smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Clc1ccccc1-c1nc(-c2ccccc2)[nH]c1-c1ccncc1 ZINC000004617910 210232119 /nfs/dbraw/zinc/23/21/19/210232119.db2.gz QUZUYBVTTGUAGJ-UHFFFAOYSA-N 0 1 331.806 5.459 1 0 EKAFMN Oc1c(Cl)cc(Cl)cc1-c1[nH]c(Cl)c(Cl)c1Cl ZINC000013450441 211560151 /nfs/dbraw/zinc/56/01/51/211560151.db2.gz FBRLLYYPGGXCKT-UHFFFAOYSA-N 0 1 331.413 5.654 1 0 in-vitro EKAFMN N=C(Nc1ccccc1C(F)(F)F)Nc1ccccc1C(F)(F)F ZINC000026489065 202143898 /nfs/dbraw/zinc/14/38/98/202143898.db2.gz GCDIAKOXXFRRPE-UHFFFAOYSA-N 0 1 347.262 5.183 1 0 EKAFMN N=C(Nc1ccccc1-c1ccccc1)Nc1cccc2ccccc21 ZINC000026490783 202143468 /nfs/dbraw/zinc/14/34/68/202143468.db2.gz MFNVQXXBOMHUHH-UHFFFAOYSA-N 0 1 337.426 5.966 1 0 EKAFMN Fc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1 ZINC000026573831 202145192 /nfs/dbraw/zinc/14/51/92/202145192.db2.gz UPYHVTCMTMZKAX-UHFFFAOYSA-N 0 1 333.341 5.084 1 0 EKAFMN Cc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1 ZINC000026574051 202145268 /nfs/dbraw/zinc/14/52/68/202145268.db2.gz WBTZEYLGSORECL-UHFFFAOYSA-N 0 1 329.378 5.253 1 0 EKAFMN Fc1ccc(-c2[nH]c(C=Cc3ccccc3)nc2-c2ccncc2)cc1 ZINC000027524692 202156159 /nfs/dbraw/zinc/15/61/59/202156159.db2.gz PXRMXOYBBUMASU-IZZDOVSWSA-N 0 1 341.389 5.448 1 0 EKAFMN Clc1cccc(CC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)c1 ZINC000028120578 202165777 /nfs/dbraw/zinc/16/57/77/202165777.db2.gz NZYOALOBSMXQRZ-SZPZYZBQSA-N 0 1 346.861 5.367 1 0 EKAFMN c1ccc2c(c1)Oc1ccccc1C2N1CCC[C@@H]1c1cccnc1 ZINC000028230729 202166435 /nfs/dbraw/zinc/16/64/35/202166435.db2.gz UECUFYZWHKPDAS-LJQANCHMSA-N 0 1 328.415 5.114 1 0 EKAFMN CC(C)Nc1nc2ccc(-c3nc[nH]c3-c3ccccc3)cc2s1 ZINC000029041774 212649418 /nfs/dbraw/zinc/64/94/18/212649418.db2.gz GRXSGJRDNFZOCC-UHFFFAOYSA-N 0 1 334.448 5.174 1 0 EKAFMN CC[C@H](Nc1ncc(-c2ccccc2)n1C)c1ccc(Cl)cc1 ZINC000029335147 202185334 /nfs/dbraw/zinc/18/53/34/202185334.db2.gz SKXWHUZZZUAUTR-KRWDZBQOSA-N 0 1 325.843 5.304 1 0 EKAFMN COc1c(C)cnc(CC[C@@]2(C)Nc3cc(Cl)ccc3S2)c1C ZINC000029563631 202189199 /nfs/dbraw/zinc/18/91/99/202189199.db2.gz NQMGUDLJJLXYEB-SFHVURJKSA-N 0 1 348.899 5.227 1 0 EKAFMN CC1(C)CCc2c3[nH]c(-c4cccc(F)c4)nc3c3ccccc3c2O1 ZINC000034620982 202273778 /nfs/dbraw/zinc/27/37/78/202273778.db2.gz GEDGXDYXRDGMGQ-UHFFFAOYSA-N 0 1 346.405 5.626 1 0 EKAFMN c1ccc(CN2CCc3ccc4sc5ccccc5c4c3C2)cc1 ZINC000036216433 213077401 /nfs/dbraw/zinc/07/74/01/213077401.db2.gz NMEQBCGQBVHYSA-UHFFFAOYSA-N 