smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1NC(=O)CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000514295954 1066343652 /nfs/dbraw/zinc/34/36/52/1066343652.db2.gz HGTRFNJDNJAQPW-KDURUIRLSA-N -1 1 520.007 3.653 20 0 KHADMM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1NC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000514295955 1066343947 /nfs/dbraw/zinc/34/39/47/1066343947.db2.gz HGTRFNJDNJAQPW-OALUTQOASA-N -1 1 520.007 3.653 20 0 KHADMM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1NC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000514295956 1066344030 /nfs/dbraw/zinc/34/40/30/1066344030.db2.gz HGTRFNJDNJAQPW-RTBURBONSA-N -1 1 520.007 3.653 20 0 KHADMM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O ZINC000514298079 1066350986 /nfs/dbraw/zinc/35/09/86/1066350986.db2.gz XTFQFIWOPJQPQM-IZHWHUGBSA-N -1 1 535.022 3.589 20 0 KHADMM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O ZINC000514298080 1066350852 /nfs/dbraw/zinc/35/08/52/1066350852.db2.gz XTFQFIWOPJQPQM-MYYSRTQBSA-N -1 1 535.022 3.589 20 0 KHADMM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O ZINC000514298081 1066351010 /nfs/dbraw/zinc/35/10/10/1066351010.db2.gz XTFQFIWOPJQPQM-OWJWWREXSA-N -1 1 535.022 3.589 20 0 KHADMM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O ZINC000514298084 1066350926 /nfs/dbraw/zinc/35/09/26/1066350926.db2.gz XTFQFIWOPJQPQM-OYLFLEFRSA-N -1 1 535.022 3.589 20 0 KHADMM O=C(c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)c1)N1CCC(C(=O)N2CCCCC2)CC1 ZINC000514298130 1066349641 /nfs/dbraw/zinc/34/96/41/1066349641.db2.gz YPJMMBSCYYSUDZ-UHFFFAOYSA-N -1 1 527.643 3.513 20 0 KHADMM O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 ZINC000514298264 1066350438 /nfs/dbraw/zinc/35/04/38/1066350438.db2.gz YLLRIMXYCJBICJ-UHFFFAOYSA-N -1 1 539.985 3.608 20 0 KHADMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 ZINC000514301839 1066372049 /nfs/dbraw/zinc/37/20/49/1066372049.db2.gz DRMGQRXMPFVGEF-UHFFFAOYSA-N -1 1 502.040 3.929 20 0 KHADMM C[C@@H]1CN(Cc2csc(NC(=O)c3cccc([N-]S(=O)(=O)c4ccc5c(c4)OCCO5)c3)n2)C[C@H](C)O1 ZINC000514302496 1066367405 /nfs/dbraw/zinc/36/74/05/1066367405.db2.gz FVRAKAKSLFFZJQ-CALCHBBNSA-N -1 1 544.655 3.577 20 0 KHADMM C[C@@H]1CN(Cc2csc(NC(=O)c3cccc([N-]S(=O)(=O)c4ccc5c(c4)OCCO5)c3)n2)C[C@@H](C)O1 ZINC000514302498 1066367462 /nfs/dbraw/zinc/36/74/62/1066367462.db2.gz FVRAKAKSLFFZJQ-IAGOWNOFSA-N -1 1 544.655 3.577 20 0 KHADMM C[C@H]1CN(Cc2csc(NC(=O)c3cccc([N-]S(=O)(=O)c4ccc5c(c4)OCCO5)c3)n2)C[C@H](C)O1 ZINC000514302500 1066367640 /nfs/dbraw/zinc/36/76/40/1066367640.db2.gz FVRAKAKSLFFZJQ-IRXDYDNUSA-N -1 1 544.655 3.577 20 0 KHADMM O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000514381592 1066449275 /nfs/dbraw/zinc/44/92/75/1066449275.db2.gz KJVOXQJNWDPUQD-UHFFFAOYSA-N -1 1 539.654 3.920 20 0 KHADMM O=C(c1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1)N1CCC(C(=O)N2CCCC2)CC1 ZINC000514382138 1066447379 /nfs/dbraw/zinc/44/73/79/1066447379.db2.gz HNLPFRFUPGPCOZ-UHFFFAOYSA-N -1 1 520.449 3.725 20 0 KHADMM COC(=O)Cc1c(C(=O)OC)sc2[n-]c(CSc3nc4ccccc4c(=O)n3C3CCCC3)nc(=O)c12 ZINC000514383862 1066406533 /nfs/dbraw/zinc/40/65/33/1066406533.db2.gz MXBFXCSRTIVWSQ-UHFFFAOYSA-N -1 1 540.623 3.604 20 0 KHADMM