smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1ccc(C[N@H+](C)Cc2c(O)ccc3ccccc32)cc1 ZINC000006786041 181388094 /nfs/dbraw/zinc/38/80/94/181388094.db2.gz MGRAFSGWXPJPSN-UHFFFAOYSA-N 1 0 323.461 4.899 50 10 DJCARO C[C@H]([NH2+]Cc1ccc(N(C)C)cc1)c1cccc2ccccc21 ZINC000022787553 182335111 /nfs/dbraw/zinc/33/51/11/182335111.db2.gz QARKCQNDLRWRHE-INIZCTEOSA-N 1 0 304.437 4.757 50 10 DJCARO C[N@H+](Cc1ccccc1Cl)Cc1c(O)ccc2ccccc21 ZINC000058167000 184083526 /nfs/dbraw/zinc/08/35/26/184083526.db2.gz TUIOUXAWUOSAMC-UHFFFAOYSA-N 1 0 311.812 4.831 50 10 DJCARO COc1cc([N+]#N)c(OC)cc1N=Nc1ccc([N+](=O)[O-])cc1 ZINC000256124317 257274901 /nfs/dbraw/zinc/27/49/01/257274901.db2.gz AXQTUUPVMIBBKV-UHFFFAOYSA-N 1 0 314.281 4.512 50 10 DJCARO CCN(CC)c1ccc(C[N@@H+]2CCC[C@H]3CCCC[C@H]32)cc1 ZINC000005564314 257242831 /nfs/dbraw/zinc/24/28/31/257242831.db2.gz MGCWRNKOMMYFCT-UYAOXDASSA-N 1 0 300.490 4.687 50 10 DJCARO CC[n+]1c(/C=C/N2CCCc3ccccc32)sc2ccccc21 ZINC000001307720 134443086 /nfs/dbraw/zinc/44/30/86/134443086.db2.gz URSFCMOGJAJHIA-UHFFFAOYSA-N 1 0 321.469 4.632 50 10 DJCARO Oc1ccccc1C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000000974512 563272894 /nfs/dbraw/zinc/27/28/94/563272894.db2.gz GDHLAJWVUNHTNH-UHFFFAOYSA-N 1 0 303.405 4.595 50 10 DJCARO COc1cccc(C[N@@H+]2CCCCC[C@H]2c2cccs2)c1O ZINC000033087301 563443777 /nfs/dbraw/zinc/44/37/77/563443777.db2.gz VNPKKYUMRQUJNG-HNNXBMFYSA-N 1 0 317.454 4.580 50 10 DJCARO Oc1ccccc1[C@@H]1C[C@H](c2ccccc2)[C@@H]2CCCC[C@H]2[NH2+]1 ZINC000247847218 563569665 /nfs/dbraw/zinc/56/96/65/563569665.db2.gz FAXYOLVJOUGVAO-NBYUQASBSA-N 1 0 307.437 4.769 50 10 DJCARO CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2C)cc1 ZINC000001780666 563878782 /nfs/dbraw/zinc/87/87/82/563878782.db2.gz GMEBKRPJRUGDMP-UHFFFAOYSA-N 1 0 321.469 4.518 50 10 DJCARO Cc1cc(C)c(C)c(N=[N+]=c2n(C)c3ccccc3n2C)c1C ZINC000004329488 181098477 /nfs/dbraw/zinc/09/84/77/181098477.db2.gz OSKBSHYWGZOJPN-UHFFFAOYSA-N 1 0 307.421 4.652 50 10 DJCARO Cc1cc(O)c(C[N@H+](C2CC2)[C@H]2CCc3ccccc32)cc1C ZINC000060030947 