smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(S(=O)(=O)N[C@@H]2COCC[C@H]2Oc2ccc(C(N)=O)cc2)cn1 ZINC000218212625 211757546 /nfs/dbraw/zinc/75/75/46/211757546.db2.gz GOILNZZTLNUDDR-HUUCEWRRSA-N 0 0 380.426 0.034 50 70 GCIARN CSCC[C@@H](CO)NC(=O)CCn1ccc2c(cnc3ccnn32)c1=O ZINC000218385181 205947440 /nfs/dbraw/zinc/94/74/40/205947440.db2.gz AYXIBYYGNZAFKV-LBPRGKRZSA-N 0 0 375.454 0.665 50 70 GCIARN CNC(=O)c1cccc(S(=O)(=O)N2CCCn3nc([C@@H](C)O)cc3C2)c1 ZINC000217548469 570318061 /nfs/dbraw/zinc/31/80/61/570318061.db2.gz CULSLBKBSVJOLE-GFCCVEGCSA-N 0 0 378.454 0.891 50 70 GCIARN Cc1nn([C@@]2(C)CCS(=O)(=O)C2)c(C)c1[C@@H](CC(N)=O)c1c(C)[nH][nH]c1=O ZINC000218227138 570328359 /nfs/dbraw/zinc/32/83/59/570328359.db2.gz SDKQYFQWECWOLS-PXAZEXFGSA-N 0 0 395.485 0.366 50 70 GCIARN NC(=O)c1ccc(O[C@@H]2CCOC[C@H]2NC(=O)CCN2CCCC2=O)cc1 ZINC000218348712 570332054 /nfs/dbraw/zinc/33/20/54/570332054.db2.gz PNPBFNGYISEFLD-HZPDHXFCSA-N 0 0 375.425 0.451 50 70 GCIARN O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCc1nnnn1-c1ccccc1 ZINC000217952216 209185234 /nfs/dbraw/zinc/18/52/34/209185234.db2.gz GJTOJOKPTYWAHT-HNNXBMFYSA-N 0 0 391.391 0.419 50 70 biogenic GCIARN O=C(CCS(=O)(=O)c1ccccc1)N1CCn2nc([C@H](O)CO)cc2C1 ZINC000217664242 211750564 /nfs/dbraw/zinc/75/05/64/211750564.db2.gz IVTRXWBNGOPURP-MRXNPFEDSA-N 0 0 379.438 0.115 50 70 GCIARN Cc1cc(C)n(C[C@@H]2CCCO2)c(=O)c1C(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000218465541 205947145 /nfs/dbraw/zinc/94/71/45/205947145.db2.gz HUPBPGGUTGIKBK-HNNXBMFYSA-N 0 0 397.497 0.362 50 70 GCIARN Cc1nccn1CCC(=O)N1CCCN(S(=O)(=O)N2CCCCC2)CC1 ZINC000217162332 570313176 /nfs/dbraw/zinc/31/31/76/570313176.db2.gz XWLVBGJSGSTSRF-UHFFFAOYSA-N 0 0 383.518 0.847 50 70 GCIARN Cc1cc2c([nH]c(CN3CCCn4nc([C@@H](O)CO)cc4C3)nc2=O)s1 ZINC000217479621 570316551 /nfs/dbraw/zinc/31/65/51/570316551.db2.gz JAZWRLQQRITJSL-AWEZNQCLSA-N 0 0 375.454 0.921 50 70 GCIARN Cc1c(C(=O)N2CCn3nc([C@H](O)CO)cc3C2)sc2[nH]cnc(=O)c12 ZINC000217728571 570320607 /nfs/dbraw/zinc/32/06/07/570320607.db2.gz GKVBCQNLYLTSOS-LLVKDONJSA-N 0 0 375.410 0.171 50 70 GCIARN CN(C)C(=O)CO[C@H]1CCOC[C@H]1NC(=O)c1[nH]nc(N)c1-c1ccccc1 ZINC000218062671 570324652 /nfs/dbraw/zinc/32/46/52/570324652.db2.gz RLENEUHGURCVCT-KGLIPLIRSA-N 0 0 387.440 0.651 50 70 GCIARN CS(=O)(=O)C[C@H](O)c1cc2n(n1)CCN(Cc1ccc3c(c1)CCO3)C2 ZINC000218124535 570325627 /nfs/dbraw/zinc/32/56/27/570325627.db2.gz DORDVCGYANTREI-KRWDZBQOSA-N 0 0 377.466 0.912 50 70 GCIARN CS(=O)(=O)N1CCN(Cc2oc(CN3CCCCC3)cc(=O)c2O)CC1 ZINC000218563219 570336616 /nfs/dbraw/zinc/33/66/16/570336616.db2.gz NMPKDLDCEVPCBU-UHFFFAOYSA-N 0 0 385.486 0.409 50 70 GCIARN