smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C(Cl)=C/Cn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000000801663 209377884 /nfs/dbraw/zinc/37/78/84/209377884.db2.gz GECCRDVRFNMRAJ-WMZJFQQLSA-N 0 3 352.826 -0.014 40 0 FBABHN COCCNC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CN(C)C)nn1 ZINC000003838647 483408789 /nfs/dbraw/zinc/40/87/89/483408789.db2.gz ARTRYHKUYFBLMW-BMFZPTHFSA-N 0 3 350.467 -0.187 40 0 biogenic,in-vitro FBABHN Cn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C ZINC000004318041 484149181 /nfs/dbraw/zinc/14/91/81/484149181.db2.gz RMRQPGKMSUGFII-UHFFFAOYSA-N 0 3 354.414 -0.108 40 0 FBABHN CCCCS(=O)(=O)N(CC(=O)OCCN(C)C)S(=O)(=O)CC ZINC000005420769 483415089 /nfs/dbraw/zinc/41/50/89/483415089.db2.gz SICGIOAKKGUFMK-UHFFFAOYSA-N 0 3 358.482 -0.127 40 0 FBABHN CCN(CC)CCOC(=O)CN(S(=O)(=O)CC)S(=O)(=O)CC ZINC000005469566 483415684 /nfs/dbraw/zinc/41/56/84/483415684.db2.gz WNIJDOJYAPMFMM-UHFFFAOYSA-N 0 3 358.482 -0.127 40 0 FBABHN COCCNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C(C)(C)O)nn1 ZINC000008635291 485059881 /nfs/dbraw/zinc/05/98/81/485059881.db2.gz DZJASJUBSTYUAY-MJBXVCDLSA-N 0 3 351.451 -0.022 40 0 biogenic,in-vitro FBABHN COCCNC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C(C)(C)O)nn1 ZINC000008635292 483428236 /nfs/dbraw/zinc/42/82/36/483428236.db2.gz DZJASJUBSTYUAY-MCIONIFRSA-N 0 3 351.451 -0.022 40 0 biogenic,in-vitro FBABHN COCCNC(=O)C[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@@H](O)[C@H]1O ZINC000008643629 485059727 /nfs/dbraw/zinc/05/97/27/485059727.db2.gz CPCJBQXIIMAYQH-HDEZJCGLSA-N 0 3 356.394 -0.443 40 0 biogenic,in-vitro FBABHN CC(=O)N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccccc3)[C@@H]2O)CC1 ZINC000012483080 209567395 /nfs/dbraw/zinc/56/73/95/209567395.db2.gz KDYSUAGREJJHDA-IEWDOMPSSA-N 0 3 361.442 -0.207 40 0 biogenic,in-vitro FBABHN CN1C[C@@H](C(=O)N2CCc3nnc(C4CCN(C)CC4)n3CC2)CC1=O ZINC000019708975 483488653 /nfs/dbraw/zinc/48/86/53/483488653.db2.gz GZXVRRNJKIZYEY-AWEZNQCLSA-N 0 3 360.462 -0.050 40 0 FBABHN CN1C[C@H](C(=O)N2CCc3nnc(C4CCN(C)CC4)n3CC2)CC1=O ZINC000019708976 211246909 /nfs/dbraw/zinc/24/69/09/211246909.db2.gz GZXVRRNJKIZYEY-CQSZACIVSA-N 0 3 360.462 -0.050 40 0 FBABHN CNCc1cc(NC)nc([C@@H]2CCCN2S(=O)(=O)N2CCOCC2)n1 ZINC000019759938 484842395 /nfs/dbraw/zinc/84/23/95/484842395.db2.gz JHGAXMXRHYIBEZ-ZDUSSCGKSA-N 0 3 370.479 -0.048 40 0 FBABHN CNCc1cc(NC)nc([C@H]2CCCN2S(=O)(=O)N2CCOCC2)n1 