184143563 /nfs/dbraw/zinc/14/35/63/184143563.db2.gz MLFWFKYPCLYXKP-FQEVSTJZSA-N 1 0 307.437 4.661 50 10 DJCARO [NH3+]CCc1c2ccccc2n(-c2ccccc2)c1-c1ccccc1 ZINC000001233067 563279907 /nfs/dbraw/zinc/27/99/07/563279907.db2.gz RUAJRKRPPGDWBK-UHFFFAOYSA-N 1 0 312.416 4.799 50 10 DJCARO COc1ccc(C[N@@H+]2CCCCC[C@@H]2c2cccs2)c(O)c1 ZINC000033087054 563444384 /nfs/dbraw/zinc/44/43/84/563444384.db2.gz HKHTUYBAYNQYHZ-MRXNPFEDSA-N 1 0 317.454 4.580 50 10 DJCARO C[N@H+](Cc1c(O)ccc2ccccc21)[C@H]1CCc2ccccc21 ZINC000023199797 563723242 /nfs/dbraw/zinc/72/32/42/563723242.db2.gz CALKPNRSWZTFPS-FQEVSTJZSA-N 1 0 303.405 4.665 50 10 DJCARO Cc1cc(C)c([C@@H](C)[NH2+][C@@H]2CCCc3cc(F)ccc32)c(O)c1 ZINC000225410332 563754072 /nfs/dbraw/zinc/75/40/72/563754072.db2.gz WMIFUCUQSSETKH-RDTXWAMCSA-N 1 0 313.416 4.876 50 10 DJCARO Cc1cc(C)c([C@H](C)[NH2+][C@@H]2CCCc3cc(F)ccc32)c(O)c1 ZINC000225410417 563754077 /nfs/dbraw/zinc/75/40/77/563754077.db2.gz WMIFUCUQSSETKH-KBXCAEBGSA-N 1 0 313.416 4.876 50 10 DJCARO CN(C)c1ccc(C[NH2+]Cc2cccc(-c3ccccc3)c2)cc1 ZINC000083854292 563813617 /nfs/dbraw/zinc/81/36/17/563813617.db2.gz WGLCKZOMRVTYSE-UHFFFAOYSA-N 1 0 316.448 4.709 50 10 DJCARO C[N@H+](Cc1ccc(Cl)cc1)Cc1c(O)ccc2ccccc21 ZINC000006786530 181388357 /nfs/dbraw/zinc/38/83/57/181388357.db2.gz XYWRBPKBAQIINM-UHFFFAOYSA-N 1 0 311.812 4.831 50 10 DJCARO CC[n+]1c(/C=C2/C=CN(C)c3ccccc32)ccc2ccccc21 ZINC000004178656 563945489 /nfs/dbraw/zinc/94/54/89/563945489.db2.gz JTNLGBXJVBEFRG-UHFFFAOYSA-N 1 0 313.424 4.651 50 10 DJCARO C[C@@H]1c2ccsc2CC[N@H+]1Cc1c(O)ccc2ccccc21 ZINC000023854486 182369113 /nfs/dbraw/zinc/36/91/13/182369113.db2.gz VQLARIGYLSVNPR-CYBMUJFWSA-N 1 0 309.434 4.726 50 10 DJCARO CCOc1cccc(C[NH2+][C@@H](C)c2cccc3ccccc32)c1O ZINC000058392630 184111835 /nfs/dbraw/zinc/11/18/35/184111835.db2.gz YLYRGTNJBKTRAG-HNNXBMFYSA-N 1 0 321.420 4.795 50 10 DJCARO C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](Cc1c(O)ccc3ccccc31)C2 ZINC000001085394 563277146 /nfs/dbraw/zinc/27/71/46/563277146.db2.gz ZKFWBQZWZFPJSL-IIBYNOLFSA-N 1 0 309.453 4.946 50 10 