHLRIH-MRXNPFEDSA-N 0 0 445.494 0.439 1 30 ICEFRN CCOCCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)[C@H](C(=O)NO)C1 ZINC000013804612 563008298 /nfs/dbraw/zinc/00/82/98/563008298.db2.gz QYFKTMNLZHLRIH-INIZCTEOSA-N 0 0 445.494 0.439 1 30 ICEFRN COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)C[C@@H]2C(=O)NO)cc1 ZINC000013804623 563008296 /nfs/dbraw/zinc/00/82/96/563008296.db2.gz BSHJFYSJFLAHQN-QGZVFWFLSA-N 0 0 425.507 0.982 1 30 ICEFRN COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)C[C@H]2C(=O)NO)cc1 ZINC000013804625 563008305 /nfs/dbraw/zinc/00/83/05/563008305.db2.gz BSHJFYSJFLAHQN-KRWDZBQOSA-N 0 0 425.507 0.982 1 30 ICEFRN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)C[C@@H]2C(=O)NO)cc1 ZINC000013804644 563008321 /nfs/dbraw/zinc/00/83/21/563008321.db2.gz CRPDTHYTIJXWLZ-CQSZACIVSA-N 0 0 425.488 0.777 1 30 ICEFRN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)C[C@H]2C(=O)NO)cc1 ZINC000013804647 563008310 /nfs/dbraw/zinc/00/83/10/563008310.db2.gz CRPDTHYTIJXWLZ-AWEZNQCLSA-N 0 0 425.488 0.777 1 30 ICEFRN COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccccc3)C[C@@H]2C(=O)NO)cc1 ZINC000013804698 563008328 /nfs/dbraw/zinc/00/83/28/563008328.db2.gz DOIKBNWTWCOTKR-GOSISDBHSA-N 0 0 448.501 0.785 1 30 ICEFRN COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccccc3)C[C@H]2C(=O)NO)cc1 ZINC000013804701 563008354 /nfs/dbraw/zinc/00/83/54/563008354.db2.gz DOIKBNWTWCOTKR-SFHVURJKSA-N 0 0 448.501 0.785 1 30 ICEFRN COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCCC3)C[C@@H]2C(=O)NO)cc1 ZINC000013804728 563008367 /nfs/dbraw/zinc/00/83/67/563008367.db2.gz CCVGKLVIMFBNBM-QGZVFWFLSA-N 0 0 440.522 0.872 1 30 ICEFRN COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCCC3)C[C@H]2C(=O)NO)cc1 ZINC000013804731 563008362 /nfs/dbraw/zinc/00/83/62/563008362.db2.gz CCVGKLVIMFBNBM-KRWDZBQOSA-N 0 0 440.522 0.872 1 30 ICEFRN Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[C@@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@H]1O ZINC000013827668 563010704 /nfs/dbraw/zinc/01/07/04/563010704.db2.gz DRKMHDAKULCOKQ-CKICMJPISA-N 0 0 442.424 0.558 1 30 ICEFRN Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@H]1[C@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1[NH+](C)C ZINC000013827671 563010681 /nfs/dbraw/zinc/01/06/81/563010681.db2.gz DRKMHDAKULCOKQ-DKFVKDFSSA-N 0 0 442.424 0.558 1 30 ICEFRN Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1[NH+](C)C ZINC000013827676 563010708 /nfs/dbraw/zinc/01/07/08/563010708.db2.gz DRKMHDAKULCOKQ-SECMTKEISA-N 0 0 442.424 0.558 1 30 ICEFRN COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)C2(C)C)[C@H](C)n2c(=O)n(C)c(=O)n2[C@@H]3C1 ZINC000013829286 563010893 /nfs/dbraw/zinc/01/08/93/563010893.db2.gz UDHGMIPUAZDGMI-AYIJCJCZSA-N 0 0 431.445 0.278 1 30 ICEFRN CCCN([C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1)S(C)(=O)=O ZINC000013835726 563012233 /nfs/dbraw/zinc/01/22/33/563012233.db2.gz CPBPQYOAJUZJNL-SWLSCSKDSA-N 0 0 435.524 0.004 1 30 ICEFRN CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)COC)C[C@@H]2C(=O)NO)cc1 ZINC000013835733 563012257 /nfs/dbraw/zinc/01/22/57/563012257.db2.gz YUFOYANNKICWEX-XJKSGUPXSA-N 0 0 429.495 0.265 1 30 ICEFRN CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCS3(=O)=O)C[C@@H]2C(=O)NO)cc1 ZINC000013835755 563012204 /nfs/dbraw/zinc/01/22/04/563012204.db2.gz IWJCPVCPLCTWHT-XJKSGUPXSA-N 0 0 447.535 0.148 1 30 ICEFRN CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1 ZINC000013835759 563012208 /nfs/dbraw/zinc/01/22/08/563012208.db2.gz NGILBKZKRQUURV-SWLSCSKDSA-N 0 0 440.478 0.006 1 30 ICEFRN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(=O)NO)Cc1ccc(O)cc1 ZINC000013864277 563013568 /nfs/dbraw/zinc/01/35/68/563013568.db2.gz CHAFUQVXOKHDCA-APWZRJJASA-N 0 0 429.473 0.929 1 30 ICEFRN CN1[C@@H](C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000013864479 563013603 /nfs/dbraw/zinc/01/36/03/563013603.db2.gz QBPALYJSSCSGPL-DLBZAZTESA-N 0 0 430.482 0.929 1 30 ICEFRN CN1[C@H](C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000013864480 563013610 /nfs/dbraw/zinc/01/36/10/563013610.db2.gz QBPALYJSSCSGPL-IRXDYDNUSA-N 0 0 430.482 0.929 1 30 ICEFRN CC(=O)OC[C@@]12C[C@@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2 