smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c[nH+]ccc1NC(=O)[C@H](C)Cc1cccc(C(F)(F)F)c1 ZINC000159391746 332083864 /nfs/dbraw/zinc/08/38/64/332083864.db2.gz YRCIZEXXKQSCTJ-LLVKDONJSA-N 1 2 322.330 4.226 20 70 DIIDLO Cc1cc(N[C@@H]2CCCc3sccc32)nc(-c2cccnc2)[nH+]1 ZINC000161074651 334881463 /nfs/dbraw/zinc/88/14/63/334881463.db2.gz ICQPJINSIDETNX-OAHLLOKOSA-N 1 2 322.437 4.398 20 70 DIIDLO C[C@H]([NH2+]Cc1csc(-c2ccccc2)n1)c1cncc(F)c1 ZINC000161490643 337588451 /nfs/dbraw/zinc/58/84/51/337588451.db2.gz MCRWGOOYXUAKNI-LBPRGKRZSA-N 1 2 313.401 4.195 20 70 DIIDLO CCCCc1noc([C@@H](C)[NH2+][C@@H](CC)c2ccc(F)cc2F)n1 ZINC000160999568 521346783 /nfs/dbraw/zinc/34/67/83/521346783.db2.gz RYXMZHCSPVCKBN-ABAIWWIYSA-N 1 2 323.387 4.492 20 70 DIIDLO Cc1cc2[nH+]cn(Cc3noc(C4CCCCC4)n3)c2cc1C ZINC000160625142 334877547 /nfs/dbraw/zinc/87/75/47/334877547.db2.gz GBRZAIQBIOJYHM-UHFFFAOYSA-N 1 2 310.401 4.132 20 70 DIIDLO CCCCOc1ccc([NH2+]C2CCC(NC(C)=O)CC2)c(C)c1 ZINC000161098334 520889465 /nfs/dbraw/zinc/88/94/65/520889465.db2.gz FJVNJCLHAWHCQV-UHFFFAOYSA-N 1 2 318.461 4.033 20 70 DIIDLO CC[N@H+](Cc1ccccn1)[C@H](C)c1nc(-c2ccccc2C)no1 ZINC000161163669 521396713 /nfs/dbraw/zinc/39/67/13/521396713.db2.gz HAEOOFUVBVFZHA-OAHLLOKOSA-N 1 2 322.412 4.023 20 70 DIIDLO CC[N@@H+](Cc1ccccn1)[C@H](C)c1nc(-c2ccccc2C)no1 ZINC000161163669 521396726 /nfs/dbraw/zinc/39/67/26/521396726.db2.gz HAEOOFUVBVFZHA-OAHLLOKOSA-N 1 2 322.412 4.023 20 70 DIIDLO COc1ccc([C@H](C)[N@H+](C)Cc2csc(C3CC3)n2)cc1 ZINC000161357302 525299109 /nfs/dbraw/zinc/29/91/09/525299109.db2.gz HTWAROSFOFOSRE-LBPRGKRZSA-N 1 2 302.443 4.222 20 70 DIIDLO COc1ccc([C@H](C)[N@@H+](C)Cc2csc(C3CC3)n2)cc1 ZINC000161357302 525299120 /nfs/dbraw/zinc/29/91/20/525299120.db2.gz HTWAROSFOFOSRE-LBPRGKRZSA-N 1 2 302.443 4.222 20 70 DIIDLO FC(F)(F)c1cc[nH+]c(N[C@H]2CCO[C@H](c3ccccc3)C2)c1 ZINC000160570960 527688274 /nfs/dbraw/zinc/68/82/74/527688274.db2.gz OCVLQCAWSCTQSD-GJZGRUSLSA-N 1 2 322.330 4.433 20 70 DIIDLO Cc1c[nH+]ccc1NC(=O)[C@@H](C)Cc1cccc(C(F)(F)F)c1 ZINC000159391621 332083727 /nfs/dbraw/zinc/08/37/27/332083727.db2.gz YRCIZEXXKQSCTJ-NSHDSACASA-N 1 2 322.330 4.226 20 70 DIIDLO Cc1cc(C)c(Br)c(C(=O)Nc2cc[nH+]cc2C)c1 ZINC000159872681 332719593 /nfs/dbraw/zinc/71/95/93/332719593.db2.gz XDVPRJIXTZPRFO-UHFFFAOYSA-N 1 2 319.202 4.022 20 70 DIIDLO CCCCc1noc([C@H](C)[NH2+][C@@H](CC)c2ccc(F)cc2F)n1 ZINC000160999661 521352042 /nfs/dbraw/zinc/35/20/42/521352042.db2.gz RYXMZHCSPVCKBN-NHYWBVRUSA-N 1 2 323.387 4.492 20 70 DIIDLO CC[C@H]([NH2+][C@H](C)c1nc(C2CC2)no1)c1ccc(F)cc1F ZINC000161021952 522744418 /nfs/dbraw/zinc/74/44/18/522744418.db2.gz XZTZOQQNNVJANW-OTYXRUKQSA-N 1 2 307.344 4.027 20 70 DIIDLO CC[C@@H]([NH2+][C@H](C)c1nc(C(C)C)no1)c1ccc(F)cc1F ZINC000161041736 522941567 /nfs/dbraw/zinc/94/15/67/522941567.db2.gz UGJOYKUCGWDIHG-QMTHXVAHSA-N 1 2 309.360 4.273 20 70 DIIDLO FC(F)(F)c1cc[nH+]c(N[C@@H]2CCO[C@@H](c3ccccc3)C2)c1 ZINC000160570831 527688262 /nfs/dbraw/zinc/68/82/62/527688262.db2.gz OCVLQCAWSCTQSD-HUUCEWRRSA-N 1 2 322.330 4.433 20 70 DIIDLO Cc1cccc2nc(C[NH2+][C@@H](C)c3ccc(F)cc3Cl)cn21 ZINC000160302735 332784623 /nfs/dbraw/zinc/78/46/23/332784623.db2.gz PXSLBHGCBPSNQN-LBPRGKRZSA-N 1 2 317.795 4.286 20 70 DIIDLO CC[C@H]([NH2+][C@@H](C)c1nc(C(C)(C)C)no1)c1ccc(F)cc1F ZINC000161028431 333781333 /nfs/dbraw/zinc/78/13/33/333781333.db2.gz IISIUEUYPNGYDX-HZMBPMFUSA-N 1 2 323.387 4.447 20 70 DIIDLO Cc1cc(N[C@@H]2CCO[C@H](C3CC3)C2)c2cccc(F)c2[nH+]1 ZINC000160421874 334873312 /nfs/dbraw/zinc/87/33/12/334873312.db2.gz VBWWYLGBNBPUFW-DYVFJYSZSA-N 1 2 300.377 4.052 20 70 DIIDLO CC[N@H+](Cc1ccccn1)[C@H](C)c1ncc(-c2ccccc2)o1 ZINC000161062142 521395984 /nfs/dbraw/zinc/39/59/84/521395984.db2.gz VESBDBLPAVZUMR-OAHLLOKOSA-N 1 2 307.397 4.320 20 70 DIIDLO CC[N@@H+](Cc1ccccn1)[C@H](C)c1ncc(-c2ccccc2)o1 ZINC000161062142 521395994 /nfs/dbraw/zinc/39/59/94/521395994.db2.gz VESBDBLPAVZUMR-OAHLLOKOSA-N 1 2 307.397 4.320 20 70 DIIDLO CC[C@@H]([NH2+][C@@H](C)c1nc(C(C)C)no1)c1ccc(F)cc1F ZINC000161041497 522917886 /nfs/dbraw/zinc/91/78/86/522917886.db2.gz UGJOYKUCGWDIHG-IINYFYTJSA-N 1 2 309.360 4.273 20 70 DIIDLO