smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CCC[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1 ZINC000027557701 563043942 /nfs/dbraw/zinc/04/39/42/563043942.db2.gz HALOOJXOGWGVKR-JMRJQHPDSA-N 0 0 440.448 3.633 1 10 IHCFRN COc1ccc(N2CCN(CCCSc3nc4sc(C)c(C)c4c(=O)[nH]3)CC2)cc1 ZINC000027657221 563045348 /nfs/dbraw/zinc/04/53/48/563045348.db2.gz WPDBZZBPSUZBDG-UHFFFAOYSA-N 0 0 444.626 3.914 1 10 IHCFRN COc1cc2c(c(Cl)c1Cl)C(=O)[C@](CC[N@H+](C)CC(=O)[O-])(c1ccccc1)C2=O ZINC000028571782 563059415 /nfs/dbraw/zinc/05/94/15/563059415.db2.gz TUEGQSDTELQDFR-OAQYLSRUSA-N 0 0 436.291 3.726 1 10 IHCFRN CCN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(Cc3ccccc3)n(Cc3ccc(N)cc3)c2C1=O ZINC000028756146 563063361 /nfs/dbraw/zinc/06/33/61/563063361.db2.gz OSHYLMJTLWVLQS-RTWAWAEBSA-N 0 0 440.551 3.677 1 10 IHCFRN CC(=O)Nc1cc(O)c(Cn2nc(-c3ccc(C(F)(F)F)cc3)oc2=O)cc1Cl ZINC000035242383 563089580 /nfs/dbraw/zinc/08/95/80/563089580.db2.gz BYCRLWZYHCYFOZ-UHFFFAOYSA-N 0 0 427.766 3.888 1 10 IHCFRN Cc1c(CCOCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 ZINC000095586106 563189205 /nfs/dbraw/zinc/18/92/05/563189205.db2.gz LGEVLTJETXTQSY-UHFFFAOYSA-N 0 0 431.529 3.937 1 10 IHCFRN COc1ccc(N2CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)cc1 ZINC000013823488 563010270 /nfs/dbraw/zinc/01/02/70/563010270.db2.gz OUEYTZFYYVEBDH-UHFFFAOYSA-N 0 0 437.565 3.569 1 10 IHCFRN CN(Cc1ccccc1)c1ccc([C@@H](CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-] ZINC000015936224 563018718 /nfs/dbraw/zinc/01/87/18/563018718.db2.gz LRAIDOXRGBBBRS-HXUWFJFHSA-N 0 0 432.480 3.578 3 10 IHCFRN Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1 ZINC000015936206 563018733 /nfs/dbraw/zinc/01/87/33/563018733.db2.gz UZBZTTPBOPTMDG-FQEVSTJZSA-N 0 0 438.528 3.939 3 10 IHCFRN CCOC(=O)c1cnc2c(c1Cl)C(=O)c1c(-c3ccccc3[N+](=O)[O-])ccnc1C2=O ZINC000026970344 563038410 /nfs/dbraw/zinc/03/84/10/563038410.db2.gz CGTTZMXCQXDFGF-UHFFFAOYSA-N 0 0 437.795 3.657 1 10 IHCFRN CCN(C)C(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C ZINC000040899133 563110833 /nfs/dbraw/zinc/11/08/33/563110833.db2.gz HHWCYMGVYISNRW-UHFFFAOYSA-N 0 0 431.945 3.845 1 10 IHCFRN COC(=O)c1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)C(OC)=C2Cl)cc1C(C)=O ZINC000045211426 563125432 /nfs/dbraw/zinc/12/54/32/563125432.db2.gz YOFXNESMUDSZDI-GOSISDBHSA-N 0 0 440.835 3.662 1 10 IHCFRN O=C1c2ccccc2C(=O)c2c3nc(CN4CCN(Cc5ccccc5)CC4)[nH]c3ccc21 ZINC000095586300 563189192 /nfs/dbraw/zinc/18/91/92/563189192.db2.gz BSBJRAHTHHZLKB-UHFFFAOYSA-N 0 0 436.515 3.656 1 10 IHCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1cccc(Cl)c1Cl ZINC000095598609 563192128 /nfs/dbraw/zinc/19/21/28/563192128.db2.gz JIDLFPGLKGQIOP-BETUJISGSA-N 0 0 444.384 3.989 1 10 IHCFRN COc1cc(CC[C@@H]2C[C@@H](OC(C)=O)C[C@H](c3cc(O)c(O)c(OC)c3)O2)ccc1O ZINC000100773666 574418606 /nfs/dbraw/zinc/41/86/06/574418606.db2.gz PCHXAHPLKORHMW-MBOZVWFJSA-N 0 0 432.469 3.605 1 10 endogenous,in-man IHCFRN Cc1c(C(=O)N2CCCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000040409100 563101554 /nfs/dbraw/zinc/10/15/54/563101554.db2.gz TZWOXZDMIVGYTP-UHFFFAOYSA-N 0 0 443.956 3.990 1 10 IHCFRN CN(C)c1ccc(CNC(=O)[C@]2(C)Cc3c(nccc3-c3ccc4c(c3)OCO4)O2)cc1 ZINC000061928167 563150292 /nfs/dbraw/zinc/15/02/92/563150292.db2.gz NYGDBNRGCITMCH-VWLOTQADSA-N 0 0 431.492 3.553 3 10 IHCFRN CCc1ccc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc1 ZINC000029407553 563079600 /nfs/dbraw/zinc/07/96/00/563079600.db2.gz UYWREVHJIFAJNS-FYYLOGMGSA-N 0 0 438.432 3.679 1 10 IHCFRN CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CNC(C)=O)c2)c(Cl)c1Cl ZINC000029337493 563078300 /nfs/dbraw/zinc/07/83/00/563078300.db2.gz PMOIHAIQVRSYOV-UHFFFAOYSA-N 0 0 440.279 3.508 1 10 IHCFRN COc1cc(CC[C@@H]2C[C@H](OC(C)=O)C[C@@H](c3cc(O)c(O)c(OC)c3)O2)ccc1O ZINC000013340626 574413165 /nfs/dbraw/zinc/41/31/65/574413165.db2.gz PCHXAHPLKORHMW-UWVAXJGDSA-N 0 0 432.469 3.605 1 10 endogenous,in-man IHCFRN CCOC(=O)COc1ccc(C(=O)c2cc(Cl)c([O-])c(C[NH3+])c2)c(Cl)c1Cl ZINC000029346585 563078751 /nfs/dbraw/zinc/07/87/51/563078751.db2.gz XFQNWZQLDNAZPD-UHFFFAOYSA-N 0 0 432.687 3.984 1 10 IHCFRN COC(=O)c1cc2c(s1)C(=O)c1c(C(C)=O)c3ccc(Br)cn3c1C2=O ZINC000084711330 563177409 /nfs/dbraw/zinc/17/74/09/563177409.db2.gz CRCUWCWZFGEQMY-UHFFFAOYSA-N 0 0 432.251 3.528 1 10 IHCFRN CN1c2ccc(I)cc2C(=O)N2CCc3c4ccccc4[nH]c3[C@H]12 ZINC000095553445 563180961 /nfs/dbraw/zinc/18/09/61/563180961.db2.gz IMKSMJVHOPHQAX-GOSISDBHSA-N 0 0 429.261 3.919 1 10 IHCFRN COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)NCC(C)C)cc31)cn2C ZINC000013538941 562992655 /nfs/dbraw/zinc/99/26/55/562992655.db2.gz PNCQDISTALTMCA-UKWGHVSLSA-N 0 0 439.537 3.614 1 10 IHCFRN COc1cc2c(cc1OC)[C@H]1C(=O)c3cc4c(cc3[C@H]1N(CCCN=[N+]=[N-])C2=O)OCO4 ZINC000026504401 563032876 /nfs/dbraw/zinc/03/28/76/563032876.db2.gz MLSRLBFQFXMFTO-WOJBJXKFSA-N 0 0 436.424 3.610 1 10 IHCFRN CC(C)(C)OC(=O)N1CCCN(c2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1 ZINC000040564323 563104710 /nfs/dbraw/zinc/10/47/10/563104710.db2.gz BGJSOYLOFVQIQB-UHFFFAOYSA-N 0 0 444.488 3.565 1 10 IHCFRN CCCCNC(=O)[C@]1(CC)OC(=O)c2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC ZINC000040861495 563108076 /nfs/dbraw/zinc/10/80/76/563108076.db2.gz CXQAAVBKXGTUOC-AREMUKBSSA-N 0 0 445.519 3.680 1 10 IHCFRN O=C1C=C(N2CCCCC2)[C@H](c2ccc(N3CCOCC3)cc2)N1c1ccc2[nH]cnc2c1 ZINC000096172359 563195715 /nfs/dbraw/zinc/19/57/15/563195715.db2.gz ZGMJMJGEMCIZHE-SANMLTNESA-N 0 0 443.551 3.857 1 10 IHCFRN COc1cccc([C@@H]2Nc3ccccc3CN2NS(=O)(=O)c2ccc(C)cc2)c1O ZINC000027329593 563041729 /nfs/dbraw/zinc/04/17/29/563041729.db2.gz CTGQEIXKQDLWJH-JOCHJYFZSA-N 0 0 425.510 3.529 1 10 IHCFRN O=C(/C=C\c1ccc(O)c(O)c1)OC1CCC(OC(=O)/C=C\c2ccc(O)c(O)c2)CC1 ZINC000027556578 563043823 /nfs/dbraw/zinc/04/38/23/563043823.db2.gz VOAUUKZREABUKK-LPPGRIHKSA-N 0 0 440.448 3.633 1 10 IHCFRN O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(F)cc(F)c1 ZINC000028359980 563053448 /nfs/dbraw/zinc/05/34/48/563053448.db2.gz WQMMHIFRGORNFL-NHCUHLMSSA-N 0 0 430.359 3.689 1 10 IHCFRN CCOC(=O)Cc1cc(-c2ccc(OC)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C ZINC000028862699 563066913 /nfs/dbraw/zinc/06/69/13/563066913.db2.gz RZSWJJCZLKGXJB-UHFFFAOYSA-N 0 0 427.522 3.970 1 10 IHCFRN CC1(C)C[C@]2(CN(Cc3ccc(N)cc3)C(=O)CO2)c2cc(Br)ccc2O1 ZINC000035079520 563089250 /nfs/dbraw/zinc/08/92/50/563089250.db2.gz FRUCBGIEGKQLEL-NRFANRHFSA-N 0 0 431.330 3.847 1 10 IHCFRN O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2ccc3cccnc3c2O)CC1 ZINC000053230289 563141405 /nfs/dbraw/zinc/14/14/05/563141405.db2.gz POIXTGWLWWVOEX-UHFFFAOYSA-N 0 0 433.533 3.600 1 10 IHCFRN CN1c2ccccc2C(=O)N2CCc3c4cc(I)ccc4[nH]c3[C@@H]12 ZINC000095552253 563180894 /nfs/dbraw/zinc/18/08/94/563180894.db2.gz XDYOPSPVHBQTNY-SFHVURJKSA-N 0 0 429.261 3.919 1 10 IHCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)CN1CCN(c2cccc(F)c2)CC1 ZINC000026147843 563028934 /nfs/dbraw/zinc/02/89/34/563028934.db2.gz LEGQTCQVWVDYFY-DEOSSOPVSA-N 0 0 425.548 3.710 1 10 IHCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(N)=O)cccc21 ZINC000029391614 563079024 /nfs/dbraw/zinc/07/90/24/563079024.db2.gz IPFBLTKAVDEMNZ-UHFFFAOYSA-N 0 0 436.493 3.611 1 10 IHCFRN CC1(C)C[C@@]2(CN(Cc3ccc(N)cc3)C(=O)CO2)c2cc(Br)ccc2O1 ZINC000035079518 563089255 /nfs/dbraw/zinc/08/92/55/563089255.db2.gz FRUCBGIEGKQLEL-OAQYLSRUSA-N 0 0 431.330 3.847 1 10 IHCFRN O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1CCC[C@@H](OC(=O)/C=C\c2ccc(O)c(O)c2)C1 ZINC000040822443 563106993 /nfs/dbraw/zinc/10/69/93/563106993.db2.gz HALOOJXOGWGVKR-YIDNSLBGSA-N 0 0 440.448 3.633 1 10 IHCFRN CC(C)c1ccc(S(=O)(=O)N2CCN(Cc3ccc4cccnc4c3O)CC2)cc1 ZINC000053293691 563141743 /nfs/dbraw/zinc/14/17/43/563141743.db2.gz VCVXLQKBVZFQCM-UHFFFAOYSA-N 0 0 425.554 3.570 1 10 IHCFRN O=C1c2ccccc2C(=O)c2c3nc(CCN4CCN(c5ccccc5)CC4)[nH]c3ccc21 ZINC000095588700 563189448 /nfs/dbraw/zinc/18/94/48/563189448.db2.gz ZRLREFXCXLPXJA-UHFFFAOYSA-N 0 0 436.515 3.703 1 10 IHCFRN CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013491742 562990571 /nfs/dbraw/zinc/99/05/71/562990571.db2.gz