smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@@H]2[C@]1(C)[C@@H](O)CC[C@]2(C)O ZINC000103559750 291451176 /nfs/dbraw/zinc/45/11/76/291451176.db2.gz UOAWVEYDWZRBSY-STLKKOCNSA-N 0 0 468.543 1.411 1 0 biogenic,in-vitro JDAFRN CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@]12CC[C@]3(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000042876335 291452995 /nfs/dbraw/zinc/45/29/95/291452995.db2.gz ZMCHBXFQGYGBOK-PRKLWXFASA-N 0 0 468.631 1.965 1 0 biogenic,in-vitro JDAFRN CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000001125458 194035886 /nfs/dbraw/zinc/03/58/86/194035886.db2.gz UWZVEZQKYZYGLT-GOBJLOIFSA-N 0 0 489.509 1.849 3 0 JDAFRN CCN(C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C)c1cccc(C)c1 ZINC000008604093 519909865 /nfs/dbraw/zinc/90/98/65/519909865.db2.gz ZHSPQWCXEILQCX-UHFFFAOYSA-N 0 0 458.540 1.219 1 0 JDAFRN CC(=O)OC[C@@H]1O[C@]2(Cc3c(cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)O2)[C@H](O)[C@H]1O ZINC000095914411 560055639 /nfs/dbraw/zinc/05/56/39/560055639.db2.gz JPQIZNMBTLLOPM-NEKRIBJYSA-N 0 0 456.403 1.186 1 0 biogenic,in-vitro JDAFRN CC(C)CCc1ccc2[nH]c(CO)c(OC(=O)[C@@H]3O[C@@](O)(CO)[C@H](O)[C@H]3OCc3ccccc3)c2c1 ZINC000085569264 560069956 /nfs/dbraw/zinc/06/99/56/560069956.db2.gz FKYKOMJEMCVVFO-FCRYVSRXSA-N 0 0 498.552 1.966 1 0 biogenic,in-vitro JDAFRN COC(=O)N1c2c(ccc3c2OCO3)[C@@]23CCN(CCCC4=CC[C@]12[C@](O)(C(=O)OC)C4)C3=O ZINC000003960778 560191907 /nfs/dbraw/zinc/19/19/07/560191907.db2.gz HNAOVPOBPGXGMD-SMIHKQSGSA-N 0 0 470.478 1.629 1 0 biogenic,in-vitro JDAFRN O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ncccc1F ZINC000000591436 562918149 /nfs/dbraw/zinc/91/81/49/562918149.db2.gz MGZWBHMEJULRSQ-UHFFFAOYSA-N 0 0 468.823 1.585 1 0 JDAFRN NN1C(=O)C[C@@]2(C1=O)c1cc(F)ccc1C(=O)N(Cc1ccc(Br)cc1F)C2=O ZINC000000604718 562918645 /nfs/dbraw/zinc/91/86/45/562918645.db2.gz QTMJWZMASWZMSK-LJQANCHMSA-N 0 0 464.222 1.780 1 0 JDAFRN COc1ccc(S(=O)(=O)n2c(N)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1OC ZINC000000605561 562918745 /nfs/dbraw/zinc/91/87/45/562918745.db2.gz MTFLXEFXWLMMKN-UHFFFAOYSA-N 0 0 475.527 1.016 1 0 JDAFRN Cc1sc2ncn(CC(=O)NCC(=O)N3CCN(c4ccccc4F)CC3)c(=O)c2c1C ZINC000002924832 562926066 /nfs/dbraw/zinc/92/60/66/562926066.db2.gz OQHDXKFAPQJZFB-UHFFFAOYSA-N 0 0 457.531 1.679 3 0 JDAFRN CCCCn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)N2 ZINC000003262890 562926893 /nfs/dbraw/zinc/92/68/93/562926893.db2.gz FCFVDWXYOURYRI-AWEZNQCLSA-N 0 0 496.442 1.974 3 0 JDAFRN O=C1O[C@@H]([C@@H](O)Cn2ccc(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000003626403 562927430 /nfs/dbraw/zinc/92/74/30/562927430.db2.gz OBFNWLYGXWWMCZ-ICSRJNTNSA-N 0 0 450.447 1.468 1 0 JDAFRN NC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccco4)CC3)c(F)c2)C(=O)O1 ZINC000003818212 562929110 /nfs/dbraw/zinc/92/91/10/562929110.db2.gz UMXMTJRYTAJVKP-YXMMZVCTSA-N 0 0 473.530 1.939 1 0 JDAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4cccc(N)c4)CC3)c(F)c2)C(=O)O1 ZINC000003916282 562929757 /nfs/dbraw/zinc/92/97/57/562929757.db2.gz GHTFTPYRXZRRMO-SFHVURJKSA-N 0 0 491.545 1.380 1 0 JDAFRN CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000004034872 562931993 /nfs/dbraw/zinc/93/19/93/562931993.db2.gz ZNACLVGJZPGLHZ-OTWHNJEPSA-N 0 0 460.575 1.740 3 0 JDAFRN Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)sc2ncn(CC(=O)N3CCOCC3)c(=O)c12 ZINC000004057338 562932097 /nfs/dbraw/zinc/93/20/97/562932097.db2.gz QHNGMHHJCBMVFJ-UHFFFAOYSA-N 0 0 499.568 1.727 3 0 JDAFRN CCOC(=O)N1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)CC1 ZINC000004101871 562932463 /nfs/dbraw/zinc/93/24/63/562932463.db2.gz VWYNFDVYUUOYDB-UHFFFAOYSA-N 0 0 465.528 1.676 3 0 JDAFRN O=N/N=c1\o[n-][n+](CCc2ccccc2)c1Cc1/c(=N/N=O)o[n-][n+]1CCc1ccccc1 ZINC000005541589 562934094 /nfs/dbraw/zinc/93/40/94/562934094.db2.gz MFUZAVARFCWAHT-UHFFFAOYSA-P 0 0 450.459 1.344 1 0 JDAFRN Cc1cc(=O)[nH]c2cc(NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc12 ZINC000005542364 562934111 /nfs/dbraw/zinc/93/41/11/562934111.db2.gz OMELCXXTIBQUEY-QLFBSQMISA-N 0 0 487.557 1.698 1 0 JDAFRN CC(=O)O[C@@H]1CO[C@H](N2c3ccc(Br)cc3C(=O)C2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005836471 562935353 /nfs/dbraw/zinc/93/53/53/562935353.db2.gz PMESJDIHRZLQKM-MYZZLAAOSA-N 0 0 484.255 1.130 1 0 JDAFRN COc1cc([C@H]2c3cc4c(cc3[C@H](NS(C)(=O)=O)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000005882567 562935611 /nfs/dbraw/zinc/93/56/11/562935611.db2.gz MWFXNFJHEFQNFL-LYARXQMPSA-N 0 0 491.518 1.966 1 0 JDAFRN COc1cc(CCC(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc(OC)c1OC ZINC000006577618 562937751 /nfs/dbraw/zinc/93/77/51/562937751.db2.gz YHBLBIKNLLTWOU-UHFFFAOYSA-N 0 0 471.558 1.620 3 0 JDAFRN CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CCN(c2ccccc2F)CC1 ZINC000006577844 562937896 /nfs/dbraw/zinc/93/78/96/562937896.db2.gz MZHLTULCDFBZMC-NRFANRHFSA-N 0 0 490.557 1.922 3 0 aggregator JDAFRN O=C(C1CCC(CNc2c(=O)c(=O)c2N2CCOCC2)CC1)N1CCN(c2ccccc2)CC1 ZINC000006577651 562937900 /nfs/dbraw/zinc/93/79/00/562937900.db2.gz NOMQMLLWLQVCIJ-UHFFFAOYSA-N 0 0 466.582 1.686 3 0 JDAFRN O=C(c1ccc(N2CCCCS2(=O)=O)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1 ZINC000006578013 562937941 /nfs/dbraw/zinc/93/79/41/562937941.db2.gz XIMVMSLMNWMUJA-UHFFFAOYSA-N 0 0 486.598 1.206 3 0 aggregator JDAFRN OC[C@H]1O[C@@H](n2c(Nc3ccccc3)nc3c2ncnc3N2CCc3ccccc32)[C@H](O)[C@@H]1O ZINC000006745073 562938302 /nfs/dbraw/zinc/93/83/02/562938302.db2.gz AOFQWNWLLGZQNE-ZDXOVATRSA-N 0 0 460.494 1.876 1 0 JDAFRN C[C@H]1COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000008035579 562938765 /nfs/dbraw/zinc/93/87/65/562938765.db2.gz JFXCLQQSNIYFCK-GPHNJDIKSA-N 0 0 466.534 1.814 1 0 JDAFRN CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C ZINC000008035570 562938771 /nfs/dbraw/zinc/93/87/71/562938771.db2.gz UXFGDHMMNCODGO-IYLFNAGXSA-N 0 0 482.574 1.291 1 0 JDAFRN Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]2C)cc1 ZINC000008035560 562938793 /nfs/dbraw/zinc/93/87/93/562938793.db2.gz NGMCECBPHRTPDZ-UNEQBKFQSA-N 0 0 466.556 1.465 1 0 JDAFRN CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCc1ccc(OC)c(OC)c1 ZINC000008600216 562945475 /nfs/dbraw/zinc/94/54/75/562945475.db2.gz KSOBNIONIUVIBL-UHFFFAOYSA-N 0 0 452.529 1.378 1 0 JDAFRN COc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 ZINC000008603659 562946064 /nfs/dbraw/zinc/94/60/64/562946064.db2.gz YSEWWCDRPJKOPR-MRXNPFEDSA-N 0 0 459.524 1.857 1 0 JDAFRN Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1C ZINC000008604050 562946178 /nfs/dbraw/zinc/94/61/78/562946178.db2.gz GAGFYLJKGSFXOX-IBGZPJMESA-N 0 0 470.551 1.646 3 0 JDAFRN Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1 ZINC000008604058 562946202 /nfs/dbraw/zinc/94/62/02/562946202.db2.gz JVSJGVHAEZZYQP-GOSISDBHSA-N 0 0 456.524 1.337 3 0 JDAFRN Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1C ZINC000008604051 562946204 /nfs/dbraw/zinc/94/62/04/562946204.db2.gz GAGFYLJKGSFXOX-LJQANCHMSA-N 0 0 470.551 1.646 3 0 JDAFRN COc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1 ZINC000008604373 562946325 /nfs/dbraw/zinc/94/63/25/562946325.db2.gz AKKOWXCQWLIXDN-SFHVURJKSA-N 0 0 472.523 1.038 3 0 JDAFRN Cc1ccccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C ZINC000008691012 562954002 /nfs/dbraw/zinc/95/40/02/562954002.db2.gz ZATLNUVJIJNASP-GOSISDBHSA-N 0 0 456.524 1.337 3 0 JDAFRN COc1ccc(C(=O)N2C[C@]3(CC(c4ccc(Cl)cc4)=NO3)C[C@H]2C(=O)NCC(N)=O)cc1 ZINC000008691383 562954046 /nfs/dbraw/zinc/95/40/46/562954046.db2.gz WOFSSZFZDLZPHU-CVDCTZTESA-N 0 0 470.913 1.728 3 0 JDAFRN CN(Cc1ccco1)C(=O)Cn1cc(S(=O)(=O)N2CCCC2)c(S(=O)(=O)N2CCCC2)c1 ZINC000009266080 562955787 /nfs/dbraw/zinc/95/57/87/562955787.db2.gz XYROFXGCMLCEOP-UHFFFAOYSA-N 0 0 484.600 1.309 3 0 JDAFRN COc1ccc(CCNC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC ZINC000009662278 562956779 /nfs/dbraw/zinc/95/67/79/562956779.db2.gz YLSASQGFYNVMPI-KRWDZBQOSA-N 0 0 483.974 1.629 3 0 JDAFRN CCOC(=O)C1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc32)CC1 ZINC000009833366 562956969 /nfs/dbraw/zinc/95/69/69/562956969.db2.gz JRIAAWHTSGSACL-UHFFFAOYSA-N 0 0 492.532 1.926 3 0 JDAFRN O=C(COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)NCCN1C(=O)CSC1=O ZINC000009986255 562957039 /nfs/dbraw/zinc/95/70/39/562957039.db2.gz ITCCJERHFRXVPS-UHFFFAOYSA-N 0 0 495.510 1.595 3 0 JDAFRN CC(C)(C)NC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C(C)(C)C ZINC000010743327 562957232 /nfs/dbraw/zinc/95/72/32/562957232.db2.gz DLOABBOLLLVJJX-BQFCYCMXSA-N 0 0 479.622 1.219 1 0 JDAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2cccc(C(F)(F)F)c2)[C@H](O)[C@@H]1O ZINC000012405926 562960019 /nfs/dbraw/zinc/96/00/19/562960019.db2.gz GSAPQWYTYADBOD-MOROJQBDSA-N 0 0 495.418 1.244 1 0 JDAFRN CS(=O)(=O)N1c2ccccc2[C@@]2(Br)C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@@H]12 ZINC000012480636 562960318 /nfs/dbraw/zinc/96/03/18/562960318.db2.gz MAZOPCJVXNJHMI-OQRYQMPQSA-N 0 0 490.379 1.725 3 0 JDAFRN C[NH2+][C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)[P@@](=O)([O-])O)C(C)C ZINC000013368139 562962130 /nfs/dbraw/zinc/96/21/30/562962130.db2.gz QNWHLBSNWDAJMZ-HBMCJLEFSA-N 0 0 477.498 1.526 1 0 JDAFRN COC(=O)N1c2c(ccc3c2OCO3)[C@]23CC(=O)C[C@@]4(CCCN(C=O)[C@H]24)CC[C@@]13C(=O)OC ZINC000013431705 562962361 /nfs/dbraw/zinc/96/23/61/562962361.db2.gz JHZSPIZZIWORMX-QVGHQYEOSA-N 0 0 470.478 1.915 1 0 JDAFRN COc1cc2c(cc1OC)[C@]1(O)C(=O)c3c(O)cc4c(c3O[C@@H]1CO2)[C@@H](OC)[C@H](O)C(C)(C)O4 ZINC000013436907 562962414 /nfs/dbraw/zinc/96/24/14/562962414.db2.gz RTUABMSWXKMPKI-YQQRZQSNSA-N 0 0 474.462 1.853 1 0 biogenic,in-vitro JDAFRN O=CN(O)[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C(CO)CO ZINC000013471945 562965617 /nfs/dbraw/zinc/96/56/17/562965617.db2.gz WGXKBOQJZAHOOA-SFHVURJKSA-N 0 0 479.429 1.968 1 0 JDAFRN CNC(=O)COc1ccc(Cl)cc1CNC(=O)Cn1c(C)cc(C(F)(F)F)c(N)c1=O ZINC000013486980 562967553 /nfs/dbraw/zinc/96/75/53/562967553.db2.gz UOFMZACZPOXUCY-UHFFFAOYSA-N 0 0 460.840 1.852 1 0 JDAFRN COc1ccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1N ZINC000013487243 562967707 /nfs/dbraw/zinc/96/77/07/562967707.db2.gz GKZUHHBPQBDFLX-UHFFFAOYSA-N 0 0 465.495 1.820 1 0 JDAFRN O=C([O-])C[NH2+][C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCc2n[nH]cc2C1 ZINC000013488037 562968093 /nfs/dbraw/zinc/96/80/93/562968093.db2.gz JKYIDXULSOUUJY-UIFIKXQLSA-N 0 0 459.591 1.635 1 0 JDAFRN O=C1CN(CCN2CCOCC2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc4c(c3)OCO4)N12 ZINC000013489196 562968485 /nfs/dbraw/zinc/96/84/85/562968485.db2.gz UWXNCSGCKYFRGE-QFQXNSOFSA-N 0 0 488.544 1.914 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CCc2ncncc2C1 ZINC000013539192 562972997 /nfs/dbraw/zinc/97/29/97/562972997.db2.gz OKPYRSDAUVHFJI-IBGZPJMESA-N 0 0 481.578 1.810 1 0 JDAFRN CCCn1c2[nH]c(-c3cc(NC(=O)Cc4ccc(O)cc4)nn3C)nc2c(=O)n(CCC)c1=O ZINC000013559724 562975034 /nfs/dbraw/zinc/97/50/34/562975034.db2.gz CZHOSVTXNREANY-UHFFFAOYSA-N 0 0 465.514 1.994 1 0 JDAFRN COC(=O)[C@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000013559787 562975095 /nfs/dbraw/zinc/97/50/95/562975095.db2.gz DPVFGCGWVDNSQT-QWHCGFSZSA-N 0 0 484.527 1.361 1 0 JDAFRN COC(=O)[C@@H]1CSCc2cccc(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000013559773 562975120 /nfs/dbraw/zinc/97/51/20/562975120.db2.gz GWTCNWUWDXFHIQ-GJZGRUSLSA-N 0 0 452.529 1.950 1 0 JDAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3SCc2ccc(Br)cc2)[C@H](O)[C@@H]1O ZINC000013560338 562975344 /nfs/dbraw/zinc/97/53/44/562975344.db2.gz MGCMVGTZTCDFSS-LSCFUAHRSA-N 0 0 453.318 1.493 1 0 JDAFRN COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O ZINC000013573873 562975557 /nfs/dbraw/zinc/97/55/57/562975557.db2.gz QOLRTBQOJYJRIK-UHFFFAOYSA-N 0 0 470.570 1.713 3 0 JDAFRN CCOC(=O)C1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)CC1 ZINC000013574327 562975610 /nfs/dbraw/zinc/97/56/10/562975610.db2.gz GFOIMZVURSZDOT-UHFFFAOYSA-N 0 0 450.557 1.951 3 0 JDAFRN O=C(Cn1ccnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-n1cnnn1 ZINC000013579424 562975645 /nfs/dbraw/zinc/97/56/45/562975645.db2.gz BTYUOAOPWXAIHG-UHFFFAOYSA-N 0 0 467.440 1.134 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1-n1cnnn1 ZINC000013579432 562975680 /nfs/dbraw/zinc/97/56/80/562975680.db2.gz ZGHFGLSIHKWXQY-UHFFFAOYSA-N 0 0 493.549 1.391 1 0 JDAFRN NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1 ZINC000013588924 562977856 /nfs/dbraw/zinc/97/78/56/562977856.db2.gz WVAGWWGCPIPVSM-UHFFFAOYSA-N 0 0 474.568 1.129 1 0 JDAFRN CS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1 ZINC000013588922 562977882 /nfs/dbraw/zinc/97/78/82/562977882.db2.gz MCGRVFVQNGSVIY-UHFFFAOYSA-N 0 0 473.580 1.885 1 0 JDAFRN CC(=O)NN1C(=O)C[C@@]2(C1=O)c1ccccc1C(=O)N(Cc1ccc(Br)cc1F)C2=O ZINC000013601152 562978313 /nfs/dbraw/zinc/97/83/13/562978313.db2.gz JXIDWOSHWDRGRD-OAQYLSRUSA-N 0 0 488.269 1.819 1 0 JDAFRN O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1sc(Br)cc1Br ZINC000013604657 562978642 /nfs/dbraw/zinc/97/86/42/562978642.db2.gz YFJVHSAGAFZFQS-QXFUBDJGSA-N 0 0 468.123 1.431 1 0 JDAFRN OC[C@H]1O[C@@H](n2c3ncnc(Nc4ccccc4)c3nc2N2CCc3ccccc32)[C@H](O)[C@@H]1O ZINC000013643669 562980498 /nfs/dbraw/zinc/98/04/98/562980498.db2.gz RLAGTMPTZTWDKF-ZDXOVATRSA-N 0 0 460.494 1.876 1 0 JDAFRN CC(C)Oc1cccc2c1CCC[C@@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013649532 562981001 /nfs/dbraw/zinc/98/10/01/562981001.db2.gz AMMWWJNVNONGRF-WUASKDLJSA-N 0 0 455.515 1.715 1 0 JDAFRN CCCOc1ccc2c(c1)[C@@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CCC2 ZINC000013649511 562981035 /nfs/dbraw/zinc/98/10/35/562981035.db2.gz KBFKVYVKGVMQFS-GMDRLUGNSA-N 0 0 455.515 1.716 1 0 JDAFRN O=C1CC2(CC[C@H](O)C2)CC(=O)N1CCCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000013650163 562981101 /nfs/dbraw/zinc/98/11/01/562981101.db2.gz NZUDEYKEOCEUJH-SFHVURJKSA-N 0 0 488.610 1.214 1 0 JDAFRN O=C1CC2(CC[C@@H](O)C2)CC(=O)N1CC[C@H](O)CN1CCN(c2nsc3ccccc32)CC1 ZINC000013650176 562981242 /nfs/dbraw/zinc/98/12/42/562981242.db2.gz FEPIVRHFKXOYNY-MSOLQXFVSA-N 0 0 472.611 1.850 1 0 JDAFRN COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)C2CCC2)C3=N1 ZINC000013656322 562981892 /nfs/dbraw/zinc/98/18/92/562981892.db2.gz OBYZKQHBDBYZCL-GIIVHJRKSA-N 0 0 481.505 1.329 3 0 JDAFRN NC(=[NH2+])c1ccc(C2=NO[C@H](CC(=O)N[C@@H](CC(=O)[O-])C(=O)NC3C4CC5CC(C4)CC3C5)C2)cc1 ZINC000013763235 562990390 /nfs/dbraw/zinc/99/03/90/562990390.db2.gz ORUVMYFFAUIEFT-ZQYGGWERSA-N 0 0 495.580 1.754 1 0 JDAFRN CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@H](C)C(=O)C(F)(F)F)C(C)(C)C ZINC000013775851 562990804 /nfs/dbraw/zinc/99/08/04/562990804.db2.gz ATSSHNJAIAVZPM-DVOMOZLQSA-N 0 0 480.528 1.163 1 0 JDAFRN CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)C(F)(F)F)C(C)C)C(C)C)C(C)C ZINC000013775842 562990837 /nfs/dbraw/zinc/99/08/37/562990837.db2.gz ZMUXQSPYJHQGDH-TUUVXOQKSA-N 0 0 480.528 1.065 1 0 JDAFRN C[C@H](NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(F)(F)F ZINC000013775855 562990844 /nfs/dbraw/zinc/99/08/44/562990844.db2.gz BWZWWQQDZNDGJA-SGMGOOAPSA-N 0 0 496.527 1.525 1 0 JDAFRN CCCOc1ccc(NC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1 ZINC000013780809 562991918 /nfs/dbraw/zinc/99/19/18/562991918.db2.gz ALQXBWHXWIDDKS-GRXQJBFDSA-N 0 0 485.501 1.014 1 0 JDAFRN CC(=O)c1cc2n(c1)[C@]1(CC(=O)NC1=O)C(=O)N(Cc1ccc(Br)cc1F)C2=O ZINC000013781475 562992194 /nfs/dbraw/zinc/99/21/94/562992194.db2.gz BALNXAFGIVAPKK-IBGZPJMESA-N 0 0 462.231 1.517 1 0 JDAFRN OCc1ccccc1Sc1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013782071 562992302 /nfs/dbraw/zinc/99/23/02/562992302.db2.gz MHIZMOVQPBTCQK-FZGCSJHNSA-N 0 0 495.561 1.693 1 0 JDAFRN C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)NCCCN2CCCC2=O)cc1Cl)C(F)(F)F ZINC000013808767 562995604 /nfs/dbraw/zinc/99/56/04/562995604.db2.gz BDPATPOFNBRCCT-MRXNPFEDSA-N 0 0 471.885 1.883 1 0 JDAFRN COCCN1CC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1=O ZINC000013819378 562997169 /nfs/dbraw/zinc/99/71/69/562997169.db2.gz YRCROVCKXYLDOZ-RTWAWAEBSA-N 0 0 467.522 1.457 1 0 JDAFRN CC(C)C[C@H](NC(=O)COc1ccccc1Cc1ccccc1)C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000013819225 562997170 /nfs/dbraw/zinc/99/71/70/562997170.db2.gz YMYGKHWZVMKILN-ZYLNGJIFSA-N 0 0 454.523 1.937 1 0 JDAFRN CC(C)C[C@H](NC(=O)COc1ccc(Cc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819228 562997172 /nfs/dbraw/zinc/99/71/72/562997172.db2.gz AEXPADQHSRNWGZ-WATLYSKOSA-N 0 0 454.523 1.937 1 0 JDAFRN C[C@H](CO)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000013833386 563000430 /nfs/dbraw/zinc/00/04/30/563000430.db2.gz SSQONQKUEJFTBA-SQTZCGGWSA-N 0 0 498.649 1.337 1 0 JDAFRN O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)c1ccc(Br)cc1 ZINC000013860409 563002076 /nfs/dbraw/zinc/00/20/76/563002076.db2.gz BFAMJUVEWRCDMW-UHFFFAOYSA-N 0 0 452.330 1.478 1 0 JDAFRN NS(=O)(=O)c1cc(N2CCN(C[C@H](O)COc3cccc4c3CCC(=O)N4)CC2)ccc1Cl ZINC000013861222 563002360 /nfs/dbraw/zinc/00/23/60/563002360.db2.gz HNDXPQRTWBTPFI-INIZCTEOSA-N 0 0 495.001 1.434 1 0 JDAFRN CNC(=O)C(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O ZINC000013862596 563002946 /nfs/dbraw/zinc/00/29/46/563002946.db2.gz LPYMJMNMSVGMAZ-IBGZPJMESA-N 0 0 497.502 1.479 1 0 JDAFRN Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@H](Cc2ccccc2)C(=O)C(F)(F)C(N)=O)c1 ZINC000013862594 563002955 /nfs/dbraw/zinc/00/29/55/563002955.db2.gz LUAHLAHELOSEBD-GOSISDBHSA-N 0 0 483.475 1.218 1 0 JDAFRN O=C(NC[C@@H](O)C1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 ZINC000013979356 563005164 /nfs/dbraw/zinc/00/51/64/563005164.db2.gz ISZBFPJCHSOENQ-GOSISDBHSA-N 0 0 463.460 1.959 1 0 JDAFRN CC(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C ZINC000014949687 563006958 /nfs/dbraw/zinc/00/69/58/563006958.db2.gz ZQTYYGCYOOLVDM-BRFLTPSNSA-N 0 0 492.617 1.358 1 0 JDAFRN CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C ZINC000014949627 563006996 /nfs/dbraw/zinc/00/69/96/563006996.db2.gz KCCRNXUTMCTBJD-ATIWLJMLSA-N 0 0 492.617 1.358 1 0 JDAFRN C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3cc(Cl)ccc3o2)C1=O ZINC000014950110 563007086 /nfs/dbraw/zinc/00/70/86/563007086.db2.gz LHWFJBCPONIVNC-WFASDCNBSA-N 0 0 455.920 1.213 1 0 JDAFRN CC(C)N(CCO)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014949996 563007092 /nfs/dbraw/zinc/00/70/92/563007092.db2.gz RIQHMAOZARRSCE-YWZLYKJASA-N 0 0 482.002 1.990 1 0 JDAFRN COc1cc(F)c(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N ZINC000014950281 563007151 /nfs/dbraw/zinc/00/71/51/563007151.db2.gz AAOLDQJTTACKSD-UHFFFAOYSA-N 0 0 459.450 1.552 1 0 JDAFRN CN(C)C(=O)[C@@H](c1ccc(NS(=O)(=O)c2ccccc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 ZINC000014963908 563008624 /nfs/dbraw/zinc/00/86/24/563008624.db2.gz IKCRSTMIEXRFQJ-VDGAXYAQSA-N 0 0 462.547 1.557 1 0 JDAFRN C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3nc(Cl)ccc3s2)C1=O ZINC000014965174 563009042 /nfs/dbraw/zinc/00/90/42/563009042.db2.gz RWEHNUQJZCUXIC-RYUDHWBXSA-N 0 0 472.976 1.076 1 0 JDAFRN C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3ncc(Cl)cc3s2)C1=O ZINC000014965182 563009085 /nfs/dbraw/zinc/00/90/85/563009085.db2.gz STFCHVHDCAKEKC-AAEUAGOBSA-N 0 0 472.976 1.076 1 0 JDAFRN COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1 ZINC000014965949 563009164 /nfs/dbraw/zinc/00/91/64/563009164.db2.gz QCINIJBXZXYDNS-VMXHOPILSA-N 0 0 490.601 1.114 1 0 JDAFRN COC(=O)N[C@@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1 ZINC000014965954 563009203 /nfs/dbraw/zinc/00/92/03/563009203.db2.gz QCINIJBXZXYDNS-FKSLSLAPSA-N 0 0 490.601 1.114 1 0 JDAFRN CC(C)Cn1c2sc(Cc3c[nH]c4ncccc34)c(C(=O)N3C[C@H](O)CO3)c2c(=O)n(C)c1=O ZINC000014977631 563010675 /nfs/dbraw/zinc/01/06/75/563010675.db2.gz HMICMRQBKBXVSC-AWEZNQCLSA-N 0 0 483.550 1.633 1 0 JDAFRN CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1 ZINC000015937095 563012318 /nfs/dbraw/zinc/01/23/18/563012318.db2.gz YEGCXHFRXGIOFZ-UHFFFAOYSA-N 0 0 451.524 1.611 3 0 JDAFRN Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4ccccc4F)CC3)ccc21 ZINC000015936964 563012330 /nfs/dbraw/zinc/01/23/30/563012330.db2.gz ZNCJPMWXMZAUOJ-UHFFFAOYSA-N 0 0 462.503 1.288 3 0 JDAFRN C[C@@]12C(=O)N(CCO)CC(=O)N1[C@H](C=Cc1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000015941176 563012520 /nfs/dbraw/zinc/01/25/20/563012520.db2.gz YAQQZNHPFZAUKU-UJJKVFTNSA-N 0 0 459.502 1.310 3 0 JDAFRN CC(=O)O[C@@H]1CO[C@H](N2c3ccc(Br)cc3C(=O)C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017216476 563013827 /nfs/dbraw/zinc/01/38/27/563013827.db2.gz PMESJDIHRZLQKM-NWGLXNPWSA-N 0 0 484.255 1.130 1 0 JDAFRN Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)NCCN1CCOCC1)c1ccc(C(C)C)cc1 ZINC000020323102 563016041 /nfs/dbraw/zinc/01/60/41/563016041.db2.gz QQYYEVUOOKLAJM-UHFFFAOYSA-N 0 0 477.631 1.804 3 0 JDAFRN CCc1nn(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c2cc3occc3n21 ZINC000020416712 563016116 /nfs/dbraw/zinc/01/61/16/563016116.db2.gz LPGAALSKSJAAPV-UHFFFAOYSA-N 0 0 463.494 1.878 3 0 JDAFRN NS(=O)(=O)c1ccc(CCNC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1 ZINC000022412705 563016911 /nfs/dbraw/zinc/01/69/11/563016911.db2.gz PLFMKFFXJSZXFI-UHFFFAOYSA-N 0 0 482.562 1.453 3 0 JDAFRN CN1CCN([C@H](c2nnnn2C2CCCC2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000022866653 563017403 /nfs/dbraw/zinc/01/74/03/563017403.db2.gz LYUDNLUSRNWADG-NRFANRHFSA-N 0 0 451.531 1.738 3 0 JDAFRN COc1cccc(/C=C/C(=O)OCC(=O)NCCNC(=O)COC(=O)/C=C/c2cccc(OC)c2)c1 ZINC000023763105 563020288 /nfs/dbraw/zinc/02/02/88/563020288.db2.gz NPLSDOQWHYVQOP-WGDLNXRISA-N 0 0 496.516 1.749 3 0 JDAFRN COC(=O)c1ccc([C@@H](c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)N2CCOCC2)cc1 ZINC000025778078 563020549 /nfs/dbraw/zinc/02/05/49/563020549.db2.gz BGKUSLFKKXJYIO-NRFANRHFSA-N 0 0 464.522 1.386 3 0 JDAFRN COc1nsnc1N1CCN(C[C@@H](Cc2ccccc2)N(C)C(=O)N2CCOCC2)CC1 ZINC000026012586 563021772 /nfs/dbraw/zinc/02/17/72/563021772.db2.gz HTCSOQYXMWKJDF-LJQANCHMSA-N 0 0 460.604 1.664 1 0 JDAFRN COC(=O)Nc1nc2cc(C(=O)NCCNC(=O)c3ccc4[nH]c(NC(=O)OC)nc4c3)ccc2[nH]1 ZINC000026025767 563022027 /nfs/dbraw/zinc/02/20/27/563022027.db2.gz NWTVZRNTFVHUNT-UHFFFAOYSA-N 0 0 494.468 1.956 1 0 JDAFRN CC(C)C[C@@H](CO)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C ZINC000026028501 563022160 /nfs/dbraw/zinc/02/21/60/563022160.db2.gz YWWNWOIUUDYXKA-MDNUFGMLSA-N 0 0 499.656 1.981 1 0 JDAFRN NC(=[NH2+])c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NC(=O)OCCC(F)(F)F)C(=O)[O-])C2)cc1 ZINC000026169533 563023180 /nfs/dbraw/zinc/02/31/80/563023180.db2.gz CUUOTRGGAUPAFL-OCCSQVGLSA-N 0 0 473.408 1.102 1 0 JDAFRN CCCc1cc(=O)n(CCNC(C)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026178554 563023673 /nfs/dbraw/zinc/02/36/73/563023673.db2.gz QBEBNGNPTJGRME-UHFFFAOYSA-N 0 0 473.537 1.994 1 0 JDAFRN NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(C(=O)c2cnc3ccccc3c2)CC1 ZINC000026269751 563025048 /nfs/dbraw/zinc/02/50/48/563025048.db2.gz DWIRLLLWIBKLNA-QFIPXVFZSA-N 0 0 458.518 1.869 1 0 JDAFRN C[C@@H](C(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O)N(C)C(=O)OC(C)(C)C ZINC000026288310 563025598 /nfs/dbraw/zinc/02/55/98/563025598.db2.gz UIVHIMCRYDYFPT-BBRMVZONSA-N 0 0 473.482 1.556 1 0 JDAFRN Cc1cccc(CCC(=O)N2CCN(C(=O)N3C(=O)[C@H](CC4CC[NH2+]CC4)[C@H]3C(=O)[O-])CC2)c1 ZINC000026289668 563025680 /nfs/dbraw/zinc/02/56/80/563025680.db2.gz OSOVTHSUTDEIKI-IRLDBZIGSA-N 0 0 470.570 1.493 1 0 JDAFRN O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1 ZINC000026293024 563025791 /nfs/dbraw/zinc/02/57/91/563025791.db2.gz YQLJRFIRKRFVTO-XLIONFOSSA-N 0 0 485.516 1.486 1 0 JDAFRN CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](C[C@H]3CC[NH2+]C3)[C@H]2C(=O)[O-])CC1)C(C)C ZINC000026295271 563025910 /nfs/dbraw/zinc/02/59/10/563025910.db2.gz ZKVHWTKEMYQDEF-ZACQAIPSSA-N 0 0 452.552 1.452 1 0 JDAFRN CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2nnn(C(C)(C)C)c2=O)CC1 ZINC000026390911 563027160 /nfs/dbraw/zinc/02/71/60/563027160.db2.gz MKRIHQYBBHATDR-UHFFFAOYSA-N 0 0 458.563 1.646 1 0 JDAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4ccccc4N)CC3)c(F)c2)C(=O)O1 ZINC000026390804 563027174 /nfs/dbraw/zinc/02/71/74/563027174.db2.gz HOTIBUNQPTZRRL-KRWDZBQOSA-N 0 0 491.545 1.380 1 0 JDAFRN O=C([O-])[C@H](CNC(=O)c1cc2cc(C3CC[NH2+]CC3)sc2s1)NS(=O)(=O)c1cccnc1 ZINC000026477668 563028107 /nfs/dbraw/zinc/02/81/07/563028107.db2.gz UBYQAAFWURXABG-HNNXBMFYSA-N 0 0 494.620 1.986 1 0 JDAFRN CC(=O)SCCOP(=O)(OCCSC(C)=O)OC[C@H]1CC[C@H](n2ccc(=O)[nH]c2=O)O1 ZINC000026570074 563029975 /nfs/dbraw/zinc/02/99/75/563029975.db2.gz PIVYDOWNVLGEEG-GDBMZVCRSA-N 0 0 496.500 1.932 1 0 JDAFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1 ZINC000026576711 563030666 /nfs/dbraw/zinc/03/06/66/563030666.db2.gz DTQVQMXEHJCDSP-IBGZPJMESA-N 0 0 475.567 1.786 1 0 JDAFRN COC(=O)c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(SCC[NH+](C)C)s3)[n-]c2=O)cc1 ZINC000026578237 563031122 /nfs/dbraw/zinc/03/11/22/563031122.db2.gz ZJFMOOMOCJVHOS-MZGHLJKDSA-N 0 0 457.577 1.223 1 0 JDAFRN O=C([O-])[C@H](CNC(=O)[C@H]1CCCn2c(CCC3CC[NH2+]CC3)nnc21)NC(=O)OCc1ccccc1 ZINC000026579722 563031303 /nfs/dbraw/zinc/03/13/03/563031303.db2.gz NJHGFLNQVAIERE-PMACEKPBSA-N 0 0 498.584 1.584 1 0 JDAFRN CC(C)COC(=O)N[C@@H](CNC(=O)[C@H]1CCCn2c(/C=C/C3CC[NH2+]CC3)nnc21)C(=O)[O-] ZINC000026579895 563031412 /nfs/dbraw/zinc/03/14/12/563031412.db2.gz AFJXMMWPBLETCO-CSLAMCDYSA-N 0 0 462.551 1.120 1 0 JDAFRN OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3NN2CCCC[C@H]2c2ccccc2)[C@H](O)[C@@H]1O ZINC000026638502 563031496 /nfs/dbraw/zinc/03/14/96/563031496.db2.gz BMGCRYRNEQUYDH-SWQDORGXSA-N 0 0 460.922 1.645 1 0 JDAFRN CC(=O)Nc1ccc([C@H](O)CN2CCN(CCn3nc(Cl)ccc3=O)CC2)cc1Cl ZINC000026646538 563031861 /nfs/dbraw/zinc/03/18/61/563031861.db2.gz HWNZMQLFMHNSTJ-GOSISDBHSA-N 0 0 454.358 1.860 1 0 JDAFRN CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)N4CCN(C)CC4)ccc3nc2-1 ZINC000026649715 563031949 /nfs/dbraw/zinc/03/19/49/563031949.db2.gz XYLYYRGBPXOAFE-AREMUKBSSA-N 0 0 490.516 1.826 1 0 JDAFRN COC(=O)c1cc(/C=C/[C@@H]2C[C@H](SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[NH2+]2)on1 ZINC000026673922 563033493 /nfs/dbraw/zinc/03/34/93/563033493.db2.gz MVFIICWBKUPEBL-VOVXVDKUSA-N 0 0 463.512 1.092 1 0 JDAFRN COCCc1ccc(OC[C@@H](O)CN2CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)cc1 ZINC000026727485 563034075 /nfs/dbraw/zinc/03/40/75/563034075.db2.gz KGHMBTJPFPFRKU-QFIPXVFZSA-N 0 0 491.610 1.445 1 0 JDAFRN O=C([O-])C[C@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC3=[NH+]CCCN3)c2)C1)c1ccc2c(c1)OCO2 ZINC000026735118 563034403 /nfs/dbraw/zinc/03/44/03/563034403.db2.gz DRZSFOQHHTVBQV-APWZRJJASA-N 0 0 493.520 1.862 1 0 JDAFRN CCCS(=O)(=O)Nc1ccc(C)n(CC(=O)NC[C@@H]2CCc3nc(N)sc3C2)c1=O ZINC000026959567 563038102 /nfs/dbraw/zinc/03/81/02/563038102.db2.gz YRRYSSNLNRINCN-CYBMUJFWSA-N 0 0 453.590 1.268 1 0 JDAFRN CO[C@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS(=O)(=O)[C@@H]12 ZINC000027088101 563039398 /nfs/dbraw/zinc/03/93/98/563039398.db2.gz HSOYJNCYWBBDED-GMAHTHKFSA-N 0 0 485.514 1.748 1 0 JDAFRN CC(C)N1C(=O)c2ccccc2[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](O)c2cc(F)cc(F)c2)C(=O)N1C ZINC000027108581 563040519 /nfs/dbraw/zinc/04/05/19/563040519.db2.gz LSVTUWOGOWCXDN-MRFFXTKBSA-N 0 0 488.491 1.598 1 0 JDAFRN NC(N)=NOCCCOc1cc(Cl)cc(C(=O)N(CCN2CCOCC2)CC2CC2)c1 ZINC000027198755 563041306 /nfs/dbraw/zinc/04/13/06/563041306.db2.gz XSYAYGAFEMZIBD-UHFFFAOYSA-N 0 0 453.971 1.708 1 0 JDAFRN CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(OC)OC ZINC000027416367 563043590 /nfs/dbraw/zinc/04/35/90/563043590.db2.gz PVWAECRYPMJXPR-MSOLQXFVSA-N 0 0 465.547 1.527 1 0 JDAFRN O=C(CO)N1CC=C(c2c(F)cc(N3C[C@H](COc4cnsn4)OC3=O)cc2F)CC1 ZINC000027417979 563043672 /nfs/dbraw/zinc/04/36/72/563043672.db2.gz WCDSASCMFOHAKV-CYBMUJFWSA-N 0 0 452.439 1.829 1 0 JDAFRN Nc1nc(C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H]2O)nc(NC2Cc3ccccc3C2)n1 ZINC000027442708 563044447 /nfs/dbraw/zinc/04/44/47/563044447.db2.gz YSVLGSLFMTZEMY-PABCKOPISA-N 0 0 463.538 1.282 1 0 JDAFRN COC(=O)/C=C/c1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1 ZINC000027522195 563045128 /nfs/dbraw/zinc/04/51/28/563045128.db2.gz IBCKSPKRDXXGMT-BSBVCLQTSA-N 0 0 451.516 1.565 1 0 JDAFRN [NH3+][C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ncc(Br)s2)C1 ZINC000027642743 563048204 /nfs/dbraw/zinc/04/82/04/563048204.db2.gz JKFWLLNNVJTGKL-ZETCQYMHSA-N 0 0 454.281 1.979 1 0 JDAFRN COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5cccc(OC)c5O4)CC3)nc(N)c2cc1OC ZINC000027651129 563048616 /nfs/dbraw/zinc/04/86/16/563048616.db2.gz NVZBKRGBGINCDK-FQEVSTJZSA-N 0 0 481.509 1.726 1 0 JDAFRN COC(=O)[C@@H](C)N[P@@](=O)(OCCOCn1cnc2c1nc(N)[nH]c2=O)Oc1ccccc1 ZINC000027714538 563049997 /nfs/dbraw/zinc/04/99/97/563049997.db2.gz BETCLGGVEPGHNZ-CGRYZCQKSA-N 0 0 466.391 1.031 1 0 JDAFRN CN(c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)[O-])cc3)CC2)ccc1O)S(C)(=O)=O ZINC000027861515 563052181 /nfs/dbraw/zinc/05/21/81/563052181.db2.gz HEFLASZPSAGYOP-NRFANRHFSA-N 0 0 463.556 1.778 1 0 JDAFRN CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(C)C)C(C)C ZINC000027888438 563052847 /nfs/dbraw/zinc/05/28/47/563052847.db2.gz GYFYDANKVUKCLT-XWUOBKMESA-N 0 0 484.682 1.732 1 0 JDAFRN O=C([O-])[C@H](CNC(=O)c1ccc(CC[C@H]2CCCC[NH2+]2)cc1)NS(=O)(=O)c1ccccc1 ZINC000027979383 563053562 /nfs/dbraw/zinc/05/35/62/563053562.db2.gz QUBDAWYDRRQVKF-CTNGQTDRSA-N 0 0 459.568 1.923 1 0 JDAFRN CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN1CCOCC1 ZINC000027988133 563053890 /nfs/dbraw/zinc/05/38/90/563053890.db2.gz TYZMMQCZNRBREP-AREMUKBSSA-N 0 0 461.518 1.954 1 0 JDAFRN NC(=[NH2+])NCCCCC1=NO[C@H](CCC(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])C1 ZINC000028013091 563054850 /nfs/dbraw/zinc/05/48/50/563054850.db2.gz WSLNZIVXORIITA-MSOLQXFVSA-N 0 0 476.534 1.061 1 0 JDAFRN NC(=[NH2+])NCCCCC1=NO[C@@H](CCC(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])C1 ZINC000028013087 563054922 /nfs/dbraw/zinc/05/49/22/563054922.db2.gz WSLNZIVXORIITA-ROUUACIJSA-N 0 0 476.534 1.061 1 0 JDAFRN C[S@@](=O)CC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 ZINC000028018206 563055141 /nfs/dbraw/zinc/05/51/41/563055141.db2.gz QOUAKCSJKQEPLO-LJAQVGFWSA-N 0 0 454.618 1.298 1 0 JDAFRN CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(CCCNS(C)(=O)=O)c3)c(F)c2)C(=O)O1 ZINC000028093040 563055767 /nfs/dbraw/zinc/05/57/67/563055767.db2.gz FWBWFAIOWVGAMX-KRWDZBQOSA-N 0 0 452.508 1.560 1 0 JDAFRN NC(N)=[NH+]OCCOc1ccc2[nH]c(C(=O)NC[C@H](NC(=O)OCc3ccccc3)C(=O)[O-])cc2c1 ZINC000028351297 563061090 /nfs/dbraw/zinc/06/10/90/563061090.db2.gz BXXYQWYKAMPOKE-IBGZPJMESA-N 0 0 498.496 1.071 1 0 JDAFRN CCOc1ccc(CCC(=O)c2c(O)cc(CC)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000028385267 563063241 /nfs/dbraw/zinc/06/32/41/563063241.db2.gz ACMMSHORHBTOEZ-PRDVQWLOSA-N 0 0 476.522 1.348 1 0 JDAFRN CCOc1ccc(CCC(=O)c2c(O)cc(C)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000028385913 563063345 /nfs/dbraw/zinc/06/33/45/563063345.db2.gz RMQQQPQAVFICPZ-PFKOEMKTSA-N 0 0 462.495 1.094 1 0 JDAFRN O=C(NCCN1CCOCC1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21 ZINC000028460865 563064532 /nfs/dbraw/zinc/06/45/32/563064532.db2.gz GSEUYCFBUGHNEF-OAQYLSRUSA-N 0 0 499.593 1.546 1 0 JDAFRN CN(C)C(=O)[C@@H](c1ccc(-c2cccc(-n3cnnn3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 ZINC000028468229 563065141 /nfs/dbraw/zinc/06/51/41/563065141.db2.gz AFPXRCJVDFTWMT-JBACZVJFSA-N 0 0 451.506 1.399 1 0 JDAFRN CC(C)C(=O)O[C@@H]1[C@@H](Cc2ccccc2)C(=O)OC[C@H](NC(=O)c2ccc[nH]c2=O)C(=O)O[C@H]1C ZINC000028470956 563065401 /nfs/dbraw/zinc/06/54/01/563065401.db2.gz FFDHFHWFEQBSQA-LDTOTXGLSA-N 0 0 484.505 1.389 1 0 JDAFRN CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(nc3c(C)cccn32)c(=O)[nH]1 ZINC000028524068 563067075 /nfs/dbraw/zinc/06/70/75/563067075.db2.gz KLQSJPGBFVWQFD-UHFFFAOYSA-N 0 0 482.566 1.881 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCCc1cnc(N)s1 ZINC000028563556 563069037 /nfs/dbraw/zinc/06/90/37/563069037.db2.gz ZIXQCORQLAYMBC-UHFFFAOYSA-N 0 0 475.596 1.886 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC/C=C/c1cnc(N)s1 ZINC000028563641 563069052 /nfs/dbraw/zinc/06/90/52/563069052.db2.gz OBZQZGXCQBPTBO-VMPITWQZSA-N 0 0 473.580 1.967 1 0 JDAFRN CCc1ccc(C(=O)N[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)s1 ZINC000028571377 563071076 /nfs/dbraw/zinc/07/10/76/563071076.db2.gz CNASRNPJYNLAHE-PEVLUNPASA-N 0 0 485.511 1.123 1 0 JDAFRN COc1cc([C@@H](O)[C@@H](CO)Oc2c(OC)cc([C@@H]3OC[C@@H]4C(=O)OC[C@@H]43)cc2OC)ccc1O ZINC000028635195 563071734 /nfs/dbraw/zinc/07/17/34/563071734.db2.gz WXNHVUOGFJILRR-LLUOTROESA-N 0 0 476.478 1.752 1 0 JDAFRN COc1cccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCOCC4)ccc3c2=O)c1 ZINC000028641684 563072720 /nfs/dbraw/zinc/07/27/20/563072720.db2.gz OYDNGQKRYPYXRY-UHFFFAOYSA-N 0 0 452.511 1.199 1 0 JDAFRN CCC[C@H](NC(=O)[C@H]1[C@@H]2[C@H](CN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O ZINC000028643682 563073081 /nfs/dbraw/zinc/07/30/81/563073081.db2.gz XWQBVLITARLWBM-FDPKGLCPSA-N 0 0 494.633 1.748 1 0 JDAFRN [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1ccccn1)NCC(=O)[O-] ZINC000028706298 563075520 /nfs/dbraw/zinc/07/55/20/563075520.db2.gz NYKOPIYZICLSFY-RTWAWAEBSA-N 0 0 487.988 1.477 1 0 JDAFRN NC(=[NH2+])NCCC[C@@H](NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)[O-] ZINC000028707162 563075656 /nfs/dbraw/zinc/07/56/56/563075656.db2.gz IVISQVQWPLFQDL-HXUWFJFHSA-N 0 0 452.559 1.820 1 0 JDAFRN Cc1cc(C)cc([C@@H](CC(=O)[O-])NC(=O)CNC(=O)c2cc(O)cc(NC3=[NH+]C[C@@H](F)CN3)c2)c1 ZINC000028714314 563077638 /nfs/dbraw/zinc/07/76/38/563077638.db2.gz QCDPTZILQWUNEY-HXUWFJFHSA-N 0 0 485.516 1.780 1 0 JDAFRN C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c1c(F)cnc2-n1nccn1 ZINC000028826981 563082618 /nfs/dbraw/zinc/08/26/18/563082618.db2.gz ABWXAJAMZIXGLW-CQSZACIVSA-N 0 0 469.502 1.818 1 0 JDAFRN Cc1ncn(-c2nccc3c(S(=O)(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c32)n1 ZINC000028826973 563082633 /nfs/dbraw/zinc/08/26/33/563082633.db2.gz RYIOKBONSZPVHX-OAHLLOKOSA-N 0 0 465.539 1.987 1 0 JDAFRN C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c1c(F)cnc2-n1cncn1 ZINC000028826992 563082640 /nfs/dbraw/zinc/08/26/40/563082640.db2.gz IAXDMWLLSCYANC-AWEZNQCLSA-N 0 0 469.502 1.818 1 0 JDAFRN OC[C@@]12CO[C@@H]([C@H](n3cnc4c3ncnc4NCc3cccc(I)c3)O1)[C@@H]2O ZINC000028864985 563083598 /nfs/dbraw/zinc/08/35/98/563083598.db2.gz HDNRZMZGFPIXML-NONVJHHQSA-N 0 0 495.277 1.063 1 0 JDAFRN CCOC(=O)/C=C(\C)COc1ccc(C[C@@H]2CCCC[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 ZINC000028878167 563084555 /nfs/dbraw/zinc/08/45/55/563084555.db2.gz VZWRRTUUTOTJSI-SAKWYOPISA-N 0 0 494.581 1.493 1 0 JDAFRN COc1ccc(OC)c(C[C@@H]2CNC(=O)CN(S(=O)(=O)c3ccc(Cl)cc3)C2=O)c1 ZINC000028894384 563085491 /nfs/dbraw/zinc/08/54/91/563085491.db2.gz DKXFJTJXXBENIH-CQSZACIVSA-N 0 0 452.916 1.863 1 0 JDAFRN CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCN(C)CC3)cc3c1OCC3)[nH]c2=O ZINC000028895671 563085668 /nfs/dbraw/zinc/08/56/68/563085668.db2.gz JGLHNZQSQGEHCI-UHFFFAOYSA-N 0 0 472.571 1.147 1 0 JDAFRN COCc1c(O)c(C)c2c3c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]3C[C@@H](c1ccc(OC)cc1)O2 ZINC000028969915 563089621 /nfs/dbraw/zinc/08/96/21/563089621.db2.gz ZVRUQULOIBIROB-RTUURROFSA-N 0 0 490.505 1.637 1 0 JDAFRN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccc(O)cc1)[P@@](=O)([O-])O ZINC000029047957 563092587 /nfs/dbraw/zinc/09/25/87/563092587.db2.gz OOHHTYUAWYIPAM-LYARXQMPSA-N 0 0 493.497 1.361 1 0 JDAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3CSc2ccccc2Br)[C@H](O)[C@@H]1O ZINC000029057709 563093639 /nfs/dbraw/zinc/09/36/39/563093639.db2.gz FCDMSMFUAAYQPP-BNGXUDDSSA-N 0 0 453.318 1.493 1 0 JDAFRN Cn1c2cc(-c3ccc(OCC(=O)N4CCN(c5ccccn5)CC4)cc3)[nH]c2c(=O)n(C)c1=O ZINC000029058892 563093766 /nfs/dbraw/zinc/09/37/66/563093766.db2.gz COZXTLBZZGTRNN-UHFFFAOYSA-N 0 0 474.521 1.355 1 0 JDAFRN Cn1c2cc(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)[nH]c2c(=O)n(C)c1=O ZINC000029059892 563093810 /nfs/dbraw/zinc/09/38/10/563093810.db2.gz YFOHBZPJQXLDMO-UHFFFAOYSA-N 0 0 473.533 1.960 1 0 JDAFRN Cn1c2cc(-c3ccc(OCC(=O)N4CCN(c5ccc(O)cc5)CC4)cc3)[nH]c2c(=O)n(C)c1=O ZINC000029061497 563093996 /nfs/dbraw/zinc/09/39/96/563093996.db2.gz SJGDZSBNMDQWIZ-UHFFFAOYSA-N 0 0 489.532 1.666 1 0 JDAFRN COCCn1cc(-c2ccn[nH]2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O ZINC000029129111 563096620 /nfs/dbraw/zinc/09/66/20/563096620.db2.gz GYGWNQAEMBWBRJ-UHFFFAOYSA-N 0 0 478.513 1.792 1 0 JDAFRN CNC(=O)c1cc(F)ccc1CNC(=O)C1=NN2C(C1=O)C(=O)N(C)C[C@@H]2c1ccccc1 ZINC000029130032 563096917 /nfs/dbraw/zinc/09/69/17/563096917.db2.gz DMOIEJKJQWQDCI-QGZVFWFLSA-N 0 0 451.458 1.692 1 0 JDAFRN COC(=O)[C@@H]1CSCc2ccc(O)c(C)c2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000029322198 563100257 /nfs/dbraw/zinc/10/02/57/563100257.db2.gz JVLAJLWHSXWYCV-KGLIPLIRSA-N 0 0 468.528 1.655 1 0 JDAFRN CC(C)[NH2+]CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](C(=O)NCCC(=O)[O-])C1 ZINC000029346926 563101309 /nfs/dbraw/zinc/10/13/09/563101309.db2.gz YGGMQGBRIORTOU-QZTJIDSGSA-N 0 0 470.611 1.878 1 0 JDAFRN CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4N(C)c4ccccc43)O2)c(=O)[nH]c1=O ZINC000029399935 563102458 /nfs/dbraw/zinc/10/24/58/563102458.db2.gz YIZYYJUDHVJPME-BHDDXSALSA-N 0 0 476.533 1.777 1 0 JDAFRN COc1cc(Cc2cnc(N)nc2N)cc(OCCC[NH2+]CCC(=O)[O-])c1Br ZINC000029400939 563102461 /nfs/dbraw/zinc/10/24/61/563102461.db2.gz LYPFHNRKLDJOLS-UHFFFAOYSA-N 0 0 454.325 1.836 1 0 JDAFRN CS(=O)(=O)Nc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2CO)cc1 ZINC000029405150 563102835 /nfs/dbraw/zinc/10/28/35/563102835.db2.gz JNEFSQARWYKUMH-UHFFFAOYSA-N 0 0 472.495 1.988 1 0 JDAFRN Cc1nc[nH]c1CCNC(=O)CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O ZINC000029414994 563103544 /nfs/dbraw/zinc/10/35/44/563103544.db2.gz PEBFBKDFJUOSBZ-UHFFFAOYSA-N 0 0 496.014 1.778 1 0 JDAFRN O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)Nc1ccncn1 ZINC000029464139 563103951 /nfs/dbraw/zinc/10/39/51/563103951.db2.gz GFCOASLPAVORJU-UHFFFAOYSA-N 0 0 465.944 1.816 1 0 JDAFRN O=C(CN(CCN1CCOCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCCC1 ZINC000032303479 563109793 /nfs/dbraw/zinc/10/97/93/563109793.db2.gz TVUQEFPJFGSXJE-UHFFFAOYSA-N 0 0 473.553 1.089 3 0 JDAFRN COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c2c(O)c1OC ZINC000033913321 563111226 /nfs/dbraw/zinc/11/12/26/563111226.db2.gz CXVSHWFUBVZVSW-YPNBZCAISA-N 0 0 476.434 1.095 1 0 JDAFRN CCC(=O)[C@]12O[C@]3([C@@H]4C(=O)OCC[C@@H]41)N(C2=O)[C@H](c1ccccc1)C(C(=O)OC)=C(C)N3CC ZINC000034148401 563112250 /nfs/dbraw/zinc/11/22/50/563112250.db2.gz MGZXRQLZGGIKLA-NYGMSOKTSA-N 0 0 468.506 1.934 1 0 JDAFRN C[C@@H](C[C@@H](CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O)c1ncc(F)cn1 ZINC000034246508 563112714 /nfs/dbraw/zinc/11/27/14/563112714.db2.gz KLCHUAUMSZUJEX-KXBFYZLASA-N 0 0 469.514 1.617 1 0 JDAFRN Cc1cc(S(=O)(=O)N2CCN(C)CC2)c(C)cc1-c1cnc(N)c(C(=O)Nc2cccnc2)n1 ZINC000034252432 563112809 /nfs/dbraw/zinc/11/28/09/563112809.db2.gz QIQMSOAIXLCDMT-UHFFFAOYSA-N 0 0 481.582 1.926 1 0 JDAFRN CCN(SC(=S)N1CCOCC1)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000034717881 563114896 /nfs/dbraw/zinc/11/48/96/563114896.db2.gz COFMNXWJFPTENQ-JQWIXIFHSA-N 0 0 485.700 1.590 1 0 JDAFRN Cn1c2cc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c(=O)n(C)c1=O ZINC000034800778 563115336 /nfs/dbraw/zinc/11/53/36/563115336.db2.gz BZIYNOFERKYDGM-UHFFFAOYSA-N 0 0 493.589 1.739 1 0 JDAFRN CC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C[C@H]1CC(=O)NCc1ccc2c(c1)OCO2 ZINC000035272749 563119792 /nfs/dbraw/zinc/11/97/92/563119792.db2.gz PRXHAUDSZIOYDL-LJQANCHMSA-N 0 0 477.525 1.443 1 0 JDAFRN O[C@@H]1CCC[C@H]1Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSc2ccccc2F)[C@@H](O)[C@H]1O ZINC000035821063 563120453 /nfs/dbraw/zinc/12/04/53/563120453.db2.gz IZRXENCTXNMAMI-DIJFLQFKSA-N 0 0 461.519 1.702 1 0 in-man JDAFRN C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](CO)CC[C@]43O)C2)[C@@H](O)[C@@H](O)[C@H]1O ZINC000036107872 563122298 /nfs/dbraw/zinc/12/22/98/563122298.db2.gz PDHCFMSBVAKZJF-KOBSYVLXSA-N 0 0 468.631 1.965 1 0 JDAFRN CCCn1c2[nH]c(C34CCC(C(=O)N(C)CC(=O)OC)(CC3)CC4)nc2c(=O)n(CCC)c1=O ZINC000036124124 563122422 /nfs/dbraw/zinc/12/24/22/563122422.db2.gz BBAIDTHZIBWSIU-UHFFFAOYSA-N 0 0 473.574 1.930 1 0 JDAFRN CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c4ccccc4n([C@H]4CCOC4)c3=O)cc1C2 ZINC000036178004 563123399 /nfs/dbraw/zinc/12/33/99/563123399.db2.gz PDUHSGWCDRILIB-AVRWGWEMSA-N 0 0 475.505 1.422 1 0 JDAFRN Cn1c2cc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccncc5)CC4)cc3)[nH]c2c(=O)n(C)c1=O ZINC000036190459 563124224 /nfs/dbraw/zinc/12/42/24/563124224.db2.gz NZYKURUSWHZVOV-UHFFFAOYSA-N 0 0 494.577 1.134 1 0 JDAFRN Cc1ccc(C(=O)N[C@@H]2[C@@H](O)[C@@H](n3cnc4c3ncnc4NC3CCCC3)O[C@H]2CO)cc1 ZINC000036273285 563125198 /nfs/dbraw/zinc/12/51/98/563125198.db2.gz LDARQNUFKQRDEU-QQSSDERHSA-N 0 0 452.515 1.538 1 0 JDAFRN C[C@@H]1CN(S(=O)(=O)c2c(F)cccc2F)CCN1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000036379288 563127530 /nfs/dbraw/zinc/12/75/30/563127530.db2.gz IQOHQKZRPPEHQS-CYBMUJFWSA-N 0 0 474.507 1.820 3 0 JDAFRN C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCN1S(=O)(=O)c1c(F)cccc1F ZINC000036379290 563127548 /nfs/dbraw/zinc/12/75/48/563127548.db2.gz LPMSEYYMXZLHBX-CYBMUJFWSA-N 0 0 474.507 1.820 3 0 JDAFRN CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(C[C@@H]3CCCO3)C(=O)[C@@]12C ZINC000036389014 563129736 /nfs/dbraw/zinc/12/97/36/563129736.db2.gz GHPJFHVSFNKMSR-CUAVOGDASA-N 0 0 458.511 1.546 3 0 JDAFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1ccc(NC(=O)OCc2ccccc2)nc1=O ZINC000036389456 563129919 /nfs/dbraw/zinc/12/99/19/563129919.db2.gz VAPSJNHGYZRNPO-IBGZPJMESA-N 0 0 464.478 1.893 3 0 JDAFRN CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@@H]2OC(C)(C)O[C@@H]21 ZINC000036414334 563130036 /nfs/dbraw/zinc/13/00/36/563130036.db2.gz CHRCYXSEFJKYLY-YPIIOCQESA-N 0 0 497.549 1.277 1 0 JDAFRN CN(C(=O)CN1C(=O)N[C@](C)(c2ccc(C(N)=[NH2+])cc2)C1=O)[C@@H](CC(=O)[O-])c1ccccc1 ZINC000036445507 563130208 /nfs/dbraw/zinc/13/02/08/563130208.db2.gz JJRXRYQFMPKDBH-GAJHUEQPSA-N 0 0 451.483 1.412 1 0 JDAFRN CC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)NC[C@@H](N)C(=O)c1ccccc1 ZINC000038142988 563131545 /nfs/dbraw/zinc/13/15/45/563131545.db2.gz UJNYJCNZOKPMGG-MSOLQXFVSA-N 0 0 479.318 1.665 1 0 JDAFRN CCc1cnn([C@H]2C[C@@H](n3cnc4c3nc(N[C@H](CO)Cc3ccccc3)nc4N)[C@H](O)[C@@H]2O)c1 ZINC000038211439 563133191 /nfs/dbraw/zinc/13/31/91/563133191.db2.gz AWTFOQMQANRSHW-WRJHFWDFSA-N 0 0 478.557 1.091 1 0 JDAFRN CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000038885151 563135712 /nfs/dbraw/zinc/13/57/12/563135712.db2.gz YFGQIEGRPYIAKG-QMCAAQAGSA-N 0 0 475.454 1.201 1 0 JDAFRN Cc1ccc(S(=O)(=O)n2ccc(C[NH+]3CCN(c4ccc(Cl)nn4)CC3)c([O-])c2=O)cc1 ZINC000038911329 563135728 /nfs/dbraw/zinc/13/57/28/563135728.db2.gz WKOHXGUFCXFRQQ-UHFFFAOYSA-N 0 0 475.958 1.865 1 0 JDAFRN COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000040380048 563137429 /nfs/dbraw/zinc/13/74/29/563137429.db2.gz LOWXQBCGBQLZGC-URTHSMGSSA-N 0 0 478.494 1.070 1 0 JDAFRN O=C1c2ccccc2C(=O)N1[C@H]1CCC(=O)N(CSC(=S)[N-]CC[NH+]2CCCCC2)C1=O ZINC000040393633 563138533 /nfs/dbraw/zinc/13/85/33/563138533.db2.gz ZKWXGZQPYQLBIS-KRWDZBQOSA-N 0 0 474.608 1.851 1 0 JDAFRN Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N[C@@H]1Cc2c3ccccc3[nH]c2CN(CC(=O)[O-])C1=O ZINC000040394553 563138811 /nfs/dbraw/zinc/13/88/11/563138811.db2.gz CRPZPOFLOPEEFP-PZJWPPBQSA-N 0 0 464.522 1.514 1 0 JDAFRN COC[C@H]1O[C@@H](n2c(NCc3ccc(Cl)c(Cl)c3)nc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000040406529 563140179 /nfs/dbraw/zinc/14/01/79/563140179.db2.gz RYIGGQQHULYRSZ-LSCFUAHRSA-N 0 0 455.302 1.593 1 0 JDAFRN CC(C)(C)OC(=O)N[C@H]1CCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@H]3[C@@H](CN2C1=O)C3(C)C ZINC000040430216 563143564 /nfs/dbraw/zinc/14/35/64/563143564.db2.gz AKCCPOCDXXDMHH-HMDCTGQHSA-N 0 0 478.590 1.256 1 0 JDAFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)C(C)C)C(C)C ZINC000040514361 563145035 /nfs/dbraw/zinc/14/50/35/563145035.db2.gz PSHMHCYCCLTPFH-CMOCDZPBSA-N 0 0 491.629 1.576 1 0 JDAFRN COc1ccccc1C(=O)N1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000040556641 563145209 /nfs/dbraw/zinc/14/52/09/563145209.db2.gz MYBBPGFGNNIVFD-HSZRJFAPSA-N 0 0 457.481 1.911 1 0 JDAFRN Nc1ccn([C@@H]2O[C@H](CO[P@@]3(=O)OCC[C@H](c4ccc(Cl)cc4)O3)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000040576430 563146516 /nfs/dbraw/zinc/14/65/16/563146516.db2.gz KSSHBRBETYKACA-RSULADNTSA-N 0 0 473.806 1.401 1 0 JDAFRN Cc1cccc(N[C@]23c4ccc(C)cc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@@H]2[C@H](O)CO[C@@H]23)c1 ZINC000040818404 563148757 /nfs/dbraw/zinc/14/87/57/563148757.db2.gz OXXATFDWFBDKRZ-FSJWBMMXSA-N 0 0 466.534 1.461 1 0 JDAFRN COC(=O)CN[P@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 ZINC000040843540 563149102 /nfs/dbraw/zinc/14/91/02/563149102.db2.gz YVBYXJAHESZZER-PRSFHMQYSA-N 0 0 451.372 1.265 1 0 JDAFRN COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cnccn3)C[C@@]12C ZINC000040848461 563149597 /nfs/dbraw/zinc/14/95/97/563149597.db2.gz MXJDSXIGQPDISA-KEXDCPCXSA-N 0 0 472.494 1.707 1 0 JDAFRN CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000040891572 563152994 /nfs/dbraw/zinc/15/29/94/563152994.db2.gz YOJBVDOLDVVFSO-YSIASYRMSA-N 0 0 479.599 1.990 1 0 JDAFRN [NH3+][C@@H](CC(=O)N1N=CC[C@H]1C(=O)NCc1ccc(C(=O)[O-])cc1)Cc1cc(F)c(F)cc1F ZINC000040893288 563153458 /nfs/dbraw/zinc/15/34/58/563153458.db2.gz GHYNSLVEBJCKPG-BEFAXECRSA-N 0 0 462.428 1.965 1 0 JDAFRN CN1C(=O)[C@H](O)[C@H](O)[C@H]1CN[C@@H](COC(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000040916920 563155705 /nfs/dbraw/zinc/15/57/05/563155705.db2.gz LKHOPRZQBRZOTI-WJFTUGDTSA-N 0 0 463.328 1.499 1 0 JDAFRN O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)N2CCOCC2)CC1 ZINC000040972315 563161167 /nfs/dbraw/zinc/16/11/67/563161167.db2.gz UXTPPELPUVQBLA-UHFFFAOYSA-N 0 0 479.512 1.863 1 0 JDAFRN CC(=O)OC[C@]1([C@H]2Cc3oc(cc3C=O)[C@H]3O[C@]3(C)C[C@@H]3OC(=O)[C@]4(O[C@@H]34)[C@H](OC(C)=O)C2)CO1 ZINC000042875967 563163022 /nfs/dbraw/zinc/16/30/22/563163022.db2.gz MDDFLFJJQIKZRR-HNXFQZLOSA-N 0 0 490.461 1.201 1 0 JDAFRN CC(=O)OC[C@@]1([C@H]2Cc3oc(cc3C=O)[C@H]3O[C@]3(C)C[C@@H]3OC(=O)[C@]4(O[C@@H]34)[C@H](OC(C)=O)C2)CO1 ZINC000042875971 563163045 /nfs/dbraw/zinc/16/30/45/563163045.db2.gz MDDFLFJJQIKZRR-BILVFXCESA-N 0 0 490.461 1.201 1 0 JDAFRN NC(=[NH2+])NCCCCNC(=O)Oc1c(Br)cc(O)c(CC(=O)[O-])c1Br ZINC000042889087 563163378 /nfs/dbraw/zinc/16/33/78/563163378.db2.gz XFAYUCCPAGOBFN-UHFFFAOYSA-N 0 0 482.129 1.896 1 0 JDAFRN CC(C)OC(=O)[C@H](C)N[P@](=O)(OCCOCn1cnc2c1nc(N)[nH]c2=O)Oc1ccccc1 ZINC000042989796 563163961 /nfs/dbraw/zinc/16/39/61/563163961.db2.gz WHKGMFHCWIYDDP-JDPOQZCSSA-N 0 0 494.445 1.809 1 0 JDAFRN CCOCCCN(C(C)=O)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000043010321 563164035 /nfs/dbraw/zinc/16/40/35/563164035.db2.gz KBZNRIRXODBQRN-GOTSBHOMSA-N 0 0 484.682 1.656 1 0 JDAFRN COc1cnc(-n2ccnn2)c2[nH]cc(S(=O)(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c21 ZINC000043012952 563164260 /nfs/dbraw/zinc/16/42/60/563164260.db2.gz APAHKLFCIXVLRR-OAHLLOKOSA-N 0 0 481.538 1.687 1 0 JDAFRN CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(C[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1 ZINC000043067852 563166141 /nfs/dbraw/zinc/16/61/41/563166141.db2.gz BKPYBWZBDIXYGS-MRXNPFEDSA-N 0 0 478.366 1.911 1 0 JDAFRN Cn1c(=O)cc(NCCC[NH+]2CCC(Oc3ccc(Cl)cc3C(=O)[O-])CC2)n(C)c1=O ZINC000043121633 563167604 /nfs/dbraw/zinc/16/76/04/563167604.db2.gz XPYYQHFSTUXSTG-UHFFFAOYSA-N 0 0 450.923 1.781 1 0 JDAFRN C[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2ccc(NC(=S)NCCO)cc2)n1 ZINC000043201862 563168578 /nfs/dbraw/zinc/16/85/78/563168578.db2.gz IKTUOUAOGSCKIL-HNNXBMFYSA-N 0 0 493.655 1.927 1 0 JDAFRN CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(N)nc4)nc(N4CCOCC4)c3s2)CC1 ZINC000044460363 563172884 /nfs/dbraw/zinc/17/28/84/563172884.db2.gz JEHTXQHLTKVUGY-UHFFFAOYSA-N 0 0 489.627 1.249 1 0 in-vitro JDAFRN CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3nccc4n[nH]cc43)C[C@H]2C)cn1 ZINC000045244980 563181475 /nfs/dbraw/zinc/18/14/75/563181475.db2.gz CMKHEDIXVQQCOC-KGLIPLIRSA-N 0 0 453.503 1.226 1 0 JDAFRN CCNC(=O)[C@@H]1[C@H](CO)[C@@H](O)c2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 ZINC000045245316 563181664 /nfs/dbraw/zinc/18/16/64/563181664.db2.gz WZRFFNOYJOXQHW-RGXPITOMSA-N 0 0 459.495 1.981 1 0 JDAFRN CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3nccc4nc[nH]c43)C[C@H]2C)cn1 ZINC000045254134 563182298 /nfs/dbraw/zinc/18/22/98/563182298.db2.gz XEKOYBDMUHMXBJ-KGLIPLIRSA-N 0 0 453.503 1.226 1 0 JDAFRN Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)[C@H](O)CO)c1=O ZINC000045288795 563184583 /nfs/dbraw/zinc/18/45/83/563184583.db2.gz PRZKVPSEKMHFIS-LJQANCHMSA-N 0 0 464.444 1.805 1 0 JDAFRN CCOc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1 ZINC000045317696 563187600 /nfs/dbraw/zinc/18/76/00/563187600.db2.gz DYQDTPMXENABAW-ZQGJOIPISA-N 0 0 450.915 1.795 1 0 JDAFRN Cc1cccc(-c2nnc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)s2)n1 ZINC000045338725 563190910 /nfs/dbraw/zinc/19/09/10/563190910.db2.gz XXVZNRFVFGTJQM-PKOFMYQESA-N 0 0 463.943 1.668 1 0 JDAFRN O=C(CN(c1ncnc2c1ncn2[C@@H]1CCCCO1)C1CC1)N[C@@H](CO)C(=O)OCc1ccccc1 ZINC000045348664 563191484 /nfs/dbraw/zinc/19/14/84/563191484.db2.gz TYKCKYNQSXXPPH-FPOVZHCZSA-N 0 0 494.552 1.715 1 0 JDAFRN CN(CCc1cccs1)C(=O)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2Cl)CC1 ZINC000045384641 563194300 /nfs/dbraw/zinc/19/43/00/563194300.db2.gz NHBXIJFNMFCNOK-RTBURBONSA-N 0 0 451.976 1.473 1 0 JDAFRN C[C@H]1OC(=O)[C@H](Cc2ccccc2)[C@@H](O)[C@H](C)OC(=O)[C@H]1NC(=O)c1cccc(NC=O)c1O ZINC000045506254 563196482 /nfs/dbraw/zinc/19/64/82/563196482.db2.gz JWALONHVQNKYEL-FQUQYDMUSA-N 0 0 470.478 1.156 1 0 JDAFRN Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(NCC(c2ccccc2)c2ccccc2)n1 ZINC000048999526 563196867 /nfs/dbraw/zinc/19/68/67/563196867.db2.gz DWLRQCKPLTUZSI-CFKGEZKQSA-N 0 0 462.510 1.264 1 0 JDAFRN O=S(=O)(c1ccccc1)c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(NC2CCCCC2)n1 ZINC000049000101 563196981 /nfs/dbraw/zinc/19/69/81/563196981.db2.gz DCPXXCCKQYLVLK-QTQZEZTPSA-N 0 0 489.554 1.015 1 0 JDAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3NCC2c3ccccc3CCc3ccccc32)[C@H](O)[C@@H]1O ZINC000049016843 563197413 /nfs/dbraw/zinc/19/74/13/563197413.db2.gz QKVJNSCEBMJEIJ-HUBRGWSESA-N 0 0 473.533 1.780 1 0 JDAFRN CCNC(=O)[C@H]1O[C@H](n2cnc3c2ncnc3NC(=O)c2ccc(Cl)cc2Cl)[C@H](O)[C@@H]1O ZINC000049018005 563197450 /nfs/dbraw/zinc/19/74/50/563197450.db2.gz CHYFGFQESCBVCA-LJPSSGMGSA-N 0 0 481.296 1.141 1 0 JDAFRN Cc1cc(=O)oc2c1ccc1c2C(=O)C(CN2CCN(C)CC2)(CN2CCN(C)CC2)CO1 ZINC000049045355 563199241 /nfs/dbraw/zinc/19/92/41/563199241.db2.gz YQXWQZJYTUXVTP-UHFFFAOYSA-N 0 0 454.571 1.158 1 0 JDAFRN COc1nc(OS(C)(=O)=O)c(C(=O)c2ccc(Cl)cc2)c(OS(C)(=O)=O)c1OC ZINC000049046996 563199509 /nfs/dbraw/zinc/19/95/09/563199509.db2.gz FRTSZEZTXQBEAU-UHFFFAOYSA-N 0 0 465.889 1.660 1 0 JDAFRN COc1cc(/C=C/CSc2ncnc3c2cnn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc(OC)c1OC ZINC000049049987 563199942 /nfs/dbraw/zinc/19/99/42/563199942.db2.gz YDUVAZPGINDTDC-DNHYZCLESA-N 0 0 490.538 1.269 1 0 JDAFRN COC(=O)c1nc(Nc2ccc(C)cc2)nn1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049066779 563200628 /nfs/dbraw/zinc/20/06/28/563200628.db2.gz FKDUQDKWUYDVKY-SOAMZJECSA-N 0 0 490.469 1.441 1 0 JDAFRN COC(=O)c1nc(Nc2cccc(C)c2)nn1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049066804 563200721 /nfs/dbraw/zinc/20/07/21/563200721.db2.gz YFHVAUJVJPZCJK-SOAMZJECSA-N 0 0 490.469 1.441 1 0 JDAFRN CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1 ZINC000049071672 563201371 /nfs/dbraw/zinc/20/13/71/563201371.db2.gz ZRLDSLVOXWXKGN-ZQGJOIPISA-N 0 0 450.553 1.925 1 0 JDAFRN CC(=O)c1c(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)cccc1N1CCN(C)CC1 ZINC000049088985 563201784 /nfs/dbraw/zinc/20/17/84/563201784.db2.gz AWRGMQGBSTVGKQ-UHFFFAOYSA-N 0 0 460.542 1.773 1 0 JDAFRN Nc1nc(N[C@@H](Cc2ccccc2)c2ccccc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049089986 563202046 /nfs/dbraw/zinc/20/20/46/563202046.db2.gz QIIRQHSENRAHLX-LBPXZUMPSA-N 0 0 462.510 1.416 1 0 JDAFRN CCNC(=O)[C@H]1O[C@H](n2cnc3c2ncnc3NC(=O)Nc2cccc(C(F)(F)F)c2)[C@H](O)[C@@H]1O ZINC000049110780 563202213 /nfs/dbraw/zinc/20/22/13/563202213.db2.gz GSAPQWYTYADBOD-AHXJXLJNSA-N 0 0 495.418 1.244 1 0 JDAFRN O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(n2cc[nH]c2=O)CC1 ZINC000049111488 563202318 /nfs/dbraw/zinc/20/23/18/563202318.db2.gz TXUVIESZBVSZPU-LJQANCHMSA-N 0 0 463.943 1.981 1 0 JDAFRN CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)NCc1ccccc1 