smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)[C@@H]1CCN(C(=O)NC[C@H]2CC[N@H+](C3CC3)C2)C1 ZINC000328651618 546037957 /nfs/dbraw/zinc/03/79/57/546037957.db2.gz BNTIGZXKJLKHBW-DGCLKSJQSA-N 1 1 315.439 0.504 40 30 DCEBMO C=CCN1CCN(C)C(=O)[C@@]12CC[N@H+](Cc1cnn(C)c1)C2 ZINC000096229569 395750235 /nfs/dbraw/zinc/75/02/35/395750235.db2.gz YNGVPMVBPZDMGH-INIZCTEOSA-N 1 1 303.410 0.325 40 30 DCEBMO C=CC[N@H+]1CCOC[C@]2(CN(c3ncc(F)cn3)CCO2)C1 ZINC000096229408 395750345 /nfs/dbraw/zinc/75/03/45/395750345.db2.gz FAEGXIDNFHJGHE-OAHLLOKOSA-N 1 1 308.357 0.709 40 30 DCEBMO C=CC[N@@H+]1CCOC[C@]2(CN(c3ncc(F)cn3)CCO2)C1 ZINC000096229408 395750348 /nfs/dbraw/zinc/75/03/48/395750348.db2.gz FAEGXIDNFHJGHE-OAHLLOKOSA-N 1 1 308.357 0.709 40 30 DCEBMO CCCCCCCNC(=O)C(=O)NCCC[NH+]1CCOCC1 ZINC000408706800 528134011 /nfs/dbraw/zinc/13/40/11/528134011.db2.gz DMOHWOFSXALTHQ-UHFFFAOYSA-N 1 1 313.442 0.912 40 30 DCEBMO COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(O)[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000014447051 395689462 /nfs/dbraw/zinc/68/94/62/395689462.db2.gz YYCRAERBSFHMPL-XFKAJCMBSA-N 1 1 313.353 0.824 40 30 biogenic,in-vitro DCEBMO C#CCOC[C@H](O)C[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000504603017 1190699204 /nfs/dbraw/zinc/69/92/04/1190699204.db2.gz FGWYSSQLUOTENV-QLFBSQMISA-N 1 1 302.374 0.278 40 30 DCEBMO C=CC[N@H+]1C[C@@H]2CN(C(=O)COC)CCC[C@]2(C(=O)OCC)C1 ZINC000096055988 395741742 /nfs/dbraw/zinc/74/17/42/395741742.db2.gz NAXJVQVRSQNGLO-PBHICJAKSA-N 1 1 324.421 0.923 40 30 DCEBMO C=CC[N@H+]1CCOC[C@]2(CN(C(=O)c3ccnnc3)CCO2)C1 ZINC000096076835 395743081 /nfs/dbraw/zinc/74/30/81/395743081.db2.gz NUSBMKQBUUTASX-MRXNPFEDSA-N 1 1 318.377 0.206 40 30 DCEBMO C=CCN1CCN(C)C(=O)[C@]12CC[N@@H+](Cc1ccccn1)C2 ZINC000096229567 415578140 /nfs/dbraw/zinc/57/81/40/415578140.db2.gz HBUJRAMCHCFUNB-QGZVFWFLSA-N 1 1 300.406 0.986 40 30 DCEBMO COCCN1C(=O)CO[C@H]2C[N@@H+](Cc3cccc(C#N)c3)C[C@H]21 ZINC000067897275 415389411 /nfs/dbraw/zinc/38/94/11/415389411.db2.gz BGWAUGZRKFEHBY-CVEARBPZSA-N 1 1 315.373 0.616 40 30 biogenic,in-vitro DCEBMO COCCN1C(=O)CO[C@H]2C[N@H+](Cc3cccc(C#N)c3)C[C@H]21 ZINC000067897275 415389416 /nfs/dbraw/zinc/38/94/16/415389416.db2.gz