smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[C@H](NCc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)[O-] ZINC000113404787 206089878 /nfs/dbraw/zinc/08/98/78/206089878.db2.gz LZILVQXMBCZIKY-HNNXBMFYSA-N -1 1 355.356 4.554 20 0 FJADMM Cc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2C)ccc1Br ZINC000007402833 206244464 /nfs/dbraw/zinc/24/44/64/206244464.db2.gz CBOXQVDPQTYAPX-UHFFFAOYSA-N -1 1 374.687 4.520 20 0 FJADMM O=C([N-]c1nnc(C(F)(F)F)s1)c1sc2ccccc2c1Cl ZINC000002778053 204057538 /nfs/dbraw/zinc/05/75/38/204057538.db2.gz BKSFXVLSNIPHGI-UHFFFAOYSA-N -1 1 363.773 4.677 20 0 FJADMM Cc1ccc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)c(Cl)c1 ZINC000020627084 204732548 /nfs/dbraw/zinc/73/25/48/204732548.db2.gz ZVIVZYLRCAJFGF-UHFFFAOYSA-N -1 1 356.683 4.818 20 0 FJADMM CCCC(=O)Nc1cccc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)c1C ZINC000067874438 205398796 /nfs/dbraw/zinc/39/87/96/205398796.db2.gz CYCJOVJJTKNRCN-UHFFFAOYSA-N -1 1 374.506 4.658 20 0 FJADMM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc(Cl)cc1C(F)(F)F ZINC000097075756 222155797 /nfs/dbraw/zinc/15/57/97/222155797.db2.gz XREZBMOZOMWAGK-UHFFFAOYSA-N -1 1 367.751 4.607 20 0 FJADMM Cc1ccc(-c2nsc([N-]C(=O)c3cc4cc(F)ccc4o3)n2)s1 ZINC000605090311 568568302 /nfs/dbraw/zinc/56/83/02/568568302.db2.gz SYRJYWKPRPCMBM-UHFFFAOYSA-N -1 1 359.407 4.713 20 0 FJADMM O=C(Nc1cccc(OCc2cccnc2)c1)c1cc2ccccc2cc1[O-] ZINC000107984705 206026898 /nfs/dbraw/zinc/02/68/98/206026898.db2.gz MBUMXKBWPJCURD-UHFFFAOYSA-N -1 1 370.408 4.772 20 0 FJADMM O=S(=O)([N-]c1ccc(Cl)cc1Cl)c1cccc(Cl)c1F ZINC000071974112 221391645 /nfs/dbraw/zinc/39/16/45/221391645.db2.gz GDSANFNKAWPQLO-UHFFFAOYSA-N -1 1 354.617 4.587 20 0 FJADMM O=S(=O)([N-]c1ccc2[nH]ccc2c1)c1ccc2oc3ccccc3c2c1 ZINC000603168405 568070600 /nfs/dbraw/zinc/07/06/00/568070600.db2.gz KEXQTKQVUCQVQF-UHFFFAOYSA-N -1 1 362.410 4.868 20 0 FJADMM O=S(=O)([N-]c1cccc(Cl)c1F)c1cc(Cl)ccc1Cl ZINC000016100682 210154095 /nfs/dbraw/zinc/15/40/95/210154095.db2.gz DXALCJATFWDPAW-UHFFFAOYSA-N -1 1 354.617 4.587 20 0 FJADMM CCC(=O)Nc1ccc(C)c([N-]S(=O)(=O)c2ccc([C@@H](C)CC)cc2)c1 ZINC000108358184 206030378 /nfs/dbraw/zinc/03/03/78/206030378.db2.gz FENWIPYQQBOUOB-AWEZNQCLSA-N -1 1 374.506 4.658 20 0 FJADMM CCCOc1cc(F)ccc1NC(=O)c1cc(Cl)c([O-])c(OCC)c1 ZINC000186865338 567993718 /nfs/dbraw/zinc/99/37/18/567993718.db2.gz OEAYKMUJACBZIB-UHFFFAOYSA-N -1 1 367.804 4.625 20 0 FJADMM Cc1csc(C2(NC(=O)c3cc4ccccc4cc3[O-])CCCC2)n1 ZINC000602715716 568019992 /nfs/dbraw/zinc/01/99/92/568019992.db2.gz