ZINC000049111758 563202337 /nfs/dbraw/zinc/20/23/37/563202337.db2.gz XFGZJLNUHYUEDC-GTAWCEEGSA-N 0 0 465.591 1.716 1 0 JDAFRN COC(=O)c1nc(Nc2ccccc2)nn1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049125659 563202947 /nfs/dbraw/zinc/20/29/47/563202947.db2.gz OESLTZOBXKZZCS-YWTNHNAXSA-N 0 0 476.442 1.132 1 0 JDAFRN CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccncc4)nc(N4CCOCC4)c3s2)CC1 ZINC000049525677 563202989 /nfs/dbraw/zinc/20/29/89/563202989.db2.gz MTCQVCCBRHUPNZ-UHFFFAOYSA-N 0 0 474.612 1.667 1 0 JDAFRN Cc1ccc(S(=O)(=O)C[C@H](c2c(N)nc(=O)[nH]c2N)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000049694972 563203190 /nfs/dbraw/zinc/20/31/90/563203190.db2.gz BTAMEIAICUEANF-MRXNPFEDSA-N 0 0 462.553 1.384 1 0 JDAFRN CN(C)S(=O)(=O)c1ccc(Nc2nc(NCCc3c[nH]cn3)nc3cc[nH]c(=O)c32)cc1 ZINC000049744794 563203248 /nfs/dbraw/zinc/20/32/48/563203248.db2.gz GDGSLIDPPZOZFS-AWEZNQCLSA-N 0 0 454.516 1.595 1 0 JDAFRN CCCCNCC(=O)O[C@H]1[C@]23O[C@H]2C[C@H]2C4=C(CC[C@@H]2[C@@]32O[C@H]2[C@@H]2O[C@@]21C(C)C)C(=O)OC4 ZINC000049763185 563203432 /nfs/dbraw/zinc/20/34/32/563203432.db2.gz AZBQEDNRBPEONY-LOGPOTQBSA-N 0 0 459.539 1.654 1 0 JDAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)[C@@H]4CC(c5ccco5)=NO4)CC3)c(F)c2)C(=O)O1 ZINC000049784462 563203688 /nfs/dbraw/zinc/20/36/88/563203688.db2.gz UMIRETWRDWMOMJ-JTSKRJEESA-N 0 0 499.499 1.722 1 0 JDAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)[C@H]4CC(c5ccco5)=NO4)CC3)c(F)c2)C(=O)O1 ZINC000049784463 563203696 /nfs/dbraw/zinc/20/36/96/563203696.db2.gz UMIRETWRDWMOMJ-HTAPYJJXSA-N 0 0 499.499 1.722 1 0 JDAFRN CC(=O)Nc1nc2c(ncn2[C@H]2O[C@H](O)[C@@H](O)[C@H]2O)c(OC(c2ccccc2)c2ccccc2)n1 ZINC000049793205 563203961 /nfs/dbraw/zinc/20/39/61/563203961.db2.gz ISGMTEKZLCNMQR-PNQHUFSXSA-N 0 0 477.477 1.522 1 0 JDAFRN CC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](O)[C@@H](O)[C@H]2O)c(OC(c2ccccc2)c2ccccc2)n1 ZINC000049793206 563203986 /nfs/dbraw/zinc/20/39/86/563203986.db2.gz ISGMTEKZLCNMQR-FKKSXTGDSA-N 0 0 477.477 1.522 1 0 JDAFRN COc1cc(O)c(C(=O)CCc2ccc3occc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000049802591 563204036 /nfs/dbraw/zinc/20/40/36/563204036.db2.gz GKOUDXMHVGXZQX-PFKOEMKTSA-N 0 0 474.462 1.141 1 0 JDAFRN CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C(=O)[C@]2(C)[C@H]1c1ccc(=O)oc1 ZINC000049802738 563204076 /nfs/dbraw/zinc/20/40/76/563204076.db2.gz AKMUMYGVUCYWMD-XNHPCSCASA-N 0 0 474.550 1.933 1 0 JDAFRN CCOC(=O)c1cn(C[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@H](SCC)[C@@H]2SCC)nn1 ZINC000053294956 563205633 /nfs/dbraw/zinc/20/56/33/563205633.db2.gz MSZLQJOZLRZDHT-KCYZZUKISA-N 0 0 469.589 1.454 1 0 JDAFRN COc1ccc(S(=O)(=O)N2CCN(Cc3nc4cccc5c(=O)[nH]nc([nH]3)c45)CC2)cc1 ZINC000059277941 563209006 /nfs/dbraw/zinc/20/90/06/563209006.db2.gz XBLPJYARGFIYBQ-UHFFFAOYSA-N 0 0 454.512 1.315 1 0 JDAFRN CCOC(=O)/C=c1/s/c(=C\c2c(OC)ccc3ccccc32)c(=O)n1CC(=O)NC[C@H]1CCCO1 ZINC000061868514 563209594 /nfs/dbraw/zinc/20/95/94/563209594.db2.gz LOZNKRXXJGRBGK-IVHCGLQFSA-N 0 0 496.585 1.539 3 0 JDAFRN O=C(Nc1cccc(Cl)c1)c1ccc2sc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1 ZINC000061906312 563210463 /nfs/dbraw/zinc/21/04/63/563210463.db2.gz XGQFTZKRHRMLPE-PLLDYVMSSA-N 0 0 450.900 1.717 3 0 JDAFRN CCOCC[C@@]1(Oc2ccc(Oc3ccc(-n4cnnc4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O ZINC000101035009 581096487 /nfs/dbraw/zinc/09/64/87/581096487.db2.gz KSGNBXMXFPLVKJ-CVDCTZTESA-N 0 0 465.466 1.157 1 0 JDAFRN CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4cc[nH]n4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O ZINC000101034956 581096490 /nfs/dbraw/zinc/09/64/90/581096490.db2.gz SLUQTAQKAIYNRS-HYBUGGRVSA-N 0 0 464.478 1.966 1 0 JDAFRN CCOCC[C@@]1(Oc2ccc(Oc3ccc(-n4cccn4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O ZINC000101007143 581096521 /nfs/dbraw/zinc/09/65/21/581096521.db2.gz LZYKHUZBVFGWCA-YKSBVNFPSA-N 0 0 464.478 1.762 1 0 JDAFRN CCOCC[C@]1(Oc2ccc(Oc3ccc(-n4ccnc4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O ZINC000101012239 581096568 /nfs/dbraw/zinc/09/65/68/581096568.db2.gz FRIYTZJGYCAFHL-HYBUGGRVSA-N 0 0 464.478 1.762 1 0 JDAFRN CC(=O)O[C@H]1[C@H](O)[C@]23C[C@H]4C[C@H](O[C@@]4(CO)[C@H]2O)[C@H]3[C@]2(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]12 ZINC000095913482 291450695 /nfs/dbraw/zinc/45/06/95/291450695.db2.gz LCXCHVUBPCXAQS-KQJQWAKVSA-N 0 0 452.544 1.184 1 0 biogenic,in-vitro JDAFRN COC[C@H]1C(=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@@]3(O)OC2 ZINC000095909329 291458751 /nfs/dbraw/zinc/45/87/51/291458751.db2.gz DGVZXNNCLWTOAG-JPPCJDGUSA-N 0 0 480.554 1.225 1 0 biogenic,in-vitro JDAFRN COc1cc(O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1OC)O[C@@H](c1ccccc1)CC2=O ZINC000085487419 291459641 /nfs/dbraw/zinc/45/96/41/291459641.db2.gz MGCSHBHAUBVWRG-MQNSEHHWSA-N 0 0 460.479 1.253 1 0 biogenic,in-vitro JDAFRN COc1cc2cc(C)c(C(C)=O)c(O)c2c(O[C@H]2O[C@H](C3(O)CCCCC3)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000085592555 291459656 /nfs/dbraw/zinc/45/96/56/291459656.db2.gz ZDLNQOCXUFKOQA-LKTXNROYSA-N 0 0 476.522 1.947 1 0 biogenic,in-vitro JDAFRN COc1cc(CCC(=O)C[C@H](OC(C)=O)[C@H](O)Cc2ccc(O)c(OCCO)c2)ccc1O ZINC000085595833 291459665 /nfs/dbraw/zinc/45/96/65/291459665.db2.gz GVDYDTWSQAJOEX-QPPBQGQZSA-N 0 0 462.495 1.905 1 0 biogenic,in-vitro JDAFRN C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N ZINC000004354832 194388060 /nfs/dbraw/zinc/38/80/60/194388060.db2.gz LFLCSSRWIPCTAM-NSHDSACASA-N 0 0 459.528 1.643 3 0 JDAFRN CCN(C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C)c1ccccc1 ZINC000009961142 195039311 /nfs/dbraw/zinc/03/93/11/195039311.db2.gz JENKKFFHZQBNCP-LJQANCHMSA-N 0 0 470.551 1.443 3 0 JDAFRN COc1ccc(-c2nnn(CC(=O)N(CCCO)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)cc1 ZINC000006157216 523270323 /nfs/dbraw/zinc/27/03/23/523270323.db2.gz UYBKLFCUSHZKON-QHCPKHFHSA-N 0 0 493.568 1.755 3 0 JDAFRN Cc1sc2ncn(CC(=O)N(C)C3CCCCC3)c(=O)c2c1S(=O)(=O)N1CCN(C)CC1 ZINC000036067295 526898094 /nfs/dbraw/zinc/89/80/94/526898094.db2.gz AOJXYMPBQRKHLT-UHFFFAOYSA-N 0 0 481.644 1.494 1 0 JDAFRN COc1c(=O)c2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c3occc3c2oc1-c1ccccc1 ZINC000095914502 560055651 /nfs/dbraw/zinc/05/56/51/560055651.db2.gz ADILGNQVWRXLRO-VIMSGSBQSA-N 0 0 470.430 1.394 1 0 biogenic,in-vitro JDAFRN CC(=O)O[C@H]1C[C@H](O)/C2=C/[C@H](OC(C)=O)[C@@H]3C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@@]1(C)C2)C3(C)C ZINC000095910467 560058751 /nfs/dbraw/zinc/05/87/51/560058751.db2.gz JAOUGVQHSBJSPJ-VCEFLQQNSA-N 0 0 450.528 1.604 1 0 biogenic,in-vitro JDAFRN COc1cc(CC[C@@H](C[C@@H](O)[C@H](CO)Cc2cc(OC)c(O)c(OC)c2)OCO)ccc1O ZINC000085595694 560063669 /nfs/dbraw/zinc/06/36/69/560063669.db2.gz QFEPCGKTODRGJZ-CMKODMSKSA-N 0 0 466.527 1.993 1 0 biogenic,in-vitro JDAFRN C[C@@]1(CCc2ccc(N)c(CCOCO)c2)Oc2cc3oc(CO)cc(O)c-3c(=O)c2C[C@H]1O ZINC000085593547 560065112 /nfs/dbraw/zinc/06/51/12/560065112.db2.gz WIXRADMAKGQMRN-RDGATRHJSA-N 0 0 471.506 1.769 1 0 biogenic,in-vitro JDAFRN CC[C@@H](C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](O)[C@](O)(COC(=O)/C=C/c3ccc(O)cc3)[C@H]21 ZINC000034482016 560087249 /nfs/dbraw/zinc/08/72/49/560087249.db2.gz RYYMDCNLERUECM-PPACZWSSSA-N 0 0 476.522 1.889 1 0 biogenic,in-vitro JDAFRN COc1cc(Cn2c(N)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc(OC)c1OC ZINC000000605277 562918674 /nfs/dbraw/zinc/91/86/74/562918674.db2.gz TVUCPPTUFFACBD-UHFFFAOYSA-N 0 0 455.515 1.836 1 0 JDAFRN O=c1[nH]cc(CO)c(=O)n1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1 ZINC000000839994 562919234 /nfs/dbraw/zinc/91/92/34/562919234.db2.gz SDHKUGRGWQZRIK-UHFFFAOYSA-N 0 0 460.428 1.321 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C ZINC000000840699 562919291 /nfs/dbraw/zinc/91/92/91/562919291.db2.gz IAUCJCVFWZNVBL-UHFFFAOYSA-N 0 0 455.540 1.701 1 0 JDAFRN O=S(=O)(NC[C@@H]1OCCc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000000923021 562919454 /nfs/dbraw/zinc/91/94/54/562919454.db2.gz MEDVISGHUGQKLT-FQEVSTJZSA-N 0 0 452.554 1.300 3 0 JDAFRN COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1 ZINC000001361837 562920003 /nfs/dbraw/zinc/92/00/03/562920003.db2.gz TZYAYGKKNNRCHG-UHFFFAOYSA-N 0 0 456.528 1.388 3 0 JDAFRN CC(C)[C@@H](NC(=O)Cn1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F ZINC000001538431 562920654 /nfs/dbraw/zinc/92/06/54/562920654.db2.gz DGWKCZNPZPEOIK-QGZVFWFLSA-N 0 0 492.454 1.366 1 0 JDAFRN CC(C)[C@@H](NC(=O)Cn1ccc2c(=O)n(Cc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F ZINC000001538426 562920686 /nfs/dbraw/zinc/92/06/86/562920686.db2.gz OXIVZQIMMUHSBZ-MRXNPFEDSA-N 0 0 478.427 1.172 1 0 JDAFRN NC(=O)c1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c32)no1 ZINC000001551504 562921273 /nfs/dbraw/zinc/92/12/73/562921273.db2.gz DWPTVNSJNDRQCG-UHFFFAOYSA-N 0 0 490.451 1.623 1 0 JDAFRN CN(C)c1cccc(C(=O)OCCNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1 ZINC000003208468 562926798 /nfs/dbraw/zinc/92/67/98/562926798.db2.gz YJWNTEAFMMLGFW-UHFFFAOYSA-N 0 0 461.540 1.360 3 0 JDAFRN O=C1O[C@H]([C@@H](O)Cn2cc(F)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000003626399 562927425 /nfs/dbraw/zinc/92/74/25/562927425.db2.gz ATUWPBHVHXDMNH-RBUKOAKNSA-N 0 0 468.437 1.607 1 0 JDAFRN O=C(Nc1nn[nH]n1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c21 ZINC000003648856 562927579 /nfs/dbraw/zinc/92/75/79/562927579.db2.gz FSAWYWQKDWSJNI-UHFFFAOYSA-N 0 0 490.455 1.240 1 0 JDAFRN Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1C ZINC000003958717 562930927 /nfs/dbraw/zinc/93/09/27/562930927.db2.gz ACAOLJQYWNACPX-UHFFFAOYSA-N 0 0 468.583 1.715 3 0 JDAFRN CCOC(=O)N1CCC(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1 ZINC000004110930 562932478 /nfs/dbraw/zinc/93/24/78/562932478.db2.gz XGRPAXDJFPGVLI-UHFFFAOYSA-N 0 0 451.545 1.497 3 0 JDAFRN CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCC4(CC3)OCCO4)cc2C[C@H]1C ZINC000004142211 562932534 /nfs/dbraw/zinc/93/25/34/562932534.db2.gz BSGRRRFJLSAOGA-MRXNPFEDSA-N 0 0 450.557 1.904 3 0 JDAFRN O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1 ZINC000004195263 562932628 /nfs/dbraw/zinc/93/26/28/562932628.db2.gz UGEAOHAHWYPTFF-QZTJIDSGSA-N 0 0 458.540 1.827 3 0 JDAFRN CCN(C(=O)N[C@H](C(=O)N[C@@H](CSC)C(=O)N[C@@H](C)C(=O)OC)C(C)C)c1ccccc1 ZINC000005840048 562935416 /nfs/dbraw/zinc/93/54/16/562935416.db2.gz MYMIINJKDWHNDA-SZMVWBNQSA-N 0 0 466.604 1.773 1 0 JDAFRN COc1cc([C@H]2c3cc4c(cc3[C@@H]([NH2+]C[C@H](O)CO)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000005882571 562935601 /nfs/dbraw/zinc/93/56/01/562935601.db2.gz LEKYLXNCQMVSSQ-YHZRHELHSA-N 0 0 487.505 1.360 1 0 JDAFRN CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@H](Cc3cccn3C)NC(C)=O)CC2)cc1 ZINC000006552264 562937572 /nfs/dbraw/zinc/93/75/72/562937572.db2.gz FOPDZGNJZSCTIS-QFIPXVFZSA-N 0 0 489.598 1.000 3 0 JDAFRN CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@@H](Cc3cccn3C)NC(C)=O)CC2)cc1 ZINC000006552262 562937580 /nfs/dbraw/zinc/93/75/80/562937580.db2.gz FOPDZGNJZSCTIS-JOCHJYFZSA-N 0 0 489.598 1.000 3 0 JDAFRN CC[C@@H](C)NC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1 ZINC000006577126 562937609 /nfs/dbraw/zinc/93/76/09/562937609.db2.gz GHPJRKRLBSMRLP-KUHUBIRLSA-N 0 0 458.540 1.172 3 0 JDAFRN Cn1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4ccc5c(c4)OCCO5)C3)cc2oc1=O ZINC000006577704 562937839 /nfs/dbraw/zinc/93/78/39/562937839.db2.gz KOISEORWVICCOV-CQSZACIVSA-N 0 0 473.507 1.942 3 0 JDAFRN COc1ccc(-n2c(=O)c3c(c4cc(OC)ccc4n3C)n(CC(=O)NC[C@H]3CCCO3)c2=O)cc1 ZINC000008591522 562942866 /nfs/dbraw/zinc/94/28/66/562942866.db2.gz WVRVEALVWHJXBI-LJQANCHMSA-N 0 0 492.532 1.957 1 0 JDAFRN Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1 ZINC000008604057 562946191 /nfs/dbraw/zinc/94/61/91/562946191.db2.gz JVSJGVHAEZZYQP-SFHVURJKSA-N 0 0 456.524 1.337 3 0 JDAFRN Cn1c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)Nc3ccc(F)cc3)cc2n(C)c(=O)c1=O ZINC000008604060 562946194 /nfs/dbraw/zinc/94/61/94/562946194.db2.gz MBVZMEUQJROXMJ-QGZVFWFLSA-N 0 0 460.487 1.168 3 0 JDAFRN CN(CC(=O)Nc1ccc(Cl)cc1F)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C ZINC000008604132 562946244 /nfs/dbraw/zinc/94/62/44/562946244.db2.gz YLNVRKZGLURYIK-UHFFFAOYSA-N 0 0 468.894 1.289 1 0 JDAFRN CCOC(=O)N1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc32)CC1 ZINC000008653917 562948581 /nfs/dbraw/zinc/94/85/81/562948581.db2.gz FGFWQPZGEWWOSN-UHFFFAOYSA-N 0 0 493.520 1.425 3 0 JDAFRN Cc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C ZINC000008691011 562953992 /nfs/dbraw/zinc/95/39/92/562953992.db2.gz ZATLNUVJIJNASP-SFHVURJKSA-N 0 0 456.524 1.337 3 0 JDAFRN COCCN(CCNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)Cc1ccco1 ZINC000009530034 562956455 /nfs/dbraw/zinc/95/64/55/562956455.db2.gz LOYJTPWEQUHBBL-UXHICEINSA-N 0 0 492.623 1.838 3 0 JDAFRN C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2cccc(S(N)(=O)=O)c2)C1=O ZINC000009613230 562956716 /nfs/dbraw/zinc/95/67/16/562956716.db2.gz HOWCQTAJWJQOAF-LJQANCHMSA-N 0 0 468.438 1.341 3 0 JDAFRN CC(=O)N1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)c2C(N)=O)C1 ZINC000010186840 562957171 /nfs/dbraw/zinc/95/71/71/562957171.db2.gz PIEVXGBKRDLFCD-UHFFFAOYSA-N 0 0 496.636 1.853 3 0 JDAFRN CCCCCCn1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(=O)n(CCCCCC)c1=O ZINC000012405730 562959942 /nfs/dbraw/zinc/95/99/42/562959942.db2.gz DVAYXRDQFWKYQL-QTQZEZTPSA-N 0 0 452.552 1.132 1 0 JDAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2ccccc2C(F)(F)F)[C@H](O)[C@@H]1O ZINC000012405925 562960004 /nfs/dbraw/zinc/96/00/04/562960004.db2.gz MQIZZPSCHINNAZ-MOROJQBDSA-N 0 0 495.418 1.244 1 0 JDAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H]1O ZINC000012405927 562960046 /nfs/dbraw/zinc/96/00/46/562960046.db2.gz ILBCDRCMAKDQGR-MOROJQBDSA-N 0 0 495.418 1.244 1 0 JDAFRN CS(=O)(=O)N1c2ccccc2[C@]2(Br)C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]12 ZINC000012480618 562960311 /nfs/dbraw/zinc/96/03/11/562960311.db2.gz MAZOPCJVXNJHMI-YHEJVBIMSA-N 0 0 490.379 1.725 3 0 JDAFRN COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCc1c[nH]cn1)=NO2 ZINC000013308557 562962047 /nfs/dbraw/zinc/96/20/47/562962047.db2.gz MDUQIEXQKMPARD-UKRRQHHQSA-N 0 0 476.125 1.490 1 0 in-vivo JDAFRN COc1cc2c(cc1OC)[C@]1(O)C(=O)c3c(O)cc4c(c3O[C@@H]1CO2)[C@@H](OC)[C@@H](O)C(C)(C)O4 ZINC000013436904 562962383 /nfs/dbraw/zinc/96/23/83/562962383.db2.gz RTUABMSWXKMPKI-VVYDQYLOSA-N 0 0 474.462 1.853 1 0 in-vitro JDAFRN COc1cc2c(cc1OC)[C@]1(O)C(=O)c3c(O)cc4c(c3O[C@@H]1CO2)[C@H](OC)[C@@H](O)C(C)(C)O4 ZINC000013436910 562962432 /nfs/dbraw/zinc/96/24/32/562962432.db2.gz RTUABMSWXKMPKI-RUHBRJNMSA-N 0 0 474.462 1.853 1 0 in-vitro JDAFRN CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(CC)CC4)cc3)nc2c1=O ZINC000013473006 562966089 /nfs/dbraw/zinc/96/60/89/562966089.db2.gz GXXUBSFHBWUPBT-UHFFFAOYSA-N 0 0 454.531 1.423 1 0 JDAFRN CCCCCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1 ZINC000013478605 562967350 /nfs/dbraw/zinc/96/73/50/562967350.db2.gz RNSCEUMVUUXCPQ-YJLYGGOZSA-N 0 0 469.542 1.433 3 0 JDAFRN NC(=O)[C@H]1C[C@@]2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)c1ccccc1 ZINC000013478758 562967351 /nfs/dbraw/zinc/96/73/51/562967351.db2.gz RZQYWJQMZSMMRK-BSWQBHCVSA-N 0 0 475.505 1.167 3 0 JDAFRN Nc1noc2ccc(-n3nnnc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)cc12 ZINC000013487239 562967716 /nfs/dbraw/zinc/96/77/16/562967716.db2.gz VZOGQJOJGLRGLO-UHFFFAOYSA-N 0 0 476.478 1.952 1 0 JDAFRN COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@H]2CCCO2)Cc2ccccc2)cc1 ZINC000013503008 562970529 /nfs/dbraw/zinc/97/05/29/562970529.db2.gz JITYUGLHCWBZEJ-HXUWFJFHSA-N 0 0 475.567 1.298 3 0 JDAFRN C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)[C@H]12 ZINC000013527817 562971826 /nfs/dbraw/zinc/97/18/26/562971826.db2.gz PQHKAXDDVJIWJW-ZQEOTTOMSA-N 0 0 479.986 1.878 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2nc(N)ncc2C1 ZINC000013539179 562972996 /nfs/dbraw/zinc/97/29/96/562972996.db2.gz BEROVXWZGFDKPA-GOSISDBHSA-N 0 0 496.593 1.392 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2nn(C)cc2C1 ZINC000013539165 562973003 /nfs/dbraw/zinc/97/30/03/562973003.db2.gz KAONAVKWXXAOAV-LJQANCHMSA-N 0 0 483.594 1.753 1 0 JDAFRN COC(=O)[C@@H]1CSCc2c(O)cccc2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000013559783 562975072 /nfs/dbraw/zinc/97/50/72/562975072.db2.gz DVMGJSRZMYGZBL-KBPBESRZSA-N 0 0 454.501 1.347 1 0 JDAFRN COC(=O)[C@@H]1CSCc2ccc(O)c(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000013559777 562975100 /nfs/dbraw/zinc/97/51/00/562975100.db2.gz JVLAJLWHSXWYCV-KBPBESRZSA-N 0 0 468.528 1.655 1 0 JDAFRN CCCNc1nc(-n2cc(-c3ccc(OC)cc3)cn2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013582926 562975977 /nfs/dbraw/zinc/97/59/77/562975977.db2.gz FQJZIIJRMRFRLT-KIQACKJLSA-N 0 0 481.513 1.121 1 0 JDAFRN CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c1nc(Cl)nc3NCc1cccc(Cl)c1)[C@H](O)[C@@H]2O ZINC000013611544 562979416 /nfs/dbraw/zinc/97/94/16/562979416.db2.gz GAYWHRPOIWFKIF-DDDALXFXSA-N 0 0 463.325 1.774 1 0 in-vitro JDAFRN CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c1nc(Cl)nc3NCc1cc(Cl)ccc1OC)[C@H](O)[C@@H]2O ZINC000013611548 562979441 /nfs/dbraw/zinc/97/94/41/562979441.db2.gz SDIFQMIJZMPOMA-QNEDUEMWSA-N 0 0 493.351 1.783 1 0 JDAFRN CC(C)Oc1cccc2c1CCC[C@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013649534 562981016 /nfs/dbraw/zinc/98/10/16/562981016.db2.gz AMMWWJNVNONGRF-XDVJFCRTSA-N 0 0 455.515 1.715 1 0 JDAFRN CCCCOc1ccc2c(c1)CC[C@@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013649455 562981030 /nfs/dbraw/zinc/98/10/30/562981030.db2.gz LMZGLZFXZMHKGL-GMDRLUGNSA-N 0 0 455.515 1.716 1 0 JDAFRN O=C1CC2(CCCC2)[C@H](O)C(=O)N1CCCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000013650168 562981104 /nfs/dbraw/zinc/98/11/04/562981104.db2.gz DUODXDGYMZDGLF-OAQYLSRUSA-N 0 0 488.610 1.214 1 0 JDAFRN O=C1CC2(CC[C@H](O)C2)CC(=O)N1CC[C@H](O)CN1CCN(c2nsc3ccccc32)CC1 ZINC000013650178 562981252 /nfs/dbraw/zinc/98/12/52/562981252.db2.gz FEPIVRHFKXOYNY-ROUUACIJSA-N 0 0 472.611 1.850 1 0 JDAFRN O=C1CC2(CCCC2)[C@@H](O)C(=O)N1CCCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000013650169 562981270 /nfs/dbraw/zinc/98/12/70/562981270.db2.gz DUODXDGYMZDGLF-NRFANRHFSA-N 0 0 488.610 1.214 1 0 JDAFRN O=C(CNc1ncnc2c1c(-c1ccccc1)nn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)Nc1ccccc1 ZINC000013676935 562983569 /nfs/dbraw/zinc/98/35/69/562983569.db2.gz AEBZVUCTKWBZNO-FZGCSJHNSA-N 0 0 476.493 1.155 1 0 JDAFRN CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)NCc2cccc(F)c2)[C@@H](O)[C@H]1O ZINC000013678660 562983791 /nfs/dbraw/zinc/98/37/91/562983791.db2.gz HSCMZQCJFWWWEJ-PFHKOEEOSA-N 0 0 452.899 1.313 1 0 JDAFRN O=C(CN1CCN(C(=O)CCCOc2ccc3[nH]c4nc(=O)[nH]c-4cc3c2)CC1)N1CCCC1 ZINC000013725926 562984781 /nfs/dbraw/zinc/98/47/81/562984781.db2.gz NLCCZDNKMSQSOH-UHFFFAOYSA-N 0 0 466.542 1.330 1 0 JDAFRN CC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C ZINC000013740202 562986769 /nfs/dbraw/zinc/98/67/69/562986769.db2.gz HBQFNPRNTJAJGV-JYJNAYRXSA-N 0 0 478.512 1.316 1 0 JDAFRN CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCN1CCOCC1 ZINC000013759570 562989306 /nfs/dbraw/zinc/98/93/06/562989306.db2.gz ONIATLXCZWBRKB-SFTDATJTSA-N 0 0 490.601 1.240 1 0 JDAFRN NC(=[NH2+])c1ccc(C2=NO[C@H](CC(=O)N[C@@H](CC(=O)[O-])C(=O)NCCc3ccccc3)C2)cc1 ZINC000013763218 562990356 /nfs/dbraw/zinc/99/03/56/562990356.db2.gz CGZCMWYNCCDHNJ-ICSRJNTNSA-N 0 0 465.510 1.172 1 0 JDAFRN NC(=[NH2+])c1ccc(C2=NO[C@H](CC(=O)NC[C@H](NC(=O)OCc3ccccc3)C(=O)[O-])C2)cc1 ZINC000013763354 562990388 /nfs/dbraw/zinc/99/03/88/562990388.db2.gz QHLANOGKLIJCAS-HKUYNNGSSA-N 0 0 467.482 1.350 1 0 JDAFRN C[C@H](NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)C(F)(F)F ZINC000013775857 562990862 /nfs/dbraw/zinc/99/08/62/562990862.db2.gz XMFIGYDGGPBWIU-SGMGOOAPSA-N 0 0 495.543 1.098 1 0 JDAFRN CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NOCC(=O)OC)CC(C)C ZINC000013776857 562991058 /nfs/dbraw/zinc/99/10/58/562991058.db2.gz BAYJYFFPKRGRAF-BEFAXECRSA-N 0 0 460.531 1.214 1 0 JDAFRN O=C1C[C@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(Cl)n12 ZINC000013781478 562992155 /nfs/dbraw/zinc/99/21/55/562992155.db2.gz LOBYUDBWSYAVFI-KRWDZBQOSA-N 0 0 454.639 1.968 1 0 JDAFRN CS(=O)(=O)N[C@@H](CNC(=O)c1cc2sc(CCC3CC[NH2+]CC3)cc2s1)C(=O)[O-] ZINC000013798425 562993561 /nfs/dbraw/zinc/99/35/61/562993561.db2.gz XQXXKDXHJWWTMY-ZDUSSCGKSA-N 0 0 459.615 1.627 1 0 JDAFRN CCOC(=O)[C@H]1C(C(=O)OC)=C(C(=O)OC)c2ccccc2N1S(=O)(=O)C(F)(F)F ZINC000013814180 562996142 /nfs/dbraw/zinc/99/61/42/562996142.db2.gz WHEBWUJCFYVKAK-CYBMUJFWSA-N 0 0 451.375 1.388 3 0 JDAFRN COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1 ZINC000013816551 562996472 /nfs/dbraw/zinc/99/64/72/562996472.db2.gz IGSXNDAEYBSZEZ-AXMJJZENSA-N 0 0 479.445 1.411 3 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2n1 ZINC000013818833 562997088 /nfs/dbraw/zinc/99/70/88/562997088.db2.gz GBAXCUMDPJLMAS-UHFFFAOYSA-N 0 0 482.522 1.533 1 0 JDAFRN CC(C)C[C@H](NC(=O)COc1ccc(Cc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000013819231 562997168 /nfs/dbraw/zinc/99/71/68/562997168.db2.gz AEXPADQHSRNWGZ-STWLZBDKSA-N 0 0 454.523 1.937 1 0 JDAFRN OC[C@H]1O[C@@H](n2cnc3c2nc(NCC2CCCCC2)nc3NC[C@H]2CCCO2)[C@H](O)[C@@H]1O ZINC000013834827 563001155 /nfs/dbraw/zinc/00/11/55/563001155.db2.gz UWVVIPGNQPKTNA-SQDDPSDBSA-N 0 0 462.551 1.021 1 0 JDAFRN OC[C@H]1O[C@@H](n2cnc3c2nc(NCCc2ccccc2)nc3NCCc2ccccc2)[C@H](O)[C@@H]1O ZINC000013834820 563001163 /nfs/dbraw/zinc/00/11/63/563001163.db2.gz ZQMZXBHWVOHWIF-PTGPVQHPSA-N 0 0 490.564 1.747 1 0 JDAFRN CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](C[C@H]3CCN(C(N)=[NH2+])C3)[C@H]2C(=O)[O-])CC1)C(C)C ZINC000013860507 563002228 /nfs/dbraw/zinc/00/22/28/563002228.db2.gz BGGZHUZBDMWKHC-ZACQAIPSSA-N 0 0 494.593 1.058 1 0 JDAFRN C[C@@]1(c2ccc(C(N)=[NH2+])cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)[O-])C23CC4CC(CC(C4)C2)C3)C1=O ZINC000013862522 563002852 /nfs/dbraw/zinc/00/28/52/563002852.db2.gz LFFLHAXXWGWUHJ-WLHJIJHDSA-N 0 0 495.580 1.914 1 0 JDAFRN NC(=O)[C@H]1C[C@@]2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)CN1C(=O)[C@H]1CCC(=O)N1 ZINC000013878652 563004058 /nfs/dbraw/zinc/00/40/58/563004058.db2.gz NKUDWHDMVSROKJ-BSWQBHCVSA-N 0 0 475.505 1.167 3 0 JDAFRN CC(C)(C)[C@H](NC(=O)OC1CC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C ZINC000014949693 563006977 /nfs/dbraw/zinc/00/69/77/563006977.db2.gz BUKGMBSBQLONCZ-BRFLTPSNSA-N 0 0 490.601 1.112 1 0 JDAFRN CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C ZINC000014949630 563006989 /nfs/dbraw/zinc/00/69/89/563006989.db2.gz KCCRNXUTMCTBJD-ADHGMGHFSA-N 0 0 492.617 1.358 1 0 JDAFRN CC(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C ZINC000014949690 563006999 /nfs/dbraw/zinc/00/69/99/563006999.db2.gz ZQTYYGCYOOLVDM-CNMWIUBYSA-N 0 0 492.617 1.358 1 0 JDAFRN C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](N(C)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950153 563007117 /nfs/dbraw/zinc/00/71/17/563007117.db2.gz XDIZICJZQYNVHW-YWZLYKJASA-N 0 0 479.986 1.962 1 0 JDAFRN C[C@H](C(=O)N1CCOCC1)N1CC[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950169 563007177 /nfs/dbraw/zinc/00/71/77/563007177.db2.gz ICLOZQFWTRAYPX-AUUYWEPGSA-N 0 0 465.959 1.620 1 0 JDAFRN [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000015722278 563011657 /nfs/dbraw/zinc/01/16/57/563011657.db2.gz FRMFMFNMGQGMNB-BVSLBCMMSA-N 0 0 464.522 1.546 1 0 JDAFRN CCCCNC(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000015937159 563012327 /nfs/dbraw/zinc/01/23/27/563012327.db2.gz QPZZPUJWTCIVBN-NXNFSMPISA-N 0 0 477.602 1.513 3 0 JDAFRN O=C(CNC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1)OCc1ccccc1 ZINC000015937374 563012409 /nfs/dbraw/zinc/01/24/09/563012409.db2.gz OKABVISBEFELJY-UHFFFAOYSA-N 0 0 450.451 1.356 3 0 JDAFRN O=C(OCCN1C(=O)c2ccccc2C1=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000015981800 563012807 /nfs/dbraw/zinc/01/28/07/563012807.db2.gz CPHOVWSNRJFISA-KBXCAEBGSA-N 0 0 478.910 1.303 3 0 JDAFRN CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1ccco1 ZINC000016052394 563012954 /nfs/dbraw/zinc/01/29/54/563012954.db2.gz IKOPFHKAECNGQI-VQTJNVASSA-N 0 0 477.583 1.295 1 0 in-vivo JDAFRN CCOC(=O)CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3c2)cc1)C(=O)OCC ZINC000017130594 563013584 /nfs/dbraw/zinc/01/35/84/563013584.db2.gz ZFWPBCDEDNIZTL-GOSISDBHSA-N 0 0 495.540 1.806 1 0 JDAFRN Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(N[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000017249995 563013920 /nfs/dbraw/zinc/01/39/20/563013920.db2.gz CXFDFSHVNKWFIH-ZSYWTGECSA-N 0 0 462.300 1.308 1 0 JDAFRN O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCNN3CCOCC3)c(F)cc1-2 ZINC000019172436 563014758 /nfs/dbraw/zinc/01/47/58/563014758.db2.gz YOAYRBMFVGMLAA-UHFFFAOYSA-N 0 0 472.542 1.744 1 0 JDAFRN CN(C)C1(N(C)C)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H](c2ccccc2Br)C1(F)F ZINC000019321422 563014877 /nfs/dbraw/zinc/01/48/77/563014877.db2.gz ZGDYQDGKMDEEJF-CQSZACIVSA-N 0 0 473.318 1.783 1 0 JDAFRN CN(C)C1(N(C)C)Oc2c(c(=O)n(C)c(=O)n2C)[C@H](c2ccccc2Br)C1(F)F ZINC000019319341 563014879 /nfs/dbraw/zinc/01/48/79/563014879.db2.gz ZGDYQDGKMDEEJF-AWEZNQCLSA-N 0 0 473.318 1.783 1 0 JDAFRN O=C(CN(CCCN1CCOCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCCC1 ZINC000019941121 563015513 /nfs/dbraw/zinc/01/55/13/563015513.db2.gz VIHXFKZKQXPHRD-UHFFFAOYSA-N 0 0 487.580 1.479 3 0 JDAFRN Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(C(N)=O)cc4)CC3)ccc2s1 ZINC000022932355 563018544 /nfs/dbraw/zinc/01/85/44/563018544.db2.gz JBRCPBICTSTDLI-LJQANCHMSA-N 0 0 483.594 1.700 1 0 JDAFRN COCCN1CCN(C2(c3ccc(Oc4ccc(OC)cc4)cc3)C(=O)N(C)C(=O)N(C)C2=O)CC1 ZINC000022933634 563018651 /nfs/dbraw/zinc/01/86/51/563018651.db2.gz ZUPKLHSUDRAJGD-UHFFFAOYSA-N 0 0 496.564 1.997 1 0 JDAFRN CCOC(=O)CN1CCN(C[C@@H]2CN(c3ccc(C(=N)NC(=O)c4cccnc4)cc3)C(=O)O2)CC1 ZINC000022944660 563019968 /nfs/dbraw/zinc/01/99/68/563019968.db2.gz NYDNJQZAPVYJCC-OAQYLSRUSA-N 0 0 494.552 1.343 1 0 JDAFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCNS(=O)(=O)CCOCCc1ccccc1)ccc2[O-] ZINC000025422003 563020455 /nfs/dbraw/zinc/02/04/55/563020455.db2.gz VXYYTAZKGAMUBG-UHFFFAOYSA-N 0 0 465.597 1.606 1 0 JDAFRN CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](C[C@@H]3CCC[NH2+]C3)[C@H]2C(=O)[O-])CC1)C(C)C ZINC000026295333 563025884 /nfs/dbraw/zinc/02/58/84/563025884.db2.gz IUOQPQAMBZMJLZ-KSZLIROESA-N 0 0 466.579 1.843 1 0 JDAFRN CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](C[C@H]3CCC[NH2+]C3)[C@H]2C(=O)[O-])CC1)C(C)C ZINC000026295338 563026038 /nfs/dbraw/zinc/02/60/38/563026038.db2.gz IUOQPQAMBZMJLZ-KURKYZTESA-N 0 0 466.579 1.843 1 0 JDAFRN CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CC[NH2+]CC3)[C@H]2C(=O)[O-])CC1)C(C)C ZINC000026376179 563026124 /nfs/dbraw/zinc/02/61/24/563026124.db2.gz LICYULLQPIZDET-MSOLQXFVSA-N 0 0 466.579 1.843 1 0 JDAFRN CCOC(=O)CN1CCN(C[C@@H]2CN(c3ccc(C(=N)NC(=O)c4ccco4)cc3)C(=O)O2)CC1 ZINC000026492384 563028491 /nfs/dbraw/zinc/02/84/91/563028491.db2.gz INGJKQWHZMJYHU-LJQANCHMSA-N 0 0 483.525 1.541 1 0 JDAFRN CCOC(=O)CN1CCN(C[C@H]2CN(c3ccc(C(=N)NC(=O)c4ccco4)cc3)C(=O)O2)CC1 ZINC000026492389 563028585 /nfs/dbraw/zinc/02/85/85/563028585.db2.gz INGJKQWHZMJYHU-IBGZPJMESA-N 0 0 483.525 1.541 1 0 JDAFRN CCc1ccc(OCCNC(=O)[C@@H](CC(=O)[O-])NC(=O)CCCOc2ccc(C(N)=[NH2+])cc2)cc1 ZINC000026494660 563028676 /nfs/dbraw/zinc/02/86/76/563028676.db2.gz HUFHRKDXIHVKOL-OAQYLSRUSA-N 0 0 484.553 1.847 1 0 JDAFRN CCc1ccc(OCCNC(=O)[C@H](CC(=O)[O-])NC(=O)CCCOc2ccc(C(N)=[NH2+])cc2)cc1 ZINC000026494664 563028692 /nfs/dbraw/zinc/02/86/92/563028692.db2.gz HUFHRKDXIHVKOL-NRFANRHFSA-N 0 0 484.553 1.847 1 0 JDAFRN CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OCc3ccccc3)[C@H]2S(=O)(=O)C1 ZINC000026503252 563029269 /nfs/dbraw/zinc/02/92/69/563029269.db2.gz LYIWRFIIESULDN-PKOBYXMFSA-N 0 0 451.497 1.327 1 0 JDAFRN Cc1ccc(OCCNC(=O)[C@@H](CC(=O)[O-])NC(=O)CCCOc2ccc(C(N)=[NH2+])cc2)cc1C ZINC000026502259 563029292 /nfs/dbraw/zinc/02/92/92/563029292.db2.gz ZXBIBEGTYQXVPE-OAQYLSRUSA-N 0 0 484.553 1.901 1 0 JDAFRN CO[C@H]1C(=O)N2C(C(=O)OCc3ccc(C(C)(C)C)cc3)=C(COC(C)=O)CS(=O)(=O)[C@H]12 ZINC000026568869 563029846 /nfs/dbraw/zinc/02/98/46/563029846.db2.gz FMIZAUIXGXOGJB-AZUAARDMSA-N 0 0 465.524 1.456 1 0 JDAFRN OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3NN2CCCC[C@@H]2c2ccccc2)[C@H](O)[C@@H]1O ZINC000026638495 563031506 /nfs/dbraw/zinc/03/15/06/563031506.db2.gz BMGCRYRNEQUYDH-CDUMDVBJSA-N 0 0 460.922 1.645 1 0 JDAFRN CC(C)CNC(=O)CNC(=O)[C@@H](C)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C ZINC000026643182 563031662 /nfs/dbraw/zinc/03/16/62/563031662.db2.gz JDTKSRJHALHMDY-FBHSLPMESA-N 0 0 498.709 1.980 1 0 JDAFRN CC(=O)Nc1ccc([C@@H](O)CN2CCN(CCn3nc(Cl)ccc3=O)CC2)cc1Cl ZINC000026646533 563031806 /nfs/dbraw/zinc/03/18/06/563031806.db2.gz HWNZMQLFMHNSTJ-SFHVURJKSA-N 0 0 454.358 1.860 1 0 JDAFRN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000026660616 563032730 /nfs/dbraw/zinc/03/27/30/563032730.db2.gz DJZDZXBIMWDRNS-YZVAWVHESA-N 0 0 461.515 1.069 1 0 JDAFRN CS(=O)(=O)Nc1ccc(CCN2CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)cc1 ZINC000026728159 563034085 /nfs/dbraw/zinc/03/40/85/563034085.db2.gz GQXZHMOYBHBWAY-UHFFFAOYSA-N 0 0 480.612 1.430 1 0 JDAFRN O=C([O-])C[C@@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC3=[NH+]CCCN3)c2)C1)c1cccnc1 ZINC000026733225 563034223 /nfs/dbraw/zinc/03/42/23/563034223.db2.gz IJIQSYZFWKZVHL-QFBILLFUSA-N 0 0 450.499 1.528 1 0 JDAFRN O=C([O-])C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC3=[NH+]CCCN3)c2)C1)c1ccc2c(c1)OCO2 ZINC000026735114 563034394 /nfs/dbraw/zinc/03/43/94/563034394.db2.gz DRZSFOQHHTVBQV-VQIMIIECSA-N 0 0 493.520 1.862 1 0 JDAFRN COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 ZINC000026840126 563036748 /nfs/dbraw/zinc/03/67/48/563036748.db2.gz KSYQFBRGFAUSLN-GUWSDIRDSA-N 0 0 465.399 1.653 1 0 JDAFRN COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(OC)cc1 ZINC000026840110 563036762 /nfs/dbraw/zinc/03/67/62/563036762.db2.gz ZXSVYVWRZXSVLR-YDZPUWDTSA-N 0 0 495.425 1.662 1 0 JDAFRN CCCS(=O)(=O)Nc1ccc(C)n(CC(=O)NC[C@H]2CCc3nc(N)sc3C2)c1=O ZINC000026959577 563038119 /nfs/dbraw/zinc/03/81/19/563038119.db2.gz YRRYSSNLNRINCN-ZDUSSCGKSA-N 0 0 453.590 1.268 1 0 JDAFRN CCCCS(=O)(=O)Nc1ccc(C)n(CC(=O)N[C@@H]2CCc3nc(N)sc3C2)c1=O ZINC000026976089 563038470 /nfs/dbraw/zinc/03/84/70/563038470.db2.gz PZQLJRYBVXYKEG-CYBMUJFWSA-N 0 0 453.590 1.411 1 0 JDAFRN CC1(C)[C@H](C(=O)OCOC(=O)CCCCC(=O)OCc2ccccc2)N2C(=O)C[C@H]2S1(=O)=O ZINC000027097265 563039821 /nfs/dbraw/zinc/03/98/21/563039821.db2.gz OAYBIYWKODHXRZ-XLIONFOSSA-N 0 0 481.523 1.468 1 0 JDAFRN O=C(CN1CCOCC1)Nc1nc2cc3nc(NC(=O)CN4CCOCC4)sc3cc2s1 ZINC000027179949 563040763 /nfs/dbraw/zinc/04/07/63/563040763.db2.gz VUSRVHYXJURUHO-UHFFFAOYSA-N 0 0 476.584 1.447 1 0 JDAFRN O=C(Cc1ccccc1)N[C@H]1[C@H](CO)O[C@H](n2cnc3c2ncnc3NC2CCCC2)[C@H]1O ZINC000027201669 563041474 /nfs/dbraw/zinc/04/14/74/563041474.db2.gz USKJPBZZRGELLH-DMKCZBPRSA-N 0 0 452.515 1.159 1 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 ZINC000027315991 563042709 /nfs/dbraw/zinc/04/27/09/563042709.db2.gz IMHLBCGJBOLIDR-GOEUXGAQSA-N 0 0 479.426 1.523 1 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(F)cc1 ZINC000027321592 563042791 /nfs/dbraw/zinc/04/27/91/563042791.db2.gz OANYFAHOQSRGRN-FUWTZLAQSA-N 0 0 497.416 1.663 1 0 JDAFRN NS(=O)(=O)c1nnc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)s1 ZINC000027327758 563043043 /nfs/dbraw/zinc/04/30/43/563043043.db2.gz YFQXGONQCDOEAA-HNNXBMFYSA-N 0 0 461.525 1.662 1 0 JDAFRN CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCN1CCOCC1 ZINC000027331900 563043241 /nfs/dbraw/zinc/04/32/41/563043241.db2.gz ONIATLXCZWBRKB-RTWAWAEBSA-N 0 0 490.601 1.240 1 0 JDAFRN CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCN1CCOCC1 ZINC000027331896 563043273 /nfs/dbraw/zinc/04/32/73/563043273.db2.gz ONIATLXCZWBRKB-LEWJYISDSA-N 0 0 490.601 1.240 1 0 JDAFRN CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCN1CCOCC1 ZINC000027331892 563043284 /nfs/dbraw/zinc/04/32/84/563043284.db2.gz ONIATLXCZWBRKB-NHCUHLMSSA-N 0 0 490.601 1.240 1 0 JDAFRN O=C([C@@H](O)CO)N1CC=C(c2ccc(N3C[C@H](COc4cnsn4)OC3=O)cc2F)CC1 ZINC000027409285 563043405 /nfs/dbraw/zinc/04/34/05/563043405.db2.gz MYEUIWZCNMAMPE-PBHICJAKSA-N 0 0 464.475 1.050 1 0 JDAFRN Nc1nc(C[C@H]2O[C@H](CSc3ccccc3)[C@@H](O)[C@H]2O)nc(NC2Cc3ccccc3C2)n1 ZINC000027440720 563044374 /nfs/dbraw/zinc/04/43/74/563044374.db2.gz MOKIUIDJEICHMZ-KRXUUXHPSA-N 0 0 465.579 1.857 1 0 JDAFRN Nc1nc(C[C@H]2O[C@H](CSCc3ccccc3)[C@@H](O)[C@H]2O)nc(NC2Cc3ccccc3C2)n1 ZINC000027441396 563044454 /nfs/dbraw/zinc/04/44/54/563044454.db2.gz YGVFKKCYBXVLGK-YXPKMTABSA-N 0 0 479.606 1.998 1 0 JDAFRN NC(=[NH2+])NCCCCCCCC(=O)N[C@@H](CC1N=NN=N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027554384 563046298 /nfs/dbraw/zinc/04/62/98/563046298.db2.gz BBLZLWMVXQZRBU-IRXDYDNUSA-N 0 0 487.565 1.656 1 0 JDAFRN [NH3+][C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ncc(Br)s2)C1 ZINC000027642736 563048213 /nfs/dbraw/zinc/04/82/13/563048213.db2.gz JKFWLLNNVJTGKL-SSDOTTSWSA-N 0 0 454.281 1.979 1 0 JDAFRN COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccc(C(C)=O)cc5O4)CC3)nc(N)c2cc1OC ZINC000027651574 563048729 /nfs/dbraw/zinc/04/87/29/563048729.db2.gz MQOYDXBZVVBTKL-JOCHJYFZSA-N 0 0 493.520 1.920 1 0 JDAFRN CCOC(=O)C1=C(COCCNS(N)(=O)=O)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000027655890 563049070 /nfs/dbraw/zinc/04/90/70/563049070.db2.gz VSRSEHUCBQIAFY-DMEQXSTQSA-N 0 0 487.962 1.941 1 0 JDAFRN Cn1c2ncn(CCC(=O)N3CCN(CCCSc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000027712887 563049948 /nfs/dbraw/zinc/04/99/48/563049948.db2.gz VPSZUBJHXSIHHF-UHFFFAOYSA-N 0 0 470.599 1.150 1 0 JDAFRN CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O ZINC000027766994 563051631 /nfs/dbraw/zinc/05/16/31/563051631.db2.gz SRRQUVSMKGEKIU-SFTDATJTSA-N 0 0 468.554 1.657 1 0 JDAFRN Cc1nc(N)ccc1CC(=O)CN1CCCC[C@H](NS(=O)(=O)c2ccc3c(c2)CCO3)C1=O ZINC000027865314 563052320 /nfs/dbraw/zinc/05/23/20/563052320.db2.gz PPPVZDLBHIHSNX-FQEVSTJZSA-N 0 0 472.567 1.378 1 0 JDAFRN O=C([O-])[C@H](CNC(=O)c1ccc(CC[C@@H]2CCCC[NH2+]2)cc1)NS(=O)(=O)c1ccccc1 ZINC000027979375 563053571 /nfs/dbraw/zinc/05/35/71/563053571.db2.gz QUBDAWYDRRQVKF-FPOVZHCZSA-N 0 0 459.568 1.923 1 0 JDAFRN O=C(N1CCOCC1)N1CCn2cc(C3=C(c4cnc5ncccn45)C(=O)NC3=O)c3cccc(c32)C1 ZINC000028124013 563056933 /nfs/dbraw/zinc/05/69/33/563056933.db2.gz UNNVCPOJKXBSGS-UHFFFAOYSA-N 0 0 497.515 1.519 1 0 JDAFRN O=C(N1CCOCC1)N1CCn2cc(C3=C(c4cnc5ccncn54)C(=O)NC3=O)c3cccc(c32)C1 ZINC000028137434 563057677 /nfs/dbraw/zinc/05/76/77/563057677.db2.gz PHTGPVWIQSKHKK-UHFFFAOYSA-N 0 0 497.515 1.519 1 0 JDAFRN COC(=O)[C@@H](CO)NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(OC)c(O)c(OC)c2)N1 ZINC000028250018 563058945 /nfs/dbraw/zinc/05/89/45/563058945.db2.gz XPTGAEYKQPRINP-SQGPQFPESA-N 0 0 469.494 1.145 1 0 JDAFRN CCOP(=O)(N[C@H](CNC(=O)C[C@@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-])OCC ZINC000028257805 563059343 /nfs/dbraw/zinc/05/93/43/563059343.db2.gz YISBMJFNRJBYJF-GOEBONIOSA-N 0 0 469.435 1.194 1 0 JDAFRN CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1(NC(=O)c2ccc(-c3csc(N(C)C)n3)cc2)CCCCC1 ZINC000028331305 563059609 /nfs/dbraw/zinc/05/96/09/563059609.db2.gz APKPOSPTLLTJDN-NQIIRXRSSA-N 0 0 499.593 1.813 1 0 JDAFRN O=C(NCCCN1CCOCC1)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2ccccc2)CC1 ZINC000028339182 563060237 /nfs/dbraw/zinc/06/02/37/563060237.db2.gz YWTBRUWAKINYSN-VWLOTQADSA-N 0 0 479.625 1.968 1 0 JDAFRN NC(N)=[NH+]OCCOc1ccc2[nH]c(C(=O)NC[C@@H](NC(=O)OCc3ccccc3)C(=O)[O-])cc2c1 ZINC000028351288 563061083 /nfs/dbraw/zinc/06/10/83/563061083.db2.gz BXXYQWYKAMPOKE-LJQANCHMSA-N 0 0 498.496 1.071 1 0 JDAFRN O=C(CCCCc1ccc2c([nH+]1)NCCC2)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)[O-] ZINC000028381297 563062912 /nfs/dbraw/zinc/06/29/12/563062912.db2.gz LTSYOWOYZKAEHL-IBGZPJMESA-N 0 0 460.556 1.700 1 0 JDAFRN O=C(CCc1ccc2ccccc2c1)c1c(O)cc(F)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000028385293 563063254 /nfs/dbraw/zinc/06/32/54/563063254.db2.gz XVBIDTMBHOOAMG-PRDVQWLOSA-N 0 0 472.465 1.679 1 0 JDAFRN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)O[C@H](COC(C)=O)C4 ZINC000028476299 563065977 /nfs/dbraw/zinc/06/59/77/563065977.db2.gz CYLFNPPSAIGLQD-SXBQZSJRSA-N 0 0 462.458 1.946 1 0 JDAFRN Cc1c(=O)c2ccccc2oc1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCN1CCOCC1 ZINC000028525151 563067434 /nfs/dbraw/zinc/06/74/34/563067434.db2.gz OGPKYRYFCRXAPA-NRFANRHFSA-N 0 0 491.544 1.460 1 0 JDAFRN CC(C)=CC(=O)O[C@H]1[C@@H](O)[C@@H](O)O[C@H]([C@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@@H]1O ZINC000028652364 563074100 /nfs/dbraw/zinc/07/41/00/563074100.db2.gz XVEVCPOACUOIOH-RUSJTPRDSA-N 0 0 470.474 1.400 1 0 biogenic,in-vitro JDAFRN O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(F)c1 ZINC000028653182 563074211 /nfs/dbraw/zinc/07/42/11/563074211.db2.gz VUNUMUBRGXERBC-SFHVURJKSA-N 0 0 486.529 1.954 1 0 JDAFRN COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@H](OC)O[C@H]3OC)C[C@@]12C ZINC000028702029 563074554 /nfs/dbraw/zinc/07/45/54/563074554.db2.gz CCPPGQSOZMDHEU-NPTMKTTCSA-N 0 0 494.537 1.936 1 0 JDAFRN C[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@@H](c3ccncc3)O2)O[C@H]1n1cnc2c1ncnc2N ZINC000028710248 563076091 /nfs/dbraw/zinc/07/60/91/563076091.db2.gz BGYMHTINYNDSHX-ZRQFPWCZSA-N 0 0 478.402 1.116 1 0 JDAFRN OCCN(CCO)c1nc(-c2ccccc2)c2nc(N(CCO)CCO)nc(-c3ccccc3)c2n1 ZINC000028710621 563076173 /nfs/dbraw/zinc/07/61/73/563076173.db2.gz PDMCAHZQRHBZAW-UHFFFAOYSA-N 0 0 490.564 1.336 1 0 JDAFRN CCO[C@H]1OC(=O)C[C@@H]1NC(=O)[C@H](C)N1CC=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O ZINC000028713489 563077346 /nfs/dbraw/zinc/07/73/46/563077346.db2.gz CNFSBLLUHITHBP-GFMVQQFFSA-N 0 0 479.533 1.910 1 0 JDAFRN CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@H](C)N1CC=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O ZINC000028713488 563077392 /nfs/dbraw/zinc/07/73/92/563077392.db2.gz CNFSBLLUHITHBP-AERZXCTGSA-N 0 0 479.533 1.910 1 0 JDAFRN O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1cc(=O)c(O)co1)OCc1cc(=O)c(O)co1 ZINC000028757473 563077886 /nfs/dbraw/zinc/07/78/86/563077886.db2.gz FRHWKFZWBASRKV-INIZCTEOSA-N 0 0 457.391 1.585 1 0 JDAFRN O=S(=O)(CCCCc1ccccc1)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1SC1CCCCC1 ZINC000028826567 563082543 /nfs/dbraw/zinc/08/25/43/563082543.db2.gz YKBHMIJRBHCAGE-YFNVTMOMSA-N 0 0 473.657 1.802 1 0 JDAFRN C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c1ccnc2-n1cncn1 ZINC000028826971 563082629 /nfs/dbraw/zinc/08/26/29/563082629.db2.gz DLNPHXOJDBJBBK-HNNXBMFYSA-N 0 0 451.512 1.679 1 0 JDAFRN O=C(N[C@@H]1CC[C@H](c2ccc(O)cc2)CNC1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1 ZINC000028827315 563082990 /nfs/dbraw/zinc/08/29/90/563082990.db2.gz VBVQWORFXCWYDA-QFBILLFUSA-N 0 0 464.526 1.839 1 0 JDAFRN CC(C)c1ccc(S(=O)(=O)CC(=O)N2CCOC[C@H]2C(=O)OCCCc2ccc[n+]([O-])c2)cc1 ZINC000028863784 563083558 /nfs/dbraw/zinc/08/35/58/563083558.db2.gz ALALNLZZBFAOMA-QFIPXVFZSA-N 0 0 490.578 1.621 1 0 JDAFRN Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3cccc(-c4cccnc4)c3)O2)c(=O)[nH]c1=O ZINC000028864696 563083594 /nfs/dbraw/zinc/08/35/94/563083594.db2.gz RPZMFAMRFLJXOI-OTWHNJEPSA-N 0 0 453.524 1.542 1 0 JDAFRN CC[C@@H]1C[C@H](O)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000028950670 563087100 /nfs/dbraw/zinc/08/71/00/563087100.db2.gz VIYNQEBUNVSDPK-QRVBRYPASA-N 0 0 490.022 1.379 1 0 JDAFRN CC[C@@H]1C[C@@H](O)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000028950672 563087123 /nfs/dbraw/zinc/08/71/23/563087123.db2.gz VIYNQEBUNVSDPK-GUDVDZBRSA-N 0 0 490.022 1.379 1 0 JDAFRN CCCSc1nc2c(nnn2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)c(N[C@@H]2C[C@H]2c2ccccc2)n1 ZINC000028957424 563088423 /nfs/dbraw/zinc/08/84/23/563088423.db2.gz WAAZWZXNFNZGJV-NGIYPOHESA-N 0 0 486.598 1.736 1 0 JDAFRN Cn1cnc(S(=O)(=O)N[C@H]2Cc3cc(Br)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965339 563089280 /nfs/dbraw/zinc/08/92/80/563089280.db2.gz OIPPZWZHRKWBOS-HNNXBMFYSA-N 0 0 479.360 1.353 1 0 JDAFRN COc1ccc([C@@H]2C[C@H]3O[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]4Oc4c(C)c(O)c(C)c(c43)O2)cc1 ZINC000028969944 563089623 /nfs/dbraw/zinc/08/96/23/563089623.db2.gz BVWNFYIRLQDZHV-MYWLWKOOSA-N 0 0 460.479 1.799 1 0 JDAFRN COCc1c(O)c(C)c2c3c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]3C[C@@H](c1ccc(O)cc1)O2 ZINC000028969911 563089635 /nfs/dbraw/zinc/08/96/35/563089635.db2.gz JFVFNGFBNXMZAT-MYWLWKOOSA-N 0 0 476.478 1.334 1 0 JDAFRN COc1cc(C)ccc1S(=O)(=O)[N-]n1ccc(C)c(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O ZINC000029040393 563091392 /nfs/dbraw/zinc/09/13/92/563091392.db2.gz XQOUFZUYEFZUSH-UHFFFAOYSA-N 0 0 497.577 1.549 1 0 JDAFRN CCCNC(=O)OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3NC2CCCC2)[C@](C)(O)[C@@H]1O ZINC000029040293 563091426 /nfs/dbraw/zinc/09/14/26/563091426.db2.gz DQBMXDWVUYSFGY-DPBUJNAFSA-N 0 0 468.942 1.980 1 0 JDAFRN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)[P@@](=O)([O-])O ZINC000029047955 563092620 /nfs/dbraw/zinc/09/26/20/563092620.db2.gz OOHHTYUAWYIPAM-ZQEFQCJFSA-N 0 0 493.497 1.361 1 0 JDAFRN Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccc(Br)cc2)n1 ZINC000029057293 563093651 /nfs/dbraw/zinc/09/36/51/563093651.db2.gz ACESJTDCKDSICF-XNIJJKJLSA-N 0 0 468.333 1.075 3 0 JDAFRN CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21 ZINC000029124588 563094431 /nfs/dbraw/zinc/09/44/31/563094431.db2.gz DEPOMCMQHWCFLP-XIXRRVGJSA-N 0 0 452.471 1.681 1 0 JDAFRN O=C(OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O)c1nn(Cc2cc(Cl)cc(Cl)c2)c2ccccc12 ZINC000029127445 563095793 /nfs/dbraw/zinc/09/57/93/563095793.db2.gz TUTIZQJRDZQKND-UJVKHXRXSA-N 0 0 483.304 1.348 1 0 JDAFRN Cn1cnc(S(=O)(=O)N[C@@H]2Cc3cc(Br)ccc3N(Cc3cncn3C)C2)c1 ZINC000029128554 563096289 /nfs/dbraw/zinc/09/62/89/563096289.db2.gz OUXJCDKCRIDGRL-OAHLLOKOSA-N 0 0 465.377 1.826 1 0 JDAFRN Cc1nc([C@H](C(=O)N(C)CCO)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)co1 ZINC000029130825 563097044 /nfs/dbraw/zinc/09/70/44/563097044.db2.gz LOBKVXVGQZRYKH-DNVJHFABSA-N 0 0 482.581 1.632 1 0 JDAFRN CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 ZINC000029223787 563098956 /nfs/dbraw/zinc/09/89/56/563098956.db2.gz SXRNCYAEBKYQNT-OALUTQOASA-N 0 0 457.483 1.153 1 0 JDAFRN O=C(CCC1CCCC1)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(NC2CCCC2)n1 ZINC000029315989 563099954 /nfs/dbraw/zinc/09/99/54/563099954.db2.gz UDHHOFDCGWIOCY-CIVUBGFFSA-N 0 0 474.562 1.701 1 0 JDAFRN O=C(CCc1ccccc1)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(NC2CCCC2)n1 ZINC000029316226 563099971 /nfs/dbraw/zinc/09/99/71/563099971.db2.gz OTQUGDYVSBJTMY-UGTJMOTHSA-N 0 0 482.541 1.364 1 0 JDAFRN O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCCn1ccnc1 ZINC000029468482 563104312 /nfs/dbraw/zinc/10/43/12/563104312.db2.gz VAAIOIFSTKQGBX-UHFFFAOYSA-N 0 0 496.014 1.791 1 0 JDAFRN COC(=O)CN[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 ZINC000029468297 563104321 /nfs/dbraw/zinc/10/43/21/563104321.db2.gz YVBYXJAHESZZER-RYRZJZHYSA-N 0 0 451.372 1.265 1 0 JDAFRN COC(=O)CCn1c2cscc2c(=O)n(CCN2CCN(c3ccccc3OC)CC2)c1=O ZINC000029474509 563104822 /nfs/dbraw/zinc/10/48/22/563104822.db2.gz FDBVMVALMYBNAU-UHFFFAOYSA-N 0 0 472.567 1.619 1 0 JDAFRN CC[C@]1(OC(=O)CC[C@H]([NH3+])C(=O)[O-])c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000029557329 563106755 /nfs/dbraw/zinc/10/67/55/563106755.db2.gz UZBPLBYAMNKGAE-GKVSMKOHSA-N 0 0 477.473 1.823 1 0 JDAFRN COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(F)cc1 ZINC000032024690 563109302 /nfs/dbraw/zinc/10/93/02/563109302.db2.gz ZMWNPICDYZAPGB-KZBKBXAESA-N 0 0 483.389 1.793 1 0 JDAFRN COCCNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c21 ZINC000032086795 563109509 /nfs/dbraw/zinc/10/95/09/563109509.db2.gz VQOFGNDNCUQAEQ-UHFFFAOYSA-N 0 0 480.496 1.851 1 0 JDAFRN CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c4ccccc4n(-c4nccs4)c3=O)cc1C2 ZINC000034176825 563112453 /nfs/dbraw/zinc/11/24/53/563112453.db2.gz SXMSIUHHVAMQCA-XMMPIXPASA-N 0 0 488.529 1.906 1 0 JDAFRN O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1cccnc1 ZINC000034873087 563117170 /nfs/dbraw/zinc/11/71/70/563117170.db2.gz TXFMDFIRHSQLJI-UXHICEINSA-N 0 0 459.547 1.485 1 0 JDAFRN CC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)[C@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000035273966 563119785 /nfs/dbraw/zinc/11/97/85/563119785.db2.gz HJZJKRIOLQAAGX-GOSISDBHSA-N 0 0 463.498 1.135 1 0 JDAFRN O=C1C(SCCO)=C(SCCO)C(=O)N1c1ccccc1I ZINC000035801650 563120381 /nfs/dbraw/zinc/12/03/81/563120381.db2.gz HSHUMGPCCOVECE-UHFFFAOYSA-N 0 0 451.307 1.827 1 0 JDAFRN c1nc2c(sc3nc(N4CCOCC4)c4c(c32)CCOC4)c(NCCN2CCOCC2)n1 ZINC000035850118 563120758 /nfs/dbraw/zinc/12/07/58/563120758.db2.gz IAASVKRMFFCTBS-UHFFFAOYSA-N 0 0 456.572 1.893 1 0 JDAFRN CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(C(=O)N2CCOCC2)CC1 ZINC000036143466 563122717 /nfs/dbraw/zinc/12/27/17/563122717.db2.gz PWGWTYGIDUNELV-UHFFFAOYSA-N 0 0 472.007 1.751 1 0 JDAFRN CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(F)cc2Cl)(C(=O)N2CCOCC2)CC1 ZINC000036143416 563122742 /nfs/dbraw/zinc/12/27/42/563122742.db2.gz NTWJEOHBQZOSKK-UHFFFAOYSA-N 0 0 489.997 1.890 1 0 JDAFRN CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c4ccccc4n(-c4cnsc4)c3=O)cc1C2 ZINC000036178009 563123417 /nfs/dbraw/zinc/12/34/17/563123417.db2.gz OHTRBNZFHDDORN-XMMPIXPASA-N 0 0 488.529 1.906 1 0 JDAFRN CCCc1nc(CC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nn12 ZINC000036242863 563124874 /nfs/dbraw/zinc/12/48/74/563124874.db2.gz ZLOXKBYVNBOBAO-UHFFFAOYSA-N 0 0 488.614 1.934 1 0 JDAFRN CN1CCOc2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)cc21 ZINC000036379061 563127365 /nfs/dbraw/zinc/12/73/65/563127365.db2.gz DXQBRDXSUQRLIU-UHFFFAOYSA-N 0 0 473.523 1.489 1 0 JDAFRN C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCN1S(=O)(=O)c1c(F)cccc1F ZINC000036380023 563127547 /nfs/dbraw/zinc/12/75/47/563127547.db2.gz LPMSEYYMXZLHBX-ZDUSSCGKSA-N 0 0 474.507 1.820 3 0 JDAFRN Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000036382542 563128123 /nfs/dbraw/zinc/12/81/23/563128123.db2.gz IOEWYLZWGJMLLR-UHFFFAOYSA-N 0 0 453.542 1.125 1 0 JDAFRN CC(=O)Nc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 ZINC000036382559 563128156 /nfs/dbraw/zinc/12/81/56/563128156.db2.gz JVZGOSRVBVNQQH-UHFFFAOYSA-N 0 0 481.552 1.111 1 0 JDAFRN CC(=O)Nc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c1 ZINC000036382560 563128159 /nfs/dbraw/zinc/12/81/59/563128159.db2.gz ADSAWNUSXXXKJF-UHFFFAOYSA-N 0 0 459.496 1.618 1 0 JDAFRN COCCNC(=O)c1c(CS(=O)(=O)c2ccccc2)noc1C(=O)NCc1ccccc1 ZINC000036384201 563128407 /nfs/dbraw/zinc/12/84/07/563128407.db2.gz XTENHFBNFLYQFI-UHFFFAOYSA-N 0 0 457.508 1.955 3 0 JDAFRN CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(C[C@H]3CCCO3)C(=O)[C@@]12C ZINC000036389015 563129756 /nfs/dbraw/zinc/12/97/56/563129756.db2.gz GHPJFHVSFNKMSR-KCYCFVLESA-N 0 0 458.511 1.546 3 0 JDAFRN CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@H]2OC(C)(C)O[C@@H]12 ZINC000036414333 563130069 /nfs/dbraw/zinc/13/00/69/563130069.db2.gz CHRCYXSEFJKYLY-PQKJENKHSA-N 0 0 497.549 1.277 1 0 JDAFRN CC(C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](O)[C@](O)(COC(=O)/C=C\c3ccc(O)cc3)[C@H]21 ZINC000038310184 563133785 /nfs/dbraw/zinc/13/37/85/563133785.db2.gz QDYVLLOYMJYQAA-BPJBXTEKSA-N 0 0 462.495 1.499 1 0 biogenic,in-vitro JDAFRN CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c4ccccc4n(-c4ccncn4)c3=O)cc1C2 ZINC000038660861 563135311 /nfs/dbraw/zinc/13/53/11/563135311.db2.gz BBWASBWDVJQKBD-RUZDIDTESA-N 0 0 483.488 1.240 1 0 JDAFRN CC(=O)O[C@H]1[C@@H](OC(C)=O)CC(C)(C)[C@]2(O)C[C@H](O)[C@H]3[C@@H](C)C4=CC(=O)O[C@]4(O)C[C@@H]3[C@@]12C ZINC000039067704 563136146 /nfs/dbraw/zinc/13/61/46/563136146.db2.gz GCGCZEGAELXNPM-AOHGUIDWSA-N 0 0 466.527 1.226 1 0 JDAFRN COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)OC(C)C)C[C@@]12C ZINC000040380203 563137454 /nfs/dbraw/zinc/13/74/54/563137454.db2.gz FWDGESPEYFCYPN-WTRWFAFPSA-N 0 0 452.500 1.986 1 0 JDAFRN Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N[C@H]1Cc2c3ccccc3[nH]c2CN(CC(=O)[O-])C1=O ZINC000040393583 563138524 /nfs/dbraw/zinc/13/85/24/563138524.db2.gz CRPZPOFLOPEEFP-FPOVZHCZSA-N 0 0 464.522 1.514 1 0 JDAFRN CC[C@@]1(OC(=O)Cn2ccnn2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 ZINC000040395236 563139100 /nfs/dbraw/zinc/13/91/00/563139100.db2.gz MRKAQZHMNCQNGT-DEOSSOPVSA-N 0 0 457.446 1.922 1 0 JDAFRN COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)cc(O)c1-c1ccccc1 ZINC000040401388 563139508 /nfs/dbraw/zinc/13/95/08/563139508.db2.gz FNCCYVHKAQVTEQ-AVKDXPDGSA-N 0 0 454.475 1.914 1 0 JDAFRN [NH3+][C@@H](CC(=O)N1N=CC[C@H]1C(=O)Nc1ccc(S(=O)(=O)[O-])cc1)Cc1cc(F)c(F)cc1F ZINC000040406006 563140049 /nfs/dbraw/zinc/14/00/49/563140049.db2.gz XYVYGZISFGVNNK-XIKOKIGWSA-N 0 0 484.456 1.836 1 0 JDAFRN O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)c1ccc(-c2ccnnc2)cc1 ZINC000040412444 563141004 /nfs/dbraw/zinc/14/10/04/563141004.db2.gz RCKDOULNEPKJHM-UHFFFAOYSA-N 0 0 451.508 1.172 1 0 JDAFRN COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCOCCCOCCF ZINC000040430928 563143692 /nfs/dbraw/zinc/14/36/92/563143692.db2.gz KZWLTMGYYYAWSP-KRWDZBQOSA-N 0 0 486.562 1.798 1 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 ZINC000040488586 563144533 /nfs/dbraw/zinc/14/45/33/563144533.db2.gz IMHLBCGJBOLIDR-NKPIKFEPSA-N 0 0 479.426 1.523 1 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(F)cc1 ZINC000040488967 563144637 /nfs/dbraw/zinc/14/46/37/563144637.db2.gz OANYFAHOQSRGRN-WCNKUFNJSA-N 0 0 497.416 1.663 1 0 JDAFRN CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)CCCCCNC1=O ZINC000040861694 563150162 /nfs/dbraw/zinc/15/01/62/563150162.db2.gz BKERXNNZLAYFGB-AQKFKSFVSA-N 0 0 469.586 1.531 1 0 JDAFRN COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cccnc2=O)[C@@H](F)[C@@H]1O)Oc1ccccc1 ZINC000040866898 563151208 /nfs/dbraw/zinc/15/12/08/563151208.db2.gz LXWLBMJUHGIEPQ-WIISEXIBSA-N 0 0 471.378 1.195 1 0 JDAFRN Cc1cccc(OCc2cn(C[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]4OC(C)(C)O[C@H]34)nn2)c1 ZINC000040895016 563153790 /nfs/dbraw/zinc/15/37/90/563153790.db2.gz AMUVDWFPTCJJJH-VBSBHUPXSA-N 0 0 455.471 1.133 1 0 JDAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3SCc2ccccc2Br)[C@H](O)[C@@H]1O ZINC000040900224 563154608 /nfs/dbraw/zinc/15/46/08/563154608.db2.gz CTTKAGNGUOSFJK-LSCFUAHRSA-N 0 0 453.318 1.493 1 0 JDAFRN COc1c[nH]c(CNC=C2C(=O)NC(=O)c3ccc(I)cc32)cc1=O ZINC000040917259 563155774 /nfs/dbraw/zinc/15/57/74/563155774.db2.gz BQVHAOBYHJYZSQ-QPEQYQDCSA-N 0 0 451.220 1.389 1 0 JDAFRN NS(=O)(=O)c1cc(S(N)(=O)=O)c(C(F)(F)F)cc1NC(=O)c1cc2ccccc2oc1=O ZINC000040917928 563155995 /nfs/dbraw/zinc/15/59/95/563155995.db2.gz YKGMTJGXBDTFKN-UHFFFAOYSA-N 0 0 491.425 1.359 1 0 JDAFRN CC(C)(C)OC(=O)NCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)OCc1ccccc1 ZINC000040918169 563156121 /nfs/dbraw/zinc/15/61/21/563156121.db2.gz GAPUWBDZESVSNZ-UHFFFAOYSA-N 0 0 492.573 1.164 1 0 JDAFRN CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1cccc(NS(C)(=O)=O)c1 ZINC000040934173 563157237 /nfs/dbraw/zinc/15/72/37/563157237.db2.gz LTPMAMKKBKZMKQ-YSIASYRMSA-N 0 0 479.599 1.990 1 0 JDAFRN CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)CN3c4ccccc4C4(CCOCC4)C3=O)cc1C2 ZINC000040934852 563157530 /nfs/dbraw/zinc/15/75/30/563157530.db2.gz MGYGQVKAZWNFAF-AREMUKBSSA-N 0 0 474.517 1.739 1 0 JDAFRN CC(C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](OC(=O)/C=C\c3ccc(O)cc3)[C@](O)(CO)[C@H]21 ZINC000040937019 563158105 /nfs/dbraw/zinc/15/81/05/563158105.db2.gz RJHVTZAZDRWBJX-BPJBXTEKSA-N 0 0 462.495 1.499 1 0 biogenic,in-vitro JDAFRN C[C@@H](NC(=O)[C@]1(O)CC[S@@](=O)C1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F ZINC000040940143 563158874 /nfs/dbraw/zinc/15/88/74/563158874.db2.gz SNJFIGZMGCIHDP-VQAXLKKUSA-N 0 0 496.927 1.931 1 0 JDAFRN O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)[C@H]2CCOC2)CC1 ZINC000040950861 563159612 /nfs/dbraw/zinc/15/96/12/563159612.db2.gz LFBIBRZDFVGXGR-KRWDZBQOSA-N 0 0 464.497 1.974 1 0 JDAFRN CC(=O)O[C@@H]1C[C@@]2(O)CC[C@@H]3[C@H]([C@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]2(C)C[C@@H]1O ZINC000042888857 563163381 /nfs/dbraw/zinc/16/33/81/563163381.db2.gz LWQBCHRQFIHRQT-MYYPDNBCSA-N 0 0 490.549 1.048 1 0 JDAFRN NC(=[NH2+])c1ccc(CNC(=O)CCN2c3ccccc3SC[C@H](NC(=O)CCC(=O)[O-])C2=O)cc1 ZINC000042965041 563163866 /nfs/dbraw/zinc/16/38/66/563163866.db2.gz XQFMBZRIUOBSRN-KRWDZBQOSA-N 0 0 497.577 1.465 1 0 JDAFRN CCOCCCN(C(C)=O)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000043010324 563164030 /nfs/dbraw/zinc/16/40/30/563164030.db2.gz KBZNRIRXODBQRN-XZOQPEGZSA-N 0 0 484.682 1.656 1 0 JDAFRN CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(OC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1 ZINC000043018006 563164692 /nfs/dbraw/zinc/16/46/92/563164692.db2.gz WPLGIYZSUVNLES-MRXNPFEDSA-N 0 0 494.365 1.747 1 0 JDAFRN NC(=[NH2+])c1ccc(CNC(=O)CCN2c3ccccc3SC[C@H](NCC(=O)[O-])C2=O)cc1 ZINC000043020493 563164995 /nfs/dbraw/zinc/16/49/95/563164995.db2.gz SIWZMTQGCVYGLS-INIZCTEOSA-N 0 0 455.540 1.159 1 0 JDAFRN CCCSc1nc2c(nnn2[C@@H]2C[C@H](c3nn[nH]n3)[C@@H](O)[C@H]2O)c(N[C@@H]2C[C@H]2c2ccccc2)n1 ZINC000043195841 563168340 /nfs/dbraw/zinc/16/83/40/563168340.db2.gz SAVVNOCOOLKEPU-SSDGSGIASA-N 0 0 494.585 1.655 1 0 JDAFRN C[C@@H]1CO[C@@H]([C@@H](O)[C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)[C@H]1C ZINC000044157020 563171880 /nfs/dbraw/zinc/17/18/80/563171880.db2.gz HHPPCGSBRMCORM-QTSUHJLRSA-N 0 0 492.653 1.974 1 0 JDAFRN CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3nccc4ncccc43)C[C@H]2C)cn1 ZINC000045254508 563182407 /nfs/dbraw/zinc/18/24/07/563182407.db2.gz MXGZJZWPSHCAPA-CVEARBPZSA-N 0 0 464.526 1.898 1 0 JDAFRN Cn1c(N)c([C@@H](CS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c(=N)n(C)c1=O ZINC000045255072 563182504 /nfs/dbraw/zinc/18/25/04/563182504.db2.gz YPGWPXDLKVQGGS-TZHYSIJRSA-N 0 0 462.553 1.871 1 0 JDAFRN Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)[C@@H](O)CO)c1=O ZINC000045288798 563184599 /nfs/dbraw/zinc/18/45/99/563184599.db2.gz PRZKVPSEKMHFIS-IBGZPJMESA-N 0 0 464.444 1.805 1 0 JDAFRN Cc1ccc(-c2nnc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)s2)o1 ZINC000045337691 563190642 /nfs/dbraw/zinc/19/06/42/563190642.db2.gz ZSCMYSGDPGMPFI-FTWQHDNSSA-N 0 0 452.916 1.866 1 0 JDAFRN O=C(CN(c1ncnc2c1ncn2[C@H]1CCCCO1)C1CC1)N[C@@H](CO)C(=O)OCc1ccccc1 ZINC000045348667 563191502 /nfs/dbraw/zinc/19/15/02/563191502.db2.gz TYKCKYNQSXXPPH-PZJWPPBQSA-N 0 0 494.552 1.715 1 0 JDAFRN CC(=O)Oc1ccc(/C=C/C(=O)O[C@@H]2C=C[C@@]3(C[C@H]2O)OC(C)(C)OC3=O)cc1OC(C)=O ZINC000045357814 563192613 /nfs/dbraw/zinc/19/26/13/563192613.db2.gz USTOLDXHFLOVAQ-FCPCTLECSA-N 0 0 460.435 1.831 1 0 JDAFRN NC(=O)CC[C@H](NC(=O)CN(c1nc(Cl)nc2nc[nH]c21)C1CC1)C(=O)OCc1ccccc1 ZINC000045387471 563194708 /nfs/dbraw/zinc/19/47/08/563194708.db2.gz LKPPQGWZTYXAKR-HNNXBMFYSA-N 0 0 485.932 1.469 1 0 JDAFRN [NH3+][C@@H](CC(=O)N1N=CC[C@H]1C(=O)NCc1ccc(OCC(=O)[O-])cc1)Cc1cc(F)c(F)cc1F ZINC000045498474 563196302 /nfs/dbraw/zinc/19/63/02/563196302.db2.gz BBEUIQGLDCVUCH-QRWLVFNGSA-N 0 0 492.454 1.730 1 0 JDAFRN CCCO[P@@](=O)(OC[C@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OCC(Cl)(Cl)Cl ZINC000049020786 563197628 /nfs/dbraw/zinc/19/76/28/563197628.db2.gz RIORHCUGGPKZOH-BEOHJBRQSA-N 0 0 496.668 1.383 1 0 JDAFRN CNC(=O)NC[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2ccccc2)[C@@H]2OC(C)(C)O[C@H]12 ZINC000049032541 563197977 /nfs/dbraw/zinc/19/79/77/563197977.db2.gz HMWGCNUDNQHGBX-NVQRDWNXSA-N 0 0 482.501 1.817 1 0 JDAFRN CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(N)cc4)nc(N4CCOCC4)c3s2)CC1 ZINC000049045594 563199274 /nfs/dbraw/zinc/19/92/74/563199274.db2.gz XIQSDGCEEMBYPW-UHFFFAOYSA-N 0 0 488.639 1.854 1 0 JDAFRN CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)N4CCOCC4)CC3)cn2)CC1 ZINC000049068425 563200950 /nfs/dbraw/zinc/20/09/50/563200950.db2.gz PNLYWRXTTZTKPC-UHFFFAOYSA-N 0 0 495.646 1.486 1 0 JDAFRN CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(Cn4c5cccc6c5n(c4=O)CC(=O)N6)nc3cc1C2 ZINC000049087612 563201628 /nfs/dbraw/zinc/20/16/28/563201628.db2.gz NIDRSUIUJBMPLL-VWLOTQADSA-N 0 0 468.473 1.371 1 0 JDAFRN OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC4CCCCC4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000049112004 563202375 /nfs/dbraw/zinc/20/23/75/563202375.db2.gz NXYQQUDNFQYLFU-IFPLKCGESA-N 0 0 464.946 1.947 1 0 JDAFRN Cc1ccccc1NC(=O)Cc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000049112860 563202556 /nfs/dbraw/zinc/20/25/56/563202556.db2.gz GSNAEQKSRSPWCT-PXOHRUDZSA-N 0 0 490.520 1.671 1 0 JDAFRN CC1(C)S[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)NCC(=O)OCc1ccccc1 ZINC000049116393 563202850 /nfs/dbraw/zinc/20/28/50/563202850.db2.gz GWIOKUSGQIWFEV-YDIMBITNSA-N 0 0 493.541 1.573 1 0 JDAFRN COC(=O)c1nc(Nc2ccc(F)cc2)nn1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049124852 563202923 /nfs/dbraw/zinc/20/29/23/563202923.db2.gz IDYOTSBWDRTCRT-YWTNHNAXSA-N 0 0 494.432 1.271 1 0 JDAFRN Cn1c2ccccc2c2nnc(Sc3nc(N4CCN(C)CC4)nc(N4CCN(C)CC4)n3)nc21 ZINC000049735194 563203237 /nfs/dbraw/zinc/20/32/37/563203237.db2.gz HHFUPZTXWAOEJP-UHFFFAOYSA-N 0 0 491.629 1.356 1 0 JDAFRN CCNC(=O)[C@H]1O[C@H](n2cnc3c2ncnc3NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H]1O ZINC000049792924 563203941 /nfs/dbraw/zinc/20/39/41/563203941.db2.gz ILBCDRCMAKDQGR-AHXJXLJNSA-N 0 0 495.418 1.244 1 0 JDAFRN COc1cccc(-c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)nn2)c1 ZINC000049793661 563204019 /nfs/dbraw/zinc/20/40/19/563204019.db2.gz DLLHEMSQLDZUNS-SJSRKZJXSA-N 0 0 472.925 1.911 1 0 JDAFRN Cn1c2ccccc2c2nnc(Sc3nc(N4CCOCC4)nc(N4CCOCC4)n3)nc21 ZINC000049803833 563204212 /nfs/dbraw/zinc/20/42/12/563204212.db2.gz CHAVJNNTKHFXMV-UHFFFAOYSA-N 0 0 465.543 1.526 1 0 JDAFRN O=C(NCc1ccccc1)c1cnc2ccc(S(=O)(=O)N[C@H]3CCCCNC3=O)cc2c1O ZINC000049808160 563204331 /nfs/dbraw/zinc/20/43/31/563204331.db2.gz RRNWQAVBVCSBQT-FQEVSTJZSA-N 0 0 468.535 1.405 1 0 JDAFRN Nc1n[nH]c(N)c1[C@H](CS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000053175095 563205126 /nfs/dbraw/zinc/20/51/26/563205126.db2.gz XTVDAFFTJXLBPG-AWEZNQCLSA-N 0 0 475.379 1.869 1 0 JDAFRN CC(=O)c1cc(C(=O)NOC[C@H](O)CO)c(Nc2ccc(I)cc2F)n1C ZINC000053295198 563205628 /nfs/dbraw/zinc/20/56/28/563205628.db2.gz CVWGXRGATRNFPQ-LLVKDONJSA-N 0 0 491.257 1.730 1 0 JDAFRN COC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1 ZINC000053683191 563205900 /nfs/dbraw/zinc/20/59/00/563205900.db2.gz UKCFUFHREWUXJJ-UHFFFAOYSA-N 0 0 450.503 1.246 1 0 in-vivo JDAFRN COc1cc2c3c(ccc(-c4ccccc4)c3c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC2 ZINC000058598759 563208321 /nfs/dbraw/zinc/20/83/21/563208321.db2.gz PZTAHEJWBGPZLJ-FHBCLOHASA-N 0 0 468.458 1.365 1 0 JDAFRN O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1 ZINC000059223353 563208913 /nfs/dbraw/zinc/20/89/13/563208913.db2.gz BZBMCXNNGKHYCO-INIZCTEOSA-N 0 0 464.461 1.474 1 0 JDAFRN CC(=O)NCCNc1nc2cc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)sc2c(=O)n1C ZINC000061903131 563210037 /nfs/dbraw/zinc/21/00/37/563210037.db2.gz CFMQADMUXIJDRW-UHFFFAOYSA-N 0 0 468.583 1.598 3 0 JDAFRN CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCc2cccs2)C(=O)N1CCCN1CCCC1=O ZINC000061920969 563210887 /nfs/dbraw/zinc/21/08/87/563210887.db2.gz LPSIFTFBZDKXFM-QGZVFWFLSA-N 0 0 460.600 1.978 3 0 JDAFRN COc1cc([C@H]2[C@@H]3CO[C@]4(O)C(=O)[C@H]2C[C@@H]([C@@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O ZINC000100773808 571818985 /nfs/dbraw/zinc/81/89/85/571818985.db2.gz RYFSLTQGWPBSRH-IVVJMXIUSA-N 0 0 484.457 1.070 1 0 endogenous,in-man JDAFRN C[C@@]12OC(=O)[C@H]3O[C@]31C(C)(C)C(=O)[C@@]1(O)C[C@@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]21O ZINC000100778996 571829697 /nfs/dbraw/zinc/82/96/97/571829697.db2.gz CDCHBVSDWNDPOE-LUDYIZRVSA-N 0 0 498.484 1.040 1 0 endogenous,in-man JDAFRN C[C@]12OC(=O)[C@H]3O[C@]31C(C)(C)C(=O)[C@@]1(O)C[C@@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]21O ZINC000100778997 571829729 /nfs/dbraw/zinc/82/97/29/571829729.db2.gz CDCHBVSDWNDPOE-SOGSPVAZSA-N 0 0 498.484 1.040 1 0 endogenous,in-man JDAFRN COC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000085877409 574416829 /nfs/dbraw/zinc/41/68/29/574416829.db2.gz LCQPFOZNYVLABG-FXVNIEKYSA-N 0 0 453.444 1.461 1 0 endogenous,in-man JDAFRN CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4cn[nH]c4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O ZINC000101011681 581096488 /nfs/dbraw/zinc/09/64/88/581096488.db2.gz TUUOOTOFTLPOMW-RDPSFJRHSA-N 0 0 464.478 1.966 1 0 JDAFRN CCOCC[C@@]1(Oc2ccc(Oc3ccc(-n4ccnc4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O ZINC000101012230 581096572 /nfs/dbraw/zinc/09/65/72/581096572.db2.gz FRIYTZJGYCAFHL-RDPSFJRHSA-N 0 0 464.478 1.762 1 0 JDAFRN CC(C)=CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)O[C@@H]1O ZINC000028652360 291451634 /nfs/dbraw/zinc/45/16/34/291451634.db2.gz XSVRTNDEOWGZRL-WAFPUELGSA-N 0 0 470.474 1.400 1 0 biogenic,in-vitro JDAFRN CC(C)[C@H](Cc1ccc2[nH]cc(OC(=O)[C@@H]3O[C@@](O)(CO)[C@H](O)[C@H]3O)c2c1)c1cccc(CO)c1 ZINC000085569271 291452496 /nfs/dbraw/zinc/45/24/96/291452496.db2.gz UYLMBSVYGITESK-SQFLVMJDSA-N 0 0 484.525 1.135 1 0 biogenic,in-vitro JDAFRN COc1cc(CCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2cc(-c3ccc4c(c3)OCO4)oc21 ZINC000032052683 291459646 /nfs/dbraw/zinc/45/96/46/291459646.db2.gz RAMYDZNQLYKTGB-MXCHMSEPSA-N 0 0 488.489 1.586 1 0 biogenic,in-vitro JDAFRN COc1cc2cc(C)c(C(=O)CCc3ccccc3)c(O)c2c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000085592558 291460064 /nfs/dbraw/zinc/46/00/64/291460064.db2.gz BENBJERTAOQKCW-HGJNJSGGSA-N 0 0 498.528 1.857 1 0 biogenic,in-vitro JDAFRN CCN(CCCNC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1)c1cccc(C)c1 ZINC000004057073 194372959 /nfs/dbraw/zinc/37/29/59/194372959.db2.gz GOIMQEDDXMLXJB-UHFFFAOYSA-N 0 0 491.614 1.114 3 0 JDAFRN COCCCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NCCCOC)cc2)cc1 ZINC000009490114 523375107 /nfs/dbraw/zinc/37/51/07/523375107.db2.gz LUMLBTGUNFIWIA-UHFFFAOYSA-N 0 0 456.586 1.983 1 0 JDAFRN CC(=O)C[C@H]1[C@@H](O)[C@@]2(Cc3c(cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)O2)O[C@@H]1CO ZINC000095914409 560055626 /nfs/dbraw/zinc/05/56/26/560055626.db2.gz FOHLPPIHKVBGJI-NKCATTGYSA-N 0 0 454.431 1.850 1 0 biogenic,in-vitro JDAFRN CCOC[C@@H]1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]1(C)[C@H]([C@@H](OC(C)=O)[C@@H]3O)C(C)(C)[C@@H](OC(C)=O)C[C@@H]1O ZINC000095913480 560056744 /nfs/dbraw/zinc/05/67/44/560056744.db2.gz DTXLHTNLCVLTBV-MROXQRSVSA-N 0 0 496.597 1.247 1 0 biogenic,in-vitro JDAFRN CC(C)CCc1ccc2[nH]c(CO)c(OC(=O)[C@@H]3O[C@@](O)(C4(O)CCCC4)[C@H](O)[C@H]3O)c2c1 ZINC000085569252 560069967 /nfs/dbraw/zinc/06/99/67/560069967.db2.gz XACAEAMDMZQHBC-RPLOAYLJSA-N 0 0 462.519 1.054 1 0 biogenic,in-vitro JDAFRN CC(C)CC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@H](C)[C@@H]1O ZINC000014825838 560226936 /nfs/dbraw/zinc/22/69/36/560226936.db2.gz KJGZFCSJCWHCFC-YVEZLPLXSA-N 0 0 450.488 1.349 1 0 in-vitro JDAFRN COc1cc2c(cc1OC)[C@@]1(O)C(=O)c3c(O)cc4c(c3O[C@@H]1CO2)[C@@H](OC)[C@H](O)C(C)(C)O4 ZINC000014963563 560228013 /nfs/dbraw/zinc/22/80/13/560228013.db2.gz RTUABMSWXKMPKI-WZFNVOLPSA-N 0 0 474.462 1.853 1 0 biogenic,in-vitro JDAFRN COC(=O)NCc1ccc(O[C@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000014444005 571706507 /nfs/dbraw/zinc/70/65/07/571706507.db2.gz LCQPFOZNYVLABG-PVPIVFLYSA-N 0 0 453.444 1.461 1 0 endogenous,in-man JDAFRN CN(CCN(C)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1)c1nc2ccccc2n1C ZINC000000598065 562918340 /nfs/dbraw/zinc/91/83/40/562918340.db2.gz PELVIWZRAPOYAC-UHFFFAOYSA-N 0 0 451.574 1.702 1 0 JDAFRN Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C(C)C)cc1 ZINC000003349468 562926968 /nfs/dbraw/zinc/92/69/68/562926968.db2.gz UJCVWOYUDPEVMU-OAQYLSRUSA-N 0 0 497.614 1.970 3 0 JDAFRN O=C1O[C@H]([C@H](O)Cn2ccc(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000003626402 562927406 /nfs/dbraw/zinc/92/74/06/562927406.db2.gz OBFNWLYGXWWMCZ-UYAOXDASSA-N 0 0 450.447 1.468 1 0 JDAFRN Cn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c32)n1 ZINC000003648926 562927660 /nfs/dbraw/zinc/92/76/60/562927660.db2.gz OUMRXKKBFYBYIL-UHFFFAOYSA-N 0 0 461.457 1.665 1 0 JDAFRN CC(=O)NN1C(=O)C[C@]2(C1=O)c1ccccc1C(=O)N(Cc1ccc(Br)cc1F)C2=O ZINC000003775501 562927723 /nfs/dbraw/zinc/92/77/23/562927723.db2.gz JXIDWOSHWDRGRD-NRFANRHFSA-N 0 0 488.269 1.819 1 0 JDAFRN NC(=[NH2+])c1ccc(CC(=O)C(=O)[O-])c(OCCNC(=O)c2ccc(C(=O)N3CCCC3)cc2)c1 ZINC000003815592 562928899 /nfs/dbraw/zinc/92/88/99/562928899.db2.gz SFKMIHNNDBBUAF-UHFFFAOYSA-N 0 0 466.494 1.212 1 0 JDAFRN CC(C)[C@H](NC(=O)Cn1c(-c2ccc(N)cc2)ncc(NS(C)(=O)=O)c1=O)C(=O)C(F)(F)F ZINC000003870765 562929702 /nfs/dbraw/zinc/92/97/02/562929702.db2.gz JWSWTHSJMGVOKE-HNNXBMFYSA-N 0 0 489.476 1.136 1 0 in-vivo JDAFRN COc1cccc(C(=O)N[C@H]2[C@H](n3cnc4c3ncnc4NCc3ccccc3)O[C@H](CO)[C@H]2O)c1 ZINC000003919770 562929837 /nfs/dbraw/zinc/92/98/37/562929837.db2.gz GWYYNIONMVSSCP-JJPBMRITSA-N 0 0 490.520 1.496 1 0 JDAFRN OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3NN2CCC(Sc3ccccc3)CC2)[C@H](O)[C@@H]1O ZINC000003930507 562930109 /nfs/dbraw/zinc/93/01/09/562930109.db2.gz LONOTIOGPDFYIZ-WVSUBDOOSA-N 0 0 492.989 1.675 1 0 JDAFRN COc1c(F)c(F)c(F)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N ZINC000003963103 562931128 /nfs/dbraw/zinc/93/11/28/562931128.db2.gz SNANURCXNCBFIA-UHFFFAOYSA-N 0 0 459.450 1.552 1 0 JDAFRN O=C([O-])[C@H](CNC(=O)[C@@H]1CCCn2c(/C=C/C3CC[NH2+]CC3)nnc21)NC(=O)OCc1ccccc1 ZINC000003973097 562931195 /nfs/dbraw/zinc/93/11/95/562931195.db2.gz UBJJRHHGGWEKRK-XIKIPACMSA-N 0 0 496.568 1.664 1 0 JDAFRN COc1cc2c(cc1OS(N)(=O)=O)CC[C@H]1[C@@H]3CC[C@H](OS(N)(=O)=O)[C@@]3(C)CC[C@H]21 ZINC000003975451 562931321 /nfs/dbraw/zinc/93/13/21/562931321.db2.gz AQSNIXKAKUZPSI-SSTWWWIQSA-N 0 0 460.574 1.722 1 0 in-vivo JDAFRN Cn1c2ccc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)cc2c(=O)n(C)c1=O ZINC000004078064 562932176 /nfs/dbraw/zinc/93/21/76/562932176.db2.gz WXTMRKTZGSJDQU-UHFFFAOYSA-N 0 0 482.562 1.222 3 0 JDAFRN CCOC(=O)N1CCC(NC(=O)c2ccc(OC)c(CN3CC(=O)N4CCC[C@H]4C3=O)c2)CC1 ZINC000004101469 562932411 /nfs/dbraw/zinc/93/24/11/562932411.db2.gz YBSFFYSGINYJRF-IBGZPJMESA-N 0 0 472.542 1.379 3 0 JDAFRN CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCC4(CC3)OCCO4)cc2C[C@@H]1C ZINC000004142209 562932533 /nfs/dbraw/zinc/93/25/33/562932533.db2.gz BSGRRRFJLSAOGA-INIZCTEOSA-N 0 0 450.557 1.904 3 0 JDAFRN CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)OCC(=O)NCc2ccccc2)c1 ZINC000004144661 562932569 /nfs/dbraw/zinc/93/25/69/562932569.db2.gz MAEPJLAUXQVHOG-UHFFFAOYSA-N 0 0 461.540 1.307 3 0 JDAFRN COc1cc(-c2nnn(CC(=O)N[C@H]3CCS(=O)(=O)C3)n2)ccc1OCc1ccccc1 ZINC000004388374 562933204 /nfs/dbraw/zinc/93/32/04/562933204.db2.gz GJBZNZIOSUQIER-KRWDZBQOSA-N 0 0 457.512 1.231 3 0 JDAFRN COc1cc(-c2nnn(CC(=O)N[C@@H]3CCS(=O)(=O)C3)n2)ccc1OCc1ccccc1 ZINC000004388373 562933239 /nfs/dbraw/zinc/93/32/39/562933239.db2.gz GJBZNZIOSUQIER-QGZVFWFLSA-N 0 0 457.512 1.231 3 0 JDAFRN O=C(CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccccc1 ZINC000004400731 562933374 /nfs/dbraw/zinc/93/33/74/562933374.db2.gz DSJBCAZKAGRZFZ-IBGZPJMESA-N 0 0 493.607 1.936 3 0 JDAFRN Cc1cc(=O)[nH]c2cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc12 ZINC000005542367 562934093 /nfs/dbraw/zinc/93/40/93/562934093.db2.gz OMELCXXTIBQUEY-SOUVJXGZSA-N 0 0 487.557 1.698 1 0 JDAFRN O=C(NCCS(=O)(=O)N1C(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1)OCc1ccccc1 ZINC000005811815 562935012 /nfs/dbraw/zinc/93/50/12/562935012.db2.gz CJZCPYPJNJJGEU-SFTDATJTSA-N 0 0 485.562 1.687 1 0 JDAFRN COC(=O)[C@]12CSCN1C(=O)C(C(C)=O)=NN2C(=O)[C@](OC)(c1ccccc1)C(F)(F)F ZINC000005850523 562935626 /nfs/dbraw/zinc/93/56/26/562935626.db2.gz SFZRZGLNYDVTSD-QZTJIDSGSA-N 0 0 473.429 1.280 1 0 JDAFRN CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CCN(c2ccccc2F)CC1 ZINC000006577845 562937842 /nfs/dbraw/zinc/93/78/42/562937842.db2.gz MZHLTULCDFBZMC-OAQYLSRUSA-N 0 0 490.557 1.922 3 0 aggregator JDAFRN Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)[C@H](C)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]2C)cc1 ZINC000008035563 562938806 /nfs/dbraw/zinc/93/88/06/562938806.db2.gz NGMCECBPHRTPDZ-QBVVTYTRSA-N 0 0 466.556 1.465 1 0 JDAFRN CCN(C(=O)CN1c2cc(S(=O)(=O)N3CCOCC3)ccc2OCC1=O)c1cccc(C)c1 ZINC000008589683 562942308 /nfs/dbraw/zinc/94/23/08/562942308.db2.gz TWOJHOLKFIHCDO-UHFFFAOYSA-N 0 0 473.551 1.794 1 0 JDAFRN COCCn1nnnc1CN(CCCN1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000008670111 562949034 /nfs/dbraw/zinc/94/90/34/562949034.db2.gz CQGNRONIRSOMDO-UHFFFAOYSA-N 0 0 469.590 1.915 3 0 JDAFRN NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000008687856 562953615 /nfs/dbraw/zinc/95/36/15/562953615.db2.gz PYPVNZAVCTXSRW-FQEVSTJZSA-N 0 0 486.500 1.208 3 0 aggregator JDAFRN C[C@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2cc(Br)ccc2O)C1=O ZINC000008883423 562955251 /nfs/dbraw/zinc/95/52/51/562955251.db2.gz REHABHFJBBHOET-LJQANCHMSA-N 0 0 462.256 1.810 3 0 JDAFRN C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)C=Cc3ccccc3)CC1)C2=O ZINC000009730329 562956880 /nfs/dbraw/zinc/95/68/80/562956880.db2.gz DADIWRIJMWRULY-BDTHFCNKSA-N 0 0 474.583 1.632 3 0 JDAFRN Cc1cc(C)cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1 ZINC000009961213 562957048 /nfs/dbraw/zinc/95/70/48/562957048.db2.gz SSSREPWKSOIFDY-IBGZPJMESA-N 0 0 470.551 1.646 3 0 JDAFRN C[NH2+][C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)[P@@](=O)([O-])O)C(C)C ZINC000013368147 562962137 /nfs/dbraw/zinc/96/21/37/562962137.db2.gz AFAFFSSNAUKMNO-HBMCJLEFSA-N 0 0 493.497 1.232 1 0 JDAFRN COC(=O)N1c2c(ccc3c2OCO3)[C@]23CC(=O)C[C@@]4(CCCN(C=O)[C@H]24)CC[C@]13C(=O)OC ZINC000013431706 562962360 /nfs/dbraw/zinc/96/23/60/562962360.db2.gz JHZSPIZZIWORMX-GDKQOWJMSA-N 0 0 470.478 1.915 1 0 JDAFRN O=C([O-])CS(=O)(=O)N1CCC(C(=O)N2CCC3(CCN(c4cc[nH+]cc4)C3)CC2)CC1 ZINC000013440596 562963094 /nfs/dbraw/zinc/96/30/94/562963094.db2.gz LRMUJKMRRPCARV-UHFFFAOYSA-N 0 0 450.561 1.027 1 0 JDAFRN O=C1Nc2ccc3ncsc3c2C1=CNc1ccc(S(=O)(=O)NCCOCCO)cc1 ZINC000013470487 562965316 /nfs/dbraw/zinc/96/53/16/562965316.db2.gz YYFFSHNCRZXJNQ-PTNGSMBKSA-N 0 0 460.537 1.989 1 0 JDAFRN Nc1nc2ncc(COC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)nc2c(=O)[nH]1 ZINC000013474433 562966766 /nfs/dbraw/zinc/96/67/66/562966766.db2.gz FXHPYKIZNUUZSU-GOSISDBHSA-N 0 0 474.477 1.876 1 0 JDAFRN COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(S(C)(=O)=O)CCC[NH2+]C2)C(=O)[O-])cc1 ZINC000013488154 562968157 /nfs/dbraw/zinc/96/81/57/562968157.db2.gz VBHVOJJDISNENC-MHECFPHRSA-N 0 0 490.578 1.650 1 0 JDAFRN CN(C)c1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O ZINC000013490004 562969072 /nfs/dbraw/zinc/96/90/72/562969072.db2.gz HJESDLDLPTXZBL-UHFFFAOYSA-N 0 0 473.471 1.895 1 0 JDAFRN COc1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)CN2CCN(C(N)=O)CC2)cc1 ZINC000013492137 562969651 /nfs/dbraw/zinc/96/96/51/562969651.db2.gz BGZVCNSRUXWDPB-UHFFFAOYSA-N 0 0 460.494 1.932 1 0 JDAFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCS(=O)(=O)CCCOCCc1nccs1)ccc2[O-] ZINC000013524281 562971221 /nfs/dbraw/zinc/97/12/21/562971221.db2.gz DEYJSXOMIQFTCS-UHFFFAOYSA-N 0 0 471.626 1.948 1 0 JDAFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCS(=O)(=O)NCCOCCc1ccccc1)ccc2[O-] ZINC000013524325 562971291 /nfs/dbraw/zinc/97/12/91/562971291.db2.gz YXGMFKWLOJRDOZ-UHFFFAOYSA-N 0 0 465.597 1.606 1 0 JDAFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCCS(=O)(=O)NCCOCc1ccccc1)ccc2[O-] ZINC000013524390 562971344 /nfs/dbraw/zinc/97/13/44/562971344.db2.gz MQZAFDVZOYYMIN-UHFFFAOYSA-N 0 0 465.597 1.954 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CCc2n[nH]cc2C1 ZINC000013539156 562973000 /nfs/dbraw/zinc/97/30/00/562973000.db2.gz RSABBRZQCYGQQN-SFHVURJKSA-N 0 0 469.567 1.743 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CCc2nn(C)cc2C1 ZINC000013539168 562973005 /nfs/dbraw/zinc/97/30/05/562973005.db2.gz KAONAVKWXXAOAV-IBGZPJMESA-N 0 0 483.594 1.753 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@@H]1CCc2nn(C)cc2C1 ZINC000013539172 562973023 /nfs/dbraw/zinc/97/30/23/562973023.db2.gz ZYHJZVYDYGLCOB-LJQANCHMSA-N 0 0 469.567 1.506 1 0 JDAFRN CCCNc1nc(-c2cnn(Cc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013582965 562975932 /nfs/dbraw/zinc/97/59/32/562975932.db2.gz OHYDAZXXQMGWMS-DYVMYPEFSA-N 0 0 465.514 1.172 1 0 JDAFRN CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)Cn1cccc(NC(=O)OCc2ccccc2)c1=O ZINC000013586996 562976970 /nfs/dbraw/zinc/97/69/70/562976970.db2.gz JUPCOYVTXNJINS-YLZCUGDYSA-N 0 0 484.509 1.467 1 0 JDAFRN CCCOc1cccc2c1CCC[C@@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013649528 562980999 /nfs/dbraw/zinc/98/09/99/562980999.db2.gz LXEDHYMSCONYRA-WUASKDLJSA-N 0 0 455.515 1.716 1 0 JDAFRN CC(C)Oc1ccc2c(c1)[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CCC2 ZINC000013649512 562981026 /nfs/dbraw/zinc/98/10/26/562981026.db2.gz GYVDRITUWHYJRF-GJVLWDRHSA-N 0 0 455.515 1.715 1 0 JDAFRN O=C1CC2(CC[C@H](O)C2)CC(=O)N1CC[C@@H](O)CN1CCN(c2nsc3ccccc32)CC1 ZINC000013650179 562981260 /nfs/dbraw/zinc/98/12/60/562981260.db2.gz FEPIVRHFKXOYNY-ZWKOTPCHSA-N 0 0 472.611 1.850 1 0 JDAFRN COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)CC(C)C)C3=N1 ZINC000013656325 562981842 /nfs/dbraw/zinc/98/18/42/562981842.db2.gz WSWNRLGDTCOFEI-BLRRAGTOSA-N 0 0 483.521 1.575 3 0 JDAFRN Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)N(C)C)[C@@H](O)[C@H]1O ZINC000013678681 562983807 /nfs/dbraw/zinc/98/38/07/562983807.db2.gz ZENSPEHRGDCKNU-QCUYGVNKSA-N 0 0 462.963 1.824 1 0 JDAFRN Nc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC[NH3+])C(=O)[O-])cc3)c(Cl)c2c(=O)[nH]1 ZINC000013728870 562985068 /nfs/dbraw/zinc/98/50/68/562985068.db2.gz FOBMKXTWIQBNJC-HNNXBMFYSA-N 0 0 458.906 1.693 1 0 JDAFRN CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(OC)OC ZINC000013759525 562989248 /nfs/dbraw/zinc/98/92/48/562989248.db2.gz PVWAECRYPMJXPR-ROUUACIJSA-N 0 0 465.547 1.527 1 0 JDAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(/C=C/CCCc2ccccc2)nc3N)[C@H](O)[C@@H]1O ZINC000013759780 562989321 /nfs/dbraw/zinc/98/93/21/562989321.db2.gz WFGDXVZGFMAXNH-VMHVOBJKSA-N 0 0 452.515 1.200 1 0 JDAFRN NC(=[NH2+])c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NC(=O)OCc3ccccc3)C(=O)[O-])C2)cc1 ZINC000013763351 562990401 /nfs/dbraw/zinc/99/04/01/562990401.db2.gz QHLANOGKLIJCAS-MJGOQNOKSA-N 0 0 467.482 1.350 1 0 JDAFRN C[NH2+][C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)[O-] ZINC000013765461 562990545 /nfs/dbraw/zinc/99/05/45/562990545.db2.gz NETWGENZKBHHIR-SSKFGXFMSA-N 0 0 453.539 1.682 1 0 JDAFRN O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3NC2CCCC2)O[C@@H]1CO)c1ccc(Cl)cc1 ZINC000013766378 562990698 /nfs/dbraw/zinc/99/06/98/562990698.db2.gz GKJYURKCQMTNAY-UNMKOGDSSA-N 0 0 472.933 1.883 1 0 JDAFRN CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C)C(=O)C(F)(F)F)C(C)C)C(C)C)C(C)C ZINC000013775843 562990850 /nfs/dbraw/zinc/99/08/50/562990850.db2.gz ZMUXQSPYJHQGDH-OEAJRASXSA-N 0 0 480.528 1.065 1 0 JDAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Cc2ccc(Cl)cc2Cl)[C@H](O)[C@@H]1O ZINC000013780799 562991976 /nfs/dbraw/zinc/99/19/76/562991976.db2.gz AYIOONPUFNVWIY-KSVNGYGVSA-N 0 0 495.323 1.070 1 0 JDAFRN COc1ccccc1OCC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 ZINC000013782855 562992714 /nfs/dbraw/zinc/99/27/14/562992714.db2.gz LPHYFVMMGUVREO-UHFFFAOYSA-N 0 0 453.499 1.965 1 0 JDAFRN CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@]21[C@H]1C(=O)CCC[C@@H]13 ZINC000013782991 562992819 /nfs/dbraw/zinc/99/28/19/562992819.db2.gz XMPZYFWUZHWNMD-IPTCVQIQSA-N 0 0 468.506 1.934 1 0 JDAFRN CCCCn1c2ncn(S(=O)(=O)c3ccccc3C(=O)OC)c2c(=O)n(CCCC)c1=O ZINC000013806658 562995260 /nfs/dbraw/zinc/99/52/60/562995260.db2.gz GZMPVUPEEMXMQY-UHFFFAOYSA-N 0 0 462.528 1.984 1 0 JDAFRN CCOC(=O)[C@@H]1C(C(=O)OC)=C(C(=O)OC)c2ccccc2N1S(=O)(=O)C(F)(F)F ZINC000013814183 562996185 /nfs/dbraw/zinc/99/61/85/562996185.db2.gz WHEBWUJCFYVKAK-ZDUSSCGKSA-N 0 0 451.375 1.388 3 0 JDAFRN COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)c2ccco2)C3=N1 ZINC000013816933 562996604 /nfs/dbraw/zinc/99/66/04/562996604.db2.gz YRSATVSPNJCUOZ-KTFOVYJUSA-N 0 0 465.462 1.255 1 0 JDAFRN COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)c2cc(C)oc2C)C3=N1 ZINC000013816937 562996605 /nfs/dbraw/zinc/99/66/05/562996605.db2.gz JIIRTYXBYZEBHI-MLUNNPJHSA-N 0 0 493.516 1.872 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)n[nH]c2c1 ZINC000013818810 562997097 /nfs/dbraw/zinc/99/70/97/562997097.db2.gz DTBUIBMOCNSWKE-UHFFFAOYSA-N 0 0 480.550 1.874 1 0 JDAFRN CC(C)C[C@H](NC(=O)COc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000013819248 562997161 /nfs/dbraw/zinc/99/71/61/562997161.db2.gz BFPUIOQNJUXNHM-STWLZBDKSA-N 0 0 470.522 1.925 1 0 JDAFRN O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000013820859 562997594 /nfs/dbraw/zinc/99/75/94/562997594.db2.gz NZLUWSOLFYRHOA-UHFFFAOYSA-N 0 0 474.583 1.784 1 0 JDAFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(N)=O ZINC000013824400 562998099 /nfs/dbraw/zinc/99/80/99/562998099.db2.gz JPGLOJKGALKWIG-LDVJMBRRSA-N 0 0 499.608 1.695 1 0 JDAFRN Nc1nc(NCCc2ccc(/C=C/c3ccccc3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013823887 562998145 /nfs/dbraw/zinc/99/81/45/562998145.db2.gz PBPQKLNPYWIIIM-QKYGEXCFSA-N 0 0 488.548 1.845 1 0 JDAFRN COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC/C=C/CNC(C)=O ZINC000013826981 562998639 /nfs/dbraw/zinc/99/86/39/562998639.db2.gz XKWXQUHAKHBQTO-XBLVEGMJSA-N 0 0 483.525 1.229 1 0 JDAFRN Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(NCC(c2ccccc2)c2ccccc2)n1 ZINC000013834778 563001055 /nfs/dbraw/zinc/00/10/55/563001055.db2.gz DWLRQCKPLTUZSI-ZDXOVATRSA-N 0 0 462.510 1.264 1 0 JDAFRN O=C(C1CCN(c2ccncn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000013835773 563001537 /nfs/dbraw/zinc/00/15/37/563001537.db2.gz VSGXABIFGUPLNN-UHFFFAOYSA-N 0 0 494.415 1.989 1 0 JDAFRN O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)c1ccc(-c2cccnc2)cc1 ZINC000013860419 563002092 /nfs/dbraw/zinc/00/20/92/563002092.db2.gz HXNKEUNXCLKSAO-UHFFFAOYSA-N 0 0 450.520 1.777 1 0 JDAFRN CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(C(N)=[NH2+])cc2)C1=O)[C@@H](CC(=O)[O-])c1ccccc1 ZINC000013862526 563002849 /nfs/dbraw/zinc/00/28/49/563002849.db2.gz JJRXRYQFMPKDBH-SBUREZEXSA-N 0 0 451.483 1.412 1 0 JDAFRN [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1 ZINC000013885858 563004206 /nfs/dbraw/zinc/00/42/06/563004206.db2.gz GMTUDRSCGYZOMD-QRWLVFNGSA-N 0 0 479.512 1.834 1 0 JDAFRN [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1 ZINC000013885859 563004260 /nfs/dbraw/zinc/00/42/60/563004260.db2.gz GMTUDRSCGYZOMD-YWZLYKJASA-N 0 0 479.512 1.834 1 0 JDAFRN CC[C@]1(OC(=O)[C@@H]([NH3+])CCC(=O)[O-])c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000013890278 563004337 /nfs/dbraw/zinc/00/43/37/563004337.db2.gz UISWBKFSNGHIFL-GKVSMKOHSA-N 0 0 477.473 1.823 1 0 JDAFRN CN(C)C(=O)[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 ZINC000014947843 563006861 /nfs/dbraw/zinc/00/68/61/563006861.db2.gz PMAFVWONXLLPOZ-JBACZVJFSA-N 0 0 461.559 1.827 1 0 JDAFRN CS(=O)(=O)c1ccc(-c2noc([C@@H](CCO)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(Cl)c1 ZINC000014948497 563006903 /nfs/dbraw/zinc/00/69/03/563006903.db2.gz SFTSSOGQVJWKJX-XEGUGMAKSA-N 0 0 460.915 1.157 1 0 JDAFRN C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3o2)C1=O ZINC000014950113 563007067 /nfs/dbraw/zinc/00/70/67/563007067.db2.gz XNSIFTKEVAXGSM-WFASDCNBSA-N 0 0 455.920 1.213 1 0 JDAFRN C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O ZINC000014950092 563007079 /nfs/dbraw/zinc/00/70/79/563007079.db2.gz PHLKBODTBJLXRD-WFASDCNBSA-N 0 0 471.988 1.681 1 0 in-vivo JDAFRN C[C@@H](C(=O)N1CCN(C)CC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950150 563007142 /nfs/dbraw/zinc/00/71/42/563007142.db2.gz JMIVLNOCPDITSR-YWZLYKJASA-N 0 0 479.002 1.535 1 0 JDAFRN CCc1c2nc(-c3cc(C(C)=O)cnc3OCCOC)[nH]c(=O)c2nn1CCN1CCOCC1 ZINC000014955611 563007422 /nfs/dbraw/zinc/00/74/22/563007422.db2.gz ZEDUDRXUCRVYAH-UHFFFAOYSA-N 0 0 470.530 1.716 1 0 JDAFRN CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSCCC(=O)N[C@@H](C)C(=O)N1 ZINC000014960534 563008378 /nfs/dbraw/zinc/00/83/78/563008378.db2.gz SZQXWWGPBYKSPP-YZWLLOJKSA-N 0 0 459.678 1.706 1 0 JDAFRN C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)nc2)C1=O ZINC000014965214 563009067 /nfs/dbraw/zinc/00/90/67/563009067.db2.gz ZNUDWIGYNVFNNO-BBRMVZONSA-N 0 0 499.014 1.590 1 0 JDAFRN CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccccc3)C2)CC1 ZINC000015935579 563012009 /nfs/dbraw/zinc/01/20/09/563012009.db2.gz DFKHCTMSWQYCAV-IBGZPJMESA-N 0 0 452.577 1.076 3 0 JDAFRN O=C(NCCS(=O)(=O)N1C(=O)[C@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1)OCc1ccccc1 ZINC000017213688 563013769 /nfs/dbraw/zinc/01/37/69/563013769.db2.gz CJZCPYPJNJJGEU-RTWAWAEBSA-N 0 0 485.562 1.687 1 0 JDAFRN Cc1nc(N)c(N2CCN(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)c(=O)[nH]1 ZINC000017256940 563014028 /nfs/dbraw/zinc/01/40/28/563014028.db2.gz ITFJCPKTZBZWGS-UHFFFAOYSA-N 0 0 468.583 1.730 1 0 JDAFRN CN(C(=O)[C@H](Cc1ccc([C@H](N)NN)cc1)NS(=O)(=O)Cc1ccccc1)C1CCCC1 ZINC000019172699 563014745 /nfs/dbraw/zinc/01/47/45/563014745.db2.gz CWIQDOZXBVFZKT-FCHUYYIVSA-N 0 0 459.616 1.539 1 0 JDAFRN CN(C(=O)[C@H](Cc1ccc([C@@H](N)NN)cc1)NS(=O)(=O)Cc1ccccc1)C1CCCC1 ZINC000019172696 563014754 /nfs/dbraw/zinc/01/47/54/563014754.db2.gz CWIQDOZXBVFZKT-VXKWHMMOSA-N 0 0 459.616 1.539 1 0 JDAFRN CC(C)CCNC(=O)CN(CCCN1CCOCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 ZINC000019941080 563015521 /nfs/dbraw/zinc/01/55/21/563015521.db2.gz ZDNCTUQHGJQAFO-UHFFFAOYSA-N 0 0 475.569 1.192 3 0 JDAFRN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCOCC3)c21 ZINC000020114095 563015778 /nfs/dbraw/zinc/01/57/78/563015778.db2.gz JDGJNQQCISWIQH-UHFFFAOYSA-N 0 0 458.378 1.359 3 0 aggregator JDAFRN CN1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1 ZINC000020286457 563016013 /nfs/dbraw/zinc/01/60/13/563016013.db2.gz SQXQDBCVYSPIAD-NRFANRHFSA-N 0 0 456.568 1.235 3 0 aggregator JDAFRN CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000020284972 563016037 /nfs/dbraw/zinc/01/60/37/563016037.db2.gz BQOHUIAAHZVAPQ-JOCHJYFZSA-N 0 0 486.594 1.779 3 0 JDAFRN CCOC(=O)C1=NO[C@]2(C(=O)CO)[C@H]1C[C@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C ZINC000025993281 563021113 /nfs/dbraw/zinc/02/11/13/563021113.db2.gz YNGNRWZAHNJPGG-YTIMHSNZSA-N 0 0 457.523 1.741 1 0 JDAFRN Cc1cn([C@@H]2C[C@@H](O)[C@@H](CNC(=O)COc3ccc(OCc4ccccc4)cc3)O2)c(=O)[nH]c1=O ZINC000025988519 563021123 /nfs/dbraw/zinc/02/11/23/563021123.db2.gz IVTLUFYIBSTTOG-XPNTWCBSSA-N 0 0 481.505 1.268 1 0 JDAFRN Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)COc3ccc(OCc4ccccc4)cc3)O2)c(=O)[nH]c1=O ZINC000025988537 563021181 /nfs/dbraw/zinc/02/11/81/563021181.db2.gz IVTLUFYIBSTTOG-XJUOHMSHSA-N 0 0 481.505 1.268 1 0 JDAFRN NC(=[NH2+])c1ccc(C2=NO[C@H](CC(=O)N[C@@H](CC(=O)[O-])C(=O)N3CCC4CCC(CC4)C3)C2)cc1 ZINC000026170253 563023308 /nfs/dbraw/zinc/02/33/08/563023308.db2.gz HPCBRWYPXZMLRE-XRSZAFJQSA-N 0 0 483.569 1.852 1 0 JDAFRN CCCc1cc(=O)n(CC(=O)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026170600 563023316 /nfs/dbraw/zinc/02/33/16/563023316.db2.gz CBTOFFZALGYFNR-UHFFFAOYSA-N 0 0 473.537 1.946 1 0 JDAFRN CC(=O)N(CCOc1ccccc1)CCc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1 ZINC000026262495 563024763 /nfs/dbraw/zinc/02/47/63/563024763.db2.gz MRCVJUCCOZRKEL-UHFFFAOYSA-N 0 0 454.570 1.882 1 0 JDAFRN COc1cccc(CCC(=O)N2CCN(C(=O)N3C(=O)[C@H](CC4CC[NH2+]CC4)[C@H]3C(=O)[O-])CC2)c1 ZINC000026284841 563025524 /nfs/dbraw/zinc/02/55/24/563025524.db2.gz TUUQUGIFKQSJSD-IRLDBZIGSA-N 0 0 486.569 1.193 1 0 JDAFRN O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCc2ccccc2)CC1 ZINC000026376048 563026155 /nfs/dbraw/zinc/02/61/55/563026155.db2.gz ZWNQLNNVHMLKBK-GGAORHGYSA-N 0 0 484.597 1.965 1 0 JDAFRN CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CCO ZINC000026378690 563026501 /nfs/dbraw/zinc/02/65/01/563026501.db2.gz LEJOKQDEVPYPQC-VMXMFDLUSA-N 0 0 479.618 1.901 1 0 JDAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4cccs4)CC3)c(F)c2)C(=O)O1 ZINC000026390808 563027179 /nfs/dbraw/zinc/02/71/79/563027179.db2.gz KKAMJOFZIARBPM-INIZCTEOSA-N 0 0 482.559 1.859 1 0 JDAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CSc4ncccc4O)C3)[C@H](C)[C@H]12 ZINC000026477907 563028256 /nfs/dbraw/zinc/02/82/56/563028256.db2.gz IFRWRAJDVXDNCW-ZOMUANAPSA-N 0 0 451.570 1.497 1 0 JDAFRN Cc1ccc(OCCNC(=O)[C@H](CC(=O)[O-])NC(=O)CCCOc2ccc(C(N)=[NH2+])cc2)cc1C ZINC000026502263 563029252 /nfs/dbraw/zinc/02/92/52/563029252.db2.gz ZXBIBEGTYQXVPE-NRFANRHFSA-N 0 0 484.553 1.901 1 0 JDAFRN CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](NC(=O)Cc3cccs3)[C@H]2SC1 ZINC000026504537 563029396 /nfs/dbraw/zinc/02/93/96/563029396.db2.gz JNMXRZLTEMBYQV-MAUKXSAKSA-N 0 0 452.554 1.849 1 0 JDAFRN CCOC(=O)N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=[NH+]CCCN3)c2)CC1)C(=O)[O-] ZINC000026577049 563030685 /nfs/dbraw/zinc/03/06/85/563030685.db2.gz INPJXWNSGITHFI-SFHVURJKSA-N 0 0 460.535 1.076 1 0 JDAFRN CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1CCCC[NH2+]CCCCCCNC1=O)P(=O)([O-])[O-] ZINC000026577728 563030859 /nfs/dbraw/zinc/03/08/59/563030859.db2.gz VQRAQARVKZXXCJ-CEXWTWQISA-N 0 0 462.572 1.839 1 0 JDAFRN O=C([O-])[C@H](CNC(=O)[C@@H]1CCCn2c(CCC3CC[NH2+]CC3)nnc21)NC(=O)OCc1ccccc1 ZINC000026579721 563031280 /nfs/dbraw/zinc/03/12/80/563031280.db2.gz NJHGFLNQVAIERE-UXHICEINSA-N 0 0 498.584 1.584 1 0 JDAFRN O=C([O-])C[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC3=[NH+]CCCN3)c2)C1)c1cccnc1 ZINC000026733229 563034320 /nfs/dbraw/zinc/03/43/20/563034320.db2.gz IJIQSYZFWKZVHL-LPHOPBHVSA-N 0 0 450.499 1.528 1 0 JDAFRN O=C([O-])C[C@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC3=[NH+]CCCN3)c2)C1)c1cccnc1 ZINC000026733237 563034339 /nfs/dbraw/zinc/03/43/39/563034339.db2.gz IJIQSYZFWKZVHL-APWZRJJASA-N 0 0 450.499 1.528 1 0 JDAFRN Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@@H](O)O2)c(OCc2ccc(I)cc2)n1 ZINC000026736703 563034527 /nfs/dbraw/zinc/03/45/27/563034527.db2.gz GPEXEODESVIUJO-ZETOZRRWSA-N 0 0 469.239 1.190 1 0 JDAFRN CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)OC(C)(C)C ZINC000026752137 563035337 /nfs/dbraw/zinc/03/53/37/563035337.db2.gz SJQQLUSBNNZLDG-GJZGRUSLSA-N 0 0 472.583 1.005 1 0 JDAFRN COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 ZINC000026840130 563036679 /nfs/dbraw/zinc/03/66/79/563036679.db2.gz KSYQFBRGFAUSLN-UGIAOEMDSA-N 0 0 465.399 1.653 1 0 JDAFRN CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOc1ccccc1 ZINC000026839995 563036724 /nfs/dbraw/zinc/03/67/24/563036724.db2.gz BYZHHLUMYCKODU-TWFHAPMSSA-N 0 0 455.536 1.813 1 0 JDAFRN NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCc1ccc(O)cc1)C(=O)[O-] ZINC000027079616 563039008 /nfs/dbraw/zinc/03/90/08/563039008.db2.gz PEINSIUDDOMLCY-VXKWHMMOSA-N 0 0 495.580 1.501 1 0 JDAFRN O=C(Cc1ccccc1)NC[C@H]1O[C@H](n2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O ZINC000027103936 563040154 /nfs/dbraw/zinc/04/01/54/563040154.db2.gz JOPZOEGXUHQBAR-FMNIHWTGSA-N 0 0 474.521 1.417 1 0 JDAFRN CC(C)CCNC(=O)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C ZINC000027213683 563042200 /nfs/dbraw/zinc/04/22/00/563042200.db2.gz TZZAKFIUSWUKPG-MZLICYQSSA-N 0 0 484.682 1.734 1 0 JDAFRN O=C([C@H](O)CO)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 ZINC000027416055 563043596 /nfs/dbraw/zinc/04/35/96/563043596.db2.gz HBUJYEUPIIJJOS-RHSMWYFYSA-N 0 0 465.409 1.326 1 0 investigational JDAFRN Cc1ccc(COC[C@H]2O[C@@H](Cc3nc(N)nc(NC4Cc5ccccc5C4)n3)[C@H](O)[C@@H]2O)cc1 ZINC000027440296 563044382 /nfs/dbraw/zinc/04/43/82/563044382.db2.gz USEFHPBRHAXAPQ-SGKWCMOWSA-N 0 0 477.565 1.590 1 0 JDAFRN Nc1nc(C[C@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H]2O)nc(NC2Cc3ccccc3C2)n1 ZINC000027442714 563044471 /nfs/dbraw/zinc/04/44/71/563044471.db2.gz YSVLGSLFMTZEMY-YXPKMTABSA-N 0 0 463.538 1.282 1 0 JDAFRN NC(=[NH2+])NCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C1N=NN=N1 ZINC000027550077 563045929 /nfs/dbraw/zinc/04/59/29/563045929.db2.gz DHMGKUXNNGPRNT-IRXDYDNUSA-N 0 0 487.565 1.656 1 0 JDAFRN CCOC(=O)C1=C(COCCNS(N)(=O)=O)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000027655892 563049014 /nfs/dbraw/zinc/04/90/14/563049014.db2.gz VSRSEHUCBQIAFY-QTIQAUKSSA-N 0 0 487.962 1.941 1 0 JDAFRN CCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3OC)[C@@H](O)[C@@H]1OC(=O)CCCC ZINC000027712065 563049833 /nfs/dbraw/zinc/04/98/33/563049833.db2.gz ULWSVESGINGLGI-AXMDWLFASA-N 0 0 450.492 1.929 1 0 JDAFRN COc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C ZINC000027714466 563049993 /nfs/dbraw/zinc/04/99/93/563049993.db2.gz BZRRRMWVMCDLRU-MBMVNNNZSA-N 0 0 450.492 1.640 1 0 JDAFRN C[C@@H](C(=O)N1CCN(CCCSc2ccccc2)CC1)n1cnc2c1c(=O)n(C)c(=O)n2C ZINC000027720878 563050262 /nfs/dbraw/zinc/05/02/62/563050262.db2.gz OVAFOBRNGFNGOH-KRWDZBQOSA-N 0 0 470.599 1.321 1 0 JDAFRN CC(=O)Oc1ccccc1C(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 ZINC000027850422 563051849 /nfs/dbraw/zinc/05/18/49/563051849.db2.gz UCKTXIAOIVARNQ-UHFFFAOYSA-N 0 0 462.436 1.692 1 0 JDAFRN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C[C@H](NC(C)=O)C(=O)OC)cccc3nc2-1 ZINC000027900899 563053329 /nfs/dbraw/zinc/05/33/29/563053329.db2.gz SGNICQGUYUAELS-FNZWTVRRSA-N 0 0 491.500 1.300 1 0 JDAFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2cccc(/C=C(\NC(C)=O)C(=O)OC)c2cc1C3 ZINC000027978938 563053481 /nfs/dbraw/zinc/05/34/81/563053481.db2.gz SHHXACDDXKAGJA-FMKXQDAKSA-N 0 0 489.484 1.730 1 0 JDAFRN C[S@](=O)CCC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 ZINC000028016345 563055090 /nfs/dbraw/zinc/05/50/90/563055090.db2.gz UMFQHYQPHJENQW-SSEXGKCCSA-N 0 0 468.645 1.688 1 0 JDAFRN CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCN1C(=O)c2ccccc2C1=O ZINC000028020617 563055224 /nfs/dbraw/zinc/05/52/24/563055224.db2.gz OSLUAPCERJMPFN-SELNLUPBSA-N 0 0 493.541 1.573 1 0 JDAFRN C[NH2+][C@H](C(=O)N[C@@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)[C@H](C)O)C(C)(C)c1ccccc1 ZINC000028347788 563060925 /nfs/dbraw/zinc/06/09/25/563060925.db2.gz QOQBALXJNREIME-SMRISZGQSA-N 0 0 461.603 1.932 1 0 JDAFRN CCOc1ccc(CCC(=O)c2c(O)cc(Cl)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000028373373 563062514 /nfs/dbraw/zinc/06/25/14/563062514.db2.gz IWRUKKIVIXIBRH-DODNOZFWSA-N 0 0 482.913 1.439 1 0 JDAFRN CN(CCN1CCN(c2ccc(F)cc2F)CC1)c1nc2nc(-c3ccco3)nn2c(N)n1 ZINC000028379175 563062752 /nfs/dbraw/zinc/06/27/52/563062752.db2.gz DKCOTCJUXKLWCS-UHFFFAOYSA-N 0 0 455.473 1.898 1 0 JDAFRN O=C([O-])C[C@H](NC(=O)C1CCN(C(=O)CCCNC2=[NH+]CCN2)CC1)c1cnc2ccccc2c1 ZINC000028379149 563062792 /nfs/dbraw/zinc/06/27/92/563062792.db2.gz AQAUYHNXROATLO-NRFANRHFSA-N 0 0 480.569 1.434 1 0 JDAFRN O=C([O-])C[C@@H](NC(=O)C1CCN(C(=O)CCCNC2=[NH+]CCN2)CC1)c1cnc2ccccc2c1 ZINC000028379142 563062830 /nfs/dbraw/zinc/06/28/30/563062830.db2.gz AQAUYHNXROATLO-OAQYLSRUSA-N 0 0 480.569 1.434 1 0 JDAFRN [NH3+][C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(OCC(=O)[O-])cc1)Cc1ccccc1F ZINC000028387138 563063271 /nfs/dbraw/zinc/06/32/71/563063271.db2.gz RLUFYCVWOAJGNF-NQIIRXRSSA-N 0 0 457.502 1.856 1 0 JDAFRN CCOc1ccc(CCC(=O)c2c(O)cc(C(C)C)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000028386926 563063323 /nfs/dbraw/zinc/06/33/23/563063323.db2.gz FMFDIEUZQZXVQG-XDXGNBCUSA-N 0 0 490.549 1.909 1 0 JDAFRN COC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2OC2Sc3ccccc3S2)c(=O)n1 ZINC000028461799 563064634 /nfs/dbraw/zinc/06/46/34/563064634.db2.gz POTZPXDBOBWOMZ-JUTUQKRISA-N 0 0 453.498 1.239 1 0 JDAFRN O=C(CNC(=O)c1cccc(I)c1)NCC(=O)OCCc1ccccc1 ZINC000028523511 563066872 /nfs/dbraw/zinc/06/68/72/563066872.db2.gz SDDXXXHJLOSPTI-UHFFFAOYSA-N 0 0 466.275 1.923 1 0 JDAFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC(=O)N1[C@@H](Cc1ccccc1)C(=O)NCC(C)C ZINC000028525128 563067502 /nfs/dbraw/zinc/06/75/02/563067502.db2.gz AEZZCFDDKMKSKI-RJGXRXQPSA-N 0 0 479.577 1.871 1 0 JDAFRN CC(=O)O[C@H]1C[C@@H](C(=O)NCCO)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O ZINC000028525794 563067777 /nfs/dbraw/zinc/06/77/77/563067777.db2.gz CXHYOMSAYWUVHI-WFOQEEKOSA-N 0 0 461.511 1.936 1 0 JDAFRN O[C@H]1[C@H](n2cnc3c2ncnc3NC2CC2)O[C@H](C=C(Br)Br)[C@H]1O ZINC000028571819 563071196 /nfs/dbraw/zinc/07/11/96/563071196.db2.gz SWMINOMAZCPOIW-FRJWGUMJSA-N 0 0 461.114 1.651 1 0 JDAFRN COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc([C@@H]3OC[C@@H]4C(=O)OC[C@@H]43)cc2OC)ccc1O ZINC000028635198 563071793 /nfs/dbraw/zinc/07/17/93/563071793.db2.gz WXNHVUOGFJILRR-PHKVSCMRSA-N 0 0 476.478 1.752 1 0 JDAFRN COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3OC[C@@H]4C(=O)OC[C@@H]43)cc2OC)ccc1O ZINC000028635203 563071804 /nfs/dbraw/zinc/07/18/04/563071804.db2.gz WXNHVUOGFJILRR-OZTQZWFPSA-N 0 0 476.478 1.752 1 0 JDAFRN COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCCCN3CCOCC3)ccc2c1=O ZINC000028641486 563072556 /nfs/dbraw/zinc/07/25/56/563072556.db2.gz GOLKKERLQGMKGB-UHFFFAOYSA-N 0 0 452.511 1.199 1 0 JDAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(C(=O)c5ccc[n+](C)c5)c4s3)[C@H](C)[C@H]12 ZINC000028642001 563072697 /nfs/dbraw/zinc/07/26/97/563072697.db2.gz PFKNDFLRWQBMPO-WIILHCKQSA-O 0 0 453.500 1.105 1 0 JDAFRN Cc1cc(COc2ccc(S(=O)(=O)NC[C@@]3(C)NC(=O)NC3=O)cc2)c2ccccc2n1 ZINC000028708244 563075750 /nfs/dbraw/zinc/07/57/50/563075750.db2.gz FABNMTMBXQFDAV-JOCHJYFZSA-N 0 0 454.508 1.999 1 0 JDAFRN C[C@@]1(O)[C@H](O)[C@@H](CO[P@]2(=O)OCC[C@H](c3cccnc3)O2)O[C@H]1n1cnc2c1ncnc2N ZINC000028710247 563076067 /nfs/dbraw/zinc/07/60/67/563076067.db2.gz DKBOMNMJKXVZIU-QCKZMBSUSA-N 0 0 478.402 1.116 1 0 JDAFRN C[C@@]1(O)[C@H](O)[C@@H](CO[P@]2(=O)OCC[C@@H](c3ccncc3)O2)O[C@H]1n1cnc2c1ncnc2N ZINC000028710249 563076081 /nfs/dbraw/zinc/07/60/81/563076081.db2.gz BGYMHTINYNDSHX-ZPXYJLBGSA-N 0 0 478.402 1.116 1 0 JDAFRN C[C@@]1(O)[C@H](O)[C@@H](CO[P@]2(=O)OCC[C@@H](c3cccnc3)O2)O[C@H]1n1cnc2c1ncnc2N ZINC000028710245 563076098 /nfs/dbraw/zinc/07/60/98/563076098.db2.gz DKBOMNMJKXVZIU-ZPXYJLBGSA-N 0 0 478.402 1.116 1 0 JDAFRN C[C@@]1(O)[C@H](O)[C@@H](CO[P@]2(=O)OCC[C@@H](c3ccccn3)O2)O[C@H]1n1cnc2c1ncnc2N ZINC000028710241 563076104 /nfs/dbraw/zinc/07/61/04/563076104.db2.gz DEVANMCANXSCBS-ZPXYJLBGSA-N 0 0 478.402 1.116 1 0 JDAFRN COc1ccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)nc(N3CCOCC3)n2)cc1 ZINC000028713165 563077260 /nfs/dbraw/zinc/07/72/60/563077260.db2.gz JLSKYWNFNYGXGI-UHFFFAOYSA-N 0 0 457.516 1.851 1 0 JDAFRN CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)CN1CC=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O ZINC000028713485 563077368 /nfs/dbraw/zinc/07/73/68/563077368.db2.gz QQQUCSXSLGAVLP-ZYLNGJIFSA-N 0 0 465.506 1.521 1 0 JDAFRN CCCNC(=O)[C@H](Cn1cnc2c1nc(N)nc2Cl)NS(=O)(=O)c1ccc(C)cc1 ZINC000028713624 563077435 /nfs/dbraw/zinc/07/74/35/563077435.db2.gz ZGYCWXKSXAFUQQ-ZDUSSCGKSA-N 0 0 451.940 1.244 1 0 JDAFRN CCCn1c2[nH]c(-c3ccc(OCC(=O)NCCNC(C)=O)cc3)nc2c(=O)n(CCC)c1=O ZINC000028765009 563078588 /nfs/dbraw/zinc/07/85/88/563078588.db2.gz WKANSFWPAYNJLJ-UHFFFAOYSA-N 0 0 470.530 1.004 1 0 JDAFRN CC(C)c1ccc(S(=O)(=O)CC(=O)N2CCOC[C@@H]2C(=O)OCCCc2ccc[n+]([O-])c2)cc1 ZINC000028863782 563083527 /nfs/dbraw/zinc/08/35/27/563083527.db2.gz ALALNLZZBFAOMA-JOCHJYFZSA-N 0 0 490.578 1.621 1 0 JDAFRN Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NCCc3ccc(Cl)c(Cl)c3)O2)c(=O)[nH]c1=O ZINC000028864792 563083588 /nfs/dbraw/zinc/08/35/88/563083588.db2.gz JCBKSAPXABGBEZ-XHSDSOJGSA-N 0 0 473.382 1.507 1 0 JDAFRN CCOC(=O)/C=C(/C)COc1ccc(C[C@H]2CCCC[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 ZINC000028878185 563084556 /nfs/dbraw/zinc/08/45/56/563084556.db2.gz VZWRRTUUTOTJSI-ILBBFUGESA-N 0 0 494.581 1.493 1 0 JDAFRN CCOC(=O)/C=C(/C)COc1ccc(C[C@@H]2CCCC[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000028878144 563084578 /nfs/dbraw/zinc/08/45/78/563084578.db2.gz VZWRRTUUTOTJSI-RNZNRUHOSA-N 0 0 494.581 1.493 1 0 JDAFRN COc1ccc(OC)c(C[C@H]2CNC(=O)CN(S(=O)(=O)c3ccc(Cl)cc3)C2=O)c1 ZINC000028894389 563085490 /nfs/dbraw/zinc/08/54/90/563085490.db2.gz DKXFJTJXXBENIH-AWEZNQCLSA-N 0 0 452.916 1.863 1 0 JDAFRN COc1cc(C)c2cc(OCCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)cc2c1C(C)C ZINC000028951379 563087061 /nfs/dbraw/zinc/08/70/61/563087061.db2.gz YZJQYNMUSLMADM-ZXGKGEBGSA-N 0 0 450.528 1.784 1 0 JDAFRN CCCSc1nc2c(nnn2[C@@H]2C[C@H](C(N)=O)[C@@H](O)[C@H]2O)c(N[C@@H]2C[C@H]2c2ccccc2)n1 ZINC000028957413 563088446 /nfs/dbraw/zinc/08/84/46/563088446.db2.gz FCAKQNAVWYYTER-SSDGSGIASA-N 0 0 469.571 1.460 1 0 JDAFRN COC(=O)C1=CC[C@]23CC[C@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)NC(N)=O)OC3=O ZINC000028966716 563089385 /nfs/dbraw/zinc/08/93/85/563089385.db2.gz COAZXNLTQYDRQE-YDNPSBQOSA-N 0 0 474.510 1.981 1 0 JDAFRN C[C@@]1(O)[C@H](O)[C@@H](COC(=O)NC2CCCC2)O[C@H]1n1cnc2c1nc(Cl)nc2N[C@@H]1CCOC1 ZINC000029040330 563091350 /nfs/dbraw/zinc/09/13/50/563091350.db2.gz YOFDOEZAILSMJI-RDHYOHSBSA-N 0 0 496.952 1.359 1 0 JDAFRN COc1ccc(S(=O)(=O)[N-]n2ccc(C)c(CC(=O)NCc3ccc(C(N)=[NH2+])cc3)c2=O)cc1 ZINC000029040397 563091384 /nfs/dbraw/zinc/09/13/84/563091384.db2.gz KIVRMFHKAPSVGA-UHFFFAOYSA-N 0 0 483.550 1.241 1 0 JDAFRN CC(=O)c1cn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O ZINC000029055456 563093579 /nfs/dbraw/zinc/09/35/79/563093579.db2.gz WZEIXUXHLZJYQJ-UHFFFAOYSA-N 0 0 496.567 1.735 1 0 JDAFRN O=C(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O)c1nn(Cc2cc(Cl)cc(Cl)c2)c2ccccc12 ZINC000029126918 563095311 /nfs/dbraw/zinc/09/53/11/563095311.db2.gz DPOPAYOYTNTQER-MWCGGFADSA-N 0 0 483.304 1.348 1 0 JDAFRN O=C(OC[C@H]1O[C@@H](O)[C@H](O)[C@H]1O)c1nn(Cc2cc(Cl)cc(Cl)c2)c2ccccc21 ZINC000029127527 563095778 /nfs/dbraw/zinc/09/57/78/563095778.db2.gz MWRKMEUFODCUDX-MJKGWSOKSA-N 0 0 453.278 1.987 1 0 JDAFRN COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000029319915 563100110 /nfs/dbraw/zinc/10/01/10/563100110.db2.gz AOGYCWGLPVTBNN-KGLIPLIRSA-N 0 0 498.554 1.664 1 0 JDAFRN CC1(C)NC(=O)N(C[C@@H](COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)N(O)C=O)C1=O ZINC000029320465 563100117 /nfs/dbraw/zinc/10/01/17/563100117.db2.gz TUACOILKNZYSRO-KRWDZBQOSA-N 0 0 475.523 1.683 1 0 JDAFRN COC(=O)[C@@H]1CSCc2c(O)ccc(C)c2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000029325185 563100424 /nfs/dbraw/zinc/10/04/24/563100424.db2.gz HYDZSNMUPXAIDJ-KGLIPLIRSA-N 0 0 468.528 1.655 1 0 JDAFRN CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4CCc4ccccc43)O2)c(=O)[nH]c1=O ZINC000029400053 563102453 /nfs/dbraw/zinc/10/24/53/563102453.db2.gz KOXJCZYEPDEJJU-YTFSRNRJSA-N 0 0 475.545 1.794 1 0 JDAFRN CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4Oc4ccccc43)O2)c(=O)[nH]c1=O ZINC000029399940 563102530 /nfs/dbraw/zinc/10/25/30/563102530.db2.gz BSPCELJBUAMHEE-IOMROCGXSA-N 0 0 463.490 1.801 1 0 JDAFRN Cn1cnc(CCNC(=O)CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1 ZINC000029464547 563104007 /nfs/dbraw/zinc/10/40/07/563104007.db2.gz UIVSVAJSCLYAKV-UHFFFAOYSA-N 0 0 496.014 1.480 1 0 JDAFRN O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCc1c[nH]cn1 ZINC000029464550 563104080 /nfs/dbraw/zinc/10/40/80/563104080.db2.gz XLJLQCXVEZVMCX-UHFFFAOYSA-N 0 0 481.987 1.470 1 0 JDAFRN COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1 ZINC000029480723 563105255 /nfs/dbraw/zinc/10/52/55/563105255.db2.gz SUOFLKBKTQWAJH-UHFFFAOYSA-N 0 0 479.555 1.326 1 0 JDAFRN CCCC(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC ZINC000031716876 563108406 /nfs/dbraw/zinc/10/84/06/563108406.db2.gz ABSMYRQJATYHGU-XVVDYKMHSA-N 0 0 453.492 1.490 1 0 JDAFRN Cc1cc(=O)[nH]c2cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc12 ZINC000031870718 563108679 /nfs/dbraw/zinc/10/86/79/563108679.db2.gz OMELCXXTIBQUEY-KKUMJFAQSA-N 0 0 487.557 1.698 1 0 JDAFRN COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(F)c1 ZINC000032036250 563109388 /nfs/dbraw/zinc/10/93/88/563109388.db2.gz ZLKDSPLZJLOTCV-NQXQZCDUSA-N 0 0 483.389 1.793 1 0 JDAFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC(=O)N1[C@H](Cc1ccccc1)C(=O)NCC(C)C ZINC000033818996 563110861 /nfs/dbraw/zinc/11/08/61/563110861.db2.gz AEZZCFDDKMKSKI-YTFSRNRJSA-N 0 0 479.577 1.871 1 0 JDAFRN CON(C)C(=O)c1ccnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c21 ZINC000033820000 563110969 /nfs/dbraw/zinc/11/09/69/563110969.db2.gz JWXFDMMYVQVYKX-OAHLLOKOSA-N 0 0 463.494 1.752 1 0 JDAFRN CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C)O2 ZINC000034149045 563112324 /nfs/dbraw/zinc/11/23/24/563112324.db2.gz LWTDKVRPYWXGBM-SBQFEQMPSA-N 0 0 465.543 1.455 1 0 JDAFRN CCCn1c2[nH]c(C34CCC(C(=O)NCC(=O)OC)(CC3)CC4)nc2c(=O)n(CCC)c1=O ZINC000034800820 563115350 /nfs/dbraw/zinc/11/53/50/563115350.db2.gz ZAPNHSIRIXRZCP-UHFFFAOYSA-N 0 0 459.547 1.588 1 0 JDAFRN NC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c32)n[nH]1 ZINC000034820931 563116707 /nfs/dbraw/zinc/11/67/07/563116707.db2.gz BNKPJGOAZBZTJQ-UHFFFAOYSA-N 0 0 489.467 1.358 1 0 JDAFRN C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCC(F)(F)F)cc3)CC2)NC(=O)NC1=O ZINC000035862662 563120905 /nfs/dbraw/zinc/12/09/05/563120905.db2.gz YSUBCUHCVFDMIT-QGZVFWFLSA-N 0 0 465.450 1.399 1 0 JDAFRN C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)C(F)F)cc3)CC2)NC(=O)NC1=O ZINC000035985455 563121761 /nfs/dbraw/zinc/12/17/61/563121761.db2.gz SBVAXUGOISPYPX-QGZVFWFLSA-N 0 0 483.440 1.694 1 0 in-vitro JDAFRN C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](CO)CC[C@]43O)C2)[C@H](O)[C@@H](O)[C@H]1O ZINC000036107874 563122397 /nfs/dbraw/zinc/12/23/97/563122397.db2.gz PDHCFMSBVAKZJF-GKWQGVFASA-N 0 0 468.631 1.965 1 0 JDAFRN CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c4ccccc4n([C@@H]4CCOC4)c3=O)cc1C2 ZINC000036177998 563123401 /nfs/dbraw/zinc/12/34/01/563123401.db2.gz PDUHSGWCDRILIB-IQGLISFBSA-N 0 0 475.505 1.422 1 0 JDAFRN CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c4ccccc4n(-c4cncnc4)c3=O)cc1C2 ZINC000036177952 563123411 /nfs/dbraw/zinc/12/34/11/563123411.db2.gz NRFBJAZUUUIQSC-RUZDIDTESA-N 0 0 483.488 1.240 1 0 JDAFRN COc1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4NC3CCCC3)O[C@H]2CO)cc1 ZINC000036273320 563125128 /nfs/dbraw/zinc/12/51/28/563125128.db2.gz QEWGNGQUYQBUKO-MOKWFATOSA-N 0 0 468.514 1.239 1 0 JDAFRN O=C(Cc1ccccc1)N[C@@H]1[C@@H](O)[C@@H](n2cnc3c2ncnc3NC2CCCC2)O[C@H]1CO ZINC000036273289 563125147 /nfs/dbraw/zinc/12/51/47/563125147.db2.gz USKJPBZZRGELLH-RHQHVJKBSA-N 0 0 452.515 1.159 1 0 JDAFRN COc1ccc(C(=O)N[C@@H]2[C@@H](O)[C@@H](n3cnc4c3ncnc4NC3CCCC3)O[C@H]2CO)cc1 ZINC000036273318 563125182 /nfs/dbraw/zinc/12/51/82/563125182.db2.gz QEWGNGQUYQBUKO-QQSSDERHSA-N 0 0 468.514 1.239 1 0 JDAFRN COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NC(C)(C)C)C3=N1 ZINC000036381583 563127772 /nfs/dbraw/zinc/12/77/72/563127772.db2.gz VPLXPHUVXPJMGE-LCAJTWGOSA-N 0 0 498.536 1.510 1 0 JDAFRN CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000036381584 563127788 /nfs/dbraw/zinc/12/77/88/563127788.db2.gz JCPTXMZTAZZLDQ-RGUAHJAXSA-N 0 0 484.509 1.122 1 0 JDAFRN CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O[C@H]1OC(=O)c2ccccc21 ZINC000036386993 563129022 /nfs/dbraw/zinc/12/90/22/563129022.db2.gz SOROUYSPFADXSN-DLFUNHFGSA-N 0 0 481.530 1.646 1 0 JDAFRN CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(C[C@@H]3CCCO3)C(=O)[C@@]12C ZINC000036389004 563129746 /nfs/dbraw/zinc/12/97/46/563129746.db2.gz WMHCHVFJUBEHLY-CUAVOGDASA-N 0 0 458.511 1.546 3 0 JDAFRN CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@H]2OC(C)(C)O[C@H]12 ZINC000036414332 563130048 /nfs/dbraw/zinc/13/00/48/563130048.db2.gz CHRCYXSEFJKYLY-GLRLOKQVSA-N 0 0 497.549 1.277 1 0 JDAFRN Cc1ccc(O)c(C(=O)CCc2ccc3occc3c2)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000036445710 563130246 /nfs/dbraw/zinc/13/02/46/563130246.db2.gz NGYNQPMVFUGXCY-YVTYUBGGSA-N 0 0 458.463 1.441 1 0 JDAFRN CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)NC[C@H](N)C(=O)c1ccccc1 ZINC000038142987 563131553 /nfs/dbraw/zinc/13/15/53/563131553.db2.gz UJNYJCNZOKPMGG-ZWKOTPCHSA-N 0 0 479.318 1.665 1 0 JDAFRN CCN1C(=O)N(CC(=O)N[C@@H](CC(=O)[O-])c2ccccc2)C(=O)[C@]1(C)c1ccc(C(N)=[NH2+])cc1 ZINC000038150723 563132293 /nfs/dbraw/zinc/13/22/93/563132293.db2.gz ZOGXUAUDJURMAM-UUOWRZLLSA-N 0 0 465.510 1.802 1 0 JDAFRN CC[C@H](C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@](O)(CO)[C@H]21 ZINC000038336111 563133890 /nfs/dbraw/zinc/13/38/90/563133890.db2.gz NWKWZYXSZTVTRL-OXNLDGBKSA-N 0 0 476.522 1.889 1 0 JDAFRN Cc1cn([C@@H]2C[C@@H](O)[C@H](CNC(=O)COc3ccc(OCc4ccccc4)cc3)O2)c(=O)[nH]c1=O ZINC000040368693 563137021 /nfs/dbraw/zinc/13/70/21/563137021.db2.gz IVTLUFYIBSTTOG-GIWBLDEGSA-N 0 0 481.505 1.268 1 0 JDAFRN Cc1ccc(-n2n[o+]c([O-])c2C(=O)CSc2nnc(Cc3ccc(Cl)cc3)c(=O)n2N)cc1 ZINC000040394293 563138609 /nfs/dbraw/zinc/13/86/09/563138609.db2.gz BQVFRYVDPQANRF-UHFFFAOYSA-O 0 0 485.933 1.850 1 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cccnc2=O)C[C@@H]1O)Oc1ccccc1 ZINC000040393961 563138651 /nfs/dbraw/zinc/13/86/51/563138651.db2.gz MBBCIJZTKAVGCV-ZEIBNRDPSA-N 0 0 453.388 1.247 1 0 JDAFRN CNC(=O)c1cc(F)ccc1CN1Cc2c(c(O)c3ncccc3c2N(C)S(C)(=O)=O)C1=O ZINC000040395328 563139090 /nfs/dbraw/zinc/13/90/90/563139090.db2.gz JXFGRQWVIDCGAU-UHFFFAOYSA-N 0 0 472.498 1.991 1 0 JDAFRN CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C ZINC000040464963 563144039 /nfs/dbraw/zinc/14/40/39/563144039.db2.gz