smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(CCSc2ccc(Cl)c(Cl)c2)c[nH+]1 ZINC000000033218 169510611 /nfs/dbraw/zinc/51/06/11/169510611.db2.gz PPXRWUYGZGTKCQ-UHFFFAOYSA-N 1 2 298.238 5.032 50 0 CKAALO CCOc1ccccc1Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000000085400 567904952 /nfs/dbraw/zinc/90/49/52/567904952.db2.gz ISXPELHAGSCOTH-UHFFFAOYSA-N 1 2 298.773 5.031 50 0 CKAALO CCOc1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000000104171 567818482 /nfs/dbraw/zinc/81/84/82/567818482.db2.gz RDBXCICTXSDJIF-UHFFFAOYSA-N 1 2 298.773 5.031 50 0 CKAALO Cc1cc(Oc2cc(C)c(Cl)c(C)c2)c2ccccc2[nH+]1 ZINC000000167606 567821157 /nfs/dbraw/zinc/82/11/57/567821157.db2.gz GEQSADUZUAIRTJ-UHFFFAOYSA-N 1 2 297.785 5.606 50 0 CKAALO Cc1cc(Oc2ccc(Cl)c(C)c2)c2ccccc2[nH+]1 ZINC000000167631 567821105 /nfs/dbraw/zinc/82/11/05/567821105.db2.gz RZEDKPHPSXMOMY-UHFFFAOYSA-N 1 2 283.758 5.297 50 0 CKAALO Cc1cc(Oc2ccc(Cl)cc2C)c2ccccc2[nH+]1 ZINC000000167651 567820985 /nfs/dbraw/zinc/82/09/85/567820985.db2.gz IFABZBVOMHYQCI-UHFFFAOYSA-N 1 2 283.758 5.297 50 0 CKAALO Clc1ccc2c(Nc3ccccc3Cl)cc[nH+]c2c1 ZINC000000171623 567821275 /nfs/dbraw/zinc/82/12/75/567821275.db2.gz NDIPGEVNQNJZKH-UHFFFAOYSA-N 1 2 289.165 5.285 50 0 CKAALO Cc1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1F ZINC000000171627 567821444 /nfs/dbraw/zinc/82/14/44/567821444.db2.gz VSMYSOUPRUUSEK-UHFFFAOYSA-N 1 2 286.737 5.079 50 0 CKAALO Cc1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)c(C)c1 ZINC000000171629 567821504 /nfs/dbraw/zinc/82/15/04/567821504.db2.gz VVRLHNDJGCVVOH-UHFFFAOYSA-N 1 2 282.774 5.249 50 0 CKAALO Cc1ccc2[nH+]c(Nc3ccc(C)c(Cl)c3)cc(C)c2c1 ZINC000000178553 567821803 /nfs/dbraw/zinc/82/18/03/567821803.db2.gz CEGFBWWWEPJMLJ-UHFFFAOYSA-N 1 2 296.801 5.557 50 0 CKAALO c1ccc2c(c1)NC1(CCCCC1)[C@H]1CCCCC1=[NH+]2 ZINC000000183707 567821640 /nfs/dbraw/zinc/82/16/40/567821640.db2.gz ZCIXBADAXFZHGV-AWEZNQCLSA-N 1 2 268.404 5.078 50 0 CKAALO c1ccc2c(c1)NC1(CCCCC1)[C@@H]1CCCCC1=[NH+]2 ZINC000000183709 567821612 /nfs/dbraw/zinc/82/16/12/567821612.db2.gz ZCIXBADAXFZHGV-CQSZACIVSA-N 1 2 268.404 5.078 50 0 CKAALO Cc1ccc(Nc2cc(C)c3ccccc3[nH+]2)cc1Cl