COc1ccc(C(=O)N2CCn3nc([C@H](O)CS(C)(=O)=O)cc3C2)cn1 ZINC000218593395 570337482 /nfs/dbraw/zinc/33/74/82/570337482.db2.gz JFDKFYWHXDSOEO-CQSZACIVSA-N 0 0 380.426 0.021 50 70 GCIARN Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3noc4c3CCCC4)CC2)cn1 ZINC000217969605 211754414 /nfs/dbraw/zinc/75/44/14/211754414.db2.gz ISYHFGZDSRVNAQ-UHFFFAOYSA-N 0 0 393.469 0.824 50 70 GCIARN O=C(C[C@@H]1NC(=O)N(Cc2ccco2)C1=O)N1CCN(c2ccccn2)CC1 ZINC000218315925 136203746 /nfs/dbraw/zinc/20/37/46/136203746.db2.gz MCCGMPQHIZAUSR-HNNXBMFYSA-N 0 0 383.408 0.834 50 70 GCIARN O=C(c1cnc(N2CCOCC2)nc1)N1CCn2nc([C@@H](O)C3CC3)cc2C1 ZINC000218589532 136203769 /nfs/dbraw/zinc/20/37/69/136203769.db2.gz OWWYYYRONIHFJL-KRWDZBQOSA-N 0 0 384.440 0.609 50 70 GCIARN Cc1nc2c(c(N3CCn4nc([C@@H](O)CS(C)(=O)=O)cc4C3)n1)CCC2 ZINC000218775649 136203788 /nfs/dbraw/zinc/20/37/88/136203788.db2.gz PUFUNMJPEMGGLV-INIZCTEOSA-N 0 0 377.470 0.568 50 70 GCIARN CCNc1ncc(CN2CCn3nc([C@H](O)CS(C)(=O)=O)cc3C2)cn1 ZINC000218306556 570330839 /nfs/dbraw/zinc/33/08/39/570330839.db2.gz JQRDMSYXVPYWSN-OAHLLOKOSA-N 0 0 380.474 0.199 50 70 GCIARN Cc1cc(C)n(C[C@H]2CCCO2)c(=O)c1C(=O)NCCS(=O)(=O)N(C)C ZINC000218460638 570890564 /nfs/dbraw/zinc/89/05/64/570890564.db2.gz UYXHZKFIMASRKF-CQSZACIVSA-N 0 0 385.486 0.265 50 70 GCIARN CCNc1ncc(CN2CCn3nc([C@@H](O)CS(C)(=O)=O)cc3C2)cn1 ZINC000218306510 211759378 /nfs/dbraw/zinc/75/93/78/211759378.db2.gz JQRDMSYXVPYWSN-HNNXBMFYSA-N 0 0 380.474 0.199 50 70 GCIARN C[C@H](O)c1cc2n(n1)CCN(S(=O)(=O)c1ccc3c(c1)NC(=O)CO3)C2 ZINC000217008065 570310978 /nfs/dbraw/zinc/31/09/78/570310978.db2.gz PGRMXTJOOVWLLO-JTQLQIEISA-N 0 0 378.410 0.472 50 70 GCIARN C[C@@H](O)c1cc2n(n1)CCN(S(=O)(=O)c1ccc3oc(=O)n(C)c3c1)C2 ZINC000217574702 570318623 /nfs/dbraw/zinc/31/86/23/570318623.db2.gz LFOGOGISFYEESQ-SNVBAGLBSA-N 0 0 378.410 0.586 50 70 GCIARN CN(C)C(=O)CO[C@@H]1COCC[C@H]1NC(=O)CN1CCc2ccccc2C1 ZINC000218311283 570330755 /nfs/dbraw/zinc/33/07/55/570330755.db2.gz QIVMCNMREYVNJG-QZTJIDSGSA-N 0 0 375.469 0.423 50 70 GCIARN COc1ccccc1CCN1C(=O)N[C@@H](CC(=O)NCCn2cccn2)C1=O ZINC000218417522 570333597 /nfs/dbraw/zinc/33/35/97/570333597.db2.gz HBWSAEFKQOAHPV-HNNXBMFYSA-N 0 0 385.424 0.561 50 70 GCIARN CCc1cc(C(=O)N2CCn3nc([C@@H](O)c4ccnn4C)cc3C2)cc(=O)[nH]1 ZINC000218733059 570339709 /nfs/dbraw/zinc/33/97/09/570339709.db2.gz QPDVVTAELATRAF-GOSISDBHSA-N 0 0 382.424 0.605 50 70 GCIARN CS(=O)(=O)C[C@@H](O)c1cc2n(n1)CCN(Cc1cccc3nonc31)C2 ZINC000218534561 211760843 /nfs/dbraw/zinc/76/08/43/211760843.db2.gz WDMAHABFNSIFQD-OAHLLOKOSA-N 0 0 377.426 0.513 50 70 GCIARN CS(=O)(=O)C[C@@H](O)c1cc2n(n1)CCN(Cc1ccc3c(c1)CCO3)C2 ZINC000218124441 211756471 /nfs/dbraw/zinc/75/64/71/211756471.db2.gz