smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCC[C@@H](C)Nc1c(C)c[nH+]c2cc(OC)ccc21 ZINC000008581092 563632988 /nfs/dbraw/zinc/63/29/88/563632988.db2.gz KCQTYUFADUWGIA-MRXNPFEDSA-N 2 0 329.488 4.474 40 0 EIABRP C[N@H+](Cc1ccco1)[C@@H]1CCC12CC[NH+](Cc1ccsc1)CC2 ZINC000096051550 563978650 /nfs/dbraw/zinc/97/86/50/563978650.db2.gz IJCPROVHLAQASS-GOSISDBHSA-N 2 0 330.497 4.218 40 0 EIABRP C/C1=N\CCSCc2ccccc2CSCC[NH2+]C(C)(C)C1 ZINC000095101065 563976653 /nfs/dbraw/zinc/97/66/53/563976653.db2.gz CTYXFIPCLTVCHO-XDJHFCHBSA-N 2 0 336.570 4.386 40 0 EIABRP CC[NH+](CC)CCN(CC[NH+](CC)CC)c1ccc2ccccc2c1 ZINC000001871859 201522123 /nfs/dbraw/zinc/52/21/23/201522123.db2.gz LTRDRLSYYBEGLP-UHFFFAOYSA-N 2 0 341.543 4.330 40 0 EIABRP C[NH+]1CCN(c2c3c([nH+]c4ccccc42)[C@]2(C)CC[C@H]3C2(C)C)CC1 ZINC000000214969 563261840 /nfs/dbraw/zinc/26/18/40/563261840.db2.gz GRIFRVOZXAODGO-ZHRRBRCNSA-N 2 0 335.495 4.162 40 0 EIABRP CC[NH+](CC)CCC[C@@H](C)[NH2+]CCCNc1cccc2cccnc21 ZINC000001683240 563403147 /nfs/dbraw/zinc/40/31/47/563403147.db2.gz FXVJBPPGUAHBBY-GOSISDBHSA-N 2 0 342.531 4.137 40 0 EIABRP c1coc(C[NH+]2CCC3(CC2)CC[NH+](Cc2cccs2)CC3)c1 ZINC000096047183 563978178 /nfs/dbraw/zinc/97/81/78/563978178.db2.gz IOBOGNWYEZDDHO-UHFFFAOYSA-N 2 0 330.497 4.219 40 0 EIABRP CC[NH+](CC)CCC[NH2+][C@@H](Cc1ccccc1)c1ccc(OC)cc1 ZINC000001665699 563400669 /nfs/dbraw/zinc/40/06/69/563400669.db2.gz UGSIHPYVIZOQIU-QFIPXVFZSA-N 2 0 340.511 4.301 40 0 EIABRP Cc1ccc(C[NH+]2CCC3(CC2)CC[NH+](Cc2ccccn2)CC3)cc1 ZINC000096047263 563978194 /nfs/dbraw/zinc/97/81/94/563978194.db2.gz KJQNPEOWYIZHFD-UHFFFAOYSA-N 2 0 349.522 4.268 40 0 EIABRP CC(C)[N@H+](C)[C@H]1c2ccccc2[C@@H]2C[NH+](Cc3cccs3)C[C@@H]21 ZINC000096058317 563978828 /nfs/dbraw/zinc/97/88/28/563978828.db2.gz NOTPFGBRLGQGJA-UFYCRDLUSA-N 2 0 326.509 4.359 40 0 EIABRP Fc1cccc(C[NH+]2CCC3(CC[NH+](Cc4ccoc4)CC3)CC2)c1 ZINC000096047229 563978156 /nfs/dbraw/zinc/97/81/56/563978156.db2.gz MFKZKBQTDWMKQM-UHFFFAOYSA-N 2 0 342.458 4.297 40 0 EIABRP c1csc(C[NH+]2CCC3(CC2)CC[NH+](Cc2cccnc2)CC3)c1 ZINC000096047193 563978192 /nfs/dbraw/zinc/97/81/92/563978192.db2.gz RPUADZYWQOMXDK-UHFFFAOYSA-N 2 0 341.524 4.021 40 0 EIABRP CC[NH+](CC)CCC[C@H](C)[NH2+]Cc1ccnc2cc(Cl)ccc12 ZINC000001640914 209772019 /nfs/dbraw/zinc/77/20/19/209772019.db2.gz VGZGEWKXGPHIMF-HNNXBMFYSA-N 2 0 333.907 4.488 40 0 EIABRP CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccc(N(C)C)cc12 