smiles stringlengths 11 107 | zinc_id int64 1.05k 2.36B | inchikey stringlengths 27 27 | mwt float64 250 567 | logp float64 -0.5 6.52 | reactive int64 0 0 | purchasable int64 10 10 | tranche_name stringclasses 1 value | features stringclasses 12 values | canonsmiles stringlengths 11 110 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 11 55 | scaffold stringlengths 0 52 | rdkit_WT float64 250 567 | rdkit_MR float64 32.9 152 | rdkit_LogP float64 -0.5 6.52 | rdkit_HA float64 0 10 | rdkit_HD float64 0 6 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1ccc(CN(C)CCNCc2ccoc2)nn1 | 2,089,557,227 | GSCYCUVGKITECA-UHFFFAOYSA-N | 260.341 | 1.6 | 0 | 10 | CDAE | null | Cc1ccc(CN(C)CCNCc2ccoc2)nn1 | true | CC1CCC(CC(C)CCCCC2CCCC2)CC1 | c1cnnc(CNCCNCc2ccoc2)c1 | 260.341 | 73.5177 | 1.59962 | 5 | 1 |
C[C@H]1CC[C@H](CNC(=O)C[C@@H]2CC3(CC3)CN2)S1 | 2,035,182,976 | NMHTYCWCIVLBSF-QJPTWQEYSA-N | 268.426 | 1.919 | 0 | 10 | CDAE | null | C[C@H]1CC[C@H](CNC(=O)C[C@@H]2CC3(CC3)CN2)S1 | true | CC1CCC(CCC(C)CC2CCC3(CC3)C2)C1 | O=C(CC1CC2(CC2)CN1)NCC1CCCS1 | 268.426 | 75.7764 | 1.9189 | 3 | 2 |
Cc1cc(C(=O)N2C[C@@H]3C[C@H]2[C@H](O)[C@H]3O)sc1Cl | 2,309,055,893 | JCLJLIADWWTDCV-YIKMNZTOSA-N | 287.768 | 1.276 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N2C[C@@H]3C[C@H]2[C@H](O)[C@H]3O)sc1Cl | true | CC1CC(C(C)C2CC3CC2C(C)C3C)CC1C | O=C(c1cccs1)N1CC2CCC1C2 | 287.768 | 69.0111 | 1.27602 | 4 | 2 |
CN(C[C@@H]1CCCC(C)(C)O1)C(=O)CC1CNC1 | 2,219,745,151 | HIJJSYLNFRUISJ-LBPRGKRZSA-N | 254.374 | 1.402 | 0 | 10 | CDAE | null | CN(C[C@@H]1CCCC(C)(C)O1)C(=O)CC1CNC1 | true | CC(CC1CCC1)C(C)CC1CCCC(C)(C)C1 | O=C(CC1CNC1)NCC1CCCCO1 | 254.374 | 71.4167 | 1.402 | 3 | 1 |
CO[C@H]1C[C@@H](CCNC(=O)CC[C@@H]2CCCN2)C1 | 1,974,348,486 | ABHWPWQQXWMRRP-RWMBFGLXSA-N | 254.374 | 1.45 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H](CCNC(=O)CC[C@@H]2CCCN2)C1 | true | CCC1CC(CCCC(C)CCC2CCCC2)C1 | O=C(CCC1CCCN1)NCCC1CCC1 | 254.374 | 71.4064 | 1.4499 | 3 | 2 |
C[C@@H]1CC[C@H](CO)CN1c1ncnc(Cl)c1F | 2,023,690,032 | VZZOZZULPHFUKX-SFYZADRCSA-N | 259.712 | 1.866 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](CO)CN1c1ncnc(Cl)c1F | true | CCC1CCC(C)C(C2CCCC(C)C2C)C1 | c1cc(N2CCCCC2)ncn1 | 259.712 | 63.6178 | 1.8663 | 4 | 1 |
CCCn1ncc(NC[C@H]2[C@H]3CNCC[C@H]32)c(Cl)c1=O | 2,203,638,390 | QFMYNZKWQACRPU-OUAUKWLOSA-N | 296.802 | 1.574 | 0 | 10 | CDAE | null | CCCn1ncc(NC[C@@H]2[C@@H]3CCNC[C@@H]32)c(Cl)c1=O | false | CCCC1CCC(CCC2C3CCCCC32)C(C)C1C | O=c1cc(NCC2C3CCNCC32)cn[nH]1 | 296.802 | 80.2444 | 1.5741 | 5 | 2 |
N[C@H]1CC[C@@H]2C[C@]12C(=O)N=c1cc[nH]cc1Cl | 2,298,181,170 | LKYQQYQHZNTFTH-INNHCVQGSA-N | 251.717 | 1.223 | 0 | 10 | CDAE | null | N[C@H]1CC[C@@H]2C[C@@]21C(=O)N=c1cc[nH]cc1Cl | false | CC1CCCCC1CC(C)C12CC1CCC2C | O=C(N=c1cc[nH]cc1)C12CCCC1C2 | 251.717 | 64.1221 | 1.2228 | 2 | 2 |
CCO[C@@H]1C[C@@H]2CN(C3(CN)CC(CC)C3)C[C@H]21 | 2,218,874,186 | VYVHTBXSYHEJRH-KSDPFWLUSA-N | 252.402 | 1.861 | 0 | 10 | CDAE | null | CCO[C@@H]1C[C@@H]2CN(C3(CN)CC(CC)C3)C[C@H]21 | true | CCCC1CC2CC(C3(CC)CC(CC)C3)CC12 | C1CC(N2CC3CCC3C2)C1 | 252.402 | 73.3844 | 1.8607 | 3 | 1 |
Fc1ccc(Cc2noc(CN3CCNCC3)n2)c(F)c1 | 80,961,531 | JNIWXSHSIKPWMM-UHFFFAOYSA-N | 294.305 | 1.344 | 0 | 10 | CDAE | null | Fc1ccc(Cc2noc(CN3CCNCC3)n2)c(F)c1 | true | CC1CCC(CC2CCC(CC3CCCCC3)C2)C(C)C1 | c1ccc(Cc2noc(CN3CCNCC3)n2)cc1 | 294.305 | 71.6087 | 1.3438 | 5 | 1 |
C[C@]1(CNC(=O)[C@@H](N)[C@H]2CCCO2)C=CCCC1 | 1,973,386,628 | VCGJHNVBPKHOTP-DYEKYZERSA-N | 252.358 | 1.355 | 0 | 10 | CDAE | null | C[C@]1(CNC(=O)[C@@H](N)[C@H]2CCCO2)C=CCCC1 | true | CC(CCC1(C)CCCCC1)C(C)C1CCCC1 | O=C(CC1CCCO1)NCC1C=CCCC1 | 252.358 | 71.0571 | 1.3553 | 3 | 2 |