ZINC000000194746 169570830 /nfs/dbraw/zinc/57/08/30/169570830.db2.gz KOJXVDYSTVJKOP-UHFFFAOYSA-N 1 2 282.774 5.249 50 0 CKAALO Cc1ccc(Nc2[nH+]c3cc(C)ccc3cc2C)c(C)c1 ZINC000000227797 567822346 /nfs/dbraw/zinc/82/23/46/567822346.db2.gz DNANJWCNUKBEOG-UHFFFAOYSA-N 1 2 276.383 5.212 50 0 CKAALO Cc1ccc2cc(C)c(Nc3ccc(Cl)cc3)[nH+]c2c1 ZINC000000231822 567822416 /nfs/dbraw/zinc/82/24/16/567822416.db2.gz QWWZMEVMLJBGJR-UHFFFAOYSA-N 1 2 282.774 5.249 50 0 CKAALO Cc1ccc(CCSc2cc(Cl)ccc2Cl)c[nH+]1 ZINC000000284472 567926046 /nfs/dbraw/zinc/92/60/46/567926046.db2.gz ZIZCGEVUJWSAOR-UHFFFAOYSA-N 1 2 298.238 5.032 50 0 CKAALO CC(C)c1ccc(C[C@@H](C)c2[nH]c3ccccc3[nH+]2)cc1 ZINC000000349341 567826324 /nfs/dbraw/zinc/82/63/24/567826324.db2.gz NIKWHQDWIZVSHF-CQSZACIVSA-N 1 2 278.399 5.033 50 0 CKAALO CC(C)c1ccc(C[C@H](C)c2[nH]c3ccccc3[nH+]2)cc1 ZINC000000349348 567826413 /nfs/dbraw/zinc/82/64/13/567826413.db2.gz NIKWHQDWIZVSHF-AWEZNQCLSA-N 1 2 278.399 5.033 50 0 CKAALO c1ccc2c(c1)cccc2Nc1[nH+]ccc2ccccc21 ZINC000000390462 567828709 /nfs/dbraw/zinc/82/87/09/567828709.db2.gz SOSNWUXFTFJKDI-UHFFFAOYSA-N 1 2 270.335 5.132 50 0 CKAALO CC(C)(C)Nc1cc(-c2cccs2)[nH+]c2ccccc12 ZINC000000407602 567829521 /nfs/dbraw/zinc/82/95/21/567829521.db2.gz SGIIDPGYZKLBTK-UHFFFAOYSA-N 1 2 282.412 5.174 50 0 CKAALO Cc1ccc(Nc2c(Cl)c(C)[nH+]c(C)c2Cl)cc1 ZINC000000408074 567829748 /nfs/dbraw/zinc/82/97/48/567829748.db2.gz JTIITMNQKTVGKL-UHFFFAOYSA-N 1 2 281.186 5.057 50 0 CKAALO Cc1ccc(CCSc2ccc(Cl)c(Cl)c2)[nH+]c1 ZINC000000502657 567940829 /nfs/dbraw/zinc/94/08/29/567940829.db2.gz ZHEOYEIXWZREMV-UHFFFAOYSA-N 1 2 298.238 5.032 50 0 CKAALO CC(C)c1[nH+]c2ccccc2n1CCC1CCCCC1 ZINC000000552928 567943083 /nfs/dbraw/zinc/94/30/83/567943083.db2.gz ILPCNBUFBFIQIH-UHFFFAOYSA-N 1 2 270.420 5.130 50 0 CKAALO Clc1cccc(Nc2cc[nH+]c3cc(Cl)ccc23)c1 ZINC000000984081 567835476 /nfs/dbraw/zinc/83/54/76/567835476.db2.gz BJYKYCBKZVSQIU-UHFFFAOYSA-N 1 2 289.165 5.285 50 0 CKAALO Clc1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000000984082 567835446 /nfs/dbraw/zinc/83/54/46/567835446.db2.gz INDMTPBIQLWRLM-UHFFFAOYSA-N 1 2 289.165 5.285 50 0 CKAALO Cc1cc(Nc2cccc3ccccc32)[nH+]c2ccccc12 