smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000102511762 1245302143 /nfs/dbraw/zinc/30/21/43/1245302143.db2.gz FAUAAPWDYQHLEA-QINSGFPZSA-N 1 1 357.414 0.484 50 10 FCCAMO CCCN1C(=O)C(=CNCC(C)(C)[NH+]2CCOCC2)C(=O)NC1=S ZINC000105490368 488509614 /nfs/dbraw/zinc/50/96/14/488509614.db2.gz WVLUYOGVWXDNMU-ZRDIBKRKSA-N 1 1 354.476 0.224 50 10 FCCAMO COc1ccc(N2C(=O)C(=CNCCC[NH+](C)C)C(=O)NC2=S)cc1 ZINC000002285233 536658117 /nfs/dbraw/zinc/65/81/17/536658117.db2.gz CUAHTBURLUTWOR-SDNWHVSQSA-N 1 1 362.455 0.868 50 10 FCCAMO CC(=O)N1CC[N@H+](C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@@H](O)C1 ZINC000091770723 132203756 /nfs/dbraw/zinc/20/37/56/132203756.db2.gz LWQCMZZFHSQQSR-KRWDZBQOSA-N 1 1 361.442 0.909 50 10 FCCAMO CCOc1ccc(N2C(=O)C(=CNCC[NH+](C)C)C(=O)NC2=S)cc1 ZINC000019362706 487604501 /nfs/dbraw/zinc/60/45/01/487604501.db2.gz BOIYDELPYVPNAS-SDNWHVSQSA-N 1 1 362.455 0.868 50 10 FCCAMO COc1ccc(CN2C(=O)NC(=O)C(=CNCCC[NH+](C)C)C2=O)cc1 ZINC000100770848 206225140 /nfs/dbraw/zinc/22/51/40/206225140.db2.gz UEXAOKSLULMCLW-RVDMUPIBSA-N 1 1 360.414 0.699 50 10 FCCAMO CN(CC(=O)NC1CC1)C(=O)C[N@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000016387123 487590119 /nfs/dbraw/zinc/59/01/19/487590119.db2.gz RKFAAPVCBYNWJV-UHFFFAOYSA-N 1 1 374.485 0.692 50 10 FCCAMO CN(CC(=O)NC1CC1)C(=O)C[N@@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000016387123 487590123 /nfs/dbraw/zinc/59/01/23/487590123.db2.gz RKFAAPVCBYNWJV-UHFFFAOYSA-N 1 1 374.485 0.692 50 10 FCCAMO CCN1C(=O)C(=CNCC(C)(C)[NH+]2CCOCC2)C(=O)N(CC)C1=S ZINC000025436560 487665490 /nfs/dbraw/zinc/66/54/90/487665490.db2.gz ZQPGATDINHNVCJ-UHFFFAOYSA-N 1 1 368.503 0.566 50 10 FCCAMO CC1(C)OCC([N+](=O)[O-])([N+](=O)Nc2nonc2N2CCOCC2)CO1 ZINC000225423258 488450217 /nfs/dbraw/zinc/45/02/17/488450217.db2.gz YTGHWSSNSYINFR-UHFFFAOYSA-N 1 1 359.319 0.148 50 10 FCCAMO COc1cccc(N2C(=O)C(=CNCCC[NH+](C)C)C(=O)NC2=S)c1 ZINC000002304020 132383225 /nfs/dbraw/zinc/38/32/25/132383225.db2.gz MXNUFOGWAYKXJX-SDNWHVSQSA-N 1 1 362.455 0.868 50 10 FCCAMO C[NH+](C)CCCNC=C1C(=O)NC(=S)N(c2ccccc2F)C1=O ZINC000002300140 132383272 /nfs/dbraw/zinc/38/32/72/132383272.db2.gz BVAAWRKWDQHVAU-ZHACJKMWSA-N 1 1 350.419 0.999 50 10 FCCAMO C[N+](C)(C)CCNC=C1C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O ZINC000006933113 207178227 /nfs/dbraw/zinc/17/82/27/207178227.db2.gz SJVZSPBZBXSMIK-UHFFFAOYSA-O 1 1 363.413 0.626 50 10 FCCAMO CCCCCCN1C(=O)NC(=O)C(=CNCCN2CC[NH2+]CC2)C1=O ZINC000019368021 487604374 /nfs/dbraw/zinc/60/43/74/487604374.db2.gz OSXPBELEBDWIOK-YPKPFQOOSA-N 1 1 351.451 0.024 50 10 FCCAMO Cc1ccc(N2C(=O)C(=CNCCN3CC[NH2+]CC3)C(=O)NC2=S)cc1 ZINC000019949985 487608396 /nfs/dbraw/zinc/60/83/96/487608396.db2.gz UEYCCULRKDSWSL-NTCAYCPXSA-N 1 1 373.482 0.121 50 10 FCCAMO COc1ccc(CN2C(=O)NC(=O)C(=CNCCC[NH+](C)C)C2=O)cc1 ZINC000001780364 210370154 /nfs/dbraw/zinc/37/01/54/210370154.db2.gz UEXAOKSLULMCLW-PTNGSMBKSA-N 1 1 360.414 0.699 50 10 FCCAMO CC(=O)N1CC[N@H+](C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@H](O)C1 ZINC000091770721 132203809 /nfs/dbraw/zinc/20/38/09/132203809.db2.gz LWQCMZZFHSQQSR-QGZVFWFLSA-N 1 1 361.442 0.909 50 10 FCCAMO CCCCCCN1C(=O)NC(=O)C(=CNCCN2CC[NH2+]CC2)C1=O ZINC000100788329 488494532 /nfs/dbraw/zinc/49/45/32/488494532.db2.gz OSXPBELEBDWIOK-BUHFOSPRSA-N 1 1 351.451 0.024 50 10 FCCAMO O=C(NC1CC1)[C@H]1C[N@H+](C2CCN(c3ccc4c(c3)OCO4)CC2)CCN1 ZINC000072164624 136143435 /nfs/dbraw/zinc/14/34/35/136143435.db2.gz KORBAILPIRYYEG-QGZVFWFLSA-N 1 1 372.469 0.937 50 10 FCCAMO COc1ccc(N2C(=O)C(=CNCC[N+](C)(C)C)C(=O)NC2=S)cc1 ZINC000005926472 487492870 /nfs/dbraw/zinc/49/28/70/487492870.db2.gz PVJSNPCZGCVIMQ-UHFFFAOYSA-O 1 1 363.463 0.623 50 10 FCCAMO CN(C)CC[N@@H+](C)C[C@@H]1CN(C(=O)c2cccc(O)c2O)C[C@@H]1CO ZINC000091643884 524061124 /nfs/dbraw/zinc/06/11/24/524061124.db2.gz RCJCCPJLJAOSBN-ZIAGYGMSSA-N 1 1 351.447 0.272 50 10 FCCAMO CN(CC[NH+](C)C)C[C@@H]1CN(C(=O)c2cccc(O)c2O)C[C@@H]1CO ZINC000091643884 524061125 /nfs/dbraw/zinc/06/11/25/524061125.db2.gz RCJCCPJLJAOSBN-ZIAGYGMSSA-N 1 1 351.447 0.272 50 10 FCCAMO Cc1cccc(N2C(=O)C(=CNCCN3CC[NH2+]CC3)C(=O)NC2=S)c1 ZINC000020024900 487608025 /nfs/dbraw/zinc/60/80/25/487608025.db2.gz OFEVPIBEWWMVKX-NTCAYCPXSA-N 1 1 373.482 0.121 50 10 FCCAMO COC(=O)CC1=NN(c2ccccc2)C(=O)C1=C(C)NN1CC[NH+](C)CC1 ZINC000054254440 1210824654 /nfs/dbraw/zinc/82/46/54/1210824654.db2.gz LBPJKWZBEIBUFB-JXAWBTAJSA-N 1 1 371.441 0.978 50 10 FCCAMO C[NH+](C)CCCNC=C1C(=O)NC(=S)N(c2ccc(F)cc2)C1=O ZINC000002365103 132383360 /nfs/dbraw/zinc/38/33/60/132383360.db2.gz QIGRVNGHQLMYNG-JLHYYAGUSA-N 1 1 350.419 0.999 50 10 FCCAMO C[NH+](C)CCCNC=C1C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O ZINC000100797951 222254408 /nfs/dbraw/zinc/25/44/08/222254408.db2.gz IPVIDZYNWHDMHZ-NTCAYCPXSA-N 1 1 362.405 0.872 50 10 FCCAMO COc1ccccc1N1C(=O)C(=CNCCC[NH+](C)C)C(=O)NC1=S ZINC000019996292 487608159 /nfs/dbraw/zinc/60/81/59/487608159.db2.gz QMJVBAGINOFRGG-VAWYXSNFSA-N 1 1 362.455 0.868 50 10 FCCAMO C[NH+](C)CCCNC=C1C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O ZINC000002308430 487470184 /nfs/dbraw/zinc/47/01/84/487470184.db2.gz IPVIDZYNWHDMHZ-QINSGFPZSA-N 1 1 362.405 0.872 50 10 FCCAMO O=C(NC1CC1)[C@@H]1C[N@H+](C2CCN(c3ccc4c(c3)OCO4)CC2)CCN1 ZINC000072164623 136143567 /nfs/dbraw/zinc/14/35/67/136143567.db2.gz KORBAILPIRYYEG-KRWDZBQOSA-N 1 1 372.469 0.937 50 10 FCCAMO