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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O=C(NCC1([C@H]2CCCCO2)CC1)[C@H](F)C1CNC1 | 2,108,122,540 | AKTMMEIDZUWQET-VXGBXAGGSA-N | 270.348 | 1.009 | 0 | 10 | CDAE | null | O=C(NCC1([C@H]2CCCCO2)CC1)[C@H](F)C1CNC1 | true | CC(CCC1(C2CCCCC2)CC1)C(C)C1CCC1 | O=C(CC1CNC1)NCC1(C2CCCCO2)CC1 | 270.348 | 69.5234 | 1.0094 | 3 | 2 |
COC1CC(N(C)[C@@]2(CN)C[C@H]3C[C@H]2C[C@@H]3OC)C1 | 2,102,411,360 | NCHKBUVDRQABIU-HFLBYBBMSA-N | 268.401 | 1.238 | 0 | 10 | CDAE | null | COC1CC(N(C)[C@@]2(CN)C[C@H]3C[C@H]2C[C@@H]3OC)C1 | true | CCC1CC(C(C)C2(CC)CC3CC2CC3CC)C1 | C1CC(NC2CC3CCC2C3)C1 | 268.401 | 74.9954 | 1.238 | 4 | 1 |
CC[C@H](C)[C@@H](CO)N[C@@H]1CCC[C@H](C(=O)OC)C1 | 1,172,586,427 | KZTGMUITYJGASX-WUHRBBMRSA-N | 257.374 | 1.715 | 0 | 10 | CDAE | null | CC[C@H](C)[C@@H](CO)N[C@@H]1CCC[C@H](C(=O)OC)C1 | true | CCC(C)C(CC)CC1CCCC(C(C)CC)C1 | C1CCCCC1 | 257.374 | 71.2265 | 1.7148 | 4 | 2 |
O=C(NC1[C@H]2CNC[C@H]12)c1cc(Cl)ccc1F | 102,505,076 | KPZOUPQJIPOOSQ-IUCAKERBSA-N | 254.692 | 1.427 | 0 | 10 | CDAE | null | O=C(NC1[C@H]2CNC[C@H]12)c1cc(Cl)ccc1F | true | CC1CCC(C)C(C(C)CC2C3CCCC32)C1 | O=C(NC1C2CNCC21)c1ccccc1 | 254.692 | 62.5139 | 1.4267 | 2 | 2 |
CCC[C@@H](C)C(=O)N(C)[C@@H](C)CNCC(=O)N(C)CC | 1,444,587,426 | QZTBLAUFIRSHRU-OLZOCXBDSA-N | 285.432 | 1.337 | 0 | 10 | CDAE | null | CCC[C@@H](C)C(=O)N(C)[C@@H](C)CNCC(=O)N(C)CC | true | CCCC(C)C(C)C(C)C(C)CCCC(C)C(C)CC | 285.432 | 82.4847 | 1.3374 | 3 | 1 | |
CCc1cc(=N)[nH]c(SCC(C)=CC(=O)OC)n1 | 2,059,355,094 | OMFXIGNZOCZPNK-UHFFFAOYSA-N | 267.354 | 1.663 | 0 | 10 | CDAE | null | CCc1cc(=N)[nH]c(SCC(C)=CC(=O)OC)n1 | true | CCC(C)CC(C)CCC1CC(C)CC(CC)C1 | N=c1ccnc[nH]1 | 267.354 | 70.3174 | 1.66297 | 5 | 2 |
CCO[C@H]1COCC[C@@]1(O)C(=O)c1cccc(CC)c1 | 2,147,272,859 | LVIBWEVAKYAOTA-HOCLYGCPSA-N | 278.348 | 1.988 | 0 | 10 | CDAE | null | CCO[C@H]1COCC[C@@]1(O)C(=O)c1cccc(CC)c1 | true | CCCC1CCCCC1(C)C(C)C1CCCC(CC)C1 | O=C(c1ccccc1)C1CCOCC1 | 278.348 | 75.9503 | 1.9882 | 4 | 1 |
CO[C@@H]1C=C[C@H](NS(=O)(=O)c2cc(C)c(N)cc2C)C1 | 2,176,022,698 | ZTXOBBJNMARNQY-NWDGAFQWSA-N | 296.392 | 1.507 | 0 | 10 | CDAE | null | CO[C@@H]1C=C[C@H](NS(=O)(=O)c2cc(C)c(N)cc2C)C1 | true | CCC1CCC(CC(C)(C)C2CC(C)C(C)CC2C)C1 | O=S(=O)(NC1C=CCC1)c1ccccc1 | 296.392 | 78.9919 | 1.50744 | 4 | 2 |
C[C@H]1C[C@@H](C)C(=O)N([C@H]2C[C@H](CC(N)=S)C2)C1=O | 2,056,685,611 | QISMQKFMRBLIKT-CHIWXEEVSA-N | 268.382 | 1.472 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C)C(=O)N([C@H]2C[C@H](CC(N)=S)C2)C1=O | false | CC(C)CC1CC(C2C(C)C(C)CC(C)C2C)C1 | O=C1CCCC(=O)N1C1CCC1 | 268.382 | 72.7124 | 1.4723 | 3 | 1 |
CC(C)CN(c1cc(N)ncn1)[C@H]1CCCOC1 | 2,076,602,864 | OJAYRNOFFGFIIV-NSHDSACASA-N | 250.346 | 1.7 | 0 | 10 | CDAE | null | CC(C)CN(c1cc(N)ncn1)[C@H]1CCCOC1 | true | CC(C)CC(C1CCCCC1)C1CCCC(C)C1 | c1cc(NC2CCCOC2)ncn1 | 250.346 | 72.4694 | 1.7002 | 5 | 1 |