DORDVCGYANTREI-QGZVFWFLSA-N 0 0 377.466 0.912 50 70 GCIARN Cc1cc(-c2ccncc2)nn1CCNC(=O)N1CCN(S(C)(=O)=O)C1=O ZINC000217871032 205942608 /nfs/dbraw/zinc/94/26/08/205942608.db2.gz VIYIAZGWECFTBX-UHFFFAOYSA-N 0 0 392.441 0.660 50 70 GCIARN C[C@H](O)c1cc2n(n1)CCN(S(=O)(=O)c1ccc3oc(=O)n(C)c3c1)C2 ZINC000217574794 570318427 /nfs/dbraw/zinc/31/84/27/570318427.db2.gz LFOGOGISFYEESQ-JTQLQIEISA-N 0 0 378.410 0.586 50 70 GCIARN COc1ccc(N2C(=O)N[C@@H](CC(=O)NCCCN3CCOCC3)C2=O)cc1 ZINC000218444549 570334466 /nfs/dbraw/zinc/33/44/66/570334466.db2.gz VVQABEROSSORCJ-INIZCTEOSA-N 0 0 390.440 0.349 50 70 GCIARN Cc1cc(C)n(C[C@H]2CCCO2)c(=O)c1C(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000218465624 570334901 /nfs/dbraw/zinc/33/49/01/570334901.db2.gz HUPBPGGUTGIKBK-OAHLLOKOSA-N 0 0 397.497 0.362 50 70 GCIARN COc1ccc(CCN2C(=O)N[C@@H](CC(=O)NCCn3ccnc3C)C2=O)cc1 ZINC000218500402 570335553 /nfs/dbraw/zinc/33/55/53/570335553.db2.gz YALQVBROGAQVKB-KRWDZBQOSA-N 0 0 399.451 0.870 50 70 GCIARN O=C1COc2ccc(S(=O)(=O)N3CCCn4nc(CO)cc4C3)cc2N1 ZINC000216998564 205936191 /nfs/dbraw/zinc/93/61/91/205936191.db2.gz GFDMWUNVFNKUMJ-UHFFFAOYSA-N 0 0 378.410 0.301 50 70 GCIARN O=S(=O)(N1CCOCC1)N1CCC[C@H](Cc2nc(-c3cnccn3)no2)C1 ZINC000217855036 205942157 /nfs/dbraw/zinc/94/21/57/205942157.db2.gz HKRMLOCTHWEJHN-CYBMUJFWSA-N 0 0 394.457 0.358 50 70 GCIARN Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CCCn2nc([C@@H](C)O)cc2C1 ZINC000217122730 570312808 /nfs/dbraw/zinc/31/28/08/570312808.db2.gz RKPLHKYIEIRXGX-GFCCVEGCSA-N 0 0 378.454 0.938 50 70 GCIARN O=C(c1cnc2sccn2c1=O)N1CCCn2nc([C@H](O)CO)cc2C1 ZINC000217414252 570315700 /nfs/dbraw/zinc/31/57/00/570315700.db2.gz UGNGDIHWPNQWFP-CYBMUJFWSA-N 0 0 375.410 0.024 50 70 GCIARN CCOC(=O)N1CCC(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)CC1 ZINC000217735807 570320982 /nfs/dbraw/zinc/32/09/82/570320982.db2.gz LZGQJMWSFNJUQF-HNNXBMFYSA-N 0 0 388.424 0.864 50 70 biogenic GCIARN Cc1cc(C(=O)N2CCCN(S(=O)(=O)N3CCCCC3)CC2)nc(C)n1 ZINC000217764452 570321388 /nfs/dbraw/zinc/32/13/88/570321388.db2.gz GONNEOYZJFVGJY-UHFFFAOYSA-N 0 0 381.502 0.972 50 70 GCIARN O=C(c1cnc(CN2CCCC2)s1)N1CCn2nc([C@@H](O)CO)cc2C1 ZINC000217863357 570322004 /nfs/dbraw/zinc/32/20/04/570322004.db2.gz IJNZETZUUJDRNL-AWEZNQCLSA-N 0 0 377.470 0.617 50 70 GCIARN CCOC(=O)Cc1[nH][nH]c(=O)c1[C@H](CC(N)=O)c1cc2ccccc2[nH]c1=O ZINC000218162885 570326842 /nfs/dbraw/zinc/32/68/42/570326842.db2.gz OURPVEXPIFCHCT-LLVKDONJSA-N 0 0 384.392 0.657 50 70 GCIARN CCOC(=O)Cc1[nH][nH]c(=O)c1[C@@H](CC(N)=O)c1cc2ccccc2[nH]c1=O ZINC000218162974 570326959 /nfs/dbraw/zinc/32/69/59/570326959.db2.gz OURPVEXPIFCHCT-NSHDSACASA-N 