DJCARO CC(C)(c1ccccc1)c1ccc(O)c(C[NH+]2CCCCC2)c1 ZINC000001603583 563769939 /nfs/dbraw/zinc/76/99/39/563769939.db2.gz CGXWSLROUGAZBD-UHFFFAOYSA-N 1 0 309.453 4.704 50 10 DJCARO CCc1nnc(Nc2c3ccccc3[nH+]c3ccccc32)s1 ZINC000004151279 563945402 /nfs/dbraw/zinc/94/54/02/563945402.db2.gz AIKDVQRKSXLRBC-UHFFFAOYSA-N 1 0 306.394 4.546 50 10 DJCARO Oc1ccccc1C[N@H+](CCc1ccccc1)Cc1ccccc1 ZINC000020029403 182181218 /nfs/dbraw/zinc/18/12/18/182181218.db2.gz KLJQRCBGMPZWBE-UHFFFAOYSA-N 1 0 317.432 4.637 50 10 DJCARO Cc1ccc2c(c1)N(C)C(=Cc1ccc3ccccc3[n+]1C)S2 ZINC000020070354 563416125 /nfs/dbraw/zinc/41/61/25/563416125.db2.gz RYNHJMJINFHSRY-UHFFFAOYSA-N 1 0 319.453 4.538 50 10 DJCARO Oc1ccc(-c2ccccn2)cc1C[NH2+]C1CCCCCCC1 ZINC000011981715 563603546 /nfs/dbraw/zinc/60/35/46/563603546.db2.gz XBFAIRZOXORFIK-UHFFFAOYSA-N 1 0 310.441 4.657 50 10 DJCARO CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)c(Cl)c1 ZINC000004361501 181102426 /nfs/dbraw/zinc/10/24/26/181102426.db2.gz CDHDHBIHIDGCEZ-UHFFFAOYSA-N 1 0 323.847 4.554 50 10 DJCARO CCN(CC)c1ccc(C[N@@H+]2CCC[C@H]3CCCC[C@@H]32)cc1 ZINC000004980956 181183510 /nfs/dbraw/zinc/18/35/10/181183510.db2.gz MGCWRNKOMMYFCT-QUCCMNQESA-N 1 0 300.490 4.687 50 10 DJCARO C[C@H]1c2ccsc2CC[N@H+]1Cc1c(O)ccc2ccccc21 ZINC000023854484 182369294 /nfs/dbraw/zinc/36/92/94/182369294.db2.gz VQLARIGYLSVNPR-ZDUSSCGKSA-N 1 0 309.434 4.726 50 10 DJCARO CCOc1cccc(C[NH2+][C@H](C)c2cccc3ccccc32)c1O ZINC000058392631 184111675 /nfs/dbraw/zinc/11/16/75/184111675.db2.gz YLYRGTNJBKTRAG-OAHLLOKOSA-N 1 0 321.420 4.795 50 10 DJCARO Cc1cc(O)c(C[N@H+](C2CC2)[C@@H]2CCc3ccccc32)cc1C ZINC000060030946 184143138 /nfs/dbraw/zinc/14/31/38/184143138.db2.gz MLFWFKYPCLYXKP-HXUWFJFHSA-N 1 0 307.437 4.661 50 10 DJCARO COc1ccc2ccc(O)c(C[N@@H+]3CC[C@H]3c3ccccc3)c2c1 ZINC000065541261 184362787 /nfs/dbraw/zinc/36/27/87/184362787.db2.gz MLPPJNZCJSTOEZ-FQEVSTJZSA-N 1 0 319.404 4.501 50 10 DJCARO C[C@]12C[C@H](CC(C)(C)C1)[N@H+](Cc1c(O)ccc3ccccc31)C2 ZINC000002087370 563299515 /nfs/dbraw/zinc/29/95/15/563299515.db2.gz ZKFWBQZWZFPJSL-KKSFZXQISA-N 