COC(=O)Cc1c(C(=O)OC)sc2[n-]c(CSc3nc4ccccc4c(=O)n3C3CCCCC3)nc(=O)c12 ZINC000514383904 1066406859 /nfs/dbraw/zinc/40/68/59/1066406859.db2.gz NKSOQBPTYMJOMV-UHFFFAOYSA-N -1 1 554.650 3.994 20 0 KHADMM CCCCn1c(SCc2nc(=O)c3c(CC(=O)OC)c(C(=O)OC)sc3[n-]2)nnc1-c1ccc(OC)cc1 ZINC000514384215 1066405165 /nfs/dbraw/zinc/40/51/65/1066405165.db2.gz QWARSVROXSDEDW-UHFFFAOYSA-N -1 1 557.654 3.846 20 0 KHADMM COC(=O)Cc1c(C(=O)OC)sc2[n-]c(CSc3ncnc4sc5c(c43)CCCC5)nc(=O)c12 ZINC000514384221 1066405312 /nfs/dbraw/zinc/40/53/12/1066405312.db2.gz RBLGJDXMSUCQPM-UHFFFAOYSA-N -1 1 516.626 3.663 20 0 KHADMM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000514384337 1066404708 /nfs/dbraw/zinc/40/47/08/1066404708.db2.gz OLCAYKZUIWAORJ-UHFFFAOYSA-N -1 1 509.650 3.655 20 0 KHADMM COC(=O)Cc1c(C(=O)OC)sc2[n-]c(CSc3nnc(CN4CCCC4)n3-c3ccc(Cl)cc3)nc(=O)c12 ZINC000514384790 1066411745 /nfs/dbraw/zinc/41/17/45/1066411745.db2.gz XDVXCWFNVSQCML-UHFFFAOYSA-N -1 1 589.099 3.609 20 0 KHADMM COC(=O)Cc1c(C(=O)OC)sc2[n-]c(CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3C)nc(=O)c12 ZINC000514384838 1066412186 /nfs/dbraw/zinc/41/21/86/1066412186.db2.gz ZHJKKJNZRLDTBK-UHFFFAOYSA-N -1 1 541.655 3.872 20 0 KHADMM Cc1ccc(-c2nnc3n2CCCCC3)cc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000514387488 1066428854 /nfs/dbraw/zinc/42/88/54/1066428854.db2.gz IGNYACOOEVMPMB-UHFFFAOYSA-N -1 1 515.661 3.565 20 0 KHADMM CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc([O-])cc3)n2[C@@H](C)COC)c1 ZINC000514387991 1066425913 /nfs/dbraw/zinc/42/59/13/1066425913.db2.gz LCSYTUWIIZUWMN-KRWDZBQOSA-N -1 1 518.661 3.864 20 0 KHADMM CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc([O-])cc3)n2[C@H](C)COC)c1 ZINC000514387992 1066425937 /nfs/dbraw/zinc/42/59/37/1066425937.db2.gz LCSYTUWIIZUWMN-QGZVFWFLSA-N -1 1 518.661 3.864 20 0 KHADMM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1NC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O ZINC000514389912 1066437665 /nfs/dbraw/zinc/43/76/65/1066437665.db2.gz RCJBHRZIYMCEGL-UHFFFAOYSA-N -1 1 535.022 3.589 20 0 KHADMM O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-])C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 ZINC000514390183 1066435590 /nfs/dbraw/zinc/43/55/90/1066435590.db2.gz ALXYUBLBURKISA-UHFFFAOYSA-N -1 1 562.497 3.523 20 0 KHADMM CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCc2c(C)nc(SC)[n-]c2=O)cc1 ZINC000514391411 1066445026 /nfs/dbraw/zinc/44/50/26/1066445026.db2.gz JIJHJRWZHLTPNR-UHFFFAOYSA-N -1 1 588.708 3.996 20 0 KHADMM CCCn1c(CCC(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2[O-])nc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000514391705 1066464434 /nfs/dbraw/zinc/46/44/34/1066464434.db2.gz PLFGLCXEKZDKTE-UHFFFAOYSA-N -1 1 591.756 3.538 20 0 KHADMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N3CCC[C@H](c4nnc5n4CCCCC5)C3)c2)cc1 ZINC000514391792 1066464923 /nfs/dbraw/zinc/46/49/23/1066464923.db2.gz OPBPIHGKDNBPAS-FQEVSTJZSA-N -1 1 509.632 3.834 20 0 KHADMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N3CCC[C@@H](c4nnc5n4CCCCC5)C3)c2)cc1 ZINC000514391794 1066465040 /nfs/dbraw/zinc/46/50/40/1066465040.db2.gz OPBPIHGKDNBPAS-HXUWFJFHSA-N -1 1 509.632 3.834 20 0 KHADMM CC(=O)N1c2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)cc2C[C@@H]1C