0 0 384.392 0.657 50 70 GCIARN Cc1nn([C@@]2(C)CCS(=O)(=O)C2)c(C)c1[C@H](CC(N)=O)c1c(C)[nH][nH]c1=O ZINC000218227085 570328330 /nfs/dbraw/zinc/32/83/30/570328330.db2.gz SDKQYFQWECWOLS-SJCJKPOMSA-N 0 0 395.485 0.366 50 70 GCIARN CC(C)n1cnc(S(=O)(=O)NC2C[C@H]3CC[C@@H](C2)N3S(C)(=O)=O)c1 ZINC000217685104 530938625 /nfs/dbraw/zinc/93/86/25/530938625.db2.gz SMRVFCYDISVLTH-YHWZYXNKSA-N 0 0 376.504 0.697 50 70 GCIARN CC(=O)N1CC(Nc2cccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)=CC1=O ZINC000218504666 570335872 /nfs/dbraw/zinc/33/58/72/570335872.db2.gz HYHVZKMIIYTNKZ-CQSZACIVSA-N 0 0 377.422 0.288 50 70 GCIARN COc1ccc(NC2=CC(=O)N(C(C)=O)C2)cc1-n1nnnc1-n1cccn1 ZINC000218571335 570337029 /nfs/dbraw/zinc/33/70/29/570337029.db2.gz GXKKIWVWGMXFFV-UHFFFAOYSA-N 0 0 380.368 0.541 50 70 GCIARN COc1ccccc1CN1C(=O)N[C@@H](CCC(=O)NCCn2cccn2)C1=O ZINC000218271127 570818919 /nfs/dbraw/zinc/81/89/19/570818919.db2.gz ZGWUMIDZZFBMGF-HNNXBMFYSA-N 0 0 385.424 0.909 50 70 GCIARN O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)N1CCN(c2cnccn2)CC1 ZINC000218018853 209185933 /nfs/dbraw/zinc/18/59/33/209185933.db2.gz PRAYJOHLQJAVPI-HNNXBMFYSA-N 0 0 380.408 0.266 50 70 biogenic GCIARN COc1c2c(c(S(=O)(=O)NC[C@H]3CCCO3)c3c1C(=O)N(C)CC3)OCO2 ZINC000218107704 203789895 /nfs/dbraw/zinc/78/98/95/203789895.db2.gz UPLOBDZBKZTCLG-SNVBAGLBSA-N 0 0 398.437 0.509 50 70 biogenic GCIARN O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCC[C@H](O)C2CCOCC2)cc1 ZINC000217927894 211755458 /nfs/dbraw/zinc/75/54/58/211755458.db2.gz AHSYHICVGPYICI-INIZCTEOSA-N 0 0 396.465 0.796 50 70 GCIARN COC(=O)c1sccc1S(=O)(=O)N1CC(N2C(=O)CSC2=O)C1 ZINC000217749723 205941329 /nfs/dbraw/zinc/94/13/29/205941329.db2.gz YLJDJZWMZLLHEB-UHFFFAOYSA-N 0 0 376.437 0.603 50 70 GCIARN NC(=O)c1ccc(O[C@@H]2COCC[C@H]2NC(=O)CCN2CCCCC2=O)cc1 ZINC000218142559 205946348 /nfs/dbraw/zinc/94/63/48/205946348.db2.gz RJDUNRWERTYYBT-IAGOWNOFSA-N 0 0 389.452 0.841 50 70 GCIARN COCCn1c(C)cc(C)c(C(=O)N2CCN(S(=O)(=O)C(C)C)CC2)c1=O ZINC000218542659 205949796 /nfs/dbraw/zinc/94/97/96/205949796.db2.gz OXSPEYAADCCLRB-UHFFFAOYSA-N 0 0 399.513 0.608 50 70 GCIARN Cn1nc2cccc(S(=O)(=O)N[C@@H]3COCC[C@H]3Oc3ccccn3)c2n1 ZINC000218755212 205951170 /nfs/dbraw/zinc/95/11/70/205951170.db2.gz PEIBPRBLPJPZCZ-ZIAGYGMSSA-N 0 0 389.437 0.878 50 70 GCIARN CC(C)[C@@H](CO)NC(=O)CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000217927873 205943956 /nfs/dbraw/zinc/94/39/56/205943956.db2.gz BPZIHVOQIIUTND-UONOGXRCSA-N 0 0 391.424 0.749 50 70 biogenic GCIARN O=C(c1cc(=O)nc2sccn21)N1CCCn2nc([C@@H](O)CO)cc2C1 ZINC000217139617 570312824 /nfs/dbraw/zinc/31/28/24/570312824.db2.gz OAKRNUBKNJMWFS-ZDUSSCGKSA-N 