LVYNCTNJHNBWOC-UHFFFAOYSA-N 0 0 444.539 3.980 1 10 IHCFRN CCOC(=O)C(=O)c1cc(-c2ccc(F)c(F)c2)n(-c2ccc(S(C)(=O)=O)cc2)c1C ZINC000028862749 563066930 /nfs/dbraw/zinc/06/69/30/563066930.db2.gz BXTJBDFTOZHBBP-UHFFFAOYSA-N 0 0 447.459 3.880 1 10 IHCFRN COc1cc(-c2ccco2)ccc1S(=O)(=O)[N-]c1cccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)c1 ZINC000035998146 563090685 /nfs/dbraw/zinc/09/06/85/563090685.db2.gz CKZDKCNWEMQSQN-CALCHBBNSA-N 0 0 441.553 3.943 1 10 IHCFRN O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc(COc2ccccc2)cc1 ZINC000040847565 563107699 /nfs/dbraw/zinc/10/76/99/563107699.db2.gz QWPYKIFJOOWEMU-UHFFFAOYSA-N 0 0 427.467 3.656 1 10 IHCFRN COc1cc([C@@H]2CC(c3ccc(O)cc3)=NN2C(=O)c2cccnc2)cc(OC)c1OC ZINC000045255134 563127238 /nfs/dbraw/zinc/12/72/38/563127238.db2.gz YAMYUSWQXQMICB-FQEVSTJZSA-N 0 0 433.464 3.805 1 10 IHCFRN CN(C)c1ccc(CNC(=O)[C@@]2(C)Cc3c(nccc3-c3ccc(N(C)C)cc3)O2)cc1 ZINC000061928033 563150253 /nfs/dbraw/zinc/15/02/53/563150253.db2.gz OOBIGXUTQJPJIZ-AREMUKBSSA-N 0 0 430.552 3.891 3 10 IHCFRN CN(C)c1ccc(CNC(=O)[C@@]2(C)Cc3c(nccc3-c3ccc4c(c3)OCO4)O2)cc1 ZINC000061928166 563150279 /nfs/dbraw/zinc/15/02/79/563150279.db2.gz NYGDBNRGCITMCH-RUZDIDTESA-N 0 0 431.492 3.553 3 10 IHCFRN O=C1c2ccccc2C(=O)c2c3nc(CN4CCN(c5ccccc5F)CC4)[nH]c3ccc21 ZINC000095586374 563189157 /nfs/dbraw/zinc/18/91/57/563189157.db2.gz RBKZTENSAHTRBZ-UHFFFAOYSA-N 0 0 440.478 3.800 1 10 IHCFRN COC(=O)c1c2c(ccc1O)n(Cc1ccccc1OC)c1c2C(=O)c2ccccc2C1=O ZINC000001663096 562924374 /nfs/dbraw/zinc/92/43/74/562924374.db2.gz YVKQDTLXUXEOEW-UHFFFAOYSA-N 0 0 441.439 3.966 1 10 IHCFRN O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CCCC[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000001861204 562925068 /nfs/dbraw/zinc/92/50/68/562925068.db2.gz ABRIKWKVYABQBU-QWNHMFSISA-N 0 0 440.448 3.633 1 10 IHCFRN CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C)cc2)c1C ZINC000013643730 562998664 /nfs/dbraw/zinc/99/86/64/562998664.db2.gz UWMRSZNHERCUJB-UHFFFAOYSA-N 0 0 425.506 3.910 1 10 IHCFRN COc1ccc(N2CCN(CC(=O)N[C@H]3c4c(c(C)cc(C)c4O)CC3(C)C)CC2)cc1 ZINC000026173102 563029442 /nfs/dbraw/zinc/02/94/42/563029442.db2.gz FIXQANXDJUWNLA-VWLOTQADSA-N 0 0 437.584 3.579 1 10 IHCFRN O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1CCCC[C@@H]1OC(=O)/C=C\c1ccc(O)c(O)c1 ZINC000027558377 563044045 /nfs/dbraw/zinc/04/40/45/563044045.db2.gz ABRIKWKVYABQBU-XMKJOKLESA-N 0 0 440.448 3.633 1 10 IHCFRN CCOC(=O)C(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C ZINC000028862743 563066950 /nfs/dbraw/zinc/06/69/50/563066950.db2.gz LGSAQYXXPCMKBB-UHFFFAOYSA-N 0 0 429.469 3.741 1 10 IHCFRN CN1CCN(C(=O)NCc2cc(Nc3ccnc4cc(Cl)ccc43)ccc2O)CC1 ZINC000029232924 563076990 /nfs/dbraw/zinc/07/69/90/563076990.db2.gz QHSLSGPCLNVADG-UHFFFAOYSA-N 0 0 425.920 3.794 1 10 IHCFRN CN(C)c1ccc(/C=C2/C[C@](CO)(COC(=O)c3ccc(C(F)(F)F)cc3)OC2=O)cc1 ZINC000040861803 563108168 /nfs/dbraw/zinc/10/81/68/563108168.db2.gz CTNRCTCQUJORTJ-AAKHDSTQSA-N 0 0 449.425 3.690 1 10 IHCFRN COc1ccc(N2CCOCC2)c2cc(C(=O)Nc3ccc(Cn4ccnc4)cc3)oc21 ZINC000049051160 563136935 /nfs/dbraw/zinc/13/69/35/563136935.db2.gz FHXDVFLRWKTAEZ-UHFFFAOYSA-N 0 0 432.480 3.775 1 10 IHCFRN O=C1C=C(N2CCCCC2)[C@@H](c2ccc(N3CCOCC3)cc2)N1c1ccc2[nH]cnc2c1 ZINC000096172358 563195707 /nfs/dbraw/zinc/19/57/07/563195707.db2.gz ZGMJMJGEMCIZHE-AREMUKBSSA-N 0 0 443.551 3.857 1 10 IHCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2ccco2)cc1 ZINC000029125199 563074212 /nfs/dbraw/zinc/07/42/12/563074212.db2.gz IWAMSIQHBWBJRV-CALCHBBNSA-N 0 0 441.553 3.943 1 10 IHCFRN CNC(=O)c1ccc2c(c1)nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1NC ZINC000029468759 563080542 /nfs/dbraw/zinc/08/05/42/563080542.db2.gz PIXNCCYYMWCTQC-UHFFFAOYSA-N 0 0 449.536 3.904 1 10 IHCFRN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1cc(O)c(O)c(O)c1 ZINC000043025527 563117490 /nfs/dbraw/zinc/11/74/90/563117490.db2.gz HHGPCRCYLMSQBM-UHFFFAOYSA-N 0 0 434.857 3.510 1 10 IHCFRN CC(=O)Nc1ccc(-c2ccnc3c2C[C@@](C)(C(=O)NCc2ccc(N(C)C)cc2)O3)cc1 ZINC000061904405 563148187 /nfs/dbraw/zinc/14/81/87/563148187.db2.gz MYNFQOJVOVULJR-SANMLTNESA-N 0 0 444.535 3.783 3 10 IHCFRN CN(C)c1ccc(C2=C(N3CCOCC3)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000095593246 563190666 /nfs/dbraw/zinc/19/06/66/563190666.db2.gz NOXMIWOKUBFVJW-UHFFFAOYSA-N 0 0 446.334 3.676 1 10 IHCFRN O=C(/C=C/c1ccc(O)c(O)c1)OC1CCC(OC(=O)/C=C/c2ccc(O)c(O)c2)CC1 ZINC000013556342 562993215 /nfs/dbraw/zinc/99/32/15/562993215.db2.gz VOAUUKZREABUKK-HMMKTVFPSA-N 0 0 440.448 3.633 1 10 IHCFRN CCc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)[nH]1 ZINC000013641291 562998449 /nfs/dbraw/zinc/99/84/49/562998449.db2.gz OMMKUERRSBSZNO-UHFFFAOYSA-N 0 0 427.505 3.963 1 10 IHCFRN CN(Cc1ccccc1)c1ccc([C@H](CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-] ZINC000015936225 563018728 /nfs/dbraw/zinc/01/87/28/563018728.db2.gz LRAIDOXRGBBBRS-FQEVSTJZSA-N 0 0 432.480 3.578 3 10 IHCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)CN1CCN(c2ccc(F)cc2)CC1 ZINC000026159986 563029115 /nfs/dbraw/zinc/02/91/15/563029115.db2.gz BGJDVGMAZNTZSD-DEOSSOPVSA-N 0 0 425.548 3.710 1 10 IHCFRN O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1CCC[C@H](OC(=O)/C=C\c2ccc(O)c(O)c2)C1 ZINC000027558621 563043995 /nfs/dbraw/zinc/04/39/95/563043995.db2.gz HALOOJXOGWGVKR-HCTQRNQGSA-N 0 0 440.448 3.633 1 10 IHCFRN COc1cc(OC)c(-c2c(C)cc(O)c3c2C(=O)c2cccc(O)c2C3=O)c(O)c1C(C)=O ZINC000038347584 291369306 /nfs/dbraw/zinc/36/93/06/291369306.db2.gz HGCQHQWCCLUFQZ-UHFFFAOYSA-N 0 0 448.427 3.774 1 10 biogenic,in-vitro IHCFRN NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1 ZINC000015937487 563019316 /nfs/dbraw/zinc/01/93/16/563019316.db2.gz HCQCFRVCGGULLA-NRFANRHFSA-N 0 0 444.491 3.504 3 10 IHCFRN CS(=O)(=O)NCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000084689351 563176084 /nfs/dbraw/zinc/17/60/84/563176084.db2.gz PXTOMLXDMCBLFQ-UHFFFAOYSA-N 0 0 438.549 3.713 1 10 IHCFRN O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CCC[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1 ZINC000013556346 562993205 /nfs/dbraw/zinc/99/32/05/562993205.db2.gz HALOOJXOGWGVKR-DOYHIWHQSA-N 0 0 440.448 3.633 1 10 IHCFRN CCOC(=O)[C@@H]1Cc2cc(C(=O)c3cc(Cl)c([O-])c(C[NH3+])c3)c(Cl)c(Cl)c2O1 ZINC000027653821 563045236 /nfs/dbraw/zinc/04/52/36/563045236.db2.gz YTDNMLXUGJUENF-ZDUSSCGKSA-N 0 0 444.698 3.909 1 10 IHCFRN O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(F)c(F)c(F)c1 ZINC000028382232 563054077 /nfs/dbraw/zinc/05/40/77/563054077.db2.gz RQRYZVVXMOMVSI-TZIWHRDSSA-N 0 0 448.349 3.828 1 10 IHCFRN Nc1ccc(NC(=O)Nc2cccc3c2C(=O)c2c(-c4ccc(O)c(O)c4)n[nH]c2-3)cc1 ZINC000029038523 563071792 /nfs/dbraw/zinc/07/17/92/563071792.db2.gz CCYIBLDQZPCIJL-UHFFFAOYSA-N 0 0 427.420 3.926 1 10 IHCFRN CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(N)=O)cccc21 ZINC000029468657 563080441 /nfs/dbraw/zinc/08/04/41/563080441.db2.gz NBVLDIKQZBGUPD-UHFFFAOYSA-N 0 0 435.509 3.644 1 10 IHCFRN CO[C@]1(C)Oc2cc(/C=C/c3ccc(O)c(O)c3)oc(=O)c2/C1=C/c1ccc(O)c(O)c1 ZINC000035879577 563090284 /nfs/dbraw/zinc/09/02/84/563090284.db2.gz RNGFLTFOEGMRRY-CBZRWYCUSA-N 0 0 436.416 3.928 1 10 IHCFRN CN1OC[C@@H]2CN(S(=O)(=O)c3ccccc3)[C@H](c3ccc(N4CCCCC4)cc3)C[C@@H]21 ZINC000095570592 563184331 /nfs/dbraw/zinc/18/43/31/563184331.db2.gz SNZKDKGYZXGSRW-OYDLWJJNSA-N 0 0 441.597 3.674 3 10 IHCFRN Cc1cc(C)cc(C(=O)N[C@H](CC(N)=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1 ZINC000015936207 563018719 /nfs/dbraw/zinc/01/87/19/563018719.db2.gz UZBZTTPBOPTMDG-HXUWFJFHSA-N 0 0 438.528 3.939 3 10 IHCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)CN1CCN(c2cccc(F)c2)CC1 ZINC000026147851 563028889 /nfs/dbraw/zinc/02/88/89/563028889.db2.gz LEGQTCQVWVDYFY-XMMPIXPASA-N 0 0 425.548 3.710 1 10 IHCFRN CCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C ZINC000028862692 563066962 /nfs/dbraw/zinc/06/69/62/563066962.db2.gz MAGCWJGJMQCZAE-UHFFFAOYSA-N 0 0 427.522 3.970 1 10 IHCFRN CCOC(=O)[C@@H](O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C ZINC000040429938 563103276 /nfs/dbraw/zinc/10/32/76/563103276.db2.gz