ATSWANWTWIQIGM-RJGXRXQPSA-N 0 0 499.656 1.981 1 0 JDAFRN COC(=O)CO[P@](=O)(OC[C@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 ZINC000040472076 563144436 /nfs/dbraw/zinc/14/44/36/563144436.db2.gz PSKOXBLIWSKVAO-YXERLDLWSA-N 0 0 452.356 1.692 1 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 ZINC000040488585 563144503 /nfs/dbraw/zinc/14/45/03/563144503.db2.gz IMHLBCGJBOLIDR-PATMSBPMSA-N 0 0 479.426 1.523 1 0 JDAFRN CC(C)(C)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[C@H](O)C1(C)C)[C@]3(C)O ZINC000040520591 563145101 /nfs/dbraw/zinc/14/51/01/563145101.db2.gz IZGGSVOKYXICQD-QYXIMHSNSA-N 0 0 454.604 1.765 1 0 JDAFRN Cc1ccc(N[C@]23c4cc(C)ccc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@H]2[C@H](O)CO[C@@H]23)cc1 ZINC000040533431 563145226 /nfs/dbraw/zinc/14/52/26/563145226.db2.gz FHYZALURKZESRF-UBXFZUKZSA-N 0 0 466.534 1.461 1 0 JDAFRN COC(=O)CN[P@](=O)(OC[C@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 ZINC000040843538 563149116 /nfs/dbraw/zinc/14/91/16/563149116.db2.gz YVBYXJAHESZZER-YXERLDLWSA-N 0 0 451.372 1.265 1 0 JDAFRN CC(=O)O[C@H]1C[C@H]2[C@@H](O)/C=C3\C[C@](C)(C(=O)[C@H](O)[C@@H]([C@H]1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3O ZINC000040865372 563150921 /nfs/dbraw/zinc/15/09/21/563150921.db2.gz AINWODKABZXGMN-WNVHKXAESA-N 0 0 452.544 1.540 1 0 JDAFRN O=C(Cn1c2cccc3c2n(c1=O)CC(=O)N3)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21 ZINC000040874626 563152046 /nfs/dbraw/zinc/15/20/46/563152046.db2.gz GBWOCGOAAVZWMQ-SANMLTNESA-N 0 0 480.484 1.778 1 0 JDAFRN [NH3+][C@@H](CC(=O)N1CCCN(C(=O)c2cncc(C(=O)[O-])c2)CC1)Cc1cc(F)c(F)cc1F ZINC000040917952 563156001 /nfs/dbraw/zinc/15/60/01/563156001.db2.gz PGHYBEWUAIZJET-MRXNPFEDSA-N 0 0 464.444 1.832 1 0 JDAFRN CN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3cnco3)nn2c(N)n1 ZINC000040935418 563157711 /nfs/dbraw/zinc/15/77/11/563157711.db2.gz IOXYCIDLLJVUPF-UHFFFAOYSA-N 0 0 455.473 1.898 1 0 JDAFRN C[C@@H](NC(=O)[C@]1(O)CC[S@](=O)C1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F ZINC000040940147 563158863 /nfs/dbraw/zinc/15/88/63/563158863.db2.gz SNJFIGZMGCIHDP-WWMMXPDLSA-N 0 0 496.927 1.931 1 0 JDAFRN O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)N2CCOCC2)CC1 ZINC000040951972 563159737 /nfs/dbraw/zinc/15/97/37/563159737.db2.gz FROYKTFVHHSHFC-UHFFFAOYSA-N 0 0 461.522 1.724 1 0 JDAFRN CCS(=O)(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 ZINC000040957374 563161141 /nfs/dbraw/zinc/16/11/41/563161141.db2.gz MMEQSIXVTSGDJP-UHFFFAOYSA-N 0 0 458.515 1.761 1 0 JDAFRN CC(C)CCN1C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@@H]2CCCN21 ZINC000040975790 563161997 /nfs/dbraw/zinc/16/19/97/563161997.db2.gz WVYWJPVQLJUDGR-HNNXBMFYSA-N 0 0 497.599 1.651 1 0 JDAFRN CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(nc3ccccn32)c(=O)[nH]1 ZINC000043013961 563164336 /nfs/dbraw/zinc/16/43/36/563164336.db2.gz VJKBZGRHXKZYNI-UHFFFAOYSA-N 0 0 468.539 1.573 1 0 JDAFRN NC(=[NH2+])c1ccc(CNC(=O)CCN2c3ccccc3SC[C@@H](NCC(=O)[O-])C2=O)cc1 ZINC000043020490 563164951 /nfs/dbraw/zinc/16/49/51/563164951.db2.gz SIWZMTQGCVYGLS-MRXNPFEDSA-N 0 0 455.540 1.159 1 0 JDAFRN NS(=O)(=O)c1ccc(CCNC(=O)Cn2cccc(NC(=O)c3ccccc3)c2=O)cc1 ZINC000043024809 563165448 /nfs/dbraw/zinc/16/54/48/563165448.db2.gz ROVXIDPCSGPWOG-UHFFFAOYSA-N 0 0 454.508 1.107 1 0 JDAFRN CC1(c2cc(Nc3nc(N4C[C@@H](O)C[C@H]4C(=O)Nc4cnccn4)nn4cccc34)n[nH]2)CC1 ZINC000043178792 563168229 /nfs/dbraw/zinc/16/82/29/563168229.db2.gz ANZQPPMQRCSEJD-ZFWWWQNUSA-N 0 0 460.502 1.616 1 0 JDAFRN CCC(CC)C(=O)OCOC(=O)C1=C(S[C@H]2CC[S@@](=O)C2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000043193727 563168232 /nfs/dbraw/zinc/16/82/32/563168232.db2.gz NBPVNGWRLGHULH-POPGPGKWSA-N 0 0 477.626 1.802 1 0 in-man JDAFRN C[C@H](N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1)C(=O)OC1CCCCCC1 ZINC000043199502 563168526 /nfs/dbraw/zinc/16/85/26/563168526.db2.gz MRGMRAOIBWYVCB-OHDRBYPESA-N 0 0 486.462 1.242 1 0 JDAFRN CC1=C(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])[C@@H](c2cccc3nonc32)C([N+](=O)[O-])=C(C)C1 ZINC000043284981 563169164 /nfs/dbraw/zinc/16/91/64/563169164.db2.gz APSMAGORDNOCCD-OAHLLOKOSA-N 0 0 479.358 1.906 1 0 JDAFRN CC(C)[C@H](C)[C@H](O)[C@@H]1O[C@H]2C[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@]1(C)O ZINC000043617556 563170844 /nfs/dbraw/zinc/17/08/44/563170844.db2.gz WLJSJUHWAWNUMY-HBTIYDMCSA-N 0 0 492.653 1.972 1 0 JDAFRN CCC[C@@H]([C@@H](Cc1ccc(C)s1)C(=O)N[C@@H](CNC(C)=O)C(=O)Nc1nccs1)N(O)C=O ZINC000045210849 563179477 /nfs/dbraw/zinc/17/94/77/563179477.db2.gz ZNJRTGOVAIRSIV-SQNIBIBYSA-N 0 0 495.627 1.948 1 0 JDAFRN CC(=O)OC[C@H]1O[C@@H](n2cc([C@@H]3SCC(=O)N3c3ccccc3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000045245144 563181520 /nfs/dbraw/zinc/18/15/20/563181520.db2.gz KKKSMQZBORMPQH-DIJFTKHXSA-N 0 0 489.506 1.098 1 0 JDAFRN CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccccc3CO[N+](=O)[O-])CO[C@@H]21 ZINC000045245524 563181730 /nfs/dbraw/zinc/18/17/30/563181730.db2.gz VPWOJBINIAXBGB-PLACYPQZSA-N 0 0 487.417 1.869 1 0 JDAFRN CCOc1cc(F)ccc1Cc1cc2c(cc1Cl)CO[C@]21O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000045253485 563182127 /nfs/dbraw/zinc/18/21/27/563182127.db2.gz PAPVNWVUQAJZFR-BDHVOXNPSA-N 0 0 454.878 1.625 1 0 JDAFRN CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3nccn3CC3CC3)C[C@H]2C)cn1 ZINC000045283914 563183527 /nfs/dbraw/zinc/18/35/27/563183527.db2.gz CBFBVKRYRFGNRU-CVEARBPZSA-N 0 0 456.547 1.561 1 0 JDAFRN CCN(C(=O)OCCCCO[N+](=O)[O-])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000045324365 563189188 /nfs/dbraw/zinc/18/91/88/563189188.db2.gz QKMYYRKWTLURAF-JQWIXIFHSA-N 0 0 485.562 1.450 1 0 JDAFRN O=C(NCCCN1CCOCC1)C(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000045353553 563192133 /nfs/dbraw/zinc/19/21/33/563192133.db2.gz UVCYDUQCSKVNFX-UHFFFAOYSA-N 0 0 489.020 1.283 1 0 JDAFRN Cc1c(C)c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@]4(C)CCCO4)CC3)c2)n[nH]c1=O ZINC000045354789 563192236 /nfs/dbraw/zinc/19/22/36/563192236.db2.gz NKATWYYGJVSWOO-DEOSSOPVSA-N 0 0 456.518 1.970 1 0 JDAFRN COC(=O)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c2ccccc2nc(C)c1=O ZINC000045372596 563193838 /nfs/dbraw/zinc/19/38/38/563193838.db2.gz RAZYUXHSAABPKZ-FQEVSTJZSA-N 0 0 464.522 1.502 1 0 JDAFRN COCCN(C[C@H](O)CNC(=O)c1ccc2ccccc2n1)S(=O)(=O)c1c(C)noc1C ZINC000045372109 563193859 /nfs/dbraw/zinc/19/38/59/563193859.db2.gz QEVWCDIMNBXBKR-QGZVFWFLSA-N 0 0 462.528 1.268 1 0 JDAFRN NC(=O)C[C@H](NC(=O)CN(c1nc(Cl)nc2nc[nH]c21)C1CC1)C(=O)OCc1ccccc1 ZINC000045390019 563194985 /nfs/dbraw/zinc/19/49/85/563194985.db2.gz AVTSRQHMLFYNAN-AWEZNQCLSA-N 0 0 471.905 1.079 1 0 JDAFRN Cc1cccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c1 ZINC000048998234 563196595 /nfs/dbraw/zinc/19/65/95/563196595.db2.gz LGOMUVCCAYMSQF-PXOHRUDZSA-N 0 0 490.520 1.671 1 0 JDAFRN OC[C@H]1O[C@H](n2cnc3c2nc(NCCc2ccccc2)nc3NCCc2ccccc2)[C@H](O)[C@@H]1O ZINC000048998760 563196714 /nfs/dbraw/zinc/19/67/14/563196714.db2.gz ZQMZXBHWVOHWIF-DYZUWXGSSA-N 0 0 490.564 1.747 1 0 JDAFRN CCCCCCn1c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(=O)n(CCCCCC)c1=O ZINC000049021388 563197753 /nfs/dbraw/zinc/19/77/53/563197753.db2.gz DVAYXRDQFWKYQL-FLTJSSMESA-N 0 0 452.552 1.132 1 0 JDAFRN O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCNC2=O)CC1 ZINC000049055664 563200546 /nfs/dbraw/zinc/20/05/46/563200546.db2.gz WQTGTUQAVHAPLG-LJQANCHMSA-N 0 0 465.959 1.644 1 0 JDAFRN CCOC(=O)/C=C/C(=O)OC[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 ZINC000049068017 563200909 /nfs/dbraw/zinc/20/09/09/563200909.db2.gz PZZMYXXAQTZXRN-FBZGKKRMSA-N 0 0 491.541 1.665 1 0 JDAFRN CCOC(=O)/C=C/COC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C ZINC000049071822 563201416 /nfs/dbraw/zinc/20/14/16/563201416.db2.gz QVAJTPCRCBUAPM-FHQWLQQXSA-N 0 0 471.551 1.339 1 0 JDAFRN Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(NCC2c3ccccc3-c3ccccc32)n1 ZINC000049125150 563202946 /nfs/dbraw/zinc/20/29/46/563202946.db2.gz GEPIZLZKSWYIRT-CFKGEZKQSA-N 0 0 460.494 1.244 1 0 JDAFRN CN(C)S(=O)(=O)c1ccc(Nc2nc(NCCc3c[nH]cn3)nc3cc[nH]c(=O)c32)cc1 ZINC000049744793 563203260 /nfs/dbraw/zinc/20/32/60/563203260.db2.gz GDGSLIDPPZOZFS-CQSZACIVSA-N 0 0 454.516 1.595 1 0 JDAFRN CCN(CC)CC(=O)O[C@H]1[C@]23O[C@H]2C[C@H]2C4=C(CC[C@@H]2[C@@]32O[C@H]2[C@@H]2O[C@@]21C(C)C)C(=O)OC4 ZINC000049762067 563203350 /nfs/dbraw/zinc/20/33/50/563203350.db2.gz ZJGIVXSZFRPWGE-LOGPOTQBSA-N 0 0 459.539 1.606 1 0 JDAFRN CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COC[C@H](C)O)cc2Cl)cc1 ZINC000049802778 563204070 /nfs/dbraw/zinc/20/40/70/563204070.db2.gz MAISLFRSPARSGN-ZBDKJLGWSA-N 0 0 480.985 1.906 1 0 JDAFRN CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COC[C@@H](C)O)cc2Cl)cc1 ZINC000049802777 563204080 /nfs/dbraw/zinc/20/40/80/563204080.db2.gz MAISLFRSPARSGN-CEPFGSHMSA-N 0 0 480.985 1.906 1 0 JDAFRN CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCCO)cc2Cl)cc1 ZINC000049808595 563204360 /nfs/dbraw/zinc/20/43/60/563204360.db2.gz VMKXALKMLJJDTP-SJSRKZJXSA-N 0 0 466.958 1.517 1 0 JDAFRN Nc1ccc(S(=O)(=O)N2CCCN(Cc3nc4cccc5c(=O)[nH]nc([nH]3)c45)CC2)cc1 ZINC000059279986 563209025 /nfs/dbraw/zinc/20/90/25/563209025.db2.gz LSVWDGZJCTZWBJ-UHFFFAOYSA-N 0 0 453.528 1.278 1 0 JDAFRN CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCCN1CCN(c2ccccc2)CC1 ZINC000059833487 563209296 /nfs/dbraw/zinc/20/92/96/563209296.db2.gz RNGWCRYKZICRMB-HXUWFJFHSA-N 0 0 450.630 1.989 3 0 aggregator JDAFRN OC[C@@H]1CN(Cc2ccc3c(c2)OCO3)C[C@H](n2cnc3c2ncnc3NCc2ccncc2)O1 ZINC000061906037 563210403 /nfs/dbraw/zinc/21/04/03/563210403.db2.gz NUBSBGCQYOVYKZ-GHTZIAJQSA-N 0 0 475.509 1.954 3 0 JDAFRN CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N1CCCN1CCCC1=O ZINC000061920968 563210869 /nfs/dbraw/zinc/21/08/69/563210869.db2.gz UGSZTHJWEVAHMW-IBGZPJMESA-N 0 0 469.586 1.354 3 0 JDAFRN CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1CCCN1CCCC1=O ZINC000061920967 563210884 /nfs/dbraw/zinc/21/08/84/563210884.db2.gz UGSZTHJWEVAHMW-LJQANCHMSA-N 0 0 469.586 1.354 3 0 JDAFRN C[C@@]12OC(=O)C[C@@H]1C(C)(C)C(=O)[C@@]1(O)C[C@@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]21O ZINC000100779101 571830029 /nfs/dbraw/zinc/83/00/29/571830029.db2.gz HQKQACOUFFEUAD-PBKBJRMSSA-N 0 0 484.501 1.908 1 0 endogenous,in-man JDAFRN CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4cc[nH]n4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O ZINC000101034953 581096470 /nfs/dbraw/zinc/09/64/70/581096470.db2.gz SLUQTAQKAIYNRS-RDPSFJRHSA-N 0 0 464.478 1.966 1 0 JDAFRN CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4cn[nH]c4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O ZINC000101011689 581096542 /nfs/dbraw/zinc/09/65/42/581096542.db2.gz TUUOOTOFTLPOMW-HYBUGGRVSA-N 0 0 464.478 1.966 1 0 JDAFRN CCOCC[C@]1(Oc2ccc(Oc3ccc(-n4cccn4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O ZINC000101007142 581096552 /nfs/dbraw/zinc/09/65/52/581096552.db2.gz LZYKHUZBVFGWCA-GBXCKJPGSA-N 0 0 464.478 1.762 1 0 JDAFRN CCOCC[C@]1(Oc2ccc(Oc3ccc(-n4ccnc4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O ZINC000101012234 581096566 /nfs/dbraw/zinc/09/65/66/581096566.db2.gz FRIYTZJGYCAFHL-GBXCKJPGSA-N 0 0 464.478 1.762 1 0 JDAFRN O=C1CNC(=O)COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C2CCCCC2)N1 ZINC000026673455 581098107 /nfs/dbraw/zinc/09/81/07/581098107.db2.gz XZWIFDZVMQYDHZ-AVRDEDQJSA-N 0 0 490.988 1.521 1 0 JDAFRN COc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccc(C)cc4)cc3n(CC(N)=O)c2=O)cc1 ZINC000004176244 194382644 /nfs/dbraw/zinc/38/26/44/194382644.db2.gz VZWYYTZQABCMCB-UHFFFAOYSA-N 0 0 472.501 1.885 1 0 JDAFRN COC(=O)[C@H](CCCCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000036383999 523896880 /nfs/dbraw/zinc/89/68/80/523896880.db2.gz UHMDDADXRUDLBO-CVKGAUIHSA-N 0 0 452.507 1.313 1 0 JDAFRN O=C(NCCCn1ccnc1)c1nnsc1NC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000033436082 526291895 /nfs/dbraw/zinc/29/18/95/526291895.db2.gz BIBSRDNKDDHIBO-LSDHHAIUSA-N 0 0 468.543 1.368 2 0 JDAFRN COC(=O)N1c2c(ccc(OC)c2OC)[C@@]23CCN(CCCC4=CC[C@]12[C@](O)(C(=O)OC)C4)C3=O ZINC000003960779 560191863 /nfs/dbraw/zinc/19/18/63/560191863.db2.gz SQMISQBTNOKVMW-SDHSZQHLSA-N 0 0 486.521 1.917 1 0 biogenic,in-vitro JDAFRN CC(=O)OC[C@@H]1O[C@@]2(Cc3c(cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)O2)[C@@H](O)[C@@H]1O ZINC000014657691 560224144 /nfs/dbraw/zinc/22/41/44/560224144.db2.gz JPQIZNMBTLLOPM-NKRSRWBGSA-N 0 0 456.403 1.186 1 0 biogenic,in-vitro JDAFRN CC(C)C(=O)O[C@@H]1[C@@H](Cc2ccccc2)C(=O)OC[C@H](NC(=O)c2ncccc2O)C(=O)O[C@H]1C ZINC000014853350 560227174 /nfs/dbraw/zinc/22/71/74/560227174.db2.gz LATFDMCUVSRKNK-DKXUYOFUSA-N 0 0 484.505 1.801 1 0 in-vitro JDAFRN COC(=O)NCc1ccc(O[C@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000014444008 571706452 /nfs/dbraw/zinc/70/64/52/571706452.db2.gz LCQPFOZNYVLABG-ZDTXBGOYSA-N 0 0 453.444 1.461 1 0 endogenous,in-man JDAFRN CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@H]1CCCC[NH2+]CCCCCCNC1=O)P(=O)([O-])[O-] ZINC000003800923 562928437 /nfs/dbraw/zinc/92/84/37/562928437.db2.gz VQRAQARVKZXXCJ-GBESFXJTSA-N 0 0 462.572 1.839 1 0 JDAFRN [NH3+]Cc1ccc(NC(=O)C[C@@H]2CCc3cc(Cl)cc4[nH]c(=O)c(=O)n2c34)c(OCC(=O)[O-])c1 ZINC000003809691 562928706 /nfs/dbraw/zinc/92/87/06/562928706.db2.gz YYEFXCPNCWKDDJ-AWEZNQCLSA-N 0 0 472.885 1.781 1 0 JDAFRN CNS(=O)(=O)Nc1ccc(-c2ccccc2)n(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1=O ZINC000003870910 562929705 /nfs/dbraw/zinc/92/97/05/562929705.db2.gz MYFMPKCOIMRDDD-KRWDZBQOSA-N 0 0 488.488 1.664 1 0 in-vivo JDAFRN COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1 ZINC000003964490 562931132 /nfs/dbraw/zinc/93/11/32/562931132.db2.gz KQHKTHFVDIBYJZ-UHFFFAOYSA-N 0 0 487.604 1.625 1 0 JDAFRN OC[C@@]12C[C@@H]1[C@@H](n1cnc3c1ncnc3NCc1cccc(I)c1)[C@H](O)[C@@H]2O ZINC000003975385 562931312 /nfs/dbraw/zinc/93/13/12/562931312.db2.gz VIXCVSNTFYSXDO-DPNDMPAOSA-N 0 0 493.305 1.318 1 0 JDAFRN COc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1 ZINC000004056892 562932078 /nfs/dbraw/zinc/93/20/78/562932078.db2.gz CEELDHJTPBTSNL-UHFFFAOYSA-N 0 0 472.567 1.597 3 0 JDAFRN CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(C(=O)c4ccco4)CC3)ccc21 ZINC000004101010 562932378 /nfs/dbraw/zinc/93/23/78/562932378.db2.gz JDBUMMXRGNSSDY-UHFFFAOYSA-N 0 0 459.524 1.337 3 0 JDAFRN CCCCN(CCCC)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C ZINC000004101123 562932421 /nfs/dbraw/zinc/93/24/21/562932421.db2.gz ZIEKSEIFDOQVIE-UHFFFAOYSA-N 0 0 452.577 1.287 3 0 JDAFRN CCOC(=O)N1CCC(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)CC1 ZINC000004104217 562932504 /nfs/dbraw/zinc/93/25/04/562932504.db2.gz HRLQIBPBDOJOBR-NRFANRHFSA-N 0 0 494.614 1.636 3 0 JDAFRN CCOC(=O)N1CCC(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)CC1 ZINC000004104214 562932515 /nfs/dbraw/zinc/93/25/15/562932515.db2.gz HRLQIBPBDOJOBR-OAQYLSRUSA-N 0 0 494.614 1.636 3 0 JDAFRN CCCC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O ZINC000004144452 562932593 /nfs/dbraw/zinc/93/25/93/562932593.db2.gz ISHJBUDZMOAMBR-HXUWFJFHSA-N 0 0 452.533 1.147 3 0 JDAFRN CCOC(=O)CN(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)[C@H](CC)C(=O)NC1CCCC1 ZINC000004383544 562933218 /nfs/dbraw/zinc/93/32/18/562933218.db2.gz GEPTVEKAIRWAOO-LJQANCHMSA-N 0 0 456.547 1.878 3 0 JDAFRN CCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3c2)cc1)C(=O)OCC ZINC000005463744 562934009 /nfs/dbraw/zinc/93/40/09/562934009.db2.gz ZFWPBCDEDNIZTL-SFHVURJKSA-N 0 0 495.540 1.806 1 0 JDAFRN Cn1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCn5c6ccccc6nc54)C3)cc2oc1=O ZINC000006577320 562937699 /nfs/dbraw/zinc/93/76/99/562937699.db2.gz ZUMBIHBRWUFLIV-HNNXBMFYSA-N 0 0 481.534 1.929 3 0 aggregator JDAFRN O=C(NC[C@H](O)C1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 ZINC000006745846 562938403 /nfs/dbraw/zinc/93/84/03/562938403.db2.gz ISZBFPJCHSOENQ-SFHVURJKSA-N 0 0 463.460 1.959 1 0 JDAFRN CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@]21[C@H]1C(=O)CCC[C@H]13 ZINC000008018919 562938477 /nfs/dbraw/zinc/93/84/77/562938477.db2.gz XMPZYFWUZHWNMD-XYHZSUQUSA-N 0 0 468.506 1.934 1 0 JDAFRN COc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 ZINC000008603658 562946062 /nfs/dbraw/zinc/94/60/62/562946062.db2.gz YSEWWCDRPJKOPR-INIZCTEOSA-N 0 0 459.524 1.857 1 0 JDAFRN C[C@@H]1COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)[C@@H](Cc2ccccc2)NC1=O ZINC000008626925 562948364 /nfs/dbraw/zinc/94/83/64/562948364.db2.gz JFXCLQQSNIYFCK-VVIORFSUSA-N 0 0 466.534 1.814 1 0 JDAFRN CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)N3CCC4(CC3)OCCO4)ccc1O2 ZINC000009597685 562956630 /nfs/dbraw/zinc/95/66/30/562956630.db2.gz YBAVSBRCKUEGBP-UHFFFAOYSA-N 0 0 458.511 1.777 3 0 JDAFRN C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2cccc(S(N)(=O)=O)c2)C1=O ZINC000009613229 562956689 /nfs/dbraw/zinc/95/66/89/562956689.db2.gz HOWCQTAJWJQOAF-IBGZPJMESA-N 0 0 468.438 1.341 3 0 JDAFRN COc1ccc(CCNC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC ZINC000009662277 562956762 /nfs/dbraw/zinc/95/67/62/562956762.db2.gz YLSASQGFYNVMPI-QGZVFWFLSA-N 0 0 483.974 1.629 3 0 JDAFRN CC(C)(C)NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C(C)(C)C ZINC000010743328 562957218 /nfs/dbraw/zinc/95/72/18/562957218.db2.gz DLOABBOLLLVJJX-XYJFISCASA-N 0 0 479.622 1.219 1 0 JDAFRN O=C(CC(F)(F)F)NC[C@H]1CN(c2ccc(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 ZINC000011524755 562957313 /nfs/dbraw/zinc/95/73/13/562957313.db2.gz UJRAIXMYRGUYNX-LBPRGKRZSA-N 0 0 453.414 1.454 1 0 JDAFRN O[C@@H]1CO[C@@H](n2cnc3c2nc(Cl)nc3NCc2cccc(I)c2)[C@@H]1O ZINC000012405870 562960026 /nfs/dbraw/zinc/96/00/26/562960026.db2.gz IYAFDRKTMVINNA-IXPVHAAZSA-N 0 0 487.685 1.947 1 0 JDAFRN C[C@@H]1CCC[C@H](NC(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)[C@@H]1C ZINC000012537562 562960590 /nfs/dbraw/zinc/96/05/90/562960590.db2.gz WLWDMSRFQIZTIU-RFLLJTPXSA-N 0 0 496.582 1.066 3 0 JDAFRN O=C([O-])[C@H](CCC(=O)N1CCC2(CCN(c3cc[nH+]cc3)C2)CC1)NS(=O)(=O)c1cnoc1 ZINC000013440618 562963077 /nfs/dbraw/zinc/96/30/77/562963077.db2.gz MKIGTYOZNUPATH-SFHVURJKSA-N 0 0 477.543 1.100 1 0 JDAFRN NC(=[NH2+])c1cccc(OCCN(CC(=O)[O-])C(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 ZINC000013442915 562963766 /nfs/dbraw/zinc/96/37/66/562963766.db2.gz ZVDFKFOZLIUNKH-UHFFFAOYSA-N 0 0 496.545 1.891 1 0 JDAFRN Nc1nc2c(cnn2CCCc2ccc3c(c2)OC(CO)(CO)O3)c2nc(-c3ccco3)nn21 ZINC000013471757 562965623 /nfs/dbraw/zinc/96/56/23/562965623.db2.gz XWPUNBYJQDUILR-UHFFFAOYSA-N 0 0 463.454 1.401 1 0 JDAFRN CCCCCC(=O)N1C[C@@]2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)C[C@@H]1C(N)=O ZINC000013478677 562967358 /nfs/dbraw/zinc/96/73/58/562967358.db2.gz XWQUPZOVTAFPLH-RGZWJVDOSA-N 0 0 469.542 1.433 3 0 JDAFRN CCN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(CC)S1(=O)=O ZINC000013492502 562969790 /nfs/dbraw/zinc/96/97/90/562969790.db2.gz ROHJVYCCUXJCOE-CZYKHXBRSA-N 0 0 450.557 1.506 1 0 JDAFRN NC(=[NH2+])c1ccc(C2=NO[C@H](CC(=O)N[C@@H](CC(=O)[O-])C(=O)N3CCc4ccccc4C3)C2)cc1 ZINC000013527797 562971835 /nfs/dbraw/zinc/97/18/35/562971835.db2.gz GUZVLHPRMOIOEW-FPOVZHCZSA-N 0 0 477.521 1.398 1 0 JDAFRN C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)Cc3ccccc3)[C@H]12 ZINC000013527810 562971845 /nfs/dbraw/zinc/97/18/45/562971845.db2.gz VTPNOCAYGQBYMT-MVJPYGJCSA-N 0 0 459.568 1.365 1 0 JDAFRN CC(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)CO)c1 ZINC000013528112 562971886 /nfs/dbraw/zinc/97/18/86/562971886.db2.gz ZKACQIKOUQHCSH-ACRUOGEOSA-N 0 0 469.538 1.037 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CCc2nc(N)ncc2C1 ZINC000013539182 562973002 /nfs/dbraw/zinc/97/30/02/562973002.db2.gz BEROVXWZGFDKPA-SFHVURJKSA-N 0 0 496.593 1.392 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCc2nn(C)cc2C1 ZINC000013539175 562973004 /nfs/dbraw/zinc/97/30/04/562973004.db2.gz ZYHJZVYDYGLCOB-IBGZPJMESA-N 0 0 469.567 1.506 1 0 JDAFRN C[C@H](NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)C(F)(F)F ZINC000013540725 562973076 /nfs/dbraw/zinc/97/30/76/562973076.db2.gz FKLAOLVTOFXSBD-HEHGZKQESA-N 0 0 494.555 1.553 1 0 JDAFRN NC(=O)Nc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1 ZINC000013588909 562977839 /nfs/dbraw/zinc/97/78/39/562977839.db2.gz RQVWZQXRUZATFL-UHFFFAOYSA-N 0 0 453.528 1.972 1 0 JDAFRN CS(=O)(=O)Nc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1 ZINC000013588921 562977854 /nfs/dbraw/zinc/97/78/54/562977854.db2.gz MAFLHOXURZCIKH-UHFFFAOYSA-N 0 0 488.595 1.853 1 0 JDAFRN CC1=C(C(C)C)[C@@H](OC(=O)c2ccc[nH]2)[C@]2(O)[C@@]1(O)[C@]13OC(=O)C[C@@]2(C)[C@@]1(O)CC[C@H](C)[C@H]3O ZINC000013589986 562978197 /nfs/dbraw/zinc/97/81/97/562978197.db2.gz PFPMKZBSCJNBMC-KGSHZRFRSA-N 0 0 475.538 1.216 1 0 JDAFRN OC[C@H]1O[C@@H](n2c3ncnc(SCc4ccccc4)c3nc2N2CCCCC2)[C@H](O)[C@@H]1O ZINC000013607494 562978961 /nfs/dbraw/zinc/97/89/61/562978961.db2.gz SMTOHAKZWXSJIZ-QTQZEZTPSA-N 0 0 457.556 1.720 1 0 JDAFRN OC[C@H]1O[C@@H](n2c3ncnc(N4CCc5ccccc54)c3nc2N2CCc3ccccc32)[C@H](O)[C@@H]1O ZINC000013643666 562980523 /nfs/dbraw/zinc/98/05/23/562980523.db2.gz UKJSBIMMEGMKBG-PTGPVQHPSA-N 0 0 486.532 1.826 1 0 JDAFRN CCCCOc1ccc2c(c1)CC[C@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013649457 562981012 /nfs/dbraw/zinc/98/10/12/562981012.db2.gz LMZGLZFXZMHKGL-GJVLWDRHSA-N 0 0 455.515 1.716 1 0 JDAFRN COCCCNC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O ZINC000013676895 562983567 /nfs/dbraw/zinc/98/35/67/562983567.db2.gz QSFORVZMKKXVJK-DVHMWJAFSA-N 0 0 455.515 1.302 1 0 JDAFRN COc1cc(NC(=O)COc2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)nc(OC)n1 ZINC000013678948 562983875 /nfs/dbraw/zinc/98/38/75/562983875.db2.gz NMPUBLVQWSIBPS-UHFFFAOYSA-N 0 0 466.454 1.057 1 0 JDAFRN COc1ccc(OC)c(S(=O)(=O)n2c(N)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)c1 ZINC000013734430 562985687 /nfs/dbraw/zinc/98/56/87/562985687.db2.gz GOIUEKLXOWTBHN-UHFFFAOYSA-N 0 0 475.527 1.016 1 0 JDAFRN COC(=O)C(=O)Nc1cc(Cc2ccccc2)cn(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1=O ZINC000013738574 562986507 /nfs/dbraw/zinc/98/65/07/562986507.db2.gz IFCHHACWOORQOM-SFHVURJKSA-N 0 0 495.454 1.823 1 0 JDAFRN COC(=O)C(=O)Nc1cc(Cc2ccccc2)cn(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)c1=O ZINC000013738575 562986533 /nfs/dbraw/zinc/98/65/33/562986533.db2.gz IFCHHACWOORQOM-GOSISDBHSA-N 0 0 495.454 1.823 1 0 JDAFRN CC(C)[C@H](NC(=O)c1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C ZINC000013762524 562990289 /nfs/dbraw/zinc/99/02/89/562990289.db2.gz MCPMMRQMCVBHTC-KKUMJFAQSA-N 0 0 459.469 1.427 1 0 JDAFRN NC(=[NH2+])c1ccc(C2=NO[C@H](CC(=O)NC[C@H](NC(=O)CCc3ccccc3)C(=O)[O-])C2)cc1 ZINC000013763301 562990338 /nfs/dbraw/zinc/99/03/38/562990338.db2.gz OKTOJQSPLVHBSN-ICSRJNTNSA-N 0 0 465.510 1.172 1 0 JDAFRN CCCCOC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(N)=[NH2+])cc2F)=NO1)C(=O)[O-] ZINC000013763458 562990422 /nfs/dbraw/zinc/99/04/22/562990422.db2.gz GNKIPHNEAKLXNY-LRDDRELGSA-N 0 0 451.455 1.089 1 0 JDAFRN O=C(C[C@H]1CC(CCC2CC[NH2+]CC2)=NO1)NC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000013763445 562990424 /nfs/dbraw/zinc/99/04/24/562990424.db2.gz ZJCLRARWNHORQF-UXHICEINSA-N 0 0 460.531 1.797 1 0 JDAFRN CN1CCN(C(=O)c2ccc(N3CC(=O)N(S(=O)(=O)c4ccc(Cl)cc4)C3=O)cc2)CC1 ZINC000013763638 562990451 /nfs/dbraw/zinc/99/04/51/562990451.db2.gz FPCATIWUNJFGBZ-UHFFFAOYSA-N 0 0 476.942 1.885 1 0 JDAFRN O=C(CCCc1ccccc1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3NC2CCCC2)O[C@@H]1CO ZINC000013766388 562990703 /nfs/dbraw/zinc/99/07/03/562990703.db2.gz KTTWXTFKDYPIGY-DPQLKAKJSA-N 0 0 480.569 1.939 1 0 JDAFRN O=C(CCc1ccccc1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3NC2CCCC2)O[C@@H]1CO ZINC000013766386 562990743 /nfs/dbraw/zinc/99/07/43/562990743.db2.gz WUODBMWPMIQYNX-RMIRKMSDSA-N 0 0 466.542 1.549 1 0 JDAFRN C[C@@H](NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(F)(F)F ZINC000013775854 562990814 /nfs/dbraw/zinc/99/08/14/562990814.db2.gz BWZWWQQDZNDGJA-MBNYWOFBSA-N 0 0 496.527 1.525 1 0 JDAFRN CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@@H](C)C(=O)C(F)(F)F)C(C)(C)C ZINC000013775850 562990821 /nfs/dbraw/zinc/99/08/21/562990821.db2.gz ATSSHNJAIAVZPM-HEHGZKQESA-N 0 0 480.528 1.163 1 0 JDAFRN COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc([O-])c(C(N)=[NH2+])c4)C3=O)cc2c1 ZINC000013800319 562993853 /nfs/dbraw/zinc/99/38/53/562993853.db2.gz HWDPXYCOPKIFNO-FQEVSTJZSA-N 0 0 468.535 1.917 1 0 JDAFRN Cc1ccc(S(=O)(=O)COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1 ZINC000013813581 562996093 /nfs/dbraw/zinc/99/60/93/562996093.db2.gz GZYMDSBKMUBLBM-UHFFFAOYSA-N 0 0 480.608 1.974 1 0 JDAFRN CC[C@H](C)[C@H](NC(=O)c1cccc(C(N)=O)c1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO ZINC000013818727 562997035 /nfs/dbraw/zinc/99/70/35/562997035.db2.gz JYBPZVHLFOMEHP-BUKVSMQUSA-N 0 0 453.539 1.609 1 0 JDAFRN Nc1nc(NCCc2ccc(CCc3ccccc3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013823880 562998157 /nfs/dbraw/zinc/99/81/57/562998157.db2.gz VXQWTVXXNDXJIX-PTGPVQHPSA-N 0 0 490.564 1.460 1 0 JDAFRN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)N4CCN(C)CC4)ccc3nc2-1 ZINC000013832883 563000133 /nfs/dbraw/zinc/00/01/33/563000133.db2.gz XYLYYRGBPXOAFE-SANMLTNESA-N 0 0 490.516 1.826 1 0 JDAFRN O=C(C1CCN(C2=NCCO2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000013835776 563001484 /nfs/dbraw/zinc/00/14/84/563001484.db2.gz QBSVHJMJYQOFLU-UHFFFAOYSA-N 0 0 485.404 1.380 1 0 JDAFRN O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)c1ccc(-c2cncnc2)cc1 ZINC000013860422 563002075 /nfs/dbraw/zinc/00/20/75/563002075.db2.gz GVYHAJLWQRJFGP-UHFFFAOYSA-N 0 0 451.508 1.172 1 0 JDAFRN Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@@H](Cc2ccccc2)C(=O)C(F)(F)C(N)=O)c1 ZINC000013862593 563002924 /nfs/dbraw/zinc/00/29/24/563002924.db2.gz LUAHLAHELOSEBD-SFHVURJKSA-N 0 0 483.475 1.218 1 0 JDAFRN CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C2(C)CC2)o1 ZINC000013862569 563002969 /nfs/dbraw/zinc/00/29/69/563002969.db2.gz PNRASJOQVMQMLR-KRWDZBQOSA-N 0 0 450.499 1.951 1 0 JDAFRN CC(C)[C@H](NC(=O)Cn1c(-c2cccnc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1 ZINC000013862582 563002987 /nfs/dbraw/zinc/00/29/87/563002987.db2.gz LFNDZAHAHBKVLC-INIZCTEOSA-N 0 0 453.503 1.592 1 0 JDAFRN CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(CC(=O)[O-])cc3)CC2)ccc1O ZINC000013862646 563003010 /nfs/dbraw/zinc/00/30/10/563003010.db2.gz NVAVLMLMXNARGB-NRFANRHFSA-N 0 0 463.556 1.683 1 0 JDAFRN O=C([O-])[C@H](CNC(=O)[C@H]1CCCn2c(/C=C/C3CC[NH2+]CC3)nnc21)NC(=O)OCc1ccccc1 ZINC000013915422 563004602 /nfs/dbraw/zinc/00/46/02/563004602.db2.gz UBJJRHHGGWEKRK-LTPVEEIWSA-N 0 0 496.568 1.664 1 0 JDAFRN COc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)[C@@H]3CNC(=O)C3)C2)c1 ZINC000014742328 563006385 /nfs/dbraw/zinc/00/63/85/563006385.db2.gz BYTOHTNAUOWHKP-GMAHTHKFSA-N 0 0 465.550 1.630 1 0 JDAFRN C[C@@H](C(=O)N(CCO)CC1CC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014949999 563007098 /nfs/dbraw/zinc/00/70/98/563007098.db2.gz YFXPVYZSRZAHLN-BTYIYWSLSA-N 0 0 494.013 1.992 1 0 JDAFRN C[C@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950175 563007122 /nfs/dbraw/zinc/00/71/22/563007122.db2.gz ICLOZQFWTRAYPX-KUHUBIRLSA-N 0 0 465.959 1.620 1 0 JDAFRN Cc1ccc(S(=O)(=O)N(C)c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1 ZINC000014963911 563008678 /nfs/dbraw/zinc/00/86/78/563008678.db2.gz JGWISRNSWGZKGA-NYVOZVTQSA-N 0 0 490.601 1.890 1 0 JDAFRN C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)o2)C1=O ZINC000014965194 563009075 /nfs/dbraw/zinc/00/90/75/563009075.db2.gz QQFAZJXUVBXEGS-STQMWFEESA-N 0 0 487.987 1.788 1 0 JDAFRN CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O ZINC000014965776 563009197 /nfs/dbraw/zinc/00/91/97/563009197.db2.gz XWQBVLITARLWBM-IQWQSGHPSA-N 0 0 494.633 1.748 1 0 JDAFRN CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCCN4CCOCC4)c(C)c23)c1 ZINC000014974245 563010160 /nfs/dbraw/zinc/01/01/60/563010160.db2.gz DFLFAOPHPHTPNK-UHFFFAOYSA-N 0 0 467.530 1.443 1 0 JDAFRN C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000015935511 563012012 /nfs/dbraw/zinc/01/20/12/563012012.db2.gz XNNRBQQBTSJBHG-INIZCTEOSA-N 0 0 464.478 1.745 3 0 JDAFRN CN(C)C1(N(C)C)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H](c2ccc(Br)cc2)C1(F)F ZINC000019319715 563014908 /nfs/dbraw/zinc/01/49/08/563014908.db2.gz YYHJFBGHPNHNCB-CQSZACIVSA-N 0 0 473.318 1.783 1 0 JDAFRN CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCN(C)CC1)cn2C ZINC000020240306 563015880 /nfs/dbraw/zinc/01/58/80/563015880.db2.gz WMUBIAVNUMMJIK-UHFFFAOYSA-N 0 0 460.600 1.879 3 0 JDAFRN CC1CCN(S(=O)(=O)c2ccc3ncc(C(=O)NCCN4CCOCC4)c(O)c3c2)CC1 ZINC000020754012 563016352 /nfs/dbraw/zinc/01/63/52/563016352.db2.gz HJOSHLDSUQTKDK-UHFFFAOYSA-N 0 0 462.572 1.011 3 0 JDAFRN CCOC(=O)C1=NO[C@]2(C(=O)CO)[C@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C ZINC000025993534 563021157 /nfs/dbraw/zinc/02/11/57/563021157.db2.gz PKNLYAAUFTXMLE-AOGGJVSXSA-N 0 0 475.513 1.833 1 0 JDAFRN O=C(CN1C(=O)[C@@H](NC(=O)Oc2ccc(Cl)cc2)CS1(=O)=O)OCc1ccccc1 ZINC000026183473 563023943 /nfs/dbraw/zinc/02/39/43/563023943.db2.gz QFANGMQAGYGCML-INIZCTEOSA-N 0 0 452.872 1.712 1 0 JDAFRN CC(C)[C@H](C(=O)OCc1ccccc1)N1C(=O)[C@@H](NC(=O)COc2ccccc2)C[S@@]1=O ZINC000026247239 563024316 /nfs/dbraw/zinc/02/43/16/563024316.db2.gz MBYLPWNMXZTXPF-VYFKLIBMSA-N 0 0 458.536 1.824 1 0 JDAFRN CCC[C@H](NC(=O)C[C@H]1CC(=O)c2ccc(OC)cc21)C(=O)N[C@H](CC(C)C)C(=O)NCC(N)=O ZINC000026261175 563024684 /nfs/dbraw/zinc/02/46/84/563024684.db2.gz SSWDEFUBBKZZBM-UIAACRFSSA-N 0 0 488.585 1.173 1 0 JDAFRN COc1ccc2c(c1)[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)NCCO)CC2=O ZINC000026259968 563024722 /nfs/dbraw/zinc/02/47/22/563024722.db2.gz ILVMBNMKNYSJNW-YHYVQYDKSA-N 0 0 489.613 1.926 1 0 JDAFRN C[C@H](C(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O)N(C)C(=O)OC(C)(C)C ZINC000026288306 563025586 /nfs/dbraw/zinc/02/55/86/563025586.db2.gz UIVHIMCRYDYFPT-CJNGLKHVSA-N 0 0 473.482 1.556 1 0 JDAFRN C[C@@H](C(=O)OCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O)N(C)C(=O)OC(C)(C)C ZINC000026288302 563025601 /nfs/dbraw/zinc/02/56/01/563025601.db2.gz UIVHIMCRYDYFPT-XJKSGUPXSA-N 0 0 473.482 1.556 1 0 JDAFRN C[C@H](C(=O)OCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O)N(C)C(=O)OC(C)(C)C ZINC000026288297 563025649 /nfs/dbraw/zinc/02/56/49/563025649.db2.gz UIVHIMCRYDYFPT-CZUORRHYSA-N 0 0 473.482 1.556 1 0 JDAFRN COC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C ZINC000026286803 563025657 /nfs/dbraw/zinc/02/56/57/563025657.db2.gz RAPCZPAJYRHDAA-NEWJYFPISA-N 0 0 497.592 1.136 1 0 JDAFRN CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](OC(=O)COc3ccccc3)[C@H]2S1(=O)=O ZINC000026385411 563026974 /nfs/dbraw/zinc/02/69/74/563026974.db2.gz NFXOUSSZIAUNIC-IRFCIJBXSA-N 0 0 473.503 1.465 1 0 JDAFRN O=CN(O)[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@H](O)CO ZINC000026389098 563027150 /nfs/dbraw/zinc/02/71/50/563027150.db2.gz UWWZSLPTPKEDCJ-DLBZAZTESA-N 0 0 465.402 1.721 1 0 JDAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)c(F)c2)C(=O)O1 ZINC000026389453 563027189 /nfs/dbraw/zinc/02/71/89/563027189.db2.gz VOUCKQBGUPXDEG-SFHVURJKSA-N 0 0 491.545 1.380 1 0 JDAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c(F)c2)C(=O)O1 ZINC000026394190 563027312 /nfs/dbraw/zinc/02/73/12/563027312.db2.gz KMWLNMDUASJNDM-SFHVURJKSA-N 0 0 476.530 1.798 1 0 JDAFRN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)c3c1c2CCN3C(C)=O ZINC000026396353 563027396 /nfs/dbraw/zinc/02/73/96/563027396.db2.gz NSMKHAKLXAWSBU-VWLOTQADSA-N 0 0 461.474 1.997 1 0 JDAFRN CNC(=O)c1cccnc1SC[C@@H]1C[C@H](SC2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[NH2+]1 ZINC000026477898 563028199 /nfs/dbraw/zinc/02/81/99/563028199.db2.gz VBWOYTKIARGHFE-VDXKCRADSA-N 0 0 492.623 1.151 1 0 JDAFRN Cc1ccnc(SC[C@@H]2C[C@H](SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[NH2+]2)n1 ZINC000026486497 563028422 /nfs/dbraw/zinc/02/84/22/563028422.db2.gz AGCOGHMVNCEBDT-PEZGRIKUSA-N 0 0 450.586 1.495 1 0 JDAFRN CCOC(=O)CCN1CCN(C[C@@H]2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1 ZINC000026488279 563028428 /nfs/dbraw/zinc/02/84/28/563028428.db2.gz AHOXLNQGJUNVGF-GOSISDBHSA-N 0 0 461.519 1.264 1 0 JDAFRN CCOC(=O)CN1CCN(C[C@@H]2CN(c3ccc(C(N)=NC(=O)OCC)cc3)C(=O)O2)CC1 ZINC000026493024 563028589 /nfs/dbraw/zinc/02/85/89/563028589.db2.gz NCLXSFIZMYMPRV-GOSISDBHSA-N 0 0 461.519 1.264 1 0 JDAFRN CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OCCc3ccccc3)[C@H]2S(=O)(=O)C1 ZINC000026506524 563029473 /nfs/dbraw/zinc/02/94/73/563029473.db2.gz SAWLAWYJDWVYAY-AZUAARDMSA-N 0 0 465.524 1.370 1 0 JDAFRN CCCCNC(=O)N[C@@H](CNC(=O)c1ccc2c(c1)C(=O)N(CCC1CC[NH2+]CC1)C2)C(=O)[O-] ZINC000026567080 563029619 /nfs/dbraw/zinc/02/96/19/563029619.db2.gz UFIWBTUUDZMPRH-FQEVSTJZSA-N 0 0 473.574 1.314 1 0 JDAFRN CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](O)CC(C)C ZINC000026657368 563032530 /nfs/dbraw/zinc/03/25/30/563032530.db2.gz ATHDBXJUSVTRLQ-LWYYNNOASA-N 0 0 450.642 1.290 1 0 JDAFRN CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@@H]2OC(C)(C)O[C@H]21 ZINC000026718130 563033688 /nfs/dbraw/zinc/03/36/88/563033688.db2.gz CHRCYXSEFJKYLY-IBTNMTNLSA-N 0 0 497.549 1.277 1 0 JDAFRN CC[C@@H](C)[C@H](NC(=O)c1cccc(C(N)=O)c1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO ZINC000026724598 563033991 /nfs/dbraw/zinc/03/39/91/563033991.db2.gz JYBPZVHLFOMEHP-BUVFEPMLSA-N 0 0 453.539 1.609 1 0 JDAFRN NC(=[NH2+])NCCC[C@@H](NC(=O)OCCCCCn1cnc2c1ncnc2NC1CC1)C(=O)[O-] ZINC000026736090 563034433 /nfs/dbraw/zinc/03/44/33/563034433.db2.gz KOPOXTAILJWKQJ-CQSZACIVSA-N 0 0 461.527 1.014 1 0 JDAFRN Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](O)O2)c(OCc2ccc(I)cc2)n1 ZINC000026736713 563034513 /nfs/dbraw/zinc/03/45/13/563034513.db2.gz GPEXEODESVIUJO-PGUXBMHVSA-N 0 0 469.239 1.190 1 0 JDAFRN CC(=O)Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](O)O2)c(OCc2ccc(Br)cc2)n1 ZINC000026741410 563034656 /nfs/dbraw/zinc/03/46/56/563034656.db2.gz VNNSACFIUNXCLZ-AHIWAGSCSA-N 0 0 464.276 1.724 1 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(OC)cc1 ZINC000026840115 563036681 /nfs/dbraw/zinc/03/66/81/563036681.db2.gz ZXSVYVWRZXSVLR-GODDJYKYSA-N 0 0 495.425 1.662 1 0 JDAFRN CC(C)c1cccc2c1C(=O)N(COc1cccc(S(=O)(=O)N3CCN(C)CC3)c1)S2(=O)=O ZINC000026944050 563037756 /nfs/dbraw/zinc/03/77/56/563037756.db2.gz UBXJBCACOWBVRK-UHFFFAOYSA-N 0 0 493.607 1.927 1 0 JDAFRN COc1cc(CC(=O)N[C@@H](C)C(=O)N[C@@H]2c3ccccc3C(=O)N(C(C)C)N(C)C2=O)cc(OC)c1 ZINC000027106658 563040318 /nfs/dbraw/zinc/04/03/18/563040318.db2.gz JOJRYUUYDRKUSO-QMHKHESXSA-N 0 0 496.564 1.846 1 0 JDAFRN COc1cc(CC(=O)N[C@@H](C)C(=O)N[C@H]2c3ccccc3C(=O)N(C(C)C)N(C)C2=O)cc(OC)c1 ZINC000027106655 563040333 /nfs/dbraw/zinc/04/03/33/563040333.db2.gz JOJRYUUYDRKUSO-HJPURHCSSA-N 0 0 496.564 1.846 1 0 JDAFRN CC(C)CCNC(=O)CNC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C ZINC000027213679 563042161 /nfs/dbraw/zinc/04/21/61/563042161.db2.gz TZZAKFIUSWUKPG-JXALWOEJSA-N 0 0 484.682 1.734 1 0 JDAFRN CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(OC)OC ZINC000027416364 563043607 /nfs/dbraw/zinc/04/36/07/563043607.db2.gz PVWAECRYPMJXPR-ZWKOTPCHSA-N 0 0 465.547 1.527 1 0 JDAFRN O=C(OC[C@@H](O)CO)N1CC=C(c2ccc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 ZINC000027419243 563043669 /nfs/dbraw/zinc/04/36/69/563043669.db2.gz SMHSIVPNASNJMN-DLBZAZTESA-N 0 0 477.445 1.797 1 0 JDAFRN Nc1nc(C[C@@H]2O[C@H](CSCc3ccccc3)[C@@H](O)[C@H]2O)nc(NC2Cc3ccccc3C2)n1 ZINC000027441389 563044377 /nfs/dbraw/zinc/04/43/77/563044377.db2.gz YGVFKKCYBXVLGK-PABCKOPISA-N 0 0 479.606 1.998 1 0 JDAFRN COC(=O)/C=C\c1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1 ZINC000027522197 563045136 /nfs/dbraw/zinc/04/51/36/563045136.db2.gz IBCKSPKRDXXGMT-NWGAXCCMSA-N 0 0 451.516 1.565 1 0 JDAFRN COc1ccc2c(c1)OC[C@@H](C(=O)N1CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC1)O2 ZINC000027650261 563048582 /nfs/dbraw/zinc/04/85/82/563048582.db2.gz RRIDWOCNSSODKC-NRFANRHFSA-N 0 0 481.509 1.726 1 0 JDAFRN CC(=O)O[C@H]1[C@@H](OC(C)=O)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3O ZINC000027652556 563048812 /nfs/dbraw/zinc/04/88/12/563048812.db2.gz FDLIOTNOCLUUOP-AAHDABQUSA-N 0 0 480.510 1.758 1 0 JDAFRN COc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1O ZINC000027712701 563049925 /nfs/dbraw/zinc/04/99/25/563049925.db2.gz ZVSPBCKOGKMICX-ABYLEIOUSA-N 0 0 450.492 1.640 1 0 JDAFRN COC(=O)[C@H](C)N[P@@](=O)(OCCOCn1cnc2c1nc(N)[nH]c2=O)Oc1ccccc1 ZINC000027714543 563050061 /nfs/dbraw/zinc/05/00/61/563050061.db2.gz BETCLGGVEPGHNZ-PYFHWHSVSA-N 0 0 466.391 1.031 1 0 JDAFRN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN1CCOCC1 ZINC000027988128 563053824 /nfs/dbraw/zinc/05/38/24/563053824.db2.gz TYZMMQCZNRBREP-SANMLTNESA-N 0 0 461.518 1.954 1 0 JDAFRN NC(=[NH2+])NCCCCCC1=NO[C@H](CC(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])C1 ZINC000028017608 563055142 /nfs/dbraw/zinc/05/51/42/563055142.db2.gz RXEGRNQSDMQFNX-ROUUACIJSA-N 0 0 476.534 1.061 1 0 JDAFRN CC[S@@](=O)CC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 ZINC000028023020 563055430 /nfs/dbraw/zinc/05/54/30/563055430.db2.gz AKUWQGYPYIUYRE-PMERELPUSA-N 0 0 468.645 1.688 1 0 JDAFRN CC(C)OP(=O)(N[C@H](CNC(=O)C[C@@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-])OC(C)C ZINC000028257818 563059350 /nfs/dbraw/zinc/05/93/50/563059350.db2.gz ATAGEZTYYUWRSG-FUHWJXTLSA-N 0 0 497.489 1.971 1 0 JDAFRN CCOP(=O)(N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-])OCC ZINC000028257800 563059351 /nfs/dbraw/zinc/05/93/51/563059351.db2.gz YISBMJFNRJBYJF-HOCLYGCPSA-N 0 0 469.435 1.194 1 0 JDAFRN Cc1cccc(N[C@]23c4ccc(C)cc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@H]2O[C@@H]2[C@H](O)CO[C@@H]23)c1 ZINC000028350133 563060953 /nfs/dbraw/zinc/06/09/53/563060953.db2.gz OXXATFDWFBDKRZ-OZTXUJNJSA-N 0 0 466.534 1.461 1 0 JDAFRN Cc1cccc(N[C@]23c4ccc(C)cc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@H]2O[C@@H]2[C@H](O)CO[C@H]23)c1 ZINC000028350116 563061022 /nfs/dbraw/zinc/06/10/22/563061022.db2.gz OXXATFDWFBDKRZ-UMUYNFSFSA-N 0 0 466.534 1.461 1 0 JDAFRN CCOC(=O)/C(=C(\COC(=O)[C@@H](N)CO)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)c(F)c1 ZINC000028475197 563065930 /nfs/dbraw/zinc/06/59/30/563065930.db2.gz HKVKEYQXFBIGHD-YTVAGWOFSA-N 0 0 483.489 1.705 1 0 JDAFRN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)O[C@@H](COC(C)=O)C4 ZINC000028476296 563065996 /nfs/dbraw/zinc/06/59/96/563065996.db2.gz CYLFNPPSAIGLQD-PWECECGKSA-N 0 0 462.458 1.946 1 0 JDAFRN O=C(CNC(=O)CNC(=O)c1cccc(I)c1)NCCCc1ccccc1 ZINC000028522822 563066624 /nfs/dbraw/zinc/06/66/24/563066624.db2.gz FDPIGJXEDVQOOA-UHFFFAOYSA-N 0 0 479.318 1.886 1 0 JDAFRN CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(nc3ccc(C)cn32)c(=O)[nH]1 ZINC000028524884 563067273 /nfs/dbraw/zinc/06/72/73/563067273.db2.gz FPBIJZDJUGYNBJ-UHFFFAOYSA-N 0 0 482.566 1.881 1 0 JDAFRN O=C(CNC(=O)CNC(=O)c1cccc(I)c1)NCCc1ccccc1 ZINC000028525626 563067628 /nfs/dbraw/zinc/06/76/28/563067628.db2.gz IRPFDSCHVILRJG-UHFFFAOYSA-N 0 0 465.291 1.496 1 0 JDAFRN Cn1cc(CCc2ccc3c(c2)CCO3)c2c1cccc2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000028530885 563068870 /nfs/dbraw/zinc/06/88/70/563068870.db2.gz WCDHDALKRYVAPN-PRDVQWLOSA-N 0 0 455.507 1.077 1 0 JDAFRN O=C(c1cccnc1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 ZINC000028653158 563074268 /nfs/dbraw/zinc/07/42/68/563074268.db2.gz WYLMAHMLEQGMMR-SFHVURJKSA-N 0 0 451.462 1.800 1 0 JDAFRN COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@H](OC)O[C@@H]3OC)C[C@@]12C ZINC000028702033 563074522 /nfs/dbraw/zinc/07/45/22/563074522.db2.gz CCPPGQSOZMDHEU-KWZSAWQWSA-N 0 0 494.537 1.936 1 0 JDAFRN C[C@@]1(O)[C@H](O)[C@@H](CO[P@]2(=O)OCC[C@@H](c3cccc(F)c3)O2)O[C@H]1n1cnc2c1ncnc2N ZINC000028710217 563076071 /nfs/dbraw/zinc/07/60/71/563076071.db2.gz GYIVXXSSKNWDSP-HKVUZFLGSA-N 0 0 495.404 1.860 1 0 JDAFRN C[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@@H](c3cccc(F)c3)O2)O[C@H]1n1cnc2c1ncnc2N ZINC000028710216 563076129 /nfs/dbraw/zinc/07/61/29/563076129.db2.gz GYIVXXSSKNWDSP-SGTYRERRSA-N 0 0 495.404 1.860 1 0 JDAFRN CCO[C@H]1OC(=O)C[C@@H]1NC(=O)CN1CC=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O ZINC000028713486 563077366 /nfs/dbraw/zinc/07/73/66/563077366.db2.gz QQQUCSXSLGAVLP-RLSLOFABSA-N 0 0 465.506 1.521 1 0 JDAFRN O=C(N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1SC1CCCCC1)[C@H]1CCOC(c2cccc(F)c2)=N1 ZINC000028826578 563082520 /nfs/dbraw/zinc/08/25/20/563082520.db2.gz ZPFSWDAMAHIEOS-TYSVBCRUSA-N 0 0 482.574 1.351 1 0 JDAFRN O=C(N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1SC1CCCCC1)[C@@H]1CCOC(c2cccc(F)c2)=N1 ZINC000028826577 563082536 /nfs/dbraw/zinc/08/25/36/563082536.db2.gz ZPFSWDAMAHIEOS-LZVKGNEYSA-N 0 0 482.574 1.351 1 0 JDAFRN C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c1ccnc2-n1cncn1 ZINC000028826970 563082625 /nfs/dbraw/zinc/08/26/25/563082625.db2.gz DLNPHXOJDBJBBK-OAHLLOKOSA-N 0 0 451.512 1.679 1 0 JDAFRN O=C(N[C@@H]1CC[C@@H](c2ccc(O)cc2)CNC1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1 ZINC000028827314 563082989 /nfs/dbraw/zinc/08/29/89/563082989.db2.gz VBVQWORFXCWYDA-VQIMIIECSA-N 0 0 464.526 1.839 1 0 JDAFRN Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O ZINC000028864854 563083602 /nfs/dbraw/zinc/08/36/02/563083602.db2.gz FIFLVFXOJCAQLR-MJBXVCDLSA-N 0 0 462.812 1.987 1 0 JDAFRN CCCCCC[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000028875955 563084371 /nfs/dbraw/zinc/08/43/71/563084371.db2.gz WOWYTGIFFYBMBC-IHPCNDPISA-N 0 0 473.574 1.328 1 0 JDAFRN CCOC(=O)/C=C(\C)COc1ccc(C[C@H]2CCCC[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 ZINC000028878210 563084525 /nfs/dbraw/zinc/08/45/25/563084525.db2.gz VZWRRTUUTOTJSI-JNTBJNAJSA-N 0 0 494.581 1.493 1 0 JDAFRN CCOC(=O)/C=C(/C)COc1ccc(C[C@@H]2CCCC[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 ZINC000028878150 563084540 /nfs/dbraw/zinc/08/45/40/563084540.db2.gz VZWRRTUUTOTJSI-INMIFOQVSA-N 0 0 494.581 1.493 1 0 JDAFRN COc1ccc(Cn2cnc3c2nc(N(S(C)(=O)=O)S(C)(=O)=O)nc3-c2ccco2)cc1 ZINC000028877728 563084554 /nfs/dbraw/zinc/08/45/54/563084554.db2.gz ROQFPPHAEPHSLS-UHFFFAOYSA-N 0 0 477.524 1.869 1 0 JDAFRN O=c1nc2oc(-c3ccc(I)c(O)c3)cc2cn1[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000028948554 563086618 /nfs/dbraw/zinc/08/66/18/563086618.db2.gz NGNSMZWUMDNDPL-NWANDNLSSA-N 0 0 470.219 1.607 1 0 JDAFRN Cc1ncn(CC(=O)NC2CC2)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O ZINC000029125777 563094925 /nfs/dbraw/zinc/09/49/25/563094925.db2.gz GQYHCVIHTWJKDJ-UHFFFAOYSA-N 0 0 469.567 1.930 1 0 JDAFRN CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c2nc(Cl)nc3NCc2cccc(F)c2)[C@H](O)[C@@H]1O ZINC000029128302 563096134 /nfs/dbraw/zinc/09/61/34/563096134.db2.gz YYYKFLFKBXAYNZ-MOROJQBDSA-N 0 0 466.926 1.655 1 0 JDAFRN Cn1cnc(S(=O)(=O)N[C@H]2Cc3cc(Br)ccc3N(Cc3cncn3C)C2)c1 ZINC000029128553 563096303 /nfs/dbraw/zinc/09/63/03/563096303.db2.gz OUXJCDKCRIDGRL-HNNXBMFYSA-N 0 0 465.377 1.826 1 0 JDAFRN COC(=O)c1nnn(CCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)c1C(=O)OC ZINC000029129021 563096585 /nfs/dbraw/zinc/09/65/85/563096585.db2.gz MINGNRUAKUQRRP-ZDUSSCGKSA-N 0 0 471.470 1.650 1 0 JDAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4cc(C[n+]5ccn(C)c5)ccc4s3)C[C@H]12 ZINC000029220752 563098750 /nfs/dbraw/zinc/09/87/50/563098750.db2.gz CESNVPLHUBZICM-JDSLSITLSA-O 0 0 457.557 1.970 1 0 JDAFRN COC(=O)[C@@H]1CSCc2c(O)cccc2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000029320346 563100167 /nfs/dbraw/zinc/10/01/67/563100167.db2.gz DVMGJSRZMYGZBL-KGLIPLIRSA-N 0 0 454.501 1.347 1 0 JDAFRN COC(=O)[C@@H]1CSCc2cccc(C)c2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000029324052 563100316 /nfs/dbraw/zinc/10/03/16/563100316.db2.gz GWTCNWUWDXFHIQ-CABCVRRESA-N 0 0 452.529 1.950 1 0 JDAFRN COC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)[C@@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000029332358 563100539 /nfs/dbraw/zinc/10/05/39/563100539.db2.gz NVYMEDQKBQMAKF-KRWDZBQOSA-N 0 0 479.497 1.355 1 0 in-vitro JDAFRN Nc1nc2ccc(CNc3ccc(C(=O)N[C@H](CCC[NH3+])C(=O)[O-])cc3)c(Cl)c2c(=O)[nH]1 ZINC000029336451 563100730 /nfs/dbraw/zinc/10/07/30/563100730.db2.gz FOBMKXTWIQBNJC-OAHLLOKOSA-N 0 0 458.906 1.693 1 0 JDAFRN COc1cc(-c2ccc(N3C(=N)NC(=N)NC3(C)C)c(OC)c2)ccc1N1C(=N)NC(=N)NC1(C)C ZINC000029464315 563103911 /nfs/dbraw/zinc/10/39/11/563103911.db2.gz XDCKIPJQNKSPNZ-UHFFFAOYSA-N 0 0 492.588 1.742 1 0 JDAFRN COC(=O)CN[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 ZINC000029468294 563104388 /nfs/dbraw/zinc/10/43/88/563104388.db2.gz YVBYXJAHESZZER-JDEFPPCYSA-N 0 0 451.372 1.265 1 0 JDAFRN COc1cc([C@H]2c3cc4c(cc3[C@H](NS(C)(=O)=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000031820879 563108522 /nfs/dbraw/zinc/10/85/22/563108522.db2.gz MWFXNFJHEFQNFL-CXTHYWKRSA-N 0 0 491.518 1.966 1 0 JDAFRN CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O[C@@H]1OC(=O)c2ccccc21 ZINC000031982536 563109222 /nfs/dbraw/zinc/10/92/22/563109222.db2.gz SOROUYSPFADXSN-BYTCWBLFSA-N 0 0 481.530 1.646 1 0 JDAFRN COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(F)cc1 ZINC000032024694 563109291 /nfs/dbraw/zinc/10/92/91/563109291.db2.gz ZMWNPICDYZAPGB-PYPNTSRVSA-N 0 0 483.389 1.793 1 0 JDAFRN CCOC(=O)[C@@H]1CCC(=O)N1CC(=O)NCCN1CCN(c2ccccc2OC(C)C)CC1 ZINC000034013802 563111726 /nfs/dbraw/zinc/11/17/26/563111726.db2.gz VRPBNMBLMZTHCA-FQEVSTJZSA-N 0 0 460.575 1.266 1 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C)cc1 ZINC000034210034 563112527 /nfs/dbraw/zinc/11/25/27/563112527.db2.gz PCVKMWBHMRDXJU-PATMSBPMSA-N 0 0 479.426 1.962 1 0 JDAFRN NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)c(I)c1 ZINC000034717877 563114860 /nfs/dbraw/zinc/11/48/60/563114860.db2.gz YJIMNOIOQJORTH-UHFFFAOYSA-N 0 0 459.356 1.616 1 0 JDAFRN Cc1ncnn1-c1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c21 ZINC000034821010 563116714 /nfs/dbraw/zinc/11/67/14/563116714.db2.gz ZFARHIMIZFBLKV-UHFFFAOYSA-N 0 0 461.457 1.758 1 0 JDAFRN C[C@@H](C(=O)NC1C2CC3(O)CC1CC(O)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000035087365 563119111 /nfs/dbraw/zinc/11/91/11/563119111.db2.gz GRTKULGZKVKGDY-DMPVOBAMSA-N 0 0 468.520 1.782 1 0 JDAFRN NS(=O)(=O)c1ccc(CNC(=O)C[C@@H]2CCCCN2c2ccnc(-n3ccnc3)n2)cc1 ZINC000035271626 563119728 /nfs/dbraw/zinc/11/97/28/563119728.db2.gz CUDRHVGHBDLDQI-KRWDZBQOSA-N 0 0 455.544 1.375 1 0 JDAFRN COC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C[C@@H]1CC(=O)NCc1ccc2c(c1)OCO2 ZINC000035272772 563119808 /nfs/dbraw/zinc/11/98/08/563119808.db2.gz BHPZTAGGZNBTOV-SFHVURJKSA-N 0 0 493.524 1.663 1 0 JDAFRN Cn1c2cc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)cc3)[nH]c2c(=O)n(C)c1=O ZINC000036190455 563124261 /nfs/dbraw/zinc/12/42/61/563124261.db2.gz LXJNBJXQUBCSHG-UHFFFAOYSA-N 0 0 479.562 1.743 1 0 JDAFRN O=S(=O)(c1ccc2c(c1)OCCO2)N1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1c(F)cccc1F ZINC000036379289 563127542 /nfs/dbraw/zinc/12/75/42/563127542.db2.gz HUFSBUXRUCQVGZ-STQMWFEESA-N 0 0 472.491 1.572 3 0 JDAFRN C[C@H]1CN(S(=O)(=O)c2c(F)cccc2F)CCN1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000036380022 563127546 /nfs/dbraw/zinc/12/75/46/563127546.db2.gz IQOHQKZRPPEHQS-ZDUSSCGKSA-N 0 0 474.507 1.820 3 0 JDAFRN COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)NC2CCCC2)C3=N1 ZINC000036381592 563127766 /nfs/dbraw/zinc/12/77/66/563127766.db2.gz OCAYTNSHVYSXAH-SOJACNMYSA-N 0 0 482.537 1.474 1 0 JDAFRN CNc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 ZINC000036382860 563128226 /nfs/dbraw/zinc/12/82/26/563128226.db2.gz MOZLEPMMYSHXOY-UHFFFAOYSA-N 0 0 453.542 1.195 1 0 JDAFRN CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@]21[C@@H]1C(=O)CCC[C@@H]13 ZINC000036384602 563128548 /nfs/dbraw/zinc/12/85/48/563128548.db2.gz XMPZYFWUZHWNMD-ZRIOUOLESA-N 0 0 468.506 1.934 1 0 JDAFRN CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(nn3c2CCCC3)c(=O)[nH]1 ZINC000038455079 563134575 /nfs/dbraw/zinc/13/45/75/563134575.db2.gz HOSMUHIWLUWYCF-UHFFFAOYSA-N 0 0 487.586 1.655 1 0 JDAFRN Cc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c2ccco2)n1 ZINC000040379624 563137291 /nfs/dbraw/zinc/13/72/91/563137291.db2.gz VOETUZIOSGHNPS-YUXAGFNASA-N 0 0 487.578 1.757 1 0 JDAFRN Nn1c(=O)c(Cc2ccc(Cl)cc2)nnc1SCC(=O)c1c([O-])[o+]nn1-c1ccccc1 ZINC000040395813 563139404 /nfs/dbraw/zinc/13/94/04/563139404.db2.gz DBMJZYDYOKIVRC-UHFFFAOYSA-O 0 0 471.906 1.542 1 0 JDAFRN CC(=O)OC[C@H]1O[C@@H](n2c3ccccc3[nH]c2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000040403817 563139837 /nfs/dbraw/zinc/13/98/37/563139837.db2.gz LUDJONSOAAVRLR-OUUBHVDSSA-N 0 0 480.495 1.954 1 0 JDAFRN COC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OC ZINC000040420466 563141323 /nfs/dbraw/zinc/14/13/23/563141323.db2.gz SCGNYAZYQBBLSX-SFHVURJKSA-N 0 0 466.498 1.631 1 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 ZINC000040488587 563144601 /nfs/dbraw/zinc/14/46/01/563144601.db2.gz IMHLBCGJBOLIDR-WDCVAIDASA-N 0 0 479.426 1.523 1 0 JDAFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](O)C(C)C)C(C)C ZINC000040511537 563144994 /nfs/dbraw/zinc/14/49/94/563144994.db2.gz PSHMHCYCCLTPFH-MYGLTJDJSA-N 0 0 491.629 1.576 1 0 JDAFRN COc1ccccc1C(=O)N1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000040556642 563145223 /nfs/dbraw/zinc/14/52/23/563145223.db2.gz MYBBPGFGNNIVFD-QHCPKHFHSA-N 0 0 457.481 1.911 1 0 JDAFRN NC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccncc4)CC3)c(F)c2)C(=O)O1 ZINC000040567054 563145941 /nfs/dbraw/zinc/14/59/41/563145941.db2.gz AOUNVPWUYVVMKO-YDZHWAMISA-N 0 0 484.557 1.741 1 0 JDAFRN NC(=[NH2+])NCCC[C@H](NC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)[O-] ZINC000040576360 563146528 /nfs/dbraw/zinc/14/65/28/563146528.db2.gz UMRKGVTZRSVRTA-WMVQRKQLSA-N 0 0 464.611 1.647 1 0 JDAFRN Nc1ccn([C@@H]2O[C@H](CO[P@]3(=O)OCC[C@H](c4ccc(F)c(Cl)c4)O3)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000040810789 563148678 /nfs/dbraw/zinc/14/86/78/563148678.db2.gz DBOQGYBQBFMTSU-UQIGILQQSA-N 0 0 491.796 1.540 1 0 JDAFRN COC(=O)CC[C@@H](NC(=O)c1ccc(CNc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OC ZINC000040866210 563151149 /nfs/dbraw/zinc/15/11/49/563151149.db2.gz SCGNYAZYQBBLSX-GOSISDBHSA-N 0 0 466.498 1.631 1 0 JDAFRN NC(=O)CCCO[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O ZINC000040867108 563151334 /nfs/dbraw/zinc/15/13/34/563151334.db2.gz KLNICCNZOANMMJ-QFIPXVFZSA-N 0 0 463.494 1.138 1 0 JDAFRN COC(=O)CC[C@@H](NC(=O)c1ccc(CNc2ccc3[nH]c(=O)[nH]c(=O)c3c2)cc1)C(=O)OC ZINC000040873826 563151782 /nfs/dbraw/zinc/15/17/82/563151782.db2.gz HBAXICJZGMNHMO-GOSISDBHSA-N 0 0 468.466 1.053 1 0 JDAFRN Cc1ccc(-n2n[o+]c([O-])c2C(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1 ZINC000040873852 563151879 /nfs/dbraw/zinc/15/18/79/563151879.db2.gz FTXJJULFJREWIL-UHFFFAOYSA-O 0 0 451.488 1.197 1 0 JDAFRN O=C(Cn1c2ccccc2n(-c2ccccn2)c1=O)Nc1ccc2c(c1)C[C@@]1(C2)NC(=O)NC1=O ZINC000040875634 563152316 /nfs/dbraw/zinc/15/23/16/563152316.db2.gz YQFDHOVFVOTRLH-RUZDIDTESA-N 0 0 468.473 1.503 1 0 JDAFRN CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](Oc2cc(O)c3c(c2)Cc2cc(C)cc(O)c2C3=O)O[C@@H](C)[C@@H]1O ZINC000040876894 563152447 /nfs/dbraw/zinc/15/24/47/563152447.db2.gz DARHCWIFQPMQTB-NRVKTMTASA-N 0 0 486.473 1.889 1 0 JDAFRN C[C@@H]1NC(=O)CC/C=C/CCCOC(=O)CCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000040892861 563153447 /nfs/dbraw/zinc/15/34/47/563153447.db2.gz FPRUHHXMLMFSEK-WWFXWNTDSA-N 0 0 468.554 1.880 1 0 JDAFRN CC(C)C[C@H](NC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C(=O)NC[C@H]([NH3+])Cc1ccccc1 ZINC000040917370 563155941 /nfs/dbraw/zinc/15/59/41/563155941.db2.gz RRTQDBBVGIYNRU-HJNYFJLDSA-N 0 0 470.570 1.788 1 0 JDAFRN O=C(CNC(=O)c1ccccc1)NCc1cccc(CNC(=O)CNC(=O)c2ccccc2)c1 ZINC000040918345 563156174 /nfs/dbraw/zinc/15/61/74/563156174.db2.gz MROCHQGWPFRLIN-UHFFFAOYSA-N 0 0 458.518 1.779 1 0 JDAFRN Cc1nc(-c2nc(N3CCN(S(C)(=O)=O)CC3)[nH]c2-c2ccc3ncnn3c2)ccc1F ZINC000040934806 563157527 /nfs/dbraw/zinc/15/75/27/563157527.db2.gz BJFZENQVDHGYIC-UHFFFAOYSA-N 0 0 456.507 1.711 1 0 JDAFRN CC(C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](O)[C@](O)(COC(=O)/C=C/c3ccc(O)cc3)[C@H]21 ZINC000040937348 563158226 /nfs/dbraw/zinc/15/82/26/563158226.db2.gz QDYVLLOYMJYQAA-JSZXBXORSA-N 0 0 462.495 1.499 1 0 biogenic,in-vitro JDAFRN C[C@@H](NC(=O)[C@@]1(O)CC[S@@](=O)C1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F ZINC000040940145 563158864 /nfs/dbraw/zinc/15/88/64/563158864.db2.gz SNJFIGZMGCIHDP-AEQBQRAPSA-N 0 0 496.927 1.931 1 0 JDAFRN CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1 ZINC000043018003 563164751 /nfs/dbraw/zinc/16/47/51/563164751.db2.gz WPLGIYZSUVNLES-INIZCTEOSA-N 0 0 494.365 1.747 1 0 JDAFRN CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(S(=O)(=O)CCCO[N+](=O)[O-])cc1 ZINC000043025403 563165399 /nfs/dbraw/zinc/16/53/99/563165399.db2.gz CUOQFXWKWOJHPK-UHFFFAOYSA-N 0 0 481.435 1.955 1 0 JDAFRN