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@H](C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000005763287 203881192 /nfs/dbraw/zinc/88/11/92/203881192.db2.gz RIPUUOOMDLZCBV-QYVBNZPWSA-N -1 0 374.477 2.573 1 30 FFEFRM Cc1ccc(-c2ccc(CCCN(O)C(=O)C[P@@](=O)([O-])O)cc2)cc1 ZINC000040973949 205086486 /nfs/dbraw/zinc/08/64/86/205086486.db2.gz IEWQBBWGDSJTPP-UHFFFAOYSA-N -1 0 363.350 2.990 1 30 FFEFRM O=C([O-])C1=CN(C2CC2)[C@@H]2C(=CC(F)=C(CNc3ccccc3)[C@@H]2F)C1=O ZINC000053006519 205190714 /nfs/dbraw/zinc/19/07/14/205190714.db2.gz XDVRQBWPXZDKNO-ZWKOTPCHSA-N -1 0 372.371 2.984 1 30 FFEFRM O=C([O-])C(O)=CC(=O)c1cn(Cc2ccc(F)cc2)c2ccccc2c1=O ZINC000101684213 205965349 /nfs/dbraw/zinc/96/53/49/205965349.db2.gz ZRMMCNKCRVTQKU-NVMNQCDNSA-N -1 0 367.332 2.898 1 30 FFEFRM CCCCCCCCc1ccc(NC(=O)[C@H]([NH3+])COP(=O)([O-])[O-])cc1 ZINC000036178543 205007926 /nfs/dbraw/zinc/00/79/26/205007926.db2.gz MYSPJHRAIVKWQS-MRXNPFEDSA-N -1 0 372.402 2.965 1 30 FFEFRM C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(=C/CO)C(=O)[O-] ZINC000040394494 560078984 /nfs/dbraw/zinc/07/89/84/560078984.db2.gz SSCXIOHKJCIXKI-KWKBPYNPSA-N -1 0 352.471 2.512 1 30 biogenic,in-vitro FFEFRM COc1ccc(Br)c2cc(CC3=N[S@@](=O)O[N-]3)ccc12 ZINC000040449912 205070213 /nfs/dbraw/zinc/07/02/13/205070213.db2.gz IBEAKRROELHOQJ-HXUWFJFHSA-N -1 0 355.213 2.665 1 30 FFEFRM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@H](S)C(F)(F)F ZINC000043121028 205101141 /nfs/dbraw/zinc/10/11/41/205101141.db2.gz JHEKOWDFMNIEBV-RYUDHWBXSA-N -1 0 360.357 2.531 1 30 FFEFRM CCC[C@]1([C@@H](NC(C)=O)C(=O)[O-])OCCc2c1[nH]c1c2c(C#N)ccc1C ZINC000049113239 205170136 /nfs/dbraw/zinc/17/01/36/205170136.db2.gz CBEMFGBMQDBSJG-ICSRJNTNSA-N -1 0 369.421 2.505 1 30 FFEFRM O=C([O-])[C@@H]1SC(C23CC4CC(CC(C4)C2)C3)=NN1C(=O)CCS ZINC000027519042 204864095 /nfs/dbraw/zinc/86/40/95/204864095.db2.gz BDSXCEQSNBOTLO-XZFICEMMSA-N -1 0 354.497 2.822 1 30 FFEFRM C[C@@H]1C[C@H]2O[C@@H]2C/C=C\CC(=O)Cc2c(Cl)c([O-])cc(O)c2C(=O)O1 ZINC000169297161 206248646 /nfs/dbraw/zinc/24/86/46/206248646.db2.gz HNHYYJJQMKGVLZ-NQWNXEPXSA-N -1 0 366.797 2.916 1 30 FFEFRM Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)CCC(=O)[O-])nc2c1 ZINC000004375288 204136025 /nfs/dbraw/zinc/13/60/25/204136025.db2.gz ZCHWJXNWZFKCGU-UHFFFAOYSA-N -1 0 354.410 2.506 3 30 FFEFRM C[C@H](CS)C(=O)N1C[C@@H](Oc2ccc3ccccc3c2)C[C@H]1C(=O)[O-] ZINC000040503769 205071624 /nfs/dbraw/zinc/07/16/24/205071624.db2.gz YBTXLWARFFHING-DQYPLSBCSA-N -1 0 359.447 2.839 1 30 FFEFRM C[C@H](C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)[C@@H](O)C[C@]4(C)[C@H]3CC(=O)[C@]12C ZINC000118914542 291063624 /nfs/dbraw/zinc/06/36/24/291063624.db2.gz