Cc1cccc([C@H]2CCC[N@H+]2Cc2csc(C(C)C)n2)n1 ZINC000160438328 333343083 /nfs/dbraw/zinc/34/30/83/333343083.db2.gz VBEMMJDEXDEVRE-MRXNPFEDSA-N 1 2 301.459 4.307 20 70 DIIDLO Cc1cccc([C@H]2CCC[N@@H+]2Cc2csc(C(C)C)n2)n1 ZINC000160438328 333343085 /nfs/dbraw/zinc/34/30/85/333343085.db2.gz VBEMMJDEXDEVRE-MRXNPFEDSA-N 1 2 301.459 4.307 20 70 DIIDLO CC(C)[C@@H]([NH2+]Cc1noc(-c2ccsc2)n1)c1ccccc1 ZINC000160609913 519799284 /nfs/dbraw/zinc/79/92/84/519799284.db2.gz GNDLUCRJEHWXRC-MRXNPFEDSA-N 1 2 313.426 4.285 20 70 DIIDLO CC[N@H+](Cc1ccccn1)[C@@H](C)c1nc(-c2ccccc2C)no1 ZINC000161163560 521396746 /nfs/dbraw/zinc/39/67/46/521396746.db2.gz HAEOOFUVBVFZHA-HNNXBMFYSA-N 1 2 322.412 4.023 20 70 DIIDLO CC[N@@H+](Cc1ccccn1)[C@@H](C)c1nc(-c2ccccc2C)no1 ZINC000161163560 521396756 /nfs/dbraw/zinc/39/67/56/521396756.db2.gz HAEOOFUVBVFZHA-HNNXBMFYSA-N 1 2 322.412 4.023 20 70 DIIDLO Cc1ncsc1C[N@H+](Cc1ccco1)Cc1cccs1 ZINC000160663641 527500362 /nfs/dbraw/zinc/50/03/62/527500362.db2.gz JRDLQIRPKHLHSZ-UHFFFAOYSA-N 1 2 304.440 4.308 20 70 DIIDLO Cc1ncsc1C[N@@H+](Cc1ccco1)Cc1cccs1 ZINC000160663641 527500368 /nfs/dbraw/zinc/50/03/68/527500368.db2.gz JRDLQIRPKHLHSZ-UHFFFAOYSA-N 1 2 304.440 4.308 20 70 DIIDLO CCc1noc(C)c1CSCc1cn2cc(Cl)ccc2[nH+]1 ZINC000159830161 332712069 /nfs/dbraw/zinc/71/20/69/332712069.db2.gz DTMLJLQIZZGKHS-UHFFFAOYSA-N 1 2 321.833 4.280 20 70 DIIDLO c1ncc(C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)s1 ZINC000160701665 526612021 /nfs/dbraw/zinc/61/20/21/526612021.db2.gz PMKUSNIYEMZJAU-ZDUSSCGKSA-N 1 2 301.440 4.090 20 70 DIIDLO c1ncc(C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)s1 ZINC000160701665 526612024 /nfs/dbraw/zinc/61/20/24/526612024.db2.gz PMKUSNIYEMZJAU-ZDUSSCGKSA-N 1 2 301.440 4.090 20 70 DIIDLO Cc1cc(C)c(NC(=O)c2cncc(-c3ccccc3)c2)c(C)[nH+]1 ZINC000160788167 333660935 /nfs/dbraw/zinc/66/09/35/333660935.db2.gz LQJMEPXYFDBVRU-UHFFFAOYSA-N 1 2 317.392 4.321 20 70 DIIDLO Cc1cc(C)c(Br)c(C(=O)Nc2cc[nH+]c(C)c2)c1 ZINC000161458077 337585988 /nfs/dbraw/zinc/58/59/88/337585988.db2.gz GNCMAXQPGIRELX-UHFFFAOYSA-N 