smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(Br)cc3)C2)c1=O ZINC000101764784 557298403 /nfs/dbraw/zinc/29/84/03/557298403.db2.gz SCXTXKAHGRENQF-CQSZACIVSA-N 0 2 447.289 2.278 50 30 IEEALN C=CCn1c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=O ZINC000101764784 557298405 /nfs/dbraw/zinc/29/84/05/557298405.db2.gz SCXTXKAHGRENQF-CQSZACIVSA-N 0 2 447.289 2.278 50 30 IEEALN Cc1c(NC(=S)NN=Cc2cc([N+](=O)[O-])ccc2O)c(=O)n(-c2ccccc2)n1C ZINC000001908140 562925372 /nfs/dbraw/zinc/92/53/72/562925372.db2.gz FRJRBJBDBBYDHS-RGVLZGJSSA-N 0 2 426.458 2.419 50 30 IEEALN COc1cc([C@@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc(OC)c1OC ZINC000067320966 522934272 /nfs/dbraw/zinc/93/42/72/522934272.db2.gz GWRQHZGYLBETQS-CJNGLKHVSA-N 0 2 439.472 2.010 50 30 IEEALN COc1cc([C@@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)C2C#N)cc(OC)c1OC ZINC000067320966 522934301 /nfs/dbraw/zinc/93/43/01/522934301.db2.gz GWRQHZGYLBETQS-CJNGLKHVSA-N 0 2 439.472 2.010 50 30 IEEALN Cc1noc(C)c1S(=O)(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000012541577 557246663 /nfs/dbraw/zinc/24/66/63/557246663.db2.gz UWDVFCQNWCKNRF-UHFFFAOYSA-N 0 2 426.520 2.343 50 30 IEEALN COCc1cc(C)nc(NN=CC2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c1C#N ZINC000101350924 557280206 /nfs/dbraw/zinc/28/02/06/557280206.db2.gz NPSFBQVIOSSRGM-YSURURNPSA-N 0 2 434.456 2.016 50 30 IEEALN C=CCCOc1ccc(-c2nnc(CCC(=O)NC[C@H]3CCCO3)c(=O)[nH]2)cc1OC ZINC000034767486 518709294 /nfs/dbraw/zinc/70/92/94/518709294.db2.gz GMEAJOBYQQCKDJ-MRXNPFEDSA-N 0 2 428.489 2.436 50 30 IEEALN N#CCC[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000033006884 556655647 /nfs/dbraw/zinc/65/56/47/556655647.db2.gz WHKHXYYSHIBKSG-UHFFFAOYSA-N 0 2 432.477 2.360 50 30 IEEALN O=C(CC1S/C(=N/N=C/c2ccccc2[N+](=O)[O-])NC1=O)Nc1ccccc1[N+](=O)[O-] ZINC000018193140 557247038 /nfs/dbraw/zinc/24/70/38/557247038.db2.gz CAOLTHYMQUGYIN-RPJLVFAOSA-N 0 2 442.413 2.453 50 30 IEEALN O=C(C[C@@H]1S/C(=N/N=C/c2ccccc2[N+](=O)[O-])NC1=O)Nc1ccccc1[N+](=O)[O-] ZINC000018193140 557247041 /nfs/dbraw/zinc/24/70/41/557247041.db2.gz CAOLTHYMQUGYIN-RPJLVFAOSA-N 0 2 442.413 2.453 50 30 IEEALN C=CCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@H](c3ccc(Br)cc3)C2)c1=O ZINC000101764778 557298302 /nfs/dbraw/zinc/29/83/02/557298302.db2.gz SCXTXKAHGRENQF-AWEZNQCLSA-N 0 2 447.289 2.278 50 30 IEEALN C=CCn1c(O)c(C2=NN(C(=O)CC)[C@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=O ZINC000101764778 557298304 /nfs/dbraw/zinc/29/83/04/557298304.db2.gz SCXTXKAHGRENQF-AWEZNQCLSA-N 0 2 447.289 2.278 50 30 IEEALN CC(C)CC12CN3CC(C[N@H+](C1)CC3)C2=N/N=C1\C2CN3CC1(CC(C)C)C[NH+](C2)CC3 ZINC000252327552 568902735 /nfs/dbraw/zinc/90/27/35/568902735.db2.gz VGMKHHQIRDHPRP-BCYWNMDCSA-N 0 2 440.680 2.370 50 30 IEEALN C[NH+]=C(Nc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000008396314 569463265 /nfs/dbraw/zinc/46/32/65/569463265.db2.gz BRAAOBUYJNEWEB-MRXNPFEDSA-N 0 2 427.438 2.386 50 30 IEEALN