BGWAUGZRKFEHBY-CVEARBPZSA-N 1 1 315.373 0.616 40 30 biogenic,in-vitro DCEBMO C=CC[N@H+]1CCOC[C@@]2(CN(C(=O)c3ccnnc3)CCO2)C1 ZINC000096076836 395743188 /nfs/dbraw/zinc/74/31/88/395743188.db2.gz NUSBMKQBUUTASX-INIZCTEOSA-N 1 1 318.377 0.206 40 30 DCEBMO C=CCOCc1nnc2n1CC[N@H+](Cc1cnn(C)c1)CC2 ZINC000096084569 395744005 /nfs/dbraw/zinc/74/40/05/395744005.db2.gz NQTZYLCYTWGPMG-UHFFFAOYSA-N 1 1 302.382 0.773 40 30 DCEBMO COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@]4(O)[C@H](C2)[N@@H+](C)CC[C@@]314 ZINC000035780661 415190485 /nfs/dbraw/zinc/19/04/85/415190485.db2.gz YYCRAERBSFHMPL-LIRZEXBASA-N 1 1 313.353 0.824 40 30 biogenic,in-vitro DCEBMO C=CCO[C@@H]1CC[N@H+](CC(=O)N(C)C)[C@H]1Cc1cnn(C)c1 ZINC000096069867 395742444 /nfs/dbraw/zinc/74/24/44/395742444.db2.gz IQJVNLNZAPHAIC-LSDHHAIUSA-N 1 1 306.410 0.696 40 30 DCEBMO C/C(=N\NC(N)=S)c1cnc(N2CC[NH+](C)CC2)nc1C ZINC000025559480 518463154 /nfs/dbraw/zinc/46/31/54/518463154.db2.gz LAXUALWEGWNJBA-LICLKQGHSA-N 1 1 307.427 0.094 40 30 DCEBMO C[N@@H+]1CCc2c(C#N)c(NC(=O)CN3CCOCC3)sc2C1 ZINC000408582988 529811838 /nfs/dbraw/zinc/81/18/38/529811838.db2.gz QLFXTFRKPIYFTI-UHFFFAOYSA-N 1 1 320.418 0.878 40 30 DCEBMO C[N@H+]1CCc2c(C#N)c(NC(=O)CN3CCOCC3)sc2C1 ZINC000408582988 529811839 /nfs/dbraw/zinc/81/18/39/529811839.db2.gz QLFXTFRKPIYFTI-UHFFFAOYSA-N 1 1 320.418 0.878 40 30 DCEBMO CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@@H]2[N@@H+]1C ZINC000096182534 395747404 /nfs/dbraw/zinc/74/74/04/395747404.db2.gz CZZYJEHMDHYXGZ-KFWWJZLASA-N 1 1 312.373 0.449 40 30 DCEBMO CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@@H]2[N@H+]1C ZINC000096182534 395747406 /nfs/dbraw/zinc/74/74/06/395747406.db2.gz CZZYJEHMDHYXGZ-KFWWJZLASA-N 1 1 312.373 0.449 40 30 DCEBMO C=CC[N@@H+]1Cc2nnn(CC)c2[C@H](COCC(=O)N(C)C)C1 ZINC000096045555 415578086 /nfs/dbraw/zinc/57/80/86/415578086.db2.gz ZZVPBVABXLHWMS-LBPRGKRZSA-N 1 1 307.398 0.488 40 30 DCEBMO C=CC[N@H+]1Cc2nnn(CC)c2[C@H](COCC(=O)N(C)C)C1 ZINC000096045555 415578092 /nfs/dbraw/zinc/57/80/92/415578092.db2.gz ZZVPBVABXLHWMS-LBPRGKRZSA-N 1 1 307.398 0.488 40 30 DCEBMO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2/C=N\NC(N)=S)CC1 ZINC000409007634 529777585 /nfs/dbraw/zinc/77/75/85/529777585.db2.gz