ZINC000001001192 169684958 /nfs/dbraw/zinc/68/49/58/169684958.db2.gz NCCHTYZDUAAGBX-UHFFFAOYSA-N 1 2 284.362 5.440 50 0 CKAALO CC(C)/C=C1\CCCc2c3c(c(C(C)C)[nH+]c21)CCCC3 ZINC000002139214 567055858 /nfs/dbraw/zinc/05/58/58/567055858.db2.gz KOHIQIGZLWVOFN-NTCAYCPXSA-N 1 2 283.459 5.460 50 0 CKAALO Cc1ccccc1Nc1c(Cl)c(C)[nH+]c(C)c1Cl ZINC000002529554 567847874 /nfs/dbraw/zinc/84/78/74/567847874.db2.gz XZJRXSBGOXKIDK-UHFFFAOYSA-N 1 2 281.186 5.057 50 0 CKAALO CCCCC[PH+](CCCCC)c1ccccc1 ZINC000002560600 567848191 /nfs/dbraw/zinc/84/81/91/567848191.db2.gz QDZAKCWPRPKCBW-UHFFFAOYSA-N 1 2 250.366 5.174 50 0 CKAALO CCCCCC[NH+](CCCCCC)c1ccccc1 ZINC000002581150 567848725 /nfs/dbraw/zinc/84/87/25/567848725.db2.gz DGYRVXQIGUEFFK-UHFFFAOYSA-N 1 2 261.453 5.654 50 0 CKAALO CCCCCc1[nH+]c2ccccc2n1Cc1ccccc1C ZINC000002666076 567860167 /nfs/dbraw/zinc/86/01/67/567860167.db2.gz QRVVKXHNPBGIBG-UHFFFAOYSA-N 1 2 292.426 5.126 50 0 CKAALO Cc1ccc2cc(C)c(Nc3ccc(C)c(Cl)c3)[nH+]c2c1 ZINC000003217538 566847428 /nfs/dbraw/zinc/84/74/28/566847428.db2.gz VKGAJAIBLRRTOZ-UHFFFAOYSA-N 1 2 296.801 5.557 50 0 CKAALO Cc1ccc(Nc2c(-c3ccccc3)[nH+]c3ccccn32)cc1 ZINC000003911592 570329009 /nfs/dbraw/zinc/32/90/09/570329009.db2.gz UJVGPRGXXHCCCR-UHFFFAOYSA-N 1 2 299.377 5.053 50 0 CKAALO CCCCc1ccc(Nc2[nH+]ccc3ccccc32)cc1 ZINC000003953789 567854645 /nfs/dbraw/zinc/85/46/45/567854645.db2.gz NAESILSZBYVTSN-UHFFFAOYSA-N 1 2 276.383 5.321 50 0 CKAALO CCC(CC)Nc1cc(-c2cccs2)[nH+]c2ccccc12 ZINC000004542566 566910102 /nfs/dbraw/zinc/91/01/02/566910102.db2.gz KJTVELBQRRMOCD-UHFFFAOYSA-N 1 2 296.439 5.564 50 0 CKAALO Cc1ccccc1Nc1c(-c2ccccc2)[nH+]c2ccccn21 ZINC000004733714 170007475 /nfs/dbraw/zinc/00/74/75/170007475.db2.gz XQINLRKAHZXQKI-UHFFFAOYSA-N 1 2 299.377 5.053 50 0 CKAALO CC1(C)CC(/C=C/c2ccccc2)=[NH+]c2ccccc2N1 ZINC000004810322 170021454 /nfs/dbraw/zinc/02/14/54/170021454.db2.gz LPYBZGHTHOZEDU-OUKQBFOZSA-N 1 2 276.383 5.067 50 0 CKAALO Cc1ccc(CCSc2c(Cl)cccc2Cl)c[nH+]1 ZINC000005006737 170054032 /nfs/dbraw/zinc/05/40/32/170054032.db2.gz FDTYMQRJCAXPNX-UHFFFAOYSA-N 1 2 298.238 5.032 50 0 CKAALO Cc1ccc(Cl)cc1Nc1cc(C)c2ccccc2[nH+]1 ZINC000005394435 170094473 /nfs/dbraw/zinc/09/44/73/170094473.db2.gz GLSJBUNTWQLQBD-UHFFFAOYSA-N 1 2 282.774 5.249 50 0 CKAALO C[C@@H](c1ccccc1)n1c2ccccc2[nH+]c1CC(C)(C)C ZINC000005545649 170111632 /nfs/dbraw/zinc/11/16/32/170111632.db2.gz LJIGQJVJLGLWPJ-HNNXBMFYSA-N 1 2 292.426 5.234 50 0 CKAALO C[C@H](c1ccccc1)n1c2ccccc2[nH+]c1CC(C)(C)C ZINC000005545651 170111698 /nfs/dbraw/zinc/11/16/98/170111698.db2.gz LJIGQJVJLGLWPJ-OAHLLOKOSA-N 1 2 292.426 5.234 50 0 CKAALO CCCCc1[nH+]c2ccccc2n1Cc1cc(C)ccc1C ZINC000005545681 170111651 /nfs/dbraw/zinc/11/16/51/170111651.db2.gz FQOCKPLVJGQYFT-UHFFFAOYSA-N 1 2 292.426 5.044 50 0 CKAALO CC(C)Cc1[nH+]c2ccccc2n1CCC1CCCCC1 ZINC000006306548 170189927 /nfs/dbraw/zinc/18/99/27/170189927.db2.gz AIXBTYMSWUQFCQ-UHFFFAOYSA-N 1 2 284.447 5.205 50 0 CKAALO CCCCCc1[nH+]c2ccccc2n1CCC1CCCCC1 ZINC000006310287 170190279 /nfs/dbraw/zinc/19/02/79/170190279.db2.gz WETKJHRDSPSTLJ-UHFFFAOYSA-N 1 2 298.474 5.739 50 0 CKAALO Cc1ccc2[nH]c([C@@H](C)c3ccc(CC(C)C)cc3)[nH+]c2c1 ZINC000006752633 170240858 /nfs/dbraw/zinc/24/08/58/170240858.db2.gz MQINCEOZWDYTKQ-HNNXBMFYSA-N 1 2 292.426 5.222 50 0 CKAALO Cc1ccc2[nH]c([C@H](C)c3ccc(CC(C)C)cc3)[nH+]c2c1 ZINC000006752634 170240817 /nfs/dbraw/zinc/24/08/17/170240817.db2.gz MQINCEOZWDYTKQ-OAHLLOKOSA-N 1 2 292.426 5.222 50 0 CKAALO c1ccc(-c2cc(NC3CCCC3)[nH+]c3ccccc32)cc1 ZINC000007654766 170296118 /nfs/dbraw/zinc/29/61/18/170296118.db2.gz HVDAGUJTHLBHDJ-UHFFFAOYSA-N 1 2 288.394 5.256 50 0 CKAALO CC(C)/C=C1/CCCc2c3c(c(C(C)C)[nH+]c21)CCCC3 ZINC000008643422 527383376 /nfs/dbraw/zinc/38/33/76/527383376.db2.gz KOHIQIGZLWVOFN-QINSGFPZSA-N 1 2 283.459 5.460 50 0 CKAALO CCCCC1CCC(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000012971014 566930097 /nfs/dbraw/zinc/93/00/97/566930097.db2.gz WYKWPBSQOOZOLI-UHFFFAOYSA-N 1 2 256.393 5.027 50 0 CKAALO Cc1ccc2cc(C)c(Nc3cccc(C)c3C)[nH+]c2c1 ZINC000013052334 567116455 /nfs/dbraw/zinc/11/64/55/567116455.db2.gz OJXNNROETZUWKT-UHFFFAOYSA-N 1 2 276.383 5.212 50 0 CKAALO CCCCc1[nH+]c2ccccc2n1Cc1cccc(Cl)c1 ZINC000013063047 567864715 /nfs/dbraw/zinc/86/47/15/567864715.db2.gz HUCLUGCEEDJNBS-UHFFFAOYSA-N 1 2 298.817 5.081 50 0 CKAALO CCCCc1[nH+]c2ccccc2n1Cc1ccccc1Cl