ZINC000001706377 209784958 /nfs/dbraw/zinc/78/49/58/209784958.db2.gz CEDFPKBDFUAJEI-MRXNPFEDSA-N 2 0 328.504 4.223 40 0 EIABRP CC[NH+](CC)CCC[C@H](C)[NH2+]CCCNc1cccc2cccnc21 ZINC000008581450 563632932 /nfs/dbraw/zinc/63/29/32/563632932.db2.gz FXVJBPPGUAHBBY-SFHVURJKSA-N 2 0 342.531 4.137 40 0 EIABRP Cc1ccc(C[NH+]2CCC3(CC[NH+](Cc4ccco4)CC3)CC2)cc1 ZINC000096047253 563978198 /nfs/dbraw/zinc/97/81/98/563978198.db2.gz RKQIGSYCHSBAGO-UHFFFAOYSA-N 2 0 338.495 4.466 40 0 EIABRP CC[NH2+][C@H]1C[C@@H](c2ccccc2)OC2(CC[NH+](C3CCCC3)CC2)C1 ZINC000019712780 564128107 /nfs/dbraw/zinc/12/81/07/564128107.db2.gz UEFJTRIYPKOSIE-FPOVZHCZSA-N 2 0 342.527 4.293 40 0 EIABRP Cc1ccc(C[NH+]2CCC3(CC[NH+](Cc4ccoc4)CC3)CC2)cc1 ZINC000096047255 563978154 /nfs/dbraw/zinc/97/81/54/563978154.db2.gz AVGBSWRZSVQKEM-UHFFFAOYSA-N 2 0 338.495 4.466 40 0 EIABRP C[N@H+](Cc1ccco1)[C@H]1CCC12CC[NH+](Cc1ccc(F)cc1)CC2 ZINC000096051563 563978604 /nfs/dbraw/zinc/97/86/04/563978604.db2.gz CGBXQOQMSCQQNC-FQEVSTJZSA-N 2 0 342.458 4.295 40 0 EIABRP CCCCN(CCCC)C(=[NH2+])NC(=[NH2+])N(CCCC)CCCC ZINC000095832063 564128662 /nfs/dbraw/zinc/12/86/62/564128662.db2.gz CXTJXKNEFRLFTL-UHFFFAOYSA-N 2 0 325.545 4.250 40 0 EIABRP CCC(=O)C(CC[NH+](CC)CC)(CC[NH+](CC)CC)c1ccccc1 ZINC000005698971 563546285 /nfs/dbraw/zinc/54/62/85/563546285.db2.gz BHHIYSQGXVJWGB-UHFFFAOYSA-N 2 0 346.559 4.367 40 0 EIABRP C[N@H+](Cc1ccco1)[C@@H]1CCC12CC[NH+](Cc1ccc(F)cc1)CC2 ZINC000096051562 563978581 /nfs/dbraw/zinc/97/85/81/563978581.db2.gz CGBXQOQMSCQQNC-HXUWFJFHSA-N 2 0 342.458 4.295 40 0 EIABRP C[NH2+]C1CCC2(CC1)C[N@H+](CC1=CCCCC1)Cc1ccccc1O2 ZINC000019591983 212048519 /nfs/dbraw/zinc/04/85/19/212048519.db2.gz BTRCVMDRNSTGIH-UHFFFAOYSA-N 2 0 340.511 4.282 40 0 EIABRP CC[NH+](CC)CCC[C@H](C)Nc1c(C)c[nH+]c2cc(OC)ccc21 ZINC000001729634 563407931 /nfs/dbraw/zinc/40/79/31/563407931.db2.gz KCQTYUFADUWGIA-INIZCTEOSA-N 2 0 329.488 4.474 40 0 EIABRP c1csc(C[N@@H+]2CCC3(C2)CC[NH+](Cc2ccsc2)CC3)c1 ZINC000096046525 563978059 /nfs/dbraw/zinc/97/80/59/563978059.db2.gz XRJLAKGITVAECC-UHFFFAOYSA-N 2 0 332.538 4.298 40 0 EIABRP Fc1ccccc1C[NH2+][C@H]1CC[C@H]([NH2+]Cc2ccccc2F)CC1 ZINC000242750643 257844753 /nfs/dbraw/zinc/84/47/53/257844753.db2.gz ZUHNAMVIPHBHSV-IYARVYRRSA-N 2 0 330.422 4.155 40 0 EIABRP CC[NH+](CC)CCCNc1c2cc(OC)ccc2[nH+]c2c1CCCC2 ZINC000001873674 563415223 /nfs/dbraw/zinc/41/52/23/563415223.db2.gz