0 0 375.410 0.024 50 70 GCIARN CNS(=O)(=O)c1ccc(CN2CCCn3nc([C@H](O)CO)cc3C2)cc1 ZINC000217211224 570313840 /nfs/dbraw/zinc/31/38/40/570313840.db2.gz IVVMMDJNFWDEAI-QGZVFWFLSA-N 0 0 380.470 0.223 50 70 GCIARN O=C(c1cnc(CN2CCCC2)s1)N1CCn2nc([C@H](O)CO)cc2C1 ZINC000217863455 570322078 /nfs/dbraw/zinc/32/20/78/570322078.db2.gz IJNZETZUUJDRNL-CQSZACIVSA-N 0 0 377.470 0.617 50 70 GCIARN CS(=O)(=O)C[C@H](O)c1cc2n(n1)CCN(Cc1cccc3nonc31)C2 ZINC000218534648 222588938 /nfs/dbraw/zinc/58/89/38/222588938.db2.gz WDMAHABFNSIFQD-HNNXBMFYSA-N 0 0 377.426 0.513 50 70 GCIARN O=C(c1cnc2sccn2c1=O)N1CCCn2nc([C@@H](O)CO)cc2C1 ZINC000217414180 231030486 /nfs/dbraw/zinc/03/04/86/231030486.db2.gz UGNGDIHWPNQWFP-ZDUSSCGKSA-N 0 0 375.410 0.024 50 70 GCIARN Cc1csc(SCC(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2NS(C)(=O)=O)n1 ZINC000218644634 530494623 /nfs/dbraw/zinc/49/46/23/530494623.db2.gz CNRUSZKSKFVGDH-SASUGWTJSA-N 0 0 377.513 0.365 50 70 GCIARN CS(=O)(=O)C[C@@H](O)c1cc2n(n1)CCN(C1CSCCSC1)C2 ZINC000218576790 530494764 /nfs/dbraw/zinc/49/47/64/530494764.db2.gz FGJCITRCRSUWGF-CQSZACIVSA-N 0 0 377.557 0.625 50 70 GCIARN Cn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)C3CCCCC3)CC2)cn1 ZINC000217971733 530939217 /nfs/dbraw/zinc/93/92/17/530939217.db2.gz SOYBPTPARHVFAJ-UHFFFAOYSA-N 0 0 390.531 0.779 50 70 GCIARN CC[C@@H](C)[C@@H](CO)NC(=O)C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000217618294 208827807 /nfs/dbraw/zinc/82/78/07/208827807.db2.gz KASBZRKKXLWJGO-KWCYVHTRSA-N 0 0 391.424 0.749 50 70 biogenic GCIARN Cc1c(C(=O)N2CCn3nc([C@@H](O)CO)cc3C2)sc2[nH]cnc(=O)c12 ZINC000217728496 208829477 /nfs/dbraw/zinc/82/94/77/208829477.db2.gz GKVBCQNLYLTSOS-NSHDSACASA-N 0 0 375.410 0.171 50 70 GCIARN O=C(CN1CCN(c2ncccn2)CC1)N[C@@H]1CCOC[C@H]1OCC1CC1 ZINC000218063988 136203561 /nfs/dbraw/zinc/20/35/61/136203561.db2.gz OWDZMJQGTYSIPB-IAGOWNOFSA-N 0 0 375.473 0.299 50 70 GCIARN CCOC(=O)Cc1[nH][nH]c(=O)c1[C@@H](CC(N)=O)c1ccc2c(c1)OCCO2 ZINC000218430332 528907097 /nfs/dbraw/zinc/90/70/97/528907097.db2.gz QZKSAGLINLPTLM-NSHDSACASA-N 0 0 375.381 0.587 50 70 GCIARN Cc1cc2[nH]c(=O)oc2cc1S(=O)(=O)N1CCCn2nc(CO)cc2C1 ZINC000217940161 570322726 /nfs/dbraw/zinc/32/27/26/570322726.db2.gz NWOHYIJCXXVJLR-UHFFFAOYSA-N 0 0 378.410 0.713 50 70 GCIARN COC(=O)C[C@@H](c1cnn(C)c1)c1oc(CN2CCOCC2)cc(=O)c1O ZINC000218135123 570325966 /nfs/dbraw/zinc/32/59/66/570325966.db2.gz OFJYVQUILUATAD-AWEZNQCLSA-N 0 0 377.397 0.606 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/nfs/dbraw/zinc/58/56/95/222585695.db2.gz TXGWPKCKMWLFDS-PXCJXSSVSA-N 0 0 378.454 0.570 50 70 GCIARN COc1ccc(C(=O)NC2CCN(C(=O)N3CCOCC3)CC2)c(OC)n1 ZINC000217357091 