C[C@H](N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1)C(=O)OC1CCCCCC1 ZINC000043199503 563168511 /nfs/dbraw/zinc/16/85/11/563168511.db2.gz MRGMRAOIBWYVCB-BDTRJUTJSA-N 0 0 486.462 1.242 1 0 JDAFRN OC[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(OC(F)(F)F)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000045245539 563181679 /nfs/dbraw/zinc/18/16/79/563181679.db2.gz DFJTUSPBDWHFKT-OBKDMQGPSA-N 0 0 476.831 1.986 1 0 JDAFRN Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(C(=O)NC(CO)CO)c4)[C@@H](C)C3)c12 ZINC000045302532 563186447 /nfs/dbraw/zinc/18/64/47/563186447.db2.gz KJFJUZUMQQERFW-HNNXBMFYSA-N 0 0 467.530 1.092 1 0 JDAFRN CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)CCN(Cc3ccc(F)cc3)C1=O)N2 ZINC000045323797 563188901 /nfs/dbraw/zinc/18/89/01/563188901.db2.gz GPPFWRAROBDUNB-UHFFFAOYSA-N 0 0 494.526 1.955 1 0 JDAFRN Cc1cc(-c2nnc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)s2)no1 ZINC000045336005 563190155 /nfs/dbraw/zinc/19/01/55/563190155.db2.gz DVAHOZQRRJOBIU-LHKMKVQPSA-N 0 0 453.904 1.261 1 0 JDAFRN COC(=O)[C@H](CC(C)C)N1C[C@@]2(C)O[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)[C@H](O2)C1=O ZINC000045339507 563191072 /nfs/dbraw/zinc/19/10/72/563191072.db2.gz UGILCGDAGVKHSD-UKDJSQQHSA-N 0 0 473.570 1.261 1 0 JDAFRN CC(=O)Oc1ccc(/C=C/C(=O)O[C@@H]2C[C@]3(C=C[C@H]2O)OC(C)(C)OC3=O)cc1OC(C)=O ZINC000045357326 563192582 /nfs/dbraw/zinc/19/25/82/563192582.db2.gz CKXYBKXGEHVCDJ-QTYOJAEOSA-N 0 0 460.435 1.831 1 0 JDAFRN Cc1cc(-c2nnc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)s2)ccn1 ZINC000045369048 563193502 /nfs/dbraw/zinc/19/35/02/563193502.db2.gz XLYBELAZFYADEG-PKOFMYQESA-N 0 0 463.943 1.668 1 0 JDAFRN COC(=O)[C@H](CC(C)C)N1C[C@@]2(C)O[C@H](C(=O)N3CCN(CCc4ccccc4)CC3)[C@H](O2)C1=O ZINC000045370049 563193581 /nfs/dbraw/zinc/19/35/81/563193581.db2.gz BAVLYTYCHUMMSR-YGWSKSRPSA-N 0 0 487.597 1.303 1 0 JDAFRN [NH3+][C@@H](CC(=O)N1N=CC[C@@H]1C(=O)NCc1ccc(OCC(=O)[O-])cc1)Cc1cc(F)c(F)cc1F ZINC000045498475 563196277 /nfs/dbraw/zinc/19/62/77/563196277.db2.gz BBEUIQGLDCVUCH-FOIQADDNSA-N 0 0 492.454 1.730 1 0 JDAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3NC(Cc2ccccc2)Cc2ccccc2)[C@H](O)[C@@H]1O ZINC000048999794 563196869 /nfs/dbraw/zinc/19/68/69/563196869.db2.gz ZYSYCMXJGKWGPG-PTGPVQHPSA-N 0 0 461.522 1.704 1 0 JDAFRN O=S(=O)(c1ccccc1)c1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(NC2CCCCC2)n1 ZINC000049000099 563196938 /nfs/dbraw/zinc/19/69/38/563196938.db2.gz DCPXXCCKQYLVLK-FLTJSSMESA-N 0 0 489.554 1.015 1 0 JDAFRN CC(CNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O)(c1ccccc1)c1ccccc1 ZINC000049000127 563197018 /nfs/dbraw/zinc/19/70/18/563197018.db2.gz CTKGLULWNDCXGV-XLRKYUMYSA-N 0 0 461.522 1.856 1 0 JDAFRN Cc1csc(SC[C@H]2O[C@@H](n3cnc4c3ncnc4N[C@H]3CCOC3)[C@H](O)[C@@H]2O)n1 ZINC000049015393 563197291 /nfs/dbraw/zinc/19/72/91/563197291.db2.gz ISFOWVWHQCVCTM-YRGUDCOPSA-N 0 0 450.546 1.204 1 0 JDAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)c2ccc(Cl)cc2Cl)[C@H](O)[C@@H]1O ZINC000049018001 563197451 /nfs/dbraw/zinc/19/74/51/563197451.db2.gz CHYFGFQESCBVCA-SSHHRWTQSA-N 0 0 481.296 1.141 1 0 JDAFRN O=C(Cc1ccccc1)NC[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O ZINC000049020696 563197623 /nfs/dbraw/zinc/19/76/23/563197623.db2.gz JOPZOEGXUHQBAR-PXOHRUDZSA-N 0 0 474.521 1.417 1 0 JDAFRN CCc1ccc(-c2ccc(C(=O)NC[C@H]3O[C@H](n4cnc5c4ncnc5N)[C@H](O)[C@@H]3O)cc2)cc1 ZINC000049031316 563197800 /nfs/dbraw/zinc/19/78/00/563197800.db2.gz SDWFQZXEQFBIER-JKPKGCNWSA-N 0 0 474.521 1.687 1 0 JDAFRN NC(=O)c1ccc(-c2cccc(S(=O)(=O)N[C@H]3CC[C@H](n4cc(F)c(N)nc4=O)C3)c2)cc1 ZINC000049031703 563197946 /nfs/dbraw/zinc/19/79/46/563197946.db2.gz NCDSPSIXGBHJMZ-IRXDYDNUSA-N 0 0 471.514 1.803 1 0 JDAFRN COCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1 ZINC000049066781 563200648 /nfs/dbraw/zinc/20/06/48/563200648.db2.gz UKWZXIPCKWWPPT-UHFFFAOYSA-N 0 0 484.619 1.816 1 0 JDAFRN CCc1nn(CCOCC(F)(F)F)c2c1nc(N1CCNC(=O)C1)nc2Nc1ccncn1 ZINC000049073262 563201565 /nfs/dbraw/zinc/20/15/65/563201565.db2.gz KGOFUSVXUVEEPT-UHFFFAOYSA-N 0 0 465.440 1.437 1 0 JDAFRN CNC(=O)NC[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2ccccc2)[C@@H]2OC(=O)C[C@@H]21 ZINC000049792916 563203953 /nfs/dbraw/zinc/20/39/53/563203953.db2.gz BEBFKCHODJKWSQ-XBQLXHJASA-N 0 0 466.458 1.228 1 0 JDAFRN CCc1cc(O)c(C(=O)CCc2ccc3occc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000049802211 563204025 /nfs/dbraw/zinc/20/40/25/563204025.db2.gz SFNUCJYAMAMOPC-PRDVQWLOSA-N 0 0 472.490 1.695 1 0 JDAFRN CC(=O)c1cc(C(=O)NOC(CO)CO)c(Nc2ccc(I)cc2F)n1C ZINC000053294187 563205586 /nfs/dbraw/zinc/20/55/86/563205586.db2.gz RIMOLPWIINBFAW-UHFFFAOYSA-N 0 0 491.257 1.730 1 0 JDAFRN Cc1ccc(C(=O)N[C@H]2[C@H](CO)O[C@@H](n3cnc4c3ncnc4NC3CCCC3)[C@H]2O)cc1 ZINC000058497744 563206650 /nfs/dbraw/zinc/20/66/50/563206650.db2.gz LDARQNUFKQRDEU-MQKZXWNDSA-N 0 0 452.515 1.538 1 0 JDAFRN O=c1[nH]nc2[nH]c(CN3CCCN(S(=O)(=O)c4cccc(F)c4)CC3)nc3cccc1c32 ZINC000059279975 563209024 /nfs/dbraw/zinc/20/90/24/563209024.db2.gz OOGYBTCMBOVWII-UHFFFAOYSA-N 0 0 456.503 1.835 1 0 JDAFRN COc1ccc(S(=O)(=O)N2CCCN(Cc3nc4cccc5c(=O)[nH]nc([nH]3)c45)CC2)cc1 ZINC000059279979 563209038 /nfs/dbraw/zinc/20/90/38/563209038.db2.gz IFAJMHIPVBMFOF-UHFFFAOYSA-N 0 0 468.539 1.705 1 0 JDAFRN O=C(Nc1cccc2cccnc21)c1ccc2sc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1 ZINC000061897903 563209870 /nfs/dbraw/zinc/20/98/70/563209870.db2.gz AFAJWTRYOXSOHF-YNUHATHGSA-N 0 0 467.503 1.612 3 0 JDAFRN CCNC(=O)N(C)c1c(CC)nc2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)cn21 ZINC000061903544 563210104 /nfs/dbraw/zinc/21/01/04/563210104.db2.gz MFESVPPKEIWHEX-UHFFFAOYSA-N 0 0 450.565 1.170 3 0 JDAFRN COc1cc(CN2C[C@H](n3cnc4c3ncnc4NC3CC3)O[C@H](CO)C2)cc(OC)c1OC ZINC000061905885 563210398 /nfs/dbraw/zinc/21/03/98/563210398.db2.gz KPQGRINAFBJPMI-QFBILLFUSA-N 0 0 470.530 1.818 3 0 JDAFRN O=C(Nc1ccc(F)c(Cl)c1)c1ccc2[nH]c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1 ZINC000061907214 563210618 /nfs/dbraw/zinc/21/06/18/563210618.db2.gz YHYDWDYYBWCQGU-DISONHOPSA-N 0 0 451.838 1.123 3 0 JDAFRN C[C@@H]1CN(CC2(C(N)=O)CCC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 ZINC000141554238 581094919 /nfs/dbraw/zinc/09/49/19/581094919.db2.gz HLKTZTOQJFCERL-RDTXWAMCSA-N 0 0 463.522 1.807 1 0 JDAFRN CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4nnco4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O ZINC000101014244 581096530 /nfs/dbraw/zinc/09/65/30/581096530.db2.gz ZTJUBPXNBSLSGL-JPYJTQIMSA-N 0 0 466.450 1.626 1 0 JDAFRN C[C@H]1C(=O)O[C@@H]([C@@H](O)[C@](C)(O)[C@H]2[C@@H](O)C[C@@H]3[C@@H]2C(=O)C[C@H]2[C@H]3CC=C3C=CCC(=O)[C@@]32C)[C@@H]1C ZINC000095099409 290717490 /nfs/dbraw/zinc/71/74/90/290717490.db2.gz ZCPFYCRCMWEACC-BWXJJQPESA-N 0 0 472.578 1.980 1 0 biogenic,in-vitro JDAFRN CCOC(=O)CCc1cc2ccoc2c(OCCCC(C)C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000085567372 291455568 /nfs/dbraw/zinc/45/55/68/291455568.db2.gz CAGPKWVTJKYPLU-VGKUOYCKSA-N 0 0 496.553 1.922 1 0 biogenic,in-vitro JDAFRN CO[C@H]1CC(=O)O[C@@H](/C=C\[C@H](C[C@@H](OC(C)=O)[C@H](C)OC(C)=O)OC(C)=O)[C@H]1OC(C)=O ZINC000095914228 291458835 /nfs/dbraw/zinc/45/88/35/291458835.db2.gz YNTIAHRXSYOOOL-NDTVYTGLSA-N 0 0 458.460 1.010 1 0 biogenic,in-vitro JDAFRN COc1cc(/C=C(\Cc2ccccc2)C(=O)O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2OC(C)=O)ccc1O ZINC000085595407 291459345 /nfs/dbraw/zinc/45/93/45/291459345.db2.gz ZKTQLOFLEMOXJI-NLPCJMPASA-N 0 0 472.490 1.968 1 0 biogenic,in-vitro JDAFRN CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000001125454 194035907 /nfs/dbraw/zinc/03/59/07/194035907.db2.gz UWZVEZQKYZYGLT-LCPUNJGISA-N 0 0 489.509 1.849 3 0 JDAFRN CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4ccccn4)CC3)ccc21 ZINC000003959318 194367817 /nfs/dbraw/zinc/36/78/17/194367817.db2.gz HKCKMOOQDKONCM-UHFFFAOYSA-N 0 0 471.583 1.398 3 0 JDAFRN O=C(C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000033429134 526304695 /nfs/dbraw/zinc/30/46/95/526304695.db2.gz KCZUZMUZQKBSSH-DOTOQJQBSA-N 0 0 499.618 1.900 2 0 JDAFRN CC(C)=CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)O[C@@H]1O ZINC000100076377 560053599 /nfs/dbraw/zinc/05/35/99/560053599.db2.gz XSVRTNDEOWGZRL-JZZVODJTSA-N 0 0 470.474 1.400 1 0 biogenic,in-vitro JDAFRN CC1(C)O[C@@](C)(O)[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@H]3O[C@@]312 ZINC000095918817 560054894 /nfs/dbraw/zinc/05/48/94/560054894.db2.gz NABBIRQIEXBJDL-NMKPOUHRSA-N 0 0 476.522 1.386 1 0 biogenic,in-vitro JDAFRN COc1cc(O[C@H]2O[C@@H](COC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)ccc1C(C)=O ZINC000095915119 560055213 /nfs/dbraw/zinc/05/52/13/560055213.db2.gz RATCOCUMOMVVMA-TXSTXHALSA-N 0 0 474.462 1.046 1 0 biogenic,in-vitro JDAFRN COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c3c(c2c1)CC[C@@H]1CCC[C@@H]31 ZINC000085592496 560065686 /nfs/dbraw/zinc/06/56/86/560065686.db2.gz VRTKRJAUKVGJMP-WLMPTNAKSA-N 0 0 488.533 1.765 1 0 biogenic,in-vitro JDAFRN OC[C@H]1O[C@@H](Oc2ccc3cc2Oc2ccc(cc2)CCCC[C@@H](O)CC3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000071331988 560078227 /nfs/dbraw/zinc/07/82/27/560078227.db2.gz JTRDCQXYJNZURE-SQESJSQNSA-N 0 0 460.523 1.678 1 0 biogenic,in-vitro JDAFRN CC(=O)N(c1nc2c(nc(N)[nH]c2=O)n1[C@H]1C[C@H](O)[C@@H](CO)O1)c1ccc2c(c1)Cc1ccccc1-2 ZINC000013525856 560218672 /nfs/dbraw/zinc/21/86/72/560218672.db2.gz QHNMSPBQWLPAMP-XUVXKRRUSA-N 0 0 488.504 1.598 1 0 in-vitro JDAFRN CC(C)CC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@H](C)[C@H]1O ZINC000014825842 560226946 /nfs/dbraw/zinc/22/69/46/560226946.db2.gz KJGZFCSJCWHCFC-WAWQUYLISA-N 0 0 450.488 1.349 1 0 in-vitro JDAFRN CCOC(=O)NCc1ccc(O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000014444017 571706436 /nfs/dbraw/zinc/70/64/36/571706436.db2.gz GTQXJGMYZPFFKR-IDDSYBBLSA-N 0 0 467.471 1.851 1 0 endogenous,in-man JDAFRN COC(=O)NCc1ccc(O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000014444003 571706468 /nfs/dbraw/zinc/70/64/68/571706468.db2.gz LCQPFOZNYVLABG-JKKXAKSFSA-N 0 0 453.444 1.461 1 0 endogenous,in-man JDAFRN CC(C)(C)c1cc(OCC2N=NC(=S)N2N)c(Cl)cc1OCC1N=NC(=S)N1N ZINC000001660946 562923052 /nfs/dbraw/zinc/92/30/52/562923052.db2.gz VQCSIMNXTNBVMD-UHFFFAOYSA-N 0 0 456.985 1.984 1 0 JDAFRN CN1NC(=O)[C@]2(CC1=O)c1ccccc1C(=O)N(Cc1ccc(Br)cc1F)C2=O ZINC000000604448 562918596 /nfs/dbraw/zinc/91/85/96/562918596.db2.gz QLGHLTZKKTWCBM-FQEVSTJZSA-N 0 0 460.259 1.902 1 0 JDAFRN COc1ccc([N-]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1NC(=O)[C@@H]([NH3+])CO ZINC000001550371 562921160 /nfs/dbraw/zinc/92/11/60/562921160.db2.gz DACMKIQFOFOJTI-ZETCQYMHSA-N 0 0 455.361 1.450 1 0 JDAFRN O=C(Cn1c2ccccc2c(=O)n(CCC(=O)N2CCc3ccccc3C2)c1=O)NC[C@@H]1CCCO1 ZINC000002498527 562925540 /nfs/dbraw/zinc/92/55/40/562925540.db2.gz OEXAJILOGDFIBM-NRFANRHFSA-N 0 0 490.560 1.433 3 0 JDAFRN Cc1ccc(S(=O)(=O)N[C@@H](CCCNC(=O)Cc2ccc(C(N)=[NH2+])cc2)CC(=O)[O-])cc1 ZINC000003796644 562928319 /nfs/dbraw/zinc/92/83/19/562928319.db2.gz QMRDCHKQISKMJS-SFHVURJKSA-N 0 0 460.556 1.540 1 0 JDAFRN COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 ZINC000003842626 562929601 /nfs/dbraw/zinc/92/96/01/562929601.db2.gz KSYQFBRGFAUSLN-ALINRQIZSA-N 0 0 465.399 1.653 1 0 JDAFRN COc1cc2nc(N3CCN(C(=O)COc4c(OC)cccc4OC)CC3)nc(N)c2cc1OC ZINC000003939113 562930229 /nfs/dbraw/zinc/93/02/29/562930229.db2.gz TVKDDIPFFFMLKI-UHFFFAOYSA-N 0 0 483.525 1.974 1 0 JDAFRN COC(CNC(=O)c1ccc(C(=O)N2CCN(c3ncccc3NC(C)C)CC2)nc1)OC ZINC000003981836 562931471 /nfs/dbraw/zinc/93/14/71/562931471.db2.gz FXOQZOKLPCSUNO-UHFFFAOYSA-N 0 0 456.547 1.608 1 0 JDAFRN COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCC4=O)ccc3c2=O)cc1 ZINC000004005008 562931834 /nfs/dbraw/zinc/93/18/34/562931834.db2.gz VYPROLYHQILAGO-UHFFFAOYSA-N 0 0 450.495 1.489 3 0 JDAFRN Cn1c2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2n(C)c(=O)c1=O ZINC000004057541 562932092 /nfs/dbraw/zinc/93/20/92/562932092.db2.gz PWMJIYYMJPMWOB-UHFFFAOYSA-N 0 0 482.484 1.767 3 0 JDAFRN CCOC(=O)N1CCC(NC(=O)c2ccc(OC)c(CN3CC(=O)N4CCC[C@@H]4C3=O)c2)CC1 ZINC000004101468 562932458 /nfs/dbraw/zinc/93/24/58/562932458.db2.gz YBSFFYSGINYJRF-LJQANCHMSA-N 0 0 472.542 1.379 3 0 JDAFRN CCOC(=O)CN(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)[C@@H](CC)C(=O)NC1CCCC1 ZINC000004383541 562933215 /nfs/dbraw/zinc/93/32/15/562933215.db2.gz GEPTVEKAIRWAOO-IBGZPJMESA-N 0 0 456.547 1.878 3 0 JDAFRN Cc1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4NC3CCCC3)O[C@@H]2CO)cc1C ZINC000004393604 562933263 /nfs/dbraw/zinc/93/32/63/562933263.db2.gz NGMDVFNUKCVJLD-DSPLJNTKSA-N 0 0 466.542 1.847 1 0 JDAFRN Cc1cc(O)c(C(=O)CCc2ccc3occc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000004424140 562933463 /nfs/dbraw/zinc/93/34/63/562933463.db2.gz GMYFQAHYWIYNES-PFKOEMKTSA-N 0 0 458.463 1.441 1 0 JDAFRN Cn1c2ccc(S(=O)(=O)N[C@H](C(=O)N3CCCCCC3)c3ccccc3)cc2c(=O)n(C)c1=O ZINC000006530941 562937450 /nfs/dbraw/zinc/93/74/50/562937450.db2.gz VUZICSNVTDAKCE-NRFANRHFSA-N 0 0 484.578 1.659 3 0 JDAFRN Cn1c2ccc(S(=O)(=O)N[C@@H](C(=O)N3CCCCCC3)c3ccccc3)cc2c(=O)n(C)c1=O ZINC000006530942 562937477 /nfs/dbraw/zinc/93/74/77/562937477.db2.gz VUZICSNVTDAKCE-OAQYLSRUSA-N 0 0 484.578 1.659 3 0 JDAFRN O=C(NCCCN1CCN(c2ccccc2F)CC1)[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 ZINC000006577026 562937618 /nfs/dbraw/zinc/93/76/18/562937618.db2.gz HCBHJWBMCIZFIX-SFHVURJKSA-N 0 0 478.594 1.278 3 0 aggregator JDAFRN O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2ccccn2)CC1 ZINC000006577846 562937837 /nfs/dbraw/zinc/93/78/37/562937837.db2.gz FDPLUDGOZHRSSO-UHFFFAOYSA-N 0 0 471.539 1.123 3 0 JDAFRN COc1ccc(C)cc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008589713 562942352 /nfs/dbraw/zinc/94/23/52/562942352.db2.gz SXPAWZQGKPPAEC-UHFFFAOYSA-N 0 0 475.523 1.389 3 0 JDAFRN NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1 ZINC000008590994 562942722 /nfs/dbraw/zinc/94/27/22/562942722.db2.gz ALFMYIWPXBKBJK-UHFFFAOYSA-N 0 0 497.625 1.775 3 0 JDAFRN O=C(c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1O)N1CCN(c2ccccn2)CC1 ZINC000008606969 562946914 /nfs/dbraw/zinc/94/69/14/562946914.db2.gz UFPSCPPSMMIRQP-UHFFFAOYSA-N 0 0 483.550 1.319 3 0 JDAFRN C[C@@H]1COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)COC(=O)[C@@H](Cc2ccccc2)NC1=O ZINC000008626923 562948395 /nfs/dbraw/zinc/94/83/95/562948395.db2.gz JFXCLQQSNIYFCK-YHBROIRLSA-N 0 0 466.534 1.814 1 0 JDAFRN CCC1=C2CC[C@H]3C(=O)N(CC(=O)OC)C(=O)[C@H]3[C@H]2[C@@]2(C)C(=O)N(Cc3ccccc3)C(=O)N2C1=O ZINC000008679882 562950773 /nfs/dbraw/zinc/95/07/73/562950773.db2.gz LDXHIYVJFFTKHZ-CQBMSCNUSA-N 0 0 493.516 1.641 1 0 JDAFRN O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCC2(C1)CCN(C(=O)CNC(=O)c1ccco1)CC2 ZINC000008693733 562954463 /nfs/dbraw/zinc/95/44/63/562954463.db2.gz VNGGYXCYIARANL-UHFFFAOYSA-N 0 0 477.521 1.330 1 0 JDAFRN COc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1 ZINC000008876222 562955234 /nfs/dbraw/zinc/95/52/34/562955234.db2.gz IQPKUUZRBQIYLL-UHFFFAOYSA-N 0 0 451.589 1.909 3 0 JDAFRN Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c(C)c1 ZINC000009961191 562957049 /nfs/dbraw/zinc/95/70/49/562957049.db2.gz WTUIUMQIQKKTNQ-IBGZPJMESA-N 0 0 470.551 1.646 3 0 JDAFRN C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccs1)C(=O)NC1N=NC(=S)S1 ZINC000010450464 562957258 /nfs/dbraw/zinc/95/72/58/562957258.db2.gz YBPBIDCTKSJPFD-AAEUAGOBSA-N 0 0 497.649 1.921 1 0 JDAFRN COC(=O)[C@H]1N[C@@H]([C@@H](NC(=O)COc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000012478539 562960168 /nfs/dbraw/zinc/96/01/68/562960168.db2.gz OWSFZUWPFSNYBP-TUNNFDKTSA-N 0 0 471.579 1.849 3 0 JDAFRN COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCC[S@](C)=O ZINC000012479901 562960203 /nfs/dbraw/zinc/96/02/03/562960203.db2.gz BCBHFKBTYLWTMV-ZKLLOWCZSA-N 0 0 454.570 1.342 3 0 JDAFRN COc1cccc(N2C(CN3CCOCC3)=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1 ZINC000012503776 562960403 /nfs/dbraw/zinc/96/04/03/562960403.db2.gz XSUAVPPTKHUTDX-UHFFFAOYSA-N 0 0 471.582 1.286 1 0 in-vivo JDAFRN CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(ncn2CCC)c(=O)[nH]1 ZINC000013439779 562962843 /nfs/dbraw/zinc/96/28/43/562962843.db2.gz KVGKCEJSYDJMBS-UHFFFAOYSA-N 0 0 474.587 1.922 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1C ZINC000013440760 562963190 /nfs/dbraw/zinc/96/31/90/562963190.db2.gz ZZCGYYMWYHEEBE-UHFFFAOYSA-N 0 0 456.528 1.096 1 0 JDAFRN CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(C(=O)OCC)CC4)cc3)nc2c1=O ZINC000013473008 562966075 /nfs/dbraw/zinc/96/60/75/562966075.db2.gz SAIMCJSPHKXHRK-UHFFFAOYSA-N 0 0 498.540 1.560 1 0 JDAFRN Nc1nc2ncc(COC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)nc2c(=O)[nH]1 ZINC000013474434 562966757 /nfs/dbraw/zinc/96/67/57/562966757.db2.gz FXHPYKIZNUUZSU-SFHVURJKSA-N 0 0 474.477 1.876 1 0 JDAFRN CCCCCC(=O)N1C[C@]2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)C[C@@H]1C(N)=O ZINC000013478675 562967337 /nfs/dbraw/zinc/96/73/37/562967337.db2.gz XWQUPZOVTAFPLH-PDOGEWKWSA-N 0 0 469.542 1.433 3 0 JDAFRN COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccccc2)cc1 ZINC000013503007 562970506 /nfs/dbraw/zinc/97/05/06/562970506.db2.gz JITYUGLHCWBZEJ-FQEVSTJZSA-N 0 0 475.567 1.298 3 0 JDAFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCS(=O)(=O)CCCOCCc1ccccn1)ccc2[O-] ZINC000013524320 562971187 /nfs/dbraw/zinc/97/11/87/562971187.db2.gz HEIGCQPSNKLEJI-UHFFFAOYSA-N 0 0 465.597 1.887 1 0 JDAFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCCNS(=O)(=O)CCOCCc1ccccc1)ccc2[O-] ZINC000013524386 562971319 /nfs/dbraw/zinc/97/13/19/562971319.db2.gz XLFAIMOWBKQDIE-UHFFFAOYSA-N 0 0 479.624 1.996 1 0 JDAFRN O=C1CNC(=O)COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)N1 ZINC000013537320 562972783 /nfs/dbraw/zinc/97/27/83/562972783.db2.gz XZWIFDZVMQYDHZ-PGRDOPGGSA-N 0 0 490.988 1.521 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@@H]1CCc2n[nH]cc2C1 ZINC000013539159 562972995 /nfs/dbraw/zinc/97/29/95/562972995.db2.gz LYPXTOYIQIFYBR-GOSISDBHSA-N 0 0 455.540 1.495 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCc2nc(N)sc2C1 ZINC000013539144 562973006 /nfs/dbraw/zinc/97/30/06/562973006.db2.gz IAPAIPAJXGOBFG-INIZCTEOSA-N 0 0 487.607 1.811 1 0 JDAFRN COC(=O)[C@@H]1CSCc2c(O)cc(O)cc2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000013559775 562975078 /nfs/dbraw/zinc/97/50/78/562975078.db2.gz YKTIETWISYOQPR-KBPBESRZSA-N 0 0 470.500 1.053 1 0 JDAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3SCc2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H]1O ZINC000013560337 562975377 /nfs/dbraw/zinc/97/53/77/562975377.db2.gz MMDRCAWXEQUPEZ-LSCFUAHRSA-N 0 0 458.418 1.629 1 0 JDAFRN NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1Cl ZINC000013561074 562975574 /nfs/dbraw/zinc/97/55/74/562975574.db2.gz HESBNIVSCLSQHX-UHFFFAOYSA-N 0 0 494.807 1.974 1 0 JDAFRN CC(=O)OCCN1C(=O)c2c(c(-c3ccco3)nc3ccc(S(=O)(=O)N4CCOCC4)cc23)C1=O ZINC000013644553 562980554 /nfs/dbraw/zinc/98/05/54/562980554.db2.gz NQKDMUZXDTVKOX-UHFFFAOYSA-N 0 0 499.501 1.675 1 0 JDAFRN CC(=O)OCCN1C(=O)c2c(c3cc(S(=O)(=O)N4CCOCC4)ccc3nc2Cl)C1=O ZINC000013644559 562980555 /nfs/dbraw/zinc/98/05/55/562980555.db2.gz OEEWYILWGGEDMF-UHFFFAOYSA-N 0 0 467.887 1.068 1 0 JDAFRN CC(C)COc1ccc2c(c1)CC[C@@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013649459 562981032 /nfs/dbraw/zinc/98/10/32/562981032.db2.gz NQACQLBQKCGMLQ-GMDRLUGNSA-N 0 0 455.515 1.572 1 0 JDAFRN O=C1CC2(CC[C@@H](O)C2)CC(=O)N1CCCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000013650162 562981127 /nfs/dbraw/zinc/98/11/27/562981127.db2.gz NZUDEYKEOCEUJH-GOSISDBHSA-N 0 0 488.610 1.214 1 0 JDAFRN Nc1nc2ccc(NCc3ccc(C(=O)N[C@@H](CCC[NH3+])C(=O)[O-])cc3)c(Cl)c2c(=O)[nH]1 ZINC000013728867 562985057 /nfs/dbraw/zinc/98/50/57/562985057.db2.gz GLAMSLVXQNHCMA-HNNXBMFYSA-N 0 0 458.906 1.693 1 0 JDAFRN CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)[NH2+][C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)[O-] ZINC000013734701 562985771 /nfs/dbraw/zinc/98/57/71/562985771.db2.gz UEGCVARAGOWYMY-RVHYNSKXSA-N 0 0 496.564 1.534 1 0 JDAFRN COC(=O)C(=O)Nc1ccc(-c2ccccc2)n(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)c1=O ZINC000013738735 562986586 /nfs/dbraw/zinc/98/65/86/562986586.db2.gz JQGNLWUFRLPOHQ-QGZVFWFLSA-N 0 0 481.427 1.899 1 0 JDAFRN CCc1ccc(-c2ccc(C(=O)NC[C@H]3O[C@@H](n4cnc5c4ncnc5N)[C@H](O)[C@@H]3O)cc2)cc1 ZINC000013743495 562987751 /nfs/dbraw/zinc/98/77/51/562987751.db2.gz SDWFQZXEQFBIER-GUQHISFFSA-N 0 0 474.521 1.687 1 0 JDAFRN NC(=[NH2+])c1ccc(C2=NO[C@H](CC(=O)NC[C@H](NC(=O)OCCc3ccccc3)C(=O)[O-])C2)cc1 ZINC000013763359 562990361 /nfs/dbraw/zinc/99/03/61/562990361.db2.gz MDDAXZBJWIEOKL-ICSRJNTNSA-N 0 0 481.509 1.392 1 0 JDAFRN NC(=[NH2+])c1ccc(C2=NO[C@@H](CC(=O)N[C@@H](CC(=O)[O-])C(=O)NCCc3ccccc3)C2)cc1 ZINC000013763215 562990382 /nfs/dbraw/zinc/99/03/82/562990382.db2.gz CGZCMWYNCCDHNJ-QUCCMNQESA-N 0 0 465.510 1.172 1 0 JDAFRN NC(=[NH2+])c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NC(=O)OCCc3ccccc3)C(=O)[O-])C2)cc1 ZINC000013763357 562990398 /nfs/dbraw/zinc/99/03/98/562990398.db2.gz MDDAXZBJWIEOKL-QUCCMNQESA-N 0 0 481.509 1.392 1 0 JDAFRN O=C(C[C@@H]1CC(CCC2CC[NH2+]CC2)=NO1)NC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000013763441 562990427 /nfs/dbraw/zinc/99/04/27/562990427.db2.gz ZJCLRARWNHORQF-PMACEKPBSA-N 0 0 460.531 1.797 1 0 JDAFRN NC(=[NH2+])c1ccc(C2=NO[C@H](CC(=O)NC[C@H](NC(=O)OCCC3CCCC3)C(=O)[O-])C2)cc1 ZINC000013763370 562990464 /nfs/dbraw/zinc/99/04/64/562990464.db2.gz QVUZULOQBRRGTK-HKUYNNGSSA-N 0 0 473.530 1.730 1 0 JDAFRN CO[C@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS(=O)(=O)[C@H]12 ZINC000013765867 562990615 /nfs/dbraw/zinc/99/06/15/562990615.db2.gz HSOYJNCYWBBDED-JTHBVZDNSA-N 0 0 485.514 1.748 1 0 JDAFRN CCOC(=O)N1CCC(Nc2c(=O)c(=O)c2NCCN2CCN(c3cccc(Cl)c3)CC2)CC1 ZINC000013776895 562991071 /nfs/dbraw/zinc/99/10/71/562991071.db2.gz UVWLWMYLTMQHCW-AQPNWFMJSA-N 0 0 490.004 1.871 1 0 JDAFRN CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)COc1ccccc1 ZINC000013797485 562993417 /nfs/dbraw/zinc/99/34/17/562993417.db2.gz JYRALUMTCIVLJG-FUDKSRODSA-N 0 0 499.633 1.970 1 0 JDAFRN COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1 ZINC000013816588 562996430 /nfs/dbraw/zinc/99/64/30/562996430.db2.gz OBFXHRRWJBNKAG-AXMJJZENSA-N 0 0 495.513 1.880 3 0 JDAFRN COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)C2CCC2)C3=N1 ZINC000013816890 562996587 /nfs/dbraw/zinc/99/65/87/562996587.db2.gz MXFQUJLYPSXODC-RGUAHJAXSA-N 0 0 467.478 1.305 3 0 JDAFRN COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)CC(C)C)C3=N1 ZINC000013816906 562996610 /nfs/dbraw/zinc/99/66/10/562996610.db2.gz WSFXMACHAFKWFV-KFSOKAEPSA-N 0 0 469.494 1.551 3 0 JDAFRN COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1 ZINC000013816897 562996616 /nfs/dbraw/zinc/99/66/16/562996616.db2.gz JXIVFVSAUPKENQ-BIUIGEDTSA-N 0 0 493.472 1.436 3 0 JDAFRN C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)C(=O)NC1N=NC(=S)S1 ZINC000013818440 562996933 /nfs/dbraw/zinc/99/69/33/562996933.db2.gz NMJSZUFFJMVVTC-BBRMVZONSA-N 0 0 491.620 1.860 1 0 JDAFRN COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc4[nH]nc(N)c4c3)c2=O)c1 ZINC000013818803 562997013 /nfs/dbraw/zinc/99/70/13/562997013.db2.gz XJOBSNUQMKEIKI-UHFFFAOYSA-N 0 0 482.522 1.433 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1 ZINC000013818807 562997073 /nfs/dbraw/zinc/99/70/73/562997073.db2.gz PQWXFJNMWKEADQ-UHFFFAOYSA-N 0 0 480.550 1.874 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)n[nH]c2n1 ZINC000013818812 562997083 /nfs/dbraw/zinc/99/70/83/562997083.db2.gz FIUZYXQOOPQPKI-UHFFFAOYSA-N 0 0 481.538 1.269 1 0 JDAFRN CC(C)C[C@H](NC(=O)COc1ccccc1OCc1ccccc1)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819239 562997171 /nfs/dbraw/zinc/99/71/71/562997171.db2.gz UVNUKWQAHJOJOZ-MHPIHPPYSA-N 0 0 470.522 1.925 1 0 JDAFRN CC(C)C[C@H](NC(=O)COc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819245 562997174 /nfs/dbraw/zinc/99/71/74/562997174.db2.gz BFPUIOQNJUXNHM-WATLYSKOSA-N 0 0 470.522 1.925 1 0 JDAFRN OC[C@H]1O[C@@H](n2cnc3c2nc(NCC2CCCCC2)nc3NC[C@@H]2CCCO2)[C@H](O)[C@@H]1O ZINC000013834826 563001125 /nfs/dbraw/zinc/00/11/25/563001125.db2.gz UWVVIPGNQPKTNA-UQEZQTQMSA-N 0 0 462.551 1.021 1 0 JDAFRN O=C(C1CCN(c2ncccn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000013835779 563001453 /nfs/dbraw/zinc/00/14/53/563001453.db2.gz BDWWAACTRPHNRH-UHFFFAOYSA-N 0 0 494.415 1.989 1 0 JDAFRN Nc1cccc(-c2ccc(C(=O)CNC(=O)CCn3c(=O)[nH]c(=O)c4c3CCSC4)cc2)c1 ZINC000013860423 563002071 /nfs/dbraw/zinc/00/20/71/563002071.db2.gz POIOVHOBWCSGOH-UHFFFAOYSA-N 0 0 464.547 1.964 1 0 JDAFRN O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)c1ccc(-c2cccnn2)cc1 ZINC000013860421 563002080 /nfs/dbraw/zinc/00/20/80/563002080.db2.gz TVVFADUSZWDUMT-UHFFFAOYSA-N 0 0 451.508 1.172 1 0 JDAFRN O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)c1ccc(OC(=O)c2ccccc2)cc1 ZINC000013860417 563002099 /nfs/dbraw/zinc/00/20/99/563002099.db2.gz YOLUAAAQXFDLAC-UHFFFAOYSA-N 0 0 493.541 1.934 1 0 JDAFRN CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(C(N)=[NH2+])cc2)C1=O)[C@H](CC(=O)[O-])c1ccccc1 ZINC000013862527 563002879 /nfs/dbraw/zinc/00/28/79/563002879.db2.gz JJRXRYQFMPKDBH-HXOBKFHXSA-N 0 0 451.483 1.412 1 0 JDAFRN CCN1C(=O)N(CC(=O)N[C@H](CC(=O)[O-])c2ccccc2)C(=O)[C@@]1(C)c1ccc(C(N)=[NH2+])cc1 ZINC000013862525 563002894 /nfs/dbraw/zinc/00/28/94/563002894.db2.gz ZOGXUAUDJURMAM-HOYKHHGWSA-N 0 0 465.510 1.802 1 0 JDAFRN CNC(=O)C(F)(F)C(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O ZINC000013862595 563002957 /nfs/dbraw/zinc/00/29/57/563002957.db2.gz LPYMJMNMSVGMAZ-LJQANCHMSA-N 0 0 497.502 1.479 1 0 JDAFRN C[C@@H](C(=O)N1CCOCC1)N1CC[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950172 563007173 /nfs/dbraw/zinc/00/71/73/563007173.db2.gz ICLOZQFWTRAYPX-IFXJQAMLSA-N 0 0 465.959 1.620 1 0 JDAFRN C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3sc(Cl)cc3s2)C1=O ZINC000014965166 563009060 /nfs/dbraw/zinc/00/90/60/563009060.db2.gz ULFIHLYNTSPKQF-QWRGUYRKSA-N 0 0 478.017 1.743 1 0 JDAFRN C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3cc(Cl)cnc3s2)C1=O ZINC000014965178 563009102 /nfs/dbraw/zinc/00/91/02/563009102.db2.gz KBXRTVCEMYXBCG-FZMZJTMJSA-N 0 0 472.976 1.076 1 0 JDAFRN C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C ZINC000015924591 563011769 /nfs/dbraw/zinc/01/17/69/563011769.db2.gz YIPDKOUJLMUBPO-ZDUSSCGKSA-N 0 0 451.524 1.563 3 0 JDAFRN CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)NC1CCCCC1 ZINC000015937257 563012271 /nfs/dbraw/zinc/01/22/71/563012271.db2.gz DTUSWOAFWWNSST-JAZQRGJZSA-N 0 0 469.623 1.849 3 0 JDAFRN CC(C)(C)OC(=O)N1CCN(C(=O)c2nc[nH]c2C(=O)NCC(=O)OCc2ccccc2)CC1 ZINC000015937099 563012302 /nfs/dbraw/zinc/01/23/02/563012302.db2.gz TVHNCFZODYWPCZ-UHFFFAOYSA-N 0 0 471.514 1.576 3 0 JDAFRN O=C(COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCCC1 ZINC000015981295 563012842 /nfs/dbraw/zinc/01/28/42/563012842.db2.gz BVEUTZLWBKHCLT-FUHWJXTLSA-N 0 0 458.964 1.846 3 0 JDAFRN C/C(=C\S(=O)(=O)N[C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)c1ccc(Cl)s1 ZINC000016052246 563012974 /nfs/dbraw/zinc/01/29/74/563012974.db2.gz YMJHMJLNQLVUAV-GHYUOPHCSA-N 0 0 461.993 1.530 1 0 in-vivo JDAFRN CCN(C(=O)COC(=O)CSc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000016684562 563013125 /nfs/dbraw/zinc/01/31/25/563013125.db2.gz MDCLIMMXPWJZEV-UHFFFAOYSA-N 0 0 468.535 1.856 3 0 JDAFRN CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(N1CC1(C)C)N1CC1(C)C ZINC000017022782 563013349 /nfs/dbraw/zinc/01/33/49/563013349.db2.gz CAXYSRNCTODWEN-PKLMOPSJSA-N 0 0 470.463 1.377 1 0 JDAFRN CN(C(=O)[C@H](Cc1ccc([C@@H](N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CC1 ZINC000019172651 563014706 /nfs/dbraw/zinc/01/47/06/563014706.db2.gz ZZKGLFBXUGAYQY-GOTSBHOMSA-N 0 0 467.595 1.771 1 0 JDAFRN CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000020284975 563015962 /nfs/dbraw/zinc/01/59/62/563015962.db2.gz BQOHUIAAHZVAPQ-QFIPXVFZSA-N 0 0 486.594 1.779 3 0 JDAFRN CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1 ZINC000022938344 563019239 /nfs/dbraw/zinc/01/92/39/563019239.db2.gz DMEMDJCFIUUGIZ-UHFFFAOYSA-N 0 0 453.547 1.607 1 0 JDAFRN CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2cc(Cl)ccc2S(=O)(=O)N1CC ZINC000025986737 563021041 /nfs/dbraw/zinc/02/10/41/563021041.db2.gz OFZUFEGVGGUHAB-RBUKOAKNSA-N 0 0 491.997 1.708 1 0 JDAFRN CCOC(=O)C1=NO[C@]2(C(=O)CO)[C@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C ZINC000025993274 563021128 /nfs/dbraw/zinc/02/11/28/563021128.db2.gz YNGNRWZAHNJPGG-WGVYXPCUSA-N 0 0 457.523 1.741 1 0 JDAFRN CC(C)[C@H](C(=O)OCc1ccccc1)N1C(=O)[C@@H](NC(=O)COc2ccccc2)C[S@]1=O ZINC000026247245 563024307 /nfs/dbraw/zinc/02/43/07/563024307.db2.gz MBYLPWNMXZTXPF-NIYAFJFFSA-N 0 0 458.536 1.824 1 0 JDAFRN CC(=O)N(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 ZINC000026253246 563024529 /nfs/dbraw/zinc/02/45/29/563024529.db2.gz FSIOPUXWPKHEJC-UHFFFAOYSA-N 0 0 469.585 1.900 1 0 JDAFRN COc1ccc2c(c1)[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)NCCO)CC2=O ZINC000026259961 563024685 /nfs/dbraw/zinc/02/46/85/563024685.db2.gz ILVMBNMKNYSJNW-WTOYTKOKSA-N 0 0 489.613 1.926 1 0 JDAFRN NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(C(=O)c2ccc3ncccc3c2)CC1 ZINC000026289078 563025625 /nfs/dbraw/zinc/02/56/25/563025625.db2.gz SKZMTGWZRZJFNG-QFIPXVFZSA-N 0 0 458.518 1.869 1 0 JDAFRN O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc3c(c2)CCCC3)CC1 ZINC000026288936 563025632 /nfs/dbraw/zinc/02/56/32/563025632.db2.gz FOWVYJFBFCQHBL-VWNXMTODSA-N 0 0 496.608 1.673 1 0 JDAFRN CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](OC(=O)Cc3ccccc3)[C@H]2S1(=O)=O ZINC000026390708 563027187 /nfs/dbraw/zinc/02/71/87/563027187.db2.gz FTWJPIZYCRBKSB-IRFCIJBXSA-N 0 0 457.504 1.628 1 0 JDAFRN Cc1nnc(SC[C@@H]2C[C@H](SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[NH2+]2)s1 ZINC000026466855 563027831 /nfs/dbraw/zinc/02/78/31/563027831.db2.gz BYUUQIPOXJCUOJ-PFWIPMOTSA-N 0 0 456.615 1.556 1 0 JDAFRN CCCCCC(=O)N[C@@H](CNC(=O)c1ccc2c(c1)C(=O)N(CCC1CC[NH2+]CC1)C2)C(=O)[O-] ZINC000026502057 563029171 /nfs/dbraw/zinc/02/91/71/563029171.db2.gz LSUARKLZJJZSPC-NRFANRHFSA-N 0 0 472.586 1.912 1 0 JDAFRN CC(=O)SCCOP(=O)(OCCSC(C)=O)OC[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)O1 ZINC000026570065 563029918 /nfs/dbraw/zinc/02/99/18/563029918.db2.gz PIVYDOWNVLGEEG-HOCLYGCPSA-N 0 0 496.500 1.932 1 0 JDAFRN CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(=O)NCc3ccccc3)CS(=O)(=O)[C@H]12 ZINC000026572404 563030132 /nfs/dbraw/zinc/03/01/32/563030132.db2.gz LIYZHQYEQQQJBD-FUHWJXTLSA-N 0 0 466.512 1.120 1 0 JDAFRN CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1CCCC[N@H+](C)CCCCCNC1=O)P(=O)([O-])[O-] ZINC000026575926 563030497 /nfs/dbraw/zinc/03/04/97/563030497.db2.gz MRSFIXXIBYAAQD-CEXWTWQISA-N 0 0 462.572 1.792 1 0 JDAFRN COC(=O)[C@H](CCS(C)(=O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000026576262 563030587 /nfs/dbraw/zinc/03/05/87/563030587.db2.gz BOLHVRLQFPOVLP-VQTJNVASSA-N 0 0 476.551 1.617 1 0 JDAFRN OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3NN2CCC[C@H](Sc3ccccc3)C2)[C@H](O)[C@@H]1O ZINC000026650350 563032094 /nfs/dbraw/zinc/03/20/94/563032094.db2.gz ZSCYGLKOOQLWEJ-SWQDORGXSA-N 0 0 492.989 1.675 1 0 JDAFRN CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCc1c[nH]cn1 ZINC000026656089 563032416 /nfs/dbraw/zinc/03/24/16/563032416.db2.gz CWQIVKZLBLXURD-QKNQBKEWSA-N 0 0 458.625 1.239 1 0 JDAFRN O=C([O-])C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC3=[NH+]CCCN3)c2)C1)c1cccnc1 ZINC000026733233 563034328 /nfs/dbraw/zinc/03/43/28/563034328.db2.gz IJIQSYZFWKZVHL-VQIMIIECSA-N 0 0 450.499 1.528 1 0 JDAFRN COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(OC)cc1 ZINC000026840119 563036739 /nfs/dbraw/zinc/03/67/39/563036739.db2.gz ZXSVYVWRZXSVLR-RCXVONRTSA-N 0 0 495.425 1.662 1 0 JDAFRN O=C(NCc1ccc2[nH]cnc2c1)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21 ZINC000026941148 563037774 /nfs/dbraw/zinc/03/77/74/563037774.db2.gz BUCOXBORVNFJBA-RXVVDRJESA-N 0 0 467.551 1.384 1 0 JDAFRN Cn1c2ccccc2nc1N1CCN(C[C@H](O)COc2ccc(NS(C)(=O)=O)cc2)CC1 ZINC000026969273 563038303 /nfs/dbraw/zinc/03/83/03/563038303.db2.gz FOAOJGFEJYYQFU-SFHVURJKSA-N 0 0 459.572 1.507 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2)c(=O)n1CC(=O)NC[C@H]1CCc2n[nH]cc2C1 ZINC000026973929 563038474 /nfs/dbraw/zinc/03/84/74/563038474.db2.gz WCLFVBTXDMPARP-KRWDZBQOSA-N 0 0 487.557 1.882 1 0 JDAFRN O=C1c2ccccc2C(=O)N1C[C@H]1O[C@H](n2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O ZINC000027101107 563039965 /nfs/dbraw/zinc/03/99/65/563039965.db2.gz VZPGUNKVSCCSRC-ILDDTBCLSA-N 0 0 486.488 1.354 1 0 JDAFRN CC(C)CCNC(=O)CNC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C ZINC000027213671 563042216 /nfs/dbraw/zinc/04/22/16/563042216.db2.gz TZZAKFIUSWUKPG-NMMYMHLASA-N 0 0 484.682 1.734 1 0 JDAFRN O=C([O-])[C@H](CNC(=O)C1=NOC2(C1)CCC(CNc1[nH]cc[nH+]1)CC2)S(=O)(=O)c1ccccc1 ZINC000027300310 563042357 /nfs/dbraw/zinc/04/23/57/563042357.db2.gz FXDNOSCPUWVWCC-TUAABQIMSA-N 0 0 489.554 1.570 1 0 JDAFRN Cc1cc(OC[C@H]2CN(c3cc(F)c(C4=CCN(C(=O)[C@@H](O)CO)CC4)c(F)c3)C(=O)O2)on1 ZINC000027421975 563043741 /nfs/dbraw/zinc/04/37/41/563043741.db2.gz NOJKVWKAKLSWID-QAPCUYQASA-N 0 0 479.436 1.634 1 0 JDAFRN O=C(C(CO)CO)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 ZINC000027421210 563043761 /nfs/dbraw/zinc/04/37/61/563043761.db2.gz YKSBOHBCHWGLCS-MRXNPFEDSA-N 0 0 479.436 1.574 1 0 JDAFRN Nc1nc(C[C@@H]2O[C@H](COC/C=C/c3ccccc3)[C@@H](O)[C@H]2O)nc(NC2Cc3ccccc3C2)n1 ZINC000027439674 563044352 /nfs/dbraw/zinc/04/43/52/563044352.db2.gz PZKFAWQGFRZKKJ-OKVBKPCYSA-N 0 0 489.576 1.795 1 0 JDAFRN O=C(C1CCN(c2ccnnc2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000027553129 563046183 /nfs/dbraw/zinc/04/61/83/563046183.db2.gz MWAYZXVUAMPOAF-UHFFFAOYSA-N 0 0 494.415 1.989 1 0 JDAFRN CCN(CC)C(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CCCOc1ccc(C(N)=[NH2+])cc1)C(C)C ZINC000027626110 563047416 /nfs/dbraw/zinc/04/74/16/563047416.db2.gz ZHVFSECFTQIAOY-RXVVDRJESA-N 0 0 491.589 1.098 1 0 JDAFRN COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5cc(C(C)=O)ccc5O4)CC3)nc(N)c2cc1OC ZINC000027653069 563048851 /nfs/dbraw/zinc/04/88/51/563048851.db2.gz VDOZZXUKZXUDJH-QFIPXVFZSA-N 0 0 493.520 1.920 1 0 JDAFRN CCC(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3OC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC ZINC000027717741 563050099 /nfs/dbraw/zinc/05/00/99/563050099.db2.gz JXEKWEOMARQXCB-FJWTZYOLSA-N 0 0 450.448 1.329 1 0 JDAFRN CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)CNC(=O)CC(C)C ZINC000027996918 563054230 /nfs/dbraw/zinc/05/42/30/563054230.db2.gz IHHVMDSNNWEVBU-OTWHNJEPSA-N 0 0 456.628 1.098 1 0 JDAFRN C[S@@](=O)CCC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 ZINC000028016341 563055072 /nfs/dbraw/zinc/05/50/72/563055072.db2.gz UMFQHYQPHJENQW-PMERELPUSA-N 0 0 468.645 1.688 1 0 JDAFRN NC(=[NH2+])NCCCCCC1=NO[C@@H](CC(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])C1 ZINC000028017603 563055155 /nfs/dbraw/zinc/05/51/55/563055155.db2.gz RXEGRNQSDMQFNX-MSOLQXFVSA-N 0 0 476.534 1.061 1 0 JDAFRN CCCCn1c2ncn(S(=O)(=O)c3ccc(OC)c(OC)c3)c2c(=O)n(CC2CC2)c1=O ZINC000028234153 563058389 /nfs/dbraw/zinc/05/83/89/563058389.db2.gz SAZZNAMCOVXBJT-UHFFFAOYSA-N 0 0 462.528 1.824 1 0 JDAFRN CC(C)OP(=O)(N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-])OC(C)C ZINC000028257811 563059353 /nfs/dbraw/zinc/05/93/53/563059353.db2.gz ATAGEZTYYUWRSG-WMZOPIPTSA-N 0 0 497.489 1.971 1 0 JDAFRN CCCn1cnc2c1nc(-c1cc(S(=O)(=O)N3CCN(C)CC3)ccc1OCC)[nH]c2=O ZINC000028341211 563060464 /nfs/dbraw/zinc/06/04/64/563060464.db2.gz GTUICDWLBSULGR-UHFFFAOYSA-N 0 0 460.560 1.531 1 0 JDAFRN CCOc1ccc(CCC(=O)c2c(Cl)cccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000028364328 563061973 /nfs/dbraw/zinc/06/19/73/563061973.db2.gz BJEOSUUCUHNCLB-DODNOZFWSA-N 0 0 466.914 1.733 1 0 JDAFRN COC(=O)c1cc(OCC(=O)N[C@H](C(=O)NCc2cccc(OC)c2)C(C)C)cc(C(=O)OC)n1 ZINC000028373094 563062480 /nfs/dbraw/zinc/06/24/80/563062480.db2.gz AJNPOLAMOTXDAC-NRFANRHFSA-N 0 0 487.509 1.499 1 0 JDAFRN O=C(CCc1ccc2c(c1)OCCO2)c1c(Cl)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000028390309 563063475 /nfs/dbraw/zinc/06/34/75/563063475.db2.gz RTCQWPDTJIXOFG-DODNOZFWSA-N 0 0 480.897 1.105 1 0 JDAFRN CN(CC(=O)NCCc1ccccc1)C(=O)CNC(=O)c1cccc(I)c1 ZINC000028521996 563066521 /nfs/dbraw/zinc/06/65/21/563066521.db2.gz HQYNYXNKPHGXGK-UHFFFAOYSA-N 0 0 479.318 1.838 1 0 JDAFRN Cc1nc(N)sc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O ZINC000028563644 563069056 /nfs/dbraw/zinc/06/90/56/563069056.db2.gz ZRXFZCQSBYSHSY-UHFFFAOYSA-N 0 0 461.569 1.762 1 0 JDAFRN O=C(NCCCN1CCOCC1)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1Cl)c2=O ZINC000028642229 563072857 /nfs/dbraw/zinc/07/28/57/563072857.db2.gz BGBLTPUTRWUUHC-UHFFFAOYSA-N 0 0 456.930 1.844 1 0 JDAFRN CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O ZINC000028643678 563073090 /nfs/dbraw/zinc/07/30/90/563073090.db2.gz XWQBVLITARLWBM-DNCCFGNJSA-N 0 0 494.633 1.748 1 0 JDAFRN C=C=CCOC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(OCC=C=C)c(O)c2)[C@@H](O)[C@@H](O)C1 ZINC000028705318 563075361 /nfs/dbraw/zinc/07/53/61/563075361.db2.gz HZWFMGWEXDQUIP-HNSULROWSA-N 0 0 458.463 1.168 1 0 JDAFRN Cc1cc(COc2ccc(S(=O)(=O)NC[C@]3(C)NC(=O)NC3=O)cc2)c2ccccc2n1 ZINC000028708246 563075815 /nfs/dbraw/zinc/07/58/15/563075815.db2.gz FABNMTMBXQFDAV-QFIPXVFZSA-N 0 0 454.508 1.999 1 0 JDAFRN C[C@@]1(O)[C@H](O)[C@@H](CO[P@]2(=O)OCC[C@H](c3ccccn3)O2)O[C@H]1n1cnc2c1ncnc2N ZINC000028710243 563076087 /nfs/dbraw/zinc/07/60/87/563076087.db2.gz DEVANMCANXSCBS-QCKZMBSUSA-N 0 0 478.402 1.116 1 0 JDAFRN Cc1cncc([C@@H]2CCO[P@](=O)(OC[C@H]3O[C@@H](n4cnc5c4ncnc5N)[C@](C)(O)[C@@H]3O)O2)c1 ZINC000028710260 563076092 /nfs/dbraw/zinc/07/60/92/563076092.db2.gz FYTFKQYWUIUZAJ-SGTYRERRSA-N 0 0 492.429 1.424 1 0 JDAFRN C[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@H](c3ccccn3)O2)O[C@H]1n1cnc2c1ncnc2N ZINC000028710242 563076115 /nfs/dbraw/zinc/07/61/15/563076115.db2.gz DEVANMCANXSCBS-NLNRPMCMSA-N 0 0 478.402 1.116 1 0 JDAFRN O=S(=O)(/C=C/CCc1ccccc1)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1SC1CCCCC1 ZINC000028826564 563082518 /nfs/dbraw/zinc/08/25/18/563082518.db2.gz RVHXJNMKPZMFIE-QPHOAESRSA-N 0 0 471.641 1.926 1 0 JDAFRN CCCCCC[C@@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000028875915 563084366 /nfs/dbraw/zinc/08/43/66/563084366.db2.gz PROGFIIVHZJZAO-HOJAQTOUSA-N 0 0 473.574 1.328 1 0 JDAFRN CCOC(=O)/C=C(/C)COc1ccc(C[C@H]2CCCC[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000028878180 563084531 /nfs/dbraw/zinc/08/45/31/563084531.db2.gz VZWRRTUUTOTJSI-AMERPUAFSA-N 0 0 494.581 1.493 1 0 JDAFRN CNS(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccc([C@H](C)NS(C)(=O)=O)cc1 ZINC000028898304 563085883 /nfs/dbraw/zinc/08/58/83/563085883.db2.gz HTFSKZZOGPPCRP-NSHDSACASA-N 0 0 466.990 1.691 1 0 JDAFRN COC(=O)[C@@H]1C[C@H](NS(C)(=O)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000029054274 563093354 /nfs/dbraw/zinc/09/33/54/563093354.db2.gz DDOCDJRIRVMPMK-VOVNARLJSA-N 0 0 467.540 1.986 1 0 JDAFRN Cn1c2cc(-c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c(=O)n(C)c1=O ZINC000029059073 563093835 /nfs/dbraw/zinc/09/38/35/563093835.db2.gz QSNFHZZBWASQIR-UHFFFAOYSA-N 0 0 487.560 1.956 1 0 JDAFRN COC(=O)[C@@H]1CSCc2c(O)cc(O)cc2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000029326885 563100403 /nfs/dbraw/zinc/10/04/03/563100403.db2.gz YKTIETWISYOQPR-KGLIPLIRSA-N 0 0 470.500 1.053 1 0 JDAFRN COC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)[C@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000029332363 563100558 /nfs/dbraw/zinc/10/05/58/563100558.db2.gz NVYMEDQKBQMAKF-QGZVFWFLSA-N 0 0 479.497 1.355 1 0 JDAFRN Nc1nc(N)c2c(ccc(CNc3ccc(C(=O)N[C@H](CCC[NH3+])C(=O)[O-])cc3)c2Cl)n1 ZINC000029337132 563100836 /nfs/dbraw/zinc/10/08/36/563100836.db2.gz RNMQMBNCCZQTPR-OAHLLOKOSA-N 0 0 457.922 1.982 1 0 JDAFRN CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O ZINC000029390641 563101700 /nfs/dbraw/zinc/10/17/00/563101700.db2.gz DODGZAGEHKLLKW-LOCCHRAXSA-N 0 0 481.480 1.749 1 0 JDAFRN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@H](CC(=O)OCCO)c2cc3ccccc3nc2-1 ZINC000029395816 563102166 /nfs/dbraw/zinc/10/21/66/563102166.db2.gz ZLEFWBOEZVHNKB-KOSHJBKYSA-N 0 0 450.447 1.546 1 0 JDAFRN C[C@@H](n1cnc2cc(-n3cncn3)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000029555458 563106672 /nfs/dbraw/zinc/10/66/72/563106672.db2.gz NAHXGCWBLIBJDW-JLCFBVMHSA-N 0 0 464.436 1.996 1 0 JDAFRN CCCC(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC ZINC000034173055 563112338 /nfs/dbraw/zinc/11/23/38/563112338.db2.gz ABSMYRQJATYHGU-JZOCTASASA-N 0 0 453.492 1.490 1 0 JDAFRN CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nn12 ZINC000034799718 563115166 /nfs/dbraw/zinc/11/51/66/563115166.db2.gz AIVNVMRJLJHFCU-UHFFFAOYSA-N 0 0 474.587 1.680 1 0 JDAFRN NS(=O)(=O)c1ccc(CNC(=O)C[C@H]2CCCCN2c2ccnc(-n3ccnc3)n2)cc1 ZINC000035271630 563119704 /nfs/dbraw/zinc/11/97/04/563119704.db2.gz CUDRHVGHBDLDQI-QGZVFWFLSA-N 0 0 455.544 1.375 1 0 JDAFRN CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1 ZINC000035850795 563120849 /nfs/dbraw/zinc/12/08/49/563120849.db2.gz UVJBPMCZKOGSIP-UHFFFAOYSA-N 0 0 489.623 1.978 1 0 JDAFRN CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c4ccccc4n(-c4ncccn4)c3=O)cc1C2 ZINC000036178025 563123432 /nfs/dbraw/zinc/12/34/32/563123432.db2.gz QXRGCQJNHIRGLS-RUZDIDTESA-N 0 0 483.488 1.240 1 0 JDAFRN CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c4ccccc4n(-c4cnccn4)c3=O)cc1C2 ZINC000036178028 563123442 /nfs/dbraw/zinc/12/34/42/563123442.db2.gz MLLMYNNPSHKYQO-RUZDIDTESA-N 0 0 483.488 1.240 1 0 JDAFRN CCOC(=O)[C@H]1[C@H](C(=O)OCC)N1C(=O)[C@H]1CCN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C ZINC000036178691 563123518 /nfs/dbraw/zinc/12/35/18/563123518.db2.gz ZNQURKKEBQOAMK-YLFCFFPRSA-N 0 0 483.562 1.232 1 0 JDAFRN O=C(Cc1ccccc1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3NC2CCCC2)O[C@H]1CO ZINC000036273293 563125149 /nfs/dbraw/zinc/12/51/49/563125149.db2.gz USKJPBZZRGELLH-VSCJKUSUSA-N 0 0 452.515 1.159 1 0 JDAFRN Cc1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4NC3CCCC3)O[C@H]2CO)cc1 ZINC000036273287 563125176 /nfs/dbraw/zinc/12/51/76/563125176.db2.gz LDARQNUFKQRDEU-MOKWFATOSA-N 0 0 452.515 1.538 1 0 JDAFRN [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N/C1=C/CCC[C@@H](C(=O)[O-])NC(=O)C2(CCCC2)CCNC1=O ZINC000036311079 563125689 /nfs/dbraw/zinc/12/56/89/563125689.db2.gz JHCGDWGOFAFCAS-GVMVEIQHSA-N 0 0 486.569 1.082 1 0 JDAFRN O=S(=O)(NCC1CN(S(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2 ZINC000036380425 563127619 /nfs/dbraw/zinc/12/76/19/563127619.db2.gz DPFIYYDYFQJIPD-UHFFFAOYSA-N 0 0 460.480 1.335 3 0 JDAFRN COc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c(F)c1 ZINC000036382553 563128130 /nfs/dbraw/zinc/12/81/30/563128130.db2.gz RHIFYDMZVQLZNS-UHFFFAOYSA-N 0 0 489.522 1.627 1 0 JDAFRN COc1cc(F)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(N)cc3)CC2)c(F)c1 ZINC000036382550 563128140 /nfs/dbraw/zinc/12/81/40/563128140.db2.gz FWWLVEFNZYKUSG-UHFFFAOYSA-N 0 0 461.512 1.641 1 0 JDAFRN COc1cc(F)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3cccc(N)c3)CC2)c(F)c1 ZINC000036382549 563128142 /nfs/dbraw/zinc/12/81/42/563128142.db2.gz TVDSPLVXSCQWCV-UHFFFAOYSA-N 0 0 461.512 1.641 3 0 JDAFRN CCNc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 ZINC000036382865 563128232 /nfs/dbraw/zinc/12/82/32/563128232.db2.gz VSFHZFJVQCWWKV-UHFFFAOYSA-N 0 0 467.569 1.585 1 0 JDAFRN CC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)NC[C@H](N)C(=O)c1ccccc1 ZINC000036382791 563128237 /nfs/dbraw/zinc/12/82/37/563128237.db2.gz UJNYJCNZOKPMGG-ROUUACIJSA-N 0 0 479.318 1.665 1 0 JDAFRN COCCNC(=O)c1onc(CS(=O)(=O)c2cc(C)cc(C)c2)c1C(=O)NCCOC ZINC000036384187 563128420 /nfs/dbraw/zinc/12/84/20/563128420.db2.gz PJOSJBXGZZEUCL-UHFFFAOYSA-N 0 0 453.517 1.018 3 0 JDAFRN O=S(=O)(N[C@@H]1CCN(S(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2 ZINC000036388038 563129351 /nfs/dbraw/zinc/12/93/51/563129351.db2.gz UUVMQFDPZIBODP-GFCCVEGCSA-N 0 0 460.480 1.478 3 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(F)cc1 ZINC000038155819 563132695 /nfs/dbraw/zinc/13/26/95/563132695.db2.gz ZMWNPICDYZAPGB-HNNBLBDISA-N 0 0 483.389 1.793 1 0 JDAFRN CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)c3)cc2)CC1 ZINC000038452474 563134560 /nfs/dbraw/zinc/13/45/60/563134560.db2.gz RWCPKLCPUPSNNO-UHFFFAOYSA-N 0 0 452.540 1.914 1 0 JDAFRN COc1cccc(NC(=O)c2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cnc2N)c1 ZINC000038913604 563135773 /nfs/dbraw/zinc/13/57/73/563135773.db2.gz RPHDYDSFZKPPPT-UHFFFAOYSA-N 0 0 482.566 1.923 1 0 JDAFRN Cc1cn([C@@H]2C[C@H](O)[C@H](CNC(=O)COc3ccc(OCc4ccccc4)cc3)O2)c(=O)[nH]c1=O ZINC000040368691 563137015 /nfs/dbraw/zinc/13/70/15/563137015.db2.gz IVTLUFYIBSTTOG-FUDKSRODSA-N 0 0 481.505 1.268 1 0 JDAFRN CC[C@@]1(OC(=O)Cn2cncn2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 ZINC000040391248 563137755 /nfs/dbraw/zinc/13/77/55/563137755.db2.gz JUVJHIHRBNUIEH-DEOSSOPVSA-N 0 0 457.446 1.922 1 0 JDAFRN O=C(Cn1c2ccccc2n(-c2ccccn2)c1=O)Nc1ccc2c(c1)C[C@@]1(CC(=O)NC1=O)C2 ZINC000040392414 563137974 /nfs/dbraw/zinc/13/79/74/563137974.db2.gz UHCWYPKKIDOAEC-AREMUKBSSA-N 0 0 467.485 1.957 1 0 JDAFRN O=C1c2ccccc2C(=O)N1[C@@H]1CCC(=O)N(CSC(=S)[N-]CC[NH+]2CCCCC2)C1=O ZINC000040393630 563138537 /nfs/dbraw/zinc/13/85/37/563138537.db2.gz ZKWXGZQPYQLBIS-QGZVFWFLSA-N 0 0 474.608 1.851 1 0 JDAFRN CSCC[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000040402966 563139661 /nfs/dbraw/zinc/13/96/61/563139661.db2.gz LPZILHVBOKGNON-HKBOAZHASA-N 0 0 472.611 1.789 1 0 JDAFRN NC(=[NH2+])NCCCCNC(=O)Oc1cc(Br)c([O-])c(Br)c1CC(N)=O ZINC000040422990 563142172 /nfs/dbraw/zinc/14/21/72/563142172.db2.gz AAAZGBHLLCPNHK-UHFFFAOYSA-N 0 0 481.145 1.297 1 0 JDAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)OC(C)(C)C)S3(=O)=O)c(F)c2)C(=O)O1 ZINC000040424154 563142623 /nfs/dbraw/zinc/14/26/23/563142623.db2.gz KZQJFXWFKHJDBQ-AWEZNQCLSA-N 0 0 472.495 1.589 1 0 JDAFRN Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](O)O2)c(OCc2ccc(I)cc2)n1 ZINC000040461515 563143977 /nfs/dbraw/zinc/14/39/77/563143977.db2.gz GPEXEODESVIUJO-JRPNMDOOSA-N 0 0 469.239 1.190 1 0 JDAFRN Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@H](O)O2)c(OCc2ccc(I)cc2)n1 ZINC000040461513 563143984 /nfs/dbraw/zinc/14/39/84/563143984.db2.gz GPEXEODESVIUJO-ZIBATOQPSA-N 0 0 469.239 1.190 1 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C[C@H](n2nnc3c2ncnc3N)CO1)Oc1ccccc1 ZINC000040480124 563144497 /nfs/dbraw/zinc/14/44/97/563144497.db2.gz PIXYRXCEJLPZNJ-CDBWTSAKSA-N 0 0 477.418 1.488 1 0 JDAFRN COc1nsc(OCCOCCOCCOCCOc2nsnc2[C@@H]2C=CCCN2C)n1 ZINC000040575649 563146364 /nfs/dbraw/zinc/14/63/64/563146364.db2.gz PUNXWODWMDLZDP-HNNXBMFYSA-N 0 0 487.604 1.839 1 0 JDAFRN Nc1ccn([C@@H]2O[C@H](CO[P@]3(=O)OCC[C@H](c4ccc(Cl)cc4)O3)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000040576434 563146491 /nfs/dbraw/zinc/14/64/91/563146491.db2.gz KSSHBRBETYKACA-AAJGRZDWSA-N 0 0 473.806 1.401 1 0 JDAFRN CC1(C)O[C@@H]2[C@@H](Cn3cc(COc4cccc5ccccc54)nn3)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1 ZINC000040919205 563156630 /nfs/dbraw/zinc/15/66/30/563156630.db2.gz GXOCQUDJKFHOJM-JMJGKCIBSA-N 0 0 491.504 1.978 1 0 JDAFRN CC(C)CCN1C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@H]2CCCN21 ZINC000040975788 563162004 /nfs/dbraw/zinc/16/20/04/563162004.db2.gz WVYWJPVQLJUDGR-OAHLLOKOSA-N 0 0 497.599 1.651 1 0 JDAFRN CC(C)OC(=O)[C@H](C)N[P@@](=O)(OCCOCn1cnc2c1nc(N)[nH]c2=O)Oc1ccccc1 ZINC000042989794 563163900 /nfs/dbraw/zinc/16/39/00/563163900.db2.gz WHKGMFHCWIYDDP-NOSOEOKASA-N 0 0 494.445 1.809 1 0 JDAFRN Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)C(F)(F)F)CC4)c(F)c3)C(=O)O2)nn1 ZINC000043014604 563164398 /nfs/dbraw/zinc/16/43/98/563164398.db2.gz VKAIHJMGPUDQBF-AWEZNQCLSA-N 0 0 456.400 1.962 1 0 JDAFRN CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(=O)c2c(O)cc(OC)c(C)c2[nH]1 ZINC000043020812 563164988 /nfs/dbraw/zinc/16/49/88/563164988.db2.gz BWQMOHQRTWHXOT-UHFFFAOYSA-N 0 0 488.566 1.948 1 0 JDAFRN CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2cc(OC)cc(OC)c2c(=O)[nH]1 ZINC000043023739 563165220 /nfs/dbraw/zinc/16/52/20/563165220.db2.gz RDBYCBIMPPGFHM-UHFFFAOYSA-N 0 0 488.566 1.942 1 0 JDAFRN COc1ccccc1NC(=O)c1nc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cnc1N ZINC000043053299 563165465 /nfs/dbraw/zinc/16/54/65/563165465.db2.gz VUQAIGCULONGGN-UHFFFAOYSA-N 0 0 482.566 1.923 1 0 JDAFRN Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])ccc1OCCC[NH3+] ZINC000045253999 563182219 /nfs/dbraw/zinc/18/22/19/563182219.db2.gz MCOSCXHFRIEKOB-INIZCTEOSA-N 0 0 461.462 1.989 1 0 JDAFRN CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3n[nH]c4ccccc43)C[C@H]2C)cn1 ZINC000045285687 563183861 /nfs/dbraw/zinc/18/38/61/563183861.db2.gz GWUMOYRYGZWMSL-CABCVRRESA-N 0 0 452.515 1.831 1 0 JDAFRN CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2cc3c(cc2c1CN1CCOCC1)OCO3 ZINC000045301240 563185813 /nfs/dbraw/zinc/18/58/13/563185813.db2.gz KQZFVILGIRZUSO-SANMLTNESA-N 0 0 491.500 1.641 1 0 JDAFRN OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(CC(F)(F)F)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000045336333 563190260 /nfs/dbraw/zinc/19/02/60/563190260.db2.gz NUQDEHLJOCKONX-IRHMCKRBSA-N 0 0 454.854 1.402 1 0 JDAFRN C[C@@H](O)[C@H](NC(=O)CN(c1nc(Cl)nc2nc[nH]c21)C1CC1)C(=O)OCc1ccccc1 ZINC000045353938 563192148 /nfs/dbraw/zinc/19/21/48/563192148.db2.gz ULGIXCNZVGQWFF-WBMJQRKESA-N 0 0 458.906 1.584 1 0 JDAFRN O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccnnc1 ZINC000045358030 563192662 /nfs/dbraw/zinc/19/26/62/563192662.db2.gz BWAPBAYGNOERHW-UHFFFAOYSA-N 0 0 463.502 1.646 1 0 JDAFRN CCN(CCN(CC)S(=O)(=O)c1cc(O)ccc1O)S(=O)(=O)c1cc(O)ccc1O ZINC000045358145 563192687 /nfs/dbraw/zinc/19/26/87/563192687.db2.gz AYXXJGWJIZXSQM-UHFFFAOYSA-N 0 0 460.530 1.230 1 0 JDAFRN COCCN(C[C@@H](O)CNC(=O)c1ccc2ccccc2n1)S(=O)(=O)c1c(C)noc1C ZINC000045372115 563193863 /nfs/dbraw/zinc/19/38/63/563193863.db2.gz QEVWCDIMNBXBKR-KRWDZBQOSA-N 0 0 462.528 1.268 1 0 JDAFRN Cc1csc(SC[C@H]2O[C@H](n3cnc4c3ncnc4N[C@H]3CCOC3)[C@H](O)[C@@H]2O)n1 ZINC000049015396 563197289 /nfs/dbraw/zinc/19/72/89/563197289.db2.gz ISFOWVWHQCVCTM-CWFLGGNWSA-N 0 0 450.546 1.204 1 0 JDAFRN CCCOc1ccc(NC(=O)Nc2ncnc3c2ncn3[C@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1 ZINC000049015593 563197339 /nfs/dbraw/zinc/19/73/39/563197339.db2.gz ALQXBWHXWIDDKS-DLRJPAPCSA-N 0 0 485.501 1.014 1 0 JDAFRN OC[C@H]1O[C@H](n2cnc3c2ncnc3NCC2c3ccccc3CCc3ccccc32)[C@H](O)[C@@H]1O ZINC000049016839 563197409 /nfs/dbraw/zinc/19/74/09/563197409.db2.gz QKVJNSCEBMJEIJ-DNRBGDKYSA-N 0 0 473.533 1.780 1 0 JDAFRN O=C1c2ccccc2C(=O)N1C[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O ZINC000049031782 563197954 /nfs/dbraw/zinc/19/79/54/563197954.db2.gz VZPGUNKVSCCSRC-DRCLYLBJSA-N 0 0 486.488 1.354 1 0 JDAFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1 ZINC000049034140 563198349 /nfs/dbraw/zinc/19/83/49/563198349.db2.gz SEIYHWNTYUFGJM-TYOAQRMGSA-N 0 0 463.534 1.708 1 0 JDAFRN Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1 ZINC000049037113 563199087 /nfs/dbraw/zinc/19/90/87/563199087.db2.gz KVEQFIMEHSNUEQ-PXOHRUDZSA-N 0 0 490.520 1.671 1 0 JDAFRN CNC(=O)c1cnn(CCNc2cc[nH]c(=O)c2-c2nc3cc(N4CCOCC4)cc(C)c3[nH]2)c1 ZINC000049071247 563201300 /nfs/dbraw/zinc/20/13/00/563201300.db2.gz XEKYHOSJNAOHAC-UHFFFAOYSA-N 0 0 476.541 1.731 1 0 JDAFRN Nc1nc(N[C@@H](Cc2ccccc2)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049089988 563202059 /nfs/dbraw/zinc/20/20/59/563202059.db2.gz QIIRQHSENRAHLX-GMDRLUGNSA-N 0 0 462.510 1.416 1 0 JDAFRN OCc1ccccc1Sc1ccccc1CNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049111077 563202266 /nfs/dbraw/zinc/20/22/66/563202266.db2.gz MHIZMOVQPBTCQK-QBUJUVIBSA-N 0 0 495.561 1.693 1 0 JDAFRN CCOC(=O)/C=C/COC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1 ZINC000049112501 563202462 /nfs/dbraw/zinc/20/24/62/563202462.db2.gz GUCVHJXCFRZCCW-PISIYBLASA-N 0 0 497.589 1.873 1 0 JDAFRN Cc1ccc(S(=O)(=O)C[C@@H](c2c(N)nc(=O)[nH]c2N)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000049694971 563203183 /nfs/dbraw/zinc/20/31/83/563203183.db2.gz BTAMEIAICUEANF-INIZCTEOSA-N 0 0 462.553 1.384 1 0 JDAFRN CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)CN1CCCC1 ZINC000049761999 563203333 /nfs/dbraw/zinc/20/33/33/563203333.db2.gz PRAAXLFYKWQTHT-LOGPOTQBSA-N 0 0 457.523 1.360 1 0 JDAFRN CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)CCc2ccc3occc3c2)c1O ZINC000049802295 563204049 /nfs/dbraw/zinc/20/40/49/563204049.db2.gz ITNIGORUGNIBTR-HYOIWIKGSA-N 0 0 472.490 1.695 1 0 JDAFRN O=C(CCc1ccc2occc2c1)c1c(O)cc(Cl)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000049807654 563204217 /nfs/dbraw/zinc/20/42/17/563204217.db2.gz