O=C(NC[C@@H]1C[C@H]2CCC[C@H](C2)C1)[C@@H]1COCCN1 | 2,225,350,352 | NSUMXURAUVEFHI-DGAVXFQQSA-N | 266.385 | 1.307 | 0 | 10 | CDAE | null | O=C(NC[C@H]1C[C@@H]2CCC[C@@H](C2)C1)[C@@H]1COCCN1 | false | CC(CCC1CC2CCCC(C2)C1)C1CCCCC1 | O=C(NCC1CC2CCCC(C2)C1)C1COCCN1 | 266.385 | 73.7914 | 1.3074 | 3 | 2 |
CCC[C@@H]1C[C@H](NC(=O)C2(C)CCNCC2)CCO1 | 2,126,522,055 | AYXAZEDAKFMBDO-CHWSQXEVSA-N | 268.401 | 1.84 | 0 | 10 | CDAE | null | CCC[C@@H]1C[C@H](NC(=O)C2(C)CCNCC2)CCO1 | true | CCCC1CCCC(CC(C)C2(C)CCCCC2)C1 | O=C(NC1CCOCC1)C1CCNCC1 | 268.401 | 76.0234 | 1.84 | 3 | 2 |
COCC1(C(=O)O)CC(Nc2nc(C)c3n2CCC3)C1 | 2,233,506,091 | VGRDSINLNRLWKZ-UHFFFAOYSA-N | 279.34 | 1.429 | 0 | 10 | CDAE | null | COCC1(C(=O)O)CC(Nc2nc(C)c3n2CCC3)C1 | true | CCCC1(C(C)C)CC(CC2CC(C)C3CCCC23)C1 | c1nc(NC2CCC2)n2c1CCC2 | 279.34 | 73.8745 | 1.42942 | 5 | 2 |
CN(C(=O)[C@]1(C)COCCN1)[C@H]1CCC12CCC2 | 2,081,280,723 | WLQGIWWWFQDKRQ-AAEUAGOBSA-N | 252.358 | 1.156 | 0 | 10 | CDAE | null | CN(C(=O)[C@]1(C)COCCN1)[C@H]1CCC12CCC2 | true | CC(C(C)C1(C)CCCCC1)C1CCC12CCC2 | O=C(NC1CCC12CCC2)C1COCCN1 | 252.358 | 69.3027 | 1.156 | 3 | 1 |
O=C(O)[C@@H]1C[C@@H]1[C@H]1C[C@H]1NCc1cccc2c1OCC2 | 1,876,099,523 | HBIGDFNKEWOTRG-AAVRWANBSA-N | 273.332 | 1.82 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1C[C@@H]1[C@H]1C[C@H]1NCc1cccc2c1OCC2 | true | CC(C)C1CC1C1CC1CCC1CCCC2CCCC21 | c1cc2c(c(CNC3CC3C3CC3)c1)OCC2 | 273.332 | 73.6085 | 1.8203 | 3 | 2 |
CC(C)n1cncc1[C@@H](CN)N(C)C[C@H]1CCCO1 | 251,578,094 | NKRLCIFQUDEVDF-CHWSQXEVSA-N | 266.389 | 1.575 | 0 | 10 | CDAE | null | CC(C)n1cncc1[C@@H](CN)N(C)C[C@H]1CCCO1 | true | CCC(C(C)CC1CCCC1)C1CCCC1C(C)C | c1ncc(CNCC2CCCO2)[nH]1 | 266.389 | 76.0114 | 1.5746 | 5 | 1 |
CC[C@@H]1CN(C[C@@H](NC)c2ccc3c(c2)OCO3)CCO1 | 216,551,474 | LPFJIHMWOZFHKW-ZIAGYGMSSA-N | 292.379 | 1.787 | 0 | 10 | CDAE | null | CC[C@@H]1CN(C[C@@H](NC)c2ccc3c(c2)OCO3)CCO1 | true | CCC1CCCC(CC(CC)C2CCC3CCCC3C2)C1 | c1cc2c(cc1CCN1CCOCC1)OCO2 | 292.379 | 80.8367 | 1.7866 | 5 | 1 |
c1cc(N[C@@H]2C[C@H]3CCCN(C3)C2)c2c(n1)OCC2 | 2,270,816,714 | OWCBAIIDOYGAGM-VXGBXAGGSA-N | 259.353 | 1.913 | 0 | 10 | CDAE | null | c1cc(N[C@@H]2C[C@H]3CCCN(C3)C2)c2c(n1)OCC2 | true | C1CC2CC(C1)CC(CC1CCCC3CCCC31)C2 | c1cc(NC2CC3CCCN(C3)C2)c2c(n1)OCC2 | 259.353 | 74.6277 | 1.9127 | 4 | 1 |
O=C(O)[C@@]12CO[C@@H](C1)[C@@H](NCC1CC3(CCC3)C1)C2 | 2,266,081,026 | YXBIEQDTNOLOHP-SLEUVZQESA-N | 265.353 | 1.789 | 0 | 10 | CDAE | null | O=C(O)[C@@]12CO[C@@H](C1)[C@@H](NCC1CC3(CCC3)C1)C2 | true | CC(C)C12CCC(C1)C(CCC1CC3(CCC3)C1)C2 | C1CC2(C1)CC(CNC1CC3COC1C3)C2 | 265.353 | 69.8415 | 1.7885 | 3 | 2 |