OAAAAFCUHRMNJX-UHFFFAOYSA-N -1 1 352.459 4.510 20 0 FJADMM O=S(=O)([N-]c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1 ZINC000005138936 210083299 /nfs/dbraw/zinc/08/32/99/210083299.db2.gz QJIZFCWLBYZXDU-UHFFFAOYSA-N -1 1 369.286 4.525 20 0 FJADMM CC(C)c1ccc(S(=O)(=O)[N-]c2ccccc2NCC(F)(F)F)cc1 ZINC000072034541 205461384 /nfs/dbraw/zinc/46/13/84/205461384.db2.gz GORILCBFWHQADR-UHFFFAOYSA-N -1 1 372.412 4.585 20 0 FJADMM O=S(=O)([N-]c1cc(Cl)ccc1F)c1cc(Cl)sc1Cl ZINC000020628839 211291225 /nfs/dbraw/zinc/29/12/25/211291225.db2.gz AZRFLXWLTSXGKW-UHFFFAOYSA-N -1 1 360.646 4.648 20 0 FJADMM Cc1cc(Cl)c(C)c(S(=O)(=O)[N-]c2cc(F)ccc2F)c1Cl ZINC000016129411 211155898 /nfs/dbraw/zinc/15/58/98/211155898.db2.gz LFJWPUAXUBKNDL-UHFFFAOYSA-N -1 1 366.216 4.689 20 0 FJADMM O=C(Nc1cc(C(F)(F)F)ccc1F)c1c[nH]nc1-c1ccsc1 ZINC000186555622 567941069 /nfs/dbraw/zinc/94/10/69/567941069.db2.gz MOYXXRVFGGGLHD-UHFFFAOYSA-N -1 1 355.316 4.548 20 0 FJADMM O=S(=O)([N-]c1ccc2nc(C3CC3)sc2c1)c1cccc(Cl)c1 ZINC000063879484 567991811 /nfs/dbraw/zinc/99/18/11/567991811.db2.gz RBYGRDLGBAJVGA-UHFFFAOYSA-N -1 1 364.879 4.628 20 0 FJADMM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1 ZINC000063911217 212034792 /nfs/dbraw/zinc/03/47/92/212034792.db2.gz RHXKJPZTVBLKMX-UHFFFAOYSA-N -1 1 367.751 4.607 20 0 FJADMM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1 ZINC000063911210 212035689 /nfs/dbraw/zinc/03/56/89/212035689.db2.gz MAMKLTOATIVCGB-UHFFFAOYSA-N -1 1 367.751 4.607 20 0 FJADMM CC(C)C[C@@H](NCc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)[O-] ZINC000113404789 206089941 /nfs/dbraw/zinc/08/99/41/206089941.db2.gz LZILVQXMBCZIKY-OAHLLOKOSA-N -1 1 355.356 4.554 20 0 FJADMM Cc1nc(-c2ccc([N-]S(=O)(=O)c3cccc(Cl)c3)cc2)cs1 ZINC000007726300 568254292 /nfs/dbraw/zinc/25/42/92/568254292.db2.gz YJOFGESZMFVMKE-UHFFFAOYSA-N -1 1 364.879 4.573 20 0 FJADMM Cc1nc(-c2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2)cs1 ZINC000007726363 568254365 /nfs/dbraw/zinc/25/43/65/568254365.db2.gz USFTXOCJJORRGU-UHFFFAOYSA-N -1 1 358.488 4.536 20 0 FJADMM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C)c(Br)c1 ZINC000028196162 568525489 /nfs/dbraw/zinc/52/54/89/568525489.db2.gz QOVZXMYBVDBXDS-UHFFFAOYSA-N -1 1 374.687 4.520 20 0 FJADMM Cc1cc(S(=O)(=O)[N-]c2cc(Cl)ccc2C)ccc1Br ZINC000005127079 209503116 /nfs/dbraw/zinc/50/31/16/209503116.db2.gz VSWPNSMOVWRQSY-UHFFFAOYSA-N -1 1 374.687 4.520 20 0 FJADMM CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc2ccccc2c1[O-] ZINC000603466230 568102481 /nfs/dbraw/zinc/10/24/81/568102481.db2.gz