QMMAGKWGLWQMID-NRFANRHFSA-N 0 0 431.485 3.592 1 10 IHCFRN O=C(c1ccccc1)N1CCN(C(=O)c2ccc(/C=C/c3ccc(O)c(O)c3)cc2)CC1 ZINC000043013500 563116663 /nfs/dbraw/zinc/11/66/63/563116663.db2.gz JZVZIRVDYIOALL-VOTSOKGWSA-N 0 0 428.488 3.866 1 10 IHCFRN CC(=O)Nc1ccc(-c2ccnc3c2C[C@](C)(C(=O)NCc2ccc(N(C)C)cc2)O3)cc1 ZINC000061904406 563148154 /nfs/dbraw/zinc/14/81/54/563148154.db2.gz MYNFQOJVOVULJR-AREMUKBSSA-N 0 0 444.535 3.783 3 10 IHCFRN O=C1NC(=S)S/C1=C/c1ccc2c(c1)N(Cc1ccc(F)c(Cl)c1)C(=O)CO2 ZINC000003960731 132268445 /nfs/dbraw/zinc/26/84/45/132268445.db2.gz KWDKVVZOYYHCRG-FRKPEAEDSA-N 0 0 434.901 3.894 1 10 IHCFRN NS(=O)(=O)c1ccc(NNC2=c3c(cccc3I)=NC2=O)cc1 ZINC000013470431 562987781 /nfs/dbraw/zinc/98/77/81/562987781.db2.gz FPRLDACYCIWFIM-VHEBQXMUSA-N 0 0 442.238 3.541 1 10 IHCFRN O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1CCC[C@H](OC(=O)/C=C\c2ccc(O)c(O)c2)C1 ZINC000027558616 563044004 /nfs/dbraw/zinc/04/40/04/563044004.db2.gz HALOOJXOGWGVKR-LVYKKDQKSA-N 0 0 440.448 3.633 1 10 IHCFRN CCOC(=O)C(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C ZINC000028862763 563066910 /nfs/dbraw/zinc/06/69/10/563066910.db2.gz PDRZJQQNEQFCOP-UHFFFAOYSA-N 0 0 425.506 3.910 1 10 IHCFRN CO[C@@]1(C)Oc2cc(/C=C/c3ccc(O)c(O)c3)oc(=O)c2/C1=C/c1ccc(O)c(O)c1 ZINC000035879578 563090282 /nfs/dbraw/zinc/09/02/82/563090282.db2.gz RNGFLTFOEGMRRY-MPCKGRJBSA-N 0 0 436.416 3.928 1 10 IHCFRN Cc1c(CCOCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1 ZINC000095587143 563189334 /nfs/dbraw/zinc/18/93/34/563189334.db2.gz IIFFGAKIUNZWTM-UHFFFAOYSA-N 0 0 444.509 3.624 1 10 IHCFRN O=c1cc2c3cc(O)c(O)cc3oc3cc4c(c(o1)c32)C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O4 ZINC000014611232 563014597 /nfs/dbraw/zinc/01/45/97/563014597.db2.gz UZKYBGJWZRFMHC-GAJHUEQPSA-N 0 0 448.383 3.552 1 10 IHCFRN COc1ccc(N2CCN(CC(=O)N[C@@H]3c4c(c(C)cc(C)c4O)CC3(C)C)CC2)cc1 ZINC000026173097 563029460 /nfs/dbraw/zinc/02/94/60/563029460.db2.gz FIXQANXDJUWNLA-RUZDIDTESA-N 0 0 437.584 3.579 1 10 IHCFRN CCOC(=O)C(=O)c1cc(-c2ccc(OC)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C ZINC000028862755 563066974 /nfs/dbraw/zinc/06/69/74/563066974.db2.gz NIKHJZLUYLYLDM-UHFFFAOYSA-N 0 0 441.505 3.611 1 10 IHCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc2ccccc2c1 ZINC000034630625 563086504 /nfs/dbraw/zinc/08/65/04/563086504.db2.gz UTBJTNQPHLLPHG-CALCHBBNSA-N 0 0 425.554 3.836 1 10 IHCFRN CC(=O)Nc1cccc(-c2ccnc3c2C[C@](C)(C(=O)NCc2ccc(N(C)C)cc2)O3)c1 ZINC000061907539 563148793 /nfs/dbraw/zinc/14/87/93/563148793.db2.gz IDSCYNWYQKAQNR-AREMUKBSSA-N 0 0 444.535 3.783 3 10 IHCFRN COc1ccc([C@H]2CN(C)C3(C(=O)c4ccccc4C3=O)[C@@]23Cc2ccccc2C3=O)cc1 ZINC000084728740 563178318 /nfs/dbraw/zinc/17/83/18/563178318.db2.gz GKMVPKCXWSAMOC-KCWPFWIISA-N 0 0 437.495 3.968 1 10 IHCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1csc2ccccc21 ZINC000095598618 563192278 /nfs/dbraw/zinc/19/22/78/563192278.db2.gz QJFVMXCHYLPAHC-GASCZTMLSA-N 0 0 431.583 3.897 1 10 IHCFRN O=C(CCN1C(=O)/C(=C\C=C\c2ccco2)SC1=S)Nc1cccc2nonc21 ZINC000033584447 563084622 /nfs/dbraw/zinc/08/46/22/563084622.db2.gz TVPSIKNFXCZGDK-HRVGAVMWSA-N 0 0 426.479 3.602 1 10 IHCFRN COc1ccc(-c2c[nH]c3c2C(=O)c2ccn(S(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1 ZINC000045284739 563128100 /nfs/dbraw/zinc/12/81/00/563128100.db2.gz UZPRTKRKTADTGF-UHFFFAOYSA-N 0 0 446.484 3.813 1 10 IHCFRN O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1CCCC[C@@H]1OC(=O)/C=C\c1ccc(O)c(O)c1 ZINC000027558375 563044049 /nfs/dbraw/zinc/04/40/49/563044049.db2.gz ABRIKWKVYABQBU-HMKVCXCQSA-N 0 0 440.448 3.633 1 10 IHCFRN CCOC(=O)COc1ccc(C(=O)c2ccc([O-])c(C[NH+](C)C)c2)c(Cl)c1Cl ZINC000029348168 563078794 /nfs/dbraw/zinc/07/87/94/563078794.db2.gz KXVGJDPIJCJCFK-UHFFFAOYSA-N 0 0 426.296 3.934 1 10 IHCFRN COc1cc(/C=C2/C(=O)O[C@H](c3ccc(O)c(O)c3)[C@H]2c2cc(O)cc(O)c2)ccc1O ZINC000045391624 563134089 /nfs/dbraw/zinc/13/40/89/563134089.db2.gz IBZKQAXTWQRPIW-IJBCTFMISA-N 0 0 436.416 3.689 1 10 IHCFRN O=C1c2ccccc2C(=O)c2cc(-n3cnc4[nH]nc(Nc5ccccc5)c4c3=O)ccc21 ZINC000049054947 563137160 /nfs/dbraw/zinc/13/71/60/563137160.db2.gz HOURBHIIGPTIAQ-UHFFFAOYSA-N 0 0 433.427 3.628 1 10 IHCFRN COc1ccccc1N1CCN(Cc2ccc(CN3CCCC3=O)n2-c2ccccc2)CC1 ZINC000013449344 562987205 /nfs/dbraw/zinc/98/72/05/562987205.db2.gz WNRMEBFGFQNTLL-UHFFFAOYSA-N 0 0 444.579 3.931 1 10 IHCFRN O=C(NCc1cc(F)c(N2[C@@H]3CC[C@H]2CC(=O)C3)cc1F)Nc1cccc2n[nH]cc21 ZINC000014973566 563016698 /nfs/dbraw/zinc/01/66/98/563016698.db2.gz CLRSHLSJDZBRGM-OKILXGFUSA-N 0 0 425.439 3.863 1 10 IHCFRN CNC(=O)c1cccc2c1nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1NC ZINC000029476466 563080898 /nfs/dbraw/zinc/08/08/98/563080898.db2.gz HVOWYEOYYNNCBG-UHFFFAOYSA-N 0 0 449.536 3.904 1 10 IHCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2ccoc2)cc1 ZINC000038240054 563097201 /nfs/dbraw/zinc/09/72/01/563097201.db2.gz LMPUAAZKJNXUSY-CALCHBBNSA-N 0 0 441.553 3.943 1 10 IHCFRN CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(O)cc2)cc1[N+](=O)[O-] ZINC000058592552 563145613 /nfs/dbraw/zinc/14/56/13/563145613.db2.gz SSRTYCVXBCODPQ-UHFFFAOYSA-N 0 0 438.462 3.636 1 10 IHCFRN COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(F)c(O)c(F)c3)cc2)cc1 ZINC000064448992 563153481 /nfs/dbraw/zinc/15/34/81/563153481.db2.gz NGIJPEVBGICFFB-UHFFFAOYSA-N 0 0 434.420 3.732 1 10 IHCFRN O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1ccc(Cl)cc1 ZINC000066251325 563159861 /nfs/dbraw/zinc/15/98/61/563159861.db2.gz IYBMLZSWCNOMDE-TZIWHRDSSA-N 0 0 444.823 3.770 1 10 IHCFRN COc1cc(CC[C@H]2C[C@@H](OC(C)=O)C[C@@H](c3cc(O)c(O)c(OC)c3)O2)ccc1O ZINC000013340621 291369346 /nfs/dbraw/zinc/36/93/46/291369346.db2.gz PCHXAHPLKORHMW-QKLQHJQFSA-N 0 0 432.469 3.605 1 10 biogenic,in-man IHCFRN COC(=O)c1c2c(ccc1O)n(Cc1ccc(OC)cc1)c1c2C(=O)c2ccccc2C1=O ZINC000001663102 562924410 /nfs/dbraw/zinc/92/44/10/562924410.db2.gz XQCXUOLFHSZVMY-UHFFFAOYSA-N 0 0 441.439 3.966 1 10 IHCFRN Cc1c2c(nn1-c1ccccc1)c(SCC(=O)NCc1ccc(N(C)C)cc1)nnc2C ZINC000008594964 562953127 /nfs/dbraw/zinc/95/31/27/562953127.db2.gz PRWHNZBWZHQJRX-UHFFFAOYSA-N 0 0 446.580 3.907 1 10 IHCFRN COc1ccc([C@@H]2CN(C)C3(C(=O)c4ccccc4C3=O)[C@@]23Cc2ccccc2C3=O)cc1 ZINC000084728745 563178303 /nfs/dbraw/zinc/17/83/03/563178303.db2.gz GKMVPKCXWSAMOC-HOFKKMOUSA-N 0 0 437.495 3.968 1 10 IHCFRN O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1CCC[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1 ZINC000013556344 562993218 /nfs/dbraw/zinc/99/32/18/562993218.db2.gz HALOOJXOGWGVKR-FWWAJBAFSA-N 0 0 440.448 3.633 1 10 IHCFRN COc1cc([C@H]2CC(c3ccc(O)cc3)=NN2C(=O)c2cccnc2)cc(OC)c1OC ZINC000045255135 563127237 /nfs/dbraw/zinc/12/72/37/563127237.db2.gz YAMYUSWQXQMICB-HXUWFJFHSA-N 0 0 433.464 3.805 1 10 IHCFRN Cc1ccc(NC(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc1 ZINC000066251530 563160013 /nfs/dbraw/zinc/16/00/13/563160013.db2.gz OYCATLNGOHIBCB-IFMALSPDSA-N 0 0 439.420 3.817 1 10 IHCFRN O=c1cc(OCCCCCCO[N+](=O)[O-])cc2oc(-c3ccc(O)c(O)c3)cc(O)c1-2 ZINC000096273322 563196817 /nfs/dbraw/zinc/19/68/17/563196817.db2.gz FLDSJZRFTQZMMV-UHFFFAOYSA-N 0 0 431.397 3.724 1 10 IHCFRN COc1cc(CC[C@@H](O)CC(=O)CCc2cc(O)c(O)c(OCC(C)C)c2)ccc1O ZINC000085625923 291369352 /nfs/dbraw/zinc/36/93/52/291369352.db2.gz UTIMIUKLBJPYAK-GOSISDBHSA-N 0 0 432.513 3.732 1 10 biogenic,in-vitro IHCFRN O=C([O-])c1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1 ZINC000013582471 562994796 /nfs/dbraw/zinc/99/47/96/562994796.db2.gz JPOCGVCFCLUQHP-UHFFFAOYSA-N 0 0 435.524 3.782 1 10 IHCFRN CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)c(F)c2)c1C ZINC000028862722 563066964 /nfs/dbraw/zinc/06/69/64/563066964.db2.gz LUOVYPAQZOWVEM-UHFFFAOYSA-N 0 0 447.459 3.880 1 10 IHCFRN CN(C)c1ccc(/C=C2/C[C@@](CO)(COC(=O)c3ccc(C(F)(F)F)cc3)OC2=O)cc1 ZINC000040861801 563108178 /nfs/dbraw/zinc/10/81/78/563108178.db2.gz CTNRCTCQUJORTJ-CJBPROBKSA-N 0 0 449.425 3.690 1 10 IHCFRN CN1c2ccccc2C(=O)N2CCc3c4cc(I)ccc4[nH]c3[C@H]12 ZINC000095552252 563180859 /nfs/dbraw/zinc/18/08/59/563180859.db2.gz XDYOPSPVHBQTNY-GOSISDBHSA-N 0 0 429.261 3.919 1 10 IHCFRN COc1c(O)c(O)cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)cc3)O2)c1Cc1cc[nH]c1 