YZMIONPORMMVAU-DODNOZFWSA-N 0 0 478.881 1.786 1 0 JDAFRN CCOC(=O)[C@@]1(c2cc(Br)ccc2N)SC[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 ZINC000049808239 563204310 /nfs/dbraw/zinc/20/43/10/563204310.db2.gz HDRPVZOMFDLEAO-SUNYJGFJSA-N 0 0 454.346 1.696 1 0 JDAFRN O=C(NCc1ccccc1)c1cnc2ccc(S(=O)(=O)N[C@@H]3CCCCNC3=O)cc2c1O ZINC000049808159 563204316 /nfs/dbraw/zinc/20/43/16/563204316.db2.gz RRNWQAVBVCSBQT-HXUWFJFHSA-N 0 0 468.535 1.405 1 0 JDAFRN Cc1cccc(N(C)S(=O)(=O)c2ccc3ncc(C(=O)NCCN4CCOCC4)c(O)c3c2)c1 ZINC000049832335 563204416 /nfs/dbraw/zinc/20/44/16/563204416.db2.gz HPBHCRXYZNPBMD-UHFFFAOYSA-N 0 0 484.578 1.724 1 0 JDAFRN CC(=O)O[C@@H]1C[C@H](O)C[C@@]2(O)CC[C@@H]3[C@@H]4[C@@H](C[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]35O)O[C@H](O)[C@]412 ZINC000049877521 563204517 /nfs/dbraw/zinc/20/45/17/563204517.db2.gz IJJFGJIZGZSCBF-LMFPGIEDSA-N 0 0 490.549 1.206 1 0 JDAFRN Cc1ccc(S(=O)(=O)C[C@H](c2c(N)nc(=S)[nH]c2N)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000053119689 563205052 /nfs/dbraw/zinc/20/50/52/563205052.db2.gz JZGVHVLPBHZQSG-MRXNPFEDSA-N 0 0 478.621 1.549 1 0 JDAFRN C[C@]1(c2ccc(C(N)=[NH2+])cc2)NC(=O)N(CC(=O)N[C@H](CC(=O)[O-])C23CC4CC(CC(C4)C2)C3)C1=O ZINC000058655436 563208637 /nfs/dbraw/zinc/20/86/37/563208637.db2.gz LFFLHAXXWGWUHJ-IMZJTPNJSA-N 0 0 495.580 1.914 1 0 JDAFRN Nc1cnc2c(c1)c(=O)n1n2CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 ZINC000059223979 563208940 /nfs/dbraw/zinc/20/89/40/563208940.db2.gz GJWRUQDUAXGZIA-HNNXBMFYSA-N 0 0 497.466 1.196 1 0 JDAFRN O=c1[nH]nc2[nH]c(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc3cccc1c32 ZINC000059278660 563209043 /nfs/dbraw/zinc/20/90/43/563209043.db2.gz YJAGZRRILFTSPP-UHFFFAOYSA-N 0 0 458.931 1.959 1 0 JDAFRN CC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c2ncnc3N2CCOCC2)O1 ZINC000061908952 563210836 /nfs/dbraw/zinc/21/08/36/563210836.db2.gz WMGYQPGWKDIUKO-VQTJNVASSA-N 0 0 452.515 1.626 3 0 JDAFRN COc1cc([C@@H]2[C@@H]3CO[C@]4(O)C(=O)[C@H]2C[C@@H]([C@@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O ZINC000100773806 571818961 /nfs/dbraw/zinc/81/89/61/571818961.db2.gz RYFSLTQGWPBSRH-BEVLLQMRSA-N 0 0 484.457 1.070 1 0 endogenous,in-man JDAFRN CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4cc[nH]n4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O ZINC000101034954 581096503 /nfs/dbraw/zinc/09/65/03/581096503.db2.gz SLUQTAQKAIYNRS-GBXCKJPGSA-N 0 0 464.478 1.966 1 0 JDAFRN CCOCC[C@@]1(Oc2ccc(Oc3ccc(-n4cnnc4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O ZINC000101035012 581096579 /nfs/dbraw/zinc/09/65/79/581096579.db2.gz KSGNBXMXFPLVKJ-XXBNENTESA-N 0 0 465.466 1.157 1 0 JDAFRN CC1(C)CC(=O)C[C@]2(C)[C@@H]1CCC1=C[C@@](C)([C@@H](O)CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@H]12 ZINC000070455235 291452511 /nfs/dbraw/zinc/45/25/11/291452511.db2.gz DIPRMKAQCVMIER-SFEPIQAYSA-N 0 0 482.614 1.312 1 0 biogenic,in-vitro JDAFRN CC(C)c1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)ccc1O ZINC000085510813 291452526 /nfs/dbraw/zinc/45/25/26/291452526.db2.gz TUPDFCQQBXUVJS-PFKOEMKTSA-N 0 0 458.463 1.468 1 0 biogenic,in-vitro JDAFRN C[C@]12C=CC(=O)OC(C)(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@@H]3O[C@]312 ZINC000095912639 291452989 /nfs/dbraw/zinc/45/29/89/291452989.db2.gz LUSHRJRLUBDDTB-PNOYWBEASA-N 0 0 486.517 1.761 1 0 biogenic,in-vitro JDAFRN CCOC(=O)C1=CC(=CCn2ccnc2)c2c(OC)c3c(c(CO)c2O1)O[C@H](C(C)(C)O)C3 ZINC000085594984 291455297 /nfs/dbraw/zinc/45/52/97/291455297.db2.gz FMKPHAZJARPIHH-LQELHHAWSA-O 0 0 457.503 1.801 1 0 biogenic,in-vitro JDAFRN CCOC(=O)CCc1cc2ccoc2c(OC2CCCC2)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000085567370 291455555 /nfs/dbraw/zinc/45/55/55/291455555.db2.gz BZMPORRLDNMIME-KXJGTOPRSA-N 0 0 480.510 1.429 1 0 biogenic,in-vitro JDAFRN CCOC(=O)[C@H]1CCCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)C1 ZINC000004101570 194377663 /nfs/dbraw/zinc/37/76/63/194377663.db2.gz WBLRALFUYNJDMQ-INIZCTEOSA-N 0 0 475.567 1.738 3 0 JDAFRN C[C@H](C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N ZINC000004354835 194388345 /nfs/dbraw/zinc/38/83/45/194388345.db2.gz LFLCSSRWIPCTAM-LLVKDONJSA-N 0 0 459.528 1.643 3 0 JDAFRN COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1 ZINC000004400681 194389133 /nfs/dbraw/zinc/38/91/33/194389133.db2.gz NHWRAJJFSCROSO-IBGZPJMESA-N 0 0 461.540 1.302 3 0 JDAFRN CCN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C)c1ccccc1 ZINC000009961136 195039345 /nfs/dbraw/zinc/03/93/45/195039345.db2.gz JENKKFFHZQBNCP-IBGZPJMESA-N 0 0 470.551 1.443 3 0 JDAFRN C[C@@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C)c1ccccc1 ZINC000009961211 195039361 /nfs/dbraw/zinc/03/93/61/195039361.db2.gz MKGOOJCDIYMMAB-DNVCBOLYSA-N 0 0 470.551 1.268 3 0 JDAFRN C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C)c1ccccc1 ZINC000009961203 195039395 /nfs/dbraw/zinc/03/93/95/195039395.db2.gz MKGOOJCDIYMMAB-BEFAXECRSA-N 0 0 470.551 1.268 3 0 JDAFRN COc1ccc(-c2nnn(CC(=O)N(CCCO)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)cc1 ZINC000006157217 523270248 /nfs/dbraw/zinc/27/02/48/523270248.db2.gz UYBKLFCUSHZKON-HSZRJFAPSA-N 0 0 493.568 1.755 3 0 JDAFRN COc1cccc(CN2CCN(C(=O)Cn3cc(NC(=O)c4ccoc4C)cn3)CC2=O)c1 ZINC000014879171 525943443 /nfs/dbraw/zinc/94/34/43/525943443.db2.gz NUSFRZMJJGBBBS-UHFFFAOYSA-N 0 0 451.483 1.916 1 0 JDAFRN O=C(NCc1ccccn1)c1nnsc1NC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000033435745 526764754 /nfs/dbraw/zinc/76/47/54/526764754.db2.gz RVZHACPBXSHWLE-UONOGXRCSA-N 0 0 451.512 1.676 2 0 JDAFRN CCOC(=O)NCc1ccc(O[C@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000014444019 571706438 /nfs/dbraw/zinc/70/64/38/571706438.db2.gz GTQXJGMYZPFFKR-REOGEMFVSA-N 0 0 467.471 1.851 1 0 endogenous,in-man JDAFRN O=C([O-])C[C@@H](CCc1ccccc1)NC(=O)CN1CCc2ccc(N3CC[NH2+]CC3)cc2C1=O ZINC000000838657 562919248 /nfs/dbraw/zinc/91/92/48/562919248.db2.gz WHUNIXFVNYPJFU-OAQYLSRUSA-N 0 0 464.566 1.687 1 0 JDAFRN NC(=[NH2+])Nc1cccc(-c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)[O-])s2)c1 ZINC000001549903 562921209 /nfs/dbraw/zinc/92/12/09/562921209.db2.gz QEWKBLVMROGVIO-INIZCTEOSA-N 0 0 487.563 1.882 1 0 JDAFRN Cc1ccc(S(=O)(=O)N2CCNCCN(S(=O)(=O)c3ccc(C)cc3)CCNCC2)cc1 ZINC000001857713 562923551 /nfs/dbraw/zinc/92/35/51/562923551.db2.gz OOWITPYJNRDUQG-UHFFFAOYSA-N 0 0 480.656 1.178 1 0 JDAFRN O=C1O[C@@H]([C@@H](O)Cn2cc(F)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000003626398 562927410 /nfs/dbraw/zinc/92/74/10/562927410.db2.gz ATUWPBHVHXDMNH-OALUTQOASA-N 0 0 468.437 1.607 1 0 JDAFRN O=C1O[C@H]([C@@H](O)Cn2ccc(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000003626405 562927416 /nfs/dbraw/zinc/92/74/16/562927416.db2.gz OBFNWLYGXWWMCZ-AZUAARDMSA-N 0 0 450.447 1.468 1 0 JDAFRN NN1C(=O)C[C@]2(C1=O)c1cc(F)ccc1C(=O)N(Cc1ccc(Br)cc1F)C2=O ZINC000003775497 562927736 /nfs/dbraw/zinc/92/77/36/562927736.db2.gz QTMJWZMASWZMSK-IBGZPJMESA-N 0 0 464.222 1.780 1 0 JDAFRN Cc1cc2nnc(C(=O)N[C@@H]3N=C(c4ccccc4)c4cc(N)cc5c4N(CC5)C3=O)c(C)n2n1 ZINC000003827879 562929421 /nfs/dbraw/zinc/92/94/21/562929421.db2.gz ZPEFXFXPZVPLLR-QHCPKHFHSA-N 0 0 466.505 1.820 1 0 JDAFRN CC(C)C(=O)OCOP(=O)(COCCn1cnc2c1ncnc2N)OCOC(=O)C(C)C ZINC000003915160 562929719 /nfs/dbraw/zinc/92/97/19/562929719.db2.gz LJHOKQLTCLKUBG-UHFFFAOYSA-N 0 0 473.423 1.922 1 0 JDAFRN O=C(COC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)N[C@H]1CCCc2ccccc21 ZINC000004166995 562932637 /nfs/dbraw/zinc/93/26/37/562932637.db2.gz XRYCEPGPTQDQPO-IBGZPJMESA-N 0 0 474.535 1.863 3 0 JDAFRN Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccc3c(c2)OCO3)cc1 ZINC000004399848 562933284 /nfs/dbraw/zinc/93/32/84/562933284.db2.gz JDVLRGGOSXLDLI-UHFFFAOYSA-N 0 0 499.545 1.940 3 0 JDAFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)NO)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000005729391 562934655 /nfs/dbraw/zinc/93/46/55/562934655.db2.gz BNZQKIFDNWSUPA-JHQYFNNDSA-N 0 0 458.423 1.802 1 0 JDAFRN COc1ccccc1C[C@H](NC(C)=O)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1 ZINC000006552307 562937564 /nfs/dbraw/zinc/93/75/64/562937564.db2.gz FNSDFJNSJPESJD-NRFANRHFSA-N 0 0 463.542 1.503 3 0 JDAFRN Cn1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)NC[C@@H]4COc5ccccc5O4)C3)cc2oc1=O ZINC000006577133 562937627 /nfs/dbraw/zinc/93/76/27/562937627.db2.gz OJZOOFSTPKMRFZ-HZPDHXFCSA-N 0 0 487.534 1.488 3 0 JDAFRN O=C(NC[C@H]1CCCO1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000006577840 562937836 /nfs/dbraw/zinc/93/78/36/562937836.db2.gz FXYPFPLLQKDSMF-WIYYLYMNSA-N 0 0 457.552 1.756 3 0 aggregator JDAFRN O=C(NC[C@H]1CCCO1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000006577839 562937841 /nfs/dbraw/zinc/93/78/41/562937841.db2.gz FXYPFPLLQKDSMF-NQIIRXRSSA-N 0 0 457.552 1.756 3 0 aggregator JDAFRN Cn1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc5c(c4)OCCO5)C3)cc2oc1=O ZINC000006577703 562937843 /nfs/dbraw/zinc/93/78/43/562937843.db2.gz KOISEORWVICCOV-AWEZNQCLSA-N 0 0 473.507 1.942 3 0 JDAFRN CCc1cc2[nH]nc(CCc3ccc4c(c3)CCO4)c2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000006718934 562938321 /nfs/dbraw/zinc/93/83/21/562938321.db2.gz XQEQWEPHEHSCTK-PRDVQWLOSA-N 0 0 470.522 1.024 1 0 JDAFRN CCOC(=O)c1cccc(S(=O)(=O)N(CCO)Cc2cc3cc(OC)ccc3[nH]c2=O)c1 ZINC000008582465 562939636 /nfs/dbraw/zinc/93/96/36/562939636.db2.gz ZPQBYZNZLXLTPX-UHFFFAOYSA-N 0 0 460.508 1.897 3 0 JDAFRN Cn1c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)Nc3ccc(F)cc3)cc2n(C)c(=O)c1=O ZINC000008604062 562946196 /nfs/dbraw/zinc/94/61/96/562946196.db2.gz MBVZMEUQJROXMJ-KRWDZBQOSA-N 0 0 460.487 1.168 3 0 JDAFRN NS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 ZINC000008621540 562948389 /nfs/dbraw/zinc/94/83/89/562948389.db2.gz NGZCUAPCJNBUEU-UHFFFAOYSA-N 0 0 478.530 1.446 1 0 JDAFRN NC(=O)CNC(=O)[C@@H]1C[C@@]2(CC(c3ccccc3)=NO2)CN1C(=O)c1ccc(Br)cc1 ZINC000008691385 562954037 /nfs/dbraw/zinc/95/40/37/562954037.db2.gz CKCURVDBZSCQDX-AVRDEDQJSA-N 0 0 485.338 1.829 3 0 JDAFRN NC(=O)CNC(=O)[C@@H]1C[C@]2(CC(c3ccccc3)=NO2)CN1C(=O)c1ccc(Br)cc1 ZINC000008691386 562954076 /nfs/dbraw/zinc/95/40/76/562954076.db2.gz CKCURVDBZSCQDX-PGRDOPGGSA-N 0 0 485.338 1.829 3 0 JDAFRN C[C@@H]1CCC[C@H](NC(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)[C@@H]1C ZINC000008692682 562954401 /nfs/dbraw/zinc/95/44/01/562954401.db2.gz WLWDMSRFQIZTIU-SMYFESCOSA-N 0 0 496.582 1.066 3 0 JDAFRN NC(=O)[C@H]1C[C@]2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)CN1C(=O)[C@H]1CCC(=O)N1 ZINC000008694118 562954607 /nfs/dbraw/zinc/95/46/07/562954607.db2.gz NKUDWHDMVSROKJ-RQBNJVACSA-N 0 0 475.505 1.167 3 0 JDAFRN CCOC(=O)/C=c1\s/c(=C\c2ccc3cc(OC)ccc3c2)c(=O)n1CC(=O)NC[C@H]1CCCO1 ZINC000008829647 562955071 /nfs/dbraw/zinc/95/50/71/562955071.db2.gz NEWSIJKERMBALI-ODCXYWMISA-N 0 0 496.585 1.539 3 0 JDAFRN NS(=O)(=O)c1ccc(CCNC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1 ZINC000009529597 562956476 /nfs/dbraw/zinc/95/64/76/562956476.db2.gz SUAORNCBHPXIEU-UHFFFAOYSA-N 0 0 450.542 1.376 3 0 JDAFRN COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1 ZINC000010743275 562957212 /nfs/dbraw/zinc/95/72/12/562957212.db2.gz QCINIJBXZXYDNS-VPAKFMSCSA-N 0 0 490.601 1.114 1 0 JDAFRN COC(=O)N[C@@H](C(=O)N1C[C@H]2[C@@H]([C@@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1 ZINC000010743276 562957252 /nfs/dbraw/zinc/95/72/52/562957252.db2.gz QCINIJBXZXYDNS-LTFXXXRZSA-N 0 0 490.601 1.114 1 0 JDAFRN COC(=O)[C@H]1N[C@@H]([C@@H](NC(=O)COc2ccccc2)C(=O)NCc2ccsc2)SC1(C)C ZINC000012478733 562960242 /nfs/dbraw/zinc/96/02/42/562960242.db2.gz GQKYZQLBKCCFTH-NLWGTHIKSA-N 0 0 477.608 1.911 3 0 JDAFRN CCOC(=O)/C=c1/s/c(=C\c2c(OC)ccc3ccccc32)c(=O)n1CC(=O)NC[C@@H]1CCCO1 ZINC000013144317 562961736 /nfs/dbraw/zinc/96/17/36/562961736.db2.gz LOZNKRXXJGRBGK-BAENYBLYSA-N 0 0 496.585 1.539 3 0 JDAFRN CC(C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)c1ccccn1 ZINC000013445530 562964114 /nfs/dbraw/zinc/96/41/14/562964114.db2.gz BTLKDBNKGRJVJE-FDFHNCONSA-N 0 0 487.564 1.645 1 0 JDAFRN O=C1Nc2ccc(N(CCO)Cc3ccc(S(=O)(=O)N4CCNCC4)cc3)c3cccc1c23 ZINC000013450090 562964519 /nfs/dbraw/zinc/96/45/19/562964519.db2.gz MWXBGBCTMMVYKA-UHFFFAOYSA-N 0 0 466.563 1.998 1 0 JDAFRN O=CN(O)[C@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@H](O)CO ZINC000013471946 562965647 /nfs/dbraw/zinc/96/56/47/562965647.db2.gz UWWZSLPTPKEDCJ-IAGOWNOFSA-N 0 0 465.402 1.721 1 0 JDAFRN NC(=[NH2+])Nc1ccccc1-c1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)[O-])s1 ZINC000013487462 562967744 /nfs/dbraw/zinc/96/77/44/562967744.db2.gz LOZUMZUMWUTBLC-INIZCTEOSA-N 0 0 487.563 1.882 1 0 JDAFRN NC(=[NH2+])Nc1ccc(-c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)[O-])s2)cc1 ZINC000013487463 562967793 /nfs/dbraw/zinc/96/77/93/562967793.db2.gz CQTPWVSWHYAPRE-INIZCTEOSA-N 0 0 487.563 1.882 1 0 JDAFRN O=C([O-])C[NH2+][C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCc2n[nH]cc2C1 ZINC000013488038 562968117 /nfs/dbraw/zinc/96/81/17/562968117.db2.gz JKYIDXULSOUUJY-WMQCIHAUSA-N 0 0 459.591 1.635 1 0 JDAFRN COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(S(C)(=O)=O)CCC[NH2+]C2)C(=O)[O-])cc1 ZINC000013488155 562968173 /nfs/dbraw/zinc/96/81/73/562968173.db2.gz VBHVOJJDISNENC-UUOWRZLLSA-N 0 0 490.578 1.650 1 0 JDAFRN NC(=[NH2+])c1ccc(C2=NO[C@@H](CC(=O)N[C@@H](CC(=O)[O-])C(=O)N3CCc4ccccc4C3)C2)cc1 ZINC000013527794 562971823 /nfs/dbraw/zinc/97/18/23/562971823.db2.gz GUZVLHPRMOIOEW-CTNGQTDRSA-N 0 0 477.521 1.398 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2n[nH]cc2C1 ZINC000013539153 562973025 /nfs/dbraw/zinc/97/30/25/562973025.db2.gz RSABBRZQCYGQQN-GOSISDBHSA-N 0 0 469.567 1.743 1 0 JDAFRN COc1ccccc1N1CCN(CCn2nc(N3CCN(C(=O)c4ccco4)CC3)ccc2=O)CC1 ZINC000013558459 562974415 /nfs/dbraw/zinc/97/44/15/562974415.db2.gz OEGSDYPACSJIRI-UHFFFAOYSA-N 0 0 492.580 1.630 1 0 JDAFRN CCCn1c2[nH]c(-c3cc(OCC(=O)Nc4ccncc4)nn3C)nc2c(=O)n(CCC)c1=O ZINC000013559756 562975081 /nfs/dbraw/zinc/97/50/81/562975081.db2.gz JDPWNPWAQWVCNH-UHFFFAOYSA-N 0 0 466.502 1.519 1 0 JDAFRN CCCn1c2[nH]c(-c3cc(OCC(=O)Nc4ccc(C)cn4)nn3C)nc2c(=O)n(CCC)c1=O ZINC000013559748 562975113 /nfs/dbraw/zinc/97/51/13/562975113.db2.gz PAVNNTWFJALROS-UHFFFAOYSA-N 0 0 480.529 1.828 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1-n1cncn1 ZINC000013579414 562975649 /nfs/dbraw/zinc/97/56/49/562975649.db2.gz QTERKUXJFMBNQA-UHFFFAOYSA-N 0 0 492.561 1.996 1 0 JDAFRN O=C(Cn1ccnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-n1cncn1 ZINC000013579405 562975687 /nfs/dbraw/zinc/97/56/87/562975687.db2.gz XMPKUEYZNYMSHN-UHFFFAOYSA-N 0 0 466.452 1.739 1 0 JDAFRN CCCNc1nc(-n2cc(-c3ccc(OC)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013582924 562975975 /nfs/dbraw/zinc/97/59/75/562975975.db2.gz FQJZIIJRMRFRLT-WGQQHEPDSA-N 0 0 481.513 1.121 1 0 JDAFRN C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1ncnc2NCc1cccc(I)c1 ZINC000013610758 562979343 /nfs/dbraw/zinc/97/93/43/562979343.db2.gz FZQBZRYTXUBBLO-AXYPVASZSA-N 0 0 497.293 1.045 1 0 JDAFRN COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2cn3cccc(C)c3n2)c1OC ZINC000013637121 562980122 /nfs/dbraw/zinc/98/01/22/562980122.db2.gz DIMVJGVLOZDYKD-IBGZPJMESA-N 0 0 451.527 1.667 3 0 JDAFRN CC(C)COc1ccc2c(c1)CC[C@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013649461 562981009 /nfs/dbraw/zinc/98/10/09/562981009.db2.gz NQACQLBQKCGMLQ-GJVLWDRHSA-N 0 0 455.515 1.572 1 0 JDAFRN CC(C)Oc1ccc2c(c1)[C@@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CCC2 ZINC000013649514 562981034 /nfs/dbraw/zinc/98/10/34/562981034.db2.gz GYVDRITUWHYJRF-GMDRLUGNSA-N 0 0 455.515 1.715 1 0 JDAFRN CCCOc1cccc2c1CCC[C@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013649530 562981038 /nfs/dbraw/zinc/98/10/38/562981038.db2.gz LXEDHYMSCONYRA-XDVJFCRTSA-N 0 0 455.515 1.716 1 0 JDAFRN CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000013656331 562981855 /nfs/dbraw/zinc/98/18/55/562981855.db2.gz IADBSYLLQNLZJS-GJYADEQXSA-N 0 0 471.466 1.159 3 0 JDAFRN COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)NC3=N1 ZINC000013656337 562981882 /nfs/dbraw/zinc/98/18/82/562981882.db2.gz MTFMUKZILVPGHJ-CWVVSJDFSA-N 0 0 475.501 1.860 3 0 JDAFRN CNC(=O)c1nc[nH]c1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C ZINC000013657110 562981922 /nfs/dbraw/zinc/98/19/22/562981922.db2.gz RSCDKXBWCDFOMC-ZDUSSCGKSA-N 0 0 453.540 1.904 3 0 JDAFRN CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)NCCc2cccc(F)c2)[C@@H](O)[C@H]1O ZINC000013678663 562983806 /nfs/dbraw/zinc/98/38/06/562983806.db2.gz CFKLXMLIJIVCLK-MOROJQBDSA-N 0 0 466.926 1.355 1 0 JDAFRN CNC(=O)CNC(=O)[C@H](CC(C)C)[NH2+][C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)[O-] ZINC000013734704 562985775 /nfs/dbraw/zinc/98/57/75/562985775.db2.gz XSZFUUHZPTXVJI-UXHICEINSA-N 0 0 482.537 1.146 1 0 JDAFRN CC(C)[C@@H](NC(=O)Cn1cc(Cc2ccccc2)cc(NC(=O)C(N)=O)c1=O)C(=O)C(F)(F)F ZINC000013738578 562986539 /nfs/dbraw/zinc/98/65/39/562986539.db2.gz ULWXQXXSOAIPQO-QGZVFWFLSA-N 0 0 480.443 1.135 1 0 JDAFRN CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)ccc(NS(N)(=O)=O)c1=O)C(=O)C(F)(F)F ZINC000013738741 562986600 /nfs/dbraw/zinc/98/66/00/562986600.db2.gz YGKAYCUQLTYXSM-MRXNPFEDSA-N 0 0 474.461 1.403 1 0 JDAFRN Nc1ncnc2c1nc(-c1cccs1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)c1ccccc1 ZINC000013743481 562987721 /nfs/dbraw/zinc/98/77/21/562987721.db2.gz PPCJJILWULBTNK-INIGYJEHSA-N 0 0 452.496 1.186 1 0 JDAFRN CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2c(=O)[nH]c(=O)[nH]c2c1=O)C(=O)C(F)(F)F ZINC000013747015 562988232 /nfs/dbraw/zinc/98/82/32/562988232.db2.gz ZNHHLURDTJYWSY-OAHLLOKOSA-N 0 0 464.400 1.317 1 0 JDAFRN CC(C)[C@H](NC(=O)Cn1ccc2c(=O)n(Cc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F ZINC000013746991 562988273 /nfs/dbraw/zinc/98/82/73/562988273.db2.gz OXIVZQIMMUHSBZ-INIZCTEOSA-N 0 0 478.427 1.172 1 0 JDAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(/C=C\CCCc2ccccc2)nc3N)[C@H](O)[C@@H]1O ZINC000013759781 562989314 /nfs/dbraw/zinc/98/93/14/562989314.db2.gz WFGDXVZGFMAXNH-COIDWLCRSA-N 0 0 452.515 1.200 1 0 JDAFRN CCCCCCOC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-] ZINC000013763346 562990363 /nfs/dbraw/zinc/99/03/63/562990363.db2.gz HHFWUOWERBUTJN-WMZOPIPTSA-N 0 0 461.519 1.730 1 0 JDAFRN NC(=[NH2+])c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NC(=O)CCc3ccccc3)C(=O)[O-])C2)cc1 ZINC000013763298 562990380 /nfs/dbraw/zinc/99/03/80/562990380.db2.gz OKTOJQSPLVHBSN-QUCCMNQESA-N 0 0 465.510 1.172 1 0 JDAFRN CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(N)=[NH2+])cc2F)=NO1)C(=O)[O-] ZINC000013763461 562990476 /nfs/dbraw/zinc/99/04/76/562990476.db2.gz GNKIPHNEAKLXNY-WBMJQRKESA-N 0 0 451.455 1.089 1 0 JDAFRN NC(=[NH2+])c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NC(=O)OCCC3CCCC3)C(=O)[O-])C2)cc1 ZINC000013763367 562990486 /nfs/dbraw/zinc/99/04/86/562990486.db2.gz QVUZULOQBRRGTK-MJGOQNOKSA-N 0 0 473.530 1.730 1 0 JDAFRN CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)C(F)(F)F)C(C)C)C(C)C ZINC000013775838 562990732 /nfs/dbraw/zinc/99/07/32/562990732.db2.gz MMEHWUPKYUPQJD-HJWJTTGWSA-N 0 0 494.555 1.455 1 0 JDAFRN COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)C2CCC2)C3=N1 ZINC000013816903 562996607 /nfs/dbraw/zinc/99/66/07/562996607.db2.gz KFDRGMSHHLYOBP-ULNAFTNLSA-N 0 0 453.495 1.148 3 0 JDAFRN COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc4c(N)n[nH]c4c3)c2=O)c1 ZINC000013818805 562997012 /nfs/dbraw/zinc/99/70/12/562997012.db2.gz GFACLLMIIHZOKD-UHFFFAOYSA-N 0 0 482.522 1.433 1 0 JDAFRN CC(C)(C)c1ccc(Cn2cc(-c3nc4c(ncn4[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c(N)n3)cn2)cc1 ZINC000013818988 562997078 /nfs/dbraw/zinc/99/70/78/562997078.db2.gz LXIJGOPVTSVKPS-DYVMYPEFSA-N 0 0 479.541 1.229 1 0 JDAFRN Nc1nc(-c2cnn(CCCC3CCCCC3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013818985 562997089 /nfs/dbraw/zinc/99/70/89/562997089.db2.gz LFHIQESWUFPNSZ-UVLLPENVSA-N 0 0 457.535 1.244 1 0 JDAFRN CC(C)C[C@H](NC(=O)COc1ccccc1OCc1ccccc1)C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000013819242 562997148 /nfs/dbraw/zinc/99/71/48/562997148.db2.gz UVNUKWQAHJOJOZ-XHNVNVPESA-N 0 0 470.522 1.925 1 0 JDAFRN COCCN1CC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1=O ZINC000013819375 562997158 /nfs/dbraw/zinc/99/71/58/562997158.db2.gz YRCROVCKXYLDOZ-SFTDATJTSA-N 0 0 467.522 1.457 1 0 JDAFRN CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](C[C@@H]3CCN(C(N)=[NH2+])C3)[C@H]2C(=O)[O-])CC1)C(C)C ZINC000013860506 563002205 /nfs/dbraw/zinc/00/22/05/563002205.db2.gz BGGZHUZBDMWKHC-BBWFWOEESA-N 0 0 494.593 1.058 1 0 JDAFRN O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1 ZINC000013860553 563002229 /nfs/dbraw/zinc/00/22/29/563002229.db2.gz TWOOZSOQPIWDLA-UEXGIBASSA-N 0 0 463.556 1.333 1 0 JDAFRN O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCOCC2=O)CC1 ZINC000013986538 563005413 /nfs/dbraw/zinc/00/54/13/563005413.db2.gz ZNBLPBAPIPKQEP-HXUWFJFHSA-N 0 0 480.970 1.478 1 0 JDAFRN C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C ZINC000015953051 563012685 /nfs/dbraw/zinc/01/26/85/563012685.db2.gz INIXDESUFHFZSN-ZDUSSCGKSA-N 0 0 465.551 1.999 3 0 JDAFRN O=C(COC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCCC1 ZINC000015981293 563012846 /nfs/dbraw/zinc/01/28/46/563012846.db2.gz BVEUTZLWBKHCLT-SJLPKXTDSA-N 0 0 458.964 1.846 3 0 JDAFRN Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(SCc2ccc(Cl)cc2Cl)n1 ZINC000017301923 563014135 /nfs/dbraw/zinc/01/41/35/563014135.db2.gz BRTBORDKPOJAEA-YGSHXTJESA-N 0 0 458.327 1.619 3 0 JDAFRN CN(C)C1(N(C)C)Oc2c(c(=O)n(C)c(=O)n2C)[C@H](c2ccc(Br)cc2)C1(F)F ZINC000019319335 563014808 /nfs/dbraw/zinc/01/48/08/563014808.db2.gz YYHJFBGHPNHNCB-AWEZNQCLSA-N 0 0 473.318 1.783 1 0 JDAFRN CN1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1 ZINC000020286455 563016030 /nfs/dbraw/zinc/01/60/30/563016030.db2.gz SQXQDBCVYSPIAD-OAQYLSRUSA-N 0 0 456.568 1.235 3 0 aggregator JDAFRN CCc1ccc(N(C)S(=O)(=O)c2ccc3ncc(C(=O)NCCN4CCOCC4)c(O)c3c2)cc1 ZINC000020677370 563016436 /nfs/dbraw/zinc/01/64/36/563016436.db2.gz HEKPXXRYMHGUDT-UHFFFAOYSA-N 0 0 498.605 1.978 3 0 JDAFRN CCOC(=O)CN1CCN(C[C@@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1 ZINC000022448525 563017050 /nfs/dbraw/zinc/01/70/50/563017050.db2.gz IQHUNRUDSIXLEE-JOCHJYFZSA-N 0 0 493.564 1.948 1 0 JDAFRN Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nn4nnc5ccccc54)CC3)ccc2s1 ZINC000022932410 563018583 /nfs/dbraw/zinc/01/85/83/563018583.db2.gz RXSYHVKCIULKDK-QGZVFWFLSA-N 0 0 481.582 1.477 1 0 JDAFRN CCN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000023907942 563020328 /nfs/dbraw/zinc/02/03/28/563020328.db2.gz XPRIQPBBUNOFPM-UHFFFAOYSA-N 0 0 475.505 1.787 3 0 JDAFRN CCOc1ccc(CCNC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1OCC ZINC000024683083 563020339 /nfs/dbraw/zinc/02/03/39/563020339.db2.gz IYIIQXYRRJQIRZ-UHFFFAOYSA-N 0 0 478.567 1.973 3 0 JDAFRN CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2cc(Cl)ccc2S(=O)(=O)N1CC ZINC000025986729 563021053 /nfs/dbraw/zinc/02/10/53/563021053.db2.gz OFZUFEGVGGUHAB-OALUTQOASA-N 0 0 491.997 1.708 1 0 JDAFRN Cc1cn([C@H]2C[C@H](O)[C@@H](COC(=O)COc3ccc(OCc4ccccc4)cc3)O2)c(=O)[nH]c1=O ZINC000025993128 563021193 /nfs/dbraw/zinc/02/11/93/563021193.db2.gz AYQOHKFLCCLOFN-BHDDXSALSA-N 0 0 482.489 1.695 1 0 JDAFRN CCOC(=O)C1=NO[C@]2(C(=O)CO)[C@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C ZINC000025993519 563021203 /nfs/dbraw/zinc/02/12/03/563021203.db2.gz PKNLYAAUFTXMLE-AUJNIVLOSA-N 0 0 475.513 1.833 1 0 JDAFRN NC(=[NH2+])c1ccc(C2=NO[C@H](CC(=O)NC[C@H](NC(=O)OCCC(F)(F)F)C(=O)[O-])C2)cc1 ZINC000026169538 563023190 /nfs/dbraw/zinc/02/31/90/563023190.db2.gz CUUOTRGGAUPAFL-JSGCOSHPSA-N 0 0 473.408 1.102 1 0 JDAFRN CCc1ccc(C(=O)N[C@@H](CNC(=O)C[C@@H]2CC(c3ccc(C(N)=[NH2+])cc3)=NO2)C(=O)[O-])cc1 ZINC000026179079 563023651 /nfs/dbraw/zinc/02/36/51/563023651.db2.gz ZEWQMOVZXGPXLI-ICSRJNTNSA-N 0 0 465.510 1.416 1 0 JDAFRN NC(=[NH2+])c1ccc(C(=O)NC[C@H](Cc2ccc(O)cc2)C(=O)N2CCC(CC(=O)[O-])CC2)cc1 ZINC000026254572 563024620 /nfs/dbraw/zinc/02/46/20/563024620.db2.gz NAGGVYZLGKQTIG-FQEVSTJZSA-N 0 0 466.538 1.978 1 0 JDAFRN NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCN(C(=O)c2cnc3ccccc3c2)CC1 ZINC000026269745 563025073 /nfs/dbraw/zinc/02/50/73/563025073.db2.gz DWIRLLLWIBKLNA-JOCHJYFZSA-N 0 0 458.518 1.869 1 0 JDAFRN CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]c1)C3)N(C)C(C)=O ZINC000026281601 563025392 /nfs/dbraw/zinc/02/53/92/563025392.db2.gz KOADBXAZALQJHX-JNHSIYEJSA-N 0 0 494.596 1.308 1 0 JDAFRN O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)c2ccc3ccccc3n2)CC1 ZINC000026285414 563025521 /nfs/dbraw/zinc/02/55/21/563025521.db2.gz FWYNGWMWTRFMLF-NQIIRXRSSA-N 0 0 479.537 1.414 1 0 JDAFRN NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCN(C(=O)c2ccc3ncccc3c2)CC1 ZINC000026289071 563025593 /nfs/dbraw/zinc/02/55/93/563025593.db2.gz SKZMTGWZRZJFNG-JOCHJYFZSA-N 0 0 458.518 1.869 1 0 JDAFRN CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=[NH2+])NCC)cc2)=NO1)C(=O)[O-] ZINC000026290340 563025717 /nfs/dbraw/zinc/02/57/17/563025717.db2.gz HTDZYWWBIBEZBT-AEFFLSMTSA-N 0 0 461.519 1.600 1 0 JDAFRN CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](C[C@@H]3CC[NH2+]C3)[C@H]2C(=O)[O-])CC1)C(C)C ZINC000026295266 563025894 /nfs/dbraw/zinc/02/58/94/563025894.db2.gz ZKVHWTKEMYQDEF-BBWFWOEESA-N 0 0 452.552 1.452 1 0 JDAFRN O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc3ccccc3c2)CC1 ZINC000026296742 563025985 /nfs/dbraw/zinc/02/59/85/563025985.db2.gz XXIVQVMLRUGEAI-VWNXMTODSA-N 0 0 492.576 1.948 1 0 JDAFRN CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(C)CO[C@@H]21 ZINC000026473401 563028003 /nfs/dbraw/zinc/02/80/03/563028003.db2.gz AECRCVZNMPFKRY-RPBOFIJWSA-N 0 0 466.490 1.918 1 0 JDAFRN CC(=O)SCCOP(=O)(OCCSC(C)=O)OC[C@@H]1CC[C@H](n2ccc(=O)[nH]c2=O)O1 ZINC000026570071 563029945 /nfs/dbraw/zinc/02/99/45/563029945.db2.gz PIVYDOWNVLGEEG-GOEBONIOSA-N 0 0 496.500 1.932 1 0 JDAFRN CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(=O)NCc3ccccc3)CS(=O)(=O)[C@@H]12 ZINC000026572407 563030148 /nfs/dbraw/zinc/03/01/48/563030148.db2.gz LIYZHQYEQQQJBD-WMZOPIPTSA-N 0 0 466.512 1.120 1 0 JDAFRN COC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000026576261 563030602 /nfs/dbraw/zinc/03/06/02/563030602.db2.gz BOLHVRLQFPOVLP-WOJBJXKFSA-N 0 0 476.551 1.617 1 0 JDAFRN COc1cc(C(=O)N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)on1 ZINC000026638246 563031451 /nfs/dbraw/zinc/03/14/51/563031451.db2.gz AFGZPJQZGUOYGF-HNNXBMFYSA-N 0 0 461.450 1.246 1 0 JDAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(Cl)no4)CC3)c(F)c2)C(=O)O1 ZINC000026639617 563031515 /nfs/dbraw/zinc/03/15/15/563031515.db2.gz YPSSPZBLPPRYNM-AWEZNQCLSA-N 0 0 465.869 1.891 1 0 JDAFRN CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](O)CC(C)C ZINC000026657365 563032512 /nfs/dbraw/zinc/03/25/12/563032512.db2.gz ATHDBXJUSVTRLQ-VNTMZGSJSA-N 0 0 450.642 1.290 1 0 JDAFRN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000026660610 563032735 /nfs/dbraw/zinc/03/27/35/563032735.db2.gz DJZDZXBIMWDRNS-SXKCCIOGSA-N 0 0 461.515 1.069 1 0 JDAFRN CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]3O ZINC000026659314 563032756 /nfs/dbraw/zinc/03/27/56/563032756.db2.gz CYDOOPFWDIWLOT-VCEFLQQNSA-N 0 0 450.528 1.604 1 0 biogenic,in-vitro JDAFRN O=C([O-])C[C@@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC3=[NH+]CCCN3)c2)C1)c1ccc2c(c1)OCO2 ZINC000026735106 563034431 /nfs/dbraw/zinc/03/44/31/563034431.db2.gz DRZSFOQHHTVBQV-QFBILLFUSA-N 0 0 493.520 1.862 1 0 JDAFRN COC(=O)N[C@@H]1[C@@H](c2cccc(OC)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000026742509 563034739 /nfs/dbraw/zinc/03/47/39/563034739.db2.gz GIJUYLGEFQACOL-UQOPEDAQSA-N 0 0 495.481 1.244 1 0 JDAFRN COC(=O)CO[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 ZINC000026817948 563035495 /nfs/dbraw/zinc/03/54/95/563035495.db2.gz PSKOXBLIWSKVAO-RYRZJZHYSA-N 0 0 452.356 1.692 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCc2sc(N)nc2C1 ZINC000026954688 563038046 /nfs/dbraw/zinc/03/80/46/563038046.db2.gz JOMXZQOFBIMUGB-INIZCTEOSA-N 0 0 487.607 1.811 1 0 JDAFRN CC(C)CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(N)=O)C(C)C)C(C)C ZINC000026997271 563038896 /nfs/dbraw/zinc/03/88/96/563038896.db2.gz OAKLHNQDDQMTRC-ZCLUNYJNSA-N 0 0 456.628 1.081 1 0 JDAFRN CCc1c2c(nc3ccc(O)cc31)-c1cc3c(c(=O)n1[C@@H]2OCCO)COC(=O)[C@]3(O)CC ZINC000027197552 563041295 /nfs/dbraw/zinc/04/12/95/563041295.db2.gz PQFDUCYAUUCCIN-VWNXMTODSA-N 0 0 452.463 1.855 1 0 JDAFRN O=C(Cc1ccccc1)N[C@H]1[C@H](CO)O[C@@H](n2cnc3c2ncnc3NC2CCCC2)[C@H]1O ZINC000027201658 563041465 /nfs/dbraw/zinc/04/14/65/563041465.db2.gz USKJPBZZRGELLH-LUFCQUEKSA-N 0 0 452.515 1.159 1 0 JDAFRN CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CC[C@H](C(=O)c3csc(CN4CCN(C)CC4)n3)[C@H]12 ZINC000027309091 563042494 /nfs/dbraw/zinc/04/24/94/563042494.db2.gz PTCGZKIPNYOQAQ-WQCNXYOZSA-N 0 0 468.645 1.542 1 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C)cc1 ZINC000027313858 563042625 /nfs/dbraw/zinc/04/26/25/563042625.db2.gz KWMSDHOPCRPFOC-KKUZNLIRSA-N 0 0 493.453 1.832 1 0 JDAFRN COC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1 ZINC000027420983 563043737 /nfs/dbraw/zinc/04/37/37/563043737.db2.gz OVAXWAWCSFKCAS-FSSWDIPSSA-N 0 0 493.560 1.242 1 0 JDAFRN CCCCC(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c2ncnc3OC)[C@H]1OC(=O)CCCC ZINC000027709894 563049732 /nfs/dbraw/zinc/04/97/32/563049732.db2.gz VVBJRAWVCCBYTM-BQSVUJTJSA-N 0 0 450.492 1.929 1 0 JDAFRN CCCn1c2[nH]c(-c3ccc(OCC(=O)NCCc4c[nH]cn4)cc3O)nc2c(=O)n(CCC)c1=O ZINC000027715007 563050009 /nfs/dbraw/zinc/05/00/09/563050009.db2.gz JDLLEUBYAVRSGM-UHFFFAOYSA-N 0 0 495.540 1.540 1 0 JDAFRN C[C@H](C(=O)N1CCN(CCCSc2ccccc2)CC1)n1cnc2c1c(=O)n(C)c(=O)n2C ZINC000027720886 563050218 /nfs/dbraw/zinc/05/02/18/563050218.db2.gz OVAFOBRNGFNGOH-QGZVFWFLSA-N 0 0 470.599 1.321 1 0 JDAFRN O=C(Cc1ccc2n[nH]cc2c1)CN1CCCC[C@H](NS(=O)(=O)c2ccc3c(c2)CCO3)C1=O ZINC000027854078 563051992 /nfs/dbraw/zinc/05/19/92/563051992.db2.gz GZROMADTORVLDW-QFIPXVFZSA-N 0 0 482.562 1.969 1 0 JDAFRN COCCOCOCC[C@@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000027898529 563053081 /nfs/dbraw/zinc/05/30/81/563053081.db2.gz AUEXEZJNTMMGJV-XMMPIXPASA-N 0 0 452.463 1.697 1 0 JDAFRN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C[C@@H](NC(C)=O)C(=O)OC)cccc3nc2-1 ZINC000027900895 563053353 /nfs/dbraw/zinc/05/33/53/563053353.db2.gz SGNICQGUYUAELS-IBVKSMDESA-N 0 0 491.500 1.300 1 0 JDAFRN CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2ccc(=O)n(CC)c2=O)CC1 ZINC000027986726 563053800 /nfs/dbraw/zinc/05/38/00/563053800.db2.gz ZOWNWWSAMIXVRF-UHFFFAOYSA-N 0 0 456.543 1.481 1 0 JDAFRN CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)CNC(=O)CC(C)C ZINC000027996909 563054211 /nfs/dbraw/zinc/05/42/11/563054211.db2.gz IHHVMDSNNWEVBU-IPMKNSEASA-N 0 0 456.628 1.098 1 0 JDAFRN C[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)C ZINC000028004520 563054456 /nfs/dbraw/zinc/05/44/56/563054456.db2.gz HBVRVXXQGJFCIK-PNLZDCPESA-N 0 0 477.565 1.607 1 0 JDAFRN O=C(NCCCN1CCOCC1)[C@@H](Cc1ccccc1)NC(=O)N1CCN(c2ccccc2)CC1 ZINC000028123441 563056919 /nfs/dbraw/zinc/05/69/19/563056919.db2.gz YWTBRUWAKINYSN-RUZDIDTESA-N 0 0 479.625 1.968 1 0 JDAFRN C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)[C@@H](C)O)C(C)(C)c1ccccc1 ZINC000028364524 563061929 /nfs/dbraw/zinc/06/19/29/563061929.db2.gz QOQBALXJNREIME-SIGJXZPLSA-N 0 0 461.603 1.932 1 0 JDAFRN C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)[C@H](C)O)C(C)(C)c1ccccc1 ZINC000028364530 563061970 /nfs/dbraw/zinc/06/19/70/563061970.db2.gz QOQBALXJNREIME-DFFRRDQVSA-N 0 0 461.603 1.932 1 0 JDAFRN CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(nc3cccc(C)n32)c(=O)[nH]1 ZINC000028521927 563066385 /nfs/dbraw/zinc/06/63/85/563066385.db2.gz UYOJVBAJJOGDCM-UHFFFAOYSA-N 0 0 482.566 1.881 1 0 JDAFRN CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(nc3cc(C)ccn32)c(=O)[nH]1 ZINC000028525142 563067443 /nfs/dbraw/zinc/06/74/43/563067443.db2.gz NWPVWQNYIOOBLD-UHFFFAOYSA-N 0 0 482.566 1.881 1 0 JDAFRN OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(-c5cccnc5)cc4)c32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000028571187 563070975 /nfs/dbraw/zinc/07/09/75/563070975.db2.gz OAPHQYZGTIIVND-XDXGNBCUSA-N 0 0 462.502 1.999 1 0 JDAFRN COC(=O)C1=CC[C@]23CC[C@H]([C@@]2(O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)OC[C@H](O)CO)OC3=O ZINC000028636699 563071890 /nfs/dbraw/zinc/07/18/90/563071890.db2.gz JCLIEVRKSAIZLM-ZRSXLRGUSA-N 0 0 464.511 1.112 1 0 JDAFRN COC(=O)C1=CC[C@]23CC[C@H]([C@@]2(O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)OC[C@@H](O)CO)OC3=O ZINC000028636696 563071907 /nfs/dbraw/zinc/07/19/07/563071907.db2.gz JCLIEVRKSAIZLM-YECQZWCLSA-N 0 0 464.511 1.112 1 0 JDAFRN O=C(c1ccncc1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 ZINC000028653162 563074241 /nfs/dbraw/zinc/07/42/41/563074241.db2.gz HSQAINPPJVNCNB-SFHVURJKSA-N 0 0 451.462 1.800 1 0 JDAFRN CN(c1cc(C(=O)N[C@H](CO)Cc2cc(F)cc(F)c2)cc(NCC2CC2)n1)S(C)(=O)=O ZINC000028706452 563075513 /nfs/dbraw/zinc/07/55/13/563075513.db2.gz ACFXYVAYTWMZGA-SFHVURJKSA-N 0 0 468.526 1.911 1 0 JDAFRN CS(=O)(=O)c1ccc(OCc2nnc3n2N=C(NC(=O)c2ccccc2O)CS3)cc1 ZINC000028709037 563075935 /nfs/dbraw/zinc/07/59/35/563075935.db2.gz AIZDVXIDHZDTJZ-UHFFFAOYSA-N 0 0 459.509 1.664 1 0 JDAFRN Cc1cncc([C@H]2CCO[P@](=O)(OC[C@H]3O[C@@H](n4cnc5c4ncnc5N)[C@](C)(O)[C@@H]3O)O2)c1 ZINC000028710261 563076103 /nfs/dbraw/zinc/07/61/03/563076103.db2.gz FYTFKQYWUIUZAJ-VJRJCYQWSA-N 0 0 492.429 1.424 1 0 JDAFRN C[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@H](c3cccnc3)O2)O[C@H]1n1cnc2c1ncnc2N ZINC000028710246 563076117 /nfs/dbraw/zinc/07/61/17/563076117.db2.gz DKBOMNMJKXVZIU-NLNRPMCMSA-N 0 0 478.402 1.116 1 0 JDAFRN CC(=O)O[C@H]1[C@@H](OC(C)=O)C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3O ZINC000028714462 563077625 /nfs/dbraw/zinc/07/76/25/563077625.db2.gz FDLIOTNOCLUUOP-LYHYJRNDSA-N 0 0 480.510 1.758 1 0 JDAFRN CC1(C)O[C@@H]2CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4)OC(C)(C)O[C@H]3[C@@H]2O1 ZINC000028818623 563080123 /nfs/dbraw/zinc/08/01/23/563080123.db2.gz OKQRJNSDZLFCKE-CUYVQJCZSA-N 0 0 473.573 1.019 1 0 JDAFRN C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c1c(F)cnc2-n1ccnn1 ZINC000028826993 563082604 /nfs/dbraw/zinc/08/26/04/563082604.db2.gz UWEPTEGNPCLLAE-CQSZACIVSA-N 0 0 469.502 1.818 1 0 JDAFRN C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c1ccnc2-n1cc(CO)nn1 ZINC000028827016 563082642 /nfs/dbraw/zinc/08/26/42/563082642.db2.gz BDDVJFSVJBPFPK-OAHLLOKOSA-N 0 0 481.538 1.171 1 0 JDAFRN CCOC(=O)/C=C(\C)COc1ccc(C[C@@H]2CCCC[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000028878160 563084541 /nfs/dbraw/zinc/08/45/41/563084541.db2.gz VZWRRTUUTOTJSI-RWDWDQKYSA-N 0 0 494.581 1.493 1 0 JDAFRN Cn1cnc(S(=O)(=O)N[C@@H]2Cc3cc(Br)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965334 563089295 /nfs/dbraw/zinc/08/92/95/563089295.db2.gz OIPPZWZHRKWBOS-OAHLLOKOSA-N 0 0 479.360 1.353 1 0 JDAFRN COC(=O)C1=CC[C@]23CC[C@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)NCCO)OC3=O ZINC000028966686 563089379 /nfs/dbraw/zinc/08/93/79/563089379.db2.gz ZBQCEVYAJHGYHH-SWXRSRRDSA-N 0 0 475.538 1.895 1 0 JDAFRN COc1ccc([C@@H]2C[C@@H]3O[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]4Oc4c(C)c(O)c(C)c(c43)O2)cc1 ZINC000028969868 563089616 /nfs/dbraw/zinc/08/96/16/563089616.db2.gz BVWNFYIRLQDZHV-QSNPKDTKSA-N 0 0 460.479 1.799 1 0 in-vitro JDAFRN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000029047718 563092631 /nfs/dbraw/zinc/09/26/31/563092631.db2.gz NXRNRBOKDBIVKQ-LYARXQMPSA-N 0 0 457.527 1.311 1 0 JDAFRN CC(C)CCn1ccc(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O ZINC000029053944 563093300 /nfs/dbraw/zinc/09/33/00/563093300.db2.gz HRDHJAFXFAPHPG-UHFFFAOYSA-N 0 0 454.530 1.533 1 0 JDAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3CSc2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H]1O ZINC000029058433 563093754 /nfs/dbraw/zinc/09/37/54/563093754.db2.gz SNWOWUOJRYRAIH-DNNBLBMLSA-N 0 0 458.418 1.629 1 0 JDAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3CSc2cccc(Br)c2)[C@H](O)[C@@H]1O ZINC000029059490 563093819 /nfs/dbraw/zinc/09/38/19/563093819.db2.gz UJNSOXASMKHYEV-DNNBLBMLSA-N 0 0 453.318 1.493 1 0 JDAFRN C[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCC(=O)C(F)(F)F ZINC000029123352 563094261 /nfs/dbraw/zinc/09/42/61/563094261.db2.gz XEECRWVUXSNSAB-RYUDHWBXSA-N 0 0 483.484 1.754 1 0 JDAFRN CNC(=O)c1cccc([C@H]2CN(C)C(=O)C3C(=O)C(C(=O)NCc4ccc(F)cc4)=NN32)c1 ZINC000029130230 563097001 /nfs/dbraw/zinc/09/70/01/563097001.db2.gz SIUHIWZORRZJFX-QGZVFWFLSA-N 0 0 451.458 1.692 1 0 JDAFRN CC(C)[NH2+]CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](C(=O)NCCC(=O)[O-])C1 ZINC000029346930 563101321 /nfs/dbraw/zinc/10/13/21/563101321.db2.gz YGGMQGBRIORTOU-ZWKOTPCHSA-N 0 0 470.611 1.878 1 0 JDAFRN CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(C)=O)c1=O ZINC000029390496 563101690 /nfs/dbraw/zinc/10/16/90/563101690.db2.gz RPECBPLEENPLHX-FKGBQFQVSA-N 0 0 482.537 1.460 1 0 JDAFRN COc1cc2nc(N3CCN(c4ccnc(N5CCOCC5)n4)CC3)nc(N)c2cc1OC ZINC000029474974 563104807 /nfs/dbraw/zinc/10/48/07/563104807.db2.gz TYDSOZFAFVMBHD-UHFFFAOYSA-N 0 0 452.519 1.182 1 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C[C@@H](n2nnc3c2ncnc3N)CO1)Oc1ccccc1 ZINC000031998647 563109256 /nfs/dbraw/zinc/10/92/56/563109256.db2.gz PIXYRXCEJLPZNJ-DOHCQUFYSA-N 0 0 477.418 1.488 1 0 JDAFRN COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C)cc1 ZINC000032024699 563109308 /nfs/dbraw/zinc/10/93/08/563109308.db2.gz PCVKMWBHMRDXJU-MAQGIBKBSA-N 0 0 479.426 1.962 1 0 JDAFRN CCOC(=O)[C@H]1CCC(=O)N1CC(=O)NCCN1CCN(c2ccccc2OC(C)C)CC1 ZINC000034013803 563111647 /nfs/dbraw/zinc/11/16/47/563111647.db2.gz VRPBNMBLMZTHCA-HXUWFJFHSA-N 0 0 460.575 1.266 1 0 JDAFRN Cc1cnc(NCC(c2ccccc2)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N ZINC000034013925 563111688 /nfs/dbraw/zinc/11/16/88/563111688.db2.gz NMUYRAMEUAUNGW-UHFFFAOYSA-N 0 0 463.542 1.327 1 0 JDAFRN Cc1cc(S(=O)(=O)N2CCN(C)CC2)ccc1-c1cnc(N)c(C(=O)Nc2cccnc2)n1 ZINC000034251576 563112801 /nfs/dbraw/zinc/11/28/01/563112801.db2.gz MQQYTHLICOANLK-UHFFFAOYSA-N 0 0 467.555 1.618 1 0 JDAFRN CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)c(F)c2)CC1 ZINC000034365464 563113476 /nfs/dbraw/zinc/11/34/76/563113476.db2.gz FANYLTZIIIZQJA-UHFFFAOYSA-N 0 0 471.518 1.448 1 0 JDAFRN COC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C[C@H]1CC(=O)NCc1ccc2c(c1)OCO2 ZINC000035272765 563119777 /nfs/dbraw/zinc/11/97/77/563119777.db2.gz BHPZTAGGZNBTOV-GOSISDBHSA-N 0 0 493.524 1.663 1 0 JDAFRN C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](CO)CC[C@]43O)C2)[C@@H](O)[C@@H](O)[C@H]1O ZINC000036107873 563122279 /nfs/dbraw/zinc/12/22/79/563122279.db2.gz PDHCFMSBVAKZJF-JHEBJUSESA-N 0 0 468.631 1.965 1 0 JDAFRN C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](CO)CC[C@]43O)C2)[C@H](O)[C@@H](O)[C@H]1O ZINC000036107875 563122420 /nfs/dbraw/zinc/12/24/20/563122420.db2.gz PDHCFMSBVAKZJF-OKKIBOPVSA-N 0 0 468.631 1.965 1 0 JDAFRN CCCn1c2[nH]c(C34CCC(C(=O)NCCC(=O)OC)(CC3)CC4)nc2c(=O)n(CCC)c1=O ZINC000036124106 563122421 /nfs/dbraw/zinc/12/24/21/563122421.db2.gz GTUOMXJRILRSTH-UHFFFAOYSA-N 0 0 473.574 1.978 1 0 JDAFRN CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)cccc2Cl)(C(=O)N2CCOCC2)CC1 ZINC000036143442 563122736 /nfs/dbraw/zinc/12/27/36/563122736.db2.gz YCYMPOZYBIQGNA-UHFFFAOYSA-N 0 0 489.997 1.890 1 0 JDAFRN CCOC(=O)[C@H]1[C@H](C(=O)OCC)N1C(=O)[C@@H]1CCN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C ZINC000036178747 563123543 /nfs/dbraw/zinc/12/35/43/563123543.db2.gz ZNQURKKEBQOAMK-MWDXBVQZSA-N 0 0 483.562 1.232 1 0 JDAFRN CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3Nc4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000036381588 563127763 /nfs/dbraw/zinc/12/77/63/563127763.db2.gz ZTTAUVOXQIOZSB-GJYADEQXSA-N 0 0 470.482 1.098 1 0 JDAFRN COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)NC2CCCCC2)C3=N1 ZINC000036381591 563127765 /nfs/dbraw/zinc/12/77/65/563127765.db2.gz NDLNLTRRJYIDAG-ZJEXDUHMSA-N 0 0 496.564 1.864 1 0 JDAFRN COc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(NC(C)=O)c3)CC2)c(F)c1 ZINC000036382552 563128137 /nfs/dbraw/zinc/12/81/37/563128137.db2.gz FRRIXQRQADQYPW-UHFFFAOYSA-N 0 0 489.522 1.627 1 0 JDAFRN COCCn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O ZINC000036403839 563129869 /nfs/dbraw/zinc/12/98/69/563129869.db2.gz RBAADOGLQCDEJX-UHFFFAOYSA-N 0 0 450.923 1.509 1 0 JDAFRN C[C@@H]1CN(CC2(C(N)=O)CCC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 ZINC000038310212 563133808 /nfs/dbraw/zinc/13/38/08/563133808.db2.gz HLKTZTOQJFCERL-KDOFPFPSSA-N 0 0 463.522 1.807 1 0 JDAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc[nH]4)CC3)c(F)c2)C(=O)O1 ZINC000038461002 563134679 /nfs/dbraw/zinc/13/46/79/563134679.db2.gz WSQUWACGXRHBDN-QTWIXLPOSA-N 0 0 455.490 1.977 1 0 JDAFRN COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cccnc2=O)C[C@@H]1O)Oc1ccccc1 ZINC000040393959 563138522 /nfs/dbraw/zinc/13/85/22/563138522.db2.gz MBBCIJZTKAVGCV-ZGZATBMDSA-N 0 0 453.388 1.247 1 0 JDAFRN COC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2CN1C(=O)OC(C)(C)C ZINC000040402452 563139657 /nfs/dbraw/zinc/13/96/57/563139657.db2.gz RXLJOLOAIPVODA-WMZOPIPTSA-N 0 0 458.515 1.753 1 0 JDAFRN [NH3+][C@@H](CC(=O)N1CCCN(C(=O)c2ccc(C(=O)[O-])nc2)CC1)Cc1cc(F)c(F)cc1F ZINC000040409184 563140450 /nfs/dbraw/zinc/14/04/50/563140450.db2.gz IJBKGOSIAJSLPP-OAHLLOKOSA-N 0 0 464.444 1.832 1 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(F)cc1 ZINC000040488969 563144648 /nfs/dbraw/zinc/14/46/48/563144648.db2.gz OANYFAHOQSRGRN-GFRVCLNTSA-N 0 0 497.416 1.663 1 0 JDAFRN Cc1cccc([C@H]2CCO[P@](=O)(OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@@H](O)[C@@H]3O)O2)c1 ZINC000040575651 563146326 /nfs/dbraw/zinc/14/63/26/563146326.db2.gz SXCOAPBCJPBHBW-GEEWGMDJSA-N 0 0 453.388 1.056 1 0 JDAFRN Nc1ccn([C@@H]2O[C@H](CO[P@@]3(=O)OCC[C@H](c4cccc(Cl)c4)O3)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000040576495 563146493 /nfs/dbraw/zinc/14/64/93/563146493.db2.gz KITCSYSIFNRLCM-RSULADNTSA-N 0 0 473.806 1.401 1 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@]1(CO)C/C1=C\n1cnc2c1ncnc2N)Oc1ccccc1 ZINC000040743345 563147630 /nfs/dbraw/zinc/14/76/30/563147630.db2.gz LQQPJDYUEDRRQU-BZEHVPBVSA-N 0 0 488.441 1.987 1 0 JDAFRN COc1ccc(C(=O)N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040822387 563148773 /nfs/dbraw/zinc/14/87/73/563148773.db2.gz KQWPAAQKVOGSAY-HSZRJFAPSA-N 0 0 457.481 1.911 1 0 JDAFRN CC(=O)O[C@H]1C[C@H]2[C@@H](O)/C=C3\C[C@](C)(C(=O)[C@H](O)[C@@H]([C@@H]1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3O ZINC000040865370 563150973 /nfs/dbraw/zinc/15/09/73/563150973.db2.gz AINWODKABZXGMN-UEOLFUTFSA-N 0 0 452.544 1.540 1 0 JDAFRN CC(C)c1[nH]nc2c1nc(C[C@@H]1CCCC[C@H]1NC(=O)NCCCN1CCOCC1)[nH]c2=O ZINC000040876524 563152379 /nfs/dbraw/zinc/15/23/79/563152379.db2.gz WXHYNZHWBZIGJP-DLBZAZTESA-N 0 0 459.595 1.892 1 0 JDAFRN COC(=O)/C(C(=O)Nc1nccs1)=C1/SC(C(C)=O)=NN1c1ccc(S(N)(=O)=O)cc1 ZINC000040918451 563156303 /nfs/dbraw/zinc/15/63/03/563156303.db2.gz BVKLRQXMBZZTCV-NTCAYCPXSA-N 0 0 481.537 1.270 1 0 JDAFRN C[C@@H](NC(=O)[C@@]1(O)CC[S@](=O)C1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F ZINC000040940149 563158894 /nfs/dbraw/zinc/15/88/94/563158894.db2.gz SNJFIGZMGCIHDP-GXKHAICHSA-N 0 0 496.927 1.931 1 0 JDAFRN COc1ccc(CCNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2[nH]c(=O)ccc2C)cc1 ZINC000040950487 563159392 /nfs/dbraw/zinc/15/93/92/563159392.db2.gz BDFPNAZRVUPIBF-NRFANRHFSA-N 0 0 461.518 1.961 1 0 JDAFRN CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ccc(-c3cnc(OC)nc3)nc21 ZINC000043059494 563165522 /nfs/dbraw/zinc/16/55/22/563165522.db2.gz PQSJLIYTBHPCKI-UHFFFAOYSA-N 0 0 469.546 1.428 1 0 JDAFRN CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cc(-c4ccccc4)no3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000043119983 563167290 /nfs/dbraw/zinc/16/72/90/563167290.db2.gz OSAYTAVXTOPBDI-XUVXKRRUSA-N 0 0 455.423 1.641 1 0 JDAFRN [NH3+][C@@H](CC(=O)N1CCC[C@H]1C[N-]S(=O)(=O)CC(F)(F)F)Cc1cc(F)c(F)cc1F ZINC000043122841 563167710 /nfs/dbraw/zinc/16/77/10/563167710.db2.gz XDTTYXBUOAVNRJ-NEPJUHHUSA-N 0 0 461.428 1.837 1 0 JDAFRN O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@H](O)C1CCCCC1 ZINC000043201934 563168585 /nfs/dbraw/zinc/16/85/85/563168585.db2.gz JXWXHOVYQSEQNS-LWCVALJOSA-N 0 0 458.950 1.720 1 0 JDAFRN CC1=C(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])[C@H](c2cccc3nonc32)C([N+](=O)[O-])=C(C)C1 ZINC000043284978 563169176 /nfs/dbraw/zinc/16/91/76/563169176.db2.gz APSMAGORDNOCCD-HNNXBMFYSA-N 0 0 479.358 1.906 1 0 JDAFRN CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3cccc(CO[N+](=O)[O-])c3)CO[C@@H]21 ZINC000045245384 563181728 /nfs/dbraw/zinc/18/17/28/563181728.db2.gz CLPIZLXLFZHTJD-PLACYPQZSA-N 0 0 487.417 1.869 1 0 in-vivo JDAFRN O[C@@H]1[C@@H]2C[C@@H]2[C@@H](n2cnc3c2ncnc3NCc2cccc(I)c2)[C@@H]1O ZINC000045253852 563182218 /nfs/dbraw/zinc/18/22/18/563182218.db2.gz FKPGTHMEASTRAW-USNPWTNRSA-N 0 0 463.279 1.956 1 0 JDAFRN CCN(C(=O)CCCCCO[N+](=O)[O-])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000045259054 563183028 /nfs/dbraw/zinc/18/30/28/563183028.db2.gz NURFQAXKIXSLRE-AAEUAGOBSA-N 0 0 483.590 1.620 1 0 JDAFRN O=C(NCCCN1CCOCC1)c1c[nH]c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1=O ZINC000045320785 563188150 /nfs/dbraw/zinc/18/81/50/563188150.db2.gz LIQQNEJKALTYFG-UHFFFAOYSA-N 0 0 496.589 1.732 1 0 JDAFRN Cc1noc(C)c1-c1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1 ZINC000045339541 563191125 /nfs/dbraw/zinc/19/11/25/563191125.db2.gz RFGHVKZKQSVMMC-SFKBXODTSA-N 0 0 467.931 1.569 1 0 JDAFRN CCc1noc(C)c1-c1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1 ZINC000045339556 563191151 /nfs/dbraw/zinc/19/11/51/563191151.db2.gz DWTOONJKXGAOFC-QSWMPLQWSA-N 0 0 481.958 1.823 1 0 JDAFRN Cn1cccc1-c1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1 ZINC000045349731 563191661 /nfs/dbraw/zinc/19/16/61/563191661.db2.gz FZGPDMXXOBFICB-FTWQHDNSSA-N 0 0 451.932 1.303 1 0 JDAFRN Cc1c(C)c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@]4(C)CCCO4)CC3)c2)n[nH]c1=O ZINC000045354793 563192230 /nfs/dbraw/zinc/19/22/30/563192230.db2.gz NKATWYYGJVSWOO-XMMPIXPASA-N 0 0 456.518 1.970 1 0 JDAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3NCC2c3ccccc3Oc3ccccc32)[C@H](O)[C@@H]1O ZINC000048998275 563196604 /nfs/dbraw/zinc/19/66/04/563196604.db2.gz WMMRZGKUFUEPTA-UMCMBGNQSA-N 0 0 461.478 1.788 1 0 JDAFRN OC[C@H]1O[C@H](n2cnc3c2ncnc3NC(Cc2ccccc2)Cc2ccccc2)[C@H](O)[C@@H]1O ZINC000048999792 563196905 /nfs/dbraw/zinc/19/69/05/563196905.db2.gz ZYSYCMXJGKWGPG-DYZUWXGSSA-N 0 0 461.522 1.704 1 0 JDAFRN CC(CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)(c1ccccc1)c1ccccc1 ZINC000049000129 563196945 /nfs/dbraw/zinc/19/69/45/563196945.db2.gz CTKGLULWNDCXGV-UMCMBGNQSA-N 0 0 461.522 1.856 1 0 JDAFRN Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N[C@@H](Cc2ccccc2)c2ccccc2)n1 ZINC000049018355 563197452 /nfs/dbraw/zinc/19/74/52/563197452.db2.gz RAQWMGCBIFKBRZ-LBPXZUMPSA-N 0 0 462.510 1.416 1 0 JDAFRN O[C@H]1[C@H](n2cnc3c2ncnc3N[C@H]2CCOC2)O[C@H](CSc2ccc(F)cc2F)[C@H]1O ZINC000049020242 563197625 /nfs/dbraw/zinc/19/76/25/563197625.db2.gz GJLUJCRJDFVKER-NXDBGETFSA-N 0 0 465.482 1.717 1 0 JDAFRN CCCO[P@](=O)(OC[C@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OCC(Cl)(Cl)Cl ZINC000049020789 563197642 /nfs/dbraw/zinc/19/76/42/563197642.db2.gz RIORHCUGGPKZOH-DQVOMFQJSA-N 0 0 496.668 1.383 1 0 JDAFRN COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)/C=C/c1ccc(F)cc1 ZINC000049034057 563198346 /nfs/dbraw/zinc/19/83/46/563198346.db2.gz LXUQTSQBBKURHK-OOSHQQHJSA-N 0 0 471.485 1.066 1 0 JDAFRN O=c1[nH]c(=O)n([C@H]2C[C@H](n3cc(-c4ccccc4)nn3)[C@@H](CO)O2)cc1C=CBr ZINC000049069201 563201037 /nfs/dbraw/zinc/20/10/37/563201037.db2.gz DMKMKCDASKTBRN-GBTQTLIESA-N 0 0 460.288 1.682 1 0 JDAFRN Cc1cc(N2CCOCC2)cc2nc(-c3c(NCCn4cc(C(N)=O)cn4)cc[nH]c3=O)[nH]c21 ZINC000049070618 563201207 /nfs/dbraw/zinc/20/12/07/563201207.db2.gz UYXURDMCTIHUQQ-UHFFFAOYSA-N 0 0 462.514 1.471 1 0 JDAFRN CC(=O)c1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2 ZINC000049089030 563201777 /nfs/dbraw/zinc/20/17/77/563201777.db2.gz ZVEYLHVRYMGPSI-UHFFFAOYSA-N 0 0 460.542 1.773 1 0 JDAFRN OC[C@H]1O[C@H](n2cnc3c2nc(NCC2CCCCC2)nc3NC[C@H]2CCCO2)[C@H](O)[C@@H]1O ZINC000049089951 563202063 /nfs/dbraw/zinc/20/20/63/563202063.db2.gz UWVVIPGNQPKTNA-PJRJUOCSSA-N 0 0 462.551 1.021 1 0 JDAFRN Nc1nc(N[C@H](Cc2ccccc2)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049089989 563202075 /nfs/dbraw/zinc/20/20/75/563202075.db2.gz QIIRQHSENRAHLX-GJVLWDRHSA-N 0 0 462.510 1.416 1 0 JDAFRN OC[C@H]1O[C@H](n2cnc3c2nc(NCC2CCCCC2)nc3NC[C@@H]2CCCO2)[C@H](O)[C@@H]1O ZINC000049089950 563202079 /nfs/dbraw/zinc/20/20/79/563202079.db2.gz UWVVIPGNQPKTNA-KOQFQKTKSA-N 0 0 462.551 1.021 1 0 JDAFRN OC[C@H]1O[C@H](n2c3ncnc(SCc4ccccc4)c3nc2N2CCCCC2)[C@H](O)[C@@H]1O ZINC000049110968 563202262 /nfs/dbraw/zinc/20/22/62/563202262.db2.gz SMTOHAKZWXSJIZ-FLTJSSMESA-N 0 0 457.556 1.720 1 0 JDAFRN CC(=O)c1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2 ZINC000049112504 563202482 /nfs/dbraw/zinc/20/24/82/563202482.db2.gz BNGFMEOSJHFCLA-UHFFFAOYSA-N 0 0 460.542 1.773 1 0 JDAFRN CCOC(=O)/C=C/COC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1 ZINC000049112835 563202534 /nfs/dbraw/zinc/20/25/34/563202534.db2.gz RSTRJSQXQUFBME-LMOYIVCVSA-N 0 0 483.562 1.483 1 0 JDAFRN Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(NCC2c3ccccc3-c3ccccc32)n1 ZINC000049125154 563202974 /nfs/dbraw/zinc/20/29/74/563202974.db2.gz GEPIZLZKSWYIRT-ZDXOVATRSA-N 0 0 460.494 1.244 1 0 JDAFRN CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)CN1CCCCC1 ZINC000049762001 563203327 /nfs/dbraw/zinc/20/33/27/563203327.db2.gz PECXKKCVUYLETL-BSZJEPEUSA-N 0 0 471.550 1.750 1 0 JDAFRN CCOC(=O)c1cn(C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](SCC)[C@@H]2SCC)nn1 ZINC000053297458 563205687 /nfs/dbraw/zinc/20/56/87/563205687.db2.gz OGPFIBBEDQRVLM-DTZQCDIJSA-N 0 0 455.562 1.146 1 0 JDAFRN OC[C@H]1O[C@@H](c2nc(Br)c(Cc3ccc(Cl)cc3)s2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000058538455 563207037 /nfs/dbraw/zinc/20/70/37/563207037.db2.gz MBVODVDAQSXUMK-RGCYKPLRSA-N 0 0 450.738 1.665 1 0 JDAFRN Cc1nc2n(c(=O)c1CCN1CCN(C(=O)c3nn(C)cc3Br)CC1)CCCC2 ZINC000058583197 563207866 /nfs/dbraw/zinc/20/78/66/563207866.db2.gz KLCDMMMAPKLOJP-UHFFFAOYSA-N 0 0 463.380 1.385 1 0 JDAFRN CC(=O)OCCSC[C@H]1O[C@@H](n2cnc3c2ncnc3F)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000058598637 563208295 /nfs/dbraw/zinc/20/82/95/563208295.db2.gz RRCMSICMNKEGDN-SCFUHWHPSA-N 0 0 456.452 1.023 1 0 JDAFRN Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(C[C@H](O)CN1CCOCC1)CC2 ZINC000059084800 563208847 /nfs/dbraw/zinc/20/88/47/563208847.db2.gz WUWVRXPSSGTMJL-CJMVGXJBSA-N 0 0 454.502 1.646 1 0 JDAFRN COc1ccc(Cn2c(=O)c3cc(OCCO)ccc3n(C3CCN(C=O)CC3)c2=O)cc1OC ZINC000059224510 563208962 /nfs/dbraw/zinc/20/89/62/563208962.db2.gz JKZVJVFSFVPQIX-UHFFFAOYSA-N 0 0 483.521 1.393 1 0 JDAFRN CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCCN1CCN(c2ccccc2)CC1 ZINC000059833484 563209314 /nfs/dbraw/zinc/20/93/14/563209314.db2.gz RNGWCRYKZICRMB-FQEVSTJZSA-N 0 0 450.630 1.989 3 0 aggregator JDAFRN OC[C@@H]1CN(Cc2cccnc2)C[C@H](n2cnc3c2ncnc3N2CCN(c3ccccc3)CC2)O1 ZINC000061906124 563210422 /nfs/dbraw/zinc/21/04/22/563210422.db2.gz MNLAATHBFHYXDQ-XZOQPEGZSA-N 0 0 486.580 1.940 3 0 JDAFRN COc1cc(CN2C[C@H](n3cnc4c3ncnc4N(C)C)O[C@H](CO)C2)cc(OC)c1OC ZINC000061907792 563210665 /nfs/dbraw/zinc/21/06/65/563210665.db2.gz DHWKSDGQPLHNSY-MAUKXSAKSA-N 0 0 458.519 1.310 3 0 JDAFRN CCc1nc2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)cn2c1N(CC)CCOC ZINC000061908965 563210851 /nfs/dbraw/zinc/21/08/51/563210851.db2.gz HFADYCOCHQSXKR-UHFFFAOYSA-N 0 0 451.593 1.477 3 0 JDAFRN CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccc(F)cc1 ZINC000061920933 563210853 /nfs/dbraw/zinc/21/08/53/563210853.db2.gz RFFAIABWVNBNPH-LJQANCHMSA-N 0 0 460.550 1.375 3 0 JDAFRN CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4nnco4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O ZINC000101014249 581096546 /nfs/dbraw/zinc/09/65/46/581096546.db2.gz ZTJUBPXNBSLSGL-WZONZLPQSA-N 0 0 466.450 1.626 1 0 JDAFRN CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4cn[nH]c4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O ZINC000101011684 581096558 /nfs/dbraw/zinc/09/65/58/581096558.db2.gz TUUOOTOFTLPOMW-GBXCKJPGSA-N 0 0 464.478 1.966 1 0 JDAFRN CC1(C)CC(=O)C[C@]2(C)[C@@H]1CCC1=C[C@@](C)([C@H](O)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@H]12 ZINC000095914105 291452984 /nfs/dbraw/zinc/45/29/84/291452984.db2.gz DIPRMKAQCVMIER-IYZKWZJWSA-N 0 0 482.614 1.312 1 0 biogenic,in-vitro JDAFRN CCOC(=O)CCc1cc2ccoc2c(OC2CCCCC2)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000085567368 291455565 /nfs/dbraw/zinc/45/55/65/291455565.db2.gz