smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1noc(C)c1CO[C@H]1CCOC[C@H]1NC(=O)c1ncn[nH]1 ZINC000218381127 395842001 /nfs/dbraw/zinc/84/20/01/395842001.db2.gz IAUQQOOYSOHUDW-NEPJUHHUSA-N 0 1 321.337 0.514 50 70 DCIAMN Cc1noc(C)c1CO[C@H]1CCOC[C@H]1NC(=O)c1nc[nH]n1 ZINC000218381127 395842005 /nfs/dbraw/zinc/84/20/05/395842005.db2.gz IAUQQOOYSOHUDW-NEPJUHHUSA-N 0 1 321.337 0.514 50 70 DCIAMN CN(C)C(=O)NCC(=O)NCCc1nnc(-c2ccccc2)[nH]1 ZINC000218084287 395841362 /nfs/dbraw/zinc/84/13/62/395841362.db2.gz JQIUZBSHCWWZBY-UHFFFAOYSA-N 0 1 316.365 0.402 50 70 DCIAMN O=C(NCCc1cnc[nH]1)[C@H](Cc1ccccc1)n1cnnn1 ZINC000218147771 395841552 /nfs/dbraw/zinc/84/15/52/395841552.db2.gz ZBDXPHJWDKJQRE-AWEZNQCLSA-N 0 1 311.349 0.539 50 70 DCIAMN OC[C@H](O)c1cc2n(n1)CC[N@@H+](CCCc1cccnc1)C2 ZINC000217380894 395838592 /nfs/dbraw/zinc/83/85/92/395838592.db2.gz SMIPWUGYVPQOMR-INIZCTEOSA-N 0 1 302.378 0.752 50 70 DCIAMN OC[C@H](O)c1cc2n(n1)CCN(CCCc1cccnc1)C2 ZINC000217380894 395838594 /nfs/dbraw/zinc/83/85/94/395838594.db2.gz SMIPWUGYVPQOMR-INIZCTEOSA-N 0 1 302.378 0.752 50 70 DCIAMN COC(=O)N[C@H](C)C(=O)NCc1n[nH]c(-c2ccncc2)n1 ZINC000218544979 333393864 /nfs/dbraw/zinc/39/38/64/333393864.db2.gz BLUIEJMCYCVDNH-MRVPVSSYSA-N 0 1 304.310 0.227 50 70 DCIAMN Cn1c2ccccc2cc(CN2CCN(CCO)CC2)c1=O ZINC000218771092 545940528 /nfs/dbraw/zinc/94/05/28/545940528.db2.gz SEZZXZATWHRXND-UHFFFAOYSA-N 0 1 301.390 0.648 50 70 DCIAMN O=C(Cn1cnc2ccsc2c1=O)NCCc1cnc[nH]1 ZINC000218372400 395841939 /nfs/dbraw/zinc/84/19/39/395841939.db2.gz JDWWIILHACBLKR-UHFFFAOYSA-N 0 1 303.347 0.540 50 70 DCIAMN Nc1nnnn1CC(=O)NCc1nc2ccc(Cl)cc2[nH]1 ZINC000217199655 416327627 /nfs/dbraw/zinc/32/76/27/416327627.db2.gz WBKSVIXKCJPRAW-UHFFFAOYSA-N 0 1 306.717 0.101 50 70 DCIAMN NC(=O)c1cccc(N2CCN(Cc3ccco3)C[C@@H](O)C2)n1 ZINC000216930761 395837543 /nfs/dbraw/zinc/83/75/43/395837543.db2.gz PNLSUOJGOXEVAF-GFCCVEGCSA-N 0 1 316.361 0.457 50 70 DCIAMN CCS(=O)(=O)[C@@H](C)C(=O)N1CCC(c2nc[nH]n2)CC1 ZINC000217988797 395840334 /nfs/dbraw/zinc/84/03/34/395840334.db2.gz QUEDCJKFRBOZCU-VIFPVBQESA-N 0 1 300.384 0.334 50 70 DCIAMN CC(C)Cc1cc(CN2CCn3nc([C@H](O)CO)cc3C2)n[nH]1 ZINC000218145189 395841411 /nfs/dbraw/zinc/84/14/11/395841411.db2.gz OABXYZCYTKBFDC-MRXNPFEDSA-N 0 1 319.409 0.846 50 70 DCIAMN Cc1cc(C(=O)N2CC[C@@H](N3CCN(C)CC3)C2)nc(C)n1 