ZINC000019759941 483828619 /nfs/dbraw/zinc/82/86/19/483828619.db2.gz JHGAXMXRHYIBEZ-CYBMUJFWSA-N 0 3 370.479 -0.048 40 0 FBABHN CNc1cc(CN(C)S(=O)(=O)N2CCOCC2)nc([C@@H]2CCCN2)n1 ZINC000019760708 483829210 /nfs/dbraw/zinc/82/92/10/483829210.db2.gz TVCIPOMAFNUEDU-ZDUSSCGKSA-N 0 3 370.479 -0.048 40 0 FBABHN CNc1cc(CN(C)S(=O)(=O)N2CCOCC2)nc([C@H]2CCCN2)n1 ZINC000019760711 483829093 /nfs/dbraw/zinc/82/90/93/483829093.db2.gz TVCIPOMAFNUEDU-CYBMUJFWSA-N 0 3 370.479 -0.048 40 0 FBABHN NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(CCO)CC2)cc1 ZINC000020437179 484852269 /nfs/dbraw/zinc/85/22/69/484852269.db2.gz MXNZWTISLYXHSH-UHFFFAOYSA-N 0 3 356.448 -0.728 40 0 FBABHN NC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccccc3)[C@@H]2O)CC1 ZINC000020463877 220327699 /nfs/dbraw/zinc/32/76/99/220327699.db2.gz QACSOZYSYXHILB-ZQOJQMTGSA-N 0 3 361.442 -0.173 40 0 biogenic,in-vitro FBABHN Cn1cccc1CN[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCC(C(N)=O)CC2)[C@H]1O ZINC000020463893 220327860 /nfs/dbraw/zinc/32/78/60/220327860.db2.gz AVRLWTCZBLLVTI-MAPUTHEBSA-N 0 3 364.446 -0.835 40 0 biogenic,in-vitro FBABHN NC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccncc3)[C@@H]2O)CC1 ZINC000020463902 220328077 /nfs/dbraw/zinc/32/80/77/220328077.db2.gz UNUHPSYBAODBCW-MAPUTHEBSA-N 0 3 362.430 -0.778 40 0 biogenic,in-vitro FBABHN CN(C)CCN(C)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NC(=O)NC2CCCCC2)[C@@H]1O ZINC000020463966 220327400 /nfs/dbraw/zinc/32/74/00/220327400.db2.gz CRSGAADOUSXALX-OVYGPGRDSA-N 0 3 370.494 -0.035 40 0 biogenic,in-vitro FBABHN CN(C)CCN(C)[C@H]1[C@@H](CNC(=O)c2cccs2)O[C@@H](CO)[C@H]1O ZINC000020464929 521747931 /nfs/dbraw/zinc/74/79/31/521747931.db2.gz MFQXJTPIHYIROJ-PAPYEOQZSA-N 0 3 357.476 -0.540 40 0 biogenic,in-vitro FBABHN CN(C)CCN(C)[C@H]1[C@@H](CNC(=O)c2ccccc2)O[C@@H](CO)[C@H]1O ZINC000020464932 521748124 /nfs/dbraw/zinc/74/81/24/521748124.db2.gz ZWVQBEVWXOHKKF-LTIDMASMSA-N 0 3 351.447 -0.601 40 0 biogenic,in-vitro FBABHN CN(C)CCN(C)[C@H]1[C@@H](CNC(=O)c2cccc(F)c2)O[C@@H](CO)[C@H]1O ZINC000020464935 521748147 /nfs/dbraw/zinc/74/81/47/521748147.db2.gz PNNGBOHBGNIZKV-LTIDMASMSA-N 0 3 369.437 -0.462 40 0 biogenic,in-vitro FBABHN CN(C)CCN(C)[C@H]1[C@@H](CNC(=O)Nc2ccsc2)O[C@@H](CO)[C@H]1O ZINC000020464964 521748445 /nfs/dbraw/zinc/74/84/45/521748445.db2.gz VIXQRSQVDGMCKG-CBBWQLFWSA-N 0 3 372.491 -0.148 40 0 biogenic,in-vitro FBABHN CN(C)CCN(C)[C@H]1[C@@H](CNC(=O)Nc2ccccc2)O[C@@H](CO)[C@H]1O