KMRNEKZHJGGXRD-UHFFFAOYSA-N 2 0 341.499 4.266 40 0 EIABRP C[NH+](C)CCCNCc1c(OCc2ccccc2)ccc2ccccc21 ZINC000008373821 563627878 /nfs/dbraw/zinc/62/78/78/563627878.db2.gz BIFFSOMUKJCBFJ-UHFFFAOYSA-N 2 0 348.490 4.460 40 0 EIABRP C(CSCSCCC[NH+]1CCCCC1)C[NH+]1CCCCC1 ZINC000004976449 210347197 /nfs/dbraw/zinc/34/71/97/210347197.db2.gz NHGJGANKDSUVPZ-UHFFFAOYSA-N 2 0 330.607 4.162 40 0 EIABRP c1csc(C[NH+]2CCC3(CC2)CC[NH+](Cc2ccncc2)CC3)c1 ZINC000096047194 563978173 /nfs/dbraw/zinc/97/81/73/563978173.db2.gz ODZALOTUMCKRNK-UHFFFAOYSA-N 2 0 341.524 4.021 40 0 EIABRP C[N@H+](Cc1ccco1)[C@H]1CCC12CC[NH+](Cc1cccs1)CC2 ZINC000096051547 563978553 /nfs/dbraw/zinc/97/85/53/563978553.db2.gz ILZKYFXQHSASMM-SFHVURJKSA-N 2 0 330.497 4.218 40 0 EIABRP C[NH+](C)[C@H](CC(=O)C[C@H](c1cccs1)[NH+](C)C)c1cccs1 ZINC000104830331 563983688 /nfs/dbraw/zinc/98/36/88/563983688.db2.gz UVFYSKQUMURGMT-HUUCEWRRSA-N 2 0 336.526 4.065 40 0 EIABRP C[N@H+](CC1=CCCCC1)C1CCC2(CC1)C[NH2+]Cc1ccccc1O2 ZINC000257343761 564055802 /nfs/dbraw/zinc/05/58/02/564055802.db2.gz ZUHNFPGLJABTGP-UHFFFAOYSA-N 2 0 340.511 4.282 40 0 EIABRP Clc1cc(Cl)cc(-c2ccc(C[NH2+]CC3CC[NH2+]CC3)o2)c1 ZINC000020479757 212136053 /nfs/dbraw/zinc/13/60/53/212136053.db2.gz WNBHCCMWGWUXGN-UHFFFAOYSA-N 2 0 339.266 4.343 40 0 EIABRP Fc1cccc(C[NH+]2CCC3(CC[NH+](Cc4ccco4)CC3)CC2)c1 ZINC000096047228 563978186 /nfs/dbraw/zinc/97/81/86/563978186.db2.gz ZSKMJJBITBUFOM-UHFFFAOYSA-N 2 0 342.458 4.297 40 0 EIABRP Cc1ccc(C[NH+]2CCC3(CC[NH+](Cc4ccncc4)CC3)CC2)cc1 ZINC000096047265 563978196 /nfs/dbraw/zinc/97/81/96/563978196.db2.gz TUFLNIQVRVZRSC-UHFFFAOYSA-N 2 0 349.522 4.268 40 0 EIABRP Cc1ccc(C[N@@H+]2CCCC3(CC[NH+](Cc4ccccn4)CC3)C2)cc1 ZINC000096047380 563978245 /nfs/dbraw/zinc/97/82/45/563978245.db2.gz QMFKWIIUOZKBIO-UHFFFAOYSA-N 2 0 349.522 4.268 40 0 EIABRP C[N@H+](C[C@H]1CC=CCC1)C1CCC2(CC1)C[NH2+]Cc1ccccc1O2 ZINC000019585968 212046578 /nfs/dbraw/zinc/04/65/78/212046578.db2.gz SABHVRWHBUEVHB-NLMOZGTASA-N 2 0 340.511 4.138 40 0 EIABRP c1cc(C[NH+]2CCC3(CC2)CC[NH+](Cc2ccccn2)CC3)cs1 ZINC000096047197 563978200 /nfs/dbraw/zinc/97/82/00/563978200.db2.gz MEWSUUIACAIAMC-UHFFFAOYSA-N 2 0 341.524 4.021 40 0 EIABRP Cc1ccc(C[NH+]2CCC3(CC[C@H]3[N@H+](C)Cc3ccco3)CC2)o1 ZINC000096051557 563978585 /nfs/dbraw/zinc/97/85/85/563978585.db2.gz IZFCZFJGNBCXDC-LJQANCHMSA-N 2 0 328.456 4.058 40 0 EIABRP C[N@H+](Cc1ccco1)[C@H]1CCC12CC[NH+](Cc1ccsc1)CC2 ZINC000096051551 