C=CCOc1ccc(-c2nnc(CCC(=O)N3CCN(C(=O)OCC)CC3)c(=O)[nH]2)cc1 ZINC000034762810 555904852 /nfs/dbraw/zinc/90/48/52/555904852.db2.gz SAMPPZYHHILPJX-UHFFFAOYSA-N 0 2 441.488 2.042 50 30 IEEALN COc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH+](CCC#N)CC3)cc2C(=O)[O-])cc1 ZINC000033006902 556655682 /nfs/dbraw/zinc/65/56/82/556655682.db2.gz LVNPEIRYMUSOPM-UHFFFAOYSA-N 0 2 444.513 2.230 50 30 IEEALN COc1cc([C@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc(OC)c1OC ZINC000067320969 522969681 /nfs/dbraw/zinc/96/96/81/522969681.db2.gz GWRQHZGYLBETQS-CZUORRHYSA-N 0 2 439.472 2.010 50 30 IEEALN COc1cc([C@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)C2C#N)cc(OC)c1OC ZINC000067320969 522969695 /nfs/dbraw/zinc/96/96/95/522969695.db2.gz GWRQHZGYLBETQS-CZUORRHYSA-N 0 2 439.472 2.010 50 30 IEEALN COc1ccc(NC(=O)CC2SC(=NN=Cc3ccc(O)c(OC)c3)NC2=O)cc1 ZINC000252678930 569210656 /nfs/dbraw/zinc/21/06/56/569210656.db2.gz HTGLLVWIDXWDAA-QGZVFWFLSA-N 0 2 428.470 2.360 50 30 IEEALN COc1ccc(NC(=O)C[C@H]2SC(=NN=Cc3ccc(O)c(OC)c3)NC2=O)cc1 ZINC000252678930 569210658 /nfs/dbraw/zinc/21/06/58/569210658.db2.gz HTGLLVWIDXWDAA-QGZVFWFLSA-N 0 2 428.470 2.360 50 30 IEEALN COc1cc([C@@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc(OC)c1OC ZINC000067320972 522934454 /nfs/dbraw/zinc/93/44/54/522934454.db2.gz GWRQHZGYLBETQS-BBRMVZONSA-N 0 2 439.472 2.010 50 30 IEEALN COc1cc([C@@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)C2C#N)cc(OC)c1OC ZINC000067320972 522934470 /nfs/dbraw/zinc/93/44/70/522934470.db2.gz GWRQHZGYLBETQS-BBRMVZONSA-N 0 2 439.472 2.010 50 30 IEEALN O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102498253 557336741 /nfs/dbraw/zinc/33/67/41/557336741.db2.gz UHOHETUAPRQXIK-LFVOPCPISA-N 0 2 441.440 2.332 50 30 IEEALN COc1cc([C@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc(OC)c1OC ZINC000067320974 522970179 /nfs/dbraw/zinc/97/01/79/522970179.db2.gz GWRQHZGYLBETQS-XJKSGUPXSA-N 0 2 439.472 2.010 50 30 IEEALN COc1cc([C@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)C2C#N)cc(OC)c1OC ZINC000067320974 522970189 /nfs/dbraw/zinc/97/01/89/522970189.db2.gz GWRQHZGYLBETQS-XJKSGUPXSA-N 0 2 439.472 2.010 50 30 IEEALN C[NH+]=C(Nc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000013370841 523668773 /nfs/dbraw/zinc/66/87/73/523668773.db2.gz BRAAOBUYJNEWEB-INIZCTEOSA-N 0 2 427.438 2.386 50 30 IEEALN O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102498263 557336630 /nfs/dbraw/zinc/33/66/30/557336630.db2.gz UHOHETUAPRQXIK-WOOAAIBNSA-N 0 2 441.440 2.332 50 30 IEEALN N#Cc1c(=O)[nH]c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccccc1 ZINC000002751141 562930080 /nfs/dbraw/zinc/93/00/80/562930080.db2.gz AVLZXGPNSNUAOM-UHFFFAOYSA-N 0 2 441.494 2.099 50 30 IEEALN Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)N=C(O)NC3CCCCC3)cc2)cn1 ZINC000000537795 555510380 /nfs/dbraw/zinc/51/03/80/555510380.db2.gz ZJJXGWJIGJFDTL-UHFFFAOYSA-N 0 2 445.545 2.283 50 30 fda IEEALN