1 0 309.453 4.946 50 10 biogenic DJCARO Oc1ccc2ccccc2c1C[N@H+](Cc1ccccc1F)C1CC1 ZINC000014303427 563910515 /nfs/dbraw/zinc/91/05/15/563910515.db2.gz HGIQNUYWGTYEPZ-UHFFFAOYSA-N 1 0 321.395 4.849 50 10 DJCARO Oc1ccc2ccccc2c1C[N@H+]1CC=C(c2ccccc2)CC1 ZINC000003292812 181001672 /nfs/dbraw/zinc/00/16/72/181001672.db2.gz OQTRVBKHPGYNMJ-UHFFFAOYSA-N 1 0 315.416 4.835 50 10 DJCARO Oc1ccc2ccccc2c1C[N@@H+]1CC[C@H](c2ccccc2)C1 ZINC000016478372 182046549 /nfs/dbraw/zinc/04/65/49/182046549.db2.gz VCLXWKAESVOGIE-SFHVURJKSA-N 1 0 303.405 4.535 50 10 DJCARO Oc1ccc2ccccc2c1C[N@@H+]1CC[C@@H](c2ccccc2)C1 ZINC000016478369 182046784 /nfs/dbraw/zinc/04/67/84/182046784.db2.gz VCLXWKAESVOGIE-GOSISDBHSA-N 1 0 303.405 4.535 50 10 DJCARO Oc1ccc(-c2ccccc2)cc1C[NH2+]CCc1cccc(F)c1 ZINC000019743987 182142301 /nfs/dbraw/zinc/14/23/01/182142301.db2.gz BKXBDKSYRXZQSG-UHFFFAOYSA-N 1 0 321.395 4.531 50 10 DJCARO COc1cccc(C[N@@H+]2CCCCC[C@@H]2c2cccs2)c1O ZINC000033087300 563444161 /nfs/dbraw/zinc/44/41/61/563444161.db2.gz VNPKKYUMRQUJNG-OAHLLOKOSA-N 1 0 317.454 4.580 50 10 DJCARO CN(C)c1ccc(C[N@@H+]2CCCCC[C@H]2c2cccs2)cc1 ZINC000033087073 563443873 /nfs/dbraw/zinc/44/38/73/563443873.db2.gz YCRHWZXFKWATRX-SFHVURJKSA-N 1 0 314.498 4.931 50 10 DJCARO C[N@H+](Cc1c(O)ccc2ccccc21)[C@@H]1CCc2ccccc21 ZINC000023199793 563723419 /nfs/dbraw/zinc/72/34/19/563723419.db2.gz CALKPNRSWZTFPS-HXUWFJFHSA-N 1 0 303.405 4.665 50 10 DJCARO CCN(CC)c1ccc(C[N@@H+]2CCC[C@@H]3CCCC[C@H]32)cc1 ZINC000229912189 563773309 /nfs/dbraw/zinc/77/33/09/563773309.db2.gz MGCWRNKOMMYFCT-AZUAARDMSA-N 1 0 300.490 4.687 50 10 DJCARO CCN(CC)c1ccc(C[N@@H+]2CCC[C@@H]3CCCC[C@@H]32)cc1 ZINC000004980957 181183812 /nfs/dbraw/zinc/18/38/12/181183812.db2.gz MGCWRNKOMMYFCT-ICSRJNTNSA-N 1 0 300.490 4.687 50 10 DJCARO CCCCCC[n+]1ccccc1/C=C/c1ccc(N(C)C)cc1 ZINC000004347681 256517148 /nfs/dbraw/zinc/51/71/48/256517148.db2.gz OQPXCZGFVBKXJK-UHFFFAOYSA-N 1 0 309.477 4.791 50 10 DJCARO Cc1ccc2c(ccc(C=C3Sc4ccccc4N3C)[n+]2C)c1 ZINC000020070337 134642931 /nfs/dbraw/zinc/64/29/31/134642931.db2.gz