c1ncn(C2CCN(C[C@@H]3C[C@@H]4C[C@H]4CO3)CC2)n1 | 1,884,762,539 | QQRKILFERRIIKI-OBJOEFQTSA-N | 262.357 | 1.34 | 0 | 10 | CDAE | null | c1ncn(C2CCN(C[C@@H]3C[C@@H]4C[C@H]4CO3)CC2)n1 | true | C1CCC(C2CCC(CC3CCC4CC4C3)CC2)C1 | c1ncn(C2CCN(CC3CC4CC4CO3)CC2)n1 | 262.357 | 70.687 | 1.34 | 5 | 0 |
O=C(O)C[C@H](NS(=O)(=O)c1ccccc1F)C(F)F | 725,125,402 | YMCGLJOWURFRDM-ZETCQYMHSA-N | 297.254 | 1.212 | 0 | 10 | CDAE | null | O=C(O)C[C@H](NS(=O)(=O)c1ccccc1F)C(F)F | true | CC(C)CC(CC(C)(C)C1CCCCC1C)C(C)C | c1ccccc1 | 297.254 | 58.7663 | 1.2124 | 3 | 2 |
CC1(C)CCN[C@@H]1CNS(=O)(=O)c1cccs1 | 2,024,866,758 | VVYJZHXSGBKYDN-SECBINFHSA-N | 274.411 | 1.415 | 0 | 10 | CDAE | null | CC1(C)CCN[C@@H]1CNS(=O)(=O)c1cccs1 | true | CC1(C)CCCC1CCC(C)(C)C1CCCC1 | O=S(=O)(NCC1CCCN1)c1cccs1 | 274.411 | 69.6962 | 1.4145 | 4 | 2 |
CCCc1ccccc1C(=O)N[C@@]1(C(=O)O)CCOC1 | 2,144,496,237 | FHOAZDIIZCNJHK-HNNXBMFYSA-N | 277.32 | 1.613 | 0 | 10 | CDAE | null | CCCc1ccccc1C(=O)N[C@@]1(C(=O)O)CCOC1 | true | CCCC1CCCCC1C(C)CC1(C(C)C)CCCC1 | O=C(NC1CCOC1)c1ccccc1 | 277.32 | 73.706 | 1.6126 | 3 | 2 |
CCC[C@H](C(=O)O)N(C)C(=O)NC[C@H]1C[C@H]1C1CC1 | 2,102,213,846 | KSUIPVPXZVLFNC-GRYCIOLGSA-N | 268.357 | 1.927 | 0 | 10 | CDAE | null | CCC[C@H](C(=O)O)N(C)C(=O)NC[C@H]1C[C@H]1C1CC1 | true | CCCC(C(C)C)C(C)C(C)CCC1CC1C1CC1 | C1CC1C1CC1 | 268.357 | 71.8145 | 1.9272 | 2 | 2 |
CN(Cc1n[nH]c2c1CCC2)C[C@@H](N)C(C)(C)C | 2,050,268,252 | JVYQLQYRBXCASY-CYBMUJFWSA-N | 250.39 | 1.704 | 0 | 10 | CDAE | null | CN(Cc1n[nH]c2c1CCC2)C[C@@H](N)C(C)(C)C | true | CC(CC1CCC2CCCC21)CC(C)C(C)(C)C | c1n[nH]c2c1CCC2 | 250.39 | 74.3771 | 1.7036 | 3 | 2 |
C[C@H]1C[S@@](=O)CCN1C(=O)c1ccc(N)c(F)c1 | 2,051,904,592 | DWSSVYMAGNOYIW-ASCAZGACSA-N | 270.329 | 1.001 | 0 | 10 | CDAE | null | C[C@H]1C[S@@](=O)CCN1C(=O)c1ccc(N)c(F)c1 | true | CC1CCC(C(C)C2CCC(C)C(C)C2)C(C)C1 | O=C(c1ccccc1)N1CCS(=O)CC1 | 270.329 | 69.1873 | 1.0009 | 3 | 1 |
CN=c1[nH]c2c(c(=N[C@@H]3CSC[C@H]3C)[nH]1)C[C@@H](C)C2 | 2,137,465,606 | TWAUOIATEFNGMR-KBVBSXBZSA-N | 278.425 | 1.26 | 0 | 10 | CDAE | null | CN=c1[nH]c2c(c(=N[C@@H]3CSC[C@H]3C)[nH]1)C[C@@H](C)C2 | true | CCC1CC2CC(C)CC2C(CC2CCCC2C)C1 | N=c1[nH]c2c(c(=NC3CCSC3)[nH]1)CCC2 | 278.425 | 79.0424 | 1.2602 | 3 | 2 |
Cc1nc(C)c(CN=c2ccc(OC(F)F)n[nH]2)o1 | 382,305,583 | YWOLJRRXVBCUJU-UHFFFAOYSA-N | 270.239 | 1.717 | 0 | 10 | CDAE | null | Cc1nc(C)c(CN=c2ccc(OC(F)F)n[nH]2)o1 | true | CC(C)CC1CCC(CCC2CC(C)CC2C)CC1 | c1cn[nH]c(=NCc2cnco2)c1 | 270.239 | 60.4637 | 1.71684 | 5 | 1 |
CN[C@H](CC[C@@H]1CCO1)[C@H](O)[C@@H]1C[C@H]1C1CCOCC1 | 2,296,031,703 | RBRJAGQHVSQTBY-YIDVYQOGSA-N | 283.412 | 1.567 | 0 | 10 | CDAE | null | CN[C@H](CC[C@@H]1CCO1)[C@H](O)[C@@H]1C[C@H]1C1CCOCC1 | true | CCC(CCC1CCC1)C(C)C1CC1C1CCCCC1 | C(CCC1CC1C1CCOCC1)CC1CCO1 | 283.412 | 77.5855 | 1.5671 | 4 | 2 |
C[C@](OCCN)(c1cccc2c1OCCO2)C(F)F | 2,276,796,454 | KCCWPEXDQUXNIC-ZDUSSCGKSA-N | 273.279 | 1.913 | 0 | 10 | CDAE | null | C[C@](OCCN)(c1cccc2c1OCCO2)C(F)F | true | CCCCC(C)(C(C)C)C1CCCC2CCCCC21 | c1ccc2c(c1)OCCO2 | 273.279 | 65.7944 | 1.9134 | 4 | 1 |
COC(=O)NCC1CN(Cc2ccncc2C(F)F)C1 | 2,195,970,895 | NEJQSFUQOCUULY-UHFFFAOYSA-N | 285.294 | 1.807 | 0 | 10 | CDAE | null | COC(=O)NCC1CN(Cc2ccncc2C(F)F)C1 | true | CCC(C)CCC1CC(CC2CCCCC2C(C)C)C1 | c1cc(CN2CCC2)ccn1 | 285.294 | 68.3687 | 1.807 | 4 | 1 |
N[C@@H]1[C@@H]2CN([C@H]3CCCOC34CCCCC4)C[C@@H]21 | 2,045,670,463 | LCJYJLXBAURESA-CRWXNKLISA-N | 250.386 | 1.757 | 0 | 10 | CDAE | null | N[C@H]1[C@H]2CN([C@H]3CCCOC34CCCCC4)C[C@@H]12 | false | CC1C2CC(C3CCCCC34CCCCC4)CC12 | C1CCC2(CC1)OCCCC2N1CC2CC2C1 | 250.386 | 71.3184 | 1.7572 | 3 | 1 |