ZINC000020464967 521748140 /nfs/dbraw/zinc/74/81/40/521748140.db2.gz WFXHGBQRRNYOID-LTIDMASMSA-N 0 3 366.462 -0.209 40 0 biogenic,in-vitro FBABHN COC[C@H]1CCCN1[C@H]1[C@@H](CNC(=O)C2CCCC2)O[C@@H](CO)[C@H]1O ZINC000020465265 522834796 /nfs/dbraw/zinc/83/47/96/522834796.db2.gz BVXAQPSPWLQLBW-UHDSXZAQSA-N 0 3 356.463 -0.107 40 0 biogenic,in-vitro FBABHN CN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1 ZINC000020465420 484851899 /nfs/dbraw/zinc/85/18/99/484851899.db2.gz NJWGYLCPYDTWLR-VSZNYVQBSA-N 0 3 353.438 -0.002 40 0 biogenic,in-vitro FBABHN COc1ccccc1N1CCN([C@H]2[C@@H](CN(C)C)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465589 484853024 /nfs/dbraw/zinc/85/30/24/484853024.db2.gz GWTXIXNBITUSEU-YDZRNGNQSA-N 0 3 365.474 -0.132 40 0 biogenic,in-vitro FBABHN CCN1CCN(CCn2c(C)cn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1 ZINC000022820919 483496271 /nfs/dbraw/zinc/49/62/71/483496271.db2.gz JZEMBJOXVSJGFT-UHFFFAOYSA-N 0 3 373.461 -0.368 40 0 FBABHN COc1ccc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCN(C)CC3)[C@H]2O)cc1 ZINC000022922134 206395626 /nfs/dbraw/zinc/39/56/26/206395626.db2.gz SQMPEAHANXXWJL-IEWDOMPSSA-N 0 3 363.458 -0.115 40 0 biogenic,in-vitro FBABHN CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(CCN(C)C)CN2)cc1 ZINC000030874783 208009204 /nfs/dbraw/zinc/00/92/04/208009204.db2.gz KXGORHZSJFPDMG-UHFFFAOYSA-N 0 3 368.463 -0.339 40 0 FBABHN COCCNC(=O)[C@H]1O[C@H](CCN(CCOC)CCOC)CC[C@@H]1O ZINC000030878926 484986071 /nfs/dbraw/zinc/98/60/71/484986071.db2.gz FEEOYLNMDSFMHB-JYJNAYRXSA-N 0 3 362.467 -0.358 40 0 biogenic,in-vitro FBABHN Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNCCN(C)C)CC2)cc1 ZINC000035314107 204238467 /nfs/dbraw/zinc/23/84/67/204238467.db2.gz GJNOGQGLTSLAQT-UHFFFAOYSA-N 0 3 368.503 -0.021 40 0 FBABHN COC[C@H]1CCCN1C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2C)N1C ZINC000035442564 484436098 /nfs/dbraw/zinc/43/60/98/484436098.db2.gz SLDLYILMFWNKDU-HWMZRRJGSA-N 0 3 352.479 -0.093 40 0 biogenic,in-vitro FBABHN CC(=O)N1CCC(N2C[C@@H]3[C@H](C2)OCC(=O)N3Cc2nccn2C)CC1 ZINC000067897349 485066515 /nfs/dbraw/zinc/06/65/15/485066515.db2.gz CLPLNKIWDXSPLS-CVEARBPZSA-N 0 3 361.446 -0.157 40 0 biogenic,in-vitro FBABHN O=S(=O)(NC[C@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O)c1ccccc1 ZINC000077264596 208199921 /nfs/dbraw/zinc/19/99/21/208199921.db2.gz MBNKSOARMLUORZ-OAGGEKHMSA-N 0 3 356.444 -0.138 40 0 biogenic,in-vitro FBABHN