QUNUSRSQBLLJFG-UHFFFAOYSA-N 1 0 319.453 4.538 50 10 DJCARO COc1ccc(C[N@@H+]2CCCCC[C@H]2c2cccs2)c(O)c1 ZINC000033087055 563443840 /nfs/dbraw/zinc/44/38/40/563443840.db2.gz HKHTUYBAYNQYHZ-INIZCTEOSA-N 1 0 317.454 4.580 50 10 DJCARO c1ccc(-c2nc(C[NH+]3CCCCC3)[nH]c2-c2ccccc2)cc1 ZINC000005532114 181254433 /nfs/dbraw/zinc/25/44/33/181254433.db2.gz NZDWIBGZTQGVON-UHFFFAOYSA-N 1 0 317.436 4.730 50 10 DJCARO CC[n+]1c(/C=C/N2CCCc3ccccc32)ccc2ccccc21 ZINC000001234776 563280185 /nfs/dbraw/zinc/28/01/85/563280185.db2.gz LRXWQUMBYQIPNO-UHFFFAOYSA-N 1 0 315.440 4.571 50 10 DJCARO Oc1ccccc1[C@@H]1C[C@H](c2ccccc2)[C@H]2CCCC[C@H]2[NH2+]1 ZINC000247847215 563569594 /nfs/dbraw/zinc/56/95/94/563569594.db2.gz FAXYOLVJOUGVAO-AFYVEPGGSA-N 1 0 307.437 4.769 50 10 DJCARO Oc1ccccc1[C@@H]1C[C@H](c2ccccc2)[C@@H]2CCCC[C@@H]2[NH2+]1 ZINC000016956586 182065598 /nfs/dbraw/zinc/06/55/98/182065598.db2.gz FAXYOLVJOUGVAO-RNQOJCNYSA-N 1 0 307.437 4.769 50 10 DJCARO Oc1c([C@@H](c2cccs2)[NH+]2CCCCC2)ccc2cccnc21 ZINC000020507273 182225822 /nfs/dbraw/zinc/22/58/22/182225822.db2.gz SEQAWAGFJKHOJR-SFHVURJKSA-N 1 0 324.449 4.577 50 10 DJCARO COc1ccc2ccc(O)c(C[N@H+](C)[C@@H](C)c3ccccc3)c2c1 ZINC000009514989 563956321 /nfs/dbraw/zinc/95/63/21/563956321.db2.gz HCQGAUKSUREBDV-HNNXBMFYSA-N 1 0 321.420 4.747 50 10 DJCARO Oc1ccccc1[C@@H]1C[C@H](c2ccccc2)[C@H]2CCCC[C@@H]2[NH2+]1 ZINC000006598115 181359255 /nfs/dbraw/zinc/35/92/55/181359255.db2.gz FAXYOLVJOUGVAO-LMCOJAPRSA-N 1 0 307.437 4.769 50 10 DJCARO Oc1c([C@H](c2cccs2)[NH+]2CCCCC2)ccc2cccnc21 ZINC000020507271 182226109 /nfs/dbraw/zinc/22/61/09/182226109.db2.gz SEQAWAGFJKHOJR-GOSISDBHSA-N 1 0 324.449 4.577 50 10 DJCARO COc1ccc2ccc(O)c(C[N@@H+]3CC[C@@H]3c3ccccc3)c2c1 ZINC000065541257 184362847 /nfs/dbraw/zinc/36/28/47/184362847.db2.gz MLPPJNZCJSTOEZ-HXUWFJFHSA-N 1 0 319.404 4.501 50 10 DJCARO CC[N@@H+]1CCC(=C2c3ccccc3CCc3ccccc32)[C@H]1C ZINC000001481900 563284621 /nfs/dbraw/zinc/28/46/21/563284621.db2.gz NKJQZSDCCLDOQH-MRXNPFEDSA-N 1 0 303.449 4.701 50 10 in-man DJCARO Cc1cc(C)c([C@@H](C)[NH2+][C@H]2CCCc3cc(F)ccc32)c(O)c1 