ZINC000217087940 280334265 /nfs/dbraw/zinc/33/42/65/280334265.db2.gz UPAWUNKADXZPRK-CQSZACIVSA-N 0 1 303.410 0.555 50 70 DCIAMN OC[C@@H](O)c1cc2n(n1)CC[N@@H+](CCCc1cccnc1)C2 ZINC000217380800 395838410 /nfs/dbraw/zinc/83/84/10/395838410.db2.gz SMIPWUGYVPQOMR-MRXNPFEDSA-N 0 1 302.378 0.752 50 70 DCIAMN OC[C@@H](O)c1cc2n(n1)CCN(CCCc1cccnc1)C2 ZINC000217380800 395838411 /nfs/dbraw/zinc/83/84/11/395838411.db2.gz SMIPWUGYVPQOMR-MRXNPFEDSA-N 0 1 302.378 0.752 50 70 DCIAMN CN(C)c1ncc(Br)cc1C(=O)N1CCNCC1 ZINC000159441387 396068428 /nfs/dbraw/zinc/06/84/28/396068428.db2.gz MBKWYPSEPUGGAO-UHFFFAOYSA-N 0 1 313.199 0.956 50 70 DCIAMN O=C(N[C@@H]1CCOC[C@H]1OCc1cscn1)c1ncn[nH]1 ZINC000218552210 333393675 /nfs/dbraw/zinc/39/36/75/333393675.db2.gz JSSQWLIJDSZYSU-NXEZZACHSA-N 0 1 309.351 0.365 50 70 DCIAMN O=C(N[C@@H]1CCOC[C@H]1OCc1cscn1)c1nc[nH]n1 ZINC000218552210 333393677 /nfs/dbraw/zinc/39/36/77/333393677.db2.gz JSSQWLIJDSZYSU-NXEZZACHSA-N 0 1 309.351 0.365 50 70 DCIAMN CCN1C[C@H](NC(=O)c2nnc3nc(C)cc(C)n32)[C@@H](OC)C1 ZINC000218770960 545940836 /nfs/dbraw/zinc/94/08/36/545940836.db2.gz HCMVMHBEANUVTP-RYUDHWBXSA-N 0 1 318.381 0.190 50 70 DCIAMN Cn1c(CO)nnc1[C@H]1CCCN(C(=O)CN2CCCC2)C1 ZINC000217784944 395840618 /nfs/dbraw/zinc/84/06/18/395840618.db2.gz JJPOVCNRWHQESZ-LBPRGKRZSA-N 0 1 307.398 0.109 50 70 DCIAMN CSc1ncccc1C(=O)N1CCN(Cc2nnc[nH]2)CC1 ZINC000217375746 395838581 /nfs/dbraw/zinc/83/85/81/395838581.db2.gz KUBPNQJWKKDLJN-UHFFFAOYSA-N 0 1 318.406 0.880 50 70 DCIAMN CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)CN1CCOCC1 ZINC000218253756 395841996 /nfs/dbraw/zinc/84/19/96/395841996.db2.gz RZIKKFVHKJKPSV-UHFFFAOYSA-N 0 1 306.341 0.993 50 70 DCIAMN CCN1CCN(CC(=O)NCCc2nncn2C(C)C)CC1 ZINC000218279054 395842324 /nfs/dbraw/zinc/84/23/24/395842324.db2.gz DRZCKJLQJWPKOH-UHFFFAOYSA-N 0 1 308.430 0.155 50 70 DCIAMN Cc1nc(N2CCN(Cc3c[nH]nn3)C[C@@H](O)C2)sc1C ZINC000217679923 395839988 /nfs/dbraw/zinc/83/99/88/395839988.db2.gz MGIISJZOBXYRFF-GFCCVEGCSA-N 0 1 308.411 0.561 50 70 DCIAMN C[C@@H](CCC(=O)NCCSc1nc[nH]n1)N1CCOCC1 ZINC000218311934 395842065 /nfs/dbraw/zinc/84/20/65/395842065.db2.gz LQPCBHBPOVTOBQ-NSHDSACASA-N 0 1 313.427 0.514 50 70 DCIAMN Cc1n[nH]c(C2CC2)c1C(=O)N1CCn2nc(CO)cc2C1 ZINC000217790700 395840753 /nfs/dbraw/zinc/84/07/53/395840753.db2.gz HHDOXSNVYZDNAM-UHFFFAOYSA-N 