CC(=O)N1CCC(N[C@@H]2CO[C@H](CNC(=O)c3ccncc3)[C@H]2O)CC1 ZINC000077265221 208197494 /nfs/dbraw/zinc/19/74/94/208197494.db2.gz YOSJOOICLNTFSJ-ZACQAIPSSA-N 0 3 362.430 -0.460 40 0 biogenic,in-vitro FBABHN CN(C)CCN1CCN(C)C2(CCN(C(=O)[C@@H]3CCCO3)CC2)C1=O ZINC000096077136 222013402 /nfs/dbraw/zinc/01/34/02/222013402.db2.gz DREFCGFCPZNEJX-HNNXBMFYSA-N 0 3 352.479 -0.138 40 0 FBABHN CN(C)CCN1CCN(C)C2(CCN(C(=O)[C@H]3CCCO3)CC2)C1=O ZINC000096077137 222013361 /nfs/dbraw/zinc/01/33/61/222013361.db2.gz DREFCGFCPZNEJX-OAHLLOKOSA-N 0 3 352.479 -0.138 40 0 FBABHN CN(C)CCN1CCN(C)C2(CCN(S(=O)(=O)C3CC3)CC2)C1=O ZINC000096230063 209141126 /nfs/dbraw/zinc/14/11/26/209141126.db2.gz GJZPDSTWCPTLHB-UHFFFAOYSA-N 0 3 358.508 -0.351 40 0 FBABHN COCCN1CCO[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]2C1 ZINC000096249611 222100434 /nfs/dbraw/zinc/10/04/34/222100434.db2.gz QORLSLAJLPJOJE-ZIAGYGMSSA-N 0 3 358.464 -0.222 40 0 FBABHN COCCN[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2ccc3c(c2)OCO3)[C@@H]1O ZINC000096533301 222124086 /nfs/dbraw/zinc/12/40/86/222124086.db2.gz YSCDXSVUBYJPNS-OVYGPGRDSA-N 0 3 352.387 -0.406 40 0 biogenic,in-vitro FBABHN CCOC(=O)[C@@H]1C[C@@H](C)CCN1C(=O)[C@H](N)CCCNC(N)=N[N+](=O)[O-] ZINC000102139103 483510787 /nfs/dbraw/zinc/51/07/87/483510787.db2.gz FQJRPNXNFXYTHZ-TUAOUCFPSA-N 0 3 372.426 -0.410 40 0 FBABHN NC(=O)[C@H](N)CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21 ZINC000149461335 483492030 /nfs/dbraw/zinc/49/20/30/483492030.db2.gz BFTIPPVTTJTHLM-OWTLIXCDSA-N 0 3 371.507 -0.189 40 0 FBABHN CN1CCN(CCCc2nnc(CCCN3CCN(C)CC3)n2N)CC1 ZINC000225149806 483891792 /nfs/dbraw/zinc/89/17/92/483891792.db2.gz SXDJRJSUPTYYHJ-UHFFFAOYSA-N 0 3 364.542 -0.648 40 0 FBABHN CCCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(C3CCN(C)CC3)C2)C1=O ZINC000225384818 484688275 /nfs/dbraw/zinc/68/82/75/484688275.db2.gz UEIGEOPTUGIDOY-CVEARBPZSA-N 0 3 364.490 -0.261 40 0 biogenic,in-vitro FBABHN COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CNC3)C2=O)cc1 ZINC000225396757 484702960 /nfs/dbraw/zinc/70/29/60/484702960.db2.gz MVQCELTZWKBWDK-KGLIPLIRSA-N 0 3 359.382 -0.881 40 0 biogenic,in-vitro FBABHN Cc1cc(N(C)C)cc([C@@H]2CN(C(=O)CNS(C)(=O)=O)CCO2)n1 ZINC000257204156 484264849 /nfs/dbraw/zinc/26/48/49/484264849.db2.gz ATGLZPKBNOHZMF-AWEZNQCLSA-N 0 3 356.448 -0.095 40 0 FBABHN Cc1cc(N(C)C)cc([C@H]2CN(C(=O)CNS(C)(=O)=O)CCO2)n1 ZINC000257204157 484264495 /nfs/dbraw/zinc/26/44/95/484264495.db2.gz