UXCRCPUXEASPSG-CJVUYMJZSA-N -1 0 372.461 2.781 1 30 biogenic,in-vitro FFEFRM CCCCCCCCCCC(=O)C(=O)N[C@H](CCC(=O)[O-])C(=O)NCC ZINC000043569465 205104313 /nfs/dbraw/zinc/10/43/13/205104313.db2.gz HSPVUUZZNCMAIZ-OAHLLOKOSA-N -1 0 370.490 2.572 1 30 FFEFRM O=C1c2c3cc(O)c(O)cc3oc2C(=O)C(c2ccc(O)c(O)c2)=C1[O-] ZINC000015113643 571730753 /nfs/dbraw/zinc/73/07/53/571730753.db2.gz YXRBIRYXOSYHBV-UHFFFAOYSA-N -1 0 354.270 2.604 1 30 endogenous,in-man FFEFRM O=C(Nc1cccc(S(=O)(=O)[O-])c1)[C@@H](CS)Cc1ccccc1 ZINC000013449716 207462073 /nfs/dbraw/zinc/46/20/73/207462073.db2.gz FDJKJEZOYDAOGL-CYBMUJFWSA-N -1 0 351.449 2.661 1 30 FFEFRM CCOc1ccccc1N=NC1CC[C@@H](C)n2c(=O)c(C(=O)[O-])cnc21 ZINC000040466733 208254055 /nfs/dbraw/zinc/25/40/55/208254055.db2.gz RVIRGNJZOZYOFV-PZWTZLACSA-N -1 0 356.382 2.511 1 30 FFEFRM COC(=O)C(C#N)=C1C(=O)C(C)=C(C)C([O-])=C1Sc1cccc(F)c1 ZINC000043523718 208305466 /nfs/dbraw/zinc/30/54/66/208305466.db2.gz TYCNZUVFGCAOAT-CYBMUJFWSA-N -1 0 359.378 2.973 1 30 FFEFRM CCOC(=O)CC(=O)N[C@H](Cc1c[nH]c2cccc(Cl)c12)C(=O)[O-] ZINC000013386794 571700043 /nfs/dbraw/zinc/70/00/43/571700043.db2.gz DWVLUSJVGYOTDB-GFCCVEGCSA-N -1 0 352.774 2.727 1 30 endogenous,in-man FFEFRM CSCCNC(=O)/C(Cc1c[nH]c2ccc(Br)cc12)=N/[O-] ZINC000095577416 209081829 /nfs/dbraw/zinc/08/18/29/209081829.db2.gz DUOGZXWSRFMMEW-QGOAFFKASA-N -1 0 370.272 2.782 1 30 FFEFRM Cc1cc2c(o1)c([O-])c1c(c2O)C(=O)C=C2C(CO)=C(C)C(=O)C[C@]12C ZINC000040952988 208276636 /nfs/dbraw/zinc/27/66/36/208276636.db2.gz SEIQQHZEVVWEAF-FQEVSTJZSA-N -1 0 354.358 2.814 1 30 FFEFRM C[C@@H]1CCC(=NNc2ccc(C3CC3)cc2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000038153688 208199024 /nfs/dbraw/zinc/19/90/24/208199024.db2.gz BQMRFDRJYRFCKE-FTUUHEPMSA-N -1 0 352.394 2.990 1 30 FFEFRM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C(=O)[O-])[C@H]1CC[C@@H]2C(=O)CO ZINC000261498171 571862688 /nfs/dbraw/zinc/86/26/88/571862688.db2.gz RUPOMAOZPOVHQZ-YLMHJTNXSA-N -1 0 360.450 2.761 1 30 endogenous,in-man FFEFRM CO[C@@]12CCCC[C@@H]1[C@]1(C#N)C(=O)[N-]C(=O)[C@]1(C#N)[C@H](c1ccccc1)O2 ZINC000096336634 209152386 /nfs/dbraw/zinc/15/23/86/209152386.db2.gz RXKWPBOLXNAFEQ-RNEXODBNSA-N -1 0 365.389 2.807 2 30 FFEFRM CC(C)COc1ccc(-c2nc(N)[n-]c(=O)c2C#N)cc1C(F)(F)F ZINC000103254753 209250741 /nfs/dbraw/zinc/25/07/41/209250741.db2.gz GZDXGHPRJHFTAV-UHFFFAOYSA-N -1 0 352.316 2.944 1 30 FFEFRM CCOc1cccc(NC=C2CC[C@@H](C)n3c(=O)c(C(=O)[O-])cnc32)c1 ZINC000100775301 209217556 /nfs/dbraw/zinc/21/75/56/209217556.db2.gz HHAJVLVVVAXCNG-HMASQMOLSA-N -1 0 355.394 2.582 1 30 FFEFRM CC(=O)C1=C(O)C(=O)N(CCC(=O)[O-])[C@H]1c1ccc(Cl)cc1Cl ZINC000004993168 207070050 /nfs/dbraw/zinc/07/00/50/207070050.db2.gz FAGHMUPVPJXGOY-ZDUSSCGKSA-N -1 0 358.177 2.753 3 30 FFEFRM CS(=O)(=O)c1ccc(C#Cc2cc(Cl)ccc2OCC(=O)[O-])cc1 ZINC000073196720 206680200 /nfs/dbraw/zinc/68/02/00/206680200.db2.gz UEWWFFKDAGPALM-UHFFFAOYSA-N -1 0 364.806 2.607 1 30 FFEFRM C[C@H](CS)C(=O)N1[C@@H](SCCc2ccccc2)CC[C@H]1C(=O)[O-] ZINC000040973974 208277785 /nfs/dbraw/zinc/27/77/85/208277785.db2.gz QVHZTNDYZCMLFE-SNPRPXQTSA-N -1 0 353.509 2.930 1 30 FFEFRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)C[C@H](S)C(F)(F)C(F)(F)F ZINC000043060997 208300395 /nfs/dbraw/zinc/30/03/95/208300395.db2.gz DYMMAGGCPNJADM-ZJUUUORDSA-N -1 0 371.327 2.685 1 30 FFEFRM O=C([O-])[C@H](Cc1ccccc1)NC(=O)C[C@@H](S)C(F)(F)C(F)(F)F ZINC000043061000 208300888 /nfs/dbraw/zinc/30/08/88/208300888.db2.gz DYMMAGGCPNJADM-VHSXEESVSA-N -1 0 371.327 2.685 1 30 FFEFRM COC(=O)C(C#N)=C1C(=O)C(C)=C(C)C([O-])=C1Sc1cccc(F)c1 ZINC000043523721 208304757 /nfs/dbraw/zinc/30/47/57/208304757.db2.gz TYCNZUVFGCAOAT-ZDUSSCGKSA-N -1 0 359.378 2.973 1 30 FFEFRM C[C@@H]1C[C@H]2O[C@@H]2C/C=C/CC(=O)Cc2c(Cl)c([O-])cc(O)c2C(=O)O1 ZINC000096903139 222138216 /nfs/dbraw/zinc/13/82/16/222138216.db2.gz HNHYYJJQMKGVLZ-UQXCUPQXSA-N -1 0 366.797 2.916 1 30 FFEFRM C=CCOC(=O)N[C@H](CC(=O)[O-])C(=O)COc1cccc2ccccc21 ZINC000013906483 210143988 /nfs/dbraw/zinc/14/39/88/210143988.db2.gz COPMITYZHGYVOM-OAHLLOKOSA-N -1 0 357.362 2.543 1 30 FFEFRM C[C@@H]1C[C@@H]2O[C@H]2C=CC=CC(=O)Cc2c(Cl)c([O-])cc(O)c2C(=O)O1 ZINC000015952998 211150965 /nfs/dbraw/zinc/15/09/65/211150965.db2.gz WYZWZEOGROVVHK-OHVGLYMRSA-N -1 0 364.781 2.692 1 30 FFEFRM O=C(c1c(=O)[nH]c2cc(Cl)ccc2c1[O-])N(O)CCc1ccccc1 ZINC000013833641 211061451 /nfs/dbraw/zinc/06/14/51/211061451.db2.gz CBJFQHDXLRRHPZ-UHFFFAOYSA-N -1 0 358.781 2.961 1 30 FFEFRM N#Cc1cnc(C(=O)Nc2ccc(CCC(N)=O)cc2C2=CCCCC2)[n-]1 ZINC000103281337 222331803 /nfs/dbraw/zinc/33/18/03/222331803.db2.gz VMGGYSQUCLDMQG-UHFFFAOYSA-N -1 0 363.421 2.909 1 30 FFEFRM N#Cc1cnc(C(=O)Nc2ccc(Cc3nn[nH]n3)cc2C2=CCCCC2)[n-]1 ZINC000103281354 222332657 /nfs/dbraw/zinc/33/26/57/222332657.db2.gz CQSWZTZGMHRGQZ-UHFFFAOYSA-N -1 0 374.408 2.595 1 30 FFEFRM O=C([O-])c1cc(C#Cc2ccccc2)nc2c1cnn2Cc1ccncc1 ZINC000095583043 210086574 /nfs/dbraw/zinc/08/65/74/210086574.db2.gz COGQEIQIOQELKJ-UHFFFAOYSA-N -1 0 354.369 2.973 1 30 FFEFRM Cc1ccc(C[C@H](CS)C(=O)Nc2cccc(S(=O)(=O)[O-])c2)cc1 ZINC000013449760 211033654 /nfs/dbraw/zinc/03/36/54/211033654.db2.gz XZRDVNVOQAJQDA-CQSZACIVSA-N -1 0 365.476 2.969 1 30 FFEFRM N#Cc1ccc([C@H]2SC[C@@H](C(=O)[O-])N2C(=O)Cc2ccccc2)cc1 ZINC000071318078 221342979 /nfs/dbraw/zinc/34/29/79/221342979.db2.gz ZCSUUHWMKMEVGC-FUHWJXTLSA-N -1 0 352.415 2.828 1 30 FFEFRM