ZINC000014692940 291310538 /nfs/dbraw/zinc/31/05/38/291310538.db2.gz OJBCMLLFVXXDGS-AUJTZAOBSA-N 0 0 440.489 0.237 1 30 endogenous,in-man ICEFRN CC(=O)OC[C@]12C[C@@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2 ZINC000014692942 291310864 /nfs/dbraw/zinc/31/08/64/291310864.db2.gz OJBCMLLFVXXDGS-CXYPDTHQSA-N 0 0 440.489 0.237 1 30 endogenous,in-man ICEFRN CC(=O)OC[C@@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2 ZINC000014692944 291310553 /nfs/dbraw/zinc/31/05/53/291310553.db2.gz OJBCMLLFVXXDGS-LDTJSULDSA-N 0 0 440.489 0.237 1 30 endogenous,in-man ICEFRN CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2 ZINC000014692946 291310870 /nfs/dbraw/zinc/31/08/70/291310870.db2.gz OJBCMLLFVXXDGS-ASZYWONMSA-N 0 0 440.489 0.237 1 30 endogenous,in-man ICEFRN C[NH+]1CCC(NS(=O)(=O)c2ccc3c(Cl)cnc(NC(=N)N)c3c2)(C(=O)[O-])CC1 ZINC000014960808 563016047 /nfs/dbraw/zinc/01/60/47/563016047.db2.gz FZTVROFZUALKQE-UHFFFAOYSA-N 0 0 440.913 0.620 1 30 ICEFRN CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCC(N)=O ZINC000026159185 563029197 /nfs/dbraw/zinc/02/91/97/563029197.db2.gz GJIWOTKGDFYMDH-FHWLQOOXSA-N 0 0 432.521 0.214 1 30 ICEFRN CCNC(=O)[C@H]1C[C@@H](n2cnc3c2nc(C#Cc2nccs2)nc3N)[C@H](OC)[C@@H]1OC ZINC000026166031 563029216 /nfs/dbraw/zinc/02/92/16/563029216.db2.gz QZTFHWRRWQNPAM-SONRMIBWSA-N 0 0 441.517 0.992 1 30 ICEFRN C=CCCOC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-] ZINC000026173105 563029417 /nfs/dbraw/zinc/02/94/17/563029417.db2.gz VJPZGEVHZFUWOV-HOCLYGCPSA-N 0 0 431.449 0.725 1 30 ICEFRN CSCC[C@@H](NC(=O)[C@@H]1CC=CCN1C(=O)[C@H](NC[C@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000026396599 563031760 /nfs/dbraw/zinc/03/17/60/563031760.db2.gz QMVHXIKYHRIFIU-XUWVNRHRSA-N 0 0 446.639 0.337 1 30 ICEFRN CSCC[C@@H](NC(=O)[C@H]1CC=CCN1C(=O)[C@H](NC[C@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000026472101 563032120 /nfs/dbraw/zinc/03/21/20/563032120.db2.gz QMVHXIKYHRIFIU-ZJIFWQFVSA-N 0 0 446.639 0.337 1 30 ICEFRN COC(=O)[C@H](CCSC)NC(=O)c1cccc(CNC(=O)[C@H](CS)NC(C)=O)c1 ZINC000026576223 563033623 /nfs/dbraw/zinc/03/36/23/563033623.db2.gz YPCPHMVBDOKJRN-HOTGVXAUSA-N 0 0 441.575 0.762 1 30 ICEFRN COC(=O)[C@@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)NCCS ZINC000026637112 563034266 /nfs/dbraw/zinc/03/42/66/563034266.db2.gz VWZWCVVFBJDKPX-SJORKVTESA-N 0 0 439.603 0.870 1 30 ICEFRN COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)NCCS ZINC000026637117 563034290 /nfs/dbraw/zinc/03/42/90/563034290.db2.gz VWZWCVVFBJDKPX-IRXDYDNUSA-N 0 0 439.603 0.870 1 30 ICEFRN COC(=O)[C@@H](CCSC)NC(=O)[C@H]1Cc2ccccc2CN1CC(=O)NCCS ZINC000026637122 563034298 /nfs/dbraw/zinc/03/42/98/563034298.db2.gz VWZWCVVFBJDKPX-IAGOWNOFSA-N 0 0 439.603 0.870 1 30 ICEFRN COC(=O)[C@H](CCSC)NC(=O)[C@H]1Cc2ccccc2CN1CC(=O)NCCS ZINC000026637127 563034273 /nfs/dbraw/zinc/03/42/73/563034273.db2.gz VWZWCVVFBJDKPX-DLBZAZTESA-N 0 0 439.603 0.870 1 30 ICEFRN CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[NH2+]CCS)C(=O)[O-] ZINC000026650884 563034605 /nfs/dbraw/zinc/03/46/05/563034605.db2.gz JSKMZRNSVVHODZ-HOTGVXAUSA-N 0 0 425.576 0.782 1 30 ICEFRN O=C([O-])C[NH2+][C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1 ZINC000026670650 563035374 /nfs/dbraw/zinc/03/53/74/563035374.db2.gz KNOVVMIYEZBYPL-MOPGFXCFSA-N 0 0 429.521 0.882 1 30 ICEFRN NC(=[NH2+])NCCC[C@H](NC(=O)OCCCCCn1cnc2c1nc[nH]c2=S)C(=O)[O-] ZINC000026727849 563035828 /nfs/dbraw/zinc/03/58/28/563035828.db2.gz OILGALUUGYJGNR-NSHDSACASA-N 0 0 438.514 0.518 1 30 ICEFRN CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCS(C)(=O)=O ZINC000026729855 563035887 /nfs/dbraw/zinc/03/58/87/563035887.db2.gz ZFGFVZBFASCKIP-ULQDDVLXSA-N 0 0 433.571 0.187 1 30 ICEFRN NC(=[NH2+])NCCC[C@@H](NC(=O)OCCCCCn1cnc2c1nc[nH]c2=S)C(=O)[O-] ZINC000026733821 563035999 /nfs/dbraw/zinc/03/59/99/563035999.db2.gz OILGALUUGYJGNR-LLVKDONJSA-N 0 0 438.514 0.518 1 30 ICEFRN C=CCOc1ccc(/C=C(/C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)cc1Cl ZINC000026738630 563036210 /nfs/dbraw/zinc/03/62/10/563036210.db2.gz HGQNBUVRCXPUPY-SYZFGPMRSA-N 0 0 425.865 0.631 1 30 ICEFRN C=CCOc1ccc(/C=C(\C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)c(F)c1F ZINC000026740636 