smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CC(=O)NCC#N)CC1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000108867543 595648801 /nfs/dbraw/zinc/64/88/01/595648801.db2.gz XPCKWVDSSBZRKH-SFHVURJKSA-N 1 3 344.459 1.004 10 30 EDEEHO CC#CC(=O)N(C[C@H]1CCCN1CC)CC1CC[NH+](CCOC)CC1 ZINC000015076038 519330323 /nfs/dbraw/zinc/33/03/23/519330323.db2.gz LROZZALIVIZWTB-LJQANCHMSA-N 1 3 349.519 1.681 10 30 EDEEHO CN(CC(=O)NCC#N)CC1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000108867546 595648869 /nfs/dbraw/zinc/64/88/69/595648869.db2.gz XPCKWVDSSBZRKH-GOSISDBHSA-N 1 3 344.459 1.004 10 30 EDEEHO C=C(C)CN1CCC(NC(=O)NC[C@@H](O)C[NH+]2CCCCC2)CC1 ZINC000106341065 526591245 /nfs/dbraw/zinc/59/12/45/526591245.db2.gz ICFDRMROCWEFPU-QGZVFWFLSA-N 1 3 338.496 1.173 10 30 EDEEHO CC[N@@H+]1C[C@]2(C[C@@H](O)[C@H](NCc3cc(C#N)n(C)c3)C2)[C@@H]1C(C)C ZINC000888098011 591027757 /nfs/dbraw/zinc/02/77/57/591027757.db2.gz WYRZAAKGCWOIMZ-YRXWBPOGSA-N 1 3 330.476 1.856 10 30 EDEEHO CC[N@H+]1C[C@]2(C[C@@H](O)[C@H](NCc3cc(C#N)n(C)c3)C2)[C@@H]1C(C)C ZINC000888098011 591027761 /nfs/dbraw/zinc/02/77/61/591027761.db2.gz WYRZAAKGCWOIMZ-YRXWBPOGSA-N 1 3 330.476 1.856 10 30 EDEEHO C=CCNC(=O)[C@H](C)[NH2+]CC1CCN(C[C@H](O)c2ccccc2)CC1 ZINC000105861522 526635152 /nfs/dbraw/zinc/63/51/52/526635152.db2.gz HQSVSHQFFKIIAF-LPHOPBHVSA-N 1 3 345.487 1.712 10 30 EDEEHO CCN(CC)[C@@H]1CCN(C(NC[C@@H]2CCc3nnc(C)n3C2)=[NH+]C)C1 ZINC000262787270 249323301 /nfs/dbraw/zinc/32/33/01/249323301.db2.gz MXANTORUYZQDHV-JKSUJKDBSA-N 1 3 347.511 1.140 10 30 EDEEHO C=CCNC(=O)[C@@H](C)[NH2+]CC1CCN(C[C@H](O)c2ccccc2)CC1 ZINC000105861525 526626819 /nfs/dbraw/zinc/62/68/19/526626819.db2.gz HQSVSHQFFKIIAF-APWZRJJASA-N 1 3 345.487 1.712 10 30 EDEEHO C#CCN1CCC(C(=O)N[C@@H](C)C[N@H+](C)Cc2ccccc2)CC1 ZINC000179720959 526927449 /nfs/dbraw/zinc/92/74/49/526927449.db2.gz BXCVDYHTLUFUDG-KRWDZBQOSA-N 1 3 327.472 1.968 10 30 EDEEHO C#CCN1CCC(C(=O)N[C@@H](C)C[N@@H+](C)Cc2ccccc2)CC1 ZINC000179720959 526927454 /nfs/dbraw/zinc/92/74/54/526927454.db2.gz BXCVDYHTLUFUDG-KRWDZBQOSA-N 1 3 327.472 1.968 10 30 EDEEHO C=C(C)CN(CC)C(=O)[C@@H](C)N(C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000105862502 441294233 /nfs/dbraw/zinc/29/42/33/441294233.db2.gz DGFSNWQHXCPEIX-IAGOWNOFSA-N 1 3 339.524 1.824 10 30 EDEEHO C[NH+]=C(NCc1nccn1C(F)F)N[C@H]1CCN(C2CCCC2)C1 ZINC000262980198 249326019 /nfs/dbraw/zinc/32/60/19/249326019.db2.gz UBMWWVGGLFXULM-LBPRGKRZSA-N 1 3 340.422 1.960 10 30 EDEEHO C[NH+]=C(NCc1nccn1C(F)F)N[C@@H]1CCN(C2CCCC2)C1 ZINC000262980197 249326588 /nfs/dbraw/zinc/32/65/88/249326588.db2.gz UBMWWVGGLFXULM-GFCCVEGCSA-N 1 3 340.422 1.960 10 30 EDEEHO C=CCNC(=O)[C@H](C)[NH2+]CC1CCN(C[C@@H](O)c2ccccc2)CC1 ZINC000105861529 526635759 /nfs/dbraw/zinc/63/57/59/526635759.db2.gz HQSVSHQFFKIIAF-QFBILLFUSA-N 1 3 345.487 1.712 10 30 EDEEHO