PYLVXIPXKGOHKT-DHDCSXOGSA-N 1 1 322.394 0.514 40 30 DCEBMO COc1ccc2c3c1O[C@H]1C(=O)C=C[C@]4(O)[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000002040402 395681261 /nfs/dbraw/zinc/68/12/61/395681261.db2.gz YYCRAERBSFHMPL-QCSYZSNVSA-N 1 1 313.353 0.824 40 30 biogenic,in-vitro DCEBMO C=CCO[C@H]1CC[N@H+](CC(=O)N(C)C)[C@H]1Cc1cnn(C)c1 ZINC000096200681 395748856 /nfs/dbraw/zinc/74/88/56/395748856.db2.gz IQJVNLNZAPHAIC-GJZGRUSLSA-N 1 1 306.410 0.696 40 30 DCEBMO C=CC[N@H+]1CCOC[C@@]2(CN(c3ncc(F)cn3)CCO2)C1 ZINC000096229409 395750567 /nfs/dbraw/zinc/75/05/67/395750567.db2.gz FAEGXIDNFHJGHE-HNNXBMFYSA-N 1 1 308.357 0.709 40 30 DCEBMO C=CC[N@@H+]1CCOC[C@@]2(CN(c3ncc(F)cn3)CCO2)C1 ZINC000096229409 395750569 /nfs/dbraw/zinc/75/05/69/395750569.db2.gz FAEGXIDNFHJGHE-HNNXBMFYSA-N 1 1 308.357 0.709 40 30 DCEBMO C=CCN1CCN(C)C(=O)[C@@]12CC[N@@H+](Cc1ccccn1)C2 ZINC000096229566 395750221 /nfs/dbraw/zinc/75/02/21/395750221.db2.gz HBUJRAMCHCFUNB-KRWDZBQOSA-N 1 1 300.406 0.986 40 30 DCEBMO N#Cc1ccccc1OCC(=O)NCCC[NH+]1CCOCC1 ZINC000032501787 395711089 /nfs/dbraw/zinc/71/10/89/395711089.db2.gz ZKWLEYJACPPICP-UHFFFAOYSA-N 1 1 303.362 0.776 40 30 DCEBMO C=CC[N@@H+]1CCOC[C@]2(CN(Cc3cnn(C)c3)CCO2)C1 ZINC000096049785 395741431 /nfs/dbraw/zinc/74/14/31/395741431.db2.gz VMJDMKMAHPSIME-MRXNPFEDSA-N 1 1 306.410 0.509 40 30 DCEBMO C=CCOC[C@H](O)C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000005631270 415134387 /nfs/dbraw/zinc/13/43/87/415134387.db2.gz HETZRKDPACLXIP-RRFJBIMHSA-N 1 1 304.390 0.831 40 30 DCEBMO C=CC[N@@H+]1CCOC[C@@]2(CN(Cc3cnn(C)c3)CCO2)C1 ZINC000096049786 395741515 /nfs/dbraw/zinc/74/15/15/395741515.db2.gz VMJDMKMAHPSIME-INIZCTEOSA-N 1 1 306.410 0.509 40 30 DCEBMO C=CC[N@H+]1CCOC[C@@]2(CN(C(=O)[C@H]3CCOC3)CCO2)C1 ZINC000107237404 415659555 /nfs/dbraw/zinc/65/95/55/415659555.db2.gz UHVUQPKSNCPJRX-HOCLYGCPSA-N 1 1 310.394 0.139 40 30 DCEBMO C=CCN1CCN(C)C(=O)[C@]12CC[N@H+](Cc1cncn1C)C2 ZINC000096229570 415577889 /nfs/dbraw/zinc/57/78/89/415577889.db2.gz PIXRHMNLKQZAMS-MRXNPFEDSA-N 1 1 303.410 0.325 40 30 DCEBMO C#CC[N@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C ZINC000020503937 415155938 /nfs/dbraw/zinc/15/59/38/415155938.db2.gz CPBQVTFLENIRBR-HRCADAONSA-N 1 1 306.454 0.969 40 30 