0 1 301.350 0.940 50 70 DCIAMN O=C(NCCN1CCC(O)CC1)[C@@H](O)c1ccc(Cl)cc1 ZINC000217342458 395838659 /nfs/dbraw/zinc/83/86/59/395838659.db2.gz BRGHILWDMNOARK-AWEZNQCLSA-N 0 1 312.797 0.946 50 70 DCIAMN O=C(N[C@H]1[C@H]2CCO[C@H]2[C@@H]1[NH+]1CCCC1)c1ncccc1[O-] ZINC000218281968 284265410 /nfs/dbraw/zinc/26/54/10/284265410.db2.gz ZLPUNWPUXBWSLN-DZGBDDFRSA-N 0 1 303.362 0.769 50 70 DCIAMN Cc1nc(N2CCN(Cc3cc(C4CC4)[nH]n3)C[C@@H](O)C2)no1 ZINC000217537148 395839474 /nfs/dbraw/zinc/83/94/74/395839474.db2.gz PTZDLYNVJODBCH-CYBMUJFWSA-N 0 1 318.381 0.662 50 70 DCIAMN O=C(CN1C(=O)CNC1=O)NCc1nc2ccc(Cl)cc2[nH]1 ZINC000217145917 563713055 /nfs/dbraw/zinc/71/30/55/563713055.db2.gz LJYBOMDLENOJBJ-UHFFFAOYSA-N 0 1 321.724 0.384 50 70 DCIAMN CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)Cc1nc2ccccc2[nH]1 ZINC000218268952 395842299 /nfs/dbraw/zinc/84/22/99/395842299.db2.gz LOWFIAGKLZULEE-ITDAGMBRSA-N 0 1 314.389 0.939 50 70 DCIAMN O=C(CN1CCOC1=O)NCc1n[nH]c(-c2ccccc2)n1 ZINC000217188170 416327645 /nfs/dbraw/zinc/32/76/45/416327645.db2.gz QWHYSPNHVQITLZ-UHFFFAOYSA-N 0 1 301.306 0.540 50 70 DCIAMN O=C(CN1CCOC1=O)NCc1nc(-c2ccccc2)n[nH]1 ZINC000217188170 416327646 /nfs/dbraw/zinc/32/76/46/416327646.db2.gz QWHYSPNHVQITLZ-UHFFFAOYSA-N 0 1 301.306 0.540 50 70 DCIAMN O[C@H]1CN(Cc2ccco2)CCN(c2ncnc3nc[nH]c32)C1 ZINC000216966824 275059155 /nfs/dbraw/zinc/05/91/55/275059155.db2.gz IPFZKMHFECTRMR-NSHDSACASA-N 0 1 314.349 0.629 50 70 DCIAMN CC(C)Cc1cc(CN2CCn3nc([C@@H](O)CO)cc3C2)n[nH]1 ZINC000218145116 395841608 /nfs/dbraw/zinc/84/16/08/395841608.db2.gz OABXYZCYTKBFDC-INIZCTEOSA-N 0 1 319.409 0.846 50 70 DCIAMN CCS(=O)(=O)c1ccc(F)c(C(=O)N2CCNCC2)c1 ZINC000159389691 396067639 /nfs/dbraw/zinc/06/76/39/396067639.db2.gz VMXPVQXYIDKCRI-UHFFFAOYSA-N 0 1 300.355 0.665 50 70 DCIAMN C[N@H+]1CCCN(CC(=O)N2CCC[C@@H](c3ncc[nH]3)C2)CC1 ZINC000216846945 416327393 /nfs/dbraw/zinc/32/73/93/416327393.db2.gz JPIMKDXJQCGSGV-CQSZACIVSA-N 0 1 305.426 0.753 50 70 DCIAMN O=C(COC[C@H]1CCCCO1)N1CCN(Cc2nnc[nH]2)CC1 ZINC000217008997 395837480 /nfs/dbraw/zinc/83/74/80/395837480.db2.gz MESMMZYKRUXDBM-CYBMUJFWSA-N 0 1 323.397 0.035 50 70 DCIAMN Nc1n[nH]c(C(=O)N[C@H]2COC[C@@H]2N2CCCCC2)c1Cl ZINC000218537375 333393887 /nfs/dbraw/zinc/39/38/87/333393887.db2.gz IGXOLTMENUTAJM-IUCAKERBSA-N 0 1 313.789 0.628 50 70 