smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)c1nc(-c2nnn[n-]2)c(NNC(=O)CN2C(=O)C(=O)N(C)C2=O)o1 ZINC000735939173 944719510 /nfs/dbraw/zinc/71/95/10/944719510.db2.gz KNECJDFXIQWYJT-UHFFFAOYSA-N -1 0 377.321 -1.158 20 50 GAGDRM C[C@@H](NS(C)(=O)=O)C(=O)N[N-]S(=O)(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000736137296 944749527 /nfs/dbraw/zinc/74/95/27/944749527.db2.gz JLSRKKNPRHFZMI-SSDOTTSWSA-N -1 0 389.419 -1.886 20 50 GAGDRM C[C@H](NS(C)(=O)=O)C(=O)N[N-]S(=O)(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000736137297 944749299 /nfs/dbraw/zinc/74/92/99/944749299.db2.gz JLSRKKNPRHFZMI-ZETCQYMHSA-N -1 0 389.419 -1.886 20 50 GAGDRM C[C@@H](NS(C)(=O)=O)C(=O)N[N-]S(=O)(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736140394 944749656 /nfs/dbraw/zinc/74/96/56/944749656.db2.gz VLRPLGXOKDLEIR-SSDOTTSWSA-N -1 0 389.419 -1.886 20 50 GAGDRM C[C@H](NS(C)(=O)=O)C(=O)N[N-]S(=O)(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736140395 944748931 /nfs/dbraw/zinc/74/89/31/944748931.db2.gz VLRPLGXOKDLEIR-ZETCQYMHSA-N -1 0 389.419 -1.886 20 50 GAGDRM CN(C)C(=O)Cn1cc(C(=O)[N-]NC(=O)c2cccc(-c3nn[nH]n3)c2)nn1 ZINC000736746510 944880894 /nfs/dbraw/zinc/88/08/94/944880894.db2.gz JZNVOAUCOKZHQP-UHFFFAOYSA-N -1 0 384.360 -1.379 20 50 GAGDRM CN(C)S(=O)(=O)c1cccc(C(=O)NNS(=O)(=O)CCC(=O)[O-])c1 ZINC000737374751 978400869 /nfs/dbraw/zinc/40/08/69/978400869.db2.gz ZDNLNFIYUOVFNV-UHFFFAOYSA-N -1 0 379.416 -1.024 20 50 GAGDRM Cn1cc(S(=O)(=O)[N-]NC(=O)c2cccc(-c3nn[nH]n3)c2)cc1C(N)=O ZINC000737610321 945101770 /nfs/dbraw/zinc/10/17/70/945101770.db2.gz NCENOPHDKDORSN-UHFFFAOYSA-N -1 0 390.385 -1.073 20 50 GAGDRM Nc1c(-c2nn[nH]n2)cnn1-c1ccc(C(=O)N[N-]C(=O)c2cn[nH]n2)cc1 ZINC000737775911 945124286 /nfs/dbraw/zinc/12/42/86/945124286.db2.gz IGCFNILMMUIWAK-UHFFFAOYSA-N -1 0 380.332 -1.173 20 50 GAGDRM O=C(CNS(=O)(=O)c1cccc(-c2nn[nH]n2)c1)NNC(=O)c1ccc[nH]1 ZINC000737895681 945148298 /nfs/dbraw/zinc/14/82/98/945148298.db2.gz PQMHWGRMMPLGSL-UHFFFAOYSA-N -1 0 390.385 -1.066 20 50 GAGDRM O=C(Cn1[n-]cc2c(=O)ncnc1-2)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000737981160 945171492 /nfs/dbraw/zinc/17/14/92/945171492.db2.gz IXLRWOFQNVOXDH-UHFFFAOYSA-N -1 0 380.328 -1.288 20 50 