O=C([O-])COc1ccc(Cl)cc1C#Cc1ccc2c(c1)S(=O)(=O)C=C2 ZINC000073159412 210065031 /nfs/dbraw/zinc/06/50/31/210065031.db2.gz VTYQABWKPJKFCB-UHFFFAOYSA-N -1 0 374.801 2.961 1 30 FFEFRM O=C([O-])[C@@H]1SC(c2ccc(C(F)(F)F)cc2)=NN1C(=O)CCS ZINC000027518875 211464685 /nfs/dbraw/zinc/46/46/85/211464685.db2.gz XVEPWYYBEBBQAX-NSHDSACASA-N -1 0 364.370 2.673 1 30 FFEFRM N#Cc1ccc(C[C@H](NC(=O)c2ccccc2Br)C(=O)[O-])cc1 ZINC000013488300 211035871 /nfs/dbraw/zinc/03/58/71/211035871.db2.gz YJLUKXUGSSQOPS-HNNXBMFYSA-N -1 0 373.206 2.746 1 30 FFEFRM C[C@@H]1C[C@@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c([O-])cc(O)c2C(=O)O1 ZINC000109561921 210245588 /nfs/dbraw/zinc/24/55/88/210245588.db2.gz WYZWZEOGROVVHK-WMTOKCINSA-N -1 0 364.781 2.692 1 30 FFEFRM N#Cc1cnc(C(=O)Nc2ccc(-c3nn[nH]n3)cc2C2=CCCCC2)[n-]1 ZINC000103285591 222332314 /nfs/dbraw/zinc/33/23/14/222332314.db2.gz FHWKQNIXAZKSEV-UHFFFAOYSA-N -1 0 360.381 2.671 1 30 FFEFRM CNC(=O)C(=O)NCCCCC#CCCCCCCCCCC(=O)[O-] ZINC000072110328 210065569 /nfs/dbraw/zinc/06/55/69/210065569.db2.gz MGXXKKKRDOJWLG-UHFFFAOYSA-N -1 0 352.475 2.618 1 30 FFEFRM O=C(/C=C/c1ccc([N-]S(=O)(=O)c2cccc3cccnc32)cc1)NO ZINC000013493382 210233930 /nfs/dbraw/zinc/23/39/30/210233930.db2.gz KNLUVNRRWMZLEB-DHZHZOJOSA-N -1 0 369.402 2.554 1 30 FFEFRM CC(O)=CC(=O)c1[nH]c(C(=O)[O-])cc1[C@H]1CCN(Cc2ccccc2)C1=O ZINC000103013728 222318685 /nfs/dbraw/zinc/31/86/85/222318685.db2.gz ONIDGELYWNHKJL-FWLQQBITSA-N -1 0 368.389 2.874 1 30 FFEFRM C=C(C)[C@H]1C[C@]23C(=O)C(C(=O)CC(C)C)=C([O-])[C@@]2(O)C(=O)C[C@@H]3C1(C)C ZINC000100900239 291056035 /nfs/dbraw/zinc/05/60/35/291056035.db2.gz FZQFCXBBPNGZEI-QZHPCCELSA-N -1 0 360.450 2.925 1 30 biogenic,in-vitro FFEFRM O=C(Nc1ccc(S(=O)(=O)[O-])cc1)[C@@H](CS)Cc1ccc(F)cc1 ZINC000013449794 220068780 /nfs/dbraw/zinc/06/87/80/220068780.db2.gz REDHIUBDPXELSP-GFCCVEGCSA-N -1 0 369.439 2.800 1 30 FFEFRM CC(C)[C@]1(O)C=C2C(=O)C[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2C[C@@H]1O ZINC000095914104 291057379 /nfs/dbraw/zinc/05/73/79/291057379.db2.gz WUQPRORIWOLFIJ-LDAFWVPBSA-N -1 0 350.455 2.551 1 30 biogenic,in-vitro FFEFRM O=C(Nc1ccc(S(=O)(=O)[O-])cc1)[C@@H](CS)Cc1ccccc1 ZINC000013449724 220068644 /nfs/dbraw/zinc/06/86/44/220068644.db2.gz VWWQGBFYWWAGNV-CYBMUJFWSA-N -1 0 351.449 2.661 1 30 FFEFRM Cc1c(CC(=O)[O-])c2ccsc2n1S(=O)(=O)c1ccc(C#N)cc1 ZINC000066098452 221241679 /nfs/dbraw/zinc/24/16/79/221241679.db2.gz AZMJWHNISZNAMG-UHFFFAOYSA-N -1 0 360.416 2.747 1 30 FFEFRM COC(=O)/C=C/c1ccc2c(c1)/C(=N/[O-])C(=O)N2Cc1ccc(OC)cc1 ZINC000103230735 222326868 /nfs/dbraw/zinc/32/68/68/222326868.db2.gz QNJWTIFBDNZENY-PONLHPBNSA-N -1 0 366.373 2.607 1 30 FFEFRM COc1ccc(CN2c3ccc(F)cc3[C@@H]([C@H](C#N)C(=O)[O-])C2=O)cc1 