ZINC000013063048 567864618 /nfs/dbraw/zinc/86/46/18/567864618.db2.gz WCTCWQNRKCKIMH-UHFFFAOYSA-N 1 2 298.817 5.081 50 0 CKAALO CCCCc1[nH+]c2ccccc2n1Cc1ccc(Cl)cc1 ZINC000013063049 567864605 /nfs/dbraw/zinc/86/46/05/567864605.db2.gz NTHFSCBWVYULBP-UHFFFAOYSA-N 1 2 298.817 5.081 50 0 CKAALO CCCCCc1[nH+]c2ccccc2n1Cc1ccc(C)cc1 ZINC000013063050 567864615 /nfs/dbraw/zinc/86/46/15/567864615.db2.gz DVMUXYYARSIRRD-UHFFFAOYSA-N 1 2 292.426 5.126 50 0 CKAALO CCCCCc1[nH+]c2ccccc2n1Cc1cccc(C)c1 ZINC000013659347 567866644 /nfs/dbraw/zinc/86/66/44/567866644.db2.gz IERZZHRBPSCJRH-UHFFFAOYSA-N 1 2 292.426 5.126 50 0 CKAALO Clc1ccc(Nc2cc[nH+]c3ccc(Cl)cc23)cc1 ZINC000015108039 567870245 /nfs/dbraw/zinc/87/02/45/567870245.db2.gz YNWKTJQDZVQRCI-UHFFFAOYSA-N 1 2 289.165 5.285 50 0 CKAALO Cc1cc(NC2CCC(C)CC2)[nH+]c2cc(Cl)ccc12 ZINC000016667605 567873395 /nfs/dbraw/zinc/87/33/95/567873395.db2.gz KQYNWNQTRWUZRA-UHFFFAOYSA-N 1 2 288.822 5.187 50 0 CKAALO CCCCCCn1c2ccccc2[nH+]c1CC(C)(C)C ZINC000016740577 570367454 /nfs/dbraw/zinc/36/74/54/570367454.db2.gz NVDXPPRDOBPORQ-UHFFFAOYSA-N 1 2 272.436 5.205 50 0 CKAALO CC(C)CCOc1ccc([NH2+]CCCc2ccccc2)cc1 ZINC000019738199 567878768 /nfs/dbraw/zinc/87/87/68/567878768.db2.gz CMRBJMLKYUXITJ-UHFFFAOYSA-N 1 2 297.442 5.156 50 0 CKAALO CCCC[NH2+]c1ccc(OCCC2CCCCC2)cc1 ZINC000019738562 567878822 /nfs/dbraw/zinc/87/88/22/567878822.db2.gz ZUKJWFCXUUWBRJ-UHFFFAOYSA-N 1 2 275.436 5.248 50 0 CKAALO CC(C)(C)C[NH2+]c1ccc(OCCC2CCCCC2)cc1 ZINC000019738565 567878671 /nfs/dbraw/zinc/87/86/71/567878671.db2.gz FOTYCYDONCOHDO-UHFFFAOYSA-N 1 2 289.463 5.494 50 0 CKAALO Cc1cc(NCC2CCCCC2)[nH+]c2cc(Cl)ccc12 ZINC000023634472 567888706 /nfs/dbraw/zinc/88/87/06/567888706.db2.gz BBNDNEGMSDRILQ-UHFFFAOYSA-N 1 2 288.822 5.189 50 0 CKAALO Cc1cc(N[C@H]2CCCC[C@H]2C)[nH+]c2cc(Cl)ccc12 ZINC000023634595 567881968 /nfs/dbraw/zinc/88/19/68/567881968.db2.gz BPIWODJPVVAGSX-ABAIWWIYSA-N 1 2 288.822 5.187 50 0 CKAALO Cc1cc(N[C@H]2CCCC[C@@H]2C)[nH+]c2cc(Cl)ccc12 ZINC000023634596 567882111 /nfs/dbraw/zinc/88/21/11/567882111.db2.gz BPIWODJPVVAGSX-NHYWBVRUSA-N 1 2 288.822 5.187 50 0 CKAALO Cc1cc(N[C@@H]2CCCC[C@H]2C)[nH+]c2cc(Cl)ccc12 