biogenic,in-vitro DCEBMO C#CCN(C)C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C ZINC000020503937 415155945 /nfs/dbraw/zinc/15/59/45/415155945.db2.gz CPBQVTFLENIRBR-HRCADAONSA-N 1 1 306.454 0.969 40 30 biogenic,in-vitro DCEBMO C=CC[N@H+]1CCOC[C@@]2(CN(C(=O)c3cc[nH]n3)CCO2)C1 ZINC000096229415 395750599 /nfs/dbraw/zinc/75/05/99/395750599.db2.gz VGLJIKAEIOWBBP-HNNXBMFYSA-N 1 1 306.366 0.139 40 30 DCEBMO C=CC[N@@H+]1CCOC[C@@]2(CN(C(=O)c3ccn[nH]3)CCO2)C1 ZINC000096229415 395750600 /nfs/dbraw/zinc/75/06/00/395750600.db2.gz VGLJIKAEIOWBBP-HNNXBMFYSA-N 1 1 306.366 0.139 40 30 DCEBMO C=CC[N@H+]1CCOC[C@@]2(CN(C(=O)c3ccn[nH]3)CCO2)C1 ZINC000096229415 395750601 /nfs/dbraw/zinc/75/06/01/395750601.db2.gz VGLJIKAEIOWBBP-HNNXBMFYSA-N 1 1 306.366 0.139 40 30 DCEBMO N=C(N)NN=C1CC(=NNC(N)=[NH2+])c2cc3ccccc3cc21 ZINC000017121087 415155695 /nfs/dbraw/zinc/15/56/95/415155695.db2.gz UJQDRPLHEPIIAC-ZIOPAAQOSA-N 1 1 308.349 0.618 40 30 DCEBMO C=CC[N@@H+]1Cc2nnn(CC)c2[C@@H](COCC(=O)N(C)C)C1 ZINC000096045554 415575073 /nfs/dbraw/zinc/57/50/73/415575073.db2.gz ZZVPBVABXLHWMS-GFCCVEGCSA-N 1 1 307.398 0.488 40 30 DCEBMO C=CC[N@H+]1Cc2nnn(CC)c2[C@@H](COCC(=O)N(C)C)C1 ZINC000096045554 415575078 /nfs/dbraw/zinc/57/50/78/415575078.db2.gz ZZVPBVABXLHWMS-GFCCVEGCSA-N 1 1 307.398 0.488 40 30 DCEBMO C#CCN(C)C(=O)[C@@H]1CCC[N@@H+]1C1(C(=O)NC)CCCCC1 ZINC000225403474 395859514 /nfs/dbraw/zinc/85/95/14/395859514.db2.gz ZYKZQPVKERIRQR-AWEZNQCLSA-N 1 1 305.422 0.991 40 30 biogenic,in-vitro DCEBMO C=CCN(C)C(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(CO)nn1 ZINC000008298144 560108387 /nfs/dbraw/zinc/10/83/87/560108387.db2.gz OQOLLZOILAKJMR-YUELXQCFSA-N 1 1 319.409 0.125 40 30 biogenic,in-vitro DCEBMO C#CCOC[C@@H](O)C[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000504603003 1190698824 /nfs/dbraw/zinc/69/88/24/1190698824.db2.gz FGWYSSQLUOTENV-ILXRZTDVSA-N 1 1 302.374 0.278 40 30 DCEBMO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2/C=N\n2cnnc2)CC1 ZINC000209619346 395835274 /nfs/dbraw/zinc/83/52/74/395835274.db2.gz WEVZULFUPBWTNP-MFOYZWKCSA-N 1 1 315.337 0.820 40 30 DCEBMO CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3ccc(C#N)cc3)C[C@@H]2[N@@H+]1C ZINC000096182547 395747486 /nfs/dbraw/zinc/74/74/86/395747486.db2.gz GIXSZWGPMMVMHS-KFWWJZLASA-N 1 1 312.373 0.449 40 30 DCEBMO CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3ccc(C#N)cc3)C[C@@H]2[N@H+]1C ZINC000096182547 395747490 /nfs/dbraw/zinc/74/74/90/395747490.db2.gz GIXSZWGPMMVMHS-KFWWJZLASA-N 1 1 312.373 0.449 40 30 DCEBMO C=CCN1CC[N@@H+](C)C2(CCN(Cc3nccn3C)CC2)C1=O ZINC000096230083 395750250 /nfs/dbraw/zinc/75/02/50/395750250.db2.gz YZEGMTFZMSVNIM-UHFFFAOYSA-N 1 1 317.437 0.715 40 30 DCEBMO C=CCN1CC[N@H+](C)C2(CCN(Cc3nccn3C)CC2)C1=O ZINC000096230083 395750252 /nfs/dbraw/zinc/75/02/52/395750252.db2.gz YZEGMTFZMSVNIM-UHFFFAOYSA-N 1 1 317.437 0.715 40 30 DCEBMO C[NH+]1CCN(C(=O)COC(=O)c2ccc(C#N)cc2F)CC1 ZINC000008091749 395684006 /nfs/dbraw/zinc/68/40/06/395684006.db2.gz LTNQFFYDVGMFEJ-UHFFFAOYSA-N 1 1 305.309 0.628 40 30 DCEBMO N=C(N)NN=C1CC(=NNC(N)=[NH2+])c2cc3ccccc3cc21 ZINC000104089263 415620865 /nfs/dbraw/zinc/62/08/65/415620865.db2.gz UJQDRPLHEPIIAC-AYRZQKSOSA-N 1 1 308.349 0.618 40 30 DCEBMO C=CCN1CC[N@@H+](C)C2(CCN(c3cnccn3)CC2)C1=O ZINC000096077146 395743462 /nfs/dbraw/zinc/74/34/62/395743462.db2.gz ZYMSWAWADIVDGN-UHFFFAOYSA-N 1 1 301.394 0.776 40 30 DCEBMO C=CCN1CC[N@H+](C)C2(CCN(c3cnccn3)CC2)C1=O ZINC000096077146 395743464 /nfs/dbraw/zinc/74/34/64/395743464.db2.gz ZYMSWAWADIVDGN-UHFFFAOYSA-N 1 1 301.394 0.776 40 30 DCEBMO C=CC[N@H+]1CCOC[C@]2(CN(C(=O)[C@H]3CCOC3)CCO2)C1 ZINC000107237408 415661380 /nfs/dbraw/zinc/66/13/80/415661380.db2.gz UHVUQPKSNCPJRX-GOEBONIOSA-N 1 1 310.394 0.139 40 30 DCEBMO C=CCN1CCN(C)C(=O)[C@]12CC[N@H+](Cc1cnn(C)c1)C2 ZINC000096229568 415577252 /nfs/dbraw/zinc/57/72/52/415577252.db2.gz YNGVPMVBPZDMGH-MRXNPFEDSA-N 1 1 303.410 0.325 40 30 DCEBMO C=CCOC[C@@H](O)C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000005631271 415132825 /nfs/dbraw/zinc/13/28/25/415132825.db2.gz HETZRKDPACLXIP-ZNMIVQPWSA-N 1 1 304.390 0.831 40 30 DCEBMO COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@@]4(O)[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000005909803 395682872 /nfs/dbraw/zinc/68/28/72/395682872.db2.gz YYCRAERBSFHMPL-NKGKWGDASA-N 1 1 313.353 0.824 40 30 biogenic,in-vitro DCEBMO CN1CCCN(CC#N)CCN(CC#N)CCC[N@@H+](C)CC1 ZINC000068604158 396060405 /nfs/dbraw/zinc/06/04/05/396060405.db2.gz