QZKHFJYCYJKECK-VGKUOYCKSA-N 0 0 494.537 1.819 1 0 biogenic,in-vitro JDAFRN CCOC[C@@H]1C(=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000095911204 291455746 /nfs/dbraw/zinc/45/57/46/291455746.db2.gz PZNIBXKWESNOBG-YMGMISRUSA-N 0 0 494.581 1.614 1 0 biogenic,in-vitro JDAFRN COc1cc2cc(C)c(C(=O)C3CCCC3)c(O)c2c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000085592557 291460069 /nfs/dbraw/zinc/46/00/69/291460069.db2.gz MITVRUPRHLDDOO-RMAPMBFVSA-N 0 0 462.495 1.414 1 0 biogenic,in-vitro JDAFRN COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c3c(c2c1)C=C[C@H]1CCC[C@@H]31 ZINC000085592495 291460072 /nfs/dbraw/zinc/46/00/72/291460072.db2.gz UQFPWKNAEOHELC-IRLLUHKESA-N 0 0 486.517 1.846 1 0 biogenic,in-vitro JDAFRN COc1ccc(CCNC(=O)CCCn2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1OC ZINC000004004992 194368988 /nfs/dbraw/zinc/36/89/88/194368988.db2.gz DAEPDFAXSYAPQA-UHFFFAOYSA-N 0 0 471.510 1.863 3 0 JDAFRN CCOC(=O)[C@@H]1CCCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)C1 ZINC000004101569 194377527 /nfs/dbraw/zinc/37/75/27/194377527.db2.gz WBLRALFUYNJDMQ-MRXNPFEDSA-N 0 0 475.567 1.738 3 0 JDAFRN CCOC(=O)N1CCN(C(=O)COc2ccc3c(c2)C(=O)CC2(CCN(C(C)=O)CC2)O3)CC1 ZINC000004104033 194378122 /nfs/dbraw/zinc/37/81/22/194378122.db2.gz ZYELQBWNTCMLJF-UHFFFAOYSA-N 0 0 473.526 1.712 3 0 JDAFRN C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F ZINC000009438571 194783671 /nfs/dbraw/zinc/78/36/71/194783671.db2.gz XPZWMJRAJFAMQJ-KHYOSLBOSA-N 0 0 456.536 1.944 1 0 JDAFRN C[C@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C)c1ccccc1 ZINC000009961209 195039429 /nfs/dbraw/zinc/03/94/29/195039429.db2.gz MKGOOJCDIYMMAB-HNAYVOBHSA-N 0 0 470.551 1.268 3 0 JDAFRN CC(=O)OCC1=C2[C@@H](OC(=O)C(C)C)C[C@]3(C)[C@H]4[C@@H]([C@]23OC1=O)[C@](C)(O)C[C@@H]4OC(C)=O ZINC000139436311 560045368 /nfs/dbraw/zinc/04/53/68/560045368.db2.gz LEQKHWHPMAQKDQ-KZXBLOGJSA-N 0 0 450.484 1.452 1 0 biogenic JDAFRN COC[C@@H]1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)[C@@H]3OC(C)=O ZINC000095919443 560054489 /nfs/dbraw/zinc/05/44/89/560054489.db2.gz LGYVCJVGNSUTKP-ZWUQEJOOSA-N 0 0 466.571 1.886 1 0 biogenic,in-vitro JDAFRN COc1cc2c(=O)cc(-c3cccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c3)oc2c2ccoc21 ZINC000095914501 560055634 /nfs/dbraw/zinc/05/56/34/560055634.db2.gz BCMOCRMQUUKQHC-TVJXPIDLSA-N 0 0 470.430 1.394 1 0 biogenic,in-vitro JDAFRN COc1cc([C@H]2Oc3ccc(CCCO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O[C@@H]2CO)ccc1O ZINC000095913459 560056657 /nfs/dbraw/zinc/05/66/57/560056657.db2.gz HPDPYAHMPOJDTI-BEKQIUROSA-N 0 0 492.521 1.051 1 0 biogenic,in-vitro JDAFRN OC[C@H]1O[C@@H](Oc2ccc3cc2Oc2ccc(cc2)CCCC[C@H](O)CC3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095908894 560057718 /nfs/dbraw/zinc/05/77/18/560057718.db2.gz JTRDCQXYJNZURE-BVLUCXKNSA-N 0 0 460.523 1.678 1 0 biogenic,in-vitro JDAFRN COc1cc2c(cc1OC)[C@@H]1COc3cc(O[C@@H]4C[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@@H]1O2 ZINC000095910754 560058401 /nfs/dbraw/zinc/05/84/01/560058401.db2.gz CUUYIHVPXTUHEO-NKOFZWFESA-N 0 0 460.479 1.156 1 0 biogenic,in-vitro JDAFRN CC[C@@H](C)CC/C=C/C(=O)N[C@H]1CCCNC(=O)[C@H](CC(C)C)NC(=O)C(=O)[C@H](C)NC1=O ZINC000003793829 560189542 /nfs/dbraw/zinc/18/95/42/560189542.db2.gz YNIGBMUXBCZRNQ-CGWFXPDQSA-N 0 0 464.607 1.368 1 0 in-vitro JDAFRN CC[C@H](C)CC/C=C/C(=O)N[C@H]1CCCNC(=O)[C@H](CC(C)C)NC(=O)C(=O)[C@H](C)NC1=O ZINC000013891700 560220909 /nfs/dbraw/zinc/22/09/09/560220909.db2.gz YNIGBMUXBCZRNQ-LFTBIQSZSA-N 0 0 464.607 1.368 1 0 in-vitro JDAFRN CC[C@]1(OC(=O)[C@H]([NH3+])CCC(=O)[O-])c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000003594212 562927347 /nfs/dbraw/zinc/92/73/47/562927347.db2.gz UISWBKFSNGHIFL-NSYGIPOTSA-N 0 0 477.473 1.823 1 0 JDAFRN O=C1O[C@@H]([C@H](O)Cn2ccc(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000003626400 562927429 /nfs/dbraw/zinc/92/74/29/562927429.db2.gz OBFNWLYGXWWMCZ-QUCCMNQESA-N 0 0 450.447 1.468 1 0 JDAFRN Cc1sc2ncn(CC(=O)N(C)Cc3ccccc3)c(=O)c2c1S(=O)(=O)N1CCOCC1 ZINC000003650454 562927648 /nfs/dbraw/zinc/92/76/48/562927648.db2.gz SGQDCTPNYWNAOS-UHFFFAOYSA-N 0 0 476.580 1.446 1 0 JDAFRN CONC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c21 ZINC000003648862 562927664 /nfs/dbraw/zinc/92/76/64/562927664.db2.gz RSEWOUYXBIWYRX-UHFFFAOYSA-N 0 0 452.442 1.766 1 0 JDAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(C[n+]4ccc(N5CCSCC5)cc4)cc3)C[C@H]12 ZINC000003788728 562928068 /nfs/dbraw/zinc/92/80/68/562928068.db2.gz BRBNANNDMOPFQT-NPFVIJTESA-O 0 0 466.583 1.983 1 0 JDAFRN CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@H]1CCCC[N@H+](C)CCCCCNC1=O)P(=O)([O-])[O-] ZINC000003800926 562928484 /nfs/dbraw/zinc/92/84/84/562928484.db2.gz MRSFIXXIBYAAQD-GBESFXJTSA-N 0 0 462.572 1.792 1 0 JDAFRN CNS(=O)(=O)Nc1ccc(-c2ccccc2)n(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)c1=O ZINC000003870911 562929673 /nfs/dbraw/zinc/92/96/73/562929673.db2.gz MYFMPKCOIMRDDD-QGZVFWFLSA-N 0 0 488.488 1.664 1 0 JDAFRN O=C([O-])[C@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CC[NH2+]CC2)C1)NC(=O)OCc1ccccc1 ZINC000003959380 562930994 /nfs/dbraw/zinc/93/09/94/562930994.db2.gz MUWWGBUXCFRNCO-RTWAWAEBSA-N 0 0 488.585 1.501 1 0 in-vivo JDAFRN C[C@@H]1COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)COC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000003965039 562931161 /nfs/dbraw/zinc/93/11/61/562931161.db2.gz JFXCLQQSNIYFCK-UBBRYJJRSA-N 0 0 466.534 1.814 1 0 JDAFRN CCCC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O ZINC000004144453 562932574 /nfs/dbraw/zinc/93/25/74/562932574.db2.gz ISHJBUDZMOAMBR-FQEVSTJZSA-N 0 0 452.533 1.147 3 0 JDAFRN O=C(COC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)N[C@@H]1CCCc2ccccc21 ZINC000004167005 562932620 /nfs/dbraw/zinc/93/26/20/562932620.db2.gz XRYCEPGPTQDQPO-LJQANCHMSA-N 0 0 474.535 1.863 3 0 JDAFRN O=C(CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccccc1 ZINC000004400733 562933347 /nfs/dbraw/zinc/93/33/47/562933347.db2.gz DSJBCAZKAGRZFZ-LJQANCHMSA-N 0 0 493.607 1.936 3 0 JDAFRN CC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(CCO)C(=O)c1snc(C(N)=O)c1N ZINC000006074446 562936748 /nfs/dbraw/zinc/93/67/48/562936748.db2.gz RAGZXZUUMWGMBQ-CQSZACIVSA-N 0 0 453.952 1.568 3 0 JDAFRN CC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(CCO)C(=O)c1snc(C(N)=O)c1N ZINC000006074850 562936825 /nfs/dbraw/zinc/93/68/25/562936825.db2.gz RAGZXZUUMWGMBQ-AWEZNQCLSA-N 0 0 453.952 1.568 3 0 JDAFRN C[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2 ZINC000006550684 562937571 /nfs/dbraw/zinc/93/75/71/562937571.db2.gz XMKNRVHIPPOVTD-LLVKDONJSA-N 0 0 459.528 1.690 3 0 JDAFRN CC[C@@H](C)NC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1 ZINC000006577124 562937639 /nfs/dbraw/zinc/93/76/39/562937639.db2.gz GHPJRKRLBSMRLP-AUUYWEPGSA-N 0 0 458.540 1.172 3 0 JDAFRN O=C(NCCCN1CCN(c2ccccc2F)CC1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 ZINC000006577025 562937643 /nfs/dbraw/zinc/93/76/43/562937643.db2.gz HCBHJWBMCIZFIX-GOSISDBHSA-N 0 0 478.594 1.278 3 0 aggregator JDAFRN CN(CC(=O)N1CC=C(c2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000006577165 562937656 /nfs/dbraw/zinc/93/76/56/562937656.db2.gz NLFYOTNWBTVGLF-UHFFFAOYSA-N 0 0 482.562 1.174 3 0 JDAFRN CC[C@H](C)NC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1 ZINC000006577125 562937661 /nfs/dbraw/zinc/93/76/61/562937661.db2.gz GHPJRKRLBSMRLP-IFXJQAMLSA-N 0 0 458.540 1.172 3 0 JDAFRN O=C(NC[C@@H]1CCCO1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000006577838 562937880 /nfs/dbraw/zinc/93/78/80/562937880.db2.gz FXYPFPLLQKDSMF-GHTZIAJQSA-N 0 0 457.552 1.756 3 0 aggregator JDAFRN Cc1cc2[nH]nc(CCc3ccc4occc4c3)c2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000006718935 562938283 /nfs/dbraw/zinc/93/82/83/562938283.db2.gz RSMGWKFSAMCVKP-PFKOEMKTSA-N 0 0 454.479 1.581 1 0 JDAFRN CCC(=O)[C@]12O[C@]3([C@@H]4C(=O)OCC[C@@H]41)N(C2=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(C)N3CC ZINC000008018891 562938505 /nfs/dbraw/zinc/93/85/05/562938505.db2.gz MGZXRQLZGGIKLA-CMYAPSMBSA-N 0 0 468.506 1.934 1 0 JDAFRN CCOC(=O)c1cccc(S(=O)(=O)N(CCO)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)c1 ZINC000008586261 562940876 /nfs/dbraw/zinc/94/08/76/562940876.db2.gz HZGWLYSSDPCHAG-UHFFFAOYSA-N 0 0 490.534 1.905 3 0 JDAFRN COc1ccc(-n2c(=O)c3c(c4cc(OC)ccc4n3C)n(CC(=O)NC[C@@H]3CCCO3)c2=O)cc1 ZINC000008591521 562942880 /nfs/dbraw/zinc/94/28/80/562942880.db2.gz WVRVEALVWHJXBI-IBGZPJMESA-N 0 0 492.532 1.957 1 0 JDAFRN COc1ccc(Cl)cc1NC(=O)Cn1nnc(C(=O)NCc2ccc3c(c2)OCO3)c1N ZINC000008595312 562943833 /nfs/dbraw/zinc/94/38/33/562943833.db2.gz RVDDQGWQONGYOM-UHFFFAOYSA-N 0 0 458.862 1.820 3 0 aggregator JDAFRN COc1cccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1 ZINC000008604372 562946331 /nfs/dbraw/zinc/94/63/31/562946331.db2.gz AKKOWXCQWLIXDN-GOSISDBHSA-N 0 0 472.523 1.038 3 0 JDAFRN O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2ccccc2)CC1 ZINC000008671958 562949732 /nfs/dbraw/zinc/94/97/32/562949732.db2.gz GDLXTZXKAXNUJM-UHFFFAOYSA-N 0 0 470.551 1.728 3 0 JDAFRN CCC1=C2CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2[C@@]2(C)C(=O)N(CC(=O)OC)C(=O)N2C1=O ZINC000008679974 562950745 /nfs/dbraw/zinc/95/07/45/562950745.db2.gz SABNTEOZIINOGX-GSONXBCMSA-N 0 0 479.489 1.645 1 0 JDAFRN COc1ccc(C(=O)N2C[C@@]3(CC(c4ccc(Cl)cc4)=NO3)C[C@H]2C(=O)NCC(N)=O)cc1 ZINC000008691384 562954062 /nfs/dbraw/zinc/95/40/62/562954062.db2.gz WOFSSZFZDLZPHU-WMZHIEFXSA-N 0 0 470.913 1.728 3 0 JDAFRN CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3Cl)C2)CC1 ZINC000008812141 562954966 /nfs/dbraw/zinc/95/49/66/562954966.db2.gz YFXAWANEBVSIFE-KRWDZBQOSA-N 0 0 472.995 1.687 3 0 JDAFRN COCCN(CCNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)Cc1ccco1 ZINC000009530035 562956519 /nfs/dbraw/zinc/95/65/19/562956519.db2.gz LOYJTPWEQUHBBL-PMACEKPBSA-N 0 0 492.623 1.838 3 0 JDAFRN C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)C=Cc3ccccc3)CC1)C2=O ZINC000009730327 562956897 /nfs/dbraw/zinc/95/68/97/562956897.db2.gz DADIWRIJMWRULY-GQJIHHAPSA-N 0 0 474.583 1.632 3 0 JDAFRN Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CNC(=O)c3ccccc3)CC2)c(C)c1 ZINC000010021133 562957129 /nfs/dbraw/zinc/95/71/29/562957129.db2.gz KFSHZSORLCJMBW-UHFFFAOYSA-N 0 0 473.551 1.110 3 0 JDAFRN COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CC(C(=O)NCCc1c[nH]cn1)=NO2 ZINC000013308551 562961920 /nfs/dbraw/zinc/96/19/20/562961920.db2.gz MDUQIEXQKMPARD-ZFWWWQNUSA-N 0 0 476.125 1.490 1 0 in-vivo JDAFRN NC(=O)[C@H]1C[C@]2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)c1ccccc1 ZINC000013478756 562967348 /nfs/dbraw/zinc/96/73/48/562967348.db2.gz RZQYWJQMZSMMRK-RQBNJVACSA-N 0 0 475.505 1.167 3 0 JDAFRN CCCCCC(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1 ZINC000013478603 562967355 /nfs/dbraw/zinc/96/73/55/562967355.db2.gz RNSCEUMVUUXCPQ-ROMRWMGNSA-N 0 0 469.542 1.433 3 0 JDAFRN Nc1cc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)ccc1Cl ZINC000013487244 562967664 /nfs/dbraw/zinc/96/76/64/562967664.db2.gz FTZLMZGSZMKQFI-UHFFFAOYSA-N 0 0 470.902 1.860 1 0 JDAFRN Cc1ccc(S(=O)(=O)c2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2N)cc1 ZINC000013489219 562968472 /nfs/dbraw/zinc/96/84/72/562968472.db2.gz CSIQCPWSVYQHRQ-UHFFFAOYSA-N 0 0 455.540 1.482 1 0 JDAFRN Cc1cc(S(=O)(=O)Cc2ccccc2)c(N)c(=O)n1CC(=O)NCc1ccc(N)nc1C ZINC000013489217 562968480 /nfs/dbraw/zinc/96/84/80/562968480.db2.gz PHRWYOPYWKQSEZ-UHFFFAOYSA-N 0 0 455.540 1.315 1 0 JDAFRN COc1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O ZINC000013490003 562969062 /nfs/dbraw/zinc/96/90/62/562969062.db2.gz KYBQSIXBWBXIFN-UHFFFAOYSA-N 0 0 460.428 1.838 1 0 JDAFRN Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N[C@@H](Cc2ccccc2)C(=O)C2=NCCO2)c1=O ZINC000013532710 562972341 /nfs/dbraw/zinc/97/23/41/562972341.db2.gz LIGWYZKGLKGVSK-IBGZPJMESA-N 0 0 463.469 1.357 1 0 JDAFRN Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N[C@H](Cc2ccccc2)C(=O)C2=NCCO2)c1=O ZINC000013532716 562972358 /nfs/dbraw/zinc/97/23/58/562972358.db2.gz LIGWYZKGLKGVSK-LJQANCHMSA-N 0 0 463.469 1.357 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCc2n[nH]cc2C1 ZINC000013539162 562973007 /nfs/dbraw/zinc/97/30/07/562973007.db2.gz LYPXTOYIQIFYBR-SFHVURJKSA-N 0 0 455.540 1.495 1 0 JDAFRN CCOC(=O)[C@H]1N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1 ZINC000013556406 562973816 /nfs/dbraw/zinc/97/38/16/562973816.db2.gz NPUUDVQFAQJYMJ-MUGJNUQGSA-N 0 0 459.543 1.155 1 0 JDAFRN COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000013559786 562975129 /nfs/dbraw/zinc/97/51/29/562975129.db2.gz DPVFGCGWVDNSQT-OLZOCXBDSA-N 0 0 484.527 1.361 1 0 JDAFRN COC(=O)[C@@H]1CSCc2c(O)ccc(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000013559776 562975133 /nfs/dbraw/zinc/97/51/33/562975133.db2.gz HYDZSNMUPXAIDJ-KBPBESRZSA-N 0 0 468.528 1.655 1 0 JDAFRN COC(=O)[C@@H]1CSCc2c(OC)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000013559781 562975141 /nfs/dbraw/zinc/97/51/41/562975141.db2.gz MIWKALBMBPFPLO-KBPBESRZSA-N 0 0 498.554 1.664 1 0 JDAFRN Cc1cc(C)[n+](-c2ccc(S(=O)(=O)[N-]c3nnc(S(N)(=O)=O)s3)cc2)c(C)c1C ZINC000013560665 562975391 /nfs/dbraw/zinc/97/53/91/562975391.db2.gz ORYVQNZEUSJYKM-UHFFFAOYSA-N 0 0 454.579 1.497 1 0 JDAFRN C[C@]1(O)[C@@H](O)[C@H](n2cnc3c2ncnc3NCc2cccc(I)c2)O[C@@H]1CO ZINC000013610746 562979335 /nfs/dbraw/zinc/97/93/35/562979335.db2.gz PHJVRZRTVOISSE-KBEZCGTCSA-N 0 0 497.293 1.045 1 0 JDAFRN COc1cc(S(=O)(=O)c2nc3c(ncnc3N)n2CCOC(C)C)cc(OC)c1OC ZINC000013642855 562980400 /nfs/dbraw/zinc/98/04/00/562980400.db2.gz GJEOVLOAQBMXCG-UHFFFAOYSA-N 0 0 451.505 1.692 1 0 JDAFRN CC(=O)OCCN1C(=O)c2c(c(C(C)C)nc3ccc(S(=O)(=O)N4CCOCC4)cc23)C1=O ZINC000013644548 562980631 /nfs/dbraw/zinc/98/06/31/562980631.db2.gz IONOTTKMCUPROZ-UHFFFAOYSA-N 0 0 475.523 1.538 1 0 JDAFRN CCCOc1ccc2c(c1)[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CCC2 ZINC000013649509 562981002 /nfs/dbraw/zinc/98/10/02/562981002.db2.gz KBFKVYVKGVMQFS-GJVLWDRHSA-N 0 0 455.515 1.716 1 0 JDAFRN O=C1CC2(CC[C@@H](O)C2)CC(=O)N1CC[C@@H](O)CN1CCN(c2nsc3ccccc32)CC1 ZINC000013650177 562981198 /nfs/dbraw/zinc/98/11/98/562981198.db2.gz FEPIVRHFKXOYNY-QZTJIDSGSA-N 0 0 472.611 1.850 1 0 JDAFRN CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3Nc4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000013656306 562981843 /nfs/dbraw/zinc/98/18/43/562981843.db2.gz IHQJTBZQGYIZJE-ODIUBACGSA-N 0 0 457.439 1.135 3 0 JDAFRN CCNC(=O)[C@H]1S[C@@H](n2cnc3c2nc(Cl)nc3NCc2ccccc2C)[C@H](O)[C@@H]1O ZINC000013678679 562983837 /nfs/dbraw/zinc/98/38/37/562983837.db2.gz USHRPXXEHVORLX-QCUYGVNKSA-N 0 0 462.963 1.872 1 0 JDAFRN CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)ccc(NS(N)(=O)=O)c1=O)C(=O)C(F)(F)F ZINC000013738742 562986598 /nfs/dbraw/zinc/98/65/98/562986598.db2.gz YGKAYCUQLTYXSM-INIZCTEOSA-N 0 0 474.461 1.403 1 0 JDAFRN CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(C)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F ZINC000013747019 562988198 /nfs/dbraw/zinc/98/81/98/562988198.db2.gz XXNQRMGSCMZMGD-MRXNPFEDSA-N 0 0 478.427 1.328 1 0 JDAFRN CC(C)[C@H](NC(=O)Cn1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F ZINC000013746997 562988292 /nfs/dbraw/zinc/98/82/92/562988292.db2.gz DGWKCZNPZPEOIK-KRWDZBQOSA-N 0 0 492.454 1.366 1 0 JDAFRN CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(C)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F ZINC000013747021 562988385 /nfs/dbraw/zinc/98/83/85/562988385.db2.gz XXNQRMGSCMZMGD-INIZCTEOSA-N 0 0 478.427 1.328 1 0 JDAFRN NC(=[NH2+])c1ccc(C2=NO[C@@H](CC(=O)N[C@@H](CC(=O)[O-])C(=O)NC3C4CC5CC(C4)CC3C5)C2)cc1 ZINC000013763232 562990373 /nfs/dbraw/zinc/99/03/73/562990373.db2.gz ORUVMYFFAUIEFT-BPFKUVPWSA-N 0 0 495.580 1.754 1 0 JDAFRN CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)C(F)(F)F)C(C)C)C(C)C ZINC000013775839 562990809 /nfs/dbraw/zinc/99/08/09/562990809.db2.gz MMEHWUPKYUPQJD-IWCQGFGOSA-N 0 0 494.555 1.455 1 0 JDAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3NC(=O)Nc2cccc(Cl)c2)[C@H](O)[C@@H]1O ZINC000013780812 562991981 /nfs/dbraw/zinc/99/19/81/562991981.db2.gz AKCBRQLOMNHFCW-PFHKOEEOSA-N 0 0 496.311 1.532 1 0 JDAFRN CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1 ZINC000013797476 562993452 /nfs/dbraw/zinc/99/34/52/562993452.db2.gz XAOLPFIGHNKLKC-ACRUOGEOSA-N 0 0 485.606 1.910 1 0 JDAFRN CS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CC[NH2+]CC3)sc2s1)C(=O)[O-] ZINC000013798410 562993566 /nfs/dbraw/zinc/99/35/66/562993566.db2.gz HGYIWRMPHPLVET-AWEZNQCLSA-N 0 0 459.615 1.627 1 0 JDAFRN OC[C@H]1C[C@@H](n2cnc3c2ncnc3NCc2cccc(I)c2)[C@H](O)[C@@H]1O ZINC000013808606 562995588 /nfs/dbraw/zinc/99/55/88/562995588.db2.gz JIBVHQBGLJITFH-CUBALJKWSA-N 0 0 481.294 1.318 1 0 JDAFRN CC(C)C[C@H](NC(=O)COc1ccccc1Cc1ccccc1)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819223 562997149 /nfs/dbraw/zinc/99/71/49/562997149.db2.gz YMYGKHWZVMKILN-RLSLOFABSA-N 0 0 454.523 1.937 1 0 JDAFRN Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N[C@H](Cc2ccccc2)c2ccccc2)n1 ZINC000013834777 563001081 /nfs/dbraw/zinc/00/10/81/563001081.db2.gz RAQWMGCBIFKBRZ-GJVLWDRHSA-N 0 0 462.510 1.416 1 0 JDAFRN Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N[C@@H](Cc2ccccc2)c2ccccc2)n1 ZINC000013834776 563001097 /nfs/dbraw/zinc/00/10/97/563001097.db2.gz RAQWMGCBIFKBRZ-GMDRLUGNSA-N 0 0 462.510 1.416 1 0 JDAFRN O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)c1cccc(Br)c1 ZINC000013860410 563002087 /nfs/dbraw/zinc/00/20/87/563002087.db2.gz VIIBFNSTQHYTFU-UHFFFAOYSA-N 0 0 452.330 1.478 1 0 JDAFRN NS(=O)(=O)c1cc(N2CCN(C[C@@H](O)COc3cccc4c3CCC(=O)N4)CC2)ccc1Cl ZINC000013861221 563002372 /nfs/dbraw/zinc/00/23/72/563002372.db2.gz HNDXPQRTWBTPFI-MRXNPFEDSA-N 0 0 495.001 1.434 1 0 JDAFRN CCN1C(=O)N(CC(=O)N[C@@H](CC(=O)[O-])c2ccccc2)C(=O)[C@@]1(C)c1ccc(C(N)=[NH2+])cc1 ZINC000013862524 563002860 /nfs/dbraw/zinc/00/28/60/563002860.db2.gz ZOGXUAUDJURMAM-MHECFPHRSA-N 0 0 465.510 1.802 1 0 JDAFRN C[C@]1(c2ccc(C(N)=[NH2+])cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)[O-])C23CC4CC(CC(C4)C2)C3)C1=O ZINC000013862523 563002911 /nfs/dbraw/zinc/00/29/11/563002911.db2.gz LFFLHAXXWGWUHJ-QUAQUPHOSA-N 0 0 495.580 1.914 1 0 JDAFRN COC[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cccc(I)c2)[C@H](O)[C@@H]1O ZINC000013863888 563003651 /nfs/dbraw/zinc/00/36/51/563003651.db2.gz QFZYZNWVNVQKTI-SCFUHWHPSA-N 0 0 497.293 1.309 1 0 JDAFRN COCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1 ZINC000013981589 563005243 /nfs/dbraw/zinc/00/52/43/563005243.db2.gz PMEQLUMDXFJNRY-SFTDATJTSA-N 0 0 491.585 1.366 1 0 in-vitro JDAFRN Cc1nn(C)c(C)c1N1C(=O)c2c(c3cc(S(=O)(=O)N4CCOCC4)ccc3nc2C)C1=O ZINC000014947217 563006832 /nfs/dbraw/zinc/00/68/32/563006832.db2.gz FYZAYXXQYNGFKX-UHFFFAOYSA-N 0 0 469.523 1.715 1 0 investigational JDAFRN COCCNS(=O)(=O)c1ccc2nc(C)c3c(c2c1)C(=O)N(c1c(C)nn(C)c1C)C3=O ZINC000014947214 563006890 /nfs/dbraw/zinc/00/68/90/563006890.db2.gz VDQMQMRHYSDLAH-UHFFFAOYSA-N 0 0 457.512 1.619 1 0 JDAFRN C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3cc(Cl)ccc3s2)C1=O ZINC000014950088 563007046 /nfs/dbraw/zinc/00/70/46/563007046.db2.gz LTJNKFUIOOJXNJ-WFASDCNBSA-N 0 0 471.988 1.681 1 0 in-vivo JDAFRN CCC[C@H](NC(=O)[C@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O ZINC000014965785 563009155 /nfs/dbraw/zinc/00/91/55/563009155.db2.gz XWQBVLITARLWBM-YXISZKLHSA-N 0 0 494.633 1.748 1 0 JDAFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)N1CCCC1 ZINC000015935146 563011948 /nfs/dbraw/zinc/01/19/48/563011948.db2.gz XJCAKBVVAVMNFW-NXNFSMPISA-N 0 0 475.586 1.219 3 0 JDAFRN CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)NC1CCCCC1 ZINC000015935317 563011953 /nfs/dbraw/zinc/01/19/53/563011953.db2.gz MUCLWYICMZDVOR-HVMFNXBNSA-N 0 0 453.580 1.309 3 0 JDAFRN CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3Cl)C2)CC1 ZINC000015936752 563012176 /nfs/dbraw/zinc/01/21/76/563012176.db2.gz YFXAWANEBVSIFE-QGZVFWFLSA-N 0 0 472.995 1.687 3 0 JDAFRN COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(C)[C@H]2C1=O ZINC000015941171 563012436 /nfs/dbraw/zinc/01/24/36/563012436.db2.gz YFLRSWLXUUCLNW-QTDDQOEGSA-N 0 0 479.489 1.047 3 0 JDAFRN CN1C(=O)[C@H]2[C@@H](C3CC3)N3C(=O)CN(Cc4ccccn4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O ZINC000015941152 563012477 /nfs/dbraw/zinc/01/24/77/563012477.db2.gz SQIIUBQHSCAUQD-PIXQIBFHSA-N 0 0 458.518 1.257 3 0 JDAFRN O=C(OCCN1C(=O)c2ccccc2C1=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000015981798 563012847 /nfs/dbraw/zinc/01/28/47/563012847.db2.gz CPHOVWSNRJFISA-RDTXWAMCSA-N 0 0 478.910 1.303 3 0 JDAFRN Cc1c2cc(S(=O)(=O)N3CCOCC3)ccc2oc1C(=O)NCCCN1CCOCC1 ZINC000020115835 563015745 /nfs/dbraw/zinc/01/57/45/563015745.db2.gz MFLYWNQNEVIRPU-UHFFFAOYSA-N 0 0 451.545 1.214 3 0 JDAFRN CCOC(=O)CN1CCN(C[C@H]2CN(c3ccc(C(=N)NC(=O)c4cccnc4)cc3)C(=O)O2)CC1 ZINC000022448540 563017087 /nfs/dbraw/zinc/01/70/87/563017087.db2.gz NYDNJQZAPVYJCC-NRFANRHFSA-N 0 0 494.552 1.343 1 0 JDAFRN CCOC(=O)C1=NO[C@]2(C(=O)CO)[C@H]1C[C@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C ZINC000025993542 563021125 /nfs/dbraw/zinc/02/11/25/563021125.db2.gz PKNLYAAUFTXMLE-HYRRHBBQSA-N 0 0 475.513 1.833 1 0 JDAFRN CCc1ccc(C(=O)N[C@@H](CNC(=O)C[C@H]2CC(c3ccc(C(N)=[NH2+])cc3)=NO2)C(=O)[O-])cc1 ZINC000026179085 563023661 /nfs/dbraw/zinc/02/36/61/563023661.db2.gz ZEWQMOVZXGPXLI-QUCCMNQESA-N 0 0 465.510 1.416 1 0 JDAFRN O=C(CN1C(=O)[C@H](NC(=O)Oc2ccc(Cl)cc2)CS1(=O)=O)OCc1ccccc1 ZINC000026183468 563023986 /nfs/dbraw/zinc/02/39/86/563023986.db2.gz QFANGMQAGYGCML-MRXNPFEDSA-N 0 0 452.872 1.712 1 0 JDAFRN CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cc[nH]n1)C3)N(C)C(C)=O ZINC000026281607 563025414 /nfs/dbraw/zinc/02/54/14/563025414.db2.gz YLURGAMADJTZDV-JNHSIYEJSA-N 0 0 494.596 1.308 1 0 JDAFRN O=C([O-])[C@@H]1[C@@H](CC2CC[NH2+]CC2)C(=O)N1C(=O)N1CCN(C(=O)c2cc3ccccc3o2)CC1 ZINC000026375978 563026141 /nfs/dbraw/zinc/02/61/41/563026141.db2.gz HMLANHPVUFCJDC-XLIONFOSSA-N 0 0 468.510 1.612 1 0 JDAFRN CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CO ZINC000026384684 563026985 /nfs/dbraw/zinc/02/69/85/563026985.db2.gz IBPJLRLFYIMNTA-LEAZDLGRSA-N 0 0 465.591 1.511 1 0 JDAFRN COC(=O)[C@H](CCS(C)(=O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000026576264 563030612 /nfs/dbraw/zinc/03/06/12/563030612.db2.gz BOLHVRLQFPOVLP-PMACEKPBSA-N 0 0 476.551 1.617 1 0 JDAFRN CC(C)COC(=O)N[C@@H](CNC(=O)[C@@H]1CCCn2c(/C=C/C3CC[NH2+]CC3)nnc21)C(=O)[O-] ZINC000026579894 563031369 /nfs/dbraw/zinc/03/13/69/563031369.db2.gz AFJXMMWPBLETCO-WBXGCANISA-N 0 0 462.551 1.120 1 0 JDAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(OCCF)no4)CC3)c(F)c2)C(=O)O1 ZINC000026642158 563031555 /nfs/dbraw/zinc/03/15/55/563031555.db2.gz REOQJRSWFBOGLC-INIZCTEOSA-N 0 0 493.467 1.586 1 0 JDAFRN CC(C)CNC(=O)CNC(=O)[C@@H](C)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C ZINC000026643188 563031681 /nfs/dbraw/zinc/03/16/81/563031681.db2.gz JDTKSRJHALHMDY-SEDAZVQISA-N 0 0 498.709 1.980 1 0 JDAFRN OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3NN2CCC[C@@H](Sc3ccccc3)C2)[C@H](O)[C@@H]1O ZINC000026650345 563032062 /nfs/dbraw/zinc/03/20/62/563032062.db2.gz ZSCYGLKOOQLWEJ-CDUMDVBJSA-N 0 0 492.989 1.675 1 0 JDAFRN CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCc1c[nH]cn1 ZINC000026650492 563032069 /nfs/dbraw/zinc/03/20/69/563032069.db2.gz CWQIVKZLBLXURD-IRFCIJBXSA-N 0 0 458.625 1.239 1 0 JDAFRN COC(=O)N1c2c(ccc3c2OCO3)[C@@]23CC(=O)N(CCCC4=CC[C@]12[C@](O)(C(=O)OC)C4)C3=O ZINC000026659302 563032746 /nfs/dbraw/zinc/03/27/46/563032746.db2.gz MLORGIUPXVSKEY-SMIHKQSGSA-N 0 0 484.461 1.155 1 0 JDAFRN NC(=[NH2+])NCCC[C@H](NC(=O)OCCCCCn1cnc2c1ncnc2NC1CC1)C(=O)[O-] ZINC000026726510 563033993 /nfs/dbraw/zinc/03/39/93/563033993.db2.gz KOPOXTAILJWKQJ-AWEZNQCLSA-N 0 0 461.527 1.014 1 0 JDAFRN CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCn1c2ccccc2oc1=O ZINC000026837437 563036648 /nfs/dbraw/zinc/03/66/48/563036648.db2.gz MTGYKFBNMFMBRO-TWFHAPMSSA-N 0 0 496.545 1.342 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@@H]1CCc2sc(N)nc2C1 ZINC000026954676 563038015 /nfs/dbraw/zinc/03/80/15/563038015.db2.gz JOMXZQOFBIMUGB-MRXNPFEDSA-N 0 0 487.607 1.811 1 0 JDAFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCNS(=O)(=O)CCCOCCc1ccccc1)ccc2[O-] ZINC000026967950 563038276 /nfs/dbraw/zinc/03/82/76/563038276.db2.gz FZNJKQJMNONISU-UHFFFAOYSA-N 0 0 479.624 1.996 1 0 JDAFRN CCCCS(=O)(=O)Nc1ccc(C)n(CC(=O)N[C@H]2CCc3nc(N)sc3C2)c1=O ZINC000026976096 563038461 /nfs/dbraw/zinc/03/84/61/563038461.db2.gz PZQLJRYBVXYKEG-ZDUSSCGKSA-N 0 0 453.590 1.411 1 0 JDAFRN CC(C)CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)[C@@H](O)CC(N)=O)C(C)C)C(C)C ZINC000026997265 563038842 /nfs/dbraw/zinc/03/88/42/563038842.db2.gz OAKLHNQDDQMTRC-HRQSHJORSA-N 0 0 456.628 1.081 1 0 JDAFRN CC(C)=C[C@@H]1NC(=O)OC/C=C/c2cccc(c2)C(=O)O[C@H]2C=CC(=O)N3C[C@H](C[C@H]23)OC(=O)[C@@H]1O ZINC000027094224 563039764 /nfs/dbraw/zinc/03/97/64/563039764.db2.gz DKLRVWDJSWLJNU-FSRCHALLSA-N 0 0 496.516 1.743 1 0 JDAFRN CC(C)N1C(=O)c2ccccc2[C@@H](NC(=O)[C@H](C)NC(=O)Cc2cccc(F)c2)C(=O)N1C ZINC000027102808 563040013 /nfs/dbraw/zinc/04/00/13/563040013.db2.gz ILYYQGUBBTURQO-YCRPNKLZSA-N 0 0 454.502 1.968 1 0 JDAFRN CC(C)N1C(=O)c2ccccc2[C@H](NC(=O)[C@H](C)NC(=O)Cc2cccc(F)c2)C(=O)N1C ZINC000027102804 563040066 /nfs/dbraw/zinc/04/00/66/563040066.db2.gz ILYYQGUBBTURQO-BTYIYWSLSA-N 0 0 454.502 1.968 1 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C[C@@H](n2nnc3c2ncnc3N)CO1)Oc1ccccc1 ZINC000027105208 563040268 /nfs/dbraw/zinc/04/02/68/563040268.db2.gz PIXYRXCEJLPZNJ-IHUWEYOMSA-N 0 0 477.418 1.488 1 0 JDAFRN CCc1c2c(nc3ccc(O)cc31)-c1cc3c(c(=O)n1[C@H]2OCCO)COC(=O)[C@]3(O)CC ZINC000027197558 563041285 /nfs/dbraw/zinc/04/12/85/563041285.db2.gz PQFDUCYAUUCCIN-UPVQGACJSA-N 0 0 452.463 1.855 1 0 JDAFRN Nc1nc2ccc(NCc3ccc(C(=O)N[C@H](CCC[NH3+])C(=O)[O-])cc3)c(Cl)c2c(=O)[nH]1 ZINC000027405794 563043322 /nfs/dbraw/zinc/04/33/22/563043322.db2.gz GLAMSLVXQNHCMA-OAHLLOKOSA-N 0 0 458.906 1.693 1 0 JDAFRN CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(OC)OC ZINC000027416358 563043586 /nfs/dbraw/zinc/04/35/86/563043586.db2.gz PVWAECRYPMJXPR-QZTJIDSGSA-N 0 0 465.547 1.527 1 0 JDAFRN Nc1nc(C[C@@H]2O[C@H](CSc3ccccc3)[C@@H](O)[C@H]2O)nc(NC2Cc3ccccc3C2)n1 ZINC000027440714 563044398 /nfs/dbraw/zinc/04/43/98/563044398.db2.gz MOKIUIDJEICHMZ-YUVXSKOASA-N 0 0 465.579 1.857 1 0 JDAFRN COC(=O)c1ncc(NC2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)nc1N ZINC000027525034 563045483 /nfs/dbraw/zinc/04/54/83/563045483.db2.gz CUHFFZFIEUQPKK-UHFFFAOYSA-N 0 0 454.491 1.469 1 0 JDAFRN COc1cc2nc(N3CCN(S(=O)(=O)c4nonc4-c4ccccc4)CC3)nc(N)c2cc1OC ZINC000027555818 563046403 /nfs/dbraw/zinc/04/64/03/563046403.db2.gz UHBXIFBUPRBBAX-UHFFFAOYSA-N 0 0 497.537 1.790 1 0 JDAFRN CCOc1ccc(CCNC(=O)[C@H](CC(=O)[O-])NC(=O)CCCOc2ccc(C(N)=[NH2+])cc2)cc1 ZINC000027562978 563046988 /nfs/dbraw/zinc/04/69/88/563046988.db2.gz JCPOUQCQEJEVCB-NRFANRHFSA-N 0 0 484.553 1.847 1 0 JDAFRN COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5ccc(C(C)=O)cc5O4)CC3)nc(N)c2cc1OC ZINC000027651569 563048732 /nfs/dbraw/zinc/04/87/32/563048732.db2.gz MQOYDXBZVVBTKL-QFIPXVFZSA-N 0 0 493.520 1.920 1 0 JDAFRN CCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3OC)[C@@H](OC(=O)CCCC)[C@@H]1O ZINC000027703644 563049426 /nfs/dbraw/zinc/04/94/26/563049426.db2.gz ZIZLARCOOAGZAW-BQSVUJTJSA-N 0 0 450.492 1.929 1 0 JDAFRN COc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](O)[C@@H]1OC(=O)C(C)(C)C ZINC000027707181 563049619 /nfs/dbraw/zinc/04/96/19/563049619.db2.gz ORYGEISWBGGLNE-MBMVNNNZSA-N 0 0 450.492 1.640 1 0 JDAFRN COCCOCOCC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000027898523 563053090 /nfs/dbraw/zinc/05/30/90/563053090.db2.gz AUEXEZJNTMMGJV-DEOSSOPVSA-N 0 0 452.463 1.697 1 0 JDAFRN CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)C(=C3SCC(OC(C)=O)CS3)S(=O)(=O)[C@@H]12 ZINC000027900763 563053339 /nfs/dbraw/zinc/05/33/39/563053339.db2.gz UVBUJKCTJNSPSP-DKGPUHFJSA-N 0 0 491.609 1.795 1 0 JDAFRN CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)C(=C3SCC(OC(C)=O)CS3)S(=O)(=O)[C@H]12 ZINC000027900758 563053348 /nfs/dbraw/zinc/05/33/48/563053348.db2.gz UVBUJKCTJNSPSP-GRLMSTMOSA-N 0 0 491.609 1.795 1 0 JDAFRN Cc1cc(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O ZINC000027901790 563053420 /nfs/dbraw/zinc/05/34/20/563053420.db2.gz XLHFODLOPCHEPK-UHFFFAOYSA-N 0 0 455.540 1.701 1 0 JDAFRN CC[S@](=O)CC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 ZINC000028023025 563055421 /nfs/dbraw/zinc/05/54/21/563055421.db2.gz AKUWQGYPYIUYRE-SSEXGKCCSA-N 0 0 468.645 1.688 1 0 JDAFRN N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2ccc[n+]([O-])c2)cc1 ZINC000028090797 563055611 /nfs/dbraw/zinc/05/56/11/563055611.db2.gz DBLNNAIUECXITL-UHFFFAOYSA-N 0 0 471.583 1.866 1 0 JDAFRN COC(=O)N[C@H](C(=O)OC)[C@H](O)[C@@H](C)c1c(C)nc2n1c(=O)c1c(ncn1Cc1ccccc1)n2C ZINC000028102406 563056130 /nfs/dbraw/zinc/05/61/30/563056130.db2.gz DFTLRGMFPKAETQ-IYJAJMOOSA-N 0 0 496.524 1.101 1 0 JDAFRN Nc1nc(-c2cccc(N3CCN(C(=O)CN4CCOCC4)CC3)c2)cc2nc(-c3ccco3)nn21 ZINC000028116655 563056678 /nfs/dbraw/zinc/05/66/78/563056678.db2.gz KTOXBVJCDDMHGO-UHFFFAOYSA-N 0 0 488.552 1.614 1 0 JDAFRN NN(NC(=S)NCCc1ccc(S(N)(=O)=O)cc1)c1c(F)c(F)c(F)c(F)c1F ZINC000028135820 563057608 /nfs/dbraw/zinc/05/76/08/563057608.db2.gz UVBRNWRRLAZDRZ-UHFFFAOYSA-N 0 0 455.434 1.331 1 0 JDAFRN O=C(N1CCOCC1)N1CCn2cc(C3=C(c4cnc5cnccn54)C(=O)NC3=O)c3cccc(c32)C1 ZINC000028137348 563057754 /nfs/dbraw/zinc/05/77/54/563057754.db2.gz KSMGIZGHYKGTPR-UHFFFAOYSA-N 0 0 497.515 1.519 1 0 JDAFRN CS(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O ZINC000028221753 563057913 /nfs/dbraw/zinc/05/79/13/563057913.db2.gz NUEMAAXBYPDNJO-FGZHOGPDSA-N 0 0 467.551 1.541 1 0 JDAFRN COC(=O)[C@H](CO)NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(OC)c(O)c(OC)c2)N1 ZINC000028250002 563058965 /nfs/dbraw/zinc/05/89/65/563058965.db2.gz XPTGAEYKQPRINP-ABSDTBQOSA-N 0 0 469.494 1.145 1 0 JDAFRN CCCn1nc(C)c2c1nc(-c1cc(S(=O)(=O)N3CCN(C)CC3)ccc1OCC)[nH]c2=O ZINC000028353219 563061257 /nfs/dbraw/zinc/06/12/57/563061257.db2.gz GESSGPHQVIWQGV-UHFFFAOYSA-N 0 0 474.587 1.840 1 0 JDAFRN [NH3+][C@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(OCC(=O)[O-])cc1)Cc1ccccc1F ZINC000028387144 563063360 /nfs/dbraw/zinc/06/33/60/563063360.db2.gz RLUFYCVWOAJGNF-RXVVDRJESA-N 0 0 457.502 1.856 1 0 JDAFRN CNC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=S)Nc1ccc(S(N)(=O)=O)cc1 ZINC000028459497 563064449 /nfs/dbraw/zinc/06/44/49/563064449.db2.gz IWBLLBMVYSEIPL-SFHVURJKSA-N 0 0 489.579 1.002 1 0 JDAFRN COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3OC[C@@H]4C(=O)OC[C@@H]43)cc2OC)ccc1O ZINC000028635200 563071742 /nfs/dbraw/zinc/07/17/42/563071742.db2.gz WXNHVUOGFJILRR-OAHYMWEZSA-N 0 0 476.478 1.752 1 0 JDAFRN CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CF)C(=O)NC(=O)N1CCOCC1 ZINC000028637583 563071944 /nfs/dbraw/zinc/07/19/44/563071944.db2.gz VMRFDDWKBIYYIX-OALUTQOASA-N 0 0 464.538 1.173 1 0 JDAFRN CC(C)C[C@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)CF)C(=O)NC(=O)N1CCOCC1 ZINC000028637580 563071966 /nfs/dbraw/zinc/07/19/66/563071966.db2.gz VMRFDDWKBIYYIX-MOPGFXCFSA-N 0 0 464.538 1.173 1 0 JDAFRN C=C=CCOC(=O)[C@@]1(O)C[C@H](O)[C@H](O)[C@@H](OC(=O)/C=C/c2ccc(OCC=C=C)c(O)c2)C1 ZINC000028705321 563075379 /nfs/dbraw/zinc/07/53/79/563075379.db2.gz HZWFMGWEXDQUIP-RCZFDIOBSA-N 0 0 458.463 1.168 1 0 JDAFRN C[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@@H](c3cccnc3)O2)O[C@H]1n1cnc2c1ncnc2N ZINC000028710244 563076089 /nfs/dbraw/zinc/07/60/89/563076089.db2.gz DKBOMNMJKXVZIU-ZRQFPWCZSA-N 0 0 478.402 1.116 1 0 JDAFRN C[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@@H](c3ccccn3)O2)O[C@H]1n1cnc2c1ncnc2N ZINC000028710240 563076097 /nfs/dbraw/zinc/07/60/97/563076097.db2.gz DEVANMCANXSCBS-ZRQFPWCZSA-N 0 0 478.402 1.116 1 0 JDAFRN O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc([C@H](O)CN3CCOCC3)nc2)c(F)c1 ZINC000028711449 563076481 /nfs/dbraw/zinc/07/64/81/563076481.db2.gz RAGWPQFFUXAZND-PGRDOPGGSA-N 0 0 468.489 1.870 1 0 JDAFRN O=C(CN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NC(CO)CO ZINC000028818274 563080139 /nfs/dbraw/zinc/08/01/39/563080139.db2.gz QHFYTBUNXCPOFD-OAHLLOKOSA-N 0 0 476.942 1.040 1 0 JDAFRN CC1(C)O[C@@H]2CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4F)OC(C)(C)O[C@H]3[C@@H]2O1 ZINC000028818633 563080149 /nfs/dbraw/zinc/08/01/49/563080149.db2.gz CLNZVLYLUNHHJW-CUYVQJCZSA-N 0 0 491.563 1.158 1 0 JDAFRN CC1(C)O[C@@H]2CO[C@@]3(CNC(=S)Nc4cccc(S(N)(=O)=O)c4)OC(C)(C)O[C@H]3[C@@H]2O1 ZINC000028818631 563080151 /nfs/dbraw/zinc/08/01/51/563080151.db2.gz FZBBHBCZJLNRCC-CUYVQJCZSA-N 0 0 473.573 1.019 1 0 JDAFRN O=C(CN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NC(CO)CO ZINC000028818272 563080153 /nfs/dbraw/zinc/08/01/53/563080153.db2.gz QHFYTBUNXCPOFD-HNNXBMFYSA-N 0 0 476.942 1.040 1 0 JDAFRN C[C@H](Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)N1CCN(C)CC1)n2C)C(C)(C)O ZINC000028822415 563081134 /nfs/dbraw/zinc/08/11/34/563081134.db2.gz OOFLZIIXCQFQOK-HNNXBMFYSA-N 0 0 477.573 1.661 1 0 JDAFRN COC[C@H](C)Nc1nc(-n2cnc3ccncc32)nc2c1cc(C(=O)N1CCN(C)CC1)n2C ZINC000028822413 563081168 /nfs/dbraw/zinc/08/11/68/563081168.db2.gz SXSFJPFPADZTNN-HNNXBMFYSA-N 0 0 463.546 1.537 1 0 JDAFRN C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c1ccnc2-n1ccnn1 ZINC000028826976 563082622 /nfs/dbraw/zinc/08/26/22/563082622.db2.gz WELZLTSZYGTAHI-OAHLLOKOSA-N 0 0 451.512 1.679 1 0 JDAFRN C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c1c(F)cnc2-n1cncn1 ZINC000028826991 563082628 /nfs/dbraw/zinc/08/26/28/563082628.db2.gz IAXDMWLLSCYANC-CQSZACIVSA-N 0 0 469.502 1.818 1 0 JDAFRN C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c1ccnc2-n1ccnn1 ZINC000028826979 563082634 /nfs/dbraw/zinc/08/26/34/563082634.db2.gz WELZLTSZYGTAHI-HNNXBMFYSA-N 0 0 451.512 1.679 1 0 JDAFRN Cc1cn(-c2nccc3c(S(=O)(=O)N4CCN(C(=O)c5ccccc5)C[C@@H]4C)c[nH]c32)nn1 ZINC000028827035 563082764 /nfs/dbraw/zinc/08/27/64/563082764.db2.gz RCHLTRWNVMJCOU-INIZCTEOSA-N 0 0 465.539 1.987 1 0 JDAFRN Cc1cn(-c2nccc3c(S(=O)(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c32)nn1 ZINC000028827034 563082788 /nfs/dbraw/zinc/08/27/88/563082788.db2.gz RCHLTRWNVMJCOU-MRXNPFEDSA-N 0 0 465.539 1.987 1 0 JDAFRN CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1ncnc2NCc1cccc(I)c1 ZINC000028865004 563083583 /nfs/dbraw/zinc/08/35/83/563083583.db2.gz OATZXEKAXIIRDK-SCFUHWHPSA-N 0 0 497.293 1.309 1 0 in-vivo JDAFRN CCCSc1nc2c(nnn2[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(N[C@@H]2C[C@H]2c2ccccc2)n1 ZINC000028957418 563088439 /nfs/dbraw/zinc/08/84/39/563088439.db2.gz BFPCQWHCVRJEKL-GJWPJNNNSA-N 0 0 456.572 1.967 1 0 JDAFRN CC(C)Nc1ncc(-c2cc(N)cc(C(=O)[O-])c2)n(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O ZINC000028964111 563089318 /nfs/dbraw/zinc/08/93/18/563089318.db2.gz SIAKHDMWYDCMCW-UHFFFAOYSA-N 0 0 477.525 1.611 1 0 JDAFRN Cc1ccc(C)c(S(=O)(=O)[N-]n2ccc(C)c(CC(=O)NCc3ccc(C(N)=[NH2+])cc3)c2=O)c1 ZINC000029040387 563091382 /nfs/dbraw/zinc/09/13/82/563091382.db2.gz UNOIJGXXUSWYIB-UHFFFAOYSA-N 0 0 481.578 1.849 1 0 JDAFRN Cc1ccn(NCS(=O)(=O)c2ccc(Cl)cc2)c(=O)c1CC(=O)NCc1ccnc(N)c1 ZINC000029040412 563091421 /nfs/dbraw/zinc/09/14/21/563091421.db2.gz SJAQMPBUYFSTGZ-UHFFFAOYSA-N 0 0 475.958 1.621 1 0 JDAFRN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000029047721 563092563 /nfs/dbraw/zinc/09/25/63/563092563.db2.gz NXRNRBOKDBIVKQ-ZQEFQCJFSA-N 0 0 457.527 1.311 1 0 JDAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3CSc2ccc(Br)cc2)[C@H](O)[C@@H]1O ZINC000029058919 563093807 /nfs/dbraw/zinc/09/38/07/563093807.db2.gz FYYJWDDKPDQUSA-DNNBLBMLSA-N 0 0 453.318 1.493 1 0 JDAFRN CNC(=O)c1cc(F)ccc1CNC(=O)C1=NN2C(C1=O)C(=O)N(C)C[C@H]2c1ccccc1 ZINC000029130104 563096859 /nfs/dbraw/zinc/09/68/59/563096859.db2.gz DMOIEJKJQWQDCI-KRWDZBQOSA-N 0 0 451.458 1.692 1 0 JDAFRN CNC(=O)c1cccc([C@@H]2CN(C)C(=O)C3C(=O)C(C(=O)NCc4ccc(F)cc4)=NN32)c1 ZINC000029130228 563096953 /nfs/dbraw/zinc/09/69/53/563096953.db2.gz SIUHIWZORRZJFX-KRWDZBQOSA-N 0 0 451.458 1.692 1 0 JDAFRN COC(=O)[C@@H]1CSCc2c(OC)cc(O)c(C)c2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000029310966 563099734 /nfs/dbraw/zinc/09/97/34/563099734.db2.gz MIWKALBMBPFPLO-KGLIPLIRSA-N 0 0 498.554 1.664 1 0 JDAFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](CCSC)NC=O ZINC000029335913 563100724 /nfs/dbraw/zinc/10/07/24/563100724.db2.gz OMPUVNWMWQIFNA-FHWLQOOXSA-N 0 0 452.573 1.713 1 0 JDAFRN Nc1nc(N)c2c(ccc(CNc3ccc(C(=O)N[C@@H](CCC[NH3+])C(=O)[O-])cc3)c2Cl)n1 ZINC000029337136 563100831 /nfs/dbraw/zinc/10/08/31/563100831.db2.gz RNMQMBNCCZQTPR-HNNXBMFYSA-N 0 0 457.922 1.982 1 0 JDAFRN CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4Cc4ccccc43)O2)c(=O)[nH]c1=O ZINC000029401607 563102623 /nfs/dbraw/zinc/10/26/23/563102623.db2.gz KZHVBXSDVWXBGY-BHDDXSALSA-N 0 0 461.518 1.600 1 0 JDAFRN O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCn1ccnc1 ZINC000029466735 563104221 /nfs/dbraw/zinc/10/42/21/563104221.db2.gz FPISLDUFKABQLS-UHFFFAOYSA-N 0 0 481.987 1.401 1 0 JDAFRN CC1(C)NC(=N)NC(=N)N1c1cccc(NC(=O)Nc2cccc(N3C(=N)NC(=N)NC3(C)C)c2)c1 ZINC000029467331 563104234 /nfs/dbraw/zinc/10/42/34/563104234.db2.gz ULGYAOBPIOEMKO-UHFFFAOYSA-N 0 0 490.576 1.702 1 0 JDAFRN Cn1cncc1CCNC(=O)CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O ZINC000029467378 563104264 /nfs/dbraw/zinc/10/42/64/563104264.db2.gz VDMOSQMSSHIXRC-UHFFFAOYSA-N 0 0 496.014 1.480 1 0 JDAFRN CS(=O)(=O)N(CC[N-]S(=O)(=O)C(F)(F)F)[C@@H]1CC[N@@H+]2CCc3ccccc3[C@@H]2C1 ZINC000029484555 563105523 /nfs/dbraw/zinc/10/55/23/563105523.db2.gz WDOWGGIQBOBRGM-ZBFHGGJFSA-N 0 0 455.524 1.449 1 0 JDAFRN C[C@@H](n1cnc2cc(-n3ncnn3)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000029544194 563105820 /nfs/dbraw/zinc/10/58/20/563105820.db2.gz PYPFDEYVMDQSTN-LRTDBIEQSA-N 0 0 465.424 1.391 1 0 JDAFRN Cc1cc(=O)[nH]c2cc(NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc12 ZINC000031870719 563108672 /nfs/dbraw/zinc/10/86/72/563108672.db2.gz OMELCXXTIBQUEY-ILXRZTDVSA-N 0 0 487.557 1.698 1 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(F)c1 ZINC000032036253 563109384 /nfs/dbraw/zinc/10/93/84/563109384.db2.gz ZLKDSPLZJLOTCV-HNNBLBDISA-N 0 0 483.389 1.793 1 0 JDAFRN CN1CCN(S(=O)(=O)c2cccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)c2)CC1 ZINC000034313221 563113171 /nfs/dbraw/zinc/11/31/71/563113171.db2.gz FICQQZAYTNFFTN-UHFFFAOYSA-N 0 0 453.528 1.309 1 0 JDAFRN CCN(SC(=S)N1CCOCC1)[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000034717879 563114882 /nfs/dbraw/zinc/11/48/82/563114882.db2.gz COFMNXWJFPTENQ-CMPLNLGQSA-N 0 0 485.700 1.590 1 0 JDAFRN CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cc(Cl)cc(Cl)c2)[C@H](O)[C@@H]1O ZINC000034800766 563115329 /nfs/dbraw/zinc/11/53/29/563115329.db2.gz RJDNDRUEKNQQDJ-MOROJQBDSA-N 0 0 453.286 1.110 1 0 JDAFRN CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCc4ccc(OC)cn4)cc3)cc2n(C)c1=O ZINC000034800815 563115348 /nfs/dbraw/zinc/11/53/48/563115348.db2.gz QQQVIQPNCAWTAO-UHFFFAOYSA-N 0 0 483.550 1.987 1 0 JDAFRN CC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)[C@@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000035273973 563119812 /nfs/dbraw/zinc/11/98/12/563119812.db2.gz HJZJKRIOLQAAGX-SFHVURJKSA-N 0 0 463.498 1.135 1 0 JDAFRN C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCCC(F)(F)F)cc3)CC2)NC(=O)NC1=O ZINC000035834408 563120691 /nfs/dbraw/zinc/12/06/91/563120691.db2.gz ZVFKJDDERIYYSN-GOSISDBHSA-N 0 0 479.477 1.789 1 0 JDAFRN CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)cccc2F)(C(=O)N2CCOCC2)CC1 ZINC000036143451 563122735 /nfs/dbraw/zinc/12/27/35/563122735.db2.gz WKLZKJYSZDDISC-UHFFFAOYSA-N 0 0 473.542 1.375 1 0 JDAFRN O=S(=O)(N[C@H]1CCN(S(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2 ZINC000036380433 563127608 /nfs/dbraw/zinc/12/76/08/563127608.db2.gz UUVMQFDPZIBODP-LBPRGKRZSA-N 0 0 460.480 1.478 3 0 JDAFRN CC(=O)Nc1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 ZINC000036382562 563128143 /nfs/dbraw/zinc/12/81/43/563128143.db2.gz GSBIIFIBXZJTKY-UHFFFAOYSA-N 0 0 495.579 1.502 1 0 JDAFRN CN(C)c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 ZINC000036382866 563128244 /nfs/dbraw/zinc/12/82/44/563128244.db2.gz HJOHEPRRJOXPAJ-UHFFFAOYSA-N 0 0 467.569 1.219 1 0 JDAFRN CCOC(=O)CCN1CCN(C(=O)c2ccc(-n3c4ccccc4[nH]c(=O)c3=O)cc2)CC1 ZINC000036384890 563128608 /nfs/dbraw/zinc/12/86/08/563128608.db2.gz JVJSFMFFQQCKSK-UHFFFAOYSA-N 0 0 450.495 1.390 1 0 JDAFRN C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCOCC2)nc(SCc2cccc(F)c2F)n1 ZINC000036413419 563130022 /nfs/dbraw/zinc/13/00/22/563130022.db2.gz CWSXHDBZSCOEHO-GFCCVEGCSA-N 0 0 475.543 1.829 1 0 JDAFRN CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)NC[C@@H](N)C(=O)c1ccccc1 ZINC000038142989 563131543 /nfs/dbraw/zinc/13/15/43/563131543.db2.gz UJNYJCNZOKPMGG-QZTJIDSGSA-N 0 0 479.318 1.665 1 0 JDAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(CO)o4)CC3)c(F)c2)C(=O)O1 ZINC000038390614 563134296 /nfs/dbraw/zinc/13/42/96/563134296.db2.gz PSBCIZPZMPCTPX-CYXJOQHWSA-N 0 0 486.500 1.734 1 0 JDAFRN CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2F)CC1 ZINC000038474688 563134837 /nfs/dbraw/zinc/13/48/37/563134837.db2.gz AFLCJXMOBVSHJB-UHFFFAOYSA-N 0 0 471.518 1.448 1 0 JDAFRN COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000038911574 563135793 /nfs/dbraw/zinc/13/57/93/563135793.db2.gz KWKARGHAJCHTBH-JMQKIHFDSA-N 0 0 478.494 1.070 1 0 JDAFRN COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(F)c1 ZINC000039146172 563136203 /nfs/dbraw/zinc/13/62/03/563136203.db2.gz ZLKDSPLZJLOTCV-PYPNTSRVSA-N 0 0 483.389 1.793 1 0 JDAFRN COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(F)c1 ZINC000039146173 563136218 /nfs/dbraw/zinc/13/62/18/563136218.db2.gz ZLKDSPLZJLOTCV-KZBKBXAESA-N 0 0 483.389 1.793 1 0 JDAFRN CCOC(=O)N[C@@H](CCCCNS(N)(=O)=O)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000040405126 563139995 /nfs/dbraw/zinc/13/99/95/563139995.db2.gz CRZWRKQPQRSBOI-AWEZNQCLSA-N 0 0 455.562 1.827 1 0 JDAFRN O=C1CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN12 ZINC000040424728 563142976 /nfs/dbraw/zinc/14/29/76/563142976.db2.gz FTRPHDADAQFTRY-YTFSRNRJSA-N 0 0 487.560 1.044 1 0 JDAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccccc4)S3(=O)=O)c(F)c2)C(=O)O1 ZINC000040430852 563143694 /nfs/dbraw/zinc/14/36/94/563143694.db2.gz FCYNBHMYWOQWJR-SFHVURJKSA-N 0 0 462.503 1.854 1 0 JDAFRN CC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@H]3[C@@H](CN2C1=O)C3(C)C ZINC000040431331 563143839 /nfs/dbraw/zinc/14/38/39/563143839.db2.gz AHRRMVANZSRVAL-ICUGJSFKSA-N 0 0 492.617 1.646 1 0 JDAFRN CC(C)C[C@H](CO)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C ZINC000040464968 563144030 /nfs/dbraw/zinc/14/40/30/563144030.db2.gz YWWNWOIUUDYXKA-YMPZKCBVSA-N 0 0 499.656 1.981 1 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(F)cc1 ZINC000040488965 563144606 /nfs/dbraw/zinc/14/46/06/563144606.db2.gz OANYFAHOQSRGRN-GODDJYKYSA-N 0 0 497.416 1.663 1 0 JDAFRN NC(=[NH2+])c1ccc(C2=NO[C@H](CC(=O)N[C@H](CC(=O)[O-])C(=O)N3CCc4ccccc4C3)C2)cc1 ZINC000040496775 563144697 /nfs/dbraw/zinc/14/46/97/563144697.db2.gz GUZVLHPRMOIOEW-PZJWPPBQSA-N 0 0 477.521 1.398 1 0 JDAFRN CCCCC(=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[C@H](O)C1(C)C)[C@]3(C)O ZINC000040520496 563145106 /nfs/dbraw/zinc/14/51/06/563145106.db2.gz VBPODEAYFUFNNY-BJQLCOHZSA-N 0 0 454.604 1.909 1 0 JDAFRN COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)CC(C)C)C(=O)OCCO)cc1 ZINC000040564623 563145379 /nfs/dbraw/zinc/14/53/79/563145379.db2.gz PQAPDAJWJGYZDP-SFHVURJKSA-N 0 0 460.531 1.200 1 0 JDAFRN Cc1cccc([C@H]2CCO[P@@](=O)(OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@@H](O)[C@@H]3O)O2)c1 ZINC000040575656 563146369 /nfs/dbraw/zinc/14/63/69/563146369.db2.gz SXCOAPBCJPBHBW-QDWQXXBPSA-N 0 0 453.388 1.056 1 0 JDAFRN Nc1ccn([C@@H]2O[C@H](CO[P@@]3(=O)OCC[C@H](c4ccc(F)c(Cl)c4)O3)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000040810785 563148709 /nfs/dbraw/zinc/14/87/09/563148709.db2.gz DBOQGYBQBFMTSU-NOZKAWHASA-N 0 0 491.796 1.540 1 0 JDAFRN COc1ccc(C(=O)N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040822390 563148765 /nfs/dbraw/zinc/14/87/65/563148765.db2.gz KQWPAAQKVOGSAY-QHCPKHFHSA-N 0 0 457.481 1.911 1 0 JDAFRN CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(C)nc2c(=O)[nH]1 ZINC000040860905 563150009 /nfs/dbraw/zinc/15/00/09/563150009.db2.gz XXIJOINDFWVZLT-UHFFFAOYSA-N 0 0 475.575 1.418 1 0 JDAFRN NC(=O)C[C@H]1CCCc2sc3[nH]c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc(=O)c3c21 ZINC000040863514 563150625 /nfs/dbraw/zinc/15/06/25/563150625.db2.gz ITADELAVAWJACR-LLVKDONJSA-N 0 0 467.507 1.541 1 0 JDAFRN COc1cc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1 ZINC000040879009 563152749 /nfs/dbraw/zinc/15/27/49/563152749.db2.gz ZIAAOWBXSQBCFH-UHFFFAOYSA-N 0 0 497.537 1.849 1 0 JDAFRN CC1(C)[C@@H]2C[C@]34CCCN3C(=O)[C@]2(NC4=O)[C@@H](O)[C@@]12C(=O)Nc1c2ccc2c1C=CC(C)(C)O2 ZINC000040880317 563152939 /nfs/dbraw/zinc/15/29/39/563152939.db2.gz CFJMAERFDLWMJL-LQKPOZSPSA-N 0 0 463.534 1.711 1 0 JDAFRN [NH3+][C@@H](CC(=O)N1N=CC[C@@H]1C(=O)NCc1ccc(C(=O)[O-])cc1)Cc1cc(F)c(F)cc1F ZINC000040893291 563153511 /nfs/dbraw/zinc/15/35/11/563153511.db2.gz GHYNSLVEBJCKPG-DNVCBOLYSA-N 0 0 462.428 1.965 1 0 JDAFRN CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(S(=O)(=O)NC)cc1 ZINC000040933569 563156878 /nfs/dbraw/zinc/15/68/78/563156878.db2.gz FUPOZVCALWJWNA-YSIASYRMSA-N 0 0 479.599 1.526 1 0 JDAFRN CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1cccc(S(=O)(=O)NC)c1 ZINC000040933571 563156919 /nfs/dbraw/zinc/15/69/19/563156919.db2.gz AYFRUPJRCLMPCX-YSIASYRMSA-N 0 0 479.599 1.526 1 0 JDAFRN COc1ccc(CNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2[nH]c(=O)ccc2C)cc1OC ZINC000040950814 563159516 /nfs/dbraw/zinc/15/95/16/563159516.db2.gz ZGNHOHHVCKIEOX-IBGZPJMESA-N 0 0 477.517 1.927 1 0 JDAFRN CCOC(=O)C(C)(C)NP(=O)(COCCn1cnc2c1ncnc2N)NC(C)(C)C(=O)OCC ZINC000040957514 563161119 /nfs/dbraw/zinc/16/11/19/563161119.db2.gz ZXKJCEGOEPFDOD-UHFFFAOYSA-N 0 0 499.509 1.438 1 0 JDAFRN NC(=[NH2+])c1ccc(CNC(=O)CCN2c3ccccc3SC[C@@H](NC(=O)CCC(=O)[O-])C2=O)cc1 ZINC000042965039 563163847 /nfs/dbraw/zinc/16/38/47/563163847.db2.gz XQFMBZRIUOBSRN-QGZVFWFLSA-N 0 0 497.577 1.465 1 0 JDAFRN O[C@@H]1CO[C@@H](n2cnc3c2ncnc3NCc2cccc(I)c2)[C@@H]1O ZINC000043019486 563164865 /nfs/dbraw/zinc/16/48/65/563164865.db2.gz DBOWVIYWCSBVDB-AXAPSJFSSA-N 0 0 453.240 1.294 1 0 JDAFRN CCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccon4)cc3)[nH]c2n(CCCOC)c1=O ZINC000043071267 563166329 /nfs/dbraw/zinc/16/63/29/563166329.db2.gz UPCXLOINHZXHJP-UHFFFAOYSA-N 0 0 468.470 1.615 1 0 JDAFRN CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(=O)c2c(O)cc(OC)cc2[nH]1 ZINC000043074860 563166635 /nfs/dbraw/zinc/16/66/35/563166635.db2.gz PNCQCUCCHNDTNP-UHFFFAOYSA-N 0 0 474.539 1.639 1 0 JDAFRN O[C@@H]1CO[C@@H](n2cnc3c2nc(Cl)nc3NCc2cccc(I)c2)[C@H]1O ZINC000043120180 563167374 /nfs/dbraw/zinc/16/73/74/563167374.db2.gz IYAFDRKTMVINNA-IFUGULHKSA-N 0 0 487.685 1.947 1 0 JDAFRN C1CN1P1(N2CC2)=NP(N2CC2)(N2CC2)=NP(N2CCOCC2)(N2CCOCC2)=N1 ZINC000043663809 563170919 /nfs/dbraw/zinc/17/09/19/563170919.db2.gz VWRKKJHJTNEGJV-UHFFFAOYSA-N 0 0 475.415 1.765 1 0 JDAFRN CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccc(CO[N+](=O)[O-])cc3)CO[C@@H]21 ZINC000045253352 563182043 /nfs/dbraw/zinc/18/20/43/563182043.db2.gz MCUKLYWZXGBKKU-PLACYPQZSA-N 0 0 487.417 1.869 1 0 JDAFRN COc1cc(C)ccc1S(=O)(=O)[N-]N1CCC(C)=C(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)C1=O ZINC000045260746 563183213 /nfs/dbraw/zinc/18/32/13/563183213.db2.gz PFZUZXQKZIJFGZ-UHFFFAOYSA-N 0 0 499.593 1.736 1 0 JDAFRN CCN(C(=O)OCCCO[N+](=O)[O-])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000045319137 563187832 /nfs/dbraw/zinc/18/78/32/563187832.db2.gz WMNLMYBKRKWSIH-ONGXEEELSA-N 0 0 471.535 1.059 1 0 JDAFRN OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4cscn4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000045338203 563190740 /nfs/dbraw/zinc/19/07/40/563190740.db2.gz MGQSCDIVXBPLBY-CMZRPVNOSA-N 0 0 455.945 1.421 1 0 JDAFRN Cc1ccc(-c2nnc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)s2)cn1 ZINC000045338479 563190827 /nfs/dbraw/zinc/19/08/27/563190827.db2.gz QAAWYBXGBQHTHR-PKOFMYQESA-N 0 0 463.943 1.668 1 0 JDAFRN O=C(NCCCc1ncc[nH]1)C(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000045351869 563191945 /nfs/dbraw/zinc/19/19/45/563191945.db2.gz UGCPZUYCCLZPGI-UHFFFAOYSA-N 0 0 469.977 1.916 1 0 JDAFRN O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)NN1CCCCC1 ZINC000045357767 563192620 /nfs/dbraw/zinc/19/26/20/563192620.db2.gz TWCCZQFICQQJLA-UHFFFAOYSA-N 0 0 468.562 1.734 1 0 JDAFRN OC[C@H]1O[C@H](Oc2ccc3cc2Oc2ccc(cc2)CC[C@@H](O)CCCC3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000045367162 563193205 /nfs/dbraw/zinc/19/32/05/563193205.db2.gz LYWCEZCFIUWAGY-CHTWLVHHSA-N 0 0 460.523 1.678 1 0 JDAFRN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3c(C)c4c(O)cc(O)cc4oc3=O)CC2)cc1 ZINC000045371670 563193782 /nfs/dbraw/zinc/19/37/82/563193782.db2.gz QQSHQPIBVBEPGC-UHFFFAOYSA-N 0 0 473.507 1.982 1 0 JDAFRN NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1cnc(NC3CCCC3)nc1-2 ZINC000045374935 563194200 /nfs/dbraw/zinc/19/42/00/563194200.db2.gz DFBJIWSACMQONP-UHFFFAOYSA-N 0 0 453.528 1.529 1 0 JDAFRN CCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCN(CCO)CC2)o1 ZINC000045494977 563195483 /nfs/dbraw/zinc/19/54/83/563195483.db2.gz NVNJMPRRWFYMAS-UHFFFAOYSA-N 0 0 467.578 1.508 1 0 JDAFRN OC[C@H]1O[C@H](n2cnc3c2ncnc3NCC2c3ccccc3Oc3ccccc32)[C@H](O)[C@@H]1O ZINC000048998274 563196579 /nfs/dbraw/zinc/19/65/79/563196579.db2.gz WMMRZGKUFUEPTA-XLRKYUMYSA-N 0 0 461.478 1.788 1 0 JDAFRN Cc1cccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c1 ZINC000048998233 563196582 /nfs/dbraw/zinc/19/65/82/563196582.db2.gz LGOMUVCCAYMSQF-FMNIHWTGSA-N 0 0 490.520 1.671 1 0 JDAFRN Cc1csc(SC[C@H]2O[C@@H](n3cnc4c3ncnc4N[C@@H]3CCOC3)[C@H](O)[C@@H]2O)n1 ZINC000049015385 563197279 /nfs/dbraw/zinc/19/72/79/563197279.db2.gz ISFOWVWHQCVCTM-RSUGUSAISA-N 0 0 450.546 1.204 1 0 JDAFRN COc1cc(CNCCN=C2NC(=Cc3ccc4c(c3)OCO4)C(=O)N2C)cc(OC)c1OC ZINC000049034346 563198510 /nfs/dbraw/zinc/19/85/10/563198510.db2.gz WPMMAGYQFPUGFU-MFOYZWKCSA-N 0 0 468.510 1.989 1 0 JDAFRN OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc5c(c4)OCO5)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000049037140 563199102 /nfs/dbraw/zinc/19/91/02/563199102.db2.gz SQMNHLLVXKXCMD-SJSRKZJXSA-N 0 0 486.908 1.631 1 0 JDAFRN CCCCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1 ZINC000049046325 563199410 /nfs/dbraw/zinc/19/94/10/563199410.db2.gz WRKPEMFYICYEBT-VOFPXKNKSA-N 0 0 452.935 1.805 1 0 JDAFRN COc1cc(/C=C/CSc2ncnc3c2cnn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc(OC)c1OC ZINC000049049991 563199932 /nfs/dbraw/zinc/19/99/32/563199932.db2.gz YDUVAZPGINDTDC-FMRCGYTGSA-N 0 0 490.538 1.269 1 0 JDAFRN COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc4c(c3c2=O)CCN(C)C4)CC1 ZINC000049067323 563200836 /nfs/dbraw/zinc/20/08/36/563200836.db2.gz NSBHHQLLSIAEMH-UHFFFAOYSA-N 0 0 455.584 1.570 1 0 JDAFRN CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)C(F)F)CC3)cn2)CC1 ZINC000049069308 563201042 /nfs/dbraw/zinc/20/10/42/563201042.db2.gz YYUKEXGSOFPCPC-UHFFFAOYSA-N 0 0 460.547 1.826 1 0 JDAFRN Nc1nc(N[C@H](Cc2ccccc2)c2ccccc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049089987 563202062 /nfs/dbraw/zinc/20/20/62/563202062.db2.gz QIIRQHSENRAHLX-KKPWGHPQSA-N 0 0 462.510 1.416 1 0 JDAFRN CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(S(=O)(=O)c2cccc(C)c2)CCN1 ZINC000049111506 563202295 /nfs/dbraw/zinc/20/22/95/563202295.db2.gz NJDSZIIKVQYJRQ-BDTNDASRSA-N 0 0 467.538 1.344 1 0 JDAFRN Cc1ccccc1NC(=O)Cc1ccc(Nc2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000049112859 563202595 /nfs/dbraw/zinc/20/25/95/563202595.db2.gz GSNAEQKSRSPWCT-FMNIHWTGSA-N 0 0 490.520 1.671 1 0 JDAFRN CC(=O)O[C@H]1C[C@]2(C)[C@@H]3[C@@H](CC[C@]2(O)C[C@H]1O)[C@@]1(O)CC[C@H](c2ccc(=O)oc2)[C@@]1(C)C(=O)[C@H]3O ZINC000049872391 563204486 /nfs/dbraw/zinc/20/44/86/563204486.db2.gz CXNYADIRHYEVFV-GYLBQXLSSA-N 0 0 490.549 1.048 1 0 JDAFRN CC(C)Oc1ccccc1N1CCN(CCNC(=O)Cn2nc(-n3ccnc3)ccc2=O)CC1 ZINC000053194052 563205213 /nfs/dbraw/zinc/20/52/13/563205213.db2.gz ZVMKBDYTFXTZIV-UHFFFAOYSA-N 0 0 465.558 1.155 1 0 in-vitro JDAFRN CCS[C@@H]1[C@@H](Cn2cc(COC(C)=O)nn2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1SCC ZINC000053243381 563205370 /nfs/dbraw/zinc/20/53/70/563205370.db2.gz ZJDLHARGNAMGTJ-MWQQHZPXSA-N 0 0 455.562 1.032 1 0 JDAFRN Cn1c(N)c([C@H](CS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c(=N)n(C)c1=O ZINC000058608659 563208460 /nfs/dbraw/zinc/20/84/60/563208460.db2.gz YPGWPXDLKVQGGS-BHWOMJMDSA-N 0 0 462.553 1.871 1 0 JDAFRN O=c1ccn(CCCS(=O)(=O)N2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c(=O)[nH]1 