smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccsc1C[N@@H+]1CCC[C@H]1c1cccc(-n2cc[nH+]c2C)n1 ZINC000072355473 203204786 /nfs/dbraw/zinc/20/47/86/203204786.db2.gz SESCTURNPVEFMW-KRWDZBQOSA-N 2 1 338.480 4.283 40 0 EIABMP Cc1ccsc1C[N@H+]1CCC[C@H]1c1cccc(-n2cc[nH+]c2C)n1 ZINC000072355473 203204789 /nfs/dbraw/zinc/20/47/89/203204789.db2.gz SESCTURNPVEFMW-KRWDZBQOSA-N 2 1 338.480 4.283 40 0 EIABMP CC[NH+](CC)CCC[C@@H](C)Nc1c(C)c[nH+]c2c(OC)cccc12 ZINC000002042663 563419017 /nfs/dbraw/zinc/41/90/17/563419017.db2.gz CNKVVSRAKNUCQY-MRXNPFEDSA-N 2 1 329.488 4.474 40 0 EIABMP C[N@@H+](Cc1ccco1)[C@@H]1CCC12CC[NH+](Cc1ccsc1)CC2 ZINC000096051550 563978651 /nfs/dbraw/zinc/97/86/51/563978651.db2.gz IJCPROVHLAQASS-GOSISDBHSA-N 2 1 330.497 4.218 40 0 EIABMP c1csc(C[NH+]2CCC3(CC2)CC[NH+](Cc2nccs2)CC3)c1 ZINC000096047187 563978161 /nfs/dbraw/zinc/97/81/61/563978161.db2.gz MWIFRLOTDRZZGE-UHFFFAOYSA-N 2 1 347.553 4.083 40 0 EIABMP CC[NH+](CC)CCSCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000001700325 563404697 /nfs/dbraw/zinc/40/46/97/563404697.db2.gz VKFWCCLDMLDYAW-UHFFFAOYSA-N 2 1 337.920 4.375 40 0 EIABMP CC[NH+]1CCN(c2ccc(Nc3cc[nH+]c4ccccc34)cc2)CC1 ZINC000000034183 521700146 /nfs/dbraw/zinc/70/01/46/521700146.db2.gz OFUMMVWXZVSCDV-UHFFFAOYSA-N 2 1 332.451 4.120 40 0 EIABMP CC1(C)CC([N@H+](Cc2ccccc2)Cc2cccnc2)CC(C)(C)[NH2+]1 ZINC000057810546 563935904 /nfs/dbraw/zinc/93/59/04/563935904.db2.gz DBEQXGYEUSFBBN-UHFFFAOYSA-N 2 1 337.511 4.393 40 0 EIABMP CC1(C)CC([N@@H+](Cc2ccccc2)Cc2cccnc2)CC(C)(C)[NH2+]1 ZINC000057810546 563935905 /nfs/dbraw/zinc/93/59/05/563935905.db2.gz DBEQXGYEUSFBBN-UHFFFAOYSA-N 2 1 337.511 4.393 40 0 EIABMP CC(C)[N@@H+](C)[C@H]1c2ccccc2[C@@H]2C[NH+](Cc3cccs3)C[C@@H]21 ZINC000096058317 563978829 /nfs/dbraw/zinc/97/88/29/563978829.db2.gz NOTPFGBRLGQGJA-UFYCRDLUSA-N 2 1 326.509 4.359 40 0 EIABMP CC(C)[NH+](C)[C@H]1c2ccccc2[C@@H]2C[N@@H+](Cc3cccs3)C[C@@H]21 ZINC000096058317 563978830 /nfs/dbraw/zinc/97/88/30/563978830.db2.gz NOTPFGBRLGQGJA-UFYCRDLUSA-N 2 1 326.509 4.359 40 0 EIABMP CC(C)[NH+](C)[C@H]1c2ccccc2[C@@H]2C[N@H+](Cc3cccs3)C[C@@H]21 ZINC000096058317 563978831 /nfs/dbraw/zinc/97/88/31/563978831.db2.gz NOTPFGBRLGQGJA-UFYCRDLUSA-N 2 1 326.509 4.359 40 0 EIABMP COc1ccccc1C[N@@H+]1CCC[C@@H](c2[nH+]c(C)n3ccccc23)C1 ZINC000019240681 202000626 /nfs/dbraw/zinc/00/06/26/202000626.db2.gz ZNVZFNPGXXYOCN-GOSISDBHSA-N 2 1 335.451 4.031 40 0 EIABMP COc1ccccc1C[N@H+]1CCC[C@@H](c2[nH+]c(C)n3ccccc23)C1 ZINC000019240681 202000629 /nfs/dbraw/zinc/00/06/29/202000629.db2.gz ZNVZFNPGXXYOCN-GOSISDBHSA-N 2 1 335.451 4.031 40 0 EIABMP Cc1ccsc1C[N@@H+]1CCC[C@@H]1c1cccc(-n2cc[nH+]c2C)n1 ZINC000072355472 203204883 /nfs/dbraw/zinc/20/48/83/203204883.db2.gz SESCTURNPVEFMW-QGZVFWFLSA-N 2 1 338.480 4.283 40 0 EIABMP Cc1ccsc1C[N@H+]1CCC[C@@H]1c1cccc(-n2cc[nH+]c2C)n1 ZINC000072355472 203204886 /nfs/dbraw/zinc/20/48/86/203204886.db2.gz SESCTURNPVEFMW-QGZVFWFLSA-N 2 1 338.480 4.283 40 0 EIABMP CC[NH+](CC)CCCNc1c2cccc(OC)c2[nH+]c2c1CCCC2 ZINC000001677546 563402413 /nfs/dbraw/zinc/40/24/13/563402413.db2.gz XKGDYHXFSDSXLF-UHFFFAOYSA-N 2 1 341.499 4.266 40 0 EIABMP CC(C)[N@H+](C)[C@H]1c2ccccc2[C@@H]2C[NH+](Cc3ccc(F)cc3)C[C@@H]21 ZINC000096058322 563978809 /nfs/dbraw/zinc/97/88/09/563978809.db2.gz BRHNIJMHHONVSZ-FKBYEOEOSA-N 2 1 338.470 4.436 40 0 EIABMP CC(C)[N@@H+](C)[C@H]1c2ccccc2[C@@H]2C[NH+](Cc3ccc(F)cc3)C[C@@H]21 ZINC000096058322 563978810 /nfs/dbraw/zinc/97/88/10/563978810.db2.gz BRHNIJMHHONVSZ-FKBYEOEOSA-N 2 1 338.470 4.436 40 0 EIABMP CC(C)[NH+](C)[C@H]1c2ccccc2[C@@H]2C[N@@H+](Cc3ccc(F)cc3)C[C@@H]21 ZINC000096058322 563978811 /nfs/dbraw/zinc/97/88/11/563978811.db2.gz BRHNIJMHHONVSZ-FKBYEOEOSA-N 2 1 338.470 4.436 40 0 EIABMP CC(C)[NH+](C)[C@H]1c2ccccc2[C@@H]2C[N@H+](Cc3ccc(F)cc3)C[C@@H]21 ZINC000096058322 563978812 /nfs/dbraw/zinc/97/88/12/563978812.db2.gz BRHNIJMHHONVSZ-FKBYEOEOSA-N 2 1 338.470 4.436 40 0 EIABMP CC[NH+](CC)CCOCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000001687503 563403329 /nfs/dbraw/zinc/40/33/29/563403329.db2.gz CMVKLWJIEFMQAR-UHFFFAOYSA-N 2 1 335.879 4.049 40 0 EIABMP c1csc(C[NH+]2CCC3(CC[NH+](Cc4ccsc4)CC3)CC2)n1 ZINC000096047213 563978203 /nfs/dbraw/zinc/97/82/03/563978203.db2.gz WTRRWTYDPHVQHZ-UHFFFAOYSA-N 2 1 347.553 4.083 40 0 EIABMP COc1ccccc1C[N@@H+]1CCC[C@H](c2[nH+]c(C)n3ccccc23)C1 ZINC000019240682 212009270 /nfs/dbraw/zinc/00/92/70/212009270.db2.gz ZNVZFNPGXXYOCN-SFHVURJKSA-N 2 1 335.451 4.031 40 0 EIABMP COc1ccccc1C[N@H+]1CCC[C@H](c2[nH+]c(C)n3ccccc23)C1 ZINC000019240682 212009273 /nfs/dbraw/zinc/00/92/73/212009273.db2.gz ZNVZFNPGXXYOCN-SFHVURJKSA-N 2 1 335.451 4.031 40 0 EIABMP C[N@@H+](Cc1ccco1)[C@H]1CCC12CC[NH+](Cc1ccc(F)cc1)CC2 