smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)Cc2ccc(F)cc2)c1 ZINC000021534276 524185972 /nfs/dbraw/zinc/18/59/72/524185972.db2.gz DXDIMVRTEZCOPG-UHFFFAOYSA-N 0 1 433.549 2.455 10 0 IEAEMN C[NH+]1CCN(Nc2cnn(C34C[C@@H]5C[C@@H](CC(CC(=O)[O-])(C5)C3)C4)c(=O)c2Cl)CC1 ZINC000002339424 555769863 /nfs/dbraw/zinc/76/98/63/555769863.db2.gz PNSHCWJJOFMFOZ-XFKLWTPLSA-N 0 1 435.956 2.241 10 0 IEAEMN CCC[C@@H](C(=O)NC1=NN(C(C)=O)C2(CCN(C(=O)OC(C)(C)C)CC2)S1)N(C)C ZINC000408518128 557412373 /nfs/dbraw/zinc/41/23/73/557412373.db2.gz VJVJHWXEGYCXFM-HNNXBMFYSA-N 0 1 441.598 2.426 10 0 IEAEMN O=C(CCN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(F)cc1)N1CCNCC1 ZINC000021534353 526476224 /nfs/dbraw/zinc/47/62/24/526476224.db2.gz JKGLFSYOVOBQHJ-UHFFFAOYSA-N 0 1 439.940 2.492 10 0 IEAEMN O=C([O-])Cn1c(=O)n(CCC[N@H+]2CCc3ccccc3C2)c(=O)c2cc(Cl)ccc21 ZINC000073659186 527640735 /nfs/dbraw/zinc/64/07/35/527640735.db2.gz XYHBXFYZOPJAGC-UHFFFAOYSA-N 0 1 427.888 2.350 10 0 IEAEMN COc1ccc(C(=O)Nc2nccnc2C(=O)NC2CCN(Cc3cccn3C)CC2)cc1 ZINC000096281602 569390043 /nfs/dbraw/zinc/39/00/43/569390043.db2.gz CRRMOYWQSDEVKH-UHFFFAOYSA-N 0 1 448.527 2.470 10 0 IEAEMN Cc1c(C(=O)NC[C@H]2CCCO2)nnn1-c1cccc2c1CCN(Cc1ccncc1)C2 ZINC000070021181 569528814 /nfs/dbraw/zinc/52/88/14/569528814.db2.gz VQWJMFCSBOAHFL-HXUWFJFHSA-N 0 1 432.528 2.438 10 0 IEAEMN CN(CCN1CCc2ccccc2C1)C(=O)C[C@H]1C(=O)NCCN1C/C=C/c1ccccc1 ZINC000012430752 522839153 /nfs/dbraw/zinc/83/91/53/522839153.db2.gz GXSCVWDRIRELCN-HJKZNEBBSA-N 0 1 446.595 2.407 10 0 IEAEMN O=C([O-])COc1cc(-c2cccnc2)nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000073709420 527616000 /nfs/dbraw/zinc/61/60/00/527616000.db2.gz DQQODMMWFFOKRH-UHFFFAOYSA-N 0 1 449.467 2.053 10 0 IEAEMN COc1ccc2c(c1OC)[C@@]13CCN(C)[C@@]14C[C@@H]2O[C@]4(OC)[C@@H](OC)[C@@H](OC(C)=O)C3 ZINC000096023774 557294190 /nfs/dbraw/zinc/29/41/90/557294190.db2.gz SCWUZSBREAMJGL-GMNINMNUSA-N 0 1 433.501 2.184 10 0 biogenic IEAEMN CN(CCN1CCc2ccccc2C1)C(=O)C[C@@H]1C(=O)NCCN1C/C=C/c1ccccc1 ZINC000012430753 522839359 /nfs/dbraw/zinc/83/93/59/522839359.db2.gz GXSCVWDRIRELCN-CZNRWDAFSA-N 0 1 446.595 2.407 10 0 IEAEMN CCCN(CCC)Cc1c(C(=O)NN=C/C(C)=C\c2ccco2)nnn1-c1nonc1N ZINC000015935228 563018620 /nfs/dbraw/zinc/01/86/20/563018620.db2.gz QZAKIHCFBWFSFX-QNKGQHBXSA-N 0 1 441.496 2.267 10 0 IEAEMN COCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1=O ZINC000006296495 193896664 /nfs/dbraw/zinc/89/66/64/193896664.db2.gz