231030480 /nfs/dbraw/zinc/03/04/80/231030480.db2.gz BLNZVBXGPYLTAE-UHFFFAOYSA-N 0 0 378.429 0.745 50 70 GCIARN CNS(=O)(=O)c1ccc(CCC(=O)N2CCn3nc(CO)cc3C2)cc1 ZINC000217194411 530029178 /nfs/dbraw/zinc/02/91/78/530029178.db2.gz WMRPSWZYSZQVRP-UHFFFAOYSA-N 0 0 378.454 0.259 50 70 GCIARN Cc1cc2ncc3c(n2n1)CCN(C(=O)C1CCN(S(C)(=O)=O)CC1)C3 ZINC000217711590 208829577 /nfs/dbraw/zinc/82/95/77/208829577.db2.gz ZDGIEDNSEWAYBJ-UHFFFAOYSA-N 0 0 377.470 0.594 50 70 GCIARN CN(CC(=O)NCC1(c2ccccc2)CCOCC1)[C@H]1CCS(=O)(=O)C1 ZINC000217538988 570317711 /nfs/dbraw/zinc/31/77/11/570317711.db2.gz MILZAEAGSWHPKA-KRWDZBQOSA-N 0 0 380.510 0.970 50 70 GCIARN Cc1ccc(S(=O)(=O)N2CC(N3CCCn4nc(CO)cc4C3)C2)cc1 ZINC000217575923 570318563 /nfs/dbraw/zinc/31/85/63/570318563.db2.gz YBFAKIYKIMYUQZ-UHFFFAOYSA-N 0 0 376.482 0.963 50 70 GCIARN CNS(=O)(=O)c1ccc(CCC(=O)N[C@H](COC)c2ccnn2C)cc1 ZINC000218394486 570333319 /nfs/dbraw/zinc/33/33/19/570333319.db2.gz MLKVMZAHDAOQDT-OAHLLOKOSA-N 0 0 380.470 0.765 50 70 GCIARN COC(=O)CC1CCN(Cc2oc(CN3CCOCC3)cc(=O)c2O)CC1 ZINC000218465980 570334948 /nfs/dbraw/zinc/33/49/48/570334948.db2.gz DXKSGCHPRPHJSV-UHFFFAOYSA-N 0 0 380.441 0.953 50 70 GCIARN COc1cccc2c1CCc1c(C(=O)N3CCN(S(C)(=O)=O)CC3)[nH]nc1-2 ZINC000218489446 570335286 /nfs/dbraw/zinc/33/52/86/570335286.db2.gz FJMHEWLKAKGHOA-UHFFFAOYSA-N 0 0 390.465 0.901 50 70 GCIARN CNC(=O)c1ccc(S(=O)(=O)N[C@@H](c2cnn(C)c2)C2CC(O)C2)cc1 ZINC000218264136 222585608 /nfs/dbraw/zinc/58/56/08/222585608.db2.gz TXGWPKCKMWLFDS-LDZOIKDWSA-N 0 0 378.454 0.570 50 70 GCIARN COCc1nn2c(nc(CSCC(=O)Nc3cnn(C)c3)cc2=O)s1 ZINC000218484671 530495692 /nfs/dbraw/zinc/49/56/92/530495692.db2.gz XEBNVVPEAZJSOZ-UHFFFAOYSA-N 0 0 380.455 0.903 50 70 GCIARN COC(=O)c1ccc(S(=O)(=O)N2CC[C@H](N3C(=O)CSC3=O)C2)cc1 ZINC000217789501 530938682 /nfs/dbraw/zinc/93/86/82/530938682.db2.gz PEUQJAMBBNLKIV-NSHDSACASA-N 0 0 384.435 0.932 50 70 GCIARN CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCN(c2nc3ccccc3o2)CC1 ZINC000216994279 570310650 /nfs/dbraw/zinc/31/06/50/570310650.db2.gz CHAFZFVVKMRLET-INIZCTEOSA-N 0 0 382.424 0.947 50 70 GCIARN O=C(CCS(=O)(=O)c1ccccc1)N1CCn2nc([C@@H](O)CO)cc2C1 ZINC000217664150 570319763 /nfs/dbraw/zinc/31/97/63/570319763.db2.gz IVTRXWBNGOPURP-INIZCTEOSA-N 0 0 379.438 0.115 50 70 GCIARN O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCc1nc(-c2ccncc2)no1 ZINC000217655638 570319987 /nfs/dbraw/zinc/31/99/87/570319987.db2.gz AZNNQYLQYUOCIS-AWEZNQCLSA-N 0 0 392.375 0.889 50 70 biogenic GCIARN CS(=O)(=O)NCCC(=O)N1CCn2nc([C@@H](O)c3ccccc3)cc2C1 ZINC000217816933 570321710 /nfs/dbraw/zinc/32/17/10/570321710.db2.gz VYBIHDAXPRVUAZ-KRWDZBQOSA-N 0 0 378.454 0.246 50 