ZINC000013494138 220070416 /nfs/dbraw/zinc/07/04/16/220070416.db2.gz AMJKSWMIEPADRT-RDJZCZTQSA-N -1 0 354.337 2.689 1 30 FFEFRM CN(O)C(=O)CS[C@@H](c1ccc(Cl)c(Cl)c1)[P@@](=O)([O-])O ZINC000096284904 222110824 /nfs/dbraw/zinc/11/08/24/222110824.db2.gz FCHGYCPRLYDAIK-JTQLQIEISA-N -1 0 360.155 2.751 1 30 FFEFRM CCC[C@]1([C@H](NC(C)=O)C(=O)[O-])OCCc2c1[nH]c1c2c(C#N)ccc1C ZINC000049067197 221018346 /nfs/dbraw/zinc/01/83/46/221018346.db2.gz CBEMFGBMQDBSJG-QUCCMNQESA-N -1 0 369.421 2.505 1 30 FFEFRM CC1=C(C)C(=O)C([C@@H](CCC(=O)NCC(=O)[O-])c2ccccc2)=C(C)C1=O ZINC000101250950 222266577 /nfs/dbraw/zinc/26/65/77/222266577.db2.gz MJMNSQJLMXSWGU-INIZCTEOSA-N -1 0 369.417 2.556 1 30 FFEFRM CCOc1ccc(NN=C2CC[C@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc1 ZINC000038153696 220847806 /nfs/dbraw/zinc/84/78/06/220847806.db2.gz RLPJAJZPUGSOBN-WZWGVQAKSA-N -1 0 356.382 2.511 1 30 FFEFRM O=C(Nc1ccccc1S(=O)(=O)[O-])[C@@H](CS)Cc1ccccc1 ZINC000013449708 220068435 /nfs/dbraw/zinc/06/84/35/220068435.db2.gz COCMLJCQUSPNOI-CYBMUJFWSA-N -1 0 351.449 2.661 1 30 FFEFRM C=CCOC(=O)N[C@H](CC(=O)[O-])C(=O)COc1ccc2ccccc2c1 ZINC000013906484 220099123 /nfs/dbraw/zinc/09/91/23/220099123.db2.gz MVNWARFOSJCYCB-MRXNPFEDSA-N -1 0 357.362 2.543 1 30 FFEFRM CCOc1ccc(NC=C2CC[C@@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc1 ZINC000101175772 222265114 /nfs/dbraw/zinc/26/51/14/222265114.db2.gz YJXQUACLQGWNSX-HMASQMOLSA-N -1 0 355.394 2.582 1 30 FFEFRM CNc1cccc([N-]S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1 ZINC000040955329 205086405 /nfs/dbraw/zinc/08/64/05/205086405.db2.gz NZQGAGXQETXNSM-UHFFFAOYSA-N -1 0 364.430 2.885 1 30 FFEFRM O=C([O-])CCC[C@@H](O)C=CC=CC=CC(=O)C=CCCCCCC(O)O ZINC000085588836 571783767 /nfs/dbraw/zinc/78/37/67/571783767.db2.gz SBSLZLBZGOASJL-NZXMSVEXSA-N -1 0 366.454 2.657 1 30 endogenous,in-man FFEFRM CCOc1ccccc1N=NC1CC[C@H](C)n2c(=O)c(C(=O)[O-])cnc21 ZINC000040466732 205071525 /nfs/dbraw/zinc/07/15/25/205071525.db2.gz RVIRGNJZOZYOFV-RIVUKREYSA-N -1 0 356.382 2.511 1 30 FFEFRM CCc1cccc2c1/C(=N/[O-])C(=O)N2Cc1cc(F)cc2c1OCOC2 ZINC000043015786 205099769 /nfs/dbraw/zinc/09/97/69/205099769.db2.gz YKKKNVLSRMXSME-FXBPSFAMSA-N -1 0 356.353 2.980 1 30 FFEFRM CC(O)=CC(=O)c1[nH]c(C(=O)[O-])cc1[C@@H]1CCN(Cc2ccccc2)C1=O ZINC000103013725 222317655 /nfs/dbraw/zinc/31/76/55/222317655.db2.gz ONIDGELYWNHKJL-UQTJOTSZSA-N -1 0 368.389 2.874 1 30 FFEFRM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@H](S)C(F)(F)F ZINC000043121031 205101416 /nfs/dbraw/zinc/10/14/16/205101416.db2.gz JHEKOWDFMNIEBV-NEPJUHHUSA-N -1 0 360.357 2.531 1 30 FFEFRM C[C@@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000011688003 