0 1 329.468 5.613 1 0 EKAFMN CC1(C)CCc2c3[nH]c(-c4ccc(F)cc4)nc3c3ccccc3c2O1 ZINC000036423294 202326194 /nfs/dbraw/zinc/32/61/94/202326194.db2.gz FGLLEAKHILTZBN-UHFFFAOYSA-N 0 1 346.405 5.626 1 0 EKAFMN CC1(C)CCc2c3[nH]c(-c4ccccc4)nc3c3ccccc3c2O1 ZINC000038541523 213214188 /nfs/dbraw/zinc/21/41/88/213214188.db2.gz YYVDFEGFUUHVTR-UHFFFAOYSA-N 0 1 328.415 5.487 1 0 EKAFMN CCOc1ccc2nc(C)cc(Nc3ccc(Cl)cc3Cl)c2c1 ZINC000040424987 213302273 /nfs/dbraw/zinc/30/22/73/213302273.db2.gz HYLSMTQFXZQVOE-UHFFFAOYSA-N 0 1 347.245 5.992 1 0 EKAFMN O=C(Nc1ccc(Cl)cc1)c1ccccc1-c1ccc2nc[nH]c2c1 ZINC000040556597 213351495 /nfs/dbraw/zinc/35/14/95/213351495.db2.gz DPIXQXJIXLZRAC-UHFFFAOYSA-N 0 1 347.805 5.136 1 0 EKAFMN Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1CN1CCCC1 ZINC000040556686 213351222 /nfs/dbraw/zinc/35/12/22/213351222.db2.gz FRDWFEKCRQOMNO-UHFFFAOYSA-N 0 1 338.234 5.087 1 0 EKAFMN FC(F)(F)c1cc(Nc2nc3ccc(Cl)cc3[nH]2)ccc1Cl ZINC000040845137 213393163 /nfs/dbraw/zinc/39/31/63/213393163.db2.gz UAQVDTCDICGYIK-UHFFFAOYSA-N 0 1 346.139 5.632 1 0 EKAFMN CC(C)=CC[C@H]1C[C@@H](CC=C(C)C)C(C)(C)C(C(=O)C(C)C)=C1O ZINC000040937947 560078758 /nfs/dbraw/zinc/07/87/58/560078758.db2.gz RSIDASPVNMMKMN-OTWHNJEPSA-N 0 1 332.528 5.772 1 0 biogenic,in-vitro EKAFMN c1ccc2c3[nH]c(C4CCCCC4)nc3c(Nc3cccnc3)nc2c1 ZINC000040952903 213403143 /nfs/dbraw/zinc/40/31/43/213403143.db2.gz LUABWSABYKUQIG-UHFFFAOYSA-N 0 1 343.434 5.297 1 0 EKAFMN FC(F)(F)c1nc2ccc(Oc3cccc(Cl)c3Cl)cc2[nH]1 ZINC000053297788 214175465 /nfs/dbraw/zinc/17/54/65/214175465.db2.gz GATAAHLEBYZPOW-UHFFFAOYSA-N 0 1 347.123 5.681 1 0 EKAFMN CCc1nc2cc(-c3nc4ccc(-c5ccccc5)cc4[nH]3)ccc2[nH]1 ZINC000066074037 215006634 /nfs/dbraw/zinc/00/66/34/215006634.db2.gz MHRRQQBYWZVHMO-UHFFFAOYSA-N 0 1 338.414 5.336 1 0 EKAFMN CCc1nc2ccc(-c3nc4cc(-c5ccccc5)ccc4[nH]3)cc2[nH]1 ZINC000066074037 215006631 /nfs/dbraw/zinc/00/66/31/215006631.db2.gz MHRRQQBYWZVHMO-UHFFFAOYSA-N 0 1 338.414 5.336 1 0 EKAFMN Clc1ccc(-c2ccc3nc(-c4ccc5[nH]cnc5c4)[nH]c3c2)cc1 ZINC000066076593 215006853 /nfs/dbraw/zinc/00/68/53/215006853.db2.gz HVJDYADFVSDVNQ-UHFFFAOYSA-N 0 1 344.805 5.427 1 0 EKAFMN Clc1ccc(-c2ccc3[nH]c(-c4ccc5nc[nH]c5c4)nc3c2)cc1 ZINC000066076593 215006851 /nfs/dbraw/zinc/00/68/51/215006851.db2.gz HVJDYADFVSDVNQ-UHFFFAOYSA-N 0 1 344.805 5.427 1 0 EKAFMN CC1=Nc2ccc(Cl)cc2[C@@H](c2ccccc2)N1Cc1ccccc1 ZINC000072125086 203165714 /nfs/dbraw/zinc/16/57/14/203165714.db2.gz