CO[C@@H]1[C@H](OC)C[C@@H](N)[C@H]1N1CCC(F)(F)C[C@@H]1C | 2,330,259,636 | GSOZBWWRJVWMSD-VSSNEEPJSA-N | 278.343 | 1.236 | 0 | 10 | CDAE | null | CO[C@H]1[C@H](N2CCC(F)(F)C[C@@H]2C)[C@H](N)C[C@H]1OC | false | CCC1CC(C)C(C2CCC(C)(C)CC2C)C1CC | C1CCN(C2CCCC2)CC1 | 278.343 | 68.3234 | 1.2356 | 4 | 1 |
CO[C@@H]1CCC[C@](NC[C@H](C)CCO)(C(=O)O)C1 | 2,323,571,784 | IFMNZADZZOTQQV-NQBHXWOUSA-N | 259.346 | 1.007 | 0 | 10 | CDAE | null | CO[C@@H]1CCC[C@](NC[C@H](C)CCO)(C(=O)O)C1 | true | CCCC(C)CCC1(C(C)C)CCCC(CC)C1 | C1CCCCC1 | 259.346 | 68.5013 | 1.0069 | 4 | 3 |
COc1cc(CNC[C@H]2CN(C)C[C@H](C)O2)ccc1F | 2,166,604,043 | OOWSLGDGUXFVJA-AAEUAGOBSA-N | 282.359 | 1.643 | 0 | 10 | CDAE | null | COc1cc(CNC[C@H]2CN(C)C[C@H](C)O2)ccc1F | true | CCC1CC(CCCC2CC(C)CC(C)C2)CCC1C | c1ccc(CNCC2CNCCO2)cc1 | 282.359 | 76.4907 | 1.643 | 4 | 1 |
C[C@H]1CCN(C(=O)NOCCCC(=O)O)CC1(C)C | 2,114,510,851 | CFHFEZIOUOLVAJ-JTQLQIEISA-N | 272.345 | 1.86 | 0 | 10 | CDAE | null | C[C@H]1CCN(C(=O)NOCCCC(=O)O)CC1(C)C | true | CC(C)CCCCCC(C)C1CCC(C)C(C)(C)C1 | C1CCNCC1 | 272.345 | 70.4885 | 1.8604 | 3 | 2 |
CCc1nn(C)cc1[C@H](NN)c1cnn(C2CC2)c1C | 2,236,656,176 | HLSPAHZFHIRSHA-CQSZACIVSA-N | 274.372 | 1.375 | 0 | 10 | CDAE | null | CCc1nn(C)cc1[C@H](NN)c1cnn(C2CC2)c1C | true | CCC1CC(C)CC1C(CC)C1CCC(C2CC2)C1C | c1n[nH]cc1Cc1cnn(C2CC2)c1 | 274.372 | 76.9871 | 1.37502 | 6 | 2 |
CCN(CC)C1CN([C@]2(CN)C[C@H]3C[C@H]2[C@H]2C[C@@H]23)C1 | 1,917,620,374 | DPAXBKROQUQBRC-VMMWWAARSA-N | 263.429 | 1.386 | 0 | 10 | CDAE | null | CCN(CC)C1CN([C@]2(CN)C[C@H]3C[C@H]2[C@H]2C[C@H]32)C1 | false | CCC(CC)C1CC(C2(CC)CC3CC2C2CC32)C1 | C1CN(C2CC3CC2C2CC32)C1 | 263.429 | 77.8784 | 1.3858 | 3 | 1 |
CO[C@H](CN)CCOCc1nnc(C(C)C)s1 | 2,013,579,905 | LVHINECIMJDWBL-VIFPVBQESA-N | 259.375 | 1.542 | 0 | 10 | CDAE | null | CO[C@H](CN)CCOCc1nnc(C(C)C)s1 | true | CCC(CC)CCCCC1CCC(C(C)C)C1 | c1nncs1 | 259.375 | 68.1224 | 1.5419 | 6 | 1 |
CC(C)CCNC(=O)[C@H](C)N1CC2(C1)CC(C)(O)C2 | 2,126,889,177 | FTNMLIFVCYWZES-LBPRGKRZSA-N | 268.401 | 1.384 | 0 | 10 | CDAE | null | CC(C)CCNC(=O)[C@H](C)N1CC2(C1)CC(C)(O)C2 | true | CC(C)CCCC(C)C(C)C1CC2(C1)CC(C)(C)C2 | C1CC2(C1)CNC2 | 268.401 | 75.7905 | 1.384 | 3 | 2 |
CC(C)NC(=O)C[S@@](=N)(=O)C[C@H]1C[C@@H]2CC[C@H](C1)O2 | 2,125,032,484 | ADYYIGHCHRVQIL-ULLFUIGNSA-N | 288.413 | 1.515 | 0 | 10 | CDAE | null | CC(C)NC(=O)C[S@@](=N)(=O)C[C@@H]1C[C@H]2CC[C@@H](C1)O2 | false | CC(C)CC(C)CC(C)(C)CC1CC2CCC(C2)C1 | C1CC2CCC(C1)O2 | 288.413 | 74.4938 | 1.51537 | 4 | 2 |
N[C@H](C[C@H]1CCS(=O)(=O)C1)C1(O)CCC(F)(F)CC1 | 2,092,351,649 | DXCPWLPPXXEQTR-NXEZZACHSA-N | 297.367 | 1.079 | 0 | 10 | CDAE | null | N[C@H](C[C@H]1CCS(=O)(=O)C1)C1(O)CCC(F)(F)CC1 | true | CC(CC1CCC(C)(C)C1)C1(C)CCC(C)(C)CC1 | O=S1(=O)CCC(CCC2CCCCC2)C1 | 297.367 | 67.718 | 1.0789 | 4 | 2 |
