smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O[C@@H]1C[C@H]2CN(CC#CCN3CC[N@H+]4C[C@H](O)C[C@H]4C3)CCN2C1 ZINC000653829152 415259437 /nfs/dbraw/zinc/25/94/37/415259437.db2.gz AONQZFCJDPVPIC-WNRNVDISSA-N 1 3 334.464 -1.509 20 30 EAEDHO O[C@@H]1C[C@H]2CN(CC#CCN3CC[N@@H+]4C[C@H](O)C[C@H]4C3)CCN2C1 ZINC000653829152 415259434 /nfs/dbraw/zinc/25/94/34/415259434.db2.gz AONQZFCJDPVPIC-WNRNVDISSA-N 1 3 334.464 -1.509 20 30 EAEDHO C#CCN1CCC(C(=O)N2C[C@@H]([NH2+]CCO)[C@@H](n3ccnn3)C2)CC1 ZINC001070333699 671915902 /nfs/dbraw/zinc/91/59/02/671915902.db2.gz POGRJIVUKKEAEU-CVEARBPZSA-N 1 3 346.435 -1.043 20 30 EAEDHO C[C@H](O)CN1CCN(CC#CCN2CC[NH+](C[C@H](C)O)CC2)CC1 ZINC001117068794 792681023 /nfs/dbraw/zinc/68/10/23/792681023.db2.gz PDWRJAZFOJZMRN-ROUUACIJSA-N 1 3 338.496 -1.013 20 30 EAEDHO C#CCNC(=O)[C@@H](C)NCCNC(=O)c1ccn(CC[NH+](C)C)n1 ZINC001127563517 786033835 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C#CCNC(=O)[C@H](C)NCCNC(=O)[C@@H]1C[N@H+]2CC3CC2(C3)CO1 ZINC001131521705 787058768 /nfs/dbraw/zinc/05/87/68/787058768.db2.gz CZRZLNIYKLRNNW-PEUXKQIOSA-N 1 3 334.420 -1.307 20 30 EAEDHO C#CCNC(=O)[C@H](C)NCCNC(=O)[C@@H]1C[N@@H+]2CC3CC2(C3)CO1 ZINC001131521705 787058763 /nfs/dbraw/zinc/05/87/63/787058763.db2.gz CZRZLNIYKLRNNW-PEUXKQIOSA-N 1 3 334.420 -1.307 20 30 EAEDHO C#CCNC(=O)[C@@H](C)NCCNC(=O)[C@H]1C[N@H+]2CC3CC2(C3)CO1 ZINC001131521706 787060913 /nfs/dbraw/zinc/06/09/13/787060913.db2.gz CZRZLNIYKLRNNW-SMOJQAGNSA-N 1 3 334.420 -1.307 20 30 EAEDHO C#CCNC(=O)[C@@H](C)NCCNC(=O)[C@H]1C[N@@H+]2CC3CC2(C3)CO1 ZINC001131521706 787060905 /nfs/dbraw/zinc/06/09/05/787060905.db2.gz CZRZLNIYKLRNNW-SMOJQAGNSA-N 1 3 334.420 -1.307 20 30 EAEDHO C#CCNC(=O)[C@H](C)NCCNC(=O)[C@H]1C[N@H+]2CC3CC2(C3)CO1 ZINC001131521707 787060201 /nfs/dbraw/zinc/06/02/01/787060201.db2.gz CZRZLNIYKLRNNW-XCCIUEIHSA-N 1 3 334.420 -1.307 20 30 EAEDHO C#CCNC(=O)[C@H](C)NCCNC(=O)[C@H]1C[N@@H+]2CC3CC2(C3)CO1 ZINC001131521707 787060195 /nfs/dbraw/zinc/06/01/95/787060195.db2.gz CZRZLNIYKLRNNW-XCCIUEIHSA-N 1 3 334.420 -1.307 20 30 EAEDHO C#CCNC(=O)[C@@H](C)NCCNC(=O)[C@@H]1C[N@H+]2CC3CC2(C3)CO1 ZINC001131521708 787060398 /nfs/dbraw/zinc/06/03/98/787060398.db2.gz CZRZLNIYKLRNNW-ZBUZPQQSSA-N 1 3 334.420 -1.307 20 30 EAEDHO C#CCNC(=O)[C@@H](C)NCCNC(=O)[C@@H]1C[N@@H+]2CC3CC2(C3)CO1 ZINC001131521708 787060386 /nfs/dbraw/zinc/06/03/86/787060386.db2.gz CZRZLNIYKLRNNW-ZBUZPQQSSA-N 1 3 334.420 -1.307 20 30 EAEDHO C=CCNC(=O)NC(=O)CNCCNC(=O)[C@H]1C[N@H+](C)C[C@H]1C ZINC001133869940 787207280 /nfs/dbraw/zinc/20/72/80/787207280.db2.gz OCTSXBVJCHQBKC-NEPJUHHUSA-N 1 3 325.413 -1.098 20 30 EAEDHO C=CCNC(=O)NC(=O)CNCCNC(=O)[C@H]1C[N@@H+](C)C[C@H]1C ZINC001133869940 787207274 /nfs/dbraw/zinc/20/72/74/787207274.db2.gz OCTSXBVJCHQBKC-NEPJUHHUSA-N 1 3 325.413 -1.098 20 30 EAEDHO C=CCNC(=O)NC(=O)CNCCNC(=O)[C@@H]1C[N@H+](C)C[C@@H]1C ZINC001133869941 787206238 /nfs/dbraw/zinc/20/62/38/787206238.db2.gz OCTSXBVJCHQBKC-NWDGAFQWSA-N 1 3 325.413 -1.098 20 30 EAEDHO