ZINC000058651014 563208561 /nfs/dbraw/zinc/20/85/61/563208561.db2.gz NBGXNYZRJDHHHU-OAQYLSRUSA-N 0 0 469.563 1.657 1 0 in-vitro JDAFRN O=C1O[C@@H](Cn2ccnn2)CN1c1cc(F)c(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1 ZINC000059223574 563208899 /nfs/dbraw/zinc/20/88/99/563208899.db2.gz XGBFZVMAGBFWFC-HNNXBMFYSA-N 0 0 482.451 1.613 1 0 JDAFRN COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)c(=O)c2c(O)c1OC ZINC000059769216 563209195 /nfs/dbraw/zinc/20/91/95/563209195.db2.gz CXVSHWFUBVZVSW-YAHBSRMKSA-N 0 0 476.434 1.095 1 0 JDAFRN COCCN1C[C@H](n2cnc3c2ncnc3NCc2cc(OC)c(OC)c(OC)c2)O[C@H](CO)C1 ZINC000061903731 563210112 /nfs/dbraw/zinc/21/01/12/563210112.db2.gz RGJRLSPNOISRNO-QFBILLFUSA-N 0 0 488.545 1.302 3 0 JDAFRN OC[C@@H]1CN(Cc2ccncc2)C[C@H](n2cnc3c2ncnc3N2CCN(c3ccccc3)CC2)O1 ZINC000061905702 563210354 /nfs/dbraw/zinc/21/03/54/563210354.db2.gz IEWVLXVEANEJEB-XZOQPEGZSA-N 0 0 486.580 1.940 3 0 JDAFRN CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccc(F)cc1 ZINC000061920934 563210817 /nfs/dbraw/zinc/21/08/17/563210817.db2.gz RFFAIABWVNBNPH-IBGZPJMESA-N 0 0 460.550 1.375 3 0 JDAFRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](OC(=O)[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000040165209 574414571 /nfs/dbraw/zinc/41/45/71/574414571.db2.gz TWDCYBTXSUNASK-WGGIPMEBSA-N 0 0 468.587 1.102 1 0 endogenous,world JDAFRN CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4nnco4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O ZINC000101014236 581096480 /nfs/dbraw/zinc/09/64/80/581096480.db2.gz ZTJUBPXNBSLSGL-MBSDFSHPSA-N 0 0 466.450 1.626 1 0 JDAFRN CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4nnco4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O ZINC000101014240 581096506 /nfs/dbraw/zinc/09/65/06/581096506.db2.gz ZTJUBPXNBSLSGL-FDDCHVKYSA-N 0 0 466.450 1.626 1 0 JDAFRN CCOCC[C@]1(Oc2ccc(Oc3ccc(-n4cnnc4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O ZINC000101035013 581096555 /nfs/dbraw/zinc/09/65/55/581096555.db2.gz KSGNBXMXFPLVKJ-AUSIDOKSSA-N 0 0 465.466 1.157 1 0 JDAFRN CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4cc[nH]n4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O ZINC000101034955 581096571 /nfs/dbraw/zinc/09/65/71/581096571.db2.gz SLUQTAQKAIYNRS-YKSBVNFPSA-N 0 0 464.478 1.966 1 0 JDAFRN CO[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@]2(C)CCC[C@@]3(C)[C@H]4CC[C@@H]5C[C@]4(C[C@]5(O)CO)CC[C@H]23)O[C@@H]1CO ZINC000085530857 291458820 /nfs/dbraw/zinc/45/88/20/291458820.db2.gz VKJDYXCAVKUJHY-LKOVFYSSSA-N 0 0 498.657 1.593 1 0 biogenic,in-vitro JDAFRN COc1cc2cc(C3CCCC3)c(C(C)=O)c(O)c2c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000085592500 291460062 /nfs/dbraw/zinc/46/00/62/291460062.db2.gz JERIAZXRYCWCOO-VYJJCVKJSA-N 0 0 462.495 1.593 1 0 biogenic,in-vitro JDAFRN COc1cc2cc(C)c(C(=O)C3CCCCC3)c(O)c2c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000085592505 291460066 /nfs/dbraw/zinc/46/00/66/291460066.db2.gz YJMCDUVIOIJZTM-BHYIRMGHSA-N 0 0 476.522 1.804 1 0 biogenic,in-vitro JDAFRN O=S(=O)(NC[C@H]1OCCc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000000923022 193973814 /nfs/dbraw/zinc/97/38/14/193973814.db2.gz MEDVISGHUGQKLT-HXUWFJFHSA-N 0 0 452.554 1.300 3 0 JDAFRN COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@H]2CCCO2)c2ccccc2)cc1 ZINC000004400683 194389084 /nfs/dbraw/zinc/38/90/84/194389084.db2.gz NHWRAJJFSCROSO-LJQANCHMSA-N 0 0 461.540 1.302 3 0 JDAFRN C[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C)c1ccccc1 ZINC000009961198 195039307 /nfs/dbraw/zinc/03/93/07/195039307.db2.gz MKGOOJCDIYMMAB-KXBFYZLASA-N 0 0 470.551 1.268 3 0 JDAFRN CCOC(=O)C(=O)c1cn([C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c2ccccc12 ZINC000013496262 520407194 /nfs/dbraw/zinc/40/71/94/520407194.db2.gz YBHUUSIZEVQSMN-FKVLARQCSA-N 0 0 475.450 1.711 1 0 JDAFRN CC(=O)OC[C@@H]1O[C@@]2(Cc3c(cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)O2)[C@H](O)[C@@H]1O ZINC000095914412 560055663 /nfs/dbraw/zinc/05/56/63/560055663.db2.gz JPQIZNMBTLLOPM-WJFJTQNHSA-N 0 0 456.403 1.186 1 0 biogenic,in-vitro JDAFRN CC(=O)O[C@H]1C[C@H]2[C@@H](O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3O ZINC000095910468 560058761 /nfs/dbraw/zinc/05/87/61/560058761.db2.gz UKGACUYMCUJTGU-VCEFLQQNSA-N 0 0 450.528 1.604 1 0 biogenic,in-vitro JDAFRN COc1cc(-c2oc3cc(O)cc(=O)c-3cc2O[C@H]2OC[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O ZINC000085511982 560073598 /nfs/dbraw/zinc/07/35/98/560073598.db2.gz ZWAAFZOEMBEAAF-JYCIPLEDSA-O 0 0 463.415 1.333 1 0 biogenic,in-vitro JDAFRN CC[C@@H](C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](OC(=O)/C=C\c3ccc(O)cc3)[C@](O)(CO)[C@H]21 ZINC000038348175 560085980 /nfs/dbraw/zinc/08/59/80/560085980.db2.gz NWKWZYXSZTVTRL-XIIGDZAISA-N 0 0 476.522 1.889 1 0 biogenic,in-vitro JDAFRN COC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000014444007 571706402 /nfs/dbraw/zinc/70/64/02/571706402.db2.gz LCQPFOZNYVLABG-XOQVXSNQSA-N 0 0 453.444 1.461 1 0 endogenous,in-man JDAFRN CCOC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000014444021 571706458 /nfs/dbraw/zinc/70/64/58/571706458.db2.gz GTQXJGMYZPFFKR-JKCJWSEFSA-N 0 0 467.471 1.851 1 0 endogenous,in-man JDAFRN CCOC(=O)NCc1ccc(O[C@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000014444023 571706556 /nfs/dbraw/zinc/70/65/56/571706556.db2.gz GTQXJGMYZPFFKR-ULKVGVOOSA-N 0 0 467.471 1.851 1 0 endogenous,in-man JDAFRN COc1ccc(CCNC(=O)Cn2nnc(-c3ccc(N4CCOCC4)cc3)n2)cc1OC ZINC000001223063 562919857 /nfs/dbraw/zinc/91/98/57/562919857.db2.gz IEWIIDUOXMKUBM-UHFFFAOYSA-N 0 0 452.515 1.553 3 0 JDAFRN Cc1ccccc1CCNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1 ZINC000001361849 562919984 /nfs/dbraw/zinc/91/99/84/562919984.db2.gz XNQDRTDPIXIMJA-UHFFFAOYSA-N 0 0 454.556 1.730 3 0 JDAFRN COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)c1 ZINC000001361836 562920011 /nfs/dbraw/zinc/92/00/11/562920011.db2.gz QCZYLLVCEYEQOR-UHFFFAOYSA-N 0 0 456.528 1.388 3 0 JDAFRN O=C1CN(c2ccc(Cl)cc2)C(=O)CN1NCNN1CC(=O)N(c2ccc(Cl)cc2)CC1=O ZINC000001635875 562922017 /nfs/dbraw/zinc/92/20/17/562922017.db2.gz GUYMEWFEHBCVTD-UHFFFAOYSA-N 0 0 491.335 1.011 1 0 JDAFRN O=C1CN(c2cccc(Cl)c2)C(=O)CN1NCNN1CC(=O)N(c2cccc(Cl)c2)CC1=O ZINC000001635874 562922019 /nfs/dbraw/zinc/92/20/19/562922019.db2.gz HKDUOECYDPBSSR-UHFFFAOYSA-N 0 0 491.335 1.011 1 0 JDAFRN Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(SCc2cccc(Br)c2)n1 ZINC000001685080 562923225 /nfs/dbraw/zinc/92/32/25/562923225.db2.gz BOCNNJJYEVIUDP-XNIJJKJLSA-N 0 0 468.333 1.075 1 0 JDAFRN O=C(Cn1c2ccccc2c(=O)n(CCC(=O)N2CCc3ccccc3C2)c1=O)NC[C@H]1CCCO1 ZINC000002498525 562925581 /nfs/dbraw/zinc/92/55/81/562925581.db2.gz OEXAJILOGDFIBM-OAQYLSRUSA-N 0 0 490.560 1.433 3 0 JDAFRN O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000003201720 562926729 /nfs/dbraw/zinc/92/67/29/562926729.db2.gz OQXGEGPDPXAQRC-UHFFFAOYSA-N 0 0 461.565 1.910 3 0 JDAFRN O=C1O[C@H]([C@H](O)Cn2cc(F)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000003626396 562927423 /nfs/dbraw/zinc/92/74/23/562927423.db2.gz ATUWPBHVHXDMNH-RTBURBONSA-N 0 0 468.437 1.607 1 0 JDAFRN O=C([O-])CCCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000003775900 562927731 /nfs/dbraw/zinc/92/77/31/562927731.db2.gz XMZIYSOYFKBPBU-OIUZVZFJSA-N 0 0 456.539 1.696 1 0 JDAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(C[n+]4ccc(N5CCOCC5)cc4)cc3)C[C@H]12 ZINC000003788725 562928067 /nfs/dbraw/zinc/92/80/67/562928067.db2.gz MEJMJRBBNWUALN-NPFVIJTESA-O 0 0 450.515 1.266 1 0 JDAFRN OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3NN2CCC(c3ccccc3)CC2)[C@H](O)[C@@H]1O ZINC000003791730 562928226 /nfs/dbraw/zinc/92/82/26/562928226.db2.gz YOEXNQZGJPAMKT-WVSUBDOOSA-N 0 0 460.922 1.298 1 0 JDAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)-c3ccc(C[n+]5ccn(C)c5)cc3C4=O)C[C@H]12 ZINC000003798818 562928415 /nfs/dbraw/zinc/92/84/15/562928415.db2.gz ZPXTVRPOCJUEHR-BQKRCXSJSA-O 0 0 470.505 1.980 1 0 investigational JDAFRN CC(C)[C@@H](NC(=O)Cn1c(-c2ccc(N)cc2)ncc(NS(C)(=O)=O)c1=O)C(=O)C(F)(F)F ZINC000003870766 562929734 /nfs/dbraw/zinc/92/97/34/562929734.db2.gz JWSWTHSJMGVOKE-OAHLLOKOSA-N 0 0 489.476 1.136 1 0 JDAFRN CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000004034874 562931980 /nfs/dbraw/zinc/93/19/80/562931980.db2.gz ZNACLVGJZPGLHZ-FHWLQOOXSA-N 0 0 460.575 1.740 3 0 JDAFRN Cc1ccccc1CS(=O)(=O)CCC(=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1 ZINC000004035128 562932006 /nfs/dbraw/zinc/93/20/06/562932006.db2.gz JAWKALZEPXWONE-UHFFFAOYSA-N 0 0 473.599 1.275 3 0 JDAFRN COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4nn[nH]n4)cc3)CC2)cc1 ZINC000004400274 562933340 /nfs/dbraw/zinc/93/33/40/562933340.db2.gz JOZYSXDNZXAZHL-UHFFFAOYSA-N 0 0 456.528 1.592 3 0 JDAFRN CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)NCC(=O)CNS(=O)(=O)c1ccccn1 ZINC000004653118 562933563 /nfs/dbraw/zinc/93/35/63/562933563.db2.gz CJAWLAGZXPEOEW-SFHVURJKSA-N 0 0 486.550 1.636 1 0 JDAFRN COC(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)OC(=O)[C@]1(C(=O)OC)C(=O)c1ccc(OC)c(OC)c1 ZINC000005811255 562934942 /nfs/dbraw/zinc/93/49/42/562934942.db2.gz FDQNWYFLRYYYSB-JXQFQVJHSA-N 0 0 486.429 1.862 1 0 JDAFRN C[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2 ZINC000006550681 562937561 /nfs/dbraw/zinc/93/75/61/562937561.db2.gz XMKNRVHIPPOVTD-NSHDSACASA-N 0 0 459.528 1.690 3 0 JDAFRN COc1ccccc1C[C@@H](NC(C)=O)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1 ZINC000006552308 562937566 /nfs/dbraw/zinc/93/75/66/562937566.db2.gz FNSDFJNSJPESJD-OAQYLSRUSA-N 0 0 463.542 1.503 3 0 JDAFRN CC[C@H](C)NC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1 ZINC000006577127 562937616 /nfs/dbraw/zinc/93/76/16/562937616.db2.gz GHPJRKRLBSMRLP-LIRRHRJNSA-N 0 0 458.540 1.172 3 0 JDAFRN Cn1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)NC[C@@H]4COc5ccccc5O4)C3)cc2oc1=O ZINC000006577132 562937657 /nfs/dbraw/zinc/93/76/57/562937657.db2.gz OJZOOFSTPKMRFZ-JKSUJKDBSA-N 0 0 487.534 1.488 3 0 JDAFRN Cn1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCn5c6ccccc6nc54)C3)cc2oc1=O ZINC000006577321 562937682 /nfs/dbraw/zinc/93/76/82/562937682.db2.gz ZUMBIHBRWUFLIV-OAHLLOKOSA-N 0 0 481.534 1.929 3 0 aggregator JDAFRN O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000006577837 562937898 /nfs/dbraw/zinc/93/78/98/562937898.db2.gz FXYPFPLLQKDSMF-RXVVDRJESA-N 0 0 457.552 1.756 3 0 aggregator JDAFRN CCC(=O)[C@]12O[C@]3([C@@H]4C(=O)OCC[C@H]41)N(C2=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(C)N3CC ZINC000008018887 562938510 /nfs/dbraw/zinc/93/85/10/562938510.db2.gz MGZXRQLZGGIKLA-GELDIFRLSA-N 0 0 468.506 1.934 1 0 JDAFRN COc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O ZINC000008598135 562944927 /nfs/dbraw/zinc/94/49/27/562944927.db2.gz ZBZVTJCMLWTGSX-UHFFFAOYSA-N 0 0 472.523 1.831 1 0 JDAFRN CCCCCC(=O)Nc1ccc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000008826081 562954918 /nfs/dbraw/zinc/95/49/18/562954918.db2.gz VOSXEWSFFJRSAE-UHFFFAOYSA-N 0 0 469.498 1.379 3 0 JDAFRN CCOC(=O)/C=c1\s/c(=C\c2ccc3cc(OC)ccc3c2)c(=O)n1CC(=O)NC[C@@H]1CCCO1 ZINC000008829646 562955096 /nfs/dbraw/zinc/95/50/96/562955096.db2.gz NEWSIJKERMBALI-SGZABVCCSA-N 0 0 496.585 1.539 3 0 JDAFRN C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2cc(Br)ccc2O)C1=O ZINC000008883420 562955228 /nfs/dbraw/zinc/95/52/28/562955228.db2.gz REHABHFJBBHOET-IBGZPJMESA-N 0 0 462.256 1.810 3 0 JDAFRN Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c(C)c1 ZINC000009961196 562957038 /nfs/dbraw/zinc/95/70/38/562957038.db2.gz WTUIUMQIQKKTNQ-LJQANCHMSA-N 0 0 470.551 1.646 3 0 JDAFRN Cc1cc(C)cc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1 ZINC000009961215 562957046 /nfs/dbraw/zinc/95/70/46/562957046.db2.gz SSSREPWKSOIFDY-LJQANCHMSA-N 0 0 470.551 1.646 3 0 JDAFRN COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCC[S@@](C)=O ZINC000012479894 562960223 /nfs/dbraw/zinc/96/02/23/562960223.db2.gz BCBHFKBTYLWTMV-NTBCUXQUSA-N 0 0 454.570 1.342 3 0 JDAFRN COC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)COc2ccccc2)C(=O)NCc2ccsc2)SC1(C)C ZINC000012478726 562960253 /nfs/dbraw/zinc/96/02/53/562960253.db2.gz GQKYZQLBKCCFTH-CMKODMSKSA-N 0 0 477.608 1.911 3 0 JDAFRN COc1cc2c(cc1OC)[C@]1(O)C(=O)c3c(O)cc4c(c3O[C@@H]1CO2)[C@H](OC)[C@H](O)C(C)(C)O4 ZINC000013436913 562962472 /nfs/dbraw/zinc/96/24/72/562962472.db2.gz RTUABMSWXKMPKI-UCLSJRGTSA-N 0 0 474.462 1.853 1 0 in-vitro JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1c(C)nc(N)nc1C ZINC000013440754 562963143 /nfs/dbraw/zinc/96/31/43/562963143.db2.gz WWDLLPDVKDJMAJ-UHFFFAOYSA-N 0 0 470.555 1.404 1 0 JDAFRN Nc1nc2c(cnn2CCCc2ccc(N(CCO)CCO)cc2)c2nc(-c3ccco3)nn21 ZINC000013471732 562965572 /nfs/dbraw/zinc/96/55/72/562965572.db2.gz KNDXQOBJPNIBGT-UHFFFAOYSA-N 0 0 462.514 1.740 1 0 JDAFRN O=CN(O)[C@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C(CO)CO ZINC000013471944 562965650 /nfs/dbraw/zinc/96/56/50/562965650.db2.gz WGXKBOQJZAHOOA-GOSISDBHSA-N 0 0 479.429 1.968 1 0 JDAFRN Cc1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4NC3CCCC3)O[C@@H]2CO)cc1F ZINC000013473184 562966195 /nfs/dbraw/zinc/96/61/95/562966195.db2.gz YWYJHFQCWJKEAG-PDPLOHQNSA-N 0 0 470.505 1.678 1 0 JDAFRN O=C([O-])[C@H](CNC(=O)c1ccc(OCCC2CC[NH2+]CC2)cc1)NS(=O)(=O)c1ccccc1 ZINC000013492622 562969856 /nfs/dbraw/zinc/96/98/56/562969856.db2.gz UIJBJQDAZCEJGM-NRFANRHFSA-N 0 0 475.567 1.617 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2ncncc2C1 ZINC000013539187 562973013 /nfs/dbraw/zinc/97/30/13/562973013.db2.gz OKPYRSDAUVHFJI-LJQANCHMSA-N 0 0 481.578 1.810 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@@H]1CCc2nc(N)sc2C1 ZINC000013539141 562973017 /nfs/dbraw/zinc/97/30/17/562973017.db2.gz IAPAIPAJXGOBFG-MRXNPFEDSA-N 0 0 487.607 1.811 1 0 JDAFRN CC(=O)Nc1ccc(Cc2nc3c([nH]2)n(CCCC(N)=O)c(=O)n(Cc2ccccc2F)c3=O)cc1 ZINC000013554324 562973658 /nfs/dbraw/zinc/97/36/58/562973658.db2.gz KPLJMSJPYZRRHF-UHFFFAOYSA-N 0 0 492.511 1.888 1 0 JDAFRN COc1cc(O)c2c(c1C)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CO)CSC2 ZINC000013559788 562975075 /nfs/dbraw/zinc/97/50/75/562975075.db2.gz RYNMFFIFPZCMNA-OCCSQVGLSA-N 0 0 470.544 1.483 1 0 JDAFRN COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000013559774 562975110 /nfs/dbraw/zinc/97/51/10/562975110.db2.gz DPVFGCGWVDNSQT-STQMWFEESA-N 0 0 484.527 1.361 1 0 JDAFRN COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000013559780 562975126 /nfs/dbraw/zinc/97/51/26/562975126.db2.gz AOGYCWGLPVTBNN-KBPBESRZSA-N 0 0 498.554 1.664 1 0 JDAFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NS(C)(=O)=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013560677 562975404 /nfs/dbraw/zinc/97/54/04/562975404.db2.gz IANGIPPKGSXDAP-LGWHJFRWSA-N 0 0 477.491 1.663 1 0 JDAFRN CCCNc1nc(-c2cnn(Cc3ccccc3)c2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013582967 562975938 /nfs/dbraw/zinc/97/59/38/562975938.db2.gz OHYDAZXXQMGWMS-UYCVCSCRSA-N 0 0 465.514 1.172 1 0 JDAFRN COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2cn3cccc(C)c3n2)c1OC ZINC000013637124 562980058 /nfs/dbraw/zinc/98/00/58/562980058.db2.gz DIMVJGVLOZDYKD-LJQANCHMSA-N 0 0 451.527 1.667 3 0 JDAFRN CC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C ZINC000013687106 562984546 /nfs/dbraw/zinc/98/45/46/562984546.db2.gz FAFPDPUKDHZLFG-DOIMZLEPSA-N 0 0 489.635 1.207 1 0 JDAFRN CC(C)[C@H](NC(=O)Cn1cc(Cc2ccccc2)cc(NC(=O)C(N)=O)c1=O)C(=O)C(F)(F)F ZINC000013738579 562986530 /nfs/dbraw/zinc/98/65/30/562986530.db2.gz ULWXQXXSOAIPQO-KRWDZBQOSA-N 0 0 480.443 1.135 1 0 JDAFRN COC(=O)C(=O)Nc1ccc(-c2ccccc2)n(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1=O ZINC000013738734 562986580 /nfs/dbraw/zinc/98/65/80/562986580.db2.gz JQGNLWUFRLPOHQ-KRWDZBQOSA-N 0 0 481.427 1.899 1 0 JDAFRN COC(=O)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C ZINC000013740117 562986731 /nfs/dbraw/zinc/98/67/31/562986731.db2.gz AHIQMJAHUWYWJP-UFYCRDLUSA-N 0 0 489.569 1.811 1 0 JDAFRN CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)cc2c(=O)[nH]c(=O)[nH]c2c1=O)C(=O)C(F)(F)F ZINC000013747017 562988260 /nfs/dbraw/zinc/98/82/60/562988260.db2.gz ZNHHLURDTJYWSY-HNNXBMFYSA-N 0 0 464.400 1.317 1 0 JDAFRN CCCCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-] ZINC000013763348 562990375 /nfs/dbraw/zinc/99/03/75/562990375.db2.gz HHFWUOWERBUTJN-AEFFLSMTSA-N 0 0 461.519 1.730 1 0 JDAFRN C[NH2+][C@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)[O-] ZINC000013765463 562990587 /nfs/dbraw/zinc/99/05/87/562990587.db2.gz NETWGENZKBHHIR-USCONSEESA-N 0 0 453.539 1.682 1 0 JDAFRN C[C@@H](NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)C(F)(F)F ZINC000013775856 562990833 /nfs/dbraw/zinc/99/08/33/562990833.db2.gz XMFIGYDGGPBWIU-MBNYWOFBSA-N 0 0 495.543 1.098 1 0 JDAFRN CCCN(CCc1ccc(Cl)cc1Cl)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O ZINC000013778788 562991270 /nfs/dbraw/zinc/99/12/70/562991270.db2.gz GECSHGIJOCAZTF-CGTJXYLNSA-N 0 0 458.342 1.974 1 0 JDAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)c2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H]1O ZINC000013780798 562991991 /nfs/dbraw/zinc/99/19/91/562991991.db2.gz FBMOMQNCWCOOAE-PBQROFAYSA-N 0 0 488.504 1.501 1 0 JDAFRN O=C1C[C@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cc(Cl)cn12 ZINC000013781472 562992170 /nfs/dbraw/zinc/99/21/70/562992170.db2.gz RQBSBAWUPNEWKX-KRWDZBQOSA-N 0 0 454.639 1.968 1 0 JDAFRN Cc1cccc(S(=O)(=O)N[C@@H](CNC(=O)Cc2cc(-c3ccc(C(N)=[NH2+])cc3)no2)C(=O)[O-])c1 ZINC000013796447 562993238 /nfs/dbraw/zinc/99/32/38/562993238.db2.gz XGFWFKBESPHYBA-IBGZPJMESA-N 0 0 485.522 1.024 1 0 JDAFRN C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1Cl)C(F)(F)F ZINC000013808763 562995596 /nfs/dbraw/zinc/99/55/96/562995596.db2.gz SORDPRCCLIYEOW-OAHLLOKOSA-N 0 0 459.874 1.202 1 0 JDAFRN Nc1nc(NCC(c2ccccc2)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013823870 562998103 /nfs/dbraw/zinc/99/81/03/562998103.db2.gz QFNGBWQFRSJJRO-ZDXOVATRSA-N 0 0 462.510 1.264 1 0 JDAFRN COc1ccc(Cl)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000013831835 562999494 /nfs/dbraw/zinc/99/94/94/562999494.db2.gz PUBBTHOCVQRTEP-UHFFFAOYSA-N 0 0 488.971 1.815 1 0 JDAFRN O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)c1ccc(-c2ccncc2)cc1 ZINC000013860420 563002058 /nfs/dbraw/zinc/00/20/58/563002058.db2.gz MMLBBJANSCNKQK-UHFFFAOYSA-N 0 0 450.520 1.777 1 0 JDAFRN CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NS(C)(=O)=O)C(C)C)C(=O)c1nnc(C(C)(C)C)o1 ZINC000013862583 563002976 /nfs/dbraw/zinc/00/29/76/563002976.db2.gz VNMYAZZOBUZBSF-JYJNAYRXSA-N 0 0 499.634 1.255 1 0 JDAFRN CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(COCC(=O)[O-])cc3)CC2)ccc1O ZINC000013862648 563003102 /nfs/dbraw/zinc/00/31/02/563003102.db2.gz SDGBOACSFGQGSM-QFIPXVFZSA-N 0 0 493.582 1.657 1 0 JDAFRN O=C([O-])CCCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000013883486 563004215 /nfs/dbraw/zinc/00/42/15/563004215.db2.gz XMZIYSOYFKBPBU-IVFPCRHHSA-N 0 0 456.539 1.696 1 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 ZINC000013909353 563004495 /nfs/dbraw/zinc/00/44/95/563004495.db2.gz KSYQFBRGFAUSLN-UWGLWZPFSA-N 0 0 465.399 1.653 1 0 JDAFRN CC(C)(C)[C@H](NC(=O)OC1CC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C ZINC000014949696 563006933 /nfs/dbraw/zinc/00/69/33/563006933.db2.gz BUKGMBSBQLONCZ-CNMWIUBYSA-N 0 0 490.601 1.112 1 0 JDAFRN C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950061 563007056 /nfs/dbraw/zinc/00/70/56/563007056.db2.gz ICLOZQFWTRAYPX-LIRRHRJNSA-N 0 0 465.959 1.620 1 0 in-vivo JDAFRN [NH3+][C@@H](CC(=O)N1CSC[C@H]1C(=O)NCc1ccc(CC(=O)[O-])cc1)Cc1ccccc1F ZINC000014958951 563008169 /nfs/dbraw/zinc/00/81/69/563008169.db2.gz MRWXMYCVFBXAGU-QUCCMNQESA-N 0 0 459.543 1.931 1 0 JDAFRN CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C\CSCCC(=O)N[C@@H](C)C(=O)N1 ZINC000014960530 563008373 /nfs/dbraw/zinc/00/83/73/563008373.db2.gz SZQXWWGPBYKSPP-PAXAMTNXSA-N 0 0 459.678 1.706 1 0 JDAFRN C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1 ZINC000015935509 563011940 /nfs/dbraw/zinc/01/19/40/563011940.db2.gz CAOOSGTYRHHYEE-INIZCTEOSA-N 0 0 485.541 1.964 3 0 JDAFRN CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)NCCCCCNC(=O)OC(C)(C)C ZINC000015935428 563011942 /nfs/dbraw/zinc/01/19/42/563011942.db2.gz KCVHFGFPHUIUFI-UHFFFAOYSA-N 0 0 453.540 1.906 3 0 JDAFRN CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccccc3)C2)CC1 ZINC000015935578 563012005 /nfs/dbraw/zinc/01/20/05/563012005.db2.gz DFKHCTMSWQYCAV-LJQANCHMSA-N 0 0 452.577 1.076 3 0 JDAFRN Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(SCc2ccc(Br)cc2)n1 ZINC000017313835 563014068 /nfs/dbraw/zinc/01/40/68/563014068.db2.gz ACESJTDCKDSICF-YGSHXTJESA-N 0 0 468.333 1.075 3 0 JDAFRN CN(C(=O)[C@H](Cc1ccc([C@H](N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CC1 ZINC000019172654 563014771 /nfs/dbraw/zinc/01/47/71/563014771.db2.gz ZZKGLFBXUGAYQY-XZOQPEGZSA-N 0 0 467.595 1.771 1 0 JDAFRN O=C(C1CCN(c2nnc(N3CCCC3=O)s2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020466490 563016134 /nfs/dbraw/zinc/01/61/34/563016134.db2.gz OINAMDBFZVJHDI-UHFFFAOYSA-N 0 0 498.609 1.954 3 0 JDAFRN CCOC(=O)CN1CCN(C[C@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1 ZINC000022448520 563017052 /nfs/dbraw/zinc/01/70/52/563017052.db2.gz IQHUNRUDSIXLEE-QFIPXVFZSA-N 0 0 493.564 1.948 1 0 JDAFRN CCOC(=O)N1CCC(Nc2c(=O)c(=O)c2NCCN2CCN(Cc3ccccc3)CC2)CC1 ZINC000022796530 563017120 /nfs/dbraw/zinc/01/71/20/563017120.db2.gz PAQKGNKIEUYUOB-FVNHVHOESA-N 0 0 469.586 1.214 1 0 JDAFRN CN1CCN([C@@H](c2nnnn2C2CCCC2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000022866732 563017322 /nfs/dbraw/zinc/01/73/22/563017322.db2.gz LYUDNLUSRNWADG-OAQYLSRUSA-N 0 0 451.531 1.738 3 0 JDAFRN COC(=O)c1ccc([C@H](c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)N2CCOCC2)cc1 ZINC000025778075 563020605 /nfs/dbraw/zinc/02/06/05/563020605.db2.gz BGKUSLFKKXJYIO-OAQYLSRUSA-N 0 0 464.522 1.386 3 0 JDAFRN CCOC(=O)C1=NO[C@]2(C(=O)CO)[C@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C ZINC000025993262 563021201 /nfs/dbraw/zinc/02/12/01/563021201.db2.gz YNGNRWZAHNJPGG-RHFLNWSYSA-N 0 0 457.523 1.741 1 0 JDAFRN NC(=[NH2+])c1ccc(C2=NO[C@@H](CC(=O)N[C@@H](CC(=O)[O-])C(=O)N3CCC4CCC(CC4)C3)C2)cc1 ZINC000026170247 563023288 /nfs/dbraw/zinc/02/32/88/563023288.db2.gz HPCBRWYPXZMLRE-PPUKURFZSA-N 0 0 483.569 1.852 1 0 JDAFRN NC(=[NH2+])c1ccc(C(=O)NC[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC(CC(=O)[O-])CC2)cc1 ZINC000026254565 563024495 /nfs/dbraw/zinc/02/44/95/563024495.db2.gz NAGGVYZLGKQTIG-HXUWFJFHSA-N 0 0 466.538 1.978 1 0 JDAFRN NC(=[NH2+])c1ccc(C(=O)N[C@@H](CC(=O)N2CCC(CC(=O)[O-])CC2)C(=O)Oc2ccccc2)cc1 ZINC000026254870 563024607 /nfs/dbraw/zinc/02/46/07/563024607.db2.gz WYFPTFRLPCBSJU-FQEVSTJZSA-N 0 0 480.521 1.778 1 0 JDAFRN CCC[C@H](NC(=O)C[C@@H]1CC(=O)c2ccc(OC)cc21)C(=O)N[C@H](CC(C)C)C(=O)NCC(N)=O ZINC000026261169 563024701 /nfs/dbraw/zinc/02/47/01/563024701.db2.gz SSWDEFUBBKZZBM-RYGJVYDSSA-N 0 0 488.585 1.173 1 0 JDAFRN CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCCC[NH3+])[C@H]2C(=O)[O-])CC1)C(C)C ZINC000026295342 563026019 /nfs/dbraw/zinc/02/60/19/563026019.db2.gz IDTMTZPIRKJQBO-SJORKVTESA-N 0 0 454.568 1.972 1 0 JDAFRN CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2nnn(Cc3ccccc3)c2=O)CC1 ZINC000026390715 563027170 /nfs/dbraw/zinc/02/71/70/563027170.db2.gz UGHQDDVLXWDDES-UHFFFAOYSA-N 0 0 492.580 1.939 1 0 JDAFRN CCOC(=O)CCN1CCN(C[C@H]2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1 ZINC000026488285 563028363 /nfs/dbraw/zinc/02/83/63/563028363.db2.gz AHOXLNQGJUNVGF-SFHVURJKSA-N 0 0 461.519 1.264 1 0 JDAFRN CC(=O)SCCOP(=O)(OCCSC(C)=O)OC[C@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)O1 ZINC000026570068 563029927 /nfs/dbraw/zinc/02/99/27/563029927.db2.gz PIVYDOWNVLGEEG-ZBFHGGJFSA-N 0 0 496.500 1.932 1 0 JDAFRN COC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000026576263 563030581 /nfs/dbraw/zinc/03/05/81/563030581.db2.gz BOLHVRLQFPOVLP-UXHICEINSA-N 0 0 476.551 1.617 1 0 JDAFRN Nc1nc(NCC(c2ccccc2)c2ccccc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000026576341 563030609 /nfs/dbraw/zinc/03/06/09/563030609.db2.gz QFNGBWQFRSJJRO-CFKGEZKQSA-N 0 0 462.510 1.264 1 0 JDAFRN CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=[NH+]CCCN3)c2)CC1)C(=O)[O-] ZINC000026576636 563030675 /nfs/dbraw/zinc/03/06/75/563030675.db2.gz HLXLTYRHIUOBBV-FQEVSTJZSA-N 0 0 488.589 1.712 1 0 JDAFRN OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3NN2CC=C(c3ccccc3)CC2)[C@H](O)[C@@H]1O ZINC000026638967 563031480 /nfs/dbraw/zinc/03/14/80/563031480.db2.gz JNNYZBNVSXWLMB-WVSUBDOOSA-N 0 0 458.906 1.207 1 0 JDAFRN CCCS(=O)(=O)N[C@H]1CO[C@@H](C/C=C/C(=O)OCCCCCCCCC(=O)OC)[C@H](O)[C@@H]1O ZINC000026671647 563033321 /nfs/dbraw/zinc/03/33/21/563033321.db2.gz UEOJDPYIFAOQLD-SIASQZNHSA-N 0 0 493.619 1.198 1 0 JDAFRN CS(=O)(=O)Nc1ccc(OCCN2CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)cc1 ZINC000026719287 563033788 /nfs/dbraw/zinc/03/37/88/563033788.db2.gz OARAVECYCGSVNG-UHFFFAOYSA-N 0 0 496.611 1.266 1 0 JDAFRN COCCc1ccc(OC[C@H](O)CN2CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)cc1 ZINC000026727489 563034053 /nfs/dbraw/zinc/03/40/53/563034053.db2.gz KGHMBTJPFPFRKU-JOCHJYFZSA-N 0 0 491.610 1.445 1 0 JDAFRN O=C([O-])C[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC3=[NH+]CCCN3)c2)C1)c1ccc2c(c1)OCO2 ZINC000026735110 563034432 /nfs/dbraw/zinc/03/44/32/563034432.db2.gz DRZSFOQHHTVBQV-LPHOPBHVSA-N 0 0 493.520 1.862 1 0 JDAFRN COC(=O)CO[P@](=O)(OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 ZINC000026817938 563035579 /nfs/dbraw/zinc/03/55/79/563035579.db2.gz PSKOXBLIWSKVAO-JDEFPPCYSA-N 0 0 452.356 1.692 1 0 JDAFRN Cn1c2ccccc2nc1N1CCN(C[C@@H](O)COc2ccc(NS(C)(=O)=O)cc2)CC1 ZINC000026969264 563038292 /nfs/dbraw/zinc/03/82/92/563038292.db2.gz FOAOJGFEJYYQFU-GOSISDBHSA-N 0 0 459.572 1.507 1 0 JDAFRN Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2)c(=O)n1CC(=O)NC[C@@H]1CCc2n[nH]cc2C1 ZINC000026973921 563038471 /nfs/dbraw/zinc/03/84/71/563038471.db2.gz WCLFVBTXDMPARP-QGZVFWFLSA-N 0 0 487.557 1.882 1 0 JDAFRN COc1ccccc1C1=C(c2cn(CCCNS(C)(=O)=O)c3ncccc23)C(=O)NC1=O ZINC000026977569 563038561 /nfs/dbraw/zinc/03/85/61/563038561.db2.gz HWNCVVIALYGUHT-UHFFFAOYSA-N 0 0 454.508 1.551 1 0 JDAFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCNS(=O)(=O)CCOCCCc1ccccc1)ccc2[O-] ZINC000026979232 563038573 /nfs/dbraw/zinc/03/85/73/563038573.db2.gz ACFQPMMWHGOWAP-UHFFFAOYSA-N 0 0 479.624 1.996 1 0 JDAFRN COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)NCCO ZINC000027083253 563039052 /nfs/dbraw/zinc/03/90/52/563039052.db2.gz YFOJGBFFZWITKJ-DLPLYFIVSA-N 0 0 471.462 1.990 1 0 JDAFRN CC(C)N1C(=O)c2ccccc2[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](O)c2cc(F)cc(F)c2)C(=O)N1C ZINC000027108583 563040553 /nfs/dbraw/zinc/04/05/53/563040553.db2.gz LSVTUWOGOWCXDN-SVIJTADQSA-N 0 0 488.491 1.598 1 0 JDAFRN CC(C)CCNC(=O)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C ZINC000027213675 563042185 /nfs/dbraw/zinc/04/21/85/563042185.db2.gz TZZAKFIUSWUKPG-SKPFHBQLSA-N 0 0 484.682 1.734 1 0 JDAFRN CC(=O)[C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C(=O)CO)c1 ZINC000027522636 563045118 /nfs/dbraw/zinc/04/51/18/563045118.db2.gz ZKACQIKOUQHCSH-NJYVYQBISA-N 0 0 469.538 1.037 1 0 JDAFRN O=C1O[C@@H]([C@H](O)Cn2cc(F)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000027548073 563045918 /nfs/dbraw/zinc/04/59/18/563045918.db2.gz ATUWPBHVHXDMNH-MOPGFXCFSA-N 0 0 468.437 1.607 1 0 JDAFRN COc1ccc(CCNC(=O)[C@H](CC(=O)[O-])NC(=O)CCCOc2ccc(C(N)=[NH2+])cc2)cc1 ZINC000027562457 563047004 /nfs/dbraw/zinc/04/70/04/563047004.db2.gz KTGBGDWTJMDGNL-FQEVSTJZSA-N 0 0 470.526 1.457 1 0 JDAFRN COc1ccc2c(c1)OC[C@H](C(=O)N1CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC1)O2 ZINC000027650256 563048498 /nfs/dbraw/zinc/04/84/98/563048498.db2.gz RRIDWOCNSSODKC-OAQYLSRUSA-N 0 0 481.509 1.726 1 0 JDAFRN COc1cc2nc(N3CCN(C(=O)[C@H]4COc5cc(C(C)=O)ccc5O4)CC3)nc(N)c2cc1OC ZINC000027653072 563048865 /nfs/dbraw/zinc/04/88/65/563048865.db2.gz VDOZZXUKZXUDJH-JOCHJYFZSA-N 0 0 493.520 1.920 1 0 JDAFRN CCCO[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OCC(Cl)(Cl)Cl ZINC000027704998 563049499 /nfs/dbraw/zinc/04/94/99/563049499.db2.gz RIORHCUGGPKZOH-RHWCLVAVSA-N 0 0 496.668 1.383 1 0 JDAFRN CCCO[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OCC(Cl)(Cl)Cl ZINC000027705003 563049510 /nfs/dbraw/zinc/04/95/10/563049510.db2.gz RIORHCUGGPKZOH-WDHRLJATSA-N 0 0 496.668 1.383 1 0 JDAFRN CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)CC(C)C ZINC000027998706 563054319 /nfs/dbraw/zinc/05/43/19/563054319.db2.gz FBTMHXTZDTVUPS-NMLBUPMWSA-N 0 0 470.655 1.486 1 0 JDAFRN CC(C)CC(=O)N[C@H](C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)NC(C)C)C(C)C ZINC000028007632 563054568 /nfs/dbraw/zinc/05/45/68/563054568.db2.gz JVBPNHQVVSXGIC-WEMPKCCASA-N 0 0 470.655 1.485 1 0 JDAFRN C[S@](=O)CC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 ZINC000028018211 563055162 /nfs/dbraw/zinc/05/51/62/563055162.db2.gz QOUAKCSJKQEPLO-GDLZYMKVSA-N 0 0 454.618 1.298 1 0 JDAFRN C[NH2+][C@H](C(=O)N[C@@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)[C@@H](C)O)C(C)(C)c1ccccc1 ZINC000028347783 563060840 /nfs/dbraw/zinc/06/08/40/563060840.db2.gz QOQBALXJNREIME-WKMGTNMVSA-N 0 0 461.603 1.932 1 0 JDAFRN [NH3+][C@H](CC(=O)N1CSC[C@H]1C(=O)NCc1ccc(CC(=O)[O-])cc1)Cc1ccccc1F ZINC000028366368 563062039 /nfs/dbraw/zinc/06/20/39/563062039.db2.gz MRWXMYCVFBXAGU-ICSRJNTNSA-N 0 0 459.543 1.931 1 0 JDAFRN Cc1cc(N)c(C(=O)CCc2ccc3ccccc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000028386362 563063301 /nfs/dbraw/zinc/06/33/01/563063301.db2.gz WKPBVEUJSMWTPM-XDXGNBCUSA-N 0 0 467.518 1.725 1 0 JDAFRN Cc1cc(O)c(C(=O)CCc2ccc3ccccc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000028391147 563063602 /nfs/dbraw/zinc/06/36/02/563063602.db2.gz HZQBMUPOYJUQAR-XDXGNBCUSA-N 0 0 468.502 1.848 1 0 JDAFRN COC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2OC2Sc3ccccc3S2)c(=O)n1 ZINC000028461796 563064583 /nfs/dbraw/zinc/06/45/83/563064583.db2.gz POTZPXDBOBWOMZ-ZAOWEBSESA-N 0 0 453.498 1.239 1 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(CO)C/C1=C\n1cnc2c1ncnc2N)Oc1ccccc1 ZINC000028474691 563065762 /nfs/dbraw/zinc/06/57/62/563065762.db2.gz LQQPJDYUEDRRQU-PFJJXCOKSA-N 0 0 488.441 1.987 1 0 JDAFRN C[C@]1(O)[C@@H](O)[C@@H](n2cnc3c2ncnc3NCc2cccc(I)c2)O[C@@H]1CO ZINC000028522419 563066535 /nfs/dbraw/zinc/06/65/35/563066535.db2.gz PHJVRZRTVOISSE-WZPWBUNQSA-N 0 0 497.293 1.045 1 0 JDAFRN O=C(CNC(=O)CNC(=O)c1ccc(I)cc1)NCCc1ccccc1 ZINC000028522600 563066594 /nfs/dbraw/zinc/06/65/94/563066594.db2.gz HTTYBJFSSBOHCG-UHFFFAOYSA-N 0 0 465.291 1.496 1 0 JDAFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)N1[C@@H](Cc1ccccc1)C(=O)NCC(C)C ZINC000028525126 563067489 /nfs/dbraw/zinc/06/74/89/563067489.db2.gz AEZZCFDDKMKSKI-VABKMULXSA-N 0 0 479.577 1.871 1 0 JDAFRN CCOC(=O)[C@H]1[C@H](C(=O)OCC)N1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C ZINC000028530147 563068628 /nfs/dbraw/zinc/06/86/28/563068628.db2.gz POOZGSRLIRHTHZ-WNRNVDISSA-N 0 0 497.589 1.622 1 0 JDAFRN O=C(NCCCN1CCOCC1)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(Cl)cc1)c2=O ZINC000028642395 563072906 /nfs/dbraw/zinc/07/29/06/563072906.db2.gz WLYLIKBNGQZDFH-UHFFFAOYSA-N 0 0 456.930 1.844 1 0 JDAFRN COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@@H](OC)O[C@@H]3OC)C[C@@]12C ZINC000028702035 563074521 /nfs/dbraw/zinc/07/45/21/563074521.db2.gz CCPPGQSOZMDHEU-HSONCTAFSA-N 0 0 494.537 1.936 1 0 JDAFRN COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@@H](OC)O[C@H]3OC)C[C@@]12C ZINC000028702031 563074540 /nfs/dbraw/zinc/07/45/40/563074540.db2.gz CCPPGQSOZMDHEU-UPXLQWKDSA-N 0 0 494.537 1.936 1 0 JDAFRN Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccnc(N)n2)c1 ZINC000028709945 563076020 /nfs/dbraw/zinc/07/60/20/563076020.db2.gz JLWGOTTZQKBHMS-UHFFFAOYSA-N 0 0 454.922 1.799 1 0 JDAFRN Cc1cncc([C@@H]2CCO[P@@](=O)(OC[C@H]3O[C@@H](n4cnc5c4ncnc5N)[C@](C)(O)[C@@H]3O)O2)c1 ZINC000028710258 563076079 /nfs/dbraw/zinc/07/60/79/563076079.db2.gz FYTFKQYWUIUZAJ-HKVUZFLGSA-N 0 0 492.429 1.424 1 0 JDAFRN Cc1cncc([C@H]2CCO[P@@](=O)(OC[C@H]3O[C@@H](n4cnc5c4ncnc5N)[C@](C)(O)[C@@H]3O)O2)c1 ZINC000028710259 563076125 /nfs/dbraw/zinc/07/61/25/563076125.db2.gz FYTFKQYWUIUZAJ-JYZOASETSA-N 0 0 492.429 1.424 1 0 JDAFRN C[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@H](c3cccc(F)c3)O2)O[C@H]1n1cnc2c1ncnc2N ZINC000028710218 563076127 /nfs/dbraw/zinc/07/61/27/563076127.db2.gz GYIVXXSSKNWDSP-VJRJCYQWSA-N 0 0 495.404 1.860 1 0 JDAFRN C[C@@]1(O)[C@H](O)[C@@H](CO[P@]2(=O)OCC[C@H](c3cccc(F)c3)O2)O[C@H]1n1cnc2c1ncnc2N ZINC000028710219 563076130 /nfs/dbraw/zinc/07/61/30/563076130.db2.gz GYIVXXSSKNWDSP-JYZOASETSA-N 0 0 495.404 1.860 1 0 JDAFRN O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc([C@@H](O)CN3CCOCC3)nc2)c(F)c1 ZINC000028711448 563076488 /nfs/dbraw/zinc/07/64/88/563076488.db2.gz RAGWPQFFUXAZND-AVRDEDQJSA-N 0 0 468.489 1.870 1 0 JDAFRN O=C(CN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)N1C[C@@H](O)[C@@H](O)C1 ZINC000028818282 563080105 /nfs/dbraw/zinc/08/01/05/563080105.db2.gz AROCOBNDRMAFQI-OIISXLGYSA-N 0 0 488.953 1.135 1 0 JDAFRN O=C(CN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)N1C[C@@H](O)[C@@H](O)C1 ZINC000028818280 563080107 /nfs/dbraw/zinc/08/01/07/563080107.db2.gz AROCOBNDRMAFQI-BHYGNILZSA-N 0 0 488.953 1.135 1 0 JDAFRN Cc1ncn(-c2nccc3c(S(=O)(=O)N4CCN(C(=O)c5ccccc5)C[C@@H]4C)c[nH]c32)n1 ZINC000028826974 563082612 /nfs/dbraw/zinc/08/26/12/563082612.db2.gz RYIOKBONSZPVHX-HNNXBMFYSA-N 0 0 465.539 1.987 1 0 JDAFRN Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NC(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O ZINC000028864723 563083613 /nfs/dbraw/zinc/08/36/13/563083613.db2.gz OEONQEKJLJOUNI-ZCNNSNEGSA-N 0 0 466.563 1.747 1 0 JDAFRN Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NCc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O ZINC000028864761 563083615 /nfs/dbraw/zinc/08/36/15/563083615.db2.gz IIVMPGBHYHZMAQ-ZNMIVQPWSA-N 0 0 492.907 1.830 1 0 JDAFRN CCCCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000028875918 563084363 /nfs/dbraw/zinc/08/43/63/563084363.db2.gz PROGFIIVHZJZAO-IHPCNDPISA-N 0 0 473.574 1.328 1 0 JDAFRN CCCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000028875950 563084412 /nfs/dbraw/zinc/08/44/12/563084412.db2.gz WOWYTGIFFYBMBC-SXLOBPIMSA-N 0 0 473.574 1.328 1 0 JDAFRN CCOC(=O)/C=C(\C)COc1ccc(C[C@H]2CCCC[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000028878196 563084549 /nfs/dbraw/zinc/08/45/49/563084549.db2.gz VZWRRTUUTOTJSI-QJVCHLRWSA-N 0 0 494.581 1.493 1 0 JDAFRN CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NCCN4CCOCC4)n[nH]c2-3)C(=O)O1 ZINC000028950261 563086924 /nfs/dbraw/zinc/08/69/24/563086924.db2.gz IJFZWYGJGJVDDN-IBGZPJMESA-N 0 0 468.558 1.771 1 0 JDAFRN CNC(=S)OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3NC2CCCC2)[C@](C)(O)[C@@H]1O ZINC000029040291 563091344 /nfs/dbraw/zinc/09/13/44/563091344.db2.gz HRNDSWNULCAEJC-UOYMAUKRSA-N 0 0 456.956 1.364 1 0 JDAFRN CC(=O)c1cc(Cl)ccc1Sc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000029058438 563093758 /nfs/dbraw/zinc/09/37/58/563093758.db2.gz RHIHHPCBIGTNDO-IWCJZZDYSA-N 0 0 451.892 1.027 1 0 JDAFRN CCNC(=O)Cn1cnc(C)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O ZINC000029125880 563095015 /nfs/dbraw/zinc/09/50/15/563095015.db2.gz YEMXHITYYCLJSI-UHFFFAOYSA-N 0 0 457.556 1.788 1 0 JDAFRN O=C(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)c1nn(Cc2cc(Cl)cc(Cl)c2)c2ccccc12 ZINC000029127444 563095751 /nfs/dbraw/zinc/09/57/51/563095751.db2.gz TUTIZQJRDZQKND-YXRUOGEQSA-N 0 0 483.304 1.348 1 0 JDAFRN CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1 ZINC000029226011 563098957 /nfs/dbraw/zinc/09/89/57/563098957.db2.gz VNLVDIOEQHQDRQ-PMACEKPBSA-N 0 0 471.510 1.543 1 0 JDAFRN CC1(C)NC(=O)N(C[C@H](COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)N(O)C=O)C1=O ZINC000029320471 563100174 /nfs/dbraw/zinc/10/01/74/563100174.db2.gz TUACOILKNZYSRO-QGZVFWFLSA-N 0 0 475.523 1.683 1 0 JDAFRN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@@H](CC(=O)OCCO)c2cc3ccccc3nc2-1 ZINC000029395819 563102147 /nfs/dbraw/zinc/10/21/47/563102147.db2.gz ZLEFWBOEZVHNKB-UUOWRZLLSA-N 0 0 450.447 1.546 1 0 JDAFRN C[C@@H](n1cnc2cc(S(C)(=O)=O)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000029554072 563106593 /nfs/dbraw/zinc/10/65/93/563106593.db2.gz GBJIWOFWWDJKSX-LRTDBIEQSA-N 0 0 475.477 1.819 1 0 JDAFRN O=C(CN1CCOCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CN3CCOCC3)ccc1-2 ZINC000031848034 563108610 /nfs/dbraw/zinc/10/86/10/563108610.db2.gz QCJLNYOGIJVQMH-UHFFFAOYSA-N 0 0 464.522 1.439 1 0 JDAFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)N1[C@H](Cc1ccccc1)C(=O)NCC(C)C ZINC000033818995 563110878 /nfs/dbraw/zinc/11/08/78/563110878.db2.gz AEZZCFDDKMKSKI-ZRBLBEILSA-N 0 0 479.577 1.871 1 0 JDAFRN COC(=O)[C@H](C)N[P@@](=O)(OC[C@]1(CO)C/C1=C\n1cnc2c1ncnc2N)Oc1ccccc1 ZINC000033816303 563110891 /nfs/dbraw/zinc/11/08/91/563110891.db2.gz LQQPJDYUEDRRQU-SKUGUXFHSA-N 0 0 488.441 1.987 1 0 JDAFRN NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NSC(=S)N3CCOCC3)cc2)cc1 ZINC000034717883 563114864 /nfs/dbraw/zinc/11/48/64/563114864.db2.gz MSZBMHGVHMVLSL-UHFFFAOYSA-N 0 0 488.638 1.812 1 0 JDAFRN NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NSC(=S)N3CCOCC3)cc2)c1 ZINC000034717867 563114890 /nfs/dbraw/zinc/11/48/90/563114890.db2.gz VWJONQJOSJAUSS-UHFFFAOYSA-N 0 0 488.638 1.812 1 0 JDAFRN Cc1ncn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c32)n1 ZINC000034821008 563116693 /nfs/dbraw/zinc/11/66/93/563116693.db2.gz BYCDUDVXHQBFLJ-UHFFFAOYSA-N 0 0 461.457 1.758 1 0 JDAFRN CC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C[C@@H]1CC(=O)NCc1ccc2c(c1)OCO2 ZINC000035272758 563119869 /nfs/dbraw/zinc/11/98/69/563119869.db2.gz PRXHAUDSZIOYDL-IBGZPJMESA-N 0 0 477.525 1.443 1 0 JDAFRN CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c4cccc5c4n(c3=O)CCCC(=O)N5)cc1C2 ZINC000035850775 563120799 /nfs/dbraw/zinc/12/07/99/563120799.db2.gz KEAKEOFPVQMZEM-RUZDIDTESA-N 0 0 488.504 1.193 1 0 JDAFRN C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCC(F)(F)C(F)F)cc3)CC2)NC(=O)NC1=O ZINC000035922798 563121322 /nfs/dbraw/zinc/12/13/22/563121322.db2.gz NWYAUZLEGMZWIR-GOSISDBHSA-N 0 0 497.467 1.737 1 0 JDAFRN COc1ccc(CNS(=O)(=O)c2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)nc1 ZINC000036124086 563122402 /nfs/dbraw/zinc/12/24/02/563122402.db2.gz HCCJJWRLOLTJKG-UHFFFAOYSA-N 0 0 455.496 1.114 1 0 JDAFRN CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c4ccccc4n(-c4ccccn4)c3=O)cc1C2 ZINC000036177994 563123402 /nfs/dbraw/zinc/12/34/02/563123402.db2.gz BZGALMKCNIYKHV-AREMUKBSSA-N 0 0 482.500 1.845 1 0 JDAFRN CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)N1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C ZINC000036178750 563123538 /nfs/dbraw/zinc/12/35/38/563123538.db2.gz POOZGSRLIRHTHZ-XSLAGTTESA-N 0 0 497.589 1.622 1 0 JDAFRN O=S(=O)(NC1CCN(S(=O)(=O)c2c(F)cccc2F)CC1)c1ccc2c(c1)OCCO2 ZINC000036380419 563127624 /nfs/dbraw/zinc/12/76/24/563127624.db2.gz ZBWKUXSCHRYUKC-UHFFFAOYSA-N 0 0 474.507 1.868 3 0 JDAFRN COc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(F)c1 ZINC000036380416 563127638 /nfs/dbraw/zinc/12/76/38/563127638.db2.gz UQDJFCZMYRCYRQ-UHFFFAOYSA-N 0 0 490.506 1.440 1 0 JDAFRN CC(C)(C)OC(=O)N1CCN(C(=O)c2nc[nH]c2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000036388095 563129319 /nfs/dbraw/zinc/12/93/19/563129319.db2.gz GZRNOOYGOKZWRC-UHFFFAOYSA-N 0 0 492.577 1.796 3 0 JDAFRN CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(C[C@H]3CCCO3)C(=O)[C@@]12C ZINC000036389005 563129733 /nfs/dbraw/zinc/12/97/33/563129733.db2.gz WMHCHVFJUBEHLY-KCYCFVLESA-N 0 0 458.511 1.546 3 0 JDAFRN CC[C@@H](C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@](O)(CO)[C@H]21 ZINC000038336110 563133891 /nfs/dbraw/zinc/13/38/91/563133891.db2.gz NWKWZYXSZTVTRL-PPACZWSSSA-N 0 0 476.522 1.889 1 0 biogenic,in-vitro JDAFRN Cc1cc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)ccc1S(=O)(=O)N1CCN(C)CC1 ZINC000038384453 563134165 /nfs/dbraw/zinc/13/41/65/563134165.db2.gz YCEFMZAYKBJXMZ-UHFFFAOYSA-N 0 0 467.555 1.618 1 0 JDAFRN O[C@H]1[C@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)O[C@H](CSc2ccc(F)cc2F)[C@H]1O ZINC000038471596 563134782 /nfs/dbraw/zinc/13/47/82/563134782.db2.gz GJLUJCRJDFVKER-AUFSPBJRSA-N 0 0 465.482 1.717 1 0 JDAFRN NC(=O)C[C@@H]1CCCc2sc3[nH]c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc(=O)c3c21 ZINC000039153190 563136270 /nfs/dbraw/zinc/13/62/70/563136270.db2.gz ITADELAVAWJACR-NSHDSACASA-N 0 0 467.507 1.541 1 0 in-vivo JDAFRN O=C(Cn1c2ccccc2n(-c2ccccn2)c1=O)Nc1ccc2c(c1)C[C@]1(CC(=O)NC1=O)C2 ZINC000040392411 563137980 /nfs/dbraw/zinc/13/79/80/563137980.db2.gz UHCWYPKKIDOAEC-SANMLTNESA-N 0 0 467.485 1.957 1 0 JDAFRN [NH3+][C@@H](CC(=O)N1N=CC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[O-])cc1)Cc1cc(F)c(F)cc1F ZINC000040406009 563140084 /nfs/dbraw/zinc/14/00/84/563140084.db2.gz XYVYGZISFGVNNK-KZULUSFZSA-N 0 0 484.456 1.836 1 0 JDAFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCCS(=O)(=O)NCCOCCc1ccccc1)ccc2[O-] ZINC000040475098 563144374 /nfs/dbraw/zinc/14/43/74/563144374.db2.gz NEWRWHOKGIGNKK-UHFFFAOYSA-N 0 0 479.624 1.996 1 0 JDAFRN COC(=O)CO[P@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1 ZINC000040472082 563144393 /nfs/dbraw/zinc/14/43/93/563144393.db2.gz PSKOXBLIWSKVAO-PRSFHMQYSA-N 0 0 452.356 1.692 1 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C)cc1 ZINC000040488688 563144615 /nfs/dbraw/zinc/14/46/15/563144615.db2.gz KWMSDHOPCRPFOC-ZMXOFMEESA-N 0 0 493.453 1.832 1 0 JDAFRN COc1nsc(OCCOCCOCCOCCOc2nsnc2[C@H]2C=CCCN2C)n1 ZINC000040575647 563146328 /nfs/dbraw/zinc/14/63/28/563146328.db2.gz PUNXWODWMDLZDP-OAHLLOKOSA-N 0 0 487.604 1.839 1 0 JDAFRN Nc1ccn([C@@H]2O[C@H](CO[P@]3(=O)OCC[C@H](c4cccc(Cl)c4)O3)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000040576500 563146519 /nfs/dbraw/zinc/14/65/19/563146519.db2.gz KITCSYSIFNRLCM-AAJGRZDWSA-N 0 0 473.806 1.401 1 0 JDAFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cccnc2=O)[C@@H](F)[C@@H]1O)Oc1ccccc1 ZINC000040866900 563151203 /nfs/dbraw/zinc/15/12/03/563151203.db2.gz LXWLBMJUHGIEPQ-ARFCXOBASA-N 0 0 471.378 1.195 1 0 JDAFRN COC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc3[nH]c(=O)[nH]c(=O)c3c2)cc1)C(=O)OC ZINC000040873173 563151640 /nfs/dbraw/zinc/15/16/40/563151640.db2.gz HBAXICJZGMNHMO-SFHVURJKSA-N 0 0 468.466 1.053 1 0 JDAFRN COc1cc(-c2ccccc2)c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1-c1ccccc1 ZINC000040875307 563152242 /nfs/dbraw/zinc/15/22/42/563152242.db2.gz WDSDGOGILPOQEE-WTWIIXFESA-N 0 0 454.475 1.914 1 0 JDAFRN [NH3+][C@@H](CC(=O)N1CCCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)CC1)Cc1cc(F)c(F)cc1F ZINC000040898641 563154360 /nfs/dbraw/zinc/15/43/60/563154360.db2.gz QEXWCDAVOLDJFT-MRXNPFEDSA-N 0 0 499.511 1.985 1 0 JDAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3SCc2cccc(Br)c2)[C@H](O)[C@@H]1O ZINC000040900227 563154634 /nfs/dbraw/zinc/15/46/34/563154634.db2.gz LYGQSQMEEGKZDL-LSCFUAHRSA-N 0 0 453.318 1.493 1 0 JDAFRN CC1(C)O[C@@H]2[C@@H](Cn3cc(COc4ccc(Cl)cc4)nn3)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1 ZINC000040900292 563154635 /nfs/dbraw/zinc/15/46/35/563154635.db2.gz OHRLMHDIFRRMKH-NXWXRZEISA-N 0 0 475.889 1.478 1 0 JDAFRN COc1ccccc1N1CCN(CCNC(=O)[C@@H]2CCC(=O)N2C(=O)c2ccccc2)CC1 ZINC000040918653 563156351 /nfs/dbraw/zinc/15/63/51/563156351.db2.gz WOCPJASYJFJYEX-NRFANRHFSA-N 0 0 450.539 1.765 1 0 in-vitro JDAFRN OC[C@H]1O[C@@H](n2cc(I)c3c2ncnc3SCc2ccccc2)[C@H](O)[C@@H]1O ZINC000040936356 563158052 /nfs/dbraw/zinc/15/80/52/563158052.db2.gz IGVKJACQBVXDTB-SCFUHWHPSA-N 0 0 499.330 1.940 1 0 JDAFRN CCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3)nc2c1=O ZINC000040939227 563158714 /nfs/dbraw/zinc/15/87/14/563158714.db2.gz WCNLWPYBWVTRQC-UHFFFAOYSA-N 0 0 494.577 1.606 1 0 JDAFRN CC(C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@](O)(CO)[C@H]21 ZINC000040950351 563159422 /nfs/dbraw/zinc/15/94/22/563159422.db2.gz RJHVTZAZDRWBJX-JSZXBXORSA-N 0 0 462.495 1.499 1 0 biogenic,in-vitro JDAFRN O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)[C@@H]2CCOC2)CC1 ZINC000040950859 563159581 /nfs/dbraw/zinc/15/95/81/563159581.db2.gz LFBIBRZDFVGXGR-QGZVFWFLSA-N 0 0 464.497 1.974 1 0 JDAFRN CC(=O)Nc1ccc(S(=O)(=O)N(CCOC(=O)C(C)(C)C)Cn2cc(C)c(=O)[nH]c2=O)cc1 ZINC000040952278 563159840 /nfs/dbraw/zinc/15/98/40/563159840.db2.gz JYOAVXQXOQPPCT-UHFFFAOYSA-N 0 0 480.543 1.041 1 0 JDAFRN NC(=[NH2+])c1ccc(CNC(=O)CN2c3ccccc3SC[C@H](NC(=O)CCC(=O)[O-])C2=O)cc1 ZINC000042989677 563163929 /nfs/dbraw/zinc/16/39/29/563163929.db2.gz BAHUOFJAFQYNBN-INIZCTEOSA-N 0 0 483.550 1.075 1 0 JDAFRN CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ncc(-c3ccc(OC)nc3)nc21 ZINC000043009300 563163937 /nfs/dbraw/zinc/16/39/37/563163937.db2.gz JYRVFYCHUFJOIV-UHFFFAOYSA-N 0 0 469.546 1.428 1 0 JDAFRN CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCCCn1ccnc1 ZINC000043010251 563164019 /nfs/dbraw/zinc/16/40/19/563164019.db2.gz GKOAYLJMIMPAQN-XPWALMASSA-N 0 0 499.612 1.221 1 0 JDAFRN CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2cnc(-c3ccc(OC)nc3)nc21 ZINC000043061928 563165837 /nfs/dbraw/zinc/16/58/37/563165837.db2.gz WWANSXDWVBPFTR-UHFFFAOYSA-N 0 0 469.546 1.428 1 0 JDAFRN CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1 ZINC000043067848 563166130 /nfs/dbraw/zinc/16/61/30/563166130.db2.gz BKPYBWZBDIXYGS-INIZCTEOSA-N 0 0 478.366 1.911 1 0 JDAFRN CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ccc(-c3ccc(=O)[nH]c3)nc21 ZINC000043069277 563166217 /nfs/dbraw/zinc/16/62/17/563166217.db2.gz WUWMDPONWUCUIR-UHFFFAOYSA-N 0 0 454.531 1.318 1 0 JDAFRN CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1 ZINC000043077873 563166790 /nfs/dbraw/zinc/16/67/90/563166790.db2.gz BZZJZCJRXQYBHZ-XPWALMASSA-N 0 0 482.581 1.529 1 0 JDAFRN O=C(Nc1ncns1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 ZINC000043178793 563168215 /nfs/dbraw/zinc/16/82/15/563168215.db2.gz BUMSTPGCRSCWHI-FZMZJTMJSA-N 0 0 452.504 1.503 1 0 JDAFRN CC(C)[C@@H](C)[C@H](O)[C@@H]1O[C@H]2C[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@]1(C)O ZINC000043617554 563170798 /nfs/dbraw/zinc/17/07/98/563170798.db2.gz WLJSJUHWAWNUMY-AXIDFNICSA-N 0 0 492.653 1.972 1 0 JDAFRN CC(=O)OC[C@H]1O[C@@H](n2cc([C@H]3SCC(=O)N3c3ccccc3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000045245143 563181574 /nfs/dbraw/zinc/18/15/74/563181574.db2.gz KKKSMQZBORMPQH-GMLUQMLDSA-N 0 0 489.506 1.098 1 0 JDAFRN COc1cccc(S(=O)(=O)[N-]N2CCC(C)=C(CC(=O)NCc3ccc(C(N)=[NH2+])cc3)C2=O)c1 ZINC000045245292 563181611 /nfs/dbraw/zinc/18/16/11/563181611.db2.gz GLLWYOZKMXWFJX-UHFFFAOYSA-N 0 0 485.566 1.428 1 0 JDAFRN COc1cc(-c2cn(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cn2)cc(OC)c1O ZINC000045253245 563182058 /nfs/dbraw/zinc/18/20/58/563182058.db2.gz BEQAGKWUABUSFV-UHFFFAOYSA-N 0 0 469.502 1.120 1 0 JDAFRN Cc1ccoc1-c1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1 ZINC000045337422 563190555 /nfs/dbraw/zinc/19/05/55/563190555.db2.gz DVOKVOFTSTZFLL-YRHQEJDOSA-N 0 0 452.916 1.866 1 0 JDAFRN Cc1csc(SC[C@H]2O[C@H](n3cnc4c3ncnc4N[C@@H]3CCOC3)[C@H](O)[C@@H]2O)n1 ZINC000049015389 563197338 /nfs/dbraw/zinc/19/73/38/563197338.db2.gz ISFOWVWHQCVCTM-YAQWBVNKSA-N 0 0 450.546 1.204 1 0 JDAFRN Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N[C@H](Cc2ccccc2)c2ccccc2)n1 ZINC000049018359 563197479 /nfs/dbraw/zinc/19/74/79/563197479.db2.gz RAQWMGCBIFKBRZ-KKPWGHPQSA-N 0 0 462.510 1.416 1 0 JDAFRN Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1 ZINC000049037111 563199107 /nfs/dbraw/zinc/19/91/07/563199107.db2.gz KVEQFIMEHSNUEQ-FMNIHWTGSA-N 0 0 490.520 1.671 1 0 JDAFRN CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccnc4)nc(N4CCOCC4)c3s2)CC1 ZINC000049054528 563200435 /nfs/dbraw/zinc/20/04/35/563200435.db2.gz XHYCVVZBZFPLDA-UHFFFAOYSA-N 0 0 474.612 1.667 1 0 JDAFRN CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(Cn4c5cccc6c5n(c4=O)CC(=O)N6C)nc3cc1C2 ZINC000049071807 563201433 /nfs/dbraw/zinc/20/14/33/563201433.db2.gz NESIWEIPQDJTFW-SANMLTNESA-N 0 0 482.500 1.395 1 0 JDAFRN CCOC(=O)/C=C/C(=O)OC[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 ZINC000049071954 563201436 /nfs/dbraw/zinc/20/14/36/563201436.db2.gz QGWLGKJBEKUABG-XUBBYMEQSA-N 0 0 477.514 1.275 1 0 JDAFRN COc1cc2c(cc1OS(N)(=O)=O)CC[C@H]1[C@@H]3CC[C@H](NS(N)(=O)=O)[C@@]3(C)CC[C@H]21 ZINC000049112659 563202500 /nfs/dbraw/zinc/20/25/00/563202500.db2.gz VVXANEFJSYGHAX-SSTWWWIQSA-N 0 0 459.590 1.295 1 0 JDAFRN O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2NCCCC2=O)CC1 ZINC000049784327 563203659 /nfs/dbraw/zinc/20/36/59/563203659.db2.gz IBJWVKWLASDSST-HXUWFJFHSA-N 0 0 479.986 1.746 1 0 JDAFRN OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(Nc4ccccc4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000049792963 563203946 /nfs/dbraw/zinc/20/39/46/563203946.db2.gz VHVQQYRDXYGYSZ-IFPLKCGESA-N 0 0 457.914 1.979 1 0 JDAFRN CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCCCO)cc2Cl)cc1 ZINC000049803116 563204098 /nfs/dbraw/zinc/20/40/98/563204098.db2.gz AGYXXIHBHOZKHJ-RXFVIIJJSA-N 0 0 480.985 1.907 1 0 JDAFRN Cc1ccc(S(=O)(=O)C[C@@H](c2c(N)nc(=S)[nH]c2N)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000053119686 563205049 /nfs/dbraw/zinc/20/50/49/563205049.db2.gz JZGVHVLPBHZQSG-INIZCTEOSA-N 0 0 478.621 1.549 1 0 JDAFRN Nc1n[nH]c(N)c1[C@@H](CS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000053175097 563205117 /nfs/dbraw/zinc/20/51/17/563205117.db2.gz XTVDAFFTJXLBPG-CQSZACIVSA-N 0 0 475.379 1.869 1 0 JDAFRN CNC(=O)c1ccc(OC)c(O)c1-c1c(C(=O)NC)ccc(OC)c1OCCN1CCOCC1 ZINC000053243446 563205396 /nfs/dbraw/zinc/20/53/96/563205396.db2.gz NMEQBLQJPIQMLG-UHFFFAOYSA-N 0 0 473.526 1.507 1 0 JDAFRN CC(=O)c1cc(C(=O)NOC[C@@H](O)CO)c(Nc2ccc(I)cc2F)n1C ZINC000053295201 563205622 /nfs/dbraw/zinc/20/56/22/563205622.db2.gz CVWGXRGATRNFPQ-NSHDSACASA-N 0 0 491.257 1.730 1 0 JDAFRN Cn1cc(I)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1 ZINC000058576307 563207729 /nfs/dbraw/zinc/20/77/29/563207729.db2.gz AWERQXNYLVECDD-UHFFFAOYSA-N 0 0 456.259 1.805 1 0 JDAFRN CCCC[C@H](CN(O)C=O)C(=O)N1COC[C@H]1C(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 ZINC000059096540 563208788 /nfs/dbraw/zinc/20/87/88/563208788.db2.gz GEYRJATUFRFLNU-UZLBHIALSA-N 0 0 482.965 1.954 1 0 JDAFRN CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCc2cccs2)C(=O)N1CCCN1CCCC1=O ZINC000061920970 563210864 /nfs/dbraw/zinc/21/08/64/563210864.db2.gz LPSIFTFBZDKXFM-KRWDZBQOSA-N 0 0 460.600 1.978 3 0 JDAFRN C[C@@]12OC(=O)[C@H]3O[C@]31C(C)(C)C(=O)[C@@]1(O)CC3=CCC[C@]4(C)C3=C(C(=O)O[C@H]4c3ccoc3)[C@@]21O ZINC000100779014 571829614 /nfs/dbraw/zinc/82/96/14/571829614.db2.gz BATTZJIKLZSIAU-ZRQQDWBPSA-N 0 0 482.485 1.829 1 0 endogenous,in-man JDAFRN C[C@]12OC(=O)[C@H]3O[C@]31C(C)(C)C(=O)[C@@]1(O)CC3=CCC[C@]4(C)C3=C(C(=O)O[C@H]4c3ccoc3)[C@@]21O ZINC000100779018 571829641 /nfs/dbraw/zinc/82/96/41/571829641.db2.gz BATTZJIKLZSIAU-KOZZFCAKSA-N 0 0 482.485 1.829 1 0 endogenous,in-man JDAFRN C[C@]12OC(=O)C[C@H]1C(C)(C)C(=O)[C@@]1(O)C[C@@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]21O ZINC000100779110 571829979 /nfs/dbraw/zinc/82/99/79/571829979.db2.gz HQKQACOUFFEUAD-OCSZSZNXSA-N 0 0 484.501 1.908 1 0 endogenous,in-man JDAFRN C[C@@]12OC(=O)C[C@H]1C(C)(C)C(=O)[C@@]1(O)C[C@@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]21O ZINC000100779108 571829999 /nfs/dbraw/zinc/82/99/99/571829999.db2.gz HQKQACOUFFEUAD-DWBMZANZSA-N 0 0 484.501 1.908 1 0 endogenous,in-man JDAFRN C[C@]12OC(=O)C[C@@H]1C(C)(C)C(=O)[C@@]1(O)C[C@@]34O[C@@H]3CC[C@]3(C)C4=C(C(=O)O[C@H]3c3ccoc3)[C@@]21O ZINC000100779102 571830072 /nfs/dbraw/zinc/83/00/72/571830072.db2.gz HQKQACOUFFEUAD-QVUKTPDUSA-N 0 0 484.501 1.908 1 0 endogenous,in-man JDAFRN CCOCC[C@]1(Oc2ccc(Oc3ccc(-n4cnnc4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O ZINC000101035010 581096468 /nfs/dbraw/zinc/09/64/68/581096468.db2.gz KSGNBXMXFPLVKJ-WMZHIEFXSA-N 0 0 465.466 1.157 1 0 JDAFRN CCOCC[C@@]1(Oc2ccc(Oc3ccc(-n4cccn4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O ZINC000101007140 581096472 /nfs/dbraw/zinc/09/64/72/581096472.db2.gz LZYKHUZBVFGWCA-RDPSFJRHSA-N 0 0 464.478 1.762 1 0 JDAFRN CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4cn[nH]c4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O ZINC000101011687 581096497 /nfs/dbraw/zinc/09/64/97/581096497.db2.gz TUUOOTOFTLPOMW-YKSBVNFPSA-N 0 0 464.478 1.966 1 0 JDAFRN CCOCC[C@]1(Oc2ccc(Oc3ccc(-n4cccn4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O ZINC000101007144 581096557 /nfs/dbraw/zinc/09/65/57/581096557.db2.gz LZYKHUZBVFGWCA-HYBUGGRVSA-N 0 0 464.478 1.762 1 0 JDAFRN CCOCC[C@@]1(Oc2ccc(Oc3ccc(-n4ccnc4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O ZINC000101012236 581096581 /nfs/dbraw/zinc/09/65/81/581096581.db2.gz FRIYTZJGYCAFHL-YKSBVNFPSA-N 0 0 464.478 1.762 1 0 JDAFRN