c1cc2nccnc2c(N[C@H]2C[C@@H](n3cncn3)C2)n1 | 2,184,185,750 | XXXLOIIMVFUBQD-AOOOYVTPSA-N | 267.296 | 1.432 | 0 | 10 | CDAE | null | c1cc2nccnc2c(N[C@H]2C[C@@H](n3cncn3)C2)n1 | true | C1CCC(C2CC(CC3CCCC4CCCCC43)C2)C1 | c1cc2nccnc2c(NC2CC(n3cncn3)C2)n1 | 267.296 | 73.0367 | 1.4319 | 7 | 1 |
Cc1nc(CNCCN(C)C(=O)c2cccnc2)oc1C | 1,663,793,614 | PMRGKVGXWDRBRT-UHFFFAOYSA-N | 288.351 | 1.548 | 0 | 10 | CDAE | null | Cc1nc(CNCCN(C)C(=O)c2cccnc2)oc1C | true | CC1CC(CCCCC(C)C(C)C2CCCCC2)CC1C | O=C(NCCNCc1ncco1)c1cccnc1 | 288.351 | 78.8812 | 1.54824 | 5 | 1 |
CN[C@@H](c1ccc(C)c(F)c1)[C@]1(O)CN2CCC1CC2 | 2,147,516,273 | LRFGGKXEKSSOJT-HOTGVXAUSA-N | 278.371 | 1.851 | 0 | 10 | CDAE | null | CN[C@@H](c1ccc(C)c(F)c1)[C@]1(O)CN2CCC1CC2 | true | CCC(C1CCC(C)C(C)C1)C1(C)CC2CCC1CC2 | c1ccc(CC2CN3CCC2CC3)cc1 | 278.371 | 77.0515 | 1.85132 | 3 | 2 |
C[S@](=O)C1(Cn2c(S)nnc2-c2cccnc2)CC1 | 380,069,555 | LCWCQMDYUUHKIA-IBGZPJMESA-N | 294.405 | 1.54 | 0 | 10 | CDAE | null | C[S@](=O)C1(Cn2c(S)nnc2-c2cccnc2)CC1 | true | CC1CCC(C2CCCCC2)C1CC1(C(C)C)CC1 | c1cncc(-c2nncn2CC2CC2)c1 | 294.405 | 76.5364 | 1.5399 | 6 | 1 |
CCOC(=O)[C@@H]1CCCN1C(=O)C1(OCC)CC1 | 2,047,754,813 | NAUZHDWZUOHUBE-JTQLQIEISA-N | 255.314 | 1.11 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H]1CCCN1C(=O)C1(OCC)CC1 | true | CCCC(C)C1CCCC1C(C)C1(CCC)CC1 | O=C(C1CC1)N1CCCC1 | 255.314 | 64.959 | 1.1096 | 4 | 0 |
CC[C@](CN)([C@@H]1CCOC1)N(C)[C@@H]1[C@H]2[C@@H]3C[C@@H]4[C@H]([C@H]23)[C@@H]41 | 2,208,393,778 | ZAVPPYVNYYCRFM-LQKBUUCASA-N | 276.424 | 1.573 | 0 | 10 | CDAE | null | CC[C@](CN)([C@@H]1CCOC1)N(C)[C@H]1[C@@H]2[C@@H]3C[C@@H]4[C@H]([C@@H]32)[C@H]41 | false | CCC(CC)(C1CCCC1)C(C)C1C2C3CC4C(C32)C41 | C1CC(CNC2C3C4CC5C2C5C43)CO1 | 276.424 | 78.1104 | 1.5725 | 3 | 1 |
CC[C@]1(C)OCCC[C@H]1NC(=O)[C@@H]1CNCC12CC2 | 2,098,893,081 | JSIQMBGTYHFFKO-SCRDCRAPSA-N | 266.385 | 1.45 | 0 | 10 | CDAE | null | CC[C@]1(C)OCCC[C@H]1NC(=O)[C@@H]1CNCC12CC2 | true | CCC1(C)CCCCC1CC(C)C1CCCC12CC2 | O=C(NC1CCCOC1)C1CNCC12CC2 | 266.385 | 73.8394 | 1.4499 | 3 | 2 |
CCOC(=O)CCN(C)C(=O)[C@]1(C)C[C@H]1C(F)(F)F | 1,965,031,694 | VLQVBZFHGLKNRR-LDYMZIIASA-N | 281.274 | 1.987 | 0 | 10 | CDAE | null | CCOC(=O)CCN(C)C(=O)[C@]1(C)C[C@H]1C(F)(F)F | true | CCCC(C)CCC(C)C(C)C1(C)CC1C(C)(C)C | C1CC1 | 281.274 | 61.156 | 1.9865 | 3 | 0 |
CCn1cnc(C(=O)N2CCC[C@@]3(CCCNC3)C2)c1 | 2,144,311,400 | QJFOLCWOHNIFRA-OAHLLOKOSA-N | 276.384 | 1.509 | 0 | 10 | CDAE | null | CCn1cnc(C(=O)N2CCC[C@@]3(CCCNC3)C2)c1 | true | CCC1CCC(C(C)C2CCCC3(CCCCC3)C2)C1 | O=C(c1c[nH]cn1)N1CCCC2(CCCNC2)C1 | 276.384 | 77.5752 | 1.5088 | 4 | 1 |
NC(=O)c1csc(N[C@H](C2CC2)C(F)(F)F)n1 | 2,213,439,977 | VRLPLSBGVHJYST-ZCFIWIBFSA-N | 265.26 | 1.995 | 0 | 10 | CDAE | null | NC(=O)c1csc(N[C@H](C2CC2)C(F)(F)F)n1 | true | CC(C)C1CCC(CC(C2CC2)C(C)(C)C)C1 | c1csc(NCC2CC2)n1 | 265.26 | 56.8216 | 1.9948 | 4 | 2 |
O=C(c1ccc2c(c1)CCO2)[C@]1(O)CNC12CCC2 | 2,132,722,262 | PQFXAONRWFFFKQ-OAHLLOKOSA-N | 259.305 | 1.061 | 0 | 10 | CDAE | null | O=C(c1ccc2c(c1)CCO2)[C@]1(O)CNC12CCC2 | true | CC(C1CCC2CCCC2C1)C1(C)CCC12CCC2 | O=C(c1ccc2c(c1)CCO2)C1CNC12CCC2 | 259.305 | 69.506 | 1.0612 | 4 | 2 |
COc1cccc(C)c1[C@H](CN)N(C)CC1CN(C)C1 | 2,183,191,301 | NEHSTSIKRKSQNP-AWEZNQCLSA-N | 277.412 | 1.497 | 0 | 10 | CDAE | null | COc1cccc(C)c1[C@H](CN)N(C)CC1CN(C)C1 | true | CCC1CCCC(C)C1C(CC)C(C)CC1CC(C)C1 | c1ccc(CNCC2CNC2)cc1 | 277.412 | 83.1434 | 1.49682 | 4 | 1 |