ZINC000096051563 563978605 /nfs/dbraw/zinc/97/86/05/563978605.db2.gz CGBXQOQMSCQQNC-FQEVSTJZSA-N 2 1 342.458 4.295 40 0 EIABMP COc1ccc(C)cc1C[N@@H+]1CCC[C@H](c2[nH+]c(C)n3ccccc23)C1 ZINC000019133431 563854336 /nfs/dbraw/zinc/85/43/36/563854336.db2.gz QWPYQCXNDVLZIO-SFHVURJKSA-N 2 1 349.478 4.339 40 0 EIABMP COc1ccc(C)cc1C[N@H+]1CCC[C@H](c2[nH+]c(C)n3ccccc23)C1 ZINC000019133431 563854339 /nfs/dbraw/zinc/85/43/39/563854339.db2.gz QWPYQCXNDVLZIO-SFHVURJKSA-N 2 1 349.478 4.339 40 0 EIABMP C[N@@H+](Cc1ccco1)[C@@H]1CCC12CC[NH+](Cc1ccc(F)cc1)CC2 ZINC000096051562 563978582 /nfs/dbraw/zinc/97/85/82/563978582.db2.gz CGBXQOQMSCQQNC-HXUWFJFHSA-N 2 1 342.458 4.295 40 0 EIABMP C[NH2+]C1CCC2(CC1)C[N@@H+](CC1=CCCCC1)Cc1ccccc1O2 ZINC000019591983 212048522 /nfs/dbraw/zinc/04/85/22/212048522.db2.gz BTRCVMDRNSTGIH-UHFFFAOYSA-N 2 1 340.511 4.282 40 0 EIABMP c1csc(C[N@H+]2CCC3(C2)CC[NH+](Cc2ccsc2)CC3)c1 ZINC000096046525 563978060 /nfs/dbraw/zinc/97/80/60/563978060.db2.gz XRJLAKGITVAECC-UHFFFAOYSA-N 2 1 332.538 4.298 40 0 EIABMP C[N@@H+](Cc1ccco1)[C@H]1CCC12CC[NH+](Cc1cccs1)CC2 ZINC000096051547 563978554 /nfs/dbraw/zinc/97/85/54/563978554.db2.gz ILZKYFXQHSASMM-SFHVURJKSA-N 2 1 330.497 4.218 40 0 EIABMP Cc1ccc(C[NH+]2CCC3(CCC[N@@H+]3Cc3cccnc3)CC2)s1 ZINC000096049315 563978400 /nfs/dbraw/zinc/97/84/00/563978400.db2.gz BRCFZYJYWHOWHW-UHFFFAOYSA-N 2 1 341.524 4.082 40 0 EIABMP Cc1ccc(C[NH+]2CCC3(CCC[N@H+]3Cc3cccnc3)CC2)s1 ZINC000096049315 563978401 /nfs/dbraw/zinc/97/84/01/563978401.db2.gz BRCFZYJYWHOWHW-UHFFFAOYSA-N 2 1 341.524 4.082 40 0 EIABMP C[N@@H+](CC1=CCCCC1)C1CCC2(CC1)C[NH2+]Cc1ccccc1O2 ZINC000257343761 564055803 /nfs/dbraw/zinc/05/58/03/564055803.db2.gz ZUHNFPGLJABTGP-UHFFFAOYSA-N 2 1 340.511 4.282 40 0 EIABMP COc1ccc(C)cc1C[N@@H+]1CCC[C@@H](c2[nH+]c(C)n3ccccc23)C1 ZINC000019133427 563854401 /nfs/dbraw/zinc/85/44/01/563854401.db2.gz QWPYQCXNDVLZIO-GOSISDBHSA-N 2 1 349.478 4.339 40 0 EIABMP COc1ccc(C)cc1C[N@H+]1CCC[C@@H](c2[nH+]c(C)n3ccccc23)C1 ZINC000019133427 563854404 /nfs/dbraw/zinc/85/44/04/563854404.db2.gz QWPYQCXNDVLZIO-GOSISDBHSA-N 2 1 349.478 4.339 40 0 EIABMP Cc1ccc(C[N@H+]2CCCC3(CC[NH+](Cc4ccccn4)CC3)C2)cc1 ZINC000096047380 563978246 /nfs/dbraw/zinc/97/82/46/563978246.db2.gz QMFKWIIUOZKBIO-UHFFFAOYSA-N 2 1 349.522 4.268 40 0 EIABMP C[N@@H+](C[C@H]1CC=CCC1)C1CCC2(CC1)C[NH2+]Cc1ccccc1O2 