C#CCOc1c(Br)cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OCC ZINC000009234699 568818468 /nfs/dbraw/zinc/81/84/68/568818468.db2.gz PVGRLKZKJRQLIS-AATRIKPKSA-N 0 2 436.218 2.315 50 30 IEEALN COC(=O)[C@@H](NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)c1ccccc1 ZINC000012417388 523609709 /nfs/dbraw/zinc/60/97/09/523609709.db2.gz KAORSIRPTDKTBL-IBGZPJMESA-N 0 2 434.477 2.431 50 30 IEEALN O=C(CC1S/C(=N/N=C/c2ccccc2[N+](=O)[O-])NC1=O)Nc1ccccc1[N+](=O)[O-] ZINC000018193137 557246948 /nfs/dbraw/zinc/24/69/48/557246948.db2.gz CAOLTHYMQUGYIN-GDXCHIGESA-N 0 2 442.413 2.453 50 30 IEEALN O=C(C[C@H]1S/C(=N/N=C/c2ccccc2[N+](=O)[O-])NC1=O)Nc1ccccc1[N+](=O)[O-] ZINC000018193137 557246952 /nfs/dbraw/zinc/24/69/52/557246952.db2.gz CAOLTHYMQUGYIN-GDXCHIGESA-N 0 2 442.413 2.453 50 30 IEEALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)nc(OC)n1 ZINC000001746634 568904154 /nfs/dbraw/zinc/90/41/54/568904154.db2.gz AFHQMNUVRYNVTI-UHFFFAOYSA-N 0 2 439.453 2.419 50 30 IEEALN N#CCCN(CCC#N)C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000021226685 526455385 /nfs/dbraw/zinc/45/53/85/526455385.db2.gz NQUBRSJGHKUCJR-UHFFFAOYSA-N 0 2 446.510 2.362 50 30 IEEALN CC(C)=C1Oc2c(ccc(O)c2CN2CCCN(S(=O)(=O)N3CCCCC3)CC2)C1=O ZINC000218485233 557202695 /nfs/dbraw/zinc/20/26/95/557202695.db2.gz OPGPXFANEAZFTF-UHFFFAOYSA-N 0 2 449.573 2.500 50 30 IEEALN Cc1n[nH]c(=S)n(N=Cc2cc(Br)c(O)c(Br)c2O)c1=O ZINC000008763725 569474578 /nfs/dbraw/zinc/47/45/78/569474578.db2.gz ICCUQTAAGJHIJK-LZWSPWQCSA-N 0 2 436.085 2.428 50 30 IEEALN COC(=O)[C@H](NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)c1ccccc1 ZINC000012417386 523916351 /nfs/dbraw/zinc/91/63/51/523916351.db2.gz KAORSIRPTDKTBL-LJQANCHMSA-N 0 2 434.477 2.431 50 30 IEEALN Oc1c(I)cc(I)cc1C=Nc1c[nH]nn1 ZINC000008951352 569489864 /nfs/dbraw/zinc/48/98/64/569489864.db2.gz PZHLCQVUIMADAE-KGVSQERTSA-N 0 2 439.982 2.470 50 30 IEEALN C=CCCOc1ccc(-c2nnc(CCC(=O)NC[C@@H]3CCCO3)c(=O)[nH]2)cc1OC ZINC000034767482 568867225 /nfs/dbraw/zinc/86/72/25/568867225.db2.gz GMEAJOBYQQCKDJ-INIZCTEOSA-N 0 2 428.489 2.436 50 30 IEEALN CC(=O)N1c2cc(Br)c(C)cc2C(=Nc2cccc3c(=O)[nH][nH]c(=O)c23)C1=O ZINC000252617379 569197677 /nfs/dbraw/zinc/19/76/77/569197677.db2.gz KRMLJJAUUHEQIX-UHFFFAOYSA-N 0 2 441.241 2.301 50 30 IEEALN C=CCn1c(=O)c2ccc(C(=O)Nc3nc(CN4CCOCC4)cs3)cc2[nH]c1=S ZINC000022701701 519196901 /nfs/dbraw/zinc/19/69/01/519196901.db2.gz ZKAJGVZHFNLVMN-UHFFFAOYSA-N 0 2 443.554 2.412 50 30 IEEALN CNC(=O)c1cc(C(=O)CSc2nc(-c3ccc(OC)cc3)c(C#N)c(=O)[nH]2)cn1C ZINC000032815471 556387957 /nfs/dbraw/zinc/38/79/57/556387957.db2.gz QHYXYOKMTBPMHR-UHFFFAOYSA-N 0 2 437.481 2.403 50 30 IEEALN COc1ccc(NC(=O)CC2SC(=NN=Cc3ccc(O)c(OC)c3)NC2=O)cc1 ZINC000252678929 569210671 /nfs/dbraw/zinc/21/06/71/569210671.db2.gz HTGLLVWIDXWDAA-KRWDZBQOSA-N 0 2 428.470 2.360 50 30 IEEALN COc1ccc(NC(=O)C[C@@H]2SC(=NN=Cc3ccc(O)c(OC)c3)NC2=O)cc1 ZINC000252678929 569210672 /nfs/dbraw/zinc/21/06/72/569210672.db2.gz HTGLLVWIDXWDAA-KRWDZBQOSA-N 0 2 428.470 2.360 50 30 IEEALN