ZINC000514392538 1066468773 /nfs/dbraw/zinc/46/87/73/1066468773.db2.gz XPKHDGSKVQUVGZ-HNNXBMFYSA-N -1 1 512.053 3.613 20 0 KHADMM CC(=O)N1c2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)cc2C[C@H]1C ZINC000514392539 1066468732 /nfs/dbraw/zinc/46/87/32/1066468732.db2.gz XPKHDGSKVQUVGZ-OAHLLOKOSA-N -1 1 512.053 3.613 20 0 KHADMM CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 ZINC000514393118 1066466280 /nfs/dbraw/zinc/46/62/80/1066466280.db2.gz OCAKFFVIEIETNW-UHFFFAOYSA-N -1 1 527.565 3.932 20 0 KHADMM O=C(c1cccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)N1CCC[C@H](C(=O)N2CCOCC2)C1 ZINC000514393550 1066471934 /nfs/dbraw/zinc/47/19/34/1066471934.db2.gz FBVGQSOIPNJFBL-KRWDZBQOSA-N -1 1 526.442 3.505 20 0 KHADMM O=C(c1cccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)N1CCC[C@@H](C(=O)N2CCOCC2)C1 ZINC000514393551 1066471820 /nfs/dbraw/zinc/47/18/20/1066471820.db2.gz FBVGQSOIPNJFBL-QGZVFWFLSA-N -1 1 526.442 3.505 20 0 KHADMM COc1cc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)N[C@H](C)CCCC(C)C)cc2)ccc1NC(C)=O ZINC000514394992 1066474761 /nfs/dbraw/zinc/47/47/61/1066474761.db2.gz ZSMWTBIORLEGQU-GOSISDBHSA-N -1 1 532.663 3.515 20 0 KHADMM COc1cc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)N[C@@H](C)CCCC(C)C)cc2)ccc1NC(C)=O ZINC000514394993 1066474942 /nfs/dbraw/zinc/47/49/42/1066474942.db2.gz ZSMWTBIORLEGQU-SFHVURJKSA-N -1 1 532.663 3.515 20 0 KHADMM CCOc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N(C)CC(=O)N(CC)CC)c2)cc1Br ZINC000514400976 1066451048 /nfs/dbraw/zinc/45/10/48/1066451048.db2.gz HLXSQZCTJNZNRQ-UHFFFAOYSA-N -1 1 526.453 3.589 20 0 KHADMM CCCS(=O)(=O)NC1CCN(C(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2[O-])CC1 ZINC000514401854 1066454270 /nfs/dbraw/zinc/45/42/70/1066454270.db2.gz GXSZCLPPCKUDJD-UHFFFAOYSA-N -1 1 514.431 3.885 20 0 KHADMM O=C(Nc1ccc(C(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)c([O-])c1)c1ccc(Cl)c(Cl)c1 ZINC000514402644 1066460059 /nfs/dbraw/zinc/46/00/59/1066460059.db2.gz QKIRZIXLWROLDB-INIZCTEOSA-N -1 1 506.386 3.662 20 0 KHADMM O=C(Nc1ccc(C(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)c([O-])c1)c1ccc(Cl)c(Cl)c1 ZINC000514402645 1066460151 /nfs/dbraw/zinc/46/01/51/1066460151.db2.gz QKIRZIXLWROLDB-MRXNPFEDSA-N -1 1 506.386 3.662 20 0 KHADMM O=C(CN1CCN(C(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2[O-])CC1)N1CCCCC1 ZINC000514402817 1066458734 /nfs/dbraw/zinc/45/87/34/1066458734.db2.gz RLRWBKOEQZSJTI-UHFFFAOYSA-N -1 1 519.429 3.722 20 0 KHADMM COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1NC(=O)CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000514405375 1066464419 /nfs/dbraw/zinc/46/44/19/1066464419.db2.gz UPSDYTNQEHQPML-KDURUIRLSA-N -1 1 564.458 3.762 20 0 KHADMM COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1NC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000514405376 1066464391 /nfs/dbraw/zinc/46/43/91/1066464391.db2.gz UPSDYTNQEHQPML-OALUTQOASA-N -1 1 564.458 3.762 20 0 KHADMM COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1NC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000514405377 1066464292 /nfs/dbraw/zinc/46/42/92/1066464292.db2.gz UPSDYTNQEHQPML-RTBURBONSA-N -1 1 564.458 3.762 20 0 KHADMM