smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Cc2nn3c(nnc3SCC(=O)Nc3cccc(C)c3)[n-]c2=O)cc1 ZINC000022721090 524165499 /nfs/dbraw/zinc/16/54/99/524165499.db2.gz VZKFOMQQHFECIP-UHFFFAOYSA-N -1 3 436.497 2.864 10 0 IFAEHM CCOP(=O)(OCC)[C@@]([N-]S(=O)(=O)c1ccc(C)cc1)(C(=O)OC)C(F)(F)F ZINC000020175421 556995123 /nfs/dbraw/zinc/99/51/23/556995123.db2.gz ICIQVWRHYVPZSW-AWEZNQCLSA-N -1 3 447.368 2.971 10 0 IFAEHM CN(CCC(=O)[O-])CCN1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725241101 557133350 /nfs/dbraw/zinc/13/33/50/557133350.db2.gz XIGRXHVMHGLTBE-UHFFFAOYSA-N -1 3 437.540 2.960 10 0 IFAEHM CCCNC[C@H](COc1ccc(O)cc1C(=O)CCc1ccccc1)OS(=O)(=O)[O-] ZINC000077300900 569293393 /nfs/dbraw/zinc/29/33/93/569293393.db2.gz UUVDTMZGLJHIMA-GOSISDBHSA-N -1 3 437.514 2.774 10 0 in-vitro IFAEHM COc1cc2c(cc1OC)[C@@]1(O)C(=O)c3c([O-])cc4c(c3O[C@H]1CO2)C=CC(C)(C)O4 ZINC000014721542 291346110 /nfs/dbraw/zinc/34/61/10/291346110.db2.gz OFLCPNIRDVOOEZ-MBSDFSHPSA-N -1 3 426.421 2.818 10 0 biogenic,in-vitro IFAEHM C[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C[C@H](C)N1 ZINC000032051952 132226440 /nfs/dbraw/zinc/22/64/40/132226440.db2.gz BCZKYBWWGIIFRH-PHIMTYICSA-N -1 3 432.402 2.688 10 0 IFAEHM CCOc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2N2CCCN(C)CC2)cc1 ZINC000003429595 569450742 /nfs/dbraw/zinc/45/07/42/569450742.db2.gz LOGFDRUEUKEGPJ-UHFFFAOYSA-N -1 3 441.557 2.971 10 0 IFAEHM COc1ccccc1NC(=O)CSc1nnc2[n-]c(=O)c(-c3ccc(F)cc3)nn21 ZINC000022720660 524599922 /nfs/dbraw/zinc/59/99/22/524599922.db2.gz MWIBHYLYYSTIDZ-UHFFFAOYSA-N -1 3 426.433 2.770 10 0 IFAEHM COc1ccc(OC)c(NC(=O)[C@H](CCSC)[N-]S(=O)(=O)c2cccs2)c1 ZINC000008593966 562952928 /nfs/dbraw/zinc/95/29/28/562952928.db2.gz NNTDCFPJAKVPRE-ZDUSSCGKSA-N -1 3 430.573 2.804 10 0 IFAEHM COc1ccc(OC)c(NC(=O)[C@@H](CCSC)[N-]S(=O)(=O)c2cccs2)c1 ZINC000008593964 562952939 /nfs/dbraw/zinc/95/29/39/562952939.db2.gz NNTDCFPJAKVPRE-CYBMUJFWSA-N -1 3 430.573 2.804 10 0 IFAEHM COc1ccc(OC)c(NC(=O)N2CCC[C@H](C[N-]S(=O)(=O)c3cccs3)C2)c1 ZINC000011842683 562979476 /nfs/dbraw/zinc/97/94/76/562979476.db2.gz HLVSSVRNJUXEJW-CQSZACIVSA-N -1 3 439.559 2.988 10 0 IFAEHM COC(=O)[C@@]1(Cc2ccc(O)c(C[C@H]3OC3(C)C)c2)OC(=O)C([O-])=C1c1ccc(O)cc1 ZINC000031156490 291344021 /nfs/dbraw/zinc/34/40/21/291344021.db2.gz FWHAYHIGJSFGKO-KOSHJBKYSA-N -1 3 440.448 2.798 10 0 IFAEHM COc1ccccc1NC(=O)CSc1nnc2[n-]c(=O)c(Cc3ccc(C)cc3)nn21 ZINC000022720978 524599961 /nfs/dbraw/zinc/59/99/61/524599961.db2.gz YSWIFYRONMHXMS-UHFFFAOYSA-N -1 3 436.497 2.864 10 0 IFAEHM COc1ccc(NC(=O)N2C[C@H]3C[C@@H]2[C@@H]([N-]S(=O)(=O)c2cccs2)C3)cc1F ZINC000096095772 557721010 /nfs/dbraw/zinc/72/10/10/557721010.db2.gz VVVHGEZPPCWQNC-BYCMXARLSA-N -1 3 425.507 2.869 10 0 IFAEHM CCOC(=O)C1CCN(C(=O)C[C@H]([N-]S(=O)(=O)c2ccc(C)cc2)c2ccco2)CC1 ZINC000020765943 520562535 /nfs/dbraw/zinc/56/25/35/520562535.db2.gz BTRKXSVLSMHKQD-IBGZPJMESA-N -1 3 448.541 2.799 10 0 IFAEHM CN1CCN(c2ccccc2[N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)CC1 ZINC000009679968 536424710 /nfs/dbraw/zinc/42/47/10/536424710.db2.gz OUDIRRHLZKGWPL-UHFFFAOYSA-N -1 3 440.569 2.538 10 0 IFAEHM COC(=O)[C@@]1(Cc2ccc(O)c(C[C@@H]3OC3(C)C)c2)OC(=O)C([O-])=C1c1ccc(O)cc1 ZINC000031156481 291344023 /nfs/dbraw/zinc/34/40/23/291344023.db2.gz FWHAYHIGJSFGKO-UUOWRZLLSA-N -1 3 440.448 2.798 10 0 IFAEHM Cc1ccc(N(C(=O)C[C@@H]2NC(=O)[N-]C2=O)C2(C(=O)NC3CCCC3)CCCCC2)cc1 ZINC000004101106 562941882 /nfs/dbraw/zinc/94/18/82/562941882.db2.gz NCVNWGFUZUXLCY-IBGZPJMESA-N -1 3 440.544 2.688 10 0 IFAEHM CCN(CC)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCN3CCCC[C@H]3C)c(=O)c2c1 ZINC000008666603 562960523 /nfs/dbraw/zinc/96/05/23/562960523.db2.gz SDBYNBLYTKDRRD-MRXNPFEDSA-N -1 3 448.589 2.575 10 0 IFAEHM C[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C[C@@H](C)N1 ZINC000032051948 132226408 /nfs/dbraw/zinc/22/64/08/132226408.db2.gz BCZKYBWWGIIFRH-GHMZBOCLSA-N -1 3 432.402 2.688 10 0 IFAEHM COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3cccc(OC)c3)[n-]c2=O)cc1 ZINC000022720552 523249521 /nfs/dbraw/zinc/24/95/21/523249521.db2.gz ORSLQFUCQOMDOF-UHFFFAOYSA-N -1 3 438.469 2.640 10 0 IFAEHM Cc1cc(N2CCOCC2)nc(C[N-]S(=O)(=O)c2ccc(Oc3ccccc3)cc2)n1 ZINC000224183019 568915545 /nfs/dbraw/zinc/91/55/45/568915545.db2.gz VQFJWNPZAOXKNP-UHFFFAOYSA-N -1 3 440.525 2.892 10 0 IFAEHM COC(=O)[C@]1(Cc2ccc(O)c(C[C@@H]3OC3(C)C)c2)OC(=O)C([O-])=C1c1ccc(O)cc1 ZINC000031156485 291344225 /nfs/dbraw/zinc/34/42/25/291344225.db2.gz FWHAYHIGJSFGKO-MHECFPHRSA-N -1 3 440.448 2.798 10 0 IFAEHM COc1cccc(NC(=O)CSc2nnc3[n-]c(=O)c(-c4ccc(F)cc4)nn32)c1 ZINC000022720663 526180969 /nfs/dbraw/zinc/18/09/69/526180969.db2.gz