C=CCNC(=O)NC(=O)CNCCNC(=O)[C@@H]1C[N@@H+](C)C[C@@H]1C ZINC001133869941 787206233 /nfs/dbraw/zinc/20/62/33/787206233.db2.gz OCTSXBVJCHQBKC-NWDGAFQWSA-N 1 3 325.413 -1.098 20 30 EAEDHO C=CCNC(=O)NC(=O)CNCCNC(=O)[C@H]1C[N@H+](C)C[C@@H]1C ZINC001133869942 787205997 /nfs/dbraw/zinc/20/59/97/787205997.db2.gz OCTSXBVJCHQBKC-RYUDHWBXSA-N 1 3 325.413 -1.098 20 30 EAEDHO C=CCNC(=O)NC(=O)CNCCNC(=O)[C@H]1C[N@@H+](C)C[C@@H]1C ZINC001133869942 787205992 /nfs/dbraw/zinc/20/59/92/787205992.db2.gz OCTSXBVJCHQBKC-RYUDHWBXSA-N 1 3 325.413 -1.098 20 30 EAEDHO C=CCNC(=O)NC(=O)CNCCNC(=O)[C@@H]1C[N@H+](C)C[C@H]1C ZINC001133869943 787206335 /nfs/dbraw/zinc/20/63/35/787206335.db2.gz OCTSXBVJCHQBKC-VXGBXAGGSA-N 1 3 325.413 -1.098 20 30 EAEDHO C=CCNC(=O)NC(=O)CNCCNC(=O)[C@@H]1C[N@@H+](C)C[C@H]1C ZINC001133869943 787206330 /nfs/dbraw/zinc/20/63/30/787206330.db2.gz OCTSXBVJCHQBKC-VXGBXAGGSA-N 1 3 325.413 -1.098 20 30 EAEDHO C[C@H](COCC(=O)NCCNCC(=O)NCC#N)[NH+]1CCCC1 ZINC001134054907 787216555 /nfs/dbraw/zinc/21/65/55/787216555.db2.gz UPVMRJLDTJHYBQ-CYBMUJFWSA-N 1 3 325.413 -1.167 20 30 EAEDHO C[C@@H](COCC(=O)NCCNCC(=O)NCC#N)[NH+]1CCCC1 ZINC001134054908 787217476 /nfs/dbraw/zinc/21/74/76/787217476.db2.gz UPVMRJLDTJHYBQ-ZDUSSCGKSA-N 1 3 325.413 -1.167 20 30 EAEDHO C#CCNC(=O)[C@@H](C)NCCNC(=O)c1cnn(CC[NH+](C)C)c1 ZINC001135119078 787274181 /nfs/dbraw/zinc/27/41/81/787274181.db2.gz XJRCZWFZBKRMJZ-CYBMUJFWSA-N 1 3 334.424 -1.098 20 30 EAEDHO C#CCNC(=O)[C@H](C)NCCNC(=O)c1cnn(CC[NH+](C)C)c1 ZINC001135119104 787274499 /nfs/dbraw/zinc/27/44/99/787274499.db2.gz XJRCZWFZBKRMJZ-ZDUSSCGKSA-N 1 3 334.424 -1.098 20 30 EAEDHO C=CCNC(=O)NC(=O)CNCCNC(=O)COCC[NH+](C)C ZINC001147841814 787565604 /nfs/dbraw/zinc/56/56/04/787565604.db2.gz IWRGDAQIQQEUKT-UHFFFAOYSA-N 1 3 329.401 -1.718 20 30 EAEDHO C=CCNC(=O)NC(=O)[C@@H](C)NCCNC(=O)COCC[NH+](C)C ZINC001147892957 787568117 /nfs/dbraw/zinc/56/81/17/787568117.db2.gz MGMFZHMAAGJLBP-GFCCVEGCSA-N 1 3 343.428 -1.329 20 30 EAEDHO C=CCNC(=O)NC(=O)[C@H](C)NCCNC(=O)COCC[NH+](C)C ZINC001147892958 787567530 /nfs/dbraw/zinc/56/75/30/787567530.db2.gz MGMFZHMAAGJLBP-LBPRGKRZSA-N 1 3 343.428 -1.329 20 30 EAEDHO C#CCN1CCC(C(=O)NCC[NH2+]CCN(C)S(C)(=O)=O)CC1 ZINC001152324339 793228950 /nfs/dbraw/zinc/22/89/50/793228950.db2.gz RBCRYQZNRNHVSI-UHFFFAOYSA-N 1 3 344.481 -1.071 20 30 EAEDHO C#CCN1CCC(C(=O)NCC[NH2+]CCNS(=O)(=O)CC)CC1 ZINC001152329838 791150196 /nfs/dbraw/zinc/15/01/96/791150196.db2.gz CCTWPELQPQBHBI-UHFFFAOYSA-N 1 3 344.481 -1.023 20 30 EAEDHO C#CCN1CCC(C(=O)NCC[NH2+]CCN2C(=O)CNC2=O)CC1 ZINC001152329992 793229600 /nfs/dbraw/zinc/22/96/00/793229600.db2.gz GSHQSDZUIFOIIK-UHFFFAOYSA-N 1 3 335.408 -1.411 20 30 EAEDHO C#CCN1CCC(C(=O)NCC[NH2+]CCCN2C(=O)CNC2=O)CC1 ZINC001152330015 793228221 /nfs/dbraw/zinc/22/82/21/793228221.db2.gz HRAFMQDRSUHGKJ-UHFFFAOYSA-N 1 3 349.435 -1.021 20 30 EAEDHO C#CCN1CCC(C(=O)NCC[NH2+]CCNS(C)(=O)=O)CC1 ZINC001152330316 791149859 /nfs/dbraw/zinc/14/98/59/791149859.db2.gz 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