GAGDRM O=C(Cn1[n-]cc2c(=O)ncnc1-2)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000737982884 945171370 /nfs/dbraw/zinc/17/13/70/945171370.db2.gz TYUPFVRMJYTEAC-UHFFFAOYSA-N -1 0 380.328 -1.288 20 50 GAGDRM Cn1nc(SCC(=O)NNC(=S)NCCCC(=O)[O-])c(=O)n(C)c1=O ZINC000739059876 978615010 /nfs/dbraw/zinc/61/50/10/978615010.db2.gz OEUCJAPRNYPYCH-UHFFFAOYSA-N -1 0 390.447 -2.069 20 50 GAGDRM Cn1c2ncn(CC(=O)NNC(=O)CSCC(=O)[O-])c2c(=O)n(C)c1=O ZINC000819057800 955430107 /nfs/dbraw/zinc/43/01/07/955430107.db2.gz BEOODGZGUSXSKC-UHFFFAOYSA-N -1 0 384.374 -2.601 20 50 GAGDRM CC(C)(C)OC(=O)NCCNC(=O)NNC(=O)Cn1cnc(-c2nnn[n-]2)n1 ZINC000819940275 945315358 /nfs/dbraw/zinc/31/53/58/945315358.db2.gz VMILUSQOYSCOPZ-UHFFFAOYSA-N -1 0 395.384 -1.687 20 50 GAGDRM CC(C)NC(=O)C(=O)N[N-]S(=O)(=O)c1c(F)cc(-c2nn[nH]n2)cc1F ZINC000820131900 945359586 /nfs/dbraw/zinc/35/95/86/945359586.db2.gz GTCXSVUATYMGNC-UHFFFAOYSA-N -1 0 389.344 -1.021 20 50 GAGDRM Cn1c2ncn(CC(=O)NNC(=O)[C@](C)(C#N)CC(=O)[O-])c2c(=O)n(C)c1=O ZINC000821268731 955496688 /nfs/dbraw/zinc/49/66/88/955496688.db2.gz CLPQUCHWCPOBLK-HNNXBMFYSA-N -1 0 391.344 -2.414 20 50 GAGDRM Cn1c2ncn(CC(=O)NNC(=O)[C@@](C)(C#N)CC(=O)[O-])c2c(=O)n(C)c1=O ZINC000821268732 955497240 /nfs/dbraw/zinc/49/72/40/955497240.db2.gz CLPQUCHWCPOBLK-OAHLLOKOSA-N -1 0 391.344 -2.414 20 50 GAGDRM CCn1cc(-c2nnn[n-]2)c(=O)n(CC(=O)NNC(=O)c2cccc(C)c2)c1=O ZINC000821565443 945717553 /nfs/dbraw/zinc/71/75/53/945717553.db2.gz SWPMMGYDCQLDAH-UHFFFAOYSA-N -1 0 398.383 -1.020 20 50 GAGDRM O=C(Cn1cnc(-c2nnn[n-]2)n1)NNC(=O)c1ccc(-n2cnnn2)cc1 ZINC000823131490 946326968 /nfs/dbraw/zinc/32/69/68/946326968.db2.gz ICYSQGAIDHFQES-UHFFFAOYSA-N -1 0 381.320 -2.105 20 50 GAGDRM O=C(N[N-]S(=O)(=O)c1c(F)cc(-c2nn[nH]n2)cc1F)[C@H]1COCCO1 ZINC000823281004 606866763 /nfs/dbraw/zinc/86/67/63/606866763.db2.gz LJLDTRBIFIMJDU-SECBINFHSA-N -1 0 390.328 -1.130 20 50 GAGDRM O=C(N[N-]S(=O)(=O)c1c(F)cc(-c2nn[nH]n2)cc1F)[C@@H]1COCCO1 ZINC000823281005 606866527 /nfs/dbraw/zinc/86/65/27/606866527.db2.gz LJLDTRBIFIMJDU-VIFPVBQESA-N -1 0 390.328 -1.130 20 50 GAGDRM O=C(N[N-]S(=O)(=O)c1ccc(-c2nn[nH]n2)cc1[N+](=O)[O-])[C@H]1COCCO1 ZINC000823281420 599689981 /nfs/dbraw/zinc/68/99/81/599689981.db2.gz SABJSRKLTQGVBT-SECBINFHSA-N -1 0 399.345 -1.500 20 50 GAGDRM O=C(N[N-]S(=O)(=O)c1ccc(-c2nn[nH]n2)cc1[N+](=O)[O-])[C@@H]1COCCO1 ZINC000823281423 599690081 /nfs/dbraw/zinc/69/00/81/599690081.db2.gz SABJSRKLTQGVBT-VIFPVBQESA-N -1 0 399.345 -1.500 20 50 GAGDRM CC(=O)Nc1cncc(C(=O)NNC(=O)CN2CCN(C(=O)[O-])CC2=O)c1 ZINC000823621862 605533996 /nfs/dbraw/zinc/53/39/96/605533996.db2.gz BLDABGRYKGCYJC-UHFFFAOYSA-N -1 0 378.345 -1.377 20 50 GAGDRM CC(C)(C(=O)NNC(=O)N[C@H]1CCS(=O)(=O)C1)N1CCN(C(=O)[O-])CC1 ZINC000823743615 603690703 /nfs/dbraw/zinc/69/07/03/603690703.db2.gz MJUPIYPBOQWVCS-JTQLQIEISA-N -1 0 391.450 -1.422 20 50 GAGDRM CC(C)(C(=O)NNC(=O)N[C@@H]1CCS(=O)(=O)C1)N1CCN(C(=O)[O-])CC1 ZINC000823743616 603690410 /nfs/dbraw/zinc/69/04/10/603690410.db2.gz MJUPIYPBOQWVCS-SNVBAGLBSA-N -1 0 391.450 -1.422 20 50 GAGDRM CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)NNC(=O)NCCNC(=O)[O-] ZINC000823798214 603802654 /nfs/dbraw/zinc/80/26/54/603802654.db2.gz GLRRGUUFPFOHMS-BDAKNGLRSA-N -1 0 375.382 -1.045 20 50 GAGDRM CC(C)(C)OC(=O)N1C[C@@H](O)C[C@@H]1C(=O)NNC(=O)NCCNC(=O)[O-] ZINC000823798215 603803323 /nfs/dbraw/zinc/80/33/23/603803323.db2.gz GLRRGUUFPFOHMS-DTWKUNHWSA-N -1 0 375.382 -1.045 20 50 GAGDRM CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)NNC(=O)NCCNC(=O)[O-] ZINC000823798217 603803017 /nfs/dbraw/zinc/80/30/17/603803017.db2.gz GLRRGUUFPFOHMS-IUCAKERBSA-N -1 0 375.382 -1.045 20 50 GAGDRM CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1C(=O)NNC(=O)NCCNC(=O)[O-] ZINC000823798219 603802646 /nfs/dbraw/zinc/80/26/46/603802646.db2.gz GLRRGUUFPFOHMS-RKDXNWHRSA-N -1 0 375.382 -1.045 20 50 GAGDRM CC(C)(C)OC(=O)NCCNC(=O)NNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[O-] ZINC000823822935 603802908 /nfs/dbraw/zinc/80/29/08/603802908.db2.gz WZZBOQQXYZOITR-BDAKNGLRSA-N -1 0 375.382 -1.045 20 50 GAGDRM CC(C)(C)OC(=O)NCCNC(=O)NNC(=O)[C@H]1C[C@H](O)CN1C(=O)[O-] ZINC000823822936 603802715 /nfs/dbraw/zinc/80/27/15/603802715.db2.gz WZZBOQQXYZOITR-DTWKUNHWSA-N -1 0 375.382 -1.045 20 50 GAGDRM CC(C)(C)OC(=O)NCCNC(=O)NNC(=O)[C@@H]1C[C@H](O)CN1C(=O)[O-] ZINC000823822937 603802770 /nfs/dbraw/zinc/80/27/70/603802770.db2.gz WZZBOQQXYZOITR-IUCAKERBSA-N -1 0 375.382 -1.045 20 50 GAGDRM