CCCc1ocnc1CN(C)C(=O)[C@@H]1CSCN1 | 2,042,255,005 | OUMQQSFEAAQYPT-JTQLQIEISA-N | 269.37 | 1.248 | 0 | 10 | CDAE | null | CCCc1ocnc1CN(C)C(=O)[C@@H]1CSCN1 | true | CCCC1CCCC1CC(C)C(C)C1CCCC1 | O=C(NCc1cocn1)C1CSCN1 | 269.37 | 71.2207 | 1.248 | 5 | 1 |
O=C(O)[C@H]1[C@H]2CN(c3nncc4ccccc34)CC[C@H]21 | 721,235,931 | VBXHWBOVHDPMSJ-FRRDWIJNSA-N | 269.304 | 1.787 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1[C@@H]2CCN(c3nncc4ccccc34)C[C@@H]21 | false | CC(C)C1C2CCC(C3CCCC4CCCCC43)CC21 | c1ccc2c(N3CCC4CC4C3)nncc2c1 | 269.304 | 74.4738 | 1.7867 | 4 | 1 |
C[C@H](CNc1ncc(CC(=O)O)s1)[C@@H]1CCCO1 | 720,582,035 | IUSBZHWCEATAJJ-SCZZXKLOSA-N | 270.354 | 1.997 | 0 | 10 | CDAE | null | C[C@H](CNc1ncc(CC(=O)O)s1)[C@@H]1CCCO1 | true | CC(C)CC1CCC(CCC(C)C2CCCC2)C1 | c1csc(NCCC2CCCO2)n1 | 270.354 | 70.0815 | 1.9972 | 5 | 2 |
COC[C@@H]1CC[C@H](N(C)C[C@H]2CCCCN2C)C[C@@H]1N | 2,186,167,636 | IKYTZZKFUVVHMB-JONQDZQNSA-N | 283.46 | 1.545 | 0 | 10 | CDAE | null | COC[C@@H]1CC[C@H](N(C)C[C@H]2CCCCN2C)C[C@@H]1N | true | CCCC1CCC(C(C)CC2CCCCC2C)CC1C | C1CCC(NCC2CCCCN2)CC1 | 283.46 | 83.8794 | 1.5449 | 4 | 1 |
CCC(CC)C(=O)NC[C@H](O)CN(C)C(=O)[C@H]1CC12CC2 | 1,384,269,946 | ICLPHEZAAMNLIY-QWHCGFSZSA-N | 296.411 | 1.158 | 0 | 10 | CDAE | null | CCC(CC)C(=O)NC[C@H](O)CN(C)C(=O)[C@H]1CC12CC2 | true | CCC(CC)C(C)CCC(C)CC(C)C(C)C1CC12CC2 | C1CC12CC2 | 296.411 | 80.4995 | 1.1582 | 3 | 2 |
O=C(N[C@H]1COCCC1=O)c1c(F)cccc1F | 628,871,401 | ZJKKQIDAGUOYBM-VIFPVBQESA-N | 255.22 | 1.053 | 0 | 10 | CDAE | null | O=C(N[C@H]1COCCC1=O)c1c(F)cccc1F | true | CC1CCCCC1CC(C)C1C(C)CCCC1C | O=C(NC1COCCC1=O)c1ccccc1 | 255.22 | 58.0552 | 1.0526 | 3 | 1 |
CO[C@H]1CCC[C@]1(CN)N1CCOc2ccccc2C1 | 687,382,756 | UHAASYQPXKDFTQ-JKSUJKDBSA-N | 276.38 | 1.777 | 0 | 10 | CDAE | null | CO[C@H]1CCC[C@]1(CN)N1CCOc2ccccc2C1 | true | CCC1CCCC1(CC)C1CCCC2CCCCC2C1 | c1ccc2c(c1)CN(C1CCCC1)CCO2 | 276.38 | 78.7804 | 1.7774 | 4 | 1 |
C(O[C@@H]1CC[C@H]2CNC[C@H]21)c1snnc1C1CC1 | 2,314,360,097 | MATJOLGEJXHSPE-HBNTYKKESA-N | 265.382 | 1.93 | 0 | 10 | CDAE | null | C(O[C@@H]1CC[C@H]2CNC[C@H]21)c1snnc1C1CC1 | true | C1CC2CCC(CCC3CCCC3C3CC3)C2C1 | C(OC1CCC2CNCC21)c1snnc1C1CC1 | 265.382 | 69.5447 | 1.9301 | 5 | 1 |
CC[C@H]1CO[C@@H](C)CN1C(=O)[C@@H]1CC(F)(F)CN1 | 713,142,538 | XSKBKQOFYQLSAO-GUBZILKMSA-N | 262.3 | 1.01 | 0 | 10 | CDAE | null | CC[C@H]1CO[C@@H](C)CN1C(=O)[C@@H]1CC(F)(F)CN1 | true | CCC1CCC(C)CC1C(C)C1CCC(C)(C)C1 | O=C(C1CCCN1)N1CCOCC1 | 262.3 | 62.5607 | 1.0095 | 3 | 1 |
COC(=O)CC1(CSc2c[nH]c(=N)cc2C(N)=O)CC1 | 394,434,879 | XFPOSMDHPUTLMQ-UHFFFAOYSA-N | 295.364 | 1.028 | 0 | 10 | CDAE | null | COC(=O)CC1(CSc2c[nH]c(=N)cc2C(N)=O)CC1 | true | CCC(C)CC1(CCC2CCC(C)CC2C(C)C)CC1 | N=c1ccc(SCC2CC2)c[nH]1 | 295.364 | 74.1893 | 1.02847 | 5 | 3 |
NN[C@@H](C1CCS(=O)(=O)CC1)C1(CC2CCC2)CC1 | 2,133,418,225 | XARVHRCNRKGZFM-ZDUSSCGKSA-N | 286.441 | 1.614 | 0 | 10 | CDAE | null | NN[C@@H](C1CCS(=O)(=O)CC1)C1(CC2CCC2)CC1 | true | CCC(C1CCC(C)(C)CC1)C1(CC2CCC2)CC1 | O=S1(=O)CCC(CC2(CC3CCC3)CC2)CC1 | 286.441 | 76.1139 | 1.6135 | 4 | 2 |
CC1(C)CC([C@H](CN)N2CCOC[C@H]2[C@H]2CCOC2)C1 | 2,145,576,202 | DTNYUDRPZLSEOQ-QEJZJMRPSA-N | 282.428 | 1.487 | 0 | 10 | CDAE | null | CC1(C)CC([C@H](CN)N2CCOC[C@H]2[C@H]2CCOC2)C1 | true | CCC(C1CC(C)(C)C1)C1CCCCC1C1CCCC1 | C1CC(CN2CCOCC2C2CCOC2)C1 | 282.428 | 79.5864 | 1.4872 | 4 | 1 |
COC(=O)c1ccnc(O[C@@H](C)C23CCC(CC2)N3)c1 | 2,176,323,537 | XTNPSJKHXNUEOQ-VLRKGOCCSA-N | 276.336 | 1.92 | 0 | 10 | CDAE | null | COC(=O)c1ccnc(O[C@@H](C)C23CCC(CC2)N3)c1 | true | CCC(C)C1CCCC(CC(C)C23CCC(CC2)C3)C1 | c1ccc(OCC23CCC(CC2)N3)nc1 | 276.336 | 73.7892 | 1.9201 | 5 | 1 |