OWIJMYGCPCDXIF-UHFFFAOYSA-N -1 3 426.433 2.770 10 0 IFAEHM CCNc1ccc(C(=O)OCC)cc1[N-]S(=O)(=O)C[C@@H](C(=O)OC)c1ccccc1 ZINC000225698458 557765950 /nfs/dbraw/zinc/76/59/50/557765950.db2.gz GJQJQKITBMRYQH-QGZVFWFLSA-N -1 3 434.514 2.994 10 0 IFAEHM Cc1cccc(-c2csc3c2[n-]c(N2CCC(C(=O)NCCN(C)C)CC2)nc3=O)c1 ZINC000064611823 568941457 /nfs/dbraw/zinc/94/14/57/568941457.db2.gz CGMIEMBOFPFWKX-UHFFFAOYSA-N -1 3 439.585 2.854 10 0 IFAEHM CCCNC[C@@H](COc1ccc(O)cc1C(=O)CCc1ccccc1)OS(=O)(=O)[O-] ZINC000077300897 569293401 /nfs/dbraw/zinc/29/34/01/569293401.db2.gz UUVDTMZGLJHIMA-SFHVURJKSA-N -1 3 437.514 2.774 10 0 in-vitro IFAEHM COc1ccc(Cn2nnc3c2nc([C@H]2CCCN(C(=O)c4ccccc4)C2)[n-]c3=O)cc1 ZINC000012467638 524265973 /nfs/dbraw/zinc/26/59/73/524265973.db2.gz QETAKCIILWAFLQ-SFHVURJKSA-N -1 3 444.495 2.591 10 0 IFAEHM O=C(CC[N-]S(=O)(=O)c1ccc(Br)s1)N1CCc2ccccc2C1 ZINC000008661383 562960356 /nfs/dbraw/zinc/96/03/56/562960356.db2.gz OTPJGOMJWYZKOP-UHFFFAOYSA-N -1 3 429.361 2.764 10 0 IFAEHM O=S(=O)([N-]C[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1)c1cccs1 ZINC000058136050 563143506 /nfs/dbraw/zinc/14/35/06/563143506.db2.gz RQWZVLYMKHQCFD-FQEVSTJZSA-N -1 3 428.583 2.985 10 0 IFAEHM C[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C[C@H](C)N1 ZINC000032051958 132226416 /nfs/dbraw/zinc/22/64/16/132226416.db2.gz BCZKYBWWGIIFRH-QWRGUYRKSA-N -1 3 432.402 2.688 10 0 IFAEHM CCOP(=O)(OCC)[C@]([N-]S(=O)(=O)c1ccc(C)cc1)(C(=O)OC)C(F)(F)F ZINC000020175423 556995153 /nfs/dbraw/zinc/99/51/53/556995153.db2.gz ICIQVWRHYVPZSW-CQSZACIVSA-N -1 3 447.368 2.971 10 0 IFAEHM O=C(CSc1nc2[n-]ncc2c(=O)n1-c1ccccc1)N1CCN(c2ccccc2)CC1 ZINC000000756843 132230203 /nfs/dbraw/zinc/23/02/03/132230203.db2.gz NJFJACGPLWOYFU-UHFFFAOYSA-N -1 3 446.536 2.550 10 0 IFAEHM O=C(CSc1nc2n[n-]cc2c(=O)n1-c1ccccc1)N1CCN(c2ccccc2)CC1 ZINC000000756843 132230205 /nfs/dbraw/zinc/23/02/05/132230205.db2.gz NJFJACGPLWOYFU-UHFFFAOYSA-N -1 3 446.536 2.550 10 0 IFAEHM Cc1noc(/C=C/N(C)C)c1S(=O)(=O)[N-]CCN1CCC(Cc2ccccc2)CC1 ZINC000020760659 526458299 /nfs/dbraw/zinc/45/82/99/526458299.db2.gz HBLKDRPOFYNGBI-ACCUITESSA-N -1 3 432.590 2.748 10 0 IFAEHM O=C([O-])Cn1c(=O)n(C2CCN(Cc3ccccc3)CC2)c(=O)c2cc(Cl)ccc21 ZINC000073659164 527640618 /nfs/dbraw/zinc/64/06/18/527640618.db2.gz CVGRRSYZBJJOOO-UHFFFAOYSA-N -1 3 427.888 2.738 10 0 IFAEHM