smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccc(N2CCN(C[C@@H](O)CN3CCN(S(=O)(=O)N(C)C)CC3)CC2)cc1 754008479 GZNBJTOSXNAJJH-LJQANCHMSA-N 441.598 -0.398 10 20 IBCD C[C@H](C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(O)nc(O)c3)[C@H]2C1)N1CCN(C)CC1 1787295296 DAUPJNYRQMQBBI-FZCLSBEQSA-N 447.536 -0.278 10 20 IBCD O=C(CN1C(=O)CSC1=S)N1CC2(CCCN2C(=O)CNC(=O)C(F)(F)F)C1 1846400797 QNFPYIGEEGPWEO-UHFFFAOYSA-N 438.453 -0.271 10 20 IBCD NC(=O)CCC(=O)N1CCO[C@]2(COCCN(C(=O)/C=C/c3ccc(O)c(O)c3O)C2)C1 1839866202 OECFGBFICSIKDE-RHRNASEZSA-N 449.460 -0.462 10 20 IBCD NS(=O)(=O)NC[C@H]1CCCN(CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 730570718 KSYNTNVNOWJNQZ-MRXNPFEDSA-N 443.545 -0.216 10 20 IBCD Cc1ncc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN2C(=O)CSC2=S)C3)cn1 1794556524 MCKXYJMGZPGTHX-YWVIFJGQSA-N 435.531 -0.151 10 20 IBCD O=C1CC(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C2=NN(c3ccccc3)C(=O)C2)=NN1 1796480993 YCIILMHLJFVAEN-DBWKPXFBSA-N 438.444 -0.755 10 20 IBCD COC[C@H](NC(C)=O)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1C(=O)CSC1=S 1804336142 XBZWYFVAVOTSCB-CRWXNKLISA-N 442.563 -0.364 10 20 IBCD O=C(c1cc(O)nc(O)c1)N1CCOC[C@]2(C1)CN(C(=O)c1ccc[n+]([O-])c1)CCO2 1833273467 KWPMIVYNBKHZID-FQEVSTJZSA-N 430.417 -0.490 10 20 IBCD Cc1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc(O)nc(O)c4)C3)C2)nn1C 1834117621 FXXCQFNGZIZVPI-HXUWFJFHSA-N 431.449 -0.081 10 20 IBCD NS(=O)(=O)[C@H]1CCN(C(=O)C(=O)NCc2ccc(N3CCN(CC4CC4)CC3)cc2)C1 808854217 ADTIHDXYDYGANM-IBGZPJMESA-N 449.577 -0.276 10 20 IBCD O=C(O)CSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(O)nc(O)c1)CCO2 1836419341 CBXPLFTUGJHYJE-GOSISDBHSA-N 441.462 -0.619 10 20 IBCD O=C(c1cc(O)nc(O)c1)N1CCOC[C@@]2(C1)CN(C(=O)c1cc[n+]([O-])cc1)CCO2 1838335057 WRLPIMPAGLQNTM-HXUWFJFHSA-N 430.417 -0.490 10 20 IBCD CCOC(=O)c1cnn2c(O)cc(CN[C@@H]3CS(=O)(=O)C[C@@H]3N3CCOCC3)nc12 734839035 VCANBRSQPSFNHH-CABCVRRESA-N 439.494 -0.801 10 20 IBCD CCOC(=O)c1cnn2c(O)cc(CN3CCN(C(=O)C(=O)N4CCOCC4)CC3)nc12 917075260 KJAIDKRSNHROMQ-UHFFFAOYSA-N 446.464 -0.885 10 20 IBCD O=C(c1cc(O)nc(O)c1)N1CCO[C@]2(CCN(C(=O)c3nc4ncccn4n3)C2)C1 1777829729 VKWIXQFPQYUAKB-IBGZPJMESA-N 425.405 -0.312 10 20 IBCD CC[C@@H](NC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)CSC3=S)[C@H]2C1 1792238496 IDBCUASKDWFMGP-FQUUOJAGSA-N 428.580 -0.176 10 20 IBCD C[C@H](CC(N)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1=NN(c3ccccc3)C(=O)C1)C2 1793430110 CQASFIGHHOKUCW-GXNBUGAJSA-N 441.488 -0.120 10 20 IBCD NC(=O)CC[C@H](N)C(=O)N1CC[C@@H](CNC(=O)c2cc(O)nc(O)c2)[C@@H]1c1cccnc1 1807995367 YNVWYKQJZBUXDW-RFUYNDQBSA-N 442.476 -0.200 10 20 IBCD C[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)nc(O)c3)C2)C1)n1ccnn1 1839708875 YBHJKDPPUIDCLS-YJYMSZOUSA-N 432.437 -0.585 10 20 IBCD O=C(COc1cccnn1)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)nc(O)c3)C2)C1 1840409164 RLKFUUXDATUHOB-FQEVSTJZSA-N 445.432 -0.568 10 20 IBCD N=C(N)NCC(=O)N1CCCC[C@@H]1c1cc(NC(=O)CN2C(=O)CSC2=S)n[nH]1 1823498932 XLYWHVRULRFCAG-SNVBAGLBSA-N 438.539 -0.255 10 20 IBCD COCCC(=O)N1CCO[C@]2(COCCN(C(=O)CN3C(=O)CSC3=S)C2)C1 1835240720 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CCNS(=O)(=O)[C@@H]1CCN(C(=O)C(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 