ZINC000023634598 567881997 /nfs/dbraw/zinc/88/19/97/567881997.db2.gz BPIWODJPVVAGSX-IAQYHMDHSA-N 1 2 288.822 5.187 50 0 CKAALO Cc1cc(N[C@@H]2CCCC[C@@H]2C)[nH+]c2cc(Cl)ccc12 ZINC000023634599 567882123 /nfs/dbraw/zinc/88/21/23/567882123.db2.gz BPIWODJPVVAGSX-XHDPSFHLSA-N 1 2 288.822 5.187 50 0 CKAALO Clc1cccc(Nc2cc[nH+]c3ccc(Cl)cc23)c1 ZINC000032605095 567863659 /nfs/dbraw/zinc/86/36/59/567863659.db2.gz MGUNEPPDJIJOGM-UHFFFAOYSA-N 1 2 289.165 5.285 50 0 CKAALO Clc1ccc2[nH+]ccc(Nc3ccccc3Cl)c2c1 ZINC000032605104 567886378 /nfs/dbraw/zinc/88/63/78/567886378.db2.gz HUXFFZQTLCAVPH-UHFFFAOYSA-N 1 2 289.165 5.285 50 0 CKAALO Cc1c(C(C)C)[nH+]c(-c2ccccc2)n1-c1ccc(F)cc1 ZINC000034201791 567089094 /nfs/dbraw/zinc/08/90/94/567089094.db2.gz BXKOFCIKIPOZOX-UHFFFAOYSA-N 1 2 294.373 5.110 50 0 CKAALO Cc1cc(NC2CCCCCC2)[nH+]c2cc(Cl)ccc12 ZINC000036084534 570233276 /nfs/dbraw/zinc/23/32/76/570233276.db2.gz PNCNJJDKEMRJJY-UHFFFAOYSA-N 1 2 288.822 5.331 50 0 CKAALO CC(C)(C)[PH+](c1ccc(C(F)(F)F)cc1)C(C)(C)C ZINC000071769618 567901612 /nfs/dbraw/zinc/90/16/12/567901612.db2.gz ILWCCADVRXVLTN-UHFFFAOYSA-N 1 2 290.309 5.410 50 0 CKAALO CC(C)c1cccc(C(C)C)c1Oc1cc[nH+]cc1 ZINC000071771413 176262468 /nfs/dbraw/zinc/26/24/68/176262468.db2.gz FXLOATZBDRQUJE-UHFFFAOYSA-N 1 2 255.361 5.121 50 0 CKAALO Cc1cc(-c2ccc(-c3cc(C)[nH+]c(C)c3)cc2)cc(C)n1 ZINC000075251049 566938264 /nfs/dbraw/zinc/93/82/64/566938264.db2.gz FLMQKAGQIXYIQI-UHFFFAOYSA-N 1 2 288.394 5.044 50 0 CKAALO CC(C)(C)/C(=C/n1cc[nH+]c1)c1ccc(C(C)(C)C)cc1 ZINC000075261105 566938398 /nfs/dbraw/zinc/93/83/98/566938398.db2.gz AEPWYVJSTPUACJ-GHRIWEEISA-N 1 2 282.431 5.225 50 0 CKAALO CC(C)(C)/C(=C/n1cc[nH+]c1)c1cc(Cl)ccc1Cl ZINC000075261110 566937372 /nfs/dbraw/zinc/93/73/72/566937372.db2.gz RQZTYABJAYRBGS-UKTHLTGXSA-N 1 2 295.213 5.234 50 0 CKAALO CC1=C(C)[C@H](C)[C@]2(C)N(c3ccccc3)[NH+]=N[C@@]2(C)[C@@H]1C ZINC000101043332 566919128 /nfs/dbraw/zinc/91/91/28/566919128.db2.gz ZUTROBHNHWKSIN-FZCLSBEQSA-N 1 2 283.419 5.013 50 0 CKAALO Cc1ccc2[nH]c(C(c3ccccc3)c3ccccc3)[nH+]c2c1 ZINC000226236474 567939760 /nfs/dbraw/zinc/93/97/60/567939760.db2.gz IAUJRBJTEIEKGY-UHFFFAOYSA-N 1 2 298.389 5.052 50 0 CKAALO