C[C@@H](CC(=O)[C@H]1CCC(C)(C)NC1)CS(C)(=O)=O | 2,073,137,817 | GQOZKHOVEWXFCH-QWRGUYRKSA-N | 275.414 | 1.405 | 0 | 10 | CDAE | null | C[C@@H](CC(=O)[C@H]1CCC(C)(C)NC1)CS(C)(=O)=O | true | CC(CC(C)C1CCC(C)(C)CC1)CC(C)(C)C | C1CCNCC1 | 275.414 | 73.3045 | 1.4045 | 4 | 1 |
Cc1cc([C@H](C)NCCOCC(N)=O)ccc1F | 2,223,926,377 | SZXOYSJVPFIPBX-JTQLQIEISA-N | 254.305 | 1.287 | 0 | 10 | CDAE | null | Cc1cc([C@H](C)NCCOCC(N)=O)ccc1F | true | CC(C)CCCCCC(C)C1CCC(C)C(C)C1 | c1ccccc1 | 254.305 | 67.5681 | 1.28662 | 3 | 2 |
CCO[C@@]1([C@@H](NN)c2ccc(OC)c(C)c2)CCOC1 | 2,206,655,933 | ICEXKKKSJLVBLU-GJZGRUSLSA-N | 280.368 | 1.704 | 0 | 10 | CDAE | null | CCO[C@@]1([C@@H](NN)c2ccc(OC)c(C)c2)CCOC1 | true | CCCC1(C(CC)C2CCC(CC)C(C)C2)CCCC1 | c1ccc(CC2CCOC2)cc1 | 280.368 | 77.5881 | 1.70362 | 5 | 2 |
COCCC[C@@H](N)CN1CCC[C@H](OCC(F)F)C1 | 2,264,538,638 | OYTIXQJUNYDREK-NEPJUHHUSA-N | 280.359 | 1.486 | 0 | 10 | CDAE | null | COCCC[C@@H](N)CN1CCC[C@H](OCC(F)F)C1 | true | CCCCCC(C)CC1CCCC(CCC(C)C)C1 | C1CCNCC1 | 280.359 | 70.5034 | 1.4864 | 4 | 1 |
CO[C@]1(C)CCCN([C@@H]2CC[C@@H]3CNC[C@@H]32)CC1 | 2,034,384,932 | DEORZWIGVXYPOG-LXTVHRRPSA-N | 252.402 | 1.875 | 0 | 10 | CDAE | null | CO[C@]1(C)CCCN([C@@H]2CC[C@@H]3CNC[C@@H]32)CC1 | true | CCC1(C)CCCC(C2CCC3CCCC32)CC1 | C1CCCN(C2CCC3CNCC32)CC1 | 252.402 | 73.7097 | 1.8754 | 3 | 1 |
N=C(N)c1cncnc1Sc1ccc(Cl)cn1 | 383,750,375 | JUNYVICJUVYTSS-UHFFFAOYSA-N | 265.729 | 1.96 | 0 | 10 | CDAE | null | N=C(N)c1cncnc1Sc1ccc(Cl)cn1 | true | CC1CCC(CC2CCCCC2C(C)C)CC1 | c1ccc(Sc2ccncn2)nc1 | 265.729 | 66.4181 | 1.96027 | 5 | 2 |
COCc1ccsc1C(=O)NC1([C@H](C)O)CC1 | 620,063,962 | UPSKZAKSPNFCGT-QMMMGPOBSA-N | 255.339 | 1.538 | 0 | 10 | CDAE | null | COCc1ccsc1C(=O)NC1([C@H](C)O)CC1 | true | CCCC1CCCC1C(C)CC1(C(C)C)CC1 | O=C(NC1CC1)c1cccs1 | 255.339 | 66.144 | 1.5377 | 4 | 2 |
NC[C@@H]1CCCC[C@H]1N1CCC[C@]1(CCF)C(=O)O | 2,137,512,438 | RUSIRUQSEAHNFY-SCRDCRAPSA-N | 272.364 | 1.783 | 0 | 10 | CDAE | null | NC[C@@H]1CCCC[C@H]1N1CCC[C@]1(CCF)C(=O)O | true | CCCC1(C(C)C)CCCC1C1CCCCC1CC | C1CCC(N2CCCC2)CC1 | 272.364 | 71.6992 | 1.7827 | 3 | 2 |
CO[C@@H]1CC[C@H](C)N(Cc2ccc(C(=O)O)nc2)C1 | 2,104,010,827 | WVRJMQHVJRCFOH-CMPLNLGQSA-N | 264.325 | 1.779 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@H](C)N(Cc2ccc(C(=O)O)nc2)C1 | true | CCC1CCC(C)C(CC2CCC(C(C)C)CC2)C1 | c1cncc(CN2CCCCC2)c1 | 264.325 | 71.0993 | 1.7791 | 4 | 1 |
COc1cc(CNC(=O)C[C@H](C)CC(=O)O)sn1 | 399,224,976 | WUACINKRCDKJQB-ZETCQYMHSA-N | 272.326 | 1.269 | 0 | 10 | CDAE | null | COc1cc(CNC(=O)C[C@H](C)CC(=O)O)sn1 | true | CCC1CCC(CCC(C)CC(C)CC(C)C)C1 | c1cnsc1 | 272.326 | 66.5465 | 1.2688 | 5 | 2 |
Cc1cn2[nH]c(=N)cc(N[C@@H]3C[C@H]4C[C@H]3[C@H]3C[C@H]34)c2n1 | 2,158,754,126 | LKMMPRVLVJEGBK-WTPMCQDGSA-N | 269.352 | 1.907 | 0 | 10 | CDAE | null | Cc1cn2[nH]c(=N)cc(N[C@@H]3C[C@H]4C[C@H]3[C@H]3C[C@@H]43)c2n1 | false | CC1CC2CC(C)CC2C(CC2CC3CC2C2CC32)C1 | N=c1cc(NC2CC3CC2C2CC32)c2nccn2[nH]1 | 269.352 | 75.3561 | 1.90669 | 4 | 3 |
C[C@@H]([C@H]1C[C@H]2CC[C@H]1C2)N(C)S(=O)(=O)CCCCO | 2,112,186,689 | MJLNALVDLKBSRD-XDQVBPFNSA-N | 289.441 | 1.845 | 0 | 10 | CDAE | null | C[C@@H]([C@H]1C[C@H]2CC[C@H]1C2)N(C)S(=O)(=O)CCCCO | true | CCCCCC(C)(C)C(C)C(C)C1CC2CCC1C2 | C1CC2CCC1C2 | 289.441 | 76.2696 | 1.8452 | 3 | 1 |
Cc1cc(CN2CCN(c3cnn(C)c3)CC2)c(C)nn1 | 929,764,762 | SUPBVRLSLLJDIW-UHFFFAOYSA-N | 286.383 | 1.149 | 0 | 10 | CDAE | null | Cc1cc(CN2CCN(c3cnn(C)c3)CC2)c(C)nn1 | true | CC1CCC(C)C(CC2CCC(C3CCC(C)C3)CC2)C1 | c1cc(CN2CCN(c3cn[nH]c3)CC2)cnn1 | 286.383 | 82.204 | 1.14914 | 6 | 0 |