789797521 AJKDQIPYLTXLFL-OAHLLOKOSA-N 442.513 -0.181 10 20 IBCD O=C(CCn1cncn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)CSC1=S)C2 1801265506 HDJIOBCJDFJYMC-DRXBFXEBSA-N 438.535 -0.882 10 20 IBCD O=C1NC(=O)[C@@H](CC(=O)N2CCCC23CN(C(=O)/C=C/c2ccc(O)c(O)c2O)C3)N1 1841962341 KWSPRPGRPDAHMQ-OGOUPESXSA-N 430.417 -0.382 10 20 IBCD O=C1CN(CC(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)c3cc(O)nc(O)c3)C2)C(=O)N1 1777848855 FDVCJBWWSKIYCF-ZUOKHONESA-N 447.448 -0.828 10 20 IBCD C[C@H](C(=O)N1CCO[C@]2(CCN(C(=O)CN3C(=O)CSC3=S)C2)C1)n1cncn1 1785546657 OSPDJVBGEKNLCH-PXAZEXFGSA-N 438.535 -0.471 10 20 IBCD COCCN(CCOC)S(=O)(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 726976971 SKLFGOYTYUKHMH-UHFFFAOYSA-N 435.568 -0.149 10 20 IBCD CN(C)C(=O)CN1CCN(C(=O)COC(=O)c2cc(NS(C)(=O)=O)ccc2O)CC1 920636764 JDSWEIVEOUIIHY-UHFFFAOYSA-N 442.494 -0.847 10 20 IBCD O=C(CN1C(=O)CSC1=S)N1CC[C@@]2(C1)CN(C(=O)c1ccc(=O)oc1)CCO2 1785538120 JALVVYVUJXPQFQ-GOSISDBHSA-N 437.499 -0.056 10 20 IBCD O=C(CN1C(=O)CSC1=S)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccncn3)C[C@@H]21 1792239040 IKILHCXGFOWFFN-OBJOEFQTSA-N 435.531 -0.070 10 20 IBCD O=C(CN1C(=O)CSC1=S)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccncc1O)C2 1802105212 CFFCTHMEMNXSPO-CULMDFNYSA-N 436.515 -0.149 10 20 IBCD Cn1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cc(O)nc(O)c4)C3)C2)c1=O 1831884864 DAMUKHFRUKRUAO-NRFANRHFSA-N 444.444 -0.425 10 20 IBCD CC(C)[C@@H](O)C(=O)N1CCOC[C@]2(CN(C(=O)CN3C(=O)CSC3=S)CCO2)C1 1840895235 LVZRAYPPSUPTNT-QAPCUYQASA-N 445.563 -0.680 10 20 IBCD NC(=O)CNS(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCOCC3)c(F)c2)o1 746133345 HLAKIQBRFLCJRF-UHFFFAOYSA-N 440.453 -0.051 10 20 IBCD COc1ccc(N2CCN(C[C@H](O)CN3C(=O)[C@H]4CN(C(N)=O)CCN4C3=O)CC2)cc1 758220782 UERHDIHYAIWFAU-FUHWJXTLSA-N 446.508 -0.795 10 20 IBCD Cn1c(=O)ccn(CC(=O)OCC(=O)NCc2ccc(N3CCOCC3)c(F)c2)c1=O 919102485 LEEQWFSRCRRWFL-UHFFFAOYSA-N 434.424 -0.618 10 20 IBCD CCN(C)[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)CSC1=S)C2 1800167942 GAECQTYJNLRUJV-NFFDBFGFSA-N 428.580 -0.224 10 20 IBCD O=C(CN1C(=O)C=CC1=O)N1CC2(CCCN2C(=O)C2=NN(c3ccccc3)C(=O)C2)C1 1843442802 YHIGIKSDXLKGBN-UHFFFAOYSA-N 435.440 -0.092 10 20 IBCD NC(=O)c1cc(S(=O)(=O)NCC(=O)NCc2ccc(N3CCOCC3)c(F)c2)c[nH]1 746134503 QQJOORLZNPXGLG-UHFFFAOYSA-N 439.469 -0.316 10 20 IBCD O=C(O)c1cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2cc(O)nc(O)c2)C3)ncn1 1794367421 GNCGAYIFZGYDOP-CULMDFNYSA-N 429.389 -0.502 10 20 IBCD CCOC(=O)N[C@H](O)C(=O)N1CC2(CCCN2C(=O)CN2C(=O)CSC2=S)C1 1847055480 GASRFYGFCGAESJ-GFCCVEGCSA-N 430.508 -0.885 10 20 IBCD N=C1NCCN1CC(=O)N1CCO[C@]2(CCN(C(=O)/C=C/c3ccc(O)c(O)c3O)C2)C1 1785508991 MCWODKBBDBIONC-XAFBZQIESA-N 445.476 -0.514 10 20 IBCD NC(=O)[C@H](N)CCC(=O)N1CCC(N2CCC(NC(=O)c3cc(O)nc(O)c3)CC2)CC1 1834986976 OLIDHULAZGYPBL-MRXNPFEDSA-N 448.524 -0.729 10 20 IBCD CN1CCC[C@H]1C(=O)N1CCO[C@@]2(CCN(C(=O)CN3C(=O)CSC3=S)C2)C1 1785539104 HYOFDOOWCRFWRB-SCLBCKFNSA-N 426.564 -0.229 10 20 IBCD CC(C)OCC(=O)N1CCO[C@@]2(COCCN(C(=O)CN3C(=O)CSC3=S)C2)C1 1830022303 BNVZFHSDUOSZEF-GOSISDBHSA-N 445.563 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