ZINC000225410285 563753985 /nfs/dbraw/zinc/75/39/85/563753985.db2.gz WMIFUCUQSSETKH-KDOFPFPSSA-N 1 0 313.416 4.876 50 10 DJCARO COc1ccc2ccc(O)c(C[N@H+](C)[C@H](C)c3ccccc3)c2c1 ZINC000009514990 563956442 /nfs/dbraw/zinc/95/64/42/563956442.db2.gz HCQGAUKSUREBDV-OAHLLOKOSA-N 1 0 321.420 4.747 50 10 DJCARO C[C@@H]([NH2+]Cc1ccc(N(C)C)cc1)c1cccc2ccccc21 ZINC000022787544 182334593 /nfs/dbraw/zinc/33/45/93/182334593.db2.gz QARKCQNDLRWRHE-MRXNPFEDSA-N 1 0 304.437 4.757 50 10 DJCARO CCCc1nnc(Nc2c3ccccc3[nH+]c3ccccc32)s1 ZINC000009009784 563351514 /nfs/dbraw/zinc/35/15/14/563351514.db2.gz NNPZQUUICWETQK-UHFFFAOYSA-N 1 0 320.421 4.936 50 10 DJCARO c1ccc2c(c1)[nH+]c1ccccc1c2Nc1ccc2c(c1)OCO2 ZINC000003953484 181058682 /nfs/dbraw/zinc/05/86/82/181058682.db2.gz JBNSKTRDGUTCRC-UHFFFAOYSA-N 1 0 314.344 4.860 50 10 DJCARO CC(C)(C)c1cc(C[NH+]2CCCCC2)c(O)c(C(C)(C)C)c1 ZINC000004992023 181186625 /nfs/dbraw/zinc/18/66/25/181186625.db2.gz HYWXXZKUIUIDJD-UHFFFAOYSA-N 1 0 303.490 4.973 50 10 DJCARO Oc1ccc2ccccc2c1C[N@H+](Cc1cccs1)C1CC1 ZINC000026636732 563425683 /nfs/dbraw/zinc/42/56/83/563425683.db2.gz GEIGCWKYRKHHJR-UHFFFAOYSA-N 1 0 309.434 4.772 50 10 DJCARO C1=CCN(c2ccc(C[NH2+]Cc3csc4ccccc34)cc2)C1 ZINC000101239521 563654439 /nfs/dbraw/zinc/65/44/39/563654439.db2.gz UCDHKHGFOWPXBF-UHFFFAOYSA-N 1 0 320.461 4.567 50 10 DJCARO c1ccc(C2([NH2+]Cc3ccc(N4CCCCC4)cc3)CCC2)cc1 ZINC000095957694 563932337 /nfs/dbraw/zinc/93/23/37/563932337.db2.gz OPVPVNUVIQOEQG-UHFFFAOYSA-N 1 0 320.480 4.846 50 10 DJCARO CN(C)c1ccc(C[N@@H+]2CCCCC[C@@H]2c2cccs2)cc1 ZINC000033087072 182692444 /nfs/dbraw/zinc/69/24/44/182692444.db2.gz YCRHWZXFKWATRX-GOSISDBHSA-N 1 0 314.498 4.931 50 10 DJCARO CC[N@@H+]1CCC(=C2c3ccccc3CCc3ccccc32)[C@@H]1C ZINC000002020004 563297433 /nfs/dbraw/zinc/29/74/33/563297433.db2.gz NKJQZSDCCLDOQH-INIZCTEOSA-N 1 0 303.449 4.701 50 10 in-man DJCARO Cc1cc(C)c([C@H](C)[NH2+][C@H]2CCCc3cc(F)ccc32)c(O)c1 ZINC000225410374 563754064 /nfs/dbraw/zinc/75/40/64/563754064.db2.gz WMIFUCUQSSETKH-KSSFIOAISA-N 1 0 313.416 4.876 50 10 DJCARO