70 GCIARN CS(=O)(=O)N[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1coc2ccccc2c1=O ZINC000218193391 570327673 /nfs/dbraw/zinc/32/76/73/570327673.db2.gz SHIXQBFQPIIXSZ-FDKDBAQKSA-N 0 0 378.406 0.228 50 70 GCIARN COc1ccc(CN2C(=O)N[C@@H](CCC(=O)NCCn3cccn3)C2=O)cc1 ZINC000218490828 570907983 /nfs/dbraw/zinc/90/79/83/570907983.db2.gz OVPGWHZGUQUQFG-INIZCTEOSA-N 0 0 385.424 0.909 50 70 GCIARN COC(=O)CS[C@@H]1CCN(S(=O)(=O)c2ccc3oc(=O)n(C)c3c2)C1 ZINC000217569321 222580449 /nfs/dbraw/zinc/58/04/49/222580449.db2.gz GCEDPOFRSIFCPA-SNVBAGLBSA-N 0 0 386.451 0.801 50 70 GCIARN CSCC[C@@H](CO)NC(=O)C[C@@H]1NC(=O)N(CCc2ccccc2)C1=O ZINC000217853789 222583258 /nfs/dbraw/zinc/58/32/58/222583258.db2.gz FTUZFWJULHHCBU-GJZGRUSLSA-N 0 0 379.482 0.770 50 70 biogenic GCIARN Cc1cc2c([nH]c(CN3CCCn4nc([C@H](O)CO)cc4C3)nc2=O)s1 ZINC000217479702 208827467 /nfs/dbraw/zinc/82/74/67/208827467.db2.gz JAZWRLQQRITJSL-CQSZACIVSA-N 0 0 375.454 0.921 50 70 GCIARN CCc1cc(C(=O)N2CCn3nc([C@H](O)c4ccnn4C)cc3C2)cc(=O)[nH]1 ZINC000218733111 208838265 /nfs/dbraw/zinc/83/82/65/208838265.db2.gz QPDVVTAELATRAF-SFHVURJKSA-N 0 0 382.424 0.605 50 70 GCIARN Cc1nc2c(c(N3CCn4nc([C@H](O)CS(C)(=O)=O)cc4C3)n1)CCC2 ZINC000218775723 136203812 /nfs/dbraw/zinc/20/38/12/136203812.db2.gz PUFUNMJPEMGGLV-MRXNPFEDSA-N 0 0 377.470 0.568 50 70 GCIARN COc1ccc(CCN2C(=O)N[C@@H](CC(=O)NCCn3cccn3)C2=O)cc1 ZINC000218137235 570326012 /nfs/dbraw/zinc/32/60/12/570326012.db2.gz MSHAXNLNOHOGDL-INIZCTEOSA-N 0 0 385.424 0.561 50 70 GCIARN CNS(=O)(=O)c1ccc(CCC(=O)N[C@@H](COC)c2ccnn2C)cc1 ZINC000218394407 570333355 /nfs/dbraw/zinc/33/33/55/570333355.db2.gz MLKVMZAHDAOQDT-HNNXBMFYSA-N 0 0 380.470 0.765 50 70 GCIARN NS(=O)(=O)c1ccc(CNC(=O)Cn2cnc3ccsc3c2=O)cc1 ZINC000218429191 231031274 /nfs/dbraw/zinc/03/12/74/231031274.db2.gz HZUKEFPOFDOCHJ-UHFFFAOYSA-N 0 0 378.435 0.422 50 70 GCIARN COC(=O)C[C@H](c1cnn(C)c1)c1oc(CN2CCOCC2)cc(=O)c1O ZINC000218135041 208833372 /nfs/dbraw/zinc/83/33/72/208833372.db2.gz OFJYVQUILUATAD-CQSZACIVSA-N 0 0 377.397 0.606 50 70 GCIARN O=C(c1cnc(N2CCOCC2)nc1)N1CCn2nc([C@H](O)C3CC3)cc2C1 ZINC000218589594 136203860 /nfs/dbraw/zinc/20/38/60/136203860.db2.gz OWWYYYRONIHFJL-QGZVFWFLSA-N 0 0 384.440 0.609 50 70 GCIARN C[C@@H](O)c1cc2n(n1)CCN(S(=O)(=O)c1ccc3c(c1)NC(=O)CO3)C2 ZINC000217008053 570311080 /nfs/dbraw/zinc/31/10/80/570311080.db2.gz PGRMXTJOOVWLLO-SNVBAGLBSA-N 0 0 378.410 0.472 50 70 GCIARN Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CCCn2nc([C@H](C)O)cc2C1 ZINC000217122746 570312888 /nfs/dbraw/zinc/31/28/88/570312888.db2.gz RKPLHKYIEIRXGX-LBPRGKRZSA-N 0 0 378.454 0.938 50 70 GCIARN CC[C@@H](O)c1cc2n(n1)CCN(C(=O)c1cc(S(N)(=O)=O)ccc1C)C2 