DCIAMN CCS(=O)(=O)Nc1ccc(C(=O)NCc2n[nH]c(C)n2)cc1 ZINC000217019951 395837911 /nfs/dbraw/zinc/83/79/11/395837911.db2.gz VYLPWASGUMCHGJ-UHFFFAOYSA-N 0 1 323.378 0.805 50 70 DCIAMN COCc1cccc(C(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2N(C)C)n1 ZINC000218203377 395842275 /nfs/dbraw/zinc/84/22/75/395842275.db2.gz PYQBHDASOZZSIY-FAAHXZRKSA-N 0 1 305.378 0.675 50 70 DCIAMN CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1nnc2n1CCCCC2 ZINC000218070721 416327602 /nfs/dbraw/zinc/32/76/02/416327602.db2.gz CNYWFFCPCKXQMP-YXCITZCRSA-N 0 1 319.409 0.452 50 70 DCIAMN CN1CC[N@@H+](C)C[C@@H]1CC(=O)NCCSc1ccccn1 ZINC000217122696 563713004 /nfs/dbraw/zinc/71/30/04/563713004.db2.gz BTETYZGKIYESGQ-ZDUSSCGKSA-N 0 1 308.451 0.926 50 70 DCIAMN CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)CN1C(=O)CNC1=O ZINC000217146796 563713328 /nfs/dbraw/zinc/71/33/28/563713328.db2.gz YDADYIZNRYWEFG-UHFFFAOYSA-N 0 1 319.296 0.212 50 70 DCIAMN Cc1cc(=O)[nH]c(NCCNC(=O)c2n[nH]c3ccccc32)n1 ZINC000217571243 395839163 /nfs/dbraw/zinc/83/91/63/395839163.db2.gz YWCXJLUMZQSAAJ-UHFFFAOYSA-N 0 1 312.333 0.797 50 70 DCIAMN OC[C@H](O)c1cc2n(n1)CCCN(CCc1cscn1)C2 ZINC000217901678 395840477 /nfs/dbraw/zinc/84/04/77/395840477.db2.gz MCKCBXQLYKDBSW-AWEZNQCLSA-N 0 1 308.407 0.814 50 70 DCIAMN CS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCNCC2)c1 ZINC000159397806 396067615 /nfs/dbraw/zinc/06/76/15/396067615.db2.gz GVLNWGQDUWEQEJ-UHFFFAOYSA-N 0 1 302.783 0.789 50 70 DCIAMN Cc1cc(C(=O)N2CC[C@H](N3CCN(C)CC3)C2)nc(C)n1 ZINC000217087964 280336613 /nfs/dbraw/zinc/33/66/13/280336613.db2.gz UPAWUNKADXZPRK-AWEZNQCLSA-N 0 1 303.410 0.555 50 70 DCIAMN O=C(COC[C@@H]1CCCCO1)N1CCN(Cc2nnc[nH]2)CC1 ZINC000217008988 395837287 /nfs/dbraw/zinc/83/72/87/395837287.db2.gz MESMMZYKRUXDBM-ZDUSSCGKSA-N 0 1 323.397 0.035 50 70 DCIAMN O=C(Cn1c(=O)oc2ccccc21)NCCSc1cn[nH]n1 ZINC000218507805 395843158 /nfs/dbraw/zinc/84/31/58/395843158.db2.gz OWDHQGUXGMPGGY-UHFFFAOYSA-N 0 1 319.346 0.621 50 70 DCIAMN OC[C@@H](O)c1cc2n(n1)CCCN(CCc1cscn1)C2 ZINC000217901623 395840489 /nfs/dbraw/zinc/84/04/89/395840489.db2.gz MCKCBXQLYKDBSW-CQSZACIVSA-N 0 1 308.407 0.814 50 70 DCIAMN O=C(NCCN1CCC(O)CC1)[C@H](O)c1ccc(Cl)cc1 ZINC000217342536 395838492 /nfs/dbraw/zinc/83/84/92/395838492.db2.gz BRGHILWDMNOARK-CQSZACIVSA-N 0 1 312.797 0.946 