ATGLZPKBNOHZMF-CQSZACIVSA-N 0 3 356.448 -0.095 40 0 FBABHN CS(=O)(=O)NCC(=O)N1CC[C@@](O)(CN2CCC(F)(F)CC2)C1 ZINC000257210770 484264280 /nfs/dbraw/zinc/26/42/80/484264280.db2.gz BWCCXLAZMRYGSE-GFCCVEGCSA-N 0 3 355.407 -0.770 40 0 FBABHN CS(=O)(=O)NCC(=O)N1CC[C@](O)(CN2CCC(F)(F)CC2)C1 ZINC000257210771 533396377 /nfs/dbraw/zinc/39/63/77/533396377.db2.gz BWCCXLAZMRYGSE-LBPRGKRZSA-N 0 3 355.407 -0.770 40 0 FBABHN CN1CCC(C(=O)N2C[C@@H]3OCC(=O)N(C4CCOCC4)[C@H]3C2)CC1 ZINC000257217263 530047826 /nfs/dbraw/zinc/04/78/26/530047826.db2.gz CYGCGJMSAWDJLR-HOTGVXAUSA-N 0 3 351.447 -0.055 40 0 FBABHN CC(=O)N[C@H]1CC2(CC[NH+](Cc3c[nH]c(=O)[n-]c3=O)CC2)OC[C@]1(C)O ZINC000257217526 484264765 /nfs/dbraw/zinc/26/47/65/484264765.db2.gz CZIVUQAUZXSGJL-BBRMVZONSA-N 0 3 366.418 -0.102 40 0 FBABHN CN1CC[NH+](C[C@]2(O)CCCN(S(=O)(=O)c3cn[n-]c3)CC2)CC1 ZINC000257237172 484264198 /nfs/dbraw/zinc/26/41/98/484264198.db2.gz HFLFQWXYSACIBH-HNNXBMFYSA-N 0 3 357.480 -0.437 40 0 FBABHN CN1CCN(C[C@]2(O)CCCN(S(=O)(=O)c3cn[nH]c3)CC2)CC1 ZINC000257237172 484264192 /nfs/dbraw/zinc/26/41/92/484264192.db2.gz HFLFQWXYSACIBH-HNNXBMFYSA-N 0 3 357.480 -0.437 40 0 FBABHN CN1CC[NH+](C[C@@]2(O)CCCN(S(=O)(=O)c3cn[n-]c3)CC2)CC1 ZINC000257237173 484264071 /nfs/dbraw/zinc/26/40/71/484264071.db2.gz HFLFQWXYSACIBH-OAHLLOKOSA-N 0 3 357.480 -0.437 40 0 FBABHN CN1CCN(C[C@@]2(O)CCCN(S(=O)(=O)c3cn[nH]c3)CC2)CC1 ZINC000257237173 484264062 /nfs/dbraw/zinc/26/40/62/484264062.db2.gz HFLFQWXYSACIBH-OAHLLOKOSA-N 0 3 357.480 -0.437 40 0 FBABHN CN(C(=O)OC(C)(C)C)[C@@H]1C[C@@H](O)[C@](O)(CN2CCC(O)CC2)[C@@H](O)C1 ZINC000257241385 223033462 /nfs/dbraw/zinc/03/34/62/223033462.db2.gz HXWNKYRYSWDDQF-LEESBLQNSA-N 0 3 374.478 -0.075 40 0 FBABHN O=C(Cn1cc(CO)nn1)N1CC[C@](O)(CN2CCC(F)(F)CC2)C1 ZINC000257242947 209973943 /nfs/dbraw/zinc/97/39/43/209973943.db2.gz IEVUKSCTKBAOEA-AWEZNQCLSA-N 0 3 359.377 -0.535 40 0 FBABHN O=C(Cn1cc(CO)nn1)N1CC[C@@](O)(CN2CCC(F)(F)CC2)C1 ZINC000257242948 223034907 /nfs/dbraw/zinc/03/49/07/223034907.db2.gz IEVUKSCTKBAOEA-CQSZACIVSA-N 0 3 359.377 -0.535 40 0 FBABHN CC(=O)N1C[C@H](O)C[C@@H](NCc2ccc(OCCCO)cc2)[C@H](O)C1 ZINC000257251051 484056694 /nfs/dbraw/zinc/05/66/94/484056694.db2.gz JPEPAHNSWYXOPU-KBAYOESNSA-N 0 3 352.431 -0.120 40 0 FBABHN O=C(Cn1cccnc1=O)N1CC[C@](O)(CN2CCC(F)(F)CC2)C1 ZINC000257261881 223041205 /nfs/dbraw/zinc/04/12/05/223041205.db2.gz LJEMSKCRTUEWPW-HNNXBMFYSA-N 0 3 356.373 -0.062 40 0 FBABHN O=C(Cn1cccnc1=O)N1CC[C@@](O)(CN2CCC(F)(F)CC2)C1 