HYYQDTGAVFYWEW-JOCHJYFZSA-N 0 1 346.861 5.995 1 0 EKAFMN Cc1ccc(-c2nc(CN[C@@H](C)c3cccc4ccccc43)co2)cc1 ZINC000072185705 203183234 /nfs/dbraw/zinc/18/32/34/203183234.db2.gz HTRLVBDFOIPSMC-KRWDZBQOSA-N 0 1 342.442 5.654 1 0 EKAFMN Clc1ccccc1-c1ccc2nc(C=CC3CCCCC3)[nH]c2c1 ZINC000073294236 216373467 /nfs/dbraw/zinc/37/34/67/216373467.db2.gz RQYALPIXORGKPB-JLHYYAGUSA-N 0 1 336.866 6.477 1 0 EKAFMN COc1ccccc1-c1ccc2nc(C=CC3CCCCC3)[nH]c2c1 ZINC000073296270 216374575 /nfs/dbraw/zinc/37/45/75/216374575.db2.gz ZJBJCXOJEOKRHB-SDNWHVSQSA-N 0 1 332.447 5.832 1 0 EKAFMN CCN[C@@]1(c2cccc(C)c2)OC(C)(C)c2cccc3cccc1c32 ZINC000073298668 203263483 /nfs/dbraw/zinc/26/34/83/203263483.db2.gz RIDRBCLMWKJHJX-QHCPKHFHSA-N 0 1 331.459 5.224 1 0 EKAFMN CCN[C@]1(c2cccc(C)c2)OC(C)(C)c2cccc3cccc1c32 ZINC000073298672 203262522 /nfs/dbraw/zinc/26/25/22/203262522.db2.gz RIDRBCLMWKJHJX-HSZRJFAPSA-N 0 1 331.459 5.224 1 0 EKAFMN CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccccc1 ZINC000100632701 219103366 /nfs/dbraw/zinc/10/33/66/219103366.db2.gz ZPGPTWHKZBMVBI-JOCHJYFZSA-N 0 1 346.430 5.253 1 0 EKAFMN c1ccc(Nc2nc3ccccc3c3[nH]c(-c4ccccc4)nc32)cc1 ZINC000100655655 219103253 /nfs/dbraw/zinc/10/32/53/219103253.db2.gz YGHGENGJGPQBRJ-UHFFFAOYSA-N 0 1 336.398 5.473 1 0 EKAFMN COC(=O)C1C(C)=Nc2ccccc2S[C@H]1c1ccc(OC)cc1 ZINC000100957374 219112720 /nfs/dbraw/zinc/11/27/20/219112720.db2.gz NTWDBJJVUXQRGH-GHNGSUTGSA-N 0 1 341.432 5.051 1 0 EKAFMN FC(F)(F)c1ccccc1/C=C1\CCN2Cc3ccccc3N=C12 ZINC000101010633 219113977 /nfs/dbraw/zinc/11/39/77/219113977.db2.gz PEEOTUMYIQGPKP-SDNWHVSQSA-N 0 1 328.337 5.038 1 0 EKAFMN Clc1cccc(Cl)c1/C=C1\CCN2Cc3ccccc3N=C12 ZINC000101030277 219114425 /nfs/dbraw/zinc/11/44/25/219114425.db2.gz VYXFRELMSOBDRS-ZRDIBKRKSA-N 0 1 329.230 5.326 1 0 EKAFMN Clc1ccc(/C=C2\CCN3Cc4ccccc4N=C23)c(Cl)c1 ZINC000101030332 204000957 /nfs/dbraw/zinc/00/09/57/204000957.db2.gz URMKVDLYXNAKAF-UKTHLTGXSA-N 0 1 329.230 5.326 1 0 EKAFMN Clc1ccc(Nc2nc3ccccc3c3[nH]cnc32)cc1Cl ZINC000101048120 219115282 /nfs/dbraw/zinc/11/52/82/219115282.db2.gz DHCUNWGYHLYCAF-UHFFFAOYSA-N 0 1 329.190 5.113 1 0 EKAFMN Cc1ccc(Nc2nc3ccccc3c3[nH]c(C4CCCC4)nc32)cc1 ZINC000101050173 204001240 /nfs/dbraw/zinc/00/12/40/204001240.db2.gz WXNNVWNRFVWROJ-UHFFFAOYSA-N 0 1 342.446 5.772 1 0 EKAFMN Fc1ccc(C(F)(F)F)cc1-c1csc(Nc2ccncc2)n1 ZINC000103229174 219272588 /nfs/dbraw/zinc/27/25/88/219272588.db2.gz JCHBLXBIIQXFLJ-UHFFFAOYSA-N 0 1 339.317 5.107 1 0 EKAFMN