smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)CC(=O)N[C@@](C)(C#N)C2CC2)CC1 ZINC000069922669 435978256 /nfs/dbraw/zinc/97/82/56/435978256.db2.gz YMNRKCYWSIQGCD-KDOFPFPSSA-N 2 1 336.480 0.819 50 30 ECEAMP C[NH+](C)CCCCCC[N@@H+](C)CCC[NH2+]CCCNC(=O)/C=N/O ZINC000575443662 438749301 /nfs/dbraw/zinc/74/93/01/438749301.db2.gz XRQOYQFSICIAOA-CAPFRKAQSA-N 3 1 343.516 0.986 50 30 ECEAMP CC(C)[N@@H+](C)CCNC(NCCCN1CCOCC1)=[NH+]C1CC1 ZINC000069778405 435966511 /nfs/dbraw/zinc/96/65/11/435966511.db2.gz YVSZWGVJGHWFTN-UHFFFAOYSA-N 2 1 325.501 0.747 50 30 ECEAMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)CC(=O)N[C@@](C)(C#N)C2CC2)CC1 ZINC000069922665 435977970 /nfs/dbraw/zinc/97/79/70/435977970.db2.gz YMNRKCYWSIQGCD-KSSFIOAISA-N 2 1 336.480 0.819 50 30 ECEAMP CC[N@@H+]1CCc2c(C#N)c(NCC[NH3+])nc(N3CCOCC3)c2C1 ZINC000013763676 436064666 /nfs/dbraw/zinc/06/46/66/436064666.db2.gz LZWKPSCUJIBFRA-UHFFFAOYSA-N 2 1 330.436 0.538 50 30 ECEAMP CC[N@H+]1CCc2c(C#N)c(NCC[NH3+])nc(N3CCOCC3)c2C1 ZINC000013763676 436064672 /nfs/dbraw/zinc/06/46/72/436064672.db2.gz LZWKPSCUJIBFRA-UHFFFAOYSA-N 2 1 330.436 0.538 50 30 ECEAMP C[NH+]1CCN(c2ncccc2CNC(=[NH2+])NC[C@H]2CCCO2)CC1 ZINC000058380021 609727619 /nfs/dbraw/zinc/72/76/19/609727619.db2.gz BMYBCNJFCFGZLT-OAHLLOKOSA-N 2 1 332.452 0.417 50 30 ECEAMP CCCC[NH+]=C(NCCOC)NCCC(=O)N1CC[NH+](C)CC1 ZINC000075583038 436166484 /nfs/dbraw/zinc/16/64/84/436166484.db2.gz TVBJLGYIQAHBLG-UHFFFAOYSA-N 2 1 327.473 0.132 50 30 ECEAMP C[NH+]1CCN(C[C@@H]2C[N@@H+](Cc3cccc(C#N)c3)C[C@@H]2CO)CC1 ZINC000095363512 436491131 /nfs/dbraw/zinc/49/11/31/436491131.db2.gz LVYMVGDBHNDBAI-RTBURBONSA-N 2 1 328.460 0.846 50 30 ECEAMP C[N@@H+](Cc1ccccc1)[C@H]1CCCN(C(=O)CN2CC(=O)[O+]=N2)C1 ZINC000019225826 436109150 /nfs/dbraw/zinc/10/91/50/436109150.db2.gz KQVZJSOZZORERC-HNNXBMFYSA-O 2 1 331.396 0.791 50 30 ECEAMP COc1cc(CNC(=[NH2+])NCCC[NH+]2CCOCC2)cc(OC)c1 ZINC000069707184 435960232 /nfs/dbraw/zinc/96/02/32/435960232.db2.gz VBYYAROXXISJFL-UHFFFAOYSA-N 2 1 336.436 0.830 50 30 ECEAMP