COc1ncc([C@@](C)(CSC)OCC(=O)O)s1 | 2,251,896,887 | NTVHNFULXHAZOZ-SNVBAGLBSA-N | 277.367 | 1.831 | 0 | 10 | CDAE | null | COc1ncc([C@@](C)(CSC)OCC(=O)O)s1 | true | CCCC(C)(CCC(C)C)C1CCC(CC)C1 | c1cscn1 | 277.367 | 67.9878 | 1.8311 | 6 | 1 |
CCCN[C@@H](COC)[C@H](O)c1cccc(CC)n1 | 2,315,468,040 | UCISZBJOJBJSPL-UONOGXRCSA-N | 252.358 | 1.692 | 0 | 10 | CDAE | null | CCCN[C@@H](COC)[C@H](O)c1cccc(CC)n1 | true | CCCCC(CCC)C(C)C1CCCC(CC)C1 | c1ccncc1 | 252.358 | 72.5325 | 1.692 | 4 | 2 |
CC1(C)OC[C@@H](c2nc(Cc3ccncc3)no2)[C@@H]1N | 380,782,975 | UWTNHENDSOVBTJ-PWSUYJOCSA-N | 274.324 | 1.275 | 0 | 10 | CDAE | null | CC1(C)OC[C@@H](c2nc(Cc3ccncc3)no2)[C@@H]1N | true | CC1C(C2CCC(CC3CCCCC3)C2)CCC1(C)C | c1cc(Cc2noc(C3CCOC3)n2)ccn1 | 274.324 | 72.0884 | 1.2751 | 6 | 1 |
COC(=O)[C@@H]1CCCCN1[C@@H]1CCCN(C(C)C)C1=O | 248,725,758 | IDCULKJLYKPEBG-OLZOCXBDSA-N | 282.384 | 1.413 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CCCCN1[C@@H]1CCCN(C(C)C)C1=O | true | CCC(C)C1CCCCC1C1CCCC(C(C)C)C1C | O=C1NCCCC1N1CCCCC1 | 282.384 | 76.232 | 1.4133 | 4 | 0 |
O=C1NCCCC[C@@H]1CNC[C@@H]1C[C@@H]2CC[C@H]1O2 | 2,309,344,116 | LCZFAYRUUBJLEA-MROQNXINSA-N | 252.358 | 1.06 | 0 | 10 | CDAE | null | O=C1NCCCC[C@@H]1CNC[C@@H]1C[C@@H]2CC[C@H]1O2 | true | CC1CCCCCC1CCCC1CC2CCC1C2 | O=C1NCCCCC1CNCC1CC2CCC1O2 | 252.358 | 69.2224 | 1.0598 | 3 | 2 |
CN[C@H](c1cnc(OC)c(F)c1)[C@]1(O)CO[C@H](C)C1 | 2,225,522,614 | OZRXEQLWHQIDHZ-XTWCZFFVSA-N | 270.304 | 1.03 | 0 | 10 | CDAE | null | CN[C@H](c1cnc(OC)c(F)c1)[C@]1(O)CO[C@H](C)C1 | true | CCC1CCC(C(CC)C2(C)CCC(C)C2)CC1C | c1cncc(CC2CCOC2)c1 | 270.304 | 67.5285 | 1.0297 | 5 | 2 |
CCNC(=O)CN(CC)c1cc(C)nc(C)c1N | 1,921,375,692 | VBYFLCJGOPIRLY-UHFFFAOYSA-N | 250.346 | 1.243 | 0 | 10 | CDAE | null | CCNC(=O)CN(CC)c1cc(C)nc(C)c1N | true | CCCC(C)CC(CC)C1CC(C)CC(C)C1C | c1ccncc1 | 250.346 | 74.6941 | 1.24304 | 4 | 2 |
CCNCCCCC(=O)N(C)C[C@@H]1C[C@H](C)CO1 | 2,047,500,185 | XESNOFJSHGKRSL-STQMWFEESA-N | 256.39 | 1.65 | 0 | 10 | CDAE | null | CCNCCCCC(=O)N(C)C[C@@H]1C[C@H](C)CO1 | true | CCCCCCCC(C)C(C)CC1CCC(C)C1 | C1CCOC1 | 256.39 | 73.5527 | 1.6496 | 3 | 1 |
C[C@H]1C[C@H]([C@H](O)CC(F)(F)F)C[C@@H](C)S1(=O)=O | 2,307,466,346 | NMCDPLKYRNNORW-BZNPZCIMSA-N | 274.304 | 1.902 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]([C@H](O)CC(F)(F)F)C[C@H](C)S1(=O)=O | false | CC(CC(C)(C)C)C1CC(C)C(C)(C)C(C)C1 | O=S1(=O)CCCCC1 | 274.304 | 57.2466 | 1.9015 | 3 | 1 |
C[C@H](N)c1nc(CN2CC[C@@]3(CCN(C)C3)C2)cs1 | 388,764,894 | OFLZITPNCNYOND-SMDDNHRTSA-N | 280.441 | 1.69 | 0 | 10 | CDAE | null | C[C@H](N)c1nc(CN2CC[C@@]3(CCN(C)C3)C2)cs1 | true | CC1CCC2(CCC(CC3CCC(C(C)C)C3)C2)C1 | c1nc(CN2CCC3(CCNC3)C2)cs1 | 280.441 | 79.1574 | 1.6904 | 5 | 1 |
NC(=S)c1c[nH]ccc1=NCC12COC(CF)(C1)C2 | 2,138,026,432 | HULYRZQRWSZLGY-UHFFFAOYSA-N | 281.356 | 1.068 | 0 | 10 | CDAE | null | NC(=S)c1c[nH]ccc1=NCC12COC(CF)(C1)C2 | true | CCC12CCC(CCC3CCCCC3C(C)C)(C1)C2 | c1cc(=NCC23COC(C2)C3)cc[nH]1 | 281.356 | 73.4351 | 1.0683 | 3 | 2 |
CN[C@@H]1C[C@@H](OC)[C@H](OC)[C@@H]1N(C[C@H](C)OC)C(C)C | 2,354,860,504 | AJIGBLNGXQEPPZ-JARUQAPTSA-N | 288.432 | 1.122 | 0 | 10 | CDAE | null | CN[C@@H]1C[C@@H](OC)[C@H](OC)[C@@H]1N(C[C@H](C)OC)C(C)C | true | CCC(C)CC(C(C)C)C1C(CC)CC(CC)C1CC | C1CCCC1 | 288.432 | 81.1597 | 1.122 | 5 | 1 |
C/C(=C/Cl)CNC(=O)N[C@@H](CC(C)C)C(=O)O | 310,059,463 | JCFSKLOMGNUBSS-RDOCRHDPSA-N | 262.737 | 1.928 | 0 | 10 | CDAE | null | C/C(=C/Cl)CNC(=O)N[C@@H](CC(C)C)C(=O)O | true | CCC(C)CCC(C)CC(CC(C)C)C(C)C | 262.737 | 67.0232 | 1.9275 | 2 | 3 | |