CC(C)(C)OC(=O)NCCNC(=O)NNC(=O)[C@H]1C[C@@H](O)CN1C(=O)[O-] ZINC000823822938 603802668 /nfs/dbraw/zinc/80/26/68/603802668.db2.gz WZZBOQQXYZOITR-RKDXNWHRSA-N -1 0 375.382 -1.045 20 50 GAGDRM CC(C)(C)OC(=O)NCCCC(=O)NNC(=O)Cn1cnc(-c2nnn[n-]2)n1 ZINC000824114516 608207842 /nfs/dbraw/zinc/20/78/42/608207842.db2.gz VRHVICATACGDQG-UHFFFAOYSA-N -1 0 394.396 -1.090 20 50 GAGDRM C[C@H](CC(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)NC(=O)[O-] ZINC000824672110 605122648 /nfs/dbraw/zinc/12/26/48/605122648.db2.gz RGESIZQZPJAYLC-SSDOTTSWSA-N -1 0 381.349 -2.373 20 50 GAGDRM C[C@@H](CC(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)NC(=O)[O-] ZINC000824672111 605122446 /nfs/dbraw/zinc/12/24/46/605122446.db2.gz RGESIZQZPJAYLC-ZETCQYMHSA-N -1 0 381.349 -2.373 20 50 GAGDRM CN1C(=O)C(=O)N(CC(=O)NN=c2cc(-c3nnn[n-]3)cc(Cl)[nH]2)C1=O ZINC000826010265 608627081 /nfs/dbraw/zinc/62/70/81/608627081.db2.gz GNDXLSDSAJYBSK-UHFFFAOYSA-N -1 0 379.724 -1.221 20 50 GAGDRM Cn1c(=O)ccn(CC(=O)NN=c2cc(-c3nnn[n-]3)cc(Cl)[nH]2)c1=O ZINC000826354619 948106049 /nfs/dbraw/zinc/10/60/49/948106049.db2.gz NAORKHNXNCRLOP-UHFFFAOYSA-N -1 0 377.752 -1.081 20 50 GAGDRM NS(=O)(=O)c1ccc(C(=O)[N-]NC(=O)c2cccc(-c3nn[nH]n3)c2)nc1 ZINC000826394605 608764809 /nfs/dbraw/zinc/76/48/09/608764809.db2.gz QFRSJLNSVDWIQZ-UHFFFAOYSA-N -1 0 388.369 -1.016 20 50 GAGDRM NS(=O)(=O)c1ccc(C(=O)[N-]NC(=O)c2ccc(-c3nn[nH]n3)cc2)nc1 ZINC000826394805 608764936 /nfs/dbraw/zinc/76/49/36/608764936.db2.gz ZUNUAEZWXRQQJG-UHFFFAOYSA-N -1 0 388.369 -1.016 20 50 GAGDRM NS(=O)(=O)c1cnn(CC(=O)NN=c2cc(-c3nnn[n-]3)cc(Cl)[nH]2)c1 ZINC000826395021 608574731 /nfs/dbraw/zinc/57/47/31/608574731.db2.gz JYPMCKCFHIAFKC-UHFFFAOYSA-N -1 0 398.796 -1.098 20 50 GAGDRM CC(C)[C@@H](NC(=O)[O-])C(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000826705172 604296822 /nfs/dbraw/zinc/29/68/22/604296822.db2.gz HQCGKMZOPZIYJX-SECBINFHSA-N -1 0 395.376 -2.127 20 50 GAGDRM CC(C)[C@H](NC(=O)[O-])C(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000826705175 604296812 /nfs/dbraw/zinc/29/68/12/604296812.db2.gz HQCGKMZOPZIYJX-VIFPVBQESA-N -1 0 395.376 -2.127 20 50 GAGDRM CCN(CC(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)[O-] ZINC000827009762 605122636 /nfs/dbraw/zinc/12/26/36/605122636.db2.gz RWVUEQYQZOQAFU-UHFFFAOYSA-N -1 0 381.349 -2.419 20 50 GAGDRM CC[C@H](NC(=O)[O-])C(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000827524368 605122289 /nfs/dbraw/zinc/12/22/89/605122289.db2.gz IKMPOKFIPHUJOO-ZETCQYMHSA-N -1 0 381.349 -2.373 20 50 GAGDRM CN(C)C(=O)NNC(=O)C[C@@]1(C(=O)NNC(=O)N(C)C)CCN(C(=O)[O-])C1 ZINC000827975133 603707040 /nfs/dbraw/zinc/70/70/40/603707040.db2.gz IDWNBVAAGNTVGE-AWEZNQCLSA-N -1 0 387.397 -1.649 20 50 GAGDRM CN(C)C(=O)NNC(=O)C[C@]1(C(=O)NNC(=O)N(C)C)CCN(C(=O)[O-])C1 ZINC000827975134 603707105 /nfs/dbraw/zinc/70/71/05/603707105.db2.gz IDWNBVAAGNTVGE-CQSZACIVSA-N -1 0 387.397 -1.649 20 50 GAGDRM CNS(=O)(=O)c1cc(C(=O)NNC(=O)NCCNC(=O)[O-])ccc1F ZINC000828578877 603795303 /nfs/dbraw/zinc/79/53/03/603795303.db2.gz FTDOCEHKUYQSBJ-UHFFFAOYSA-N -1 0 377.354 -1.055 20 50 GAGDRM COCCO[C@@H](C)C(=O)NNC(=O)NCC(=O)N1CCN(C(=O)[O-])CC1 ZINC000828995989 604039819 /nfs/dbraw/zinc/03/98/19/604039819.db2.gz NDJQHEYEZJVMTA-JTQLQIEISA-N -1 0 375.382 -1.810 20 50 GAGDRM COCCO[C@H](C)C(=O)NNC(=O)NCC(=O)N1CCN(C(=O)[O-])CC1 ZINC000828995995 604040055 /nfs/dbraw/zinc/04/00/55/604040055.db2.gz NDJQHEYEZJVMTA-SNVBAGLBSA-N -1 0 375.382 -1.810 20 50 GAGDRM COc1ccc(C(=O)NNC(=O)Cn2nnnc2CNC(=O)[O-])cc1OC ZINC000829284779 605176038 /nfs/dbraw/zinc/17/60/38/605176038.db2.gz OBDGFHBSTDMCKS-UHFFFAOYSA-N -1 0 379.333 -1.081 20 50 GAGDRM CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)Cn2cc(C(=O)[O-])nn2)c1 ZINC000830626474 601272551 /nfs/dbraw/zinc/27/25/51/601272551.db2.gz AIGVPTLRDCTVHC-UHFFFAOYSA-N -1 0 396.385 -1.312 20 50 GAGDRM CN(CCCC(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)[O-] ZINC000830763236 604423311 /nfs/dbraw/zinc/42/33/11/604423311.db2.gz IHUUEFSQSDBGJQ-UHFFFAOYSA-N -1 0 395.376 -2.029 20 50 GAGDRM Cn1c2ncn(CC(=O)NN=C3CCN(C(=O)[O-])CC3)c2c(=O)n(C)c1=O ZINC000830963894 604702444 /nfs/dbraw/zinc/70/24/44/604702444.db2.gz MJJJBPNVHHAZMO-UHFFFAOYSA-N -1 0 377.361 -1.320 20 50 GAGDRM Cn1c2ncn(CC(=O)NNC(=O)[C@H]3CCCN3C(=O)[O-])c2c(=O)n(C)c1=O ZINC000830963906 605124138 /nfs/dbraw/zinc/12/41/38/605124138.db2.gz MYWNLPFMWUFJKE-MRVPVSSYSA-N -1 0 393.360 -2.277 20 50 GAGDRM 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