smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NN=c2[nH]c3nonc3nc2N=NCc2ccc3c(c2)n(C)c(=O)n3C)cc1 ZINC000408721165 556148460 /nfs/dbraw/zinc/14/84/60/556148460.db2.gz LSPSUPQIEUTQOJ-JJFYIABZSA-N 0 2 444.459 1.240 40 30 IDEBLN N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)NC[C@H]4COCCO4)cs3)n2)C1 ZINC000585293250 557231608 /nfs/dbraw/zinc/23/16/08/557231608.db2.gz DPXODKVJQWJXEZ-GJZGRUSLSA-N 0 2 443.533 1.525 40 30 IDEBLN CCNC(=O)C[C@H]1S/C(=N/c2ccc(C(=O)OCC)cc2)N(CC(=O)OCC)C1=O ZINC000101613814 557294521 /nfs/dbraw/zinc/29/45/21/557294521.db2.gz IHJVXYSZHSGBIK-MESBPSPMSA-N 0 2 435.502 1.884 40 30 IDEBLN CCNC(=O)CC1S/C(=N/c2ccc(C(=O)OCC)cc2)N(CC(=O)OCC)C1=O ZINC000101613814 557294525 /nfs/dbraw/zinc/29/45/25/557294525.db2.gz IHJVXYSZHSGBIK-MESBPSPMSA-N 0 2 435.502 1.884 40 30 IDEBLN O=C(CC1S/C(=N/N2C(=O)c3ccccc3C2=O)NC1=O)Nc1ccccc1[N+](=O)[O-] ZINC000008782887 569290645 /nfs/dbraw/zinc/29/06/45/569290645.db2.gz POHAJHWOMPUEBF-CQSZACIVSA-N 0 2 439.409 1.722 40 30 IDEBLN O=C(C[C@H]1S/C(=N/N2C(=O)c3ccccc3C2=O)NC1=O)Nc1ccccc1[N+](=O)[O-] ZINC000008782887 569290646 /nfs/dbraw/zinc/29/06/46/569290646.db2.gz POHAJHWOMPUEBF-CQSZACIVSA-N 0 2 439.409 1.722 40 30 IDEBLN O=[N+]([O-])c1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1O ZINC000408725846 556156163 /nfs/dbraw/zinc/15/61/63/556156163.db2.gz IPFNJYXWMBXMGS-DEDYPNTBSA-N 0 2 428.453 1.758 40 30 IDEBLN O=[N+]([O-])c1cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCOCC3)n2)ccc1O ZINC000408725846 556156167 /nfs/dbraw/zinc/15/61/67/556156167.db2.gz IPFNJYXWMBXMGS-DEDYPNTBSA-N 0 2 428.453 1.758 40 30 IDEBLN C[NH+](C)c1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101299949 557286048 /nfs/dbraw/zinc/28/60/48/557286048.db2.gz HWZDHWODRQMPTN-JSKCELRFSA-N 0 2 425.532 1.609 40 30 IDEBLN C[NH+](C)c1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101299953 557286087 /nfs/dbraw/zinc/28/60/87/557286087.db2.gz HWZDHWODRQMPTN-MNGLYYNBSA-N 0 2 425.532 1.609 40 30 IDEBLN Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)N=C(O)NN3CCCCCC3)cc2)no1 ZINC000000537804 555510403 /nfs/dbraw/zinc/51/04/03/555510403.db2.gz ZKUDBRCEOBOWLF-UHFFFAOYSA-N 0 2 449.533 1.939 40 30 world IDEBLN N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)N4CCC(O)CC4)cs3)n2)C1 ZINC000585293027 557231196 /nfs/dbraw/zinc/23/11/96/557231196.db2.gz CBDZVIAHFIVIBQ-AWEZNQCLSA-N 0 2 427.534 1.977 40 30 IDEBLN Cc1[nH]n(-c2ccccc2)c(=O)c1NNc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000100846307 557118118 /nfs/dbraw/zinc/11/81/18/557118118.db2.gz HRDINRAFVYVXHO-QWODIWHTSA-N 0 2 429.502 1.690 40 30 IDEBLN Cc1[nH]n(-c2ccccc2)c(=O)c1NNc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000100846308 557118137 /nfs/dbraw/zinc/11/81/37/557118137.db2.gz HRDINRAFVYVXHO-XXBRTLJISA-N 0 2 429.502 1.690 40 30 IDEBLN N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)N4CCC(O)CC4)cs3)n2)C1 ZINC000585293028 557231367 /nfs/dbraw/zinc/23/13/67/557231367.db2.gz CBDZVIAHFIVIBQ-CQSZACIVSA-N 0 2 427.534 1.977 40 30 IDEBLN N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)NC[C@@H]4COCCO4)cs3)n2)C1 ZINC000585293251 557231547 /nfs/dbraw/zinc/23/15/47/557231547.db2.gz DPXODKVJQWJXEZ-HUUCEWRRSA-N 