C[C@H](NC(=O)CCCF)[C@@H](C)NC(=O)C1CCCC1 | 1,508,451,746 | TVSMKJDJFDRYKW-WDEREUQCSA-N | 272.364 | 1.936 | 0 | 10 | CDAE | null | C[C@H](NC(=O)CCCF)[C@@H](C)NC(=O)C1CCCC1 | true | CCCCC(C)CC(C)C(C)CC(C)C1CCCC1 | C1CCCC1 | 272.364 | 72.3764 | 1.9357 | 2 | 2 |
CO[C@@H]1CCCN([C@@H](CN)C2C[C@@H]3CC[C@H](C2)O3)[C@@H]1C | 2,181,396,602 | LYODHFTVWJHHKK-ALEMQFKUSA-N | 282.428 | 1.771 | 0 | 10 | CDAE | null | CO[C@@H]1CCCN([C@@H](CN)C2C[C@H]3CC[C@@H](C2)O3)[C@@H]1C | false | CCC1CCCC(C(CC)C2CC3CCC(C3)C2)C1C | C1CCN(CC2CC3CCC(C2)O3)CC1 | 282.428 | 79.6604 | 1.7706 | 4 | 1 |
CN(Cc1cccnc1O)c1nc(CC(=O)O)cs1 | 2,272,889,277 | AFCVLVXZAHJSTD-UHFFFAOYSA-N | 279.321 | 1.507 | 0 | 10 | CDAE | null | CN(Cc1cccnc1O)c1nc(CC(=O)O)cs1 | true | CC(C)CC1CCC(C(C)CC2CCCCC2C)C1 | c1cncc(CNc2nccs2)c1 | 279.321 | 71.4626 | 1.5072 | 6 | 2 |
CNCc1nsc(N(C)C[C@H]2CC(C)(C)CCO2)n1 | 2,265,538,169 | VHBYHEQBCJMDKG-SNVBAGLBSA-N | 284.429 | 1.899 | 0 | 10 | CDAE | null | CNCc1nsc(N(C)C[C@H]2CC(C)(C)CCO2)n1 | true | CCCC1CCC(C(C)CC2CCCC(C)(C)C2)C1 | c1nsc(NCC2CCCCO2)n1 | 284.429 | 78.6977 | 1.8989 | 6 | 1 |
C[C@]1(C(=N)NO)CCCN(C[C@@H](F)[C@H]2CCOC2)C1 | 2,229,951,617 | FFUNMWRIBQGFMW-LOWVWBTDSA-N | 273.352 | 1.419 | 0 | 10 | CDAE | null | C[C@]1(C(=N)NO)CCCN(C[C@@H](F)[C@H]2CCOC2)C1 | true | CCC(C)C1(C)CCCC(CC(C)C2CCCC2)C1 | C1CCN(CCC2CCOC2)CC1 | 273.352 | 70.2519 | 1.41917 | 4 | 3 |
c1cc2c(cc1CN1CCN3CCOC[C@@H]3C1)NCC2 | 2,185,889,988 | FTDVQAJCSAAJDD-HNNXBMFYSA-N | 273.38 | 1.171 | 0 | 10 | CDAE | null | c1cc2c(cc1CN1CCN3CCOC[C@@H]3C1)NCC2 | true | C1CCC2CC(CC3CCC4CCCC4C3)CCC2C1 | c1cc2c(cc1CN1CCN3CCOCC3C1)NCC2 | 273.38 | 80.0927 | 1.171 | 4 | 1 |
CN=c1cc(-c2cnn(C)c2)nc([C@@H](C)C2CC2)[nH]1 | 2,087,870,522 | QWTYGJUSWAKODZ-VIFPVBQESA-N | 257.341 | 1.854 | 0 | 10 | CDAE | null | CN=c1cc(-c2cnn(C)c2)nc([C@@H](C)C2CC2)[nH]1 | true | CCC1CC(C2CCC(C)C2)CC(C(C)C2CC2)C1 | N=c1cc(-c2cn[nH]c2)nc(CC2CC2)[nH]1 | 257.341 | 73.4157 | 1.8542 | 4 | 1 |
COC[C@@H]1CN(C2=N[C@@H]3CCCC[C@@H]3N2)C[C@H]1COC | 2,149,241,247 | PSUGRKQHQCQUJA-XDQVBPFNSA-N | 281.4 | 1.098 | 0 | 10 | CDAE | null | COC[C@@H]1CN(C2=N[C@@H]3CCCC[C@@H]3N2)C[C@H]1COC | true | CCCC1CC(C2CC3CCCCC3C2)CC1CCC | C1CCC2NC(N3CCCC3)=NC2C1 | 281.4 | 78.9197 | 1.0976 | 5 | 1 |
O=C(O)c1cc(O)nc(-c2ccc(O)c(Cl)c2)n1 | 386,090,566 | IFQXPHZXJUFPRI-UHFFFAOYSA-N | 266.64 | 1.906 | 0 | 10 | CDAE | null | O=C(O)c1cc(O)nc(-c2ccc(O)c(Cl)c2)n1 | true | CC1CC(C(C)C)CC(C2CCC(C)C(C)C2)C1 | c1ccc(-c2ncccn2)cc1 | 266.64 | 62.7669 | 1.9064 | 5 | 3 |
CC[C@](C)(CO)SCc1ccc(C(=N)N)cn1 | 2,011,233,664 | ILRMSAZFAMOKAF-GFCCVEGCSA-N | 253.371 | 1.76 | 0 | 10 | CDAE | null | CC[C@](C)(CO)SCc1ccc(C(=N)N)cn1 | true | CCC(C)(CC)CCC1CCC(C(C)C)CC1 | c1ccncc1 | 253.371 | 72.3299 | 1.75987 | 4 | 3 |
C[C@H]1c2ccccc2C[C@H]1NC(=O)[C@H](O)c1cnn(C)c1 | 855,569,440 | KXDGCIONERXCHT-COLVAYQJSA-N | 285.347 | 1.298 | 0 | 10 | CDAE | null | C[C@H]1c2ccccc2C[C@H]1NC(=O)[C@H](O)c1cnn(C)c1 | true | CC1CCC(C(C)C(C)CC2CC3CCCCC3C2C)C1 | O=C(Cc1cn[nH]c1)NC1Cc2ccccc2C1 | 285.347 | 78.6595 | 1.2981 | 4 | 2 |
C[C@@H]1C[C@@H]2C[C@@H]2C[C@H]1C(=O)N(CC(=O)O)C1CC1 | 907,574,681 | SRMURALVJVRJJJ-DNRKLUKYSA-N | 251.326 | 1.744 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]2C[C@@H]2C[C@H]1C(=O)N(CC(=O)O)C1CC1 | true | CC(C)CC(C1CC1)C(C)C1CC2CC2CC1C | O=C(NC1CC1)C1CCC2CC2C1 | 251.326 | 65.8558 | 1.7442 | 2 | 1 |
CC(C)(C(=O)O)c1csc(=N[C@@H]2COC[C@@H]2F)[nH]1 | 2,071,572,376 | SRSUVSBMFSYVOF-NKWVEPMBSA-N | 274.317 | 1.076 | 0 | 10 | CDAE | null | CC(C)(C(=O)O)c1csc(=N[C@@H]2COC[C@@H]2F)[nH]1 | true | CC1CCCC1CC1CCC(C(C)(C)C(C)C)C1 | c1csc(=NC2CCOC2)[nH]1 | 274.317 | 64.3975 | 1.076 | 4 | 2 |