219927060 /nfs/dbraw/zinc/92/70/60/219927060.db2.gz STJPUJBVCYVFTR-VHSSKADRSA-N -1 0 373.474 2.854 1 30 FFEFRM O=C(NO)[C@@H](CCCc1cccc(Oc2ccccc2)c1)[P@@](=O)([O-])O ZINC000040974309 208279268 /nfs/dbraw/zinc/27/92/68/208279268.db2.gz HGDWHTASNMRJMP-MRXNPFEDSA-N -1 0 365.322 2.853 1 30 in-vitro FFEFRM O=C([O-])[C@H](Cc1ccccc1)NC(=O)C[C@H](S)C(F)(F)C(F)(F)F ZINC000043060994 208300260 /nfs/dbraw/zinc/30/02/60/208300260.db2.gz DYMMAGGCPNJADM-UWVGGRQHSA-N -1 0 371.327 2.685 1 30 FFEFRM O=c1[nH]c2c(cccc2[N+](=O)[O-])c([O-])c1N=Nc1ccc([N+](=O)[O-])cc1 ZINC000096910628 209161403 /nfs/dbraw/zinc/16/14/03/209161403.db2.gz PFKNUDYHOOIWMX-AQTBWJFISA-N -1 0 355.266 2.755 1 30 FFEFRM CC(C)C1=C([O-])[C@]23O[C@@]2(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)C1C(=O)C3=O ZINC000042876735 208296955 /nfs/dbraw/zinc/29/69/55/208296955.db2.gz AEXKDWVVGVHVQM-ZCNNSNEGSA-N -1 0 360.406 2.725 1 30 biogenic,in-vitro FFEFRM COc1ccc(N=Nc2c([O-])c3cccc([N+](=O)[O-])c3n(C)c2=O)c(C)c1 ZINC000096910616 536656961 /nfs/dbraw/zinc/65/69/61/536656961.db2.gz QGFADLXJGQPAAY-HMMYKYKNSA-N -1 0 368.349 2.539 1 30 FFEFRM CCOC(=O)CC(=O)N[C@@H](Cc1c[nH]c2cccc(Cl)c12)C(=O)[O-] ZINC000013386793 571700062 /nfs/dbraw/zinc/70/00/62/571700062.db2.gz DWVLUSJVGYOTDB-LBPRGKRZSA-N -1 0 352.774 2.727 1 30 endogenous,in-man FFEFRM C[C@H]1C/C=C\[C@@H](O)CC=CC(=O)Cc2c(Cl)c([O-])cc(O)c2C(=O)O1 ZINC000148973325 209382606 /nfs/dbraw/zinc/38/26/06/209382606.db2.gz QYXOHVDWSBSNSN-FJYZVHLFSA-N -1 0 366.797 2.675 1 30 FFEFRM C[C@H](c1ccccc1)[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000011688004 207318967 /nfs/dbraw/zinc/31/89/67/207318967.db2.gz STJPUJBVCYVFTR-BVGQSLNGSA-N -1 0 373.474 2.854 1 30 FFEFRM COCC/C(=C\C1=C(Br)C(=O)c2ccccc2C1=O)C(=O)[O-] ZINC000045258133 208328903 /nfs/dbraw/zinc/32/89/03/208328903.db2.gz PZOLWDZZGGDBTK-CMDGGOBGSA-N -1 0 365.179 2.762 1 30 FFEFRM CCn1cc(C(=O)[O-])c(=O)c2c1C(=O)C=C(Sc1ccccc1)C2=O ZINC000040973604 208278865 /nfs/dbraw/zinc/27/88/65/208278865.db2.gz HRUROSOFEARXJE-UHFFFAOYSA-N -1 0 355.371 2.622 1 30 FFEFRM CCOc1cccc(NC=C2CC[C@H](C)n3c(=O)c(C(=O)[O-])cnc32)c1 ZINC000100775304 209216977 /nfs/dbraw/zinc/21/69/77/209216977.db2.gz HHAJVLVVVAXCNG-QDBSGRMGSA-N -1 0 355.394 2.582 1 30 FFEFRM COc1ccc(-c2[n-][nH]c(=O)c2N=Nc2ccccc2Cl)cc1OC ZINC000049089610 208415019 /nfs/dbraw/zinc/41/50/19/208415019.db2.gz XZIFBCRFTOLLEF-UHFFFAOYSA-N -1 0 358.785 2.659 1 30 FFEFRM Cc1cc(N)nc([N-]S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)c1 ZINC000096258209 209145771 /nfs/dbraw/zinc/14/57/71/209145771.db2.gz XRGIKGDSURWPTL-UHFFFAOYSA-N -1 0 364.430 2.734 1 30 FFEFRM O=C(Nc1ccc(S(=O)(=O)[O-])cc1)[C@H](CS)Cc1ccccc1 