COC[C@H](C)NC(NCc1cc[nH]n1)=[NH+]CCC[NH+]1CCOCC1 ZINC000084640346 612090732 /nfs/dbraw/zinc/09/07/32/612090732.db2.gz ARJZOVRFAFYINS-AWEZNQCLSA-N 2 1 338.456 0.202 50 30 ECEAMP C[NH+]1CCN(c2ncccc2CNC(=[NH2+])NC[C@@H]2CCCO2)CC1 ZINC000058380019 254484734 /nfs/dbraw/zinc/48/47/34/254484734.db2.gz BMYBCNJFCFGZLT-HNNXBMFYSA-N 2 1 332.452 0.417 50 30 ECEAMP Cc1cc(N2CC[N@@H+](Cc3cccc(C#N)c3)C[C@@H](O)C2)nc(N)[nH+]1 ZINC000217629688 241266456 /nfs/dbraw/zinc/26/64/56/241266456.db2.gz KCDPSJIHRRADLH-MRXNPFEDSA-N 2 1 338.415 0.922 50 30 ECEAMP [NH2+]=C(NCCC[NH+]1CCN(Cc2ccccc2)CC1)N1CCOCC1 ZINC000097001279 436536442 /nfs/dbraw/zinc/53/64/42/436536442.db2.gz QTSAWLLVKGUCPJ-UHFFFAOYSA-N 2 1 345.491 0.841 50 30 ECEAMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)CC(=O)N[C@](C)(C#N)C2CC2)CC1 ZINC000106781198 290084338 /nfs/dbraw/zinc/08/43/38/290084338.db2.gz YMNRKCYWSIQGCD-KBXCAEBGSA-N 2 1 336.480 0.819 50 30 ECEAMP Cc1cc(N2CC[N@@H+](Cc3cccc(C#N)c3)C[C@H](O)C2)nc(N)[nH+]1 ZINC000097711706 219049610 /nfs/dbraw/zinc/04/96/10/219049610.db2.gz KCDPSJIHRRADLH-INIZCTEOSA-N 2 1 338.415 0.922 50 30 ECEAMP CCN1CC[NH+](Cc2ccc(CNC(=[NH2+])N3CCOCC3)cc2)CC1 ZINC000097001264 436536835 /nfs/dbraw/zinc/53/68/35/436536835.db2.gz FQEHVUDDBFMGGW-UHFFFAOYSA-N 2 1 345.491 0.971 50 30 ECEAMP C[N@@H+](Cc1ccccc1)[C@@H]1CCCN(C(=O)CN2CC(=O)[O+]=N2)C1 ZINC000019225823 436107659 /nfs/dbraw/zinc/10/76/59/436107659.db2.gz KQVZJSOZZORERC-OAHLLOKOSA-O 2 1 331.396 0.791 50 30 ECEAMP COCCN(C)CCNC(NCCC[NH+]1CCOCC1)=[NH+]C(C)C ZINC000072283272 436038681 /nfs/dbraw/zinc/03/86/81/436038681.db2.gz OKXFPPZTXNIDED-UHFFFAOYSA-N 2 1 343.516 0.231 50 30 ECEAMP CCOCCC[NH+]=C(NCCC[N@@H+](C)CCOC)N1CCOCC1 ZINC000072283336 436039933 /nfs/dbraw/zinc/03/99/33/436039933.db2.gz SFIOUYFEOKYDJD-UHFFFAOYSA-N 2 1 344.500 0.659 50 30 ECEAMP C=CC[NH+]1CCN(Cc2cn(CC[NH+]3CCC(O)CC3)nc2C)CC1 ZINC000065490606 436665696 /nfs/dbraw/zinc/66/56/96/436665696.db2.gz CQEGSLKEZXXCQA-UHFFFAOYSA-N 2 1 347.507 0.952 50 30 ECEAMP CC[NH+]=C(NC[C@@H]1CCC[N@@H+](C)C1)N[C@@H]1CCCN(CCOC)C1 