ZINC000257261882 223040948 /nfs/dbraw/zinc/04/09/48/223040948.db2.gz LJEMSKCRTUEWPW-OAHLLOKOSA-N 0 3 356.373 -0.062 40 0 FBABHN CC(=O)NC1CCN(C[C@]2(O)CCN(C(=O)C3CCOCC3)C2)CC1 ZINC000257284487 526702661 /nfs/dbraw/zinc/70/26/61/526702661.db2.gz PCWWNNXSNMTCNX-GOSISDBHSA-N 0 3 353.463 -0.023 40 0 FBABHN CC(=O)NC1CCN(C[C@@]2(O)CCN(C(=O)C3CCOCC3)C2)CC1 ZINC000257284488 484267076 /nfs/dbraw/zinc/26/70/76/484267076.db2.gz PCWWNNXSNMTCNX-SFHVURJKSA-N 0 3 353.463 -0.023 40 0 FBABHN CN1CCN([C@H]2CCN(C(=O)CCCn3cncn3)CC[C@@H]2O)CC1 ZINC000257290506 529776320 /nfs/dbraw/zinc/77/63/20/529776320.db2.gz QDFONGJYKRXNAC-HOTGVXAUSA-N 0 3 350.467 -0.342 40 0 FBABHN CN1CCN([C@H]2CCN(C(=O)c3cnn4cccnc34)CC[C@@H]2O)CC1 ZINC000257305999 529776243 /nfs/dbraw/zinc/77/62/43/529776243.db2.gz SSMIDEJLIBWVKS-HOTGVXAUSA-N 0 3 358.446 -0.058 40 0 FBABHN CNc1ncnc2c1ncn2[C@@H]1C[C@H](NC(=O)[C@@H](N)C(C)C)[C@H](O)[C@@H]1O ZINC000257310276 484266824 /nfs/dbraw/zinc/26/68/24/484266824.db2.gz UELQGGRBZRLDBR-CWUQZGLOSA-N 0 3 363.422 -0.997 40 0 FBABHN CC(=O)N1CCC(N2CC[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(O)C2)CC1 ZINC000257319063 484266908 /nfs/dbraw/zinc/26/69/08/484266908.db2.gz VQNDORRDTXJOEE-RHSMWYFYSA-N 0 3 350.419 -0.042 40 0 FBABHN C[C@]12C[C@H]3CN(S(=O)(=O)c4c[nH]c(=O)[n-]c4=O)C[C@H](CC[C@@H]1[NH2+]3)[C@H]2O ZINC000257330383 223068679 /nfs/dbraw/zinc/06/86/79/223068679.db2.gz XOCZPFGZYNLVKX-SLGKOLSLSA-N 0 3 370.431 -0.600 40 0 FBABHN Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2N)cc1 ZINC000306145193 210060252 /nfs/dbraw/zinc/06/02/52/210060252.db2.gz FZXMARCNSZZTKC-NMFUWQPSSA-N 0 3 361.354 -0.300 40 0 FBABHN NC(=O)[C@H](N)CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12 ZINC000504704915 483970557 /nfs/dbraw/zinc/97/05/57/483970557.db2.gz BFTIPPVTTJTHLM-NRWUCQMLSA-N 0 3 371.507 -0.189 40 0 FBABHN NC(=O)[C@H](N)CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000504704916 263761862 /nfs/dbraw/zinc/76/18/62/263761862.db2.gz BFTIPPVTTJTHLM-UHXUPSOCSA-N 0 3 371.507 -0.189 40 0 FBABHN CC(=O)NCCC(=O)N1CC2(C1)CN(CC(C)C)C[C@H]1C[C@@H](O)CN12 ZINC000514288931 483887377 /nfs/dbraw/zinc/88/73/77/483887377.db2.gz HBULCMBVJWNCTR-HZPDHXFCSA-N 0 3 352.479 -0.500 40 0 biogenic,in-vitro FBABHN CC(=O)NCCC(=O)N1CC2(C1)CN(CC(C)C)C[C@@H]1C[C@@H](O)CN12 ZINC000514288932 483887571 /nfs/dbraw/zinc/88/75/71/483887571.db2.gz HBULCMBVJWNCTR-JKSUJKDBSA-N 0 3 352.479 -0.500 40 0 biogenic,in-vitro FBABHN