ZINC000013449728 211033787 /nfs/dbraw/zinc/03/37/87/211033787.db2.gz VWWQGBFYWWAGNV-ZDUSSCGKSA-N -1 0 351.449 2.661 1 30 FFEFRM C[C@H]1C[C@H]2O[C@H]2C=CC=CC(=O)Cc2c(Cl)c([O-])cc(O)c2C(=O)O1 ZINC000100031525 222233018 /nfs/dbraw/zinc/23/30/18/222233018.db2.gz WYZWZEOGROVVHK-NBGSIZAISA-N -1 0 364.781 2.692 1 30 FFEFRM CC(C)[C@@H](NS(=O)(=O)c1ccc(C#CCCCC[18F])cc1)C(=O)[O-] ZINC000101485436 210104556 /nfs/dbraw/zinc/10/45/56/210104556.db2.gz DJFLQKKXERRBMK-UVMBWLQCSA-N -1 0 354.434 2.565 1 30 FFEFRM CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)[O-] ZINC000013803856 211060598 /nfs/dbraw/zinc/06/05/98/211060598.db2.gz AGRDSOUIPBKOKQ-QGZVFWFLSA-N -1 0 358.419 2.613 1 30 FFEFRM O=C(Nc1ccc(S(=O)(=O)[O-])cc1)[C@H](CS)Cc1ccc(F)cc1 ZINC000013449798 211034379 /nfs/dbraw/zinc/03/43/79/211034379.db2.gz REDHIUBDPXELSP-LBPRGKRZSA-N -1 0 369.439 2.800 1 30 FFEFRM C=C1CCN([C@@H](Cc2ccccc2)C(=O)[O-])S(=O)(=O)c2ccccc21 ZINC000012479214 210139989 /nfs/dbraw/zinc/13/99/89/210139989.db2.gz RTELFHPUPLBIAR-KRWDZBQOSA-N -1 0 357.431 2.790 3 30 FFEFRM O=C(Nc1cccc(S(=O)(=O)[O-])c1)[C@H](CS)Cc1ccccc1 ZINC000013449720 211033659 /nfs/dbraw/zinc/03/36/59/211033659.db2.gz FDJKJEZOYDAOGL-ZDUSSCGKSA-N -1 0 351.449 2.661 1 30 FFEFRM COc1ccc(/C=N/NC(=S)NC2CCCCC2)c(C(=O)[O-])c1OC ZINC000007858838 210759520 /nfs/dbraw/zinc/75/95/20/210759520.db2.gz VOMBWYKLSHLKKE-VCHYOVAHSA-N -1 0 365.455 2.533 1 30 FFEFRM COc1cc(C)c2c([O-])c3c(=O)c4c(cc-3oc2c1)C(=O)C(OC)=CC4=O ZINC000013376984 210181123 /nfs/dbraw/zinc/18/11/23/210181123.db2.gz JZXLAKYPIMLXFU-UHFFFAOYSA-N -1 0 366.325 2.878 1 30 FFEFRM C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)[O-])[C@H]1CC[C@@](C)(O)[C@H](O)CO ZINC000169312181 210175204 /nfs/dbraw/zinc/17/52/04/210175204.db2.gz KLIAOFZPAURBNS-QBCCGUPOSA-N -1 0 354.487 2.734 1 30 FFEFRM CS(=O)(=O)c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)[O-])c1 ZINC000073195575 210065485 /nfs/dbraw/zinc/06/54/85/210065485.db2.gz JMRXNOXXEJZBMU-UHFFFAOYSA-N -1 0 364.806 2.607 1 30 FFEFRM O=C(Nc1ccccc1S(=O)(=O)[O-])[C@H](CS)Cc1ccccc1 ZINC000013449712 211034511 /nfs/dbraw/zinc/03/45/11/211034511.db2.gz COCMLJCQUSPNOI-ZDUSSCGKSA-N -1 0 351.449 2.661 1 30 FFEFRM C[C@@H](C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)[C@@H](O)C[C@]4(C)[C@H]3CC(=O)[C@]12C ZINC000118914543 291063331 /nfs/dbraw/zinc/06/33/31/291063331.db2.gz UXCRCPUXEASPSG-SNIAOFBOSA-N -1 0 372.461 2.781 1 30 biogenic,in-vitro FFEFRM C=C1C(=O)C(OC)C(=C)C(=O)C1=CC(CCCc1cccnc1)C(=O)[O-] ZINC000043328197 211791393 /nfs/dbraw/zinc/79/13/93/211791393.db2.gz LWZNLMWVHJPSGV-XNTDXEJSSA-N -1 0 355.390 2.804 1 30 FFEFRM Cc1nc2n(c(=O)c1C=CC(=O)[O-])[C@H](C)CCC2N=Nc1ccccc1 