ZINC000085596400 291368777 /nfs/dbraw/zinc/36/87/77/291368777.db2.gz XUNDKPJTCFXYGE-MSYCTHLASA-N 0 0 438.500 3.731 1 10 biogenic,in-vitro IHCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)CN1CCN(c2ccccc2F)CC1 ZINC000029569938 563082950 /nfs/dbraw/zinc/08/29/50/563082950.db2.gz FBAYEBSHUKYYFZ-DEOSSOPVSA-N 0 0 425.548 3.710 1 10 IHCFRN O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1CCCC[C@H]1OC(=O)/C=C\c1ccc(O)c(O)c1 ZINC000040499269 563104188 /nfs/dbraw/zinc/10/41/88/563104188.db2.gz ABRIKWKVYABQBU-NWLCOTDZSA-N 0 0 440.448 3.633 1 10 IHCFRN O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCNS(=O)(=O)c1ccccc1 ZINC000084706439 563176945 /nfs/dbraw/zinc/17/69/45/563176945.db2.gz IMGGNQOWHNNQRW-UHFFFAOYSA-N 0 0 444.512 3.582 1 10 IHCFRN CN1c2ccc(I)cc2C(=O)N2CCc3c4ccccc4[nH]c3[C@@H]12 ZINC000095553446 563180992 /nfs/dbraw/zinc/18/09/92/563180992.db2.gz IMKSMJVHOPHQAX-SFHVURJKSA-N 0 0 429.261 3.919 1 10 IHCFRN COc1cc(CC[C@@H]2C[C@@H](OC(C)=O)C[C@@H](c3cc(O)c(O)c(OC)c3)O2)ccc1O ZINC000013340624 574413143 /nfs/dbraw/zinc/41/31/43/574413143.db2.gz PCHXAHPLKORHMW-HLIPFELVSA-N 0 0 432.469 3.605 1 10 endogenous,in-man IHCFRN COc1cccc([C@H]2Nc3ccccc3CN2NS(=O)(=O)c2ccc(C)cc2)c1O ZINC000027329597 563041687 /nfs/dbraw/zinc/04/16/87/563041687.db2.gz CTGQEIXKQDLWJH-QFIPXVFZSA-N 0 0 425.510 3.529 1 10 IHCFRN Cc1nc(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)c(-c2ccc(F)cc2F)[nH]1 ZINC000029130654 563075621 /nfs/dbraw/zinc/07/56/21/563075621.db2.gz PEMKWXLFTIDUIW-UHFFFAOYSA-N 0 0 431.468 3.849 1 10 IHCFRN O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1CCCC[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000005939672 562945440 /nfs/dbraw/zinc/94/54/40/562945440.db2.gz ABRIKWKVYABQBU-IATRBJTHSA-N 0 0 440.448 3.633 1 10 IHCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)CN1CCN(c2ccc(F)cc2)CC1 ZINC000026159993 563029190 /nfs/dbraw/zinc/02/91/90/563029190.db2.gz BGJDVGMAZNTZSD-XMMPIXPASA-N 0 0 425.548 3.710 1 10 IHCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)CN1CCN(c2ccccc2F)CC1 ZINC000029569941 563082980 /nfs/dbraw/zinc/08/29/80/563082980.db2.gz FBAYEBSHUKYYFZ-XMMPIXPASA-N 0 0 425.548 3.710 1 10 IHCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1cccc(-c2ccoc2)c1 ZINC000095598547 563192119 /nfs/dbraw/zinc/19/21/19/563192119.db2.gz GUCWNJQLJVDBPH-CALCHBBNSA-N 0 0 441.553 3.943 1 10 IHCFRN CCOC(=O)[C@H]1Cc2cc(C(=O)c3cc(Cl)c([O-])c(C[NH3+])c3)c(Cl)c(Cl)c2O1 ZINC000027653825 563045258 /nfs/dbraw/zinc/04/52/58/563045258.db2.gz YTDNMLXUGJUENF-CYBMUJFWSA-N 0 0 444.698 3.909 1 10 IHCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1cccc(-c2ccco2)c1 ZINC000029124993 563074176 /nfs/dbraw/zinc/07/41/76/563074176.db2.gz LYEHRVKYPJXJSY-CALCHBBNSA-N 0 0 441.553 3.943 1 10 IHCFRN CN(C)c1ccc(CNC(=O)[C@]2(C)Cc3c(nccc3-c3ccc(N(C)C)cc3)O2)cc1 ZINC000061928034 563150286 /nfs/dbraw/zinc/15/02/86/563150286.db2.gz OOBIGXUTQJPJIZ-SANMLTNESA-N 0 0 430.552 3.891 3 10 IHCFRN COC(=O)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)C(OC)=C2Cl)cc1C(C)=O ZINC000045211430 563125435 /nfs/dbraw/zinc/12/54/35/563125435.db2.gz YOFXNESMUDSZDI-SFHVURJKSA-N 0 0 440.835 3.662 1 10 IHCFRN CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccc(S(C)(=O)=O)cc3)cc2)CC1 ZINC000084731937 563178650 /nfs/dbraw/zinc/17/86/50/563178650.db2.gz XEVQTJQCJMBCQP-UHFFFAOYSA-N 0 0 446.569 3.726 1 10 IHCFRN COc1cc(CC[C@@H](O)CC(=O)CC2(c3cc(O)c(O)c(OC)c3)CCCC2)ccc1O ZINC000085625912 291369319 /nfs/dbraw/zinc/36/93/19/291369319.db2.gz PZZUIVJWQUTGTJ-GOSISDBHSA-N 0 0 444.524 3.975 1 10 biogenic,in-vitro IHCFRN CN(C(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1 ZINC000013650001 562999001 /nfs/dbraw/zinc/99/90/01/562999001.db2.gz SUSPKTRYLPUTGB-OQLLNIDSSA-N 0 0 444.553 3.775 1 10 IHCFRN CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(S(C)(=O)=O)ccc32)cc1 ZINC000026002422 563028209 /nfs/dbraw/zinc/02/82/09/563028209.db2.gz MKUXCQOPQGKGTI-UHFFFAOYSA-N 0 0 441.534 3.907 1 10 IHCFRN COc1cc2c(c(Cl)c1Cl)C(=O)[C@@](CC[N@H+](C)CC(=O)[O-])(c1ccccc1)C2=O