O=C(CCO)N1CC2(C1)CN(CCc1ccccc1)C[C@H]1C[C@@H](O)CN12 ZINC000514288950 483887320 /nfs/dbraw/zinc/88/73/20/483887320.db2.gz HHGNQEFLUMDXIM-QZTJIDSGSA-N 0 3 359.470 -0.057 40 0 biogenic,in-vitro FBABHN O=C(CCO)N1CC2(C1)CN(CCc1ccccc1)C[C@@H]1C[C@@H](O)CN12 ZINC000514288954 483887766 /nfs/dbraw/zinc/88/77/66/483887766.db2.gz HHGNQEFLUMDXIM-ZWKOTPCHSA-N 0 3 359.470 -0.057 40 0 biogenic,in-vitro FBABHN CCc1ccc(S(=O)(=O)N(CCN)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 ZINC000575419887 484540117 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FBABHN COc1ccc(C(=O)CN(CCN)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1OC ZINC000575423092 484541958 /nfs/dbraw/zinc/54/19/58/484541958.db2.gz NWLFOCJCENCBKL-OCCSQVGLSA-N 0 3 372.443 -0.695 40 0 FBABHN COc1ccc(C(=O)CN(CCN)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1OC ZINC000575423094 484542685 /nfs/dbraw/zinc/54/26/85/484542685.db2.gz NWLFOCJCENCBKL-TZMCWYRMSA-N 0 3 372.443 -0.695 40 0 FBABHN Cc1ccc(C)c(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@H]2O)c1 ZINC000575423854 484542790 /nfs/dbraw/zinc/54/27/90/484542790.db2.gz SBUKOGADJMGBPZ-CHWSQXEVSA-N 0 3 362.473 -0.589 40 0 FBABHN Cc1ccc(C)c(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@@H]2O)c1 ZINC000575423855 484541982 /nfs/dbraw/zinc/54/19/82/484541982.db2.gz SBUKOGADJMGBPZ-OLZOCXBDSA-N 0 3 362.473 -0.589 40 0 FBABHN Cc1ccc(C)c(S(=O)(=O)N(CCN)[C@H]2CS(=O)(=O)C[C@H]2O)c1 ZINC000575423856 484542038 /nfs/dbraw/zinc/54/20/38/484542038.db2.gz SBUKOGADJMGBPZ-QWHCGFSZSA-N 0 3 362.473 -0.589 40 0 FBABHN Cc1ccc(C)c(S(=O)(=O)N(CCN)[C@H]2CS(=O)(=O)C[C@@H]2O)c1 ZINC000575423858 484541614 /nfs/dbraw/zinc/54/16/14/484541614.db2.gz SBUKOGADJMGBPZ-STQMWFEESA-N 0 3 362.473 -0.589 40 0 FBABHN Cc1ccc(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@H]2O)c(C)c1 ZINC000575424385 484542338 /nfs/dbraw/zinc/54/23/38/484542338.db2.gz KWDRZQIFGHUVQH-CHWSQXEVSA-N 0 3 362.473 -0.589 40 0 FBABHN Cc1ccc(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@@H]2O)c(C)c1 ZINC000575424386 484541742 /nfs/dbraw/zinc/54/17/42/484541742.db2.gz KWDRZQIFGHUVQH-OLZOCXBDSA-N 0 3 362.473 -0.589 40 0 FBABHN Cc1ccc(S(=O)(=O)N(CCN)[C@H]2CS(=O)(=O)C[C@H]2O)c(C)c1 ZINC000575424387 484541646 /nfs/dbraw/zinc/54/16/46/484541646.db2.gz KWDRZQIFGHUVQH-QWHCGFSZSA-N 0 3 362.473 -0.589 40 0 FBABHN Cc1ccc(S(=O)(=O)N(CCN)[C@H]2CS(=O)(=O)C[C@@H]2O)c(C)c1 ZINC000575424388 484542457 /nfs/dbraw/zinc/54/24/57/484542457.db2.gz KWDRZQIFGHUVQH-STQMWFEESA-N 