ZINC000028252461 211484880 /nfs/dbraw/zinc/48/48/80/211484880.db2.gz GZKLABISWLTPBT-YFKGOWPBSA-N -1 0 352.394 2.821 1 30 FFEFRM O=C1C=C(NCCc2cc(Cl)c([O-])c(Cl)c2)C(=O)c2[nH]cnc21 ZINC000001856835 210373031 /nfs/dbraw/zinc/37/30/31/210373031.db2.gz UQTPOMIIMHFKQA-UHFFFAOYSA-N -1 0 352.177 2.517 1 30 FFEFRM CCCCC[C@H](O)C#C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-] ZINC000029320629 210164902 /nfs/dbraw/zinc/16/49/02/210164902.db2.gz KFJXEKVJERBOGS-DODZYUBVSA-N -1 0 352.471 2.922 1 30 FFEFRM CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)[O-] ZINC000013803836 211059919 /nfs/dbraw/zinc/05/99/19/211059919.db2.gz AGRDSOUIPBKOKQ-KRWDZBQOSA-N -1 0 358.419 2.613 1 30 FFEFRM Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)cc2)cc1 ZINC000013778437 220094546 /nfs/dbraw/zinc/09/45/46/220094546.db2.gz HAEIZFMEOGTXJF-LJQANCHMSA-N -1 0 371.458 2.782 1 30 FFEFRM O=C1Nc2c(cccc2Br)/C1=C1/[N-]c2ccc(CO)cc2C1=O ZINC000101658883 222280563 /nfs/dbraw/zinc/28/05/63/222280563.db2.gz VUVJAZSCCQYIRV-SQFISAMPSA-N -1 0 371.190 2.913 1 30 FFEFRM CO[C@@]12CCCC[C@H]1[C@]1(C#N)C(=O)[N-]C(=O)[C@]1(C#N)[C@H](c1ccccc1)O2 ZINC000096336637 222116709 /nfs/dbraw/zinc/11/67/09/222116709.db2.gz RXKWPBOLXNAFEQ-WOCWYEKDSA-N -1 0 365.389 2.807 2 30 FFEFRM C[C@@H]1C[C@@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c([O-])cc(O)c2C(=O)O1 ZINC000013515667 220070500 /nfs/dbraw/zinc/07/05/00/220070500.db2.gz WYZWZEOGROVVHK-DRBATMSASA-N -1 0 364.781 2.692 1 30 FFEFRM O=[N+]([O-])c1cc2c(cc1C=Nn1c(=S)[n-]nc1-c1ccccn1)OCO2 ZINC000012485488 220000489 /nfs/dbraw/zinc/00/04/89/220000489.db2.gz HHUIEVIKOSGJDI-IDUWFGFVSA-N -1 0 370.350 2.522 1 30 FFEFRM COc1ccc(CN2c3ccc(F)cc3[C@H]([C@@H](C#N)C(=O)[O-])C2=O)cc1 ZINC000100947822 222257997 /nfs/dbraw/zinc/25/79/97/222257997.db2.gz AMJKSWMIEPADRT-NVXWUHKLSA-N -1 0 354.337 2.689 1 30 FFEFRM Cc1ccc(C[C@@H](CS)C(=O)Nc2cccc(S(=O)(=O)[O-])c2)cc1 ZINC000013449756 220068722 /nfs/dbraw/zinc/06/87/22/220068722.db2.gz XZRDVNVOQAJQDA-AWEZNQCLSA-N -1 0 365.476 2.969 1 30 FFEFRM CCC[C@@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(C#N)cc(C(=O)NC)c1C ZINC000071332032 221344131 /nfs/dbraw/zinc/34/41/31/221344131.db2.gz LHAKBCDQUQAOHX-FQEVSTJZSA-N -1 0 369.421 2.750 1 30 FFEFRM C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C(=O)[O-])[C@H]1CC[C@@H]2C(=O)CO ZINC000261498170 571862732 /nfs/dbraw/zinc/86/27/32/571862732.db2.gz RUPOMAOZPOVHQZ-YBCKDWFCSA-N -1 0 360.450 2.761 1 30 endogenous,in-man FFEFRM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H](S)C(F)(F)F ZINC000043121034 220946015 /nfs/dbraw/zinc/94/60/15/220946015.db2.gz JHEKOWDFMNIEBV-NWDGAFQWSA-N -1 0 360.357 2.531 1 30 FFEFRM