UZBLRFNGCPWRRD-UHFFFAOYSA-N 0 1 441.509 2.046 10 0 IEAEMN O=C(CCc1cccs1)N1CCOc2ccc(CN3CCN(CCO)CC3)cc2C1 ZINC000022853525 526623868 /nfs/dbraw/zinc/62/38/68/526623868.db2.gz RIKDJIPPDFFUKX-UHFFFAOYSA-N 0 1 429.586 2.212 10 0 IEAEMN Cc1ccnc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)ccc2C)c1 ZINC000065318842 556915698 /nfs/dbraw/zinc/91/56/98/556915698.db2.gz BUQJGWSTZHTLFD-UHFFFAOYSA-N 0 1 427.486 2.785 10 0 IEAEMN O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O ZINC000000603702 562918706 /nfs/dbraw/zinc/91/87/06/562918706.db2.gz DIDKWCOCQJWMDJ-UHFFFAOYSA-N 0 1 430.461 2.335 10 0 in-vitro IEAEMN Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nc(-c3cncnc3)no2)CC1 ZINC000029043014 563072326 /nfs/dbraw/zinc/07/23/26/563072326.db2.gz RLGUCCZWVKUSEZ-UHFFFAOYSA-N 0 1 441.923 2.431 10 0 IEAEMN Cc1cccc2nc(CCNC(=O)C[C@@H]3C(=O)NCCN3Cc3cccc(F)c3F)[nH]c21 ZINC000015070869 568635615 /nfs/dbraw/zinc/63/56/15/568635615.db2.gz IAARWCWOOXCMIH-GOSISDBHSA-N 0 1 441.482 2.199 10 0 IEAEMN COc1ccc(CN2c3cc(C(=O)NCCN4CCN(C)CC4)ccc3OC[C@@H]2C)cc1 ZINC000040455634 569506521 /nfs/dbraw/zinc/50/65/21/569506521.db2.gz PTCHAVOMTGFCCH-IBGZPJMESA-N 0 1 438.572 2.460 10 0 IEAEMN Cc1c[nH]c(CCNC(=O)C[C@@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)n1 ZINC000012446298 526000157 /nfs/dbraw/zinc/00/01/57/526000157.db2.gz NFBMBDHBEYVPMQ-HSZRJFAPSA-N 0 1 445.567 2.399 10 0 IEAEMN Cc1ccc(C)c(S(=O)(=O)[N-]c2cnc(N3CC[NH2+]CC3)c(C(=O)N3CCCC3)c2)c1 ZINC000065025189 569090408 /nfs/dbraw/zinc/09/04/08/569090408.db2.gz ZEGSINIUAHNBLH-UHFFFAOYSA-N 0 1 443.573 2.145 10 0 IEAEMN COc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)Nc2ccccc2)N3C)cc1 ZINC000035442472 524037586 /nfs/dbraw/zinc/03/75/86/524037586.db2.gz UXWYYURZKMFVAK-FJIJXJHWSA-N 0 1 436.556 2.487 10 0 IEAEMN COc1cccc(CN(CCC(=O)N2CCNCC2)C(=O)c2cccc(NC(C)=O)c2)c1 ZINC000035421862 525922193 /nfs/dbraw/zinc/92/21/93/525922193.db2.gz HIXSOILJCKJOQF-UHFFFAOYSA-N 0 1 438.528 2.118 10 0 IEAEMN Cc1c[nH]c(CCNC(=O)C[C@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)n1 ZINC000012446295 525999971 /nfs/dbraw/zinc/99/99/71/525999971.db2.gz NFBMBDHBEYVPMQ-QHCPKHFHSA-N 0 1 445.567 2.399 10 0 IEAEMN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N(CC)CCN(C)C)c21 ZINC000004758118 568791486 /nfs/dbraw/zinc/79/14/86/568791486.db2.gz METKJPAYUFXMLQ-UHFFFAOYSA-N 0 1 432.384 2.320 10 0 IEAEMN CC(=O)N1CCC[N@@H+](CC[C@H]2CN(C(=O)Cc3cccs3)CC[C@H]2CC(=O)[O-])CC1 