VISBSKDIJOERHP-UHFFFAOYSA-N -1 1 359.347 4.836 20 0 FJADMM O=S(=O)([N-]c1ccc(Cl)cc1F)c1cc(Cl)sc1Cl ZINC000020627195 568244833 /nfs/dbraw/zinc/24/48/33/568244833.db2.gz JBGRBOOVCOQARP-UHFFFAOYSA-N -1 1 360.646 4.648 20 0 FJADMM O=C([N-]c1nnc(CC2CCCCC2)s1)c1coc(-c2ccccc2)n1 ZINC000606194492 568714189 /nfs/dbraw/zinc/71/41/89/568714189.db2.gz WTMWYDDQZVWVNX-UHFFFAOYSA-N -1 1 368.462 4.568 20 0 FJADMM O=C1c2ccccc2N[C@H](c2ccc([O-])c(Cl)c2)N1Cc1ccccc1 ZINC000521483980 567951133 /nfs/dbraw/zinc/95/11/33/567951133.db2.gz WZKJELHWNYQCCT-FQEVSTJZSA-N -1 1 364.832 4.812 20 0 FJADMM CSc1ccc(S(=O)(=O)[N-]c2cccc(C(F)F)c2)cc1Cl ZINC000463524130 568045987 /nfs/dbraw/zinc/04/59/87/568045987.db2.gz BPQMBIMEQCJVNS-UHFFFAOYSA-N -1 1 363.838 4.800 20 0 FJADMM O=S(=O)([N-]c1ccc(F)cc1Cl)c1cc(Cl)sc1Cl ZINC000020627223 568244850 /nfs/dbraw/zinc/24/48/50/568244850.db2.gz LJDBBMJSHDSGFR-UHFFFAOYSA-N -1 1 360.646 4.648 20 0 FJADMM CCC(=O)Nc1ccc(C)c([N-]S(=O)(=O)c2ccc([C@H](C)CC)cc2)c1 ZINC000108358179 209286490 /nfs/dbraw/zinc/28/64/90/209286490.db2.gz FENWIPYQQBOUOB-CQSZACIVSA-N -1 1 374.506 4.658 20 0 FJADMM CC(C)(C)c1nc2cc([N-]S(=O)(=O)c3cccc(Cl)c3)ccc2o1 ZINC000032097479 208026202 /nfs/dbraw/zinc/02/62/02/208026202.db2.gz NWQKNEIZBLRWGW-UHFFFAOYSA-N -1 1 364.854 4.580 20 0 FJADMM CC(C)c1ccccc1[N-]S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1 ZINC000063911263 221144639 /nfs/dbraw/zinc/14/46/39/221144639.db2.gz JJAXQLBWVXWZAV-UHFFFAOYSA-N -1 1 361.360 4.769 20 0 FJADMM O=C1c2ccccc2N[C@@H](c2ccc([O-])c(Cl)c2)N1Cc1ccccc1 ZINC000521483981 567951366 /nfs/dbraw/zinc/95/13/66/567951366.db2.gz WZKJELHWNYQCCT-HXUWFJFHSA-N -1 1 364.832 4.812 20 0 FJADMM CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccc([O-])cc3)o2)cc1 ZINC000008175686 568278793 /nfs/dbraw/zinc/27/87/93/568278793.db2.gz KGXOJTSTCHVXBM-UHFFFAOYSA-N -1 1 368.458 4.715 20 0 FJADMM O=S(=O)([N-]c1ccc2[nH]ccc2c1)c1ccc2c(c1)Cc1ccccc1-2 ZINC000603168420 568070593 /nfs/dbraw/zinc/07/05/93/568070593.db2.gz YIDCFHZIROYZBB-UHFFFAOYSA-N -1 1 360.438 4.540 20 0 FJADMM Cc1nc(-c2ccc(NC(=O)c3cn[nH]c3-c3ccccc3)cc2)oc1C ZINC000604901180 568384720 /nfs/dbraw/zinc/38/47/20/568384720.db2.gz MFVSJLAJKPCYMT-UHFFFAOYSA-N -1 1 358.401 4.601 20 0 FJADMM Cc1cc(OCc2ccccc2)ccc1[N-]S(=O)(=O)c1cccc(F)c1 ZINC000604972339 568464740 /nfs/dbraw/zinc/46/47/40/568464740.db2.gz QANXSOFDFXGXCD-UHFFFAOYSA-N -1 1 371.433 4.514 20 0 FJADMM CCCN(CCc1cccc(F)c1)C(=O)c1cc2ccccc2cc1[O-] ZINC000603457617 568104557 /nfs/dbraw/zinc/10/45/57/568104557.db2.gz PYWIPUYCGOOJDM-UHFFFAOYSA-N -1 1 351.421 4.779 20 0 FJADMM