0 2 443.533 1.525 40 30 IDEBLN N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)NN4CCOCC4)cs3)n2)C1 ZINC000585293549 557231993 /nfs/dbraw/zinc/23/19/93/557231993.db2.gz ITHXRKVOMVBOLO-AWEZNQCLSA-N 0 2 428.522 1.357 40 30 IDEBLN C[NH+](C)c1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101299951 557286040 /nfs/dbraw/zinc/28/60/40/557286040.db2.gz HWZDHWODRQMPTN-RHDHSSKXSA-N 0 2 425.532 1.609 40 30 IDEBLN O=C(C=Cc1c(O)[nH]c2ncccc2c1=O)C(=O)C=Cc1c(=O)[nH]c2ncccc2c1O ZINC000016430835 556607586 /nfs/dbraw/zinc/60/75/86/556607586.db2.gz SDTJLCPHTHNMLD-KQQUZDAGSA-N 0 2 430.376 1.436 40 30 IDEBLN N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)NC[C@H]4COCCO4)cs3)n2)C1 ZINC000585293242 557231601 /nfs/dbraw/zinc/23/16/01/557231601.db2.gz DPXODKVJQWJXEZ-CABCVRRESA-N 0 2 443.533 1.525 40 30 IDEBLN N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)NC[C@@H]4COCCO4)cs3)n2)C1 ZINC000585293254 557231674 /nfs/dbraw/zinc/23/16/74/557231674.db2.gz DPXODKVJQWJXEZ-LSDHHAIUSA-N 0 2 443.533 1.525 40 30 IDEBLN COc1cc(CN=Nc2nc3nonc3[nH]c2=NNc2ccc(C)cc2)ccc1OC(C)=O ZINC000408721261 556148483 /nfs/dbraw/zinc/14/84/83/556148483.db2.gz NSKCVDAVJNIWJU-JJFYIABZSA-N 0 2 448.443 1.984 40 30 IDEBLN N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)NN4CCOCC4)cs3)n2)C1 ZINC000585293555 557231951 /nfs/dbraw/zinc/23/19/51/557231951.db2.gz ITHXRKVOMVBOLO-CQSZACIVSA-N 0 2 428.522 1.357 40 30 IDEBLN O=C(C=C(O)C=Cc1c(O)[nH]c(=O)[nH]c1=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000104291777 557324237 /nfs/dbraw/zinc/32/42/37/557324237.db2.gz IWIVOMPOQUWQBO-UPHRSURJSA-N 0 2 446.630 1.652 40 30 IDEBLN NC(=[NH2+])NS(=O)(=O)c1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1 ZINC000008781372 556214904 /nfs/dbraw/zinc/21/49/04/556214904.db2.gz HRCIFLBEARMSRH-CNHKJKLMSA-N 0 2 442.251 1.985 40 30 IDEBLN C[NH+](C)c1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101299946 557286080 /nfs/dbraw/zinc/28/60/80/557286080.db2.gz HWZDHWODRQMPTN-YPWSZFOLSA-N 0 2 425.532 1.609 40 30 IDEBLN CCNC(=O)C[C@@H]1S/C(=N/c2ccc(C(=O)OCC)cc2)N(CC(=O)OCC)C1=O ZINC000101613818 557294497 /nfs/dbraw/zinc/29/44/97/557294497.db2.gz IHJVXYSZHSGBIK-OOHXQLJPSA-N 0 2 435.502 1.884 40 30 IDEBLN CCNC(=O)CC1S/C(=N/c2ccc(C(=O)OCC)cc2)N(CC(=O)OCC)C1=O ZINC000101613818 557294500 /nfs/dbraw/zinc/29/45/00/557294500.db2.gz IHJVXYSZHSGBIK-OOHXQLJPSA-N 0 2 435.502 1.884 40 30 IDEBLN O=C(CC1S/C(=N/N2C(=O)c3ccccc3C2=O)NC1=O)Nc1ccccc1[N+](=O)[O-] ZINC000008782886 569290621 /nfs/dbraw/zinc/29/06/21/569290621.db2.gz POHAJHWOMPUEBF-AWEZNQCLSA-N 0 2 439.409 1.722 40 30 IDEBLN O=C(C[C@@H]1S/C(=N/N2C(=O)c3ccccc3C2=O)NC1=O)Nc1ccccc1[N+](=O)[O-] ZINC000008782886 569290622 /nfs/dbraw/zinc/29/06/22/569290622.db2.gz POHAJHWOMPUEBF-AWEZNQCLSA-N 0 2 439.409 1.722 40 30 IDEBLN Cc1ccc(NN=c2[nH]c3nonc3nc2N=NCc2ccc(N3CCOCC3)cc2)cc1 ZINC000408720683 556148093 /nfs/dbraw/zinc/14/80/93/556148093.db2.gz CDEFBTNETMPCBP-UCQKPKSFSA-N 0 2 445.487 1.887 40 30 IDEBLN O=C(C=C(O)C=Cc1c(O)[nH]c(=O)[nH]c1=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000102984703 557311589 /nfs/dbraw/zinc/31/15/89/557311589.db2.gz IWIVOMPOQUWQBO-OWOJBTEDSA-N 0 2 446.630 1.652 40 30 IDEBLN