ZINC000019585968 212046583 /nfs/dbraw/zinc/04/65/83/212046583.db2.gz SABHVRWHBUEVHB-NLMOZGTASA-N 2 1 340.511 4.138 40 0 EIABMP CC1(C)CC([N@H+](Cc2ccccc2)Cc2ccncc2)CC(C)(C)[NH2+]1 ZINC000057810630 563935907 /nfs/dbraw/zinc/93/59/07/563935907.db2.gz KDQXDOMFLVGBGA-UHFFFAOYSA-N 2 1 337.511 4.393 40 0 EIABMP CC1(C)CC([N@@H+](Cc2ccccc2)Cc2ccncc2)CC(C)(C)[NH2+]1 ZINC000057810630 563935908 /nfs/dbraw/zinc/93/59/08/563935908.db2.gz KDQXDOMFLVGBGA-UHFFFAOYSA-N 2 1 337.511 4.393 40 0 EIABMP Cc1ccc(C[NH+]2CCC3(CC[C@H]3[N@@H+](C)Cc3ccco3)CC2)o1 ZINC000096051557 563978586 /nfs/dbraw/zinc/97/85/86/563978586.db2.gz IZFCZFJGNBCXDC-LJQANCHMSA-N 2 1 328.456 4.058 40 0 EIABMP C[N@@H+](Cc1ccco1)[C@H]1CCC12CC[NH+](Cc1ccsc1)CC2 ZINC000096051551 563978648 /nfs/dbraw/zinc/97/86/48/563978648.db2.gz IJCPROVHLAQASS-SFHVURJKSA-N 2 1 330.497 4.218 40 0 EIABMP Cc1ccc(C[N@H+]2CCCC3(CC[NH+](Cc4ccoc4)CC3)C2)cc1 ZINC000096047373 563978239 /nfs/dbraw/zinc/97/82/39/563978239.db2.gz DLWQZDBWVAOXCT-UHFFFAOYSA-N 2 1 338.495 4.466 40 0 EIABMP Cc1ccc(C[N@H+]2CCCC3(CC[NH+](Cc4cccnc4)CC3)C2)cc1 ZINC000096047381 563978262 /nfs/dbraw/zinc/97/82/62/563978262.db2.gz PVKSZVIRKPMQLP-UHFFFAOYSA-N 2 1 349.522 4.268 40 0 EIABMP Cc1ccc(C[NH+]2CCC3(CC[C@@H]3[N@@H+](C)Cc3ccco3)CC2)o1 ZINC000096051556 563978620 /nfs/dbraw/zinc/97/86/20/563978620.db2.gz IZFCZFJGNBCXDC-IBGZPJMESA-N 2 1 328.456 4.058 40 0 EIABMP C[N@@H+](Cc1ccco1)[C@@H]1CCC12CC[NH+](Cc1cccs1)CC2 ZINC000096051546 563978640 /nfs/dbraw/zinc/97/86/40/563978640.db2.gz ILZKYFXQHSASMM-GOSISDBHSA-N 2 1 330.497 4.218 40 0 EIABMP COc1cccc(C[N@@H+]2CCC[C@@H](c3[nH+]c(C)n4ccccc34)C2)c1 ZINC000019240675 212009105 /nfs/dbraw/zinc/00/91/05/212009105.db2.gz IPVDFBTZSLAHSX-GOSISDBHSA-N 2 1 335.451 4.031 40 0 EIABMP COc1cccc(C[N@H+]2CCC[C@@H](c3[nH+]c(C)n4ccccc34)C2)c1 ZINC000019240675 212009107 /nfs/dbraw/zinc/00/91/07/212009107.db2.gz IPVDFBTZSLAHSX-GOSISDBHSA-N 2 1 335.451 4.031 40 0 EIABMP Cc1ccc(C[N@@H+]2CCC3(C2)CC[NH+](Cc2nccs2)CC3)s1 ZINC000096046617 563978098 /nfs/dbraw/zinc/97/80/98/563978098.db2.gz VPPGVPSXDKTVOU-UHFFFAOYSA-N 2 1 347.553 4.001 40 0 EIABMP Cc1ccc(C[N@H+]2CCC3(C2)CC[NH+](Cc2nccs2)CC3)s1 ZINC000096046617 563978099 /nfs/dbraw/zinc/97/80/99/563978099.db2.gz VPPGVPSXDKTVOU-UHFFFAOYSA-N 2 1 347.553 4.001 40 0 EIABMP Cc1cc(Nc2ncccn2)cc(C2CC[NH+](CC(C)(C)C)CC2)[nH+]1 