COc1ccc(OC)c(NC(=O)N2CCC[C@@H](C[N-]S(=O)(=O)c3cccs3)C2)c1 ZINC000011842684 562979496 /nfs/dbraw/zinc/97/94/96/562979496.db2.gz HLVSSVRNJUXEJW-AWEZNQCLSA-N -1 3 439.559 2.988 10 0 IFAEHM CCOC(=O)C1CCN(C(=O)C[C@@H]([N-]S(=O)(=O)c2ccc(C)cc2)c2ccco2)CC1 ZINC000020765939 520562478 /nfs/dbraw/zinc/56/24/78/520562478.db2.gz BTRKXSVLSMHKQD-LJQANCHMSA-N -1 3 448.541 2.799 10 0 IFAEHM COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3ccccc3OC)[n-]c2=O)cc1 ZINC000022720549 523249654 /nfs/dbraw/zinc/24/96/54/523249654.db2.gz WVEBJSSFJSFGGH-UHFFFAOYSA-N -1 3 438.469 2.640 10 0 IFAEHM O=C([N-]N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(-c2nnco2)cc1 ZINC000012567650 526842096 /nfs/dbraw/zinc/84/20/96/526842096.db2.gz ZZTXBCOOPQGLSR-UHFFFAOYSA-N -1 3 439.431 2.877 10 0 IFAEHM CCNc1ccc(C(=O)OCC)cc1[N-]S(=O)(=O)C[C@H](C(=O)OC)c1ccccc1 ZINC000225698433 557766101 /nfs/dbraw/zinc/76/61/01/557766101.db2.gz GJQJQKITBMRYQH-KRWDZBQOSA-N -1 3 434.514 2.994 10 0 IFAEHM O=C(NC1CCCC1)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2F)c1 ZINC000033034279 556716416 /nfs/dbraw/zinc/71/64/16/556716416.db2.gz JNHVWSQTENJCHO-UHFFFAOYSA-N -1 3 446.548 2.709 10 0 IFAEHM Cc1ccc(N(C(=O)C[C@H]2NC(=O)[N-]C2=O)C2(C(=O)NC3CCCC3)CCCCC2)cc1 ZINC000004101105 562941867 /nfs/dbraw/zinc/94/18/67/562941867.db2.gz NCVNWGFUZUXLCY-LJQANCHMSA-N -1 3 440.544 2.688 10 0 IFAEHM O=S(=O)([N-]C[C@H](c1cccnc1)N1CCN(c2ccccc2)CC1)c1cccs1 ZINC000058136060 563143508 /nfs/dbraw/zinc/14/35/08/563143508.db2.gz RQWZVLYMKHQCFD-HXUWFJFHSA-N -1 3 428.583 2.985 10 0 IFAEHM COC(=O)[C@]1(Cc2ccc(O)c(C[C@H]3OC3(C)C)c2)OC(=O)C([O-])=C1c1ccc(O)cc1 ZINC000031156495 291344256 /nfs/dbraw/zinc/34/42/56/291344256.db2.gz FWHAYHIGJSFGKO-HOYKHHGWSA-N -1 3 440.448 2.798 10 0 IFAEHM COc1ccc(Cn2nnc3c2nc([C@@H]2CCCN(C(=O)c4ccccc4)C2)[n-]c3=O)cc1 ZINC000012467634 524266045 /nfs/dbraw/zinc/26/60/45/524266045.db2.gz QETAKCIILWAFLQ-GOSISDBHSA-N -1 3 444.495 2.591 10 0 IFAEHM COc1ccc(NC(=O)CSc2nnc3[n-]c(=O)c(-c4ccc(OC)cc4)nn32)cc1 ZINC000022720546 524517513 /nfs/dbraw/zinc/51/75/13/524517513.db2.gz JKSDFIQORSAZIT-UHFFFAOYSA-N -1 3 438.469 2.640 10 0 IFAEHM C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N1CCCCCC1 ZINC000012565139 562982701 /nfs/dbraw/zinc/98/27/01/562982701.db2.gz JTZGXNIDEZMAMC-GFCCVEGCSA-N -1 3 437.345 2.606 10 0 IFAEHM