C#CCNC(=O)[C@@H](C)[NH2+]CC1CCN(C[C@H](O)c2ccccc2)CC1 ZINC000105861562 527022422 /nfs/dbraw/zinc/02/24/22/527022422.db2.gz SIWMFQWWCYEPRT-APWZRJJASA-N 1 3 343.471 1.160 10 30 EDEEHO C[C@H](O)C[NH+]1CCC(CN(C)Cc2cnc3ccc(C#N)cn23)CC1 ZINC000121101863 138317000 /nfs/dbraw/zinc/31/70/00/138317000.db2.gz FEFLWALGOZMVEE-HNNXBMFYSA-N 1 3 341.459 1.731 10 30 EDEEHO CC[N@@H+]1C[C@@]2(C[C@@H](O)[C@H](NCc3cc(C#N)n(C)c3)C2)[C@@H]1C(C)C ZINC000888098008 591027802 /nfs/dbraw/zinc/02/78/02/591027802.db2.gz WYRZAAKGCWOIMZ-AKHDSKFASA-N 1 3 330.476 1.856 10 30 EDEEHO CC[N@H+]1C[C@@]2(C[C@@H](O)[C@H](NCc3cc(C#N)n(C)c3)C2)[C@@H]1C(C)C ZINC000888098008 591027807 /nfs/dbraw/zinc/02/78/07/591027807.db2.gz WYRZAAKGCWOIMZ-AKHDSKFASA-N 1 3 330.476 1.856 10 30 EDEEHO C=C(C)CN(CC)C(=O)[C@H](C)N(C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000105862504 441294583 /nfs/dbraw/zinc/29/45/83/441294583.db2.gz DGFSNWQHXCPEIX-SJORKVTESA-N 1 3 339.524 1.824 10 30 EDEEHO C[C@@H](O)C[NH+]1CCC(CN(C)Cc2cnc3ccc(C#N)cn23)CC1 ZINC000121102000 138317043 /nfs/dbraw/zinc/31/70/43/138317043.db2.gz FEFLWALGOZMVEE-OAHLLOKOSA-N 1 3 341.459 1.731 10 30 EDEEHO CC[N@@H+]1C[C@@]2(C[C@@H](O)[C@H](NCc3cc(C#N)n(C)c3)C2)[C@H]1C(C)C ZINC000888098010 591027231 /nfs/dbraw/zinc/02/72/31/591027231.db2.gz WYRZAAKGCWOIMZ-NCXUSEDFSA-N 1 3 330.476 1.856 10 30 EDEEHO CC[N@H+]1C[C@@]2(C[C@@H](O)[C@H](NCc3cc(C#N)n(C)c3)C2)[C@H]1C(C)C ZINC000888098010 591027236 /nfs/dbraw/zinc/02/72/36/591027236.db2.gz WYRZAAKGCWOIMZ-NCXUSEDFSA-N 1 3 330.476 1.856 10 30 EDEEHO C#CCNC(=O)[C@@H](C)[NH2+]CC1CCN(C[C@@H](O)c2ccccc2)CC1 ZINC000105861569 527021903 /nfs/dbraw/zinc/02/19/03/527021903.db2.gz SIWMFQWWCYEPRT-VQIMIIECSA-N 1 3 343.471 1.160 10 30 EDEEHO C=CCNC(=O)[C@@H](C)[NH2+]CC1CCN(C[C@@H](O)c2ccccc2)CC1 ZINC000105861533 526625518 /nfs/dbraw/zinc/62/55/18/526625518.db2.gz HQSVSHQFFKIIAF-VQIMIIECSA-N 1 3 345.487 1.712 10 30 EDEEHO CCN(CC)[C@@H]1CCN(C(NC[C@H]2CCc3nnc(C)n3C2)=[NH+]C)C1 ZINC000262787269 249323414 /nfs/dbraw/zinc/32/34/14/249323414.db2.gz MXANTORUYZQDHV-HZPDHXFCSA-N 1 3 347.511 1.140 10 30 EDEEHO C[NH+]=C(NCc1c(C)nn(C)c1C)N[C@H]1CCN(CC2CCCC2)C1 ZINC000125067449 526379964 /nfs/dbraw/zinc/37/99/64/526379964.db2.gz XLPYYXXDPQPOCX-KRWDZBQOSA-N 1 3 346.523 1.966 10 30 EDEEHO CCN1CCC[C@@H]1CN(C)C(N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2)=[NH+]C ZINC000162278266 442079714 /nfs/dbraw/zinc/07/97/14/442079714.db2.gz FKWNYXINWAITEY-TWMKSMIVSA-N 1 3 334.508 1.936 10 30 EDEEHO C=CCNC(=O)CN(C)CC1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000105862797 526526697 /nfs/dbraw/zinc/52/66/97/526526697.db2.gz HHZUFOKPKKNOIH-IBGZPJMESA-N 1 3 345.487 1.666 10 30 EDEEHO C#CCNC(=O)[C@H](C)[NH2+]CC1CCN(C[C@H](O)c2ccccc2)CC1 ZINC000105861559 527028781 /nfs/dbraw/zinc/02/87/81/527028781.db2.gz SIWMFQWWCYEPRT-LPHOPBHVSA-N 1 3 343.471 1.160 10 30 EDEEHO