563978647 /nfs/dbraw/zinc/97/86/47/563978647.db2.gz IJCPROVHLAQASS-SFHVURJKSA-N 2 0 330.497 4.218 40 0 EIABRP CC[NH+](CC)CCC[C@H](C)Nc1cc[nH+]c2ccc(N(C)C)cc12 ZINC000005572626 563540790 /nfs/dbraw/zinc/54/07/90/563540790.db2.gz CEDFPKBDFUAJEI-INIZCTEOSA-N 2 0 328.504 4.223 40 0 EIABRP Cc1ccc(C[N@@H+]2CCCC3(CC[NH+](Cc4ccoc4)CC3)C2)cc1 ZINC000096047373 563978238 /nfs/dbraw/zinc/97/82/38/563978238.db2.gz DLWQZDBWVAOXCT-UHFFFAOYSA-N 2 0 338.495 4.466 40 0 EIABRP Cc1ccc(C[N@@H+]2CCCC3(CC[NH+](Cc4cccnc4)CC3)C2)cc1 ZINC000096047381 563978261 /nfs/dbraw/zinc/97/82/61/563978261.db2.gz PVKSZVIRKPMQLP-UHFFFAOYSA-N 2 0 349.522 4.268 40 0 EIABRP Cc1ccc(C[NH+]2CCC3(CC[C@@H]3[N@H+](C)Cc3ccco3)CC2)o1 ZINC000096051556 563978619 /nfs/dbraw/zinc/97/86/19/563978619.db2.gz IZFCZFJGNBCXDC-IBGZPJMESA-N 2 0 328.456 4.058 40 0 EIABRP C[N@H+](Cc1ccco1)[C@@H]1CCC12CC[NH+](Cc1cccs1)CC2 ZINC000096051546 563978639 /nfs/dbraw/zinc/97/86/39/563978639.db2.gz ILZKYFXQHSASMM-GOSISDBHSA-N 2 0 330.497 4.218 40 0 EIABRP c1ccc([C@H]2[C@H](c3ccccc3)[n+]3ccccc3-c3cccc[n+]32)cc1 ZINC000005604391 210499701 /nfs/dbraw/zinc/49/97/01/210499701.db2.gz AWBNJJKNGQAUII-ZEQRLZLVSA-N 2 0 336.438 4.121 40 0 EIABRP c1ccc2c[n+](CCCCC[n+]3ccc4ccccc4c3)ccc2c1 ZINC000001668162 563401340 /nfs/dbraw/zinc/40/13/40/563401340.db2.gz HRBRHVOBBAKORO-UHFFFAOYSA-N 2 0 328.459 4.439 40 0 EIABRP c1ccc(CC[NH2+]Cc2ccc(C[NH2+]CCc3ccccc3)cc2)cc1 ZINC000001726069 563407663 /nfs/dbraw/zinc/40/76/63/563407663.db2.gz XLKOHAAAFHSBGQ-UHFFFAOYSA-N 2 0 344.502 4.351 40 0 EIABRP Fc1cccc(C[NH2+]C2CCC([NH2+]Cc3cccc(F)c3)CC2)c1 ZINC000079438613 217224654 /nfs/dbraw/zinc/22/46/54/217224654.db2.gz ZKIVKTSINNIJIR-UHFFFAOYSA-N 2 0 330.422 4.155 40 0 EIABRP c1ccc([C@@H]2[C@H](c3ccccc3)[n+]3ccccc3-c3cccc[n+]32)cc1 ZINC000016478215 563812487 /nfs/dbraw/zinc/81/24/87/563812487.db2.gz AWBNJJKNGQAUII-PSWAGMNNSA-N 2 0 336.438 4.121 40 0 EIABRP CC[NH+](CC)CCC[NH2+][C@H](Cc1ccccc1)c1ccc(OC)cc1 ZINC000006381925 563566577 /nfs/dbraw/zinc/56/65/77/563566577.db2.gz UGSIHPYVIZOQIU-JOCHJYFZSA-N 2 0 340.511 4.301 40 0 EIABRP C[NH+]1CCN(c2c3c([nH+]c4ccccc42)[C@@]2(C)CC[C@@H]3C2(C)C)CC1 ZINC000000214975 563261934 /nfs/dbraw/zinc/26/19/34/563261934.db2.gz GRIFRVOZXAODGO-KSFYIVLOSA-N 2 0 335.495 4.162 40 0 EIABRP CC[NH+](CC)CCC[C@@H](C)[NH2+]Cc1ccnc2cc(Cl)ccc12 ZINC000005839481 563551834 /nfs/dbraw/zinc/55/18/34/563551834.db2.gz VGZGEWKXGPHIMF-OAHLLOKOSA-N 