1 2 319.202 4.022 20 70 DIIDLO CCc1nnc(C[NH2+][C@H](C)c2ccccc2Oc2ccccc2)[nH]1 ZINC000160402651 522355045 /nfs/dbraw/zinc/35/50/45/522355045.db2.gz JCQYJPRTABTQEI-CQSZACIVSA-N 1 2 322.412 4.010 20 70 DIIDLO CC[C@H]([NH2+][C@@H](C)c1nc(C2CC2)no1)c1ccc(F)cc1F ZINC000161021712 522701092 /nfs/dbraw/zinc/70/10/92/522701092.db2.gz XZTZOQQNNVJANW-XPTSAGLGSA-N 1 2 307.344 4.027 20 70 DIIDLO CCc1nnc(C[NH2+][C@@H](C)c2ccccc2Oc2ccccc2)[nH]1 ZINC000160402522 522347685 /nfs/dbraw/zinc/34/76/85/522347685.db2.gz JCQYJPRTABTQEI-AWEZNQCLSA-N 1 2 322.412 4.010 20 70 DIIDLO Cc1cccc(C)c1C[NH2+][C@@H](C)c1nc(Cc2ccccc2)no1 ZINC000160325863 524261975 /nfs/dbraw/zinc/26/19/75/524261975.db2.gz GGFZOPLHFWBNTM-INIZCTEOSA-N 1 2 321.424 4.128 20 70 DIIDLO COc1ccc([C@@H](C)[N@H+](C)Cc2csc(C3CC3)n2)cc1 ZINC000161357421 525129485 /nfs/dbraw/zinc/12/94/85/525129485.db2.gz HTWAROSFOFOSRE-GFCCVEGCSA-N 1 2 302.443 4.222 20 70 DIIDLO COc1ccc([C@@H](C)[N@@H+](C)Cc2csc(C3CC3)n2)cc1 ZINC000161357421 525129493 /nfs/dbraw/zinc/12/94/93/525129493.db2.gz HTWAROSFOFOSRE-GFCCVEGCSA-N 1 2 302.443 4.222 20 70 DIIDLO FC(F)(F)c1cc[nH+]c(N[C@@H]2CCO[C@H](c3ccccc3)C2)c1 ZINC000160570725 527688314 /nfs/dbraw/zinc/68/83/14/527688314.db2.gz OCVLQCAWSCTQSD-CABCVRRESA-N 1 2 322.330 4.433 20 70 DIIDLO CCCCc1noc([C@H](C)[NH2+][C@H](CC)c2ccc(F)cc2F)n1 ZINC000160999906 521351606 /nfs/dbraw/zinc/35/16/06/521351606.db2.gz RYXMZHCSPVCKBN-XHDPSFHLSA-N 1 2 323.387 4.492 20 70 DIIDLO CCc1noc(C)c1CSCc1ccc(-n2cc[nH+]c2)cc1 ZINC000160034719 332749139 /nfs/dbraw/zinc/74/91/39/332749139.db2.gz RFGYDMZMFUGMOU-UHFFFAOYSA-N 1 2 313.426 4.165 20 70 DIIDLO Fc1ccc(SCc2ccc(-n3cc[nH+]c3)cc2)cc1F ZINC000217777876 337319702 /nfs/dbraw/zinc/31/97/02/337319702.db2.gz JALIVWNIIRGCIP-UHFFFAOYSA-N 1 2 302.349 4.443 20 70 DIIDLO FC(F)(F)c1cc[nH+]c(N[C@H]2CCO[C@@H](c3ccccc3)C2)c1 ZINC000160571104 527688437 /nfs/dbraw/zinc/68/84/37/527688437.db2.gz OCVLQCAWSCTQSD-LSDHHAIUSA-N 1 2 322.330 4.433 20 70 DIIDLO Cc1cc(N[C@H]2CCO[C@@H](c3ccccc3)C2)nc(C(C)C)[nH+]1 ZINC000160602673 334877362 /nfs/dbraw/zinc/87/73/62/334877362.db2.gz HZCUCICQQSTEOL-DLBZAZTESA-N 1 2 311.429 4.241 20 70 DIIDLO C[C@@H]([NH2+]Cc1csc(-c2ccccc2)n1)c1cncc(F)c1 ZINC000161490758 337588475 /nfs/dbraw/zinc/58/84/75/337588475.db2.gz MCRWGOOYXUAKNI-GFCCVEGCSA-N 1 2 313.401 4.195 20 70 DIIDLO Cc1cc(NC(=O)c2cc(C(C)C)nc3ccccc32)cc[nH+]1 ZINC000217038204 340486488 /nfs/dbraw/zinc/48/64/88/340486488.db2.gz QUCJYXBPHWKECB-UHFFFAOYSA-N 1 2 305.381 4.314 20 70 DIIDLO C[N@H+](Cc1csc(C2CC2)n1)Cc1ccc(OC(F)F)cc1 ZINC000161285716 523524045 /nfs/dbraw/zinc/52/40/45/523524045.db2.gz CDXACIANWOUBJC-UHFFFAOYSA-N 1 2 324.396 4.254 20 70 DIIDLO C[N@@H+](Cc1csc(C2CC2)n1)Cc1ccc(OC(F)F)cc1 ZINC000161285716 523524054 /nfs/dbraw/zinc/52/40/54/523524054.db2.gz CDXACIANWOUBJC-UHFFFAOYSA-N 1 2 324.396 4.254 20 70 DIIDLO Fc1cc(Cl)cc(CNc2ccc(N3CCCC3)[nH+]c2)c1 ZINC000160850679 338567337 /nfs/dbraw/zinc/56/73/37/338567337.db2.gz GEMAJYKSMSRSIZ-UHFFFAOYSA-N 1 2 305.784 4.086 20 70 DIIDLO Cc1cccc(C)c1C[NH2+][C@H](C)c1nc(Cc2ccccc2)no1 ZINC000160325984 524263244 /nfs/dbraw/zinc/26/32/44/524263244.db2.gz GGFZOPLHFWBNTM-MRXNPFEDSA-N 1 2 321.424 4.128 20 70 DIIDLO C[C@@H](CCn1cccn1)Nc1cccc([NH+]2CCCCCC2)c1 ZINC000159469069 332136714 /nfs/dbraw/zinc/13/67/14/332136714.db2.gz UVTAIUYUUUAPMG-KRWDZBQOSA-N 1 2 312.461 4.154 20 70 DIIDLO C[C@H](CCn1cccn1)Nc1cccc([NH+]2CCCCCC2)c1 ZINC000159469204 332136817 /nfs/dbraw/zinc/13/68/17/332136817.db2.gz UVTAIUYUUUAPMG-QGZVFWFLSA-N 1 2 312.461 4.154 20 70 DIIDLO CC[N@H+](Cc1ccccn1)[C@@H](C)c1ncc(-c2ccccc2)o1 ZINC000161062007 521395468 /nfs/dbraw/zinc/39/54/68/521395468.db2.gz VESBDBLPAVZUMR-HNNXBMFYSA-N 1 2 307.397 4.320 20 70 DIIDLO CC[N@@H+](Cc1ccccn1)[C@@H](C)c1ncc(-c2ccccc2)o1 ZINC000161062007 521395473 /nfs/dbraw/zinc/39/54/73/521395473.db2.gz VESBDBLPAVZUMR-HNNXBMFYSA-N 1 2 307.397 4.320 20 70 DIIDLO CC[C@H]([NH2+][C@@H](C)c1nc(C(C)C)no1)c1ccc(F)cc1F ZINC000161041361 522701730 /nfs/dbraw/zinc/70/17/30/522701730.db2.gz UGJOYKUCGWDIHG-HZMBPMFUSA-N 1 2 309.360 4.273 20 70 DIIDLO CC[C@@H]([NH2+][C@@H](C)c1nc(C2CC2)no1)c1ccc(F)cc1F