0 3 362.473 -0.589 40 0 FBABHN NCCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(Cl)cc1 ZINC000575424487 484541564 /nfs/dbraw/zinc/54/15/64/484541564.db2.gz LSPHDLCJHXJYGT-NEPJUHHUSA-N 0 3 368.864 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483831104 /nfs/dbraw/zinc/83/11/04/483831104.db2.gz VIFSWEQSPRPQGM-OAGGEKHMSA-N 0 3 352.435 -0.614 40 0 FBABHN O=C(CCc1ccccc1)N1CC[C@](O)(CN(CCO)CCO)[C@@H](O)C1 ZINC000585289931 483830908 /nfs/dbraw/zinc/83/09/08/483830908.db2.gz MYPXNBPMHSDYLA-HKUYNNGSSA-N 0 3 366.458 -0.770 40 0 FBABHN O=C(c1ccc(Cl)cc1)N1CC[C@](O)(CN(CCO)CCO)[C@@H](O)C1 ZINC000585290372 483830970 /nfs/dbraw/zinc/83/09/70/483830970.db2.gz QPNPHEHDKLOBHY-RDJZCZTQSA-N 0 3 372.849 -0.436 40 0 FBABHN O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNCc2ccncc2)C1 ZINC000585290533 483830947 /nfs/dbraw/zinc/83/09/47/483830947.db2.gz CGBLHGYJQBSXBX-SJORKVTESA-N 0 3 363.439 -0.032 40 0 FBABHN NC(=O)CCNC[C@]1(O)CN(C(=O)Cc2ccc(Cl)cc2)CC[C@H]1O ZINC000585290720 483831142 /nfs/dbraw/zinc/83/11/42/483831142.db2.gz VJNRBPLNHQILMN-PBHICJAKSA-N 0 3 369.849 -0.328 40 0 FBABHN CCCS(=O)(=O)N1CCC(CN(C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585290826 483831288 /nfs/dbraw/zinc/83/12/88/483831288.db2.gz HBMIBRPQCPAYEZ-KFWWJZLASA-N 0 3 350.481 -0.509 40 0 FBABHN NC(=O)CCNC[C@@]1(O)CCN(C(=O)c2ccc(Cl)cc2)C[C@@H]1O ZINC000585291023 483831158 /nfs/dbraw/zinc/83/11/58/483831158.db2.gz ZOMLSWNYOMAIQS-BBRMVZONSA-N 0 3 355.822 -0.257 40 0 FBABHN CC(C)N(CCO)C[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O ZINC000585291121 483831300 /nfs/dbraw/zinc/83/13/00/483831300.db2.gz KYSBZKQJFMMMLU-CVEARBPZSA-N 0 3 358.460 -0.514 40 0 FBABHN CN1CCCN(C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)CC1 ZINC000585291963 483831179 /nfs/dbraw/zinc/83/11/79/483831179.db2.gz WGWDSVYJEIHBGD-SJORKVTESA-N 0 3 369.487 -0.580 40 0 FBABHN O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNCc2cccnc2)C1 ZINC000585292259 483831327 /nfs/dbraw/zinc/83/13/27/483831327.db2.gz ZNWUBRSLHSYHBB-SJORKVTESA-N 0 3 363.439 -0.032 40 0 FBABHN COCC(=O)N1C[C@@H]2COCCN2C2(CN(C3CCN(C)CC3)C2)C1 ZINC000604381663 483865594 /nfs/dbraw/zinc/86/55/94/483865594.db2.gz JXNCATHMMUSVMT-MRXNPFEDSA-N 0 3 352.479 -0.676 40 0 biogenic,in-vitro FBABHN CN1CCC(N2CC3(C2)CN(S(C)(=O)=O)C[C@@H]2COCCN23)CC1 ZINC000604382618 483866102 /nfs/dbraw/zinc/86/61/02/483866102.db2.gz UZUGYABLDUUFAG-OAHLLOKOSA-N 0 3 358.508 -0.889 40 0 biogenic,in-vitro FBABHN