2 0 333.907 4.488 40 0 EIABRP CCOc1ccc(/C=C/c2cc[n+](C)cc2)cc1C[NH+]1CCCCC1 ZINC000005002294 210357861 /nfs/dbraw/zinc/35/78/61/210357861.db2.gz YLCSCJISSHWCBB-BQYQJAHWSA-N 2 0 337.487 4.066 40 0 EIABRP CC(C)[NH+]1CCC([N@H+](C)Cc2c3cccnc3[nH]c2C(C)(C)C)CC1 ZINC000072393647 216192932 /nfs/dbraw/zinc/19/29/32/216192932.db2.gz JYSFMQJMGJHJRV-UHFFFAOYSA-N 2 0 342.531 4.165 40 0 EIABRP COc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1CC[NH3+] ZINC000001724558 563407272 /nfs/dbraw/zinc/40/72/72/563407272.db2.gz CLSPQKAUIFQAIM-UHFFFAOYSA-N 2 0 327.815 4.142 40 0 EIABRP COc1ccc2cc(C[NH+]3CCC(C4CC[NH2+]CC4)CC3)ccc2c1 ZINC000001649605 563399180 /nfs/dbraw/zinc/39/91/80/563399180.db2.gz JWIRKYARTIDFII-UHFFFAOYSA-N 2 0 338.495 4.060 40 0 EIABRP c1csc(C[N@@H+]2CCC3(C2)CC[NH+](Cc2cccs2)CC3)c1 ZINC000096046523 563978043 /nfs/dbraw/zinc/97/80/43/563978043.db2.gz KETKWVYJXFCKSA-UHFFFAOYSA-N 2 0 332.538 4.298 40 0 EIABRP Fc1ccccc1C[NH2+][C@H]1CC[C@H]([NH2+]Cc2ccccc2F)CC1 ZINC000100173875 219093214 /nfs/dbraw/zinc/09/32/14/219093214.db2.gz ZUHNAMVIPHBHSV-HDICACEKSA-N 2 0 330.422 4.155 40 0 EIABRP C[N@H+](C[C@@H]1CC=CCC1)C1CCC2(CC1)C[NH2+]Cc1ccccc1O2 ZINC000019585970 212047641 /nfs/dbraw/zinc/04/76/41/212047641.db2.gz SABHVRWHBUEVHB-HOHBBMLPSA-N 2 0 340.511 4.138 40 0 EIABRP Cc1ccc(C[NH+]2CCC3(CC[N@H+](Cc4cccs4)C3)CC2)o1 ZINC000096046528 563978119 /nfs/dbraw/zinc/97/81/19/563978119.db2.gz SIIQLHCHSWKCQM-UHFFFAOYSA-N 2 0 330.497 4.138 40 0 EIABRP Cc1ccc(C[NH+]2CCC3(CC2)CC[NH+](Cc2cccnc2)CC3)cc1 ZINC000096047264 563978162 /nfs/dbraw/zinc/97/81/62/563978162.db2.gz XYBSWCDFERPOOP-UHFFFAOYSA-N 2 0 349.522 4.268 40 0 EIABRP Cc1cc(N2CC[NH2+]CC2)c2cccc(Sc3ccccc3)c2[nH+]1 ZINC000225322228 564045947 /nfs/dbraw/zinc/04/59/47/564045947.db2.gz DRVSTNCVDFDXMO-UHFFFAOYSA-N 2 0 335.476 4.104 40 0 EIABRP C[NH2+][C@@]12C[C@@H]3C[C@@H](CC([C@@]45C[C@H]6C[C@@H](C4)C[C@]([NH2+]C)(C6)C5)(C3)C1)C2 ZINC000100263272 262508847 /nfs/dbraw/zinc/50/88/47/262508847.db2.gz RFZPLLLYXVWISV-DZSLKLEOSA-N 2 0 328.544 4.103 40 0 EIABRP c1ccc([C@@H]2[C@@H](c3ccccc3)[n+]3ccccc3-c3cccc[n+]32)cc1 ZINC000005604284 563542540 /nfs/dbraw/zinc/54/25/40/563542540.db2.gz AWBNJJKNGQAUII-DNQXCXABSA-N 2 0 336.438 4.121 40 0 EIABRP c1csc(C[NH+]2CCC3(CC2)CC[NH+](Cc2ccccn2)CC3)c1 ZINC000096047192 563978210 /nfs/dbraw/zinc/97/82/10/563978210.db2.gz OUTHWCHNRNZXEY-UHFFFAOYSA-N 2 0 341.524 4.021 40 0 EIABRP