ZINC000161021832 522916418 /nfs/dbraw/zinc/91/64/18/522916418.db2.gz XZTZOQQNNVJANW-LKFCYVNXSA-N 1 2 307.344 4.027 20 70 DIIDLO CC[C@@H]([NH2+][C@H](C)c1nc(C2CC2)no1)c1ccc(F)cc1F ZINC000161022050 522941013 /nfs/dbraw/zinc/94/10/13/522941013.db2.gz XZTZOQQNNVJANW-YMTOWFKASA-N 1 2 307.344 4.027 20 70 DIIDLO c1ncc(C[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)s1 ZINC000160701809 526610747 /nfs/dbraw/zinc/61/07/47/526610747.db2.gz PMKUSNIYEMZJAU-CYBMUJFWSA-N 1 2 301.440 4.090 20 70 DIIDLO c1ncc(C[N@H+]2CCC[C@@H]2c2nc3ccccc3s2)s1 ZINC000160701809 526610754 /nfs/dbraw/zinc/61/07/54/526610754.db2.gz PMKUSNIYEMZJAU-CYBMUJFWSA-N 1 2 301.440 4.090 20 70 DIIDLO CC(C)c1cc(N[C@H]2CCO[C@H](C3CC3)C2)nc(C(C)C)[nH+]1 ZINC000160269451 334870165 /nfs/dbraw/zinc/87/01/65/334870165.db2.gz JERWPLLNOKIRLC-HOCLYGCPSA-N 1 2 303.450 4.093 20 70 DIIDLO CC(C)[C@H]([NH2+]Cc1noc(-c2ccsc2)n1)c1ccccc1 ZINC000160609790 519821156 /nfs/dbraw/zinc/82/11/56/519821156.db2.gz GNDLUCRJEHWXRC-INIZCTEOSA-N 1 2 313.426 4.285 20 70 DIIDLO CCCCc1noc([C@@H](C)[NH2+][C@H](CC)c2ccc(F)cc2F)n1 ZINC000160999775 521347472 /nfs/dbraw/zinc/34/74/72/521347472.db2.gz RYXMZHCSPVCKBN-IAQYHMDHSA-N 1 2 323.387 4.492 20 70 DIIDLO O=C(NCCC1=CCCC1)c1cccc(Oc2cc[nH+]cc2)c1 ZINC000160292219 332783418 /nfs/dbraw/zinc/78/34/18/332783418.db2.gz VOGZFZDAIFFYLD-UHFFFAOYSA-N 1 2 308.381 4.104 20 70 DIIDLO Cc1cccc(-c2cncc(C(=O)Nc3cc[nH+]c(C)c3)c2)c1 ZINC000160559434 332821824 /nfs/dbraw/zinc/82/18/24/332821824.db2.gz COQAVVCYJCCMLC-UHFFFAOYSA-N 1 2 303.365 4.013 20 70 DIIDLO CC[C@H]([NH2+][C@H](C)c1nc(C(C)C)no1)c1ccc(F)cc1F ZINC000161041619 522745043 /nfs/dbraw/zinc/74/50/43/522745043.db2.gz UGJOYKUCGWDIHG-YGRLFVJLSA-N 1 2 309.360 4.273 20 70 DIIDLO COCc1ccc(C[N@H+](Cc2ccco2)Cc2cccs2)o1 ZINC000160653079 522971311 /nfs/dbraw/zinc/97/13/11/522971311.db2.gz RRICYHUCNCKZEJ-UHFFFAOYSA-N 1 2 317.410 4.283 20 70 DIIDLO COCc1ccc(C[N@@H+](Cc2ccco2)Cc2cccs2)o1 ZINC000160653079 522971320 /nfs/dbraw/zinc/97/13/20/522971320.db2.gz RRICYHUCNCKZEJ-UHFFFAOYSA-N 1 2 317.410 4.283 20 70 DIIDLO