ZINC000217200934 570313635 /nfs/dbraw/zinc/31/36/35/570313635.db2.gz DVUPSIZGGIIAAF-MRXNPFEDSA-N 0 0 378.454 0.938 50 70 GCIARN CNS(=O)(=O)c1ccc(CN2CCCn3nc([C@@H](O)CO)cc3C2)cc1 ZINC000217211216 570314017 /nfs/dbraw/zinc/31/40/17/570314017.db2.gz IVVMMDJNFWDEAI-KRWDZBQOSA-N 0 0 380.470 0.223 50 70 GCIARN CN(CC(=O)NCC1(c2ccccc2)CCOCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000217538909 570317820 /nfs/dbraw/zinc/31/78/20/570317820.db2.gz MILZAEAGSWHPKA-QGZVFWFLSA-N 0 0 380.510 0.970 50 70 GCIARN CNC(=O)c1cccc(S(=O)(=O)N2CCCn3nc([C@H](C)O)cc3C2)c1 ZINC000217548550 570318231 /nfs/dbraw/zinc/31/82/31/570318231.db2.gz CULSLBKBSVJOLE-LBPRGKRZSA-N 0 0 378.454 0.891 50 70 GCIARN CS(=O)(=O)NCCC(=O)N1CCn2nc([C@H](O)c3ccccc3)cc2C1 ZINC000217817015 570321595 /nfs/dbraw/zinc/32/15/95/570321595.db2.gz VYBIHDAXPRVUAZ-QGZVFWFLSA-N 0 0 378.454 0.246 50 70 GCIARN COc1ccc(S(N)(=O)=O)cc1C(=O)N[C@@H]1CCOC[C@H]1OCC1CC1 ZINC000218013516 570323770 /nfs/dbraw/zinc/32/37/70/570323770.db2.gz CFZCIKAABAGDKK-GDBMZVCRSA-N 0 0 384.454 0.657 50 70 GCIARN COC(=O)C[C@@H](c1ccnn1C)c1oc(CN2CCOCC2)cc(=O)c1O ZINC000218314362 570819987 /nfs/dbraw/zinc/81/99/87/570819987.db2.gz DZEOQCPXZHNYHO-ZDUSSCGKSA-N 0 0 377.397 0.606 50 70 GCIARN COc1c2c(c(S(=O)(=O)N3CCOCC3)c3c1C(=O)N(C)CC3)OCO2 ZINC000217995925 222584338 /nfs/dbraw/zinc/58/43/38/222584338.db2.gz WPTQZQTXHMMFBE-UHFFFAOYSA-N 0 0 384.410 0.073 50 70 biogenic GCIARN Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)N2CCN(C(=O)c3ccc[nH]3)CC2)n1 ZINC000218274894 222585640 /nfs/dbraw/zinc/58/56/40/222585640.db2.gz IXNZJKCMGBUZGN-LBPRGKRZSA-N 0 0 375.454 0.872 50 70 GCIARN Cc1cc(C(=O)N2CCCn3nc(CO)cc3C2)cc(S(N)(=O)=O)c1C ZINC000217805848 208832093 /nfs/dbraw/zinc/83/20/93/208832093.db2.gz VXSPCDUMOIZEJA-UHFFFAOYSA-N 0 0 378.454 0.686 50 70 GCIARN O=C(Cn1cnc2ccccc2c1=O)N1Cc2cnc(N3CCOCC3)nc2C1 ZINC000217614935 136203293 /nfs/dbraw/zinc/20/32/93/136203293.db2.gz UDPUYFNBHIMRFI-UHFFFAOYSA-N 0 0 392.419 0.566 50 70 GCIARN O=C(c1cc(=O)nc2sccn21)N1CCCn2nc([C@H](O)CO)cc2C1 ZINC000217139625 570312929 /nfs/dbraw/zinc/31/29/29/570312929.db2.gz OAKRNUBKNJMWFS-CYBMUJFWSA-N 0 0 375.410 0.024 50 70 GCIARN Cc1nn([C@]2(C)CCS(=O)(=O)C2)c(C)c1[C@@H](CC(N)=O)c1c(C)[nH][nH]c1=O ZINC000218227294 570328408 /nfs/dbraw/zinc/32/84/08/570328408.db2.gz SDKQYFQWECWOLS-SJKOYZFVSA-N 0 0 395.485 0.366 50 70 GCIARN COC(=O)c1sccc1S(=O)(=O)N1CC(Oc2cc(C)n(C)c(=O)c2)C1 ZINC000217757779 570418398 /nfs/dbraw/zinc/41/83/98/570418398.db2.gz MCVILJQUJCOPPH-UHFFFAOYSA-N 0 0 398.462 0.994 50 70 GCIARN CS(=O)(=O)C[C@H](O)c1cc2n(n1)CCN(C1CSCCSC1)C2 ZINC000218576863 530494880 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