ZINC000012481105 519527867 /nfs/dbraw/zinc/52/78/67/519527867.db2.gz IAZIYPWQXNPJNA-OALUTQOASA-N 0 1 435.590 2.174 10 0 biogenic IEAEMN COc1cc(CN2CCc3nnc(CNC(=O)c4cccc(F)c4)n3CC2)cc(OC)c1 ZINC000014881839 522397852 /nfs/dbraw/zinc/39/78/52/522397852.db2.gz ZUROIWUAURGSPZ-UHFFFAOYSA-N 0 1 439.491 2.423 10 0 IEAEMN NC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(C/C=C/c3ccco3)CC2)C1=O ZINC000014537648 557340486 /nfs/dbraw/zinc/34/04/86/557340486.db2.gz NPTNFDLIGWJRJI-XBXARRHUSA-N 0 1 436.512 2.120 10 0 IEAEMN Cc1c(C(=O)NC[C@@H]2CCCO2)nnn1-c1cccc2c1CCN(Cc1ccncc1)C2 ZINC000070021178 569528835 /nfs/dbraw/zinc/52/88/35/569528835.db2.gz VQWJMFCSBOAHFL-FQEVSTJZSA-N 0 1 432.528 2.438 10 0 IEAEMN O=C(c1nn(Cc2ccccn2)c2c1CN(C1Cc3ccccc3C1)CC2)N1CCOCC1 ZINC000020601449 526927140 /nfs/dbraw/zinc/92/71/40/526927140.db2.gz HTPXRFQTLCCYDC-UHFFFAOYSA-N 0 1 443.551 2.324 10 0 IEAEMN COc1ccc2c(c1OC)[C@@]13CCN(C)[C@@]14C[C@@H]2O[C@@]4(OC)[C@@H](OC)[C@@H](OC(C)=O)C3 ZINC000238751968 569188727 /nfs/dbraw/zinc/18/87/27/569188727.db2.gz SCWUZSBREAMJGL-XYNXPQAZSA-N 0 1 433.501 2.184 10 0 IEAEMN O=C([O-])C[C@@H]1CCN(C(=O)C2CCC2)C[C@@H]1CC[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000012480847 527628289 /nfs/dbraw/zinc/62/82/89/527628289.db2.gz XJBFQDJFGPWTOD-ZIBCJSCZSA-N 0 1 441.572 2.397 10 0 IEAEMN O=C([O-])COc1cc(-c2ccncc2)nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000073709428 527616437 /nfs/dbraw/zinc/61/64/37/527616437.db2.gz OPCAYTAHHMTGOO-UHFFFAOYSA-N 0 1 449.467 2.053 10 0 IEAEMN CCC[C@H](C(=O)NC1=NN(C(C)=O)C2(CCN(C(=O)OC(C)(C)C)CC2)S1)N(C)C ZINC000408518129 557412354 /nfs/dbraw/zinc/41/23/54/557412354.db2.gz VJVJHWXEGYCXFM-OAHLLOKOSA-N 0 1 441.598 2.426 10 0 IEAEMN CC[N@@H+]1CCC[C@H]1CNC(=O)c1c([O-])c(I)cc(OC)c1OC ZINC000026379848 563031381 /nfs/dbraw/zinc/03/13/81/563031381.db2.gz BKJGKGPGPACEQW-JTQLQIEISA-N 0 1 434.274 2.228 10 0 IEAEMN CC[N@H+]1CCC[C@H]1CNC(=O)c1c([O-])c(I)cc(OC)c1OC ZINC000026379848 563031383 /nfs/dbraw/zinc/03/13/83/563031383.db2.gz BKJGKGPGPACEQW-JTQLQIEISA-N 0 1 434.274 2.228 10 0 IEAEMN Cc1cccc2nc(CCNC(=O)C[C@H]3C(=O)NCCN3Cc3cccc(F)c3F)[nH]c21 ZINC000015070867 568635825 /nfs/dbraw/zinc/63/58/25/568635825.db2.gz IAARWCWOOXCMIH-SFHVURJKSA-N 0 1 441.482 2.199 10 0 IEAEMN COc1ccc(CN2c3cc(C(=O)NCCN4CCN(C)CC4)ccc3OC[C@H]2C)cc1 ZINC000040455631 569506571 /nfs/dbraw/zinc/50/65/71/569506571.db2.gz PTCHAVOMTGFCCH-LJQANCHMSA-N 0 1 438.572 2.460 10 0 IEAEMN