50 70 DCIAMN CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1cc(C(F)(F)F)n[nH]1 ZINC000218550856 333393847 /nfs/dbraw/zinc/39/38/47/333393847.db2.gz JWUDDKGMPWBMFS-PZNDFVKQSA-N 0 1 318.299 0.876 50 70 DCIAMN COCc1cc(CNC(=O)c2cc(C(C)C)nc(N)n2)n[nH]1 ZINC000218275439 395842150 /nfs/dbraw/zinc/84/21/50/395842150.db2.gz FWQIOAUJVOUQTK-UHFFFAOYSA-N 0 1 304.354 0.982 50 70 DCIAMN CCOCC[N@H+]1CCN(Cc2cc(C3CC3)[nH]n2)C[C@@H](O)C1 ZINC000217424813 395838503 /nfs/dbraw/zinc/83/85/03/395838503.db2.gz FBBPLNOZNUXCSV-HNNXBMFYSA-N 0 1 308.426 0.802 50 70 DCIAMN Cc1ccc(O[C@H]2COCC[C@H]2NC(=O)c2ncn[nH]2)cn1 ZINC000218763187 545940816 /nfs/dbraw/zinc/94/08/16/545940816.db2.gz ALWAPMLIYXWVIL-NEPJUHHUSA-N 0 1 303.322 0.474 50 70 DCIAMN Cc1ccc(O[C@H]2COCC[C@H]2NC(=O)c2nnc[nH]2)cn1 ZINC000218763187 545940821 /nfs/dbraw/zinc/94/08/21/545940821.db2.gz ALWAPMLIYXWVIL-NEPJUHHUSA-N 0 1 303.322 0.474 50 70 DCIAMN CN(Cc1cc(C2CC2)[nH]n1)C(=O)CCn1ccc(=O)[nH]c1=O ZINC000217754754 395840961 /nfs/dbraw/zinc/84/09/61/395840961.db2.gz WHWFYNZONABLPW-UHFFFAOYSA-N 0 1 317.349 0.186 50 70 DCIAMN C[C@H](CCC(=O)NCCSc1nc[nH]n1)N1CCOCC1 ZINC000218311991 395842380 /nfs/dbraw/zinc/84/23/80/395842380.db2.gz LQPCBHBPOVTOBQ-LLVKDONJSA-N 0 1 313.427 0.514 50 70 DCIAMN O=C(c1cnc2ccccc2n1)N1CCN(Cc2nnc[nH]2)CC1 ZINC000218449303 395842699 /nfs/dbraw/zinc/84/26/99/395842699.db2.gz YCSXSIKWDYIAKU-UHFFFAOYSA-N 0 1 323.360 0.706 50 70 DCIAMN Nc1n[nH]c(CNC(=O)[C@@H]2CCCN2Cc2ccccc2)n1 ZINC000218501701 395843066 /nfs/dbraw/zinc/84/30/66/395843066.db2.gz MHQPQCFTRSCSLX-LBPRGKRZSA-N 0 1 300.366 0.668 50 70 DCIAMN CCS(=O)(=O)[C@H](C)C(=O)N1CCC(c2nc[nH]n2)CC1 ZINC000217988878 395841615 /nfs/dbraw/zinc/84/16/15/395841615.db2.gz QUEDCJKFRBOZCU-SECBINFHSA-N 0 1 300.384 0.334 50 70 DCIAMN Cn1c(CO)nnc1[C@@H]1CCCN(C(=O)CN2CCCC2)C1 ZINC000217784849 395840882 /nfs/dbraw/zinc/84/08/82/395840882.db2.gz JJPOVCNRWHQESZ-GFCCVEGCSA-N 0 1 307.398 0.109 50 70 DCIAMN CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N(C)Cc1nc(C)c[nH]1 ZINC000217338356 395838523 /nfs/dbraw/zinc/83/85/23/395838523.db2.gz YNIXMODOHJUZFO-LBPRGKRZSA-N 0 1 304.354 0.147 50 70 DCIAMN COC(=O)N[C@@H](C)C(=O)NCc1n[nH]c(-c2ccncc2)n1 ZINC000218544885 333393726 /nfs/dbraw/zinc/39/37/26/333393726.db2.gz BLUIEJMCYCVDNH-QMMMGPOBSA-N 0 1 304.310 0.227 50 70 DCIAMN