ZINC000028571783 563059406 /nfs/dbraw/zinc/05/94/06/563059406.db2.gz TUEGQSDTELQDFR-NRFANRHFSA-N 0 0 436.291 3.726 1 10 IHCFRN CCOC(=O)[C@H](O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C ZINC000040429936 563103332 /nfs/dbraw/zinc/10/33/32/563103332.db2.gz QMMAGKWGLWQMID-OAQYLSRUSA-N 0 0 431.485 3.592 1 10 IHCFRN O=S(=O)(c1cccc2ccccc21)N1CCN(Cc2ccc3cccnc3c2O)CC1 ZINC000053295966 563141847 /nfs/dbraw/zinc/14/18/47/563141847.db2.gz GGIPYWAQEINZFD-UHFFFAOYSA-N 0 0 433.533 3.600 1 10 IHCFRN CC(=O)Nc1cccc(-c2ccnc3c2C[C@@](C)(C(=O)NCc2ccc(N(C)C)cc2)O3)c1 ZINC000061907538 563148818 /nfs/dbraw/zinc/14/88/18/563148818.db2.gz IDSCYNWYQKAQNR-SANMLTNESA-N 0 0 444.535 3.783 3 10 IHCFRN COC(=O)c1c2c(ccc1O)n(-c1ccc(OC)cc1)c1c2C(=O)c2ccccc2C1=O ZINC000001663099 562924355 /nfs/dbraw/zinc/92/43/55/562924355.db2.gz APNKOQNTYRJXTL-UHFFFAOYSA-N 0 0 427.412 3.907 1 10 IHCFRN CN(C)c1ccc(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)cc1 ZINC000008598065 562954181 /nfs/dbraw/zinc/95/41/81/562954181.db2.gz RYTQWYBOSOZNTR-UHFFFAOYSA-N 0 0 430.508 3.883 1 10 IHCFRN O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CCCC[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000013556352 562993208 /nfs/dbraw/zinc/99/32/08/562993208.db2.gz ABRIKWKVYABQBU-PUGJRYCPSA-N 0 0 440.448 3.633 1 10 IHCFRN NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1 ZINC000015937486 563019299 /nfs/dbraw/zinc/01/92/99/563019299.db2.gz HCQCFRVCGGULLA-OAQYLSRUSA-N 0 0 444.491 3.504 3 10 IHCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(N)=O)ccc21 ZINC000027562885 563044333 /nfs/dbraw/zinc/04/43/33/563044333.db2.gz IGKDIAKIBLWBRK-UHFFFAOYSA-N 0 0 436.493 3.611 1 10 IHCFRN COc1cc2c(c(OC)c1CN1CCN(c3ccccc3)CC1)C(=O)c1ccccc1C2=O ZINC000045301607 563129323 /nfs/dbraw/zinc/12/93/23/563129323.db2.gz ZVSNREMXEUWQRK-UHFFFAOYSA-N 0 0 442.515 3.801 1 10 IHCFRN COc1ccc(-c2c[nH]c3c2C(=O)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)C3=O)cc1 ZINC000045302986 563129701 /nfs/dbraw/zinc/12/97/01/563129701.db2.gz QIOCZYMRRCEBDB-UHFFFAOYSA-N 0 0 446.484 3.813 1 10 IHCFRN O=S(=O)(Nc1cc(Sc2nn[nH]n2)c(O)c2ccccc12)c1ccc(Cl)cc1 ZINC000084758015 563179516 /nfs/dbraw/zinc/17/95/16/563179516.db2.gz XMQYZIKDVFNQNP-UHFFFAOYSA-N 0 0 433.902 3.664 1 10 IHCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000095598611 563192263 /nfs/dbraw/zinc/19/22/63/563192263.db2.gz SZGIMGKYZVQPQC-BETUJISGSA-N 0 0 444.384 3.989 1 10 IHCFRN COc1cc(CC[C@@H]2C[C@H](OC(C)=O)C[C@H](c3cc(O)c(O)c(OC)c3)O2)ccc1O ZINC000100773671 574418614 /nfs/dbraw/zinc/41/86/14/574418614.db2.gz PCHXAHPLKORHMW-FUHIMQAGSA-N 0 0 432.469 3.605 1 10 endogenous,in-man IHCFRN CCN1C(=O)C(=Cc2ccc(-c3cc(C(F)(F)F)nn3C)s2)C(=O)N(CC)C1=S ZINC000013487536 562989409 /nfs/dbraw/zinc/98/94/09/562989409.db2.gz VRDSRHRPALUMEP-UHFFFAOYSA-N 0 0 442.488 3.546 1 10 IHCFRN Nc1ccc(CCOCCCCCC[NH2+]CCc2ccc([O-])c3[nH]c(=O)sc32)cc1 ZINC000040698625 563105950 /nfs/dbraw/zinc/10/59/50/563105950.db2.gz DFJDVMFFBFSDKG-UHFFFAOYSA-N 0 0 429.586 3.829 1 10 IHCFRN CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@H](O)[C@@]34Cc3c(c(C=O)cc(O)c3O)O4)[C@@]2(C)CC[C@@H]1O ZINC000040891671 563109874 /nfs/dbraw/zinc/10/98/74/563109874.db2.gz UAJIAJOUVSPPNY-RDIJYYOSSA-N 0 0 444.568 3.958 1 10 IHCFRN CC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cc3ccc4cccnc4c3O)CC2)cc1 ZINC000053246835 563141607 /nfs/dbraw/zinc/14/16/07/563141607.db2.gz HIAJIEWZOVDVLO-UHFFFAOYSA-N 0 0 439.581 3.744 1 10 IHCFRN O=C1c2ccccc2-c2nc3[nH]c(=O)[nH]c(=O)c3c(-c3ccc(OC(F)(F)F)cc3)c21 ZINC000071316224 563161984 /nfs/dbraw/zinc/16/19/84/563161984.db2.gz WMRMWJYZLYJCFC-UHFFFAOYSA-N 0 0 425.322 3.801 1 10 IHCFRN Cc1ccc(C(=O)Nc2c(NC(=O)CN(C)C)ccc3c2C(=O)c2ccccc2C3=O)cc1 ZINC000073199485 563170251 /nfs/dbraw/zinc/17/02/51/563170251.db2.gz RRAORDVCLZAVDK-UHFFFAOYSA-N 0 0 441.487 3.523 1 10 IHCFRN Cc1c(CCOCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1 ZINC000095591509 563190285 /nfs/dbraw/zinc/19/02/85/563190285.db2.gz IGNCTIUFLBYWPS-UHFFFAOYSA-N 0 0 435.492 3.686 1 10 IHCFRN