IQWJKUSLYZHPPI-UHFFFAOYSA-N 1 1 306.458 0.295 40 30 DCEBMO C=CC[N@H+]1CCOC[C@]2(CN(C(=O)c3cc[nH]n3)CCO2)C1 ZINC000096229414 395750610 /nfs/dbraw/zinc/75/06/10/395750610.db2.gz VGLJIKAEIOWBBP-OAHLLOKOSA-N 1 1 306.366 0.139 40 30 DCEBMO C=CC[N@@H+]1CCOC[C@]2(CN(C(=O)c3ccn[nH]3)CCO2)C1 ZINC000096229414 395750611 /nfs/dbraw/zinc/75/06/11/395750611.db2.gz VGLJIKAEIOWBBP-OAHLLOKOSA-N 1 1 306.366 0.139 40 30 DCEBMO C=CC[N@H+]1CCOC[C@]2(CN(C(=O)c3ccn[nH]3)CCO2)C1 ZINC000096229414 395750612 /nfs/dbraw/zinc/75/06/12/395750612.db2.gz VGLJIKAEIOWBBP-OAHLLOKOSA-N 1 1 306.366 0.139 40 30 DCEBMO CS(=O)(=O)[C@@H]1CCN(C(=O)NC[C@@H]2CC[N@H+](C3CC3)C2)C1 ZINC000328651619 546037922 /nfs/dbraw/zinc/03/79/22/546037922.db2.gz BNTIGZXKJLKHBW-WCQYABFASA-N 1 1 315.439 0.504 40 30 DCEBMO C=CC[N@H+]1CCOC[C@]2(CN(C(=O)[C@@H]3CCOC3)CCO2)C1 ZINC000096229410 415574765 /nfs/dbraw/zinc/57/47/65/415574765.db2.gz UHVUQPKSNCPJRX-GDBMZVCRSA-N 1 1 310.394 0.139 40 30 DCEBMO C=CC[N@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(C)(=O)=O ZINC000067870668 666816047 /nfs/dbraw/zinc/81/60/47/666816047.db2.gz GXCLLBQFEXDJAC-MELADBBJSA-N 1 1 301.456 0.364 40 30 biogenic,in-vitro DCEBMO C=CCN1CCN(C)C(=O)[C@@]12CC[N@H+](Cc1cncn1C)C2 ZINC000096229571 395750590 /nfs/dbraw/zinc/75/05/90/395750590.db2.gz PIXRHMNLKQZAMS-INIZCTEOSA-N 1 1 303.410 0.325 40 30 DCEBMO C=CCNC(=O)c1ccc2c(c1)nc1n(c2=O)CC[N@@H+](C)CC1 ZINC000019590761 415153622 /nfs/dbraw/zinc/15/36/22/415153622.db2.gz CJVVZDCSMPZLQT-UHFFFAOYSA-N 1 1 312.373 0.800 40 30 DCEBMO C=CCNC(=O)c1ccc2c(c1)nc1n(c2=O)CC[N@H+](C)CC1 ZINC000019590761 415153629 /nfs/dbraw/zinc/15/36/29/415153629.db2.gz CJVVZDCSMPZLQT-UHFFFAOYSA-N 1 1 312.373 0.800 40 30 DCEBMO Cn1cc(C[N@@H+]2CCc3c(c(COCC#N)nn3C)C2)cn1 ZINC000096084901 395743916 /nfs/dbraw/zinc/74/39/16/395743916.db2.gz VQRHVYXLBZQYQL-UHFFFAOYSA-N 1 1 300.366 0.752 40 30 DCEBMO Cn1cc(C[N@H+]2CCc3c(c(COCC#N)nn3C)C2)cn1 ZINC000096084901 395743917 /nfs/dbraw/zinc/74/39/17/395743917.db2.gz VQRHVYXLBZQYQL-UHFFFAOYSA-N 1 1 300.366 0.752 40 30 DCEBMO C=CC[N@H+]1CCOC[C@@]2(CN(C(=O)[C@@H]3CCOC3)CCO2)C1 ZINC000096229411 415577271 /nfs/dbraw/zinc/57/72/71/415577271.db2.gz UHVUQPKSNCPJRX-ZBFHGGJFSA-N 1 1 310.394 0.139 40 30 DCEBMO