ZINC000257296415 564054956 /nfs/dbraw/zinc/05/49/56/564054956.db2.gz RCTAPQJCZKSKBS-UHFFFAOYSA-N 2 1 339.487 4.149 40 0 EIABMP CC(C)[NH+]1CCC([N@@H+](C)Cc2c3cccnc3[nH]c2C(C)(C)C)CC1 ZINC000072393647 216192935 /nfs/dbraw/zinc/19/29/35/216192935.db2.gz JYSFMQJMGJHJRV-UHFFFAOYSA-N 2 1 342.531 4.165 40 0 EIABMP c1csc(C[N@H+]2CCC3(C2)CC[NH+](Cc2cccs2)CC3)c1 ZINC000096046523 563978044 /nfs/dbraw/zinc/97/80/44/563978044.db2.gz KETKWVYJXFCKSA-UHFFFAOYSA-N 2 1 332.538 4.298 40 0 EIABMP Cc1cc(Nc2ccc(F)cn2)cc(C2CC[NH+](CC3CC3)CC2)[nH+]1 ZINC000257259360 244346021 /nfs/dbraw/zinc/34/60/21/244346021.db2.gz KXYOLMOSQIYYDF-UHFFFAOYSA-N 2 1 340.446 4.257 40 0 EIABMP C[N@@H+](C[C@@H]1CC=CCC1)C1CCC2(CC1)C[NH2+]Cc1ccccc1O2 ZINC000019585970 212047645 /nfs/dbraw/zinc/04/76/45/212047645.db2.gz SABHVRWHBUEVHB-HOHBBMLPSA-N 2 1 340.511 4.138 40 0 EIABMP Cc1ccc(C[NH+]2CCC3(CC[N@@H+](Cc4cccs4)C3)CC2)o1 ZINC000096046528 563978120 /nfs/dbraw/zinc/97/81/20/563978120.db2.gz SIIQLHCHSWKCQM-UHFFFAOYSA-N 2 1 330.497 4.138 40 0 EIABMP COc1cccc(C[N@@H+]2CCC[C@H](c3[nH+]c(C)n4ccccc34)C2)c1 ZINC000019240676 212008991 /nfs/dbraw/zinc/00/89/91/212008991.db2.gz IPVDFBTZSLAHSX-SFHVURJKSA-N 2 1 335.451 4.031 40 0 EIABMP COc1cccc(C[N@H+]2CCC[C@H](c3[nH+]c(C)n4ccccc34)C2)c1 ZINC000019240676 212008993 /nfs/dbraw/zinc/00/89/93/212008993.db2.gz IPVDFBTZSLAHSX-SFHVURJKSA-N 2 1 335.451 4.031 40 0 EIABMP CC(C)[N@H+](C)[C@H]1c2ccccc2[C@@H]2C[NH+](Cc3ccsc3)C[C@@H]21 ZINC000096058318 563978844 /nfs/dbraw/zinc/97/88/44/563978844.db2.gz CZFQZRXQKFPSLD-UFYCRDLUSA-N 2 1 326.509 4.359 40 0 EIABMP CC(C)[N@@H+](C)[C@H]1c2ccccc2[C@@H]2C[NH+](Cc3ccsc3)C[C@@H]21 ZINC000096058318 563978845 /nfs/dbraw/zinc/97/88/45/563978845.db2.gz CZFQZRXQKFPSLD-UFYCRDLUSA-N 2 1 326.509 4.359 40 0 EIABMP CC(C)[NH+](C)[C@H]1c2ccccc2[C@@H]2C[N@@H+](Cc3ccsc3)C[C@@H]21 ZINC000096058318 563978846 /nfs/dbraw/zinc/97/88/46/563978846.db2.gz CZFQZRXQKFPSLD-UFYCRDLUSA-N 2 1 326.509 4.359 40 0 EIABMP CC(C)[NH+](C)[C@H]1c2ccccc2[C@@H]2C[N@H+](Cc3ccsc3)C[C@@H]21 ZINC000096058318 563978847 /nfs/dbraw/zinc/97/88/47/563978847.db2.gz CZFQZRXQKFPSLD-UFYCRDLUSA-N 2 1 326.509 4.359 40 0 EIABMP CC[NH+](CC)CCC[C@H](C)Nc1c(C)c[nH+]c2c(OC)cccc12 ZINC000001729635 563407901 /nfs/dbraw/zinc/40/79/01/563407901.db2.gz CNKVVSRAKNUCQY-INIZCTEOSA-N 2 1 329.488 4.474 40 0 EIABMP