CCN[C@@H]1CC[C@@H]1CNC(=O)C[C@@H]1C[C@H]1C1CC1 | 2,053,084,196 | HETRHKCBZKGOTO-ZOBORPQBSA-N | 250.386 | 1.927 | 0 | 10 | CDAE | null | CCN[C@@H]1CC[C@@H]1CNC(=O)C[C@@H]1C[C@H]1C1CC1 | true | CCCC1CCC1CCC(C)CC1CC1C1CC1 | O=C(CC1CC1C1CC1)NCC1CCC1 | 250.386 | 72.1364 | 1.9269 | 2 | 2 |
C[C@@H]1O[C@H](C)C[C@]1(O)[C@]1(CN)OCCc2ccccc21 | 710,094,828 | RGHDLKCUGOTKLK-NOXHYTERSA-N | 277.364 | 1.342 | 0 | 10 | CDAE | null | C[C@@H]1C[C@](O)([C@]2(CN)OCCc3ccccc32)[C@H](C)O1 | false | CCC1(C2(C)CC(C)CC2C)CCCC2CCCCC21 | c1ccc2c(c1)CCOC2C1CCOC1 | 277.364 | 76.4062 | 1.3417 | 4 | 2 |
CCCOc1nc(=NC)nc(N2CC[C@H]2C2CCC2)[nH]1 | 2,144,882,723 | GJXVSBVMTGEOHU-NSHDSACASA-N | 277.372 | 1.503 | 0 | 10 | CDAE | null | CCCOc1nc(=NC)nc(N2CC[C@H]2C2CCC2)[nH]1 | true | CCCCC1CC(CC)CC(C2CCC2C2CCC2)C1 | N=c1nc[nH]c(N2CCC2C2CCC2)n1 | 277.372 | 76.7477 | 1.5028 | 5 | 1 |
CCN[C@](C)(CCN1CC[C@@H]2[C@H](OC)C[C@H]21)C(=O)OC | 2,178,287,139 | AIDYQIRFDWUUNC-KYEXWDHISA-N | 284.4 | 1.027 | 0 | 10 | CDAE | null | CCN[C@](C)(CCN1CC[C@H]2[C@H]1C[C@H]2OC)C(=O)OC | false | CCCC(C)(CCC1CCC2C(CC)CC12)C(C)CC | C1CC2CCC2N1 | 284.4 | 77.5967 | 1.0269 | 5 | 1 |
CC(C)[C@]1(C)C[C@H]1NC(=O)N1CC=C[C@H]1C(=O)O | 2,056,869,201 | YQXGMSIEBITNHJ-CWSCBRNRSA-N | 252.314 | 1.456 | 0 | 10 | CDAE | null | CC(C)[C@]1(C)C[C@H]1NC(=O)N1CC=C[C@H]1C(=O)O | true | CC(C)C1CCCC1C(C)CC1CC1(C)C(C)C | O=C(NC1CC1)N1CC=CC1 | 252.314 | 67.1515 | 1.4556 | 2 | 2 |
O=C(O)[C@@H]1C[C@H]2[C@H]1CCN2C(=O)C1CC2(C1)CC2(F)F | 2,286,346,305 | VTVOVAGNEYEMHJ-AGZNDRPASA-N | 285.29 | 1.743 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1C[C@H]2[C@H]1CCN2C(=O)C1CC2(C1)CC2(F)F | true | CC(C)C1CC2C(C(C)C3CC4(C3)CC4(C)C)CCC12 | O=C(C1CC2(CC2)C1)N1CCC2CCC21 | 285.29 | 64.0718 | 1.7434 | 2 | 1 |
Cc1nn(C)c(C)c1OC(=O)C(C)(C)n1cccn1 | 857,590,432 | SQHIPQRDCYBJHH-UHFFFAOYSA-N | 262.313 | 1.574 | 0 | 10 | CDAE | null | Cc1nn(C)c(C)c1OC(=O)C(C)(C)n1cccn1 | true | CC1CC(C)C(CC(C)C(C)(C)C2CCCC2)C1C | O=C(Cn1cccn1)Oc1cn[nH]c1 | 262.313 | 69.866 | 1.57414 | 6 | 0 |
C[C@@H]1CC[C@H]([C@H](N)CN2CCC[C@H]2P(C)(C)=O)O1 | 2,052,537,595 | KXPKYGFDPHREDI-FDYHWXHSSA-N | 274.345 | 1.926 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H]([C@H](N)CN2CCC[C@H]2P(C)(C)=O)O1 | true | CC1CCC(C(C)CC2CCCC2C(C)(C)C)C1 | C1COC(CCN2CCCC2)C1 | 274.345 | 75.5939 | 1.9258 | 4 | 1 |
O[C@@H](Cc1ccn(C2CCCCC2)n1)[C@H]1CSCCN1 | 695,195,175 | BGKSOMJWKSGUNE-CABCVRRESA-N | 295.452 | 1.997 | 0 | 10 | CDAE | null | O[C@@H](Cc1ccn(C2CCCCC2)n1)[C@H]1CSCCN1 | true | CC(CC1CCC(C2CCCCC2)C1)C1CCCCC1 | c1cn(C2CCCCC2)nc1CCC1CSCCN1 | 295.452 | 83.1755 | 1.9967 | 5 | 2 |
C[C@H](N[C@@H]1[C@H]2COCC[C@H]21)c1ccc(S(N)(=O)=O)cc1 | 2,355,946,611 | IEXKAXKZDIJQBH-VZLIPTOUSA-N | 296.392 | 1.02 | 0 | 10 | CDAE | null | C[C@H](N[C@H]1[C@@H]2CCOC[C@@H]21)c1ccc(S(N)(=O)=O)cc1 | false | CC(CC1C2CCCCC21)C1CCC(C(C)(C)C)CC1 | c1ccc(CNC2C3CCOCC32)cc1 | 296.392 | 75.5699 | 1.0195 | 4 | 2 |
CCOC(=O)[C@H](N)C(C)(C)[S@@](=O)Cc1cncc(C)c1 | 2,195,283,468 | BGLAYRDPMPRJNZ-YUNKPMOVSA-N | 298.408 | 1.308 | 0 | 10 | CDAE | null | CCOC(=O)[C@H](N)C(C)(C)[S@@](=O)Cc1cncc(C)c1 | true | CCCC(C)C(C)C(C)(C)C(C)CC1CCCC(C)C1 | c1ccncc1 | 298.408 | 79.5078 | 1.30772 | 5 | 1 |
CN1CC[C@@](C)(Nc2nc3c(c(=N)[nH]2)CCCC3)C1 | 2,268,956,604 | BNPUJVQIAVCUQW-CQSZACIVSA-N | 261.373 | 1.274 | 0 | 10 | CDAE | null | CN1CC[C@@](C)(Nc2nc3c(c(=N)[nH]2)CCCC3)C1 | true | CC1CCC(C)(CC2CC(C)C3CCCCC3C2)C1 | N=c1[nH]c(NC2CCNC2)nc2c1CCCC2 | 261.373 | 75.2261 | 1.27407 | 4 | 3 |
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