smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1sc(C(=O)[N-]c2nnc(SCC(=O)Nc3ccc(C)cc3C)s2)cc1[N+](=O)[O-] ZINC000482135089 1067802837 /nfs/dbraw/zinc/80/28/37/1067802837.db2.gz QMHUUIZINIWSEC-UHFFFAOYSA-N -1 1 463.566 4.416 20 5 JIBDMM Cc1c(Br)cc(S(=O)(=O)[N-][C@H](C2CCCCC2)C(F)(F)F)cc1[N+](=O)[O-] ZINC001475184854 1066235797 /nfs/dbraw/zinc/23/57/97/1066235797.db2.gz JOZDUMXVLNCBGM-CQSZACIVSA-N -1 1 459.284 4.455 20 5 JIBDMM Cc1ccccc1OCCC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC001317696712 1066633845 /nfs/dbraw/zinc/63/38/45/1066633845.db2.gz JSKDOQKFJDKHOT-UHFFFAOYSA-N -1 1 469.519 4.420 20 5 JIBDMM COc1ccc([N-]S(=O)(=O)c2cccc(-c3nnc(-c4cc([N+](=O)[O-])ccc4F)o3)c2)cc1 ZINC001350011703 1066905338 /nfs/dbraw/zinc/90/53/38/1066905338.db2.gz RLQFZAGDAREJKJ-UHFFFAOYSA-N -1 1 470.438 4.260 20 5 JIBDMM CNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)cc1 ZINC001317944778 1066802754 /nfs/dbraw/zinc/80/27/54/1066802754.db2.gz XBONZUHPEVWMDC-UHFFFAOYSA-N -1 1 478.889 4.482 20 5 JIBDMM CCOC(=O)C1=C(NC(=O)CCc2c(Cl)cccc2[N+](=O)[O-])[N-]c2ccccc2N=C1C ZINC001349920802 1066896387 /nfs/dbraw/zinc/89/63/87/1066896387.db2.gz CPWHGUGBCTZZBM-UHFFFAOYSA-N -1 1 456.886 4.290 20 5 JIBDMM COc1ccc(C([N-]S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])c2ccc(OC)cc2)cc1 ZINC001318125971 1066913119 /nfs/dbraw/zinc/91/31/19/1066913119.db2.gz MIQBWTBPHNOLEM-UHFFFAOYSA-N -1 1 462.911 4.333 20 5 JIBDMM O=C(Nc1ccc(CNc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])cc1)C1CC1 ZINC001317890229 1066760131 /nfs/dbraw/zinc/76/01/31/1066760131.db2.gz BJMKOYMJZRLVCJ-UHFFFAOYSA-N -1 1 466.519 4.356 20 5 JIBDMM Cc1c(Br)cc(S(=O)(=O)[N-][C@@H](C2CCCCC2)C(F)(F)F)cc1[N+](=O)[O-] ZINC001475184849 1066235763 /nfs/dbraw/zinc/23/57/63/1066235763.db2.gz JOZDUMXVLNCBGM-AWEZNQCLSA-N -1 1 459.284 4.455 20 5 JIBDMM Cc1ccc(F)cc1S(=O)(=O)[N-]c1cccc(C(=O)Nc2cc(-c3cccc([N+](=O)[O-])c3)[nH]n2)c1 ZINC000523162575 1068343433 /nfs/dbraw/zinc/34/34/33/1068343433.db2.gz HVXICBMIHBXQPT-UHFFFAOYSA-N -1 1 495.492 4.486 20 5 JIBDMM O=C(Nc1n[n-]c(C(F)(F)F)n1)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1 ZINC001338251871 1066540732 /nfs/dbraw/zinc/54/07/32/1066540732.db2.gz AOPXLXODTSKQGC-UHFFFAOYSA-N -1 1 474.443 4.443 20 5 JIBDMM CN(C)c1cc(F)c(C(=O)[N-]c2nnc(SCc3ccc(F)cc3)s2)cc1[N+](=O)[O-] ZINC001348034222 1066713942 /nfs/dbraw/zinc/71/39/42/1066713942.db2.gz AZOSQJMXKFRXAP-UHFFFAOYSA-N -1 1 451.480 4.335 20 5 JIBDMM O=C(Nc1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000499064003 1068215635 /nfs/dbraw/zinc/21/56/35/1068215635.db2.gz OFEQAKLGXPHZMP-UHFFFAOYSA-N -1 1 463.475 4.038 20 5 JIBDMM Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3cc(-c4cccc([N+](=O)[O-])c4)[nH]n3)c2)cc1 ZINC000523550626 1068345851 /nfs/dbraw/zinc/34/58/51/1068345851.db2.gz OLHJGZQPPPABRS-UHFFFAOYSA-N -1 1 477.502 4.346 20 5 JIBDMM O=C1Nc2ccccc2[C@@H]1C1CCN(c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])CC1 ZINC001338312007 1066546063 /nfs/dbraw/zinc/54/60/63/1066546063.db2.gz UDBWOHVFGJHUFA-DEOSSOPVSA-N -1 1 492.557 4.348 20 5 JIBDMM CNc1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1OC ZINC001321429199 1067127930 /nfs/dbraw/zinc/12/79/30/1067127930.db2.gz GZKCBSGHOVLPFU-UHFFFAOYSA-N -1 1 490.925 4.352 20 5 JIBDMM CCCCCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)[N-]C(=O)c1cccc([N+](=O)[O-])c1 ZINC001322081480 1067247891 /nfs/dbraw/zinc/24/78/91/1067247891.db2.gz YSCLUJRTXCSZMW-UHFFFAOYSA-N -1 1 488.953 4.197 20 5 JIBDMM CC(C)(C)[N-]S(=O)(=O)c1ccc(C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2)o1 ZINC001354502551 1069271981 /nfs/dbraw/zinc/27/19/81/1069271981.db2.gz NQYFABHHEPRQIG-UHFFFAOYSA-N -1 1 457.508 4.112 20 5 JIBDMM COc1cccc(N2CCC(Nc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3[N+](=O)[O-])CC2)c1 ZINC001318062844 1066879964 /nfs/dbraw/zinc/87/99/64/1066879964.db2.gz GYRZAXHNKXQJJJ-UHFFFAOYSA-N -1 1 482.562 4.485 20 5 JIBDMM O=C1Nc2ccccc2[C@H]1C1CCN(c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])CC1 ZINC001338312008 1066545940 /nfs/dbraw/zinc/54/59/40/1066545940.db2.gz UDBWOHVFGJHUFA-XMMPIXPASA-N -1 1 492.557 4.348 20 5 JIBDMM Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3cc(-c4cccc([N+](=O)[O-])c4)[nH]n3)c2)c1 ZINC000499080440 1068217524 /nfs/dbraw/zinc/21/75/24/1068217524.db2.gz XSZPNDALKPUMAH-UHFFFAOYSA-N -1 1 477.502 4.346 20 5 JIBDMM COCCNc1nnc(Sc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])s1 ZINC000484193157 1067804147 /nfs/dbraw/zinc/80/41/47/1067804147.db2.gz LIQXIWKZNFOXPL-UHFFFAOYSA-N -1 1 495.608 4.073 20 5 JIBDMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3cc(-c4cccc([N+](=O)[O-])c4)[nH]n3)c2)cc1F ZINC000499064733 1068215837 /nfs/dbraw/zinc/21/58/37/1068215837.db2.gz RLBPSZVBQZLTPU-UHFFFAOYSA-N -1 1 495.492 4.486 20 5 JIBDMM O=C(Nc1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1 ZINC000499077511 1068217852 /nfs/dbraw/zinc/21/78/52/1068217852.db2.gz OWFMKGPHUSMFJV-UHFFFAOYSA-N -1 1 481.465 4.177 20 5 JIBDMM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1C(=O)Nc1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1 ZINC000520830518 1068328139 /nfs/dbraw/zinc/32/81/39/1068328139.db2.gz KJBNIPUMBCIYTH-UHFFFAOYSA-N -1 1 495.492 4.486 20 5 JIBDMM COc1ccc(NC(=O)N(C)Cc2cccc([N-]S(=O)(=O)c3ccccc3)c2)c([N+](=O)[O-])c1 ZINC001344459248 1066629976 /nfs/dbraw/zinc/62/99/76/1066629976.db2.gz JXZRUNFLSGTPBB-UHFFFAOYSA-N -1 1 470.507 4.068 20 5 JIBDMM Cc1nc(CSCC(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cs1 ZINC001317730563 1066651604 /nfs/dbraw/zinc/65/16/04/1066651604.db2.gz MUMVBBRZZBZOPE-UHFFFAOYSA-N -1 1 492.604 4.341 20 5 JIBDMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3cc(-c4cccc([N+](=O)[O-])c4)[nH]n3)c2)cc1 ZINC000499073113 1068215892 /nfs/dbraw/zinc/21/58/92/1068215892.db2.gz HABURGDWJLZTQC-UHFFFAOYSA-N -1 1 493.501 4.047 20 5 JIBDMM Cc1nn(C)c(C(=O)[N-]c2nnc(SCc3c(Cl)cccc3Cl)s2)c1[N+](=O)[O-] ZINC000512097230 1068216182 /nfs/dbraw/zinc/21/61/82/1068216182.db2.gz CZXIAVRDSCKUHV-UHFFFAOYSA-N -1 1 459.340 4.340 20 5 JIBDMM CCn1c2ccccc2nc1CNc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1[N+](=O)[O-] ZINC001317713209 1066643395 /nfs/dbraw/zinc/64/33/95/1066643395.db2.gz YMTRSNFLFRMLOB-UHFFFAOYSA-N -1 1 451.508 4.377 20 5 JIBDMM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3ccccc3N3CCCC3=O)cc2)cc1[N+](=O)[O-] ZINC001317773906 1066680823 /nfs/dbraw/zinc/68/08/23/1066680823.db2.gz PHWHQGDJLJWDSJ-UHFFFAOYSA-N -1 1 494.529 4.083 20 5 JIBDMM Cc1ccn(-c2cccc(C(=O)Nc3ccc([N-]S(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)c2)n1 ZINC001322213192 1067262789 /nfs/dbraw/zinc/26/27/89/1067262789.db2.gz ISHAGBCMIXLKSZ-UHFFFAOYSA-N -1 1 491.529 4.450 20 5 JIBDMM O=C([N-]c1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1 ZINC000490382148 1067916446 /nfs/dbraw/zinc/91/64/46/1067916446.db2.gz YSIMUGDQIUWXJF-UHFFFAOYSA-N -1 1 476.453 4.081 20 5 JIBDMM CNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC001317846942 1066730050 /nfs/dbraw/zinc/73/00/50/1066730050.db2.gz HZLLOHLHGOWUMJ-UHFFFAOYSA-N -1 1 460.899 4.343 20 5 JIBDMM O=C([N-]c1n[nH]c(-c2ccccc2Br)n1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC001351002182 1067030016 /nfs/dbraw/zinc/03/00/16/1067030016.db2.gz GRFZMRNNBUKRIQ-UHFFFAOYSA-N -1 1 456.178 4.414 20 5 JIBDMM CS(=O)(=O)c1ccc(C(=O)[N-]c2cccc(Cl)c2SCC(F)F)c([N+](=O)[O-])c1 ZINC001353469625 1068169067 /nfs/dbraw/zinc/16/90/67/1068169067.db2.gz RLZDEXIGHCSXDL-UHFFFAOYSA-N -1 1 450.872 4.261 20 5 JIBDMM O=C(CSc1ncnc2scc(-c3ccc(F)cc3)c21)[N-]C(=O)c1cccc([N+](=O)[O-])c1 ZINC000849211538 1068970838 /nfs/dbraw/zinc/97/08/38/1068970838.db2.gz NDWULOOLVJOAPY-UHFFFAOYSA-N -1 1 468.491 4.454 20 5 JIBDMM CCOC(=O)C1=C(NC(=O)c2ccc([N+](=O)[O-])c(OC(C)C)c2)[N-]c2ccccc2N=C1C ZINC001348176348 1066725982 /nfs/dbraw/zinc/72/59/82/1066725982.db2.gz ZKYZOPFCWDGLJS-UHFFFAOYSA-N -1 1 452.467 4.105 20 5 JIBDMM O=C([N-]c1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1 ZINC000490378477 1067915852 /nfs/dbraw/zinc/91/58/52/1067915852.db2.gz STGPRMZVQXASNH-UHFFFAOYSA-N -1 1 476.453 4.081 20 5 JIBDMM O=C(Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)Nc1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1 ZINC000523154614 1068343120 /nfs/dbraw/zinc/34/31/20/1068343120.db2.gz UKGTVQVGUXSJRB-UHFFFAOYSA-N -1 1 495.492 4.106 20 5 JIBDMM