ZINC000086902228 545716629 /nfs/dbraw/zinc/71/66/29/545716629.db2.gz ZUDCDLVQZYZYJR-DLBZAZTESA-N 2 1 339.528 0.994 50 30 ECEAMP CC[NH+]=C(NC[C@@H]1CCC[N@H+](C)C1)N[C@@H]1CCC[NH+](CCOC)C1 ZINC000086902228 545716633 /nfs/dbraw/zinc/71/66/33/545716633.db2.gz ZUDCDLVQZYZYJR-DLBZAZTESA-N 3 1 339.528 0.994 50 30 ECEAMP CC[NH+]=C(NC[C@@H]1CCC[N@@H+](C)C1)N[C@@H]1CCC[NH+](CCOC)C1 ZINC000086902228 545716642 /nfs/dbraw/zinc/71/66/42/545716642.db2.gz ZUDCDLVQZYZYJR-DLBZAZTESA-N 3 1 339.528 0.994 50 30 ECEAMP CC[NH+]=C(NC[C@@H]1CCC[NH+](C)C1)N[C@@H]1CCC[N@H+](CCOC)C1 ZINC000086902228 545716652 /nfs/dbraw/zinc/71/66/52/545716652.db2.gz ZUDCDLVQZYZYJR-DLBZAZTESA-N 3 1 339.528 0.994 50 30 ECEAMP CC[NH+]=C(NC[C@@H]1CCC[NH+](C)C1)N[C@@H]1CCC[N@@H+](CCOC)C1 ZINC000086902228 545716655 /nfs/dbraw/zinc/71/66/55/545716655.db2.gz ZUDCDLVQZYZYJR-DLBZAZTESA-N 3 1 339.528 0.994 50 30 ECEAMP COC[C@@H](C)NC(NCc1cc[nH]n1)=[NH+]CCC[NH+]1CCOCC1 ZINC000084640350 612090679 /nfs/dbraw/zinc/09/06/79/612090679.db2.gz ARJZOVRFAFYINS-CQSZACIVSA-N 2 1 338.456 0.202 50 30 ECEAMP CC[NH+]=C(NC[C@@H]1CCC[N@@H+](C)C1)N[C@H]1CCCN(CCOC)C1 ZINC000108458785 436618927 /nfs/dbraw/zinc/61/89/27/436618927.db2.gz ZUDCDLVQZYZYJR-IRXDYDNUSA-N 3 1 339.528 0.994 50 30 ECEAMP CC[NH+]=C(NC[C@@H]1CCC[N@H+](C)C1)N[C@H]1CCC[NH+](CCOC)C1 ZINC000108458785 436618931 /nfs/dbraw/zinc/61/89/31/436618931.db2.gz ZUDCDLVQZYZYJR-IRXDYDNUSA-N 3 1 339.528 0.994 50 30 ECEAMP CC[NH+]=C(NC[C@@H]1CCC[N@@H+](C)C1)N[C@H]1CCC[NH+](CCOC)C1 ZINC000108458785 436618936 /nfs/dbraw/zinc/61/89/36/436618936.db2.gz ZUDCDLVQZYZYJR-IRXDYDNUSA-N 3 1 339.528 0.994 50 30 ECEAMP CC[NH+]=C(NC[C@@H]1CCC[NH+](C)C1)N[C@H]1CCC[N@@H+](CCOC)C1 ZINC000108458785 436618942 /nfs/dbraw/zinc/61/89/42/436618942.db2.gz ZUDCDLVQZYZYJR-IRXDYDNUSA-N 3 1 339.528 0.994 50 30 ECEAMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)CC(=O)N[C@](C)(C#N)C2CC2)CC1 ZINC000106781202 287086005 /nfs/dbraw/zinc/08/60/05/287086005.db2.gz YMNRKCYWSIQGCD-RDTXWAMCSA-N 2 1 336.480 0.819 50 30 ECEAMP