C[C@@](N)(C1CCCC1)[C@H](O)c1ccc2nccn2n1 | 2,139,362,227 | JMVFQUKENWHESM-ZIAGYGMSSA-N | 260.341 | 1.67 | 0 | 10 | CDAE | null | C[C@@](N)(C1CCCC1)[C@H](O)c1ccc2nccn2n1 | true | CC(C1CCC2CCCC2C1)C(C)(C)C1CCCC1 | c1cn2nc(CCC3CCCC3)ccc2n1 | 260.341 | 72.4972 | 1.6703 | 5 | 2 |
C[C@@H]1CN(C)C[C@@H]1NC[C@@H](O)c1c(F)cccc1F | 722,255,611 | NDERQVVFIYROGN-JIMOISOXSA-N | 270.323 | 1.538 | 0 | 10 | CDAE | null | C[C@@H]1CN(C)C[C@@H]1NC[C@@H](O)c1c(F)cccc1F | true | CC1CC(C)C(CCC(C)C2C(C)CCCC2C)C1 | c1ccc(CCNC2CCNC2)cc1 | 270.323 | 69.7695 | 1.5379 | 3 | 2 |
CCCOC[C@H](N)[C@@H](O)c1ccc2c(c1)OCO2 | 2,031,016,694 | XAXPCCVJCMHSCF-GWCFXTLKSA-N | 253.298 | 1.203 | 0 | 10 | CDAE | null | CCCOC[C@H](N)[C@@H](O)c1ccc2c(c1)OCO2 | true | CCCCCC(C)C(C)C1CCC2CCCC2C1 | c1ccc2c(c1)OCO2 | 253.298 | 66.6102 | 1.2026 | 5 | 2 |
C1C[C@H]2NC[C@H]1C[C@@H]2CNC[C@H]1CCC2(CC2)CO1 | 2,140,293,082 | REFLCVNOWIXCQF-KBUPBQIOSA-N | 264.413 | 1.923 | 0 | 10 | CDAE | null | C1C[C@H]2NC[C@H]1C[C@@H]2CNC[C@H]1CCC2(CC2)CO1 | true | C(CC1CCC2(CC1)CC2)CC1CC2CCC1CC2 | C1CC2NCC1CC2CNCC1CCC2(CC2)CO1 | 264.413 | 76.1324 | 1.9233 | 3 | 2 |
CCn1cc(Cl)cc1C(=O)N[C@H]1CC[C@H]1CN | 2,012,854,873 | SSMGNIUEFCNZEX-WPRPVWTQSA-N | 255.749 | 1.629 | 0 | 10 | CDAE | null | CCn1cc(Cl)cc1C(=O)N[C@H]1CC[C@H]1CN | true | CCC1CCC1CC(C)C1CC(C)CC1CC | O=C(NC1CCC1)c1ccc[nH]1 | 255.749 | 68.1486 | 1.6285 | 3 | 2 |
C[C@@]1(Nc2c(F)c(F)nc(F)c2F)CCC(=O)NC1=O | 2,172,823,294 | UQPPRFNGIJMCBV-LLVKDONJSA-N | 291.204 | 1.245 | 0 | 10 | CDAE | null | C[C@@]1(Nc2c(F)c(F)nc(F)c2F)CCC(=O)NC1=O | true | CC1CCC(C)(CC2C(C)C(C)CC(C)C2C)C(C)C1 | O=C1CCC(Nc2ccncc2)C(=O)N1 | 291.204 | 58.4804 | 1.2452 | 4 | 2 |
CC(C)NCc1oc([C@@H]2CCS(=O)(=O)C2)nc1C1CC1 | 401,241,271 | TXOHRDCYIVLPTB-LLVKDONJSA-N | 298.408 | 1.952 | 0 | 10 | CDAE | null | CC(C)NCc1oc([C@@H]2CCS(=O)(=O)C2)nc1C1CC1 | true | CC(C)CCC1CC(C2CCC(C)(C)C2)CC1C1CC1 | O=S1(=O)CCC(c2nc(C3CC3)co2)C1 | 298.408 | 76.4655 | 1.9521 | 5 | 1 |
COC12CCC([C@H](NN)c3ncnc(C)c3C)(CC1)C2 | 2,240,393,398 | PZDQOWDZCWVXPR-WLYUNCDWSA-N | 276.384 | 1.947 | 0 | 10 | CDAE | null | COC12CCC([C@H](NN)c3ncnc(C)c3C)(CC1)C2 | true | CCC(C1CCCC(C)C1C)C12CCC(CC)(CC1)C2 | c1cc(CC23CCC(CC2)C3)ncn1 | 276.384 | 76.8281 | 1.94714 | 5 | 2 |
CC[C@@H]1C[C@H](N)CN1C(=O)[C@H]1OCCc2ccccc21 | 2,145,117,030 | DEDYQZMMOTYTOZ-GUTXKFCHSA-N | 274.364 | 1.639 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@H](N)CN1C(=O)[C@H]1OCCc2ccccc21 | true | CCC1CC(C)CC1C(C)C1CCCC2CCCCC21 | O=C(C1OCCc2ccccc21)N1CCCC1 | 274.364 | 77.2234 | 1.6386 | 3 | 1 |
C[C@H]1CNCC[C@H]1COCCS(=O)(=O)C(F)(F)F | 2,046,687,718 | UYXQRJAJJJQGHW-IUCAKERBSA-N | 289.319 | 1.183 | 0 | 10 | CDAE | null | C[C@H]1CNCC[C@H]1COCCS(=O)(=O)C(F)(F)F | true | CC1CCCCC1CCCCC(C)(C)C(C)(C)C | C1CCNCC1 | 289.319 | 60.8015 | 1.1832 | 4 | 1 |