563036282 /nfs/dbraw/zinc/03/62/82/563036282.db2.gz TULXDRGRRJHKPA-XKHSHOBTSA-N 0 0 427.400 0.256 1 30 ICEFRN CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2ccccc2c1C=NNC(=N)N ZINC000026741504 563036240 /nfs/dbraw/zinc/03/62/40/563036240.db2.gz OIPUHECBNOCJSP-QXBJDTAXSA-N 0 0 432.440 0.687 1 30 ICEFRN C=CCOc1ccc(/C=C(\C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)c(Cl)c1 ZINC000026741855 563036257 /nfs/dbraw/zinc/03/62/57/563036257.db2.gz CCPKPIDXCHTPJP-ZKVKIDQDSA-N 0 0 425.865 0.631 1 30 ICEFRN C=CCOc1cc(F)c(/C=C(/C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)cc1F ZINC000026748396 563036526 /nfs/dbraw/zinc/03/65/26/563036526.db2.gz RBFLQDWHXMAJDL-FBMBYSTDSA-N 0 0 427.400 0.256 1 30 ICEFRN C=CCOc1c(F)cc(/C=C(/C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)cc1F ZINC000026749069 563036532 /nfs/dbraw/zinc/03/65/32/563036532.db2.gz DZUFZTWIFVPYII-WVFFAVMRSA-N 0 0 427.400 0.256 1 30 ICEFRN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC#N ZINC000026750224 563036604 /nfs/dbraw/zinc/03/66/04/563036604.db2.gz ROEVJNVNQYBLEQ-RDJZCZTQSA-N 0 0 431.493 0.588 1 30 ICEFRN CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc2ccccc2o1)[C@H](O)C(=O)NO ZINC000026848259 563037718 /nfs/dbraw/zinc/03/77/18/563037718.db2.gz KZLOGGIKLPWTCN-HBFSDRIKSA-N 0 0 439.468 0.931 1 30 ICEFRN NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1nc2ccccc2s1)[C@H](O)C(=O)NO ZINC000026851223 563037746 /nfs/dbraw/zinc/03/77/46/563037746.db2.gz MZPHSEVZVLKPSW-XUWXXGDYSA-N 0 0 442.497 0.534 1 30 ICEFRN CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSCC(N)=O)C(=O)NO ZINC000027078506 563038983 /nfs/dbraw/zinc/03/89/83/563038983.db2.gz KUCCKIXXTYTZHG-PMPSAXMXSA-N 0 0 438.550 0.202 1 30 ICEFRN C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@@H](c4ccc(F)cc4)O[C@H]32)c2nc(N)[nH]c(=O)c21 ZINC000027179749 563040087 /nfs/dbraw/zinc/04/00/87/563040087.db2.gz PKFQDQFSBJWYQJ-TUXNIGETSA-N 0 0 445.407 0.166 1 30 ICEFRN C=CCn1c2c(nc(N)[nH]c2=O)n([C@@H]2O[C@H](CO)[C@H]3OC(CCC)(CCC)O[C@H]32)c1=O ZINC000027180615 563040095 /nfs/dbraw/zinc/04/00/95/563040095.db2.gz OOVYBEWZHHZABA-LSCFUAHRSA-N 0 0 435.481 0.625 1 30 ICEFRN NC(=[NH2+])NC([O-])=CCNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc21 ZINC000027184135 563040186 /nfs/dbraw/zinc/04/01/86/563040186.db2.gz RDSILLSRNVMQDD-SFHVURJKSA-N 0 0 435.484 0.200 1 30 ICEFRN COCC1(COC)Oc2ccc(C#N)cc2[C@@H](Nc2ccc(=O)n(CC[N+](=O)[O-])n2)[C@@H]1O ZINC000027208375 563040846 /nfs/dbraw/zinc/04/08/46/563040846.db2.gz GRONBRIALWUHIF-MOPGFXCFSA-N 0 0 445.432 0.330 1 30 ICEFRN COCC1(COC)Oc2ccc(C#N)cc2[C@@H](Nc2ccc(=O)n(CC(=O)OC)n2)[C@@H]1O ZINC000027208625 563040892 /nfs/dbraw/zinc/04/08/92/563040892.db2.gz QEGGKMCMOVEUCS-UXHICEINSA-N 0 0 444.444 0.226 1 30 ICEFRN COCCn1nc(N[C@@H]2c3cc(C#N)ccc3OC(COC)(COC)[C@H]2O)ccc1=O ZINC000027209275 563040944 /nfs/dbraw/zinc/04/09/44/563040944.db2.gz XUXGOQASSAKFQQ-UXHICEINSA-N 0 0 430.461 0.699 1 30 ICEFRN CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nnnn3C)CS(=O)(=O)[C@@H]12 ZINC000027321658 563041551 /nfs/dbraw/zinc/04/15/51/563041551.db2.gz TVWTXHGHVXYFKQ-HOCLYGCPSA-N 0 0 435.487 0.051 1 30 ICEFRN CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(C)[C@@H](Sc3nnnn3C)S(=O)(=O)[C@@H]12 ZINC000027323433 563041523 /nfs/dbraw/zinc/04/15/23/563041523.db2.gz PEJBEOQJTVSRTN-BPUTZDHNSA-N 0 0 435.487 0.397 1 30 ICEFRN CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@@]2(C)[C@@]2(O)C(=O)C[C@](C)([C@@H]3CO3)O[C@]12C ZINC000027552807 563043536 /nfs/dbraw/zinc/04/35/36/563043536.db2.gz WATWLDKGADRFCJ-UINYGOMFSA-N 0 0 426.506 0.733 1 30 ICEFRN CCCCOc1ccc(S(=O)(=O)N2C/C(=N\N3CCOCC3)C[C@@H]2C(=O)NO)cc1 ZINC000027625212 563044647 /nfs/dbraw/zinc/04/46/47/563044647.db2.gz KUDBVBLUURDAMX-CTBJKRMSSA-N 0 0 440.522 0.822 1 30 ICEFRN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1ccccc1)[C@@](C)(O)C(=O)NO ZINC000027892400 563048059 /nfs/dbraw/zinc/04/80/59/563048059.db2.gz NKAFEKVEMSYZIX-SFYKDHMMSA-N 0 0 443.500 0.584 1 30 ICEFRN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1ccccc1)[C@](C)(O)C(=O)NO ZINC000027894435 563048053 /nfs/dbraw/zinc/04/80/53/563048053.db2.gz NKAFEKVEMSYZIX-YDHSSHFGSA-N 0 0 443.500 0.584 1 30 ICEFRN CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC[C@@H]([NH3+])CS)C(C)C)C(C)C)C(=O)[O-] ZINC000028000701 563049130 /nfs/dbraw/zinc/04/91/30/563049130.db2.gz TWJSJIXCCAKENP-QPSCCSFWSA-N 0 0 436.644 0.321 1 30 ICEFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@](C)(NC(=O)[C@H](CCS)NC=O)C(C)C ZINC000028012500 563049761 /nfs/dbraw/zinc/04/97/61/563049761.db2.gz PKYZMCNXOXGLBB-FIKGOQFSSA-N 0 0 437.562 0.852 1 30 ICEFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@](C)(NC(=O)[C@H](CCS)NC=O)C(C)C ZINC000028085785 563050231 /nfs/dbraw/zinc/05/02/31/563050231.db2.gz PKYZMCNXOXGLBB-XGHQBKJUSA-N 0 0 437.562 0.852 1 30 ICEFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCS)NC=O ZINC000028107395 563050749 /nfs/dbraw/zinc/05/07/49/563050749.db2.gz ZEJBDSSSIBUONH-KSZLIROESA-N 0 0 437.562 0.852 1 30 ICEFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS)NC=O ZINC000028108499 563050845 /nfs/dbraw/zinc/05/08/45/563050845.db2.gz ZEJBDSSSIBUONH-BZSNNMDCSA-N 0 0 437.562 0.852 1 30 ICEFRN CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CN1CCOCC1)C(=O)NO)c1ccccc1 ZINC000028226417 563051822 /nfs/dbraw/zinc/05/18/22/563051822.db2.gz DYKLASPWVUKEIT-QYZOEREBSA-N 0 0 434.537 0.706 1 30 ICEFRN CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)C)CC[C@@H]2C(=O)NO)cc1 ZINC000028339917 563052824 /nfs/dbraw/zinc/05/28/24/563052824.db2.gz DOFYUNJDVUXVMB-GOSISDBHSA-N 0 0 437.518 0.842 1 30 ICEFRN CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)C)CC[C@H]2C(=O)NO)cc1 ZINC000028339924 563052839 /nfs/dbraw/zinc/05/28/39/563052839.db2.gz DOFYUNJDVUXVMB-SFHVURJKSA-N 0 0 437.518 0.842 1 30 ICEFRN COc1cc2c(cc1OC)[C@H](CCO)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2 ZINC000028473678 563055667 /nfs/dbraw/zinc/05/56/67/563055667.db2.gz QAAMJGGJVHEAAE-SZMVWBNQSA-N 0 0 430.505 0.744 1 30 ICEFRN COc1cc2c(cc1OC)[C@@H](CCO)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2 ZINC000028473681 563055665 /nfs/dbraw/zinc/05/56/65/563055665.db2.gz QAAMJGGJVHEAAE-RYQLBKOJSA-N 0 0 430.505 0.744 1 30 ICEFRN CC#CCOc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)C[C@@H]2C(=O)NO)cc1 ZINC000028526223 563056855 /nfs/dbraw/zinc/05/68/55/563056855.db2.gz YCIYENASUWAOBH-HXUWFJFHSA-N 0 0 444.513 0.864 1 30 ICEFRN CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCCC)C[C@@H]2C(=O)NO)cc1 ZINC000028528041 563057070 /nfs/dbraw/zinc/05/70/70/563057070.db2.gz CYIOQNVVHKTYRH-GOSISDBHSA-N 0 0 437.518 0.986 1 30 ICEFRN CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCCC)C[C@H]2C(=O)NO)cc1 ZINC000028528042 563057051 /nfs/dbraw/zinc/05/70/51/563057051.db2.gz CYIOQNVVHKTYRH-SFHVURJKSA-N 0 0 437.518 0.986 1 30 ICEFRN CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCO)cc2)[C@H]1C(=O)NO ZINC000028571107 563059180 /nfs/dbraw/zinc/05/91/80/563059180.db2.gz MLHIPHSANXGLHI-INIZCTEOSA-N 0 0 428.532 0.841 1 30 ICEFRN COc1ccc(S(=O)(=O)N2CCN(c3ncc(C(=O)NO)s3)CC2)cc1OC ZINC000028963499 563070884 /nfs/dbraw/zinc/07/08/84/563070884.db2.gz GBYHFKMJQQDMBI-UHFFFAOYSA-N 0 0 428.492 0.790 1 30 ICEFRN Cn1cnc(S(=O)(=O)N[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965356 563071004 /nfs/dbraw/zinc/07/10/04/563071004.db2.gz WRMWWYRDWRMJDG-MRXNPFEDSA-N 0 0 425.474 0.462 1 30 ICEFRN Cn1cnc(S(=O)(=O)N[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965361 563070980 /nfs/dbraw/zinc/07/09/80/563070980.db2.gz WRMWWYRDWRMJDG-INIZCTEOSA-N 0 0 425.474 0.462 1 30 ICEFRN CC/C=C\[C@H](OC)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000028968749 563071129 /nfs/dbraw/zinc/07/11/29/563071129.db2.gz BSXLPZRKEPWAAT-CHZVKGAWSA-N 0 0 445.468 0.657 1 30 ICEFRN CCCOc1ccc(S(=O)(=O)N2C[C@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1 ZINC000028975044 563071443 /nfs/dbraw/zinc/07/14/43/563071443.db2.gz NGILBKZKRQUURV-IUODEOHRSA-N 0 0 440.478 0.006 1 30 ICEFRN CS(=O)(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000029038139 563071661 /nfs/dbraw/zinc/07/16/61/563071661.db2.gz YZXVQIOBIKCYRB-IRXDYDNUSA-N 0 0 436.534 0.271 1 30 ICEFRN Cc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OS(C)(=O)=O)[C@@H]2F)c(=O)[nH]c1=O ZINC000029397533 563079163 /nfs/dbraw/zinc/07/91/63/563079163.db2.gz LUSZEIZJYLZGMR-JYYAWHABSA-N 0 0 428.438 0.642 1 30 ICEFRN CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2ccc(C=NNC(=N)N)cc2nc1-3 ZINC000029474172 563080832 /nfs/dbraw/zinc/08/08/32/563080832.db2.gz RNMVVEBMTLNISC-GTMNDQSHSA-N 0 0 432.440 0.687 1 30 ICEFRN CC[C@@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2ccc(C=NNC(=N)N)cc2nc1-3 ZINC000029474176 563080806 /nfs/dbraw/zinc/08/08/06/563080806.db2.gz RNMVVEBMTLNISC-STQWRJCISA-N 0 0 432.440 0.687 1 30 ICEFRN C#CCn1c(=O)c(I)cn(/C(=C/C(=O)OCC)C(=O)OCC)c1=O ZINC000031904744 563083791 /nfs/dbraw/zinc/08/37/91/563083791.db2.gz FNLWEUUYSUQORI-DHZHZOJOSA-N 0 0 446.197 0.215 1 30 ICEFRN CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2 ZINC000033650248 563084572 /nfs/dbraw/zinc/08/45/72/563084572.db2.gz OJBCMLLFVXXDGS-QDSVCGCGSA-N 0 0 440.489 0.237 1 30 ICEFRN COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(/C(N)=N/O)cc2)cc1 ZINC000034047418 563085475 /nfs/dbraw/zinc/08/54/75/563085475.db2.gz HTYBLKDBXIVZAV-UHFFFAOYSA-N 0 0 436.490 0.919 1 30 ICEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#CC2=CCCCC2)nc3NCC)[C@H](O)[C@@H]1O ZINC000034800727 563087249 /nfs/dbraw/zinc/08/72/49/563087249.db2.gz HSLUHVXTOKBOAQ-RQXXJAGISA-N 0 0 440.504 0.865 1 30 ICEFRN CON=c1nc(C#Cc2ccc(C(C)=O)cc2)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000034800881 563087359 /nfs/dbraw/zinc/08/73/59/563087359.db2.gz MPFGTODTMYCUJG-HAXDFEGKSA-N 0 0 439.428 0.014 1 30 in-vivo ICEFRN CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(C)(=O)=O)CC2)cc1 ZINC000034801897 563087495 /nfs/dbraw/zinc/08/74/95/563087495.db2.gz RNHOXGSFKJUDNY-UHFFFAOYSA-N 0 0 444.531 0.410 1 30 ICEFRN [NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)NO ZINC000035075549 563089142 /nfs/dbraw/zinc/08/91/42/563089142.db2.gz YEJAVIRJCNETBI-ZETCQYMHSA-N 0 0 447.998 0.977 1 30 ICEFRN Cc1nc(NC(=O)CN2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)sc1C ZINC000036419402 563095210 /nfs/dbraw/zinc/09/52/10/563095210.db2.gz AQESPBZWDBWWCA-OAHLLOKOSA-N 0 0 437.595 0.764 1 30 ICEFRN CO[C@]12[C@H]3N[C@H]3CN1c1c(c(O)c(N=C3C=CC(=O)C=C3)c(C)c1O)[C@H]2COC(N)=O ZINC000038144775 563096262 /nfs/dbraw/zinc/09/62/62/563096262.db2.gz BUTUCRPJIYGXMX-YDBSYXHISA-N 0 0 426.429 0.869 1 30 ICEFRN CC(=O)NCCNc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N ZINC000038151258 563096651 /nfs/dbraw/zinc/09/66/51/563096651.db2.gz KXABTDJSBKARGL-UHFFFAOYSA-N 0 0 430.490 0.417 1 30 ICEFRN N#C[C@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1 ZINC000038576004 563098079 /nfs/dbraw/zinc/09/80/79/563098079.db2.gz DFFXGYZKYOSQOB-HNNXBMFYSA-N 0 0 437.957 0.739 1 30 ICEFRN N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1 ZINC000038576006 563098083 /nfs/dbraw/zinc/09/80/83/563098083.db2.gz DFFXGYZKYOSQOB-OAHLLOKOSA-N 0 0 437.957 0.739 1 30 in-vivo ICEFRN C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@H](OC(C)=O)[C@H](C)C[C@@H](O)[C@H]1O[C@@]1(C)[C@@H]2O ZINC000038656835 563098155 /nfs/dbraw/zinc/09/81/55/563098155.db2.gz JBZUUXNUAXEKGK-AZOCKGJASA-N 0 0 440.489 0.893 1 30 ICEFRN C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@H](c4ccc(F)cc4)O[C@H]32)c2nc(N)[nH]c(=O)c21 ZINC000038941120 563098592 /nfs/dbraw/zinc/09/85/92/563098592.db2.gz PKFQDQFSBJWYQJ-LBTDBDNISA-N 0 0 445.407 0.166 1 30 ICEFRN C=C(C(=O)O[C@H]1C[C@@]2(C)[C@H](O)CC[C@H](C=O)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21)[C@@H](O)COC(C)=O ZINC000039013392 563098737 /nfs/dbraw/zinc/09/87/37/563098737.db2.gz OTNZRRSVYLOHOL-WYOWWESVSA-N 0 0 436.457 0.472 1 30 biogenic ICEFRN CC[C@@H]1C[C@@H]1[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040380689 563099759 /nfs/dbraw/zinc/09/97/59/563099759.db2.gz YTHWUFHBFGDLOL-DLEMNGBYSA-N 0 0 445.468 0.083 1 30 ICEFRN CC[C@H]1C[C@@H]1[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040380690 563099804 /nfs/dbraw/zinc/09/98/04/563099804.db2.gz YTHWUFHBFGDLOL-KQLUNHJHSA-N 0 0 445.468 0.083 1 30 ICEFRN CC[C@@H]1C[C@H]1[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040380691 563099776 /nfs/dbraw/zinc/09/97/76/563099776.db2.gz YTHWUFHBFGDLOL-OVTJRCBCSA-N 0 0 445.468 0.083 1 30 ICEFRN CC[C@H]1C[C@H]1[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040380692 563099749 /nfs/dbraw/zinc/09/97/49/563099749.db2.gz YTHWUFHBFGDLOL-JBVROYJJSA-N 0 0 445.468 0.083 1 30 ICEFRN CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1cccc(F)c1)[C@@H]2O ZINC000040403970 563101065 /nfs/dbraw/zinc/10/10/65/563101065.db2.gz ZMIXFSYADLQNDI-YGIUYFIOSA-N 0 0 449.431 0.142 1 30 ICEFRN [NH3+][C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@H](CS)C(=O)[O-])Cc1ccccc1 ZINC000040407131 563101416 /nfs/dbraw/zinc/10/14/16/563101416.db2.gz AJOZKVQUUGUUPJ-CEXWTWQISA-N 0 0 444.557 0.966 1 30 ICEFRN CCOC(=O)/C(C)=C/C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040407894 563101556 /nfs/dbraw/zinc/10/15/56/563101556.db2.gz HLPFAACKLXTBNI-IRNFWFQNSA-N 0 0 429.425 0.824 1 30 ICEFRN CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@@]2(O1)[C@@H](O)[C@](OC)(C(=O)c1ccccc1)N[C@@H]2OC ZINC000040422921 563102457 /nfs/dbraw/zinc/10/24/57/563102457.db2.gz JDKUMTRVJDTZBM-WKQDSBMPSA-N 0 0 447.484 0.449 1 30 ICEFRN O=C(NO)[C@H](CCCNS(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccccc1 ZINC000040429524 563103309 /nfs/dbraw/zinc/10/33/09/563103309.db2.gz JCIYJOANUUNJFK-INIZCTEOSA-N 0 0 427.504 0.598 1 30 ICEFRN CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(C)[C@H](Sc3nnnn3C)S(=O)(=O)[C@H]12 ZINC000040466518 563103975 /nfs/dbraw/zinc/10/39/75/563103975.db2.gz PEJBEOQJTVSRTN-NUEKZKHPSA-N 0 0 435.487 0.397 1 30 ICEFRN N/C(CN1CCN(c2ccc(N3C[C@H](CNC(=O)C(F)F)OC3=O)cc2F)CC1)=N\O ZINC000040564211 563104707 /nfs/dbraw/zinc/10/47/07/563104707.db2.gz ZJLXEKGPTKYUHZ-LBPRGKRZSA-N 0 0 444.414 0.401 1 30 ICEFRN CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)([C@@H]3CO3)O[C@]12C ZINC000040741402 563106178 /nfs/dbraw/zinc/10/61/78/563106178.db2.gz WATWLDKGADRFCJ-PFNYWILCSA-N 0 0 426.506 0.733 1 30 ICEFRN CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OCC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040866593 563108799 /nfs/dbraw/zinc/10/87/99/563108799.db2.gz DGYTYNVFAHRUFK-CHZVKGAWSA-N 0 0 445.468 0.393 1 30 ICEFRN C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)/C(=C/COC(C)=O)CO)C[C@@]1(C)[C@H](O)CC[C@H](C=O)[C@H]21 ZINC000040873141 563109088 /nfs/dbraw/zinc/10/90/88/563109088.db2.gz MBXJTNWCNHRTMO-CCEUUYIBSA-N 0 0 436.457 0.474 1 30 ICEFRN CCCC[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040897507 563110681 /nfs/dbraw/zinc/11/06/81/563110681.db2.gz IGSDPOWPZMHWBE-BVCQXIBHSA-N 0 0 433.457 0.227 1 30 ICEFRN CSCC[C@H](NC(=O)N[C@@H](CS)C(=O)NC[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000040898060 563110745 /nfs/dbraw/zinc/11/07/45/563110745.db2.gz VBKKXTBNAIMPDT-ILXRZTDVSA-N 0 0 428.580 0.477 1 30 ICEFRN [NH3+][C@@H](CNC(=O)[C@H](CS)NC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])Cc1ccccc1 ZINC000040898200 563110768 /nfs/dbraw/zinc/11/07/68/563110768.db2.gz KYTVYAHITKWPQZ-QYZOEREBSA-N 0 0 444.557 0.966 1 30 ICEFRN CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1F)[C@@H]2O ZINC000040899435 563110849 /nfs/dbraw/zinc/11/08/49/563110849.db2.gz CMCMOKIZWKBEAS-XMCCHWNWSA-N 0 0 449.431 0.142 1 30 ICEFRN COc1ccc(CCC(=O)N2C[C@@H](NC(=O)c3cccnc3)C[C@H]2C(=O)NO)cc1OC ZINC000040899954 563110933 /nfs/dbraw/zinc/11/09/33/563110933.db2.gz KITOUJSPQKANAY-IRXDYDNUSA-N 0 0 442.472 0.936 1 30 ICEFRN Cc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)no1 ZINC000040915721 563111364 /nfs/dbraw/zinc/11/13/64/563111364.db2.gz YUFWMCBTTBQKCZ-OAZFKPDISA-N 0 0 438.484 0.934 1 30 ICEFRN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCOCC1)C(=O)[C@@]1(C)CO1 ZINC000040940520 563113583 /nfs/dbraw/zinc/11/35/83/563113583.db2.gz GPUNEORQKPNEDC-MZLICYQSSA-N 0 0 445.560 0.935 1 30 ICEFRN O=C(NO)[C@H](CCCCNS(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccccc1 ZINC000040953726 563114266 /nfs/dbraw/zinc/11/42/66/563114266.db2.gz HKMHBYGNETWHNU-KRWDZBQOSA-N 0 0 441.531 0.988 1 30 ICEFRN O=C(NCCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)NO)c1cccc(O)c1O ZINC000040955156 563114586 /nfs/dbraw/zinc/11/45/86/563114586.db2.gz ZLNAUTFUJJWCTD-ZDUSSCGKSA-N 0 0 433.417 0.713 1 30 ICEFRN O=C1CN(CCN2CCOCC2)C(=O)[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)N1 ZINC000040956629 563114777 /nfs/dbraw/zinc/11/47/77/563114777.db2.gz HEVVUWRHKWAMQG-NRFANRHFSA-N 0 0 427.482 0.096 1 30 ICEFRN O=C1CN(CCN2CCOCC2)C(=O)[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)N1 ZINC000040956632 563114728 /nfs/dbraw/zinc/11/47/28/563114728.db2.gz HEVVUWRHKWAMQG-OAQYLSRUSA-N 0 0 427.482 0.096 1 30 ICEFRN O=C(NO)[C@H](CNS(=O)(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1 ZINC000040976428 563115378 /nfs/dbraw/zinc/11/53/78/563115378.db2.gz HKDOGDQOXPWJEG-AWEZNQCLSA-N 0 0 435.430 0.096 1 30 ICEFRN O=C(NO)[C@@H](CNS(=O)(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1 ZINC000040976430 563115393 /nfs/dbraw/zinc/11/53/93/563115393.db2.gz HKDOGDQOXPWJEG-CQSZACIVSA-N 0 0 435.430 0.096 1 30 ICEFRN CCCCCCCCCCn1c2c(nc(N)[nH]c2=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O ZINC000043361905 563120207 /nfs/dbraw/zinc/12/02/07/563120207.db2.gz SMMABDRMNGZYGX-AZAGILFBSA-N 0 0 439.513 0.221 1 30 ICEFRN CCCCCCCCCCn1c2c(nc(N)[nH]c2=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O ZINC000043361907 563120200 /nfs/dbraw/zinc/12/02/00/563120200.db2.gz SMMABDRMNGZYGX-KDQZPGIASA-N 0 0 439.513 0.221 1 30 ICEFRN CCCCCCCCCCn1c2c(nc(N)[nH]c2=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O ZINC000043361909 563120197 /nfs/dbraw/zinc/12/01/97/563120197.db2.gz SMMABDRMNGZYGX-DRRHNWJESA-N 0 0 439.513 0.221 1 30 ICEFRN CCCCCCCCCCn1c2c(nc(N)[nH]c2=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O ZINC000043361911 563120168 /nfs/dbraw/zinc/12/01/68/563120168.db2.gz SMMABDRMNGZYGX-SCFUHWHPSA-N 0 0 439.513 0.221 1 30 ICEFRN N=C(NCCO)NN=Cc1c2ccccc2c(C=NNC(=N)NCCO)c2ccccc12 ZINC000043411463 563120274 /nfs/dbraw/zinc/12/02/74/563120274.db2.gz HMQKOKGLZBRBQK-OCHFTUDZSA-N 0 0 434.504 0.454 1 30 ICEFRN CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(=O)(=O)Nc2ccccc2)O1 ZINC000043664071 563121102 /nfs/dbraw/zinc/12/11/02/563121102.db2.gz CFUVPDYBSZVVJV-CXTNEJHOSA-N 0 0 437.448 0.267 1 30 ICEFRN O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000045253983 563126910 /nfs/dbraw/zinc/12/69/10/563126910.db2.gz YLTJCMLZAIRVFF-FHWLQOOXSA-N 0 0 445.520 0.420 1 30 ICEFRN O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)C1 ZINC000045258513 563127507 /nfs/dbraw/zinc/12/75/07/563127507.db2.gz JRJYBZYDJRBFTK-FHWLQOOXSA-N 0 0 428.489 0.997 1 30 ICEFRN CN(C)C(=O)O[C@H]1C[C@H](C(=O)NO)[C@@H](C(=O)N2CCN(c3ccccc3)CC2)N(C)C1 ZINC000045261621 563127800 /nfs/dbraw/zinc/12/78/00/563127800.db2.gz VPNMZNYQFRFELQ-BZSNNMDCSA-N 0 0 433.509 0.228 1 30 ICEFRN CC1(C)CC(=O)C2=C(C1)N=C1NN=C([C@H](O)[C@@H](O)[C@H](O)CO)N1[C@@H]2c1ccc(Cl)cc1 ZINC000045287480 563128488 /nfs/dbraw/zinc/12/84/88/563128488.db2.gz IUVQYDGKKPIYST-NRSFXHEJSA-N 0 0 448.907 0.688 1 30 ICEFRN CC1(C)CC(=O)C2=C(C1)N=C1NN=C([C@@H](O)[C@@H](O)[C@H](O)CO)N1[C@H]2c1ccc(Cl)cc1 ZINC000045299936 563129053 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C[C@@H](O)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C[C@@]2(C)O)C[C@@H](O)[C@@]1(O)[C@@H]([C@@H]2O[C@@H]2C1(C)C)[C@]3(C)O ZINC000095909674 291314831 /nfs/dbraw/zinc/31/48/31/291314831.db2.gz PTPFNNBWQYPEKV-XPBGWNPTSA-N 0 0 440.533 0.116 1 30 biogenic,in-vitro ICEFRN C=C(C(=O)O[C@@H]1C[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@@H](C=O)CC[C@@H](O)[C@]12C)[C@@H](O)COC(C)=O ZINC000095911949 291310046 /nfs/dbraw/zinc/31/00/46/291310046.db2.gz MWLUHYYEZNNPQE-IBKVZHCCSA-N 0 0 436.457 0.472 1 30 biogenic,in-vitro ICEFRN O=C(Nc1ccc(C2CC[NH2+]CC2)cn1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)[O-] ZINC000096168681 563195321 /nfs/dbraw/zinc/19/53/21/563195321.db2.gz LFBOSSBRDMMLPL-KBPBESRZSA-N 0 0 425.467 0.490 1 30 ICEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)c(N)nn4C)NC(=O)NC1=O)C2 ZINC000096173516 563195981 /nfs/dbraw/zinc/19/59/81/563195981.db2.gz FYIRGASZSQQNLR-HSZRJFAPSA-N 0 0 444.451 0.750 1 30 ICEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)c(=O)[nH]n4C)NC(=O)NC1=O)C2 ZINC000096173519 563195961 /nfs/dbraw/zinc/19/59/61/563195961.db2.gz YYHHTNFLRDIRJO-HSZRJFAPSA-N 0 0 445.435 0.873 1 30 ICEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(=O)[nH]n(C)c4c3)NC(=O)NC1=O)C2 ZINC000096173520 563195963 /nfs/dbraw/zinc/19/59/63/563195963.db2.gz BIVKESNWLPUQJF-HSZRJFAPSA-N 0 0 445.435 0.873 1 30 ICEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)[nH][nH]c4=O)NC(=O)NC1=O)C2 ZINC000096173521 563195954 /nfs/dbraw/zinc/19/59/54/563195954.db2.gz JYAFYSVNZMUUKS-JOCHJYFZSA-N 0 0 431.408 0.863 1 30 ICEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(N)nn(C)c4c3)NC(=O)NC1=O)C2 ZINC000096173522 563195970 /nfs/dbraw/zinc/19/59/70/563195970.db2.gz XCEQFNMMPTYJEH-HSZRJFAPSA-N 0 0 444.451 0.750 1 30 ICEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4cncn4)cc3)NC(=O)NC1=O)C2 ZINC000096173596 563195985 /nfs/dbraw/zinc/19/59/85/563195985.db2.gz OMAZILQNKVQPEO-HSZRJFAPSA-N 0 0 442.435 0.862 1 30 ICEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(OC)nc3OC)NC(=O)NC1=O)C2 ZINC000096173697 563195992 /nfs/dbraw/zinc/19/59/92/563195992.db2.gz GUOOARDVBFVSBV-JOCHJYFZSA-N 0 0 436.424 0.693 1 30 ICEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(N)n[nH]c4c3)NC(=O)NC1=O)C2 ZINC000096173703 563195987 /nfs/dbraw/zinc/19/59/87/563195987.db2.gz JPSFKRZRXRUYJN-JOCHJYFZSA-N 0 0 430.424 0.739 1 30 ICEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4[nH]nc(N)c4c3)NC(=O)NC1=O)C2 ZINC000096173704 563195979 /nfs/dbraw/zinc/19/59/79/563195979.db2.gz IPVXJEWAHXFHHP-JOCHJYFZSA-N 0 0 430.424 0.739 1 30 ICEFRN CC(C)[C@H](NC(=O)CN1c2ccc(Br)cc2C2(OCCO2)C1=O)C(=O)NO ZINC000096258372 563196566 /nfs/dbraw/zinc/19/65/66/563196566.db2.gz HPQNYUDCDSBCAB-AWEZNQCLSA-N 0 0 442.266 0.642 1 30 ICEFRN CN1C[C@@H](OC(=O)N2CCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000096308875 563197383 /nfs/dbraw/zinc/19/73/83/563197383.db2.gz KSBCPHOBEZMZNM-FHWLQOOXSA-N 0 0 445.520 0.372 1 30 ICEFRN CC1=CC2=C(CC3=C4C=C(C)OC=C4[C@H](O)[C@@](C)(O)C3=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1 ZINC000103237810 560052336 /nfs/dbraw/zinc/05/23/36/560052336.db2.gz NUEAJZBUQLVGMV-MLCQCVOFSA-N 0 0 428.437 0.995 1 30 biogenic,in-vitro ICEFRN CC1(C)[C@H]2C[C@@H]1C(=CN=Nc1nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(N)n1)CC2 ZINC000169341927 581091509 /nfs/dbraw/zinc/09/15/09/581091509.db2.gz QAOUTOTVCRWICO-FUCRMREVSA-N 0 0 429.481 0.410 1 30 ICEFRN CC#CCOc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)C[C@H]2C(=O)NO)cc1 ZINC000253640293 581093751 /nfs/dbraw/zinc/09/37/51/581093751.db2.gz YCIYENASUWAOBH-FQEVSTJZSA-N 0 0 444.513 0.864 1 30 ICEFRN C=CCN(C(=O)CNS(=O)(=O)c1ccccc1)[C@@H](C(=O)NCCOC)c1ccncc1 ZINC000006548528 562947281 /nfs/dbraw/zinc/94/72/81/562947281.db2.gz WMXBMCGEMUHLAQ-HXUWFJFHSA-N 0 0 446.529 0.878 3 30 ICEFRN C=CCN(C(=O)CNS(=O)(=O)c1ccccc1)[C@H](C(=O)NCCOC)c1ccncc1 ZINC000006548535 562947247 /nfs/dbraw/zinc/94/72/47/562947247.db2.gz WMXBMCGEMUHLAQ-FQEVSTJZSA-N 0 0 446.529 0.878 3 30 ICEFRN C=C(C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1 ZINC000013478611 562989149 /nfs/dbraw/zinc/98/91/49/562989149.db2.gz CJAYLWPHCVWFTG-ULYRPOKDSA-N 0 0 439.472 0.429 3 30 ICEFRN C=C(C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1 ZINC000013478613 562989123 /nfs/dbraw/zinc/98/91/23/562989123.db2.gz CJAYLWPHCVWFTG-ZWWNWMABSA-N 0 0 439.472 0.429 3 30 ICEFRN C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)NC2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000013656343 562999421 /nfs/dbraw/zinc/99/94/21/562999421.db2.gz DDEFUPKNVBHSSE-SRMJIJMDSA-N 0 0 425.441 0.846 3 30 ICEFRN CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)NC2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000013656360 562999440 /nfs/dbraw/zinc/99/94/40/562999440.db2.gz YWDQHUUPEMUKJY-IGMHASDESA-N 0 0 437.452 0.683 3 30 ICEFRN N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1 ZINC000020059756 563023493 /nfs/dbraw/zinc/02/34/93/563023493.db2.gz AXODPAQQLAXSFF-INIZCTEOSA-N 0 0 442.563 0.364 3 30 ICEFRN N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1 ZINC000020059758 563023488 /nfs/dbraw/zinc/02/34/88/563023488.db2.gz AXODPAQQLAXSFF-MRXNPFEDSA-N 0 0 442.563 0.364 3 30 ICEFRN COCCCn1c(=O)/c(=C\c2ccc(OC(F)F)c(OC)c2)s/c1=C(/C#N)C(N)=O ZINC000061887949 563147085 /nfs/dbraw/zinc/14/70/85/563147085.db2.gz WPXGPXDDUVBRQM-DWFDGKQZSA-N 0 0 439.440 0.545 3 30 ICEFRN COCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C ZINC000061922048 563149400 /nfs/dbraw/zinc/14/94/00/563149400.db2.gz ZETNCTBQDFCLHB-PASDCYSWSA-N 0 0 433.505 0.139 3 30 ICEFRN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2ncc(C#CC3CC3)cc2C1=O ZINC000061922538 563149413 /nfs/dbraw/zinc/14/94/13/563149413.db2.gz JELJHMZLDQOPAS-CLCXKQKWSA-N 0 0 435.546 0.955 3 30 ICEFRN