CCOC(=O)C=C(C)CNCCOCC(F)(F)F | 2,314,126,494 | RMAXIKJWYBOCBU-UHFFFAOYSA-N | 269.263 | 1.664 | 0 | 10 | CDAE | null | CCOC(=O)C=C(C)CNCCOCC(F)(F)F | true | CCCC(C)CC(C)CCCCCCC(C)(C)C | 269.263 | 60.1337 | 1.6643 | 4 | 1 | |
Cc1ccc(C=CC(=O)N2[C@H]3CC[C@@H]2C[C@@H]3CN)o1 | 2,330,487,290 | HXEPQLNPGZVVJY-BZPMIXESSA-N | 260.337 | 1.939 | 0 | 10 | CDAE | null | Cc1ccc(C=CC(=O)N2[C@@H]3CC[C@H]2[C@@H](CN)C3)o1 | false | CCC1CC2CCC1C2C(C)CCC1CCC(C)C1 | O=C(C=Cc1ccco1)N1C2CCC1CC2 | 260.337 | 73.2964 | 1.93942 | 3 | 1 |
CCOC(=O)[C@H](N)Cc1cc(C(C)=O)ccc1OCC | 168,991,350 | KQRMRNJOOHQYHT-CYBMUJFWSA-N | 279.336 | 1.721 | 0 | 10 | CDAE | null | CCOC(=O)[C@H](N)Cc1cc(C(C)=O)ccc1OCC | true | CCCC(C)C(C)CC1CC(C(C)C)CCC1CCC | c1ccccc1 | 279.336 | 75.9279 | 1.7208 | 5 | 1 |
O=C(O)c1ccc(N2CCC[C@@H](C3CNC3)C2)cn1 | 2,106,549,590 | XTDUWNYWFWXPSI-SNVBAGLBSA-N | 261.325 | 1.216 | 0 | 10 | CDAE | null | O=C(O)c1ccc(N2CCC[C@@H](C3CNC3)C2)cn1 | true | CC(C)C1CCC(C2CCCC(C3CCC3)C2)CC1 | c1cncc(N2CCCC(C3CNC3)C2)c1 | 261.325 | 72.493 | 1.2156 | 4 | 2 |
CC1(C)COCC[C@@H]1NCc1ccn2cnnc2c1 | 2,131,610,992 | ODTLCYAHRDBDBY-LBPRGKRZSA-N | 260.341 | 1.634 | 0 | 10 | CDAE | null | CC1(C)COCC[C@@H]1NCc1ccn2cnnc2c1 | true | CC1(C)CCCCC1CCC1CCC2CCCC2C1 | c1cn2cnnc2cc1CNC1CCOCC1 | 260.341 | 72.8317 | 1.634 | 5 | 1 |
CC[C@H]1NC[C@@]1(OCC1CC2(CC(F)C2)C1)C(=O)O | 2,272,747,594 | LXLKCNXZINABBZ-ZKUMXPPJSA-N | 271.332 | 1.737 | 0 | 10 | CDAE | null | CC[C@H]1NC[C@@]1(OCC1CC2(CC(F)C2)C1)C(=O)O | true | CCC1CCC1(CCC1CC2(CC(C)C2)C1)C(C)C | C1CC2(C1)CC(COC1CNC1)C2 | 271.332 | 67.6875 | 1.7365 | 3 | 2 |
CCCn1nccc1CN1C[C@@H](C(F)(F)F)[C@H](CN)C1 | 720,872,661 | QRKBHTKCCTTWLY-ZYHUDNBSSA-N | 290.333 | 1.862 | 0 | 10 | CDAE | null | CCCn1nccc1CN1C[C@@H](CN)[C@H](C(F)(F)F)C1 | false | CCCC1CCCC1CC1CC(CC)C(C(C)(C)C)C1 | c1cc(CN2CCCC2)[nH]n1 | 290.333 | 69.8844 | 1.8621 | 4 | 1 |
N[C@@H]1CCCC[C@H]1OC1=S=C=C(Br)N1 | 725,491,243 | NGTSJEVIFXEVQA-RNFRBKRXSA-N | 277.187 | 1.334 | 0 | 10 | CDAE | null | N[C@@H]1CCCC[C@H]1OC1=S=C=C(Br)N1 | true | CC1CCC(CC2CCCCC2C)C1 | C1=CNC(OC2CCCCC2)=S=1 | 277.187 | 64.4971 | 1.3341 | 3 | 2 |
CCCOc1cc([C@H](C[C@@H]2C[C@H]2C)NN)ncn1 | 2,071,485,505 | RMARHICMQPNXHJ-SCVCMEIPSA-N | 250.346 | 1.816 | 0 | 10 | CDAE | null | CCCOc1cc([C@H](C[C@@H]2C[C@H]2C)NN)ncn1 | true | CCCCC1CCCC(C(CC)CC2CC2C)C1 | c1cc(CCC2CC2)ncn1 | 250.346 | 69.7701 | 1.8159 | 5 | 2 |
CC(C)O[C@@H]1CS(=O)(=O)C[C@H]1C1(CO)CC(F)(F)C1 | 720,381,917 | FJGJHSIUYIBWHV-NXEZZACHSA-N | 298.351 | 1.232 | 0 | 10 | CDAE | null | CC(C)O[C@@H]1CS(=O)(=O)C[C@H]1C1(CO)CC(F)(F)C1 | true | CCC1(C2CC(C)(C)CC2CC(C)C)CC(C)(C)C1 | O=S1(=O)CCC(C2CCC2)C1 | 298.351 | 65.8526 | 1.2324 | 4 | 1 |
COc1cc(C)nc(O[C@]2(CN)CCC[C@H]2C)n1 | 2,056,247,865 | JTAIXFJGMRIPRK-RNCFNFMXSA-N | 251.33 | 1.69 | 0 | 10 | CDAE | null | COc1cc(C)nc(O[C@]2(CN)CCC[C@H]2C)n1 | true | CCC1CC(C)CC(CC2(CC)CCCC2C)C1 | c1cnc(OC2CCCC2)nc1 | 251.33 | 68.7494 | 1.68992 | 5 | 1 |
CNCc1cc(S(=O)(=O)N(C)CCCC(F)F)c[nH]1 | 2,110,269,180 | XJUISQOYAILYFT-UHFFFAOYSA-N | 295.355 | 1.4 | 0 | 10 | CDAE | null | CNCc1cc(S(=O)(=O)N(C)CCCC(F)F)c[nH]1 | true | CCCC1CCC(C(C)(C)C(C)CCCC(C)C)C1 | c1cc[nH]c1 | 295.355 | 68.6102 | 1.3999 | 3 | 2 |
COCCn1c(C)cnc1N(C)CC(C)(C)CN | 385,174,130 | GMXJISUJDPMUAM-UHFFFAOYSA-N | 254.378 | 1.259 | 0 | 10 | CDAE | null | COCCn1c(C)cnc1N(C)CC(C)(C)CN | true | CCCCC1C(C)CCC1C(C)CC(C)(C)CC | c1c[nH]cn1 | 254.378 | 74.9454 | 1.25902 | 5 | 1 |
CNc1ncc(S(=O)(=O)NC2[C@H](C)[C@H]2C)cc1F | 2,043,297,574 | IOHNTJAAUVNMTK-RNFRBKRXSA-N | 273.333 | 1.195 | 0 | 10 | CDAE | null | CNc1ncc(S(=O)(=O)NC2[C@H](C)[C@H]2C)cc1F | true | CCC1CCC(C(C)(C)CC2C(C)C2C)CC1C | O=S(=O)(NC1CC1)c1cccnc1 | 273.333 | 66.1792 | 1.1951 | 4 | 2 |
CC(=O)[C@]1(C[C@@]23CC[C@@](C)(C2)OC3)CCOC1=O | 2,075,326,357 | NILOFPYAPADWHJ-BFHYXJOUSA-N | 252.31 | 1.858 | 0 | 10 | CDAE | null | CC(=O)[C@]1(C[C@@]23CC[C@@](C)(C2)OC3)CCOC1=O | true | CC(C)C1(CC23CCC(C)(CC2)C3)CCCC1C | O=C1OCCC1CC12CCC(C1)OC2 | 252.31 | 63.948 | 1.858 | 4 | 0 |
CC(C)[C@H](N)[C@@H](CO)N1CCCC[C@@H](N2CCCC2)C1 | 2,204,714,922 | TXYLECHGTSGFCJ-OAGGEKHMSA-N | 283.46 | 1.281 | 0 | 10 | CDAE | null | CC(C)[C@H](N)[C@@H](CO)N1CCCC[C@@H](N2CCCC2)C1 | true | CCC(C1CCCCC(C2CCCC2)C1)C(C)C(C)C | C1CCC(N2CCCC2)CNC1 | 283.46 | 83.7062 | 1.2809 | 4 | 2 |
CC(C)CNC[C@H](O)CN(C)Cc1cncs1 | 400,014,119 | GXQDAYXRSGDCHG-NSHDSACASA-N | 257.403 | 1.181 | 0 | 10 | CDAE | null | CC(C)CNC[C@H](O)CN(C)Cc1cncs1 | true | CC(C)CCCC(C)CC(C)CC1CCCC1 | c1cscn1 | 257.403 | 72.1625 | 1.1814 | 5 | 2 |
C[C@H](CN1CCC([C@@H]2CCCO2)CC1)C(=N)NO | 2,051,697,938 | VFMYIDUZBXULKB-PWSUYJOCSA-N | 255.362 | 1.47 | 0 | 10 | CDAE | null | C[C@H](CN1CCC([C@@H]2CCCO2)CC1)C(=N)NO | true | CCC(C)C(C)CC1CCC(C2CCCC2)CC1 | C1COC(C2CCNCC2)C1 | 255.362 | 69.9509 | 1.46957 | 4 | 3 |
C[C@@H]1C[C@H](N(C)Cc2cc(C(=O)O)co2)[C@@H](C)O1 | 384,974,498 | YIZDKPBTXFPOCX-LNLATYFQSA-N | 253.298 | 1.976 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](N(C)Cc2cc(C(=O)O)co2)[C@@H](C)O1 | true | CC1CC(C)C(C(C)CC2CCC(C(C)C)C2)C1 | c1coc(CNC2CCOC2)c1 | 253.298 | 65.5483 | 1.9755 | 4 | 1 |
Cc1ncc(COC(=O)c2ccc(C(N)=O)nc2)s1 | 195,354,405 | CACSKBOPGDVMBR-UHFFFAOYSA-N | 277.305 | 1.302 | 0 | 10 | CDAE | null | Cc1ncc(COC(=O)c2ccc(C(N)=O)nc2)s1 | true | CC1CCC(CCC(C)C2CCC(C(C)C)CC2)C1 | O=C(OCc1cncs1)c1cccnc1 | 277.305 | 68.7254 | 1.30242 | 6 | 1 |
CC(C)=CCNC/C=C\CNC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 | 1,699,306,947 | HEYRNAKEEJFSTH-QJAGCICUSA-N | 278.396 | 1.782 | 0 | 10 | CDAE | null | CC(C)=CCNC/C=C\CNC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 | true | CC(C)CCCCCCCCC(C)C1CC2CCC1C2 | C1CC2CCC1O2 | 278.396 | 80.4524 | 1.7821 | 3 | 2 |
COc1ccc(N)c(C(=O)OCCC[C@H](C)O)c1 | 310,998,418 | MSGPXTOIJCDRKG-VIFPVBQESA-N | 253.298 | 1.595 | 0 | 10 | CDAE | null | COc1ccc(N)c(C(=O)OCCC[C@H](C)O)c1 | true | CCC1CCC(C)C(C(C)CCCCC(C)C)C1 | c1ccccc1 | 253.298 | 68.6037 | 1.5952 | 5 | 2 |
CN[C@H](CCC(F)(F)F)[C@@]1(O)CCN2CCC[C@H]1C2 | 2,091,175,895 | GKMTXJVTPYJXSW-QJPTWQEYSA-N | 280.334 | 1.764 | 0 | 10 | CDAE | null | CN[C@H](CCC(F)(F)F)[C@@]1(O)CCN2CCC[C@H]1C2 | true | CCC(CCC(C)(C)C)C1(C)CCC2CCCC1C2 | C1CC2CCCN(C1)C2 | 280.334 | 66.8675 | 1.7637 | 3 | 2 |
Cc1cc(C(=O)N(C)CC(C)(C)S(C)(=O)=O)c(C)o1 | 135,381,212 | CXLIXSHHFFQMMW-UHFFFAOYSA-N | 287.381 | 1.792 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N(C)CC(C)(C)S(C)(=O)=O)c(C)o1 | true | CC1CC(C)C(C(C)C(C)CC(C)(C)C(C)(C)C)C1 | c1ccoc1 | 287.381 | 74.0653 | 1.79164 | 4 | 0 |
C[C@@]1(c2ccccc2)CCN(CCC[C@H](O)CN)C1 | 2,120,976,654 | FZHGZKSROWIHCN-JKSUJKDBSA-N | 262.397 | 1.75 | 0 | 10 | CDAE | null | C[C@@]1(c2ccccc2)CCN(CCC[C@H](O)CN)C1 | true | CCC(C)CCCC1CCC(C)(C2CCCCC2)C1 | c1ccc(C2CCNC2)cc1 | 262.397 | 79.1462 | 1.7498 | 3 | 2 |
CCCN[C@H](CCN1CC[C@@H](OC)C[C@H]1C)C(=O)O | 302,272,021 | AVQQWIXKXRSAJE-JHJVBQTASA-N | 272.389 | 1.329 | 0 | 10 | CDAE | null | CCCN[C@H](CCN1CC[C@@H](OC)C[C@H]1C)C(=O)O | true | CCCCC(CCC1CCC(CC)CC1C)C(C)C | C1CCNCC1 | 272.389 | 75.4005 | 1.3286 | 4 | 2 |
CN[C@@H](c1nc2c(s1)CCC2)[C@H]1CSCCN1C | 2,029,671,729 | QOTSYQLDNKJEGJ-ZYHUDNBSSA-N | 283.466 | 1.94 | 0 | 10 | CDAE | null | CN[C@@H](c1nc2c(s1)CCC2)[C@H]1CSCCN1C | true | CCC(C1CC2CCCC2C1)C1CCCCC1C | C1Cc2nc(CC3CSCCN3)sc2C1 | 283.466 | 79.6827 | 1.9395 | 5 | 1 |
CC1(C)SC[C@@H]1NC(=O)[C@H](N)C1=CCC=CC1 | 1,949,758,876 | MUCJJGGEDCISPV-WDEREUQCSA-N | 252.383 | 1.6 | 0 | 10 | CDAE | null | CC1(C)SC[C@@H]1NC(=O)[C@H](N)C1=CCC=CC1 | true | CC(CC1CCC1(C)C)C(C)C1CCCCC1 | O=C(CC1=CCC=CC1)NC1CSC1 | 252.383 | 72.9001 | 1.6003 | 3 | 2 |
CC[C@](C)(NC[C@@H](O)COc1cnsn1)C(F)(F)F | 1,970,904,689 | SEBHFWDDEHDMBD-APPZFPTMSA-N | 299.318 | 1.598 | 0 | 10 | CDAE | null | CC[C@](C)(NC[C@@H](O)COc1cnsn1)C(F)(F)F | true | CCC(C)(CCC(C)CCC1CCCC1)C(C)(C)C | c1cnsn1 | 299.318 | 64.1645 | 1.5984 | 6 | 2 |
COC(=O)[C@]1(N)CC[C@H](N2C[C@@H]3CCCC[C@H]3C2)C1 | 311,841,598 | HPLOGFZBSJHYPN-ABHRYQDASA-N | 266.385 | 1.531 | 0 | 10 | CDAE | null | COC(=O)[C@]1(N)CC[C@H](N2C[C@@H]3CCCC[C@H]3C2)C1 | true | CCC(C)C1(C)CCC(C2CC3CCCCC3C2)C1 | C1CCC2CN(C3CCCC3)CC2C1 | 266.385 | 73.5944 | 1.5314 | 4 | 1 |
O=C(NC[C@@H]1C[C@H](O)C12CCC2)C1CC(F)(F)C1 | 1,875,443,382 | MUKJLIOZHVMVMA-UWVGGRQHSA-N | 259.296 | 1.699 | 0 | 10 | CDAE | null | O=C(NC[C@@H]1C[C@H](O)C12CCC2)C1CC(F)(F)C1 | true | CC(CCC1CC(C)C12CCC2)C1CC(C)(C)C1 | O=C(NCC1CCC12CCC2)C1CCC1 | 259.296 | 61.0785 | 1.699 | 2 | 2 |
CC1(CNC(=O)[C@@H](N)CP(C)(C)=O)CC=CC1 | 2,299,090,763 | BTERYTKJISTLTP-JTQLQIEISA-N | 258.302 | 1.409 | 0 | 10 | CDAE | null | CC1(CNC(=O)[C@@H](N)CP(C)(C)=O)CC=CC1 | true | CC(CCC1(C)CCCC1)C(C)CC(C)(C)C | C1=CCCC1 | 258.302 | 71.7876 | 1.4089 | 3 | 2 |
CCc1cnc(CNC(=O)Cc2cnn3c2CCCC3)o1 | 632,515,957 | NHALMTWXZURSFD-UHFFFAOYSA-N | 288.351 | 1.629 | 0 | 10 | CDAE | null | CCc1cnc(CNC(=O)Cc2cnn3c2CCCC3)o1 | true | CCC1CCC(CCC(C)CC2CCC3CCCCC32)C1 | O=C(Cc1cnn2c1CCCC2)NCc1ncco1 | 288.351 | 76.5967 | 1.6287 | 5 | 1 |
CN(C)C(=O)c1ccc(N)c(N2[C@H]3CC[C@H]2CC(O)C3)c1 | 111,387,432 | DAHHVXJFPQVPBW-RYUDHWBXSA-N | 289.379 | 1.463 | 0 | 10 | CDAE | null | CN(C)C(=O)c1ccc(N)c(N2[C@H]3CC[C@H]2CC(O)C3)c1 | true | CC1CC2CCC(C1)C2C1CC(C(C)C(C)C)CCC1C | c1ccc(N2C3CCCC2CC3)cc1 | 289.379 | 83.4017 | 1.4627 | 4 | 2 |
CN(CC1(O)CCCCC1)C(=O)c1cc(N)cn1C | 2,129,436,283 | AAZAQFGRDLPHFV-UHFFFAOYSA-N | 265.357 | 1.375 | 0 | 10 | CDAE | null | CN(CC1(O)CCCCC1)C(=O)c1cc(N)cn1C | true | CC1CC(C)C(C(C)C(C)CC2(C)CCCCC2)C1 | O=C(NCC1CCCCC1)c1ccc[nH]1 | 265.357 | 74.8207 | 1.3745 | 4 | 2 |
CC(=O)c1cncc(C(=O)N2O[C@H]3C=C[C@H]2CC3)c1 | 899,188,310 | MCVALGNGWBMFOL-STQMWFEESA-N | 258.277 | 1.759 | 0 | 10 | CDAE | null | CC(=O)c1cncc(C(=O)N2O[C@H]3C=C[C@H]2CC3)c1 | true | CC(C)C1CCCC(C(C)C2CC3CCC2CC3)C1 | O=C(c1cccnc1)N1OC2C=CC1CC2 | 258.277 | 67.446 | 1.7588 | 4 | 0 |
CO[C@@H]1C[C@@H]2[C@H]1CCN2[C@@H]1CCC[C@@](N)(C(=O)O)[C@H]1C | 2,355,733,514 | AQYIJWWLNZXJQO-UZFDSVHDSA-N | 282.384 | 1.066 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2[C@H]1CCN2[C@@H]1CCC[C@@](N)(C(=O)O)[C@H]1C | true | CCC1CC2C1CCC2C1CCCC(C)(C(C)C)C1C | C1CCC(N2CCC3CCC32)CC1 | 282.384 | 75.3722 | 1.0663 | 4 | 2 |
COc1cnc([C@H](O)c2cnc(OC)c(Cl)c2)cn1 | 2,271,632,515 | JCLJOWMJTUJPEQ-LLVKDONJSA-N | 281.699 | 1.624 | 0 | 10 | CDAE | null | COc1cnc([C@H](O)c2cnc(OC)c(Cl)c2)cn1 | true | CCC1CCC(C(C)C2CCC(CC)C(C)C2)CC1 | c1cncc(Cc2cnccn2)c1 | 281.699 | 68.4448 | 1.6239 | 6 | 1 |
C[C@@H]1C[C@@H]2CN(Cc3cnc(C(=O)O)s3)C[C@H]21 | 2,025,866,328 | MLUCKZUTVUYRQF-MRTMQBJTSA-N | 252.339 | 1.929 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]2CN(Cc3cnc(C(=O)O)s3)C[C@H]21 | true | CC(C)C1CCC(CC2CC3CC(C)C3C2)C1 | c1ncc(CN2CC3CCC3C2)s1 | 252.339 | 65.1113 | 1.9291 | 4 | 1 |
COCc1nc2n(n1)CCC[C@H]2Nc1nc(C)ns1 | 95,415,153 | MUJUJUZVFHLDGU-MRVPVSSYSA-N | 280.357 | 1.531 | 0 | 10 | CDAE | null | COCc1nc2n(n1)CCC[C@H]2Nc1nc(C)ns1 | true | CCCC1CC2CCCC(CC3CCC(C)C3)C2C1 | c1nsc(NC2CCCn3ncnc32)n1 | 280.357 | 70.9787 | 1.53142 | 8 | 1 |
C1CCC(c2nc(CN[C@H]3COC4(COC4)C3)no2)C1 | 2,286,278,350 | OBPNIJDOGIZZTA-LLVKDONJSA-N | 279.34 | 1.375 | 0 | 10 | CDAE | null | C1CCC(c2nc(CN[C@H]3COC4(COC4)C3)no2)C1 | true | C1CCC(C2CCC(CCC3CCC4(CCC4)C3)C2)C1 | C1CCC(c2nc(CNC3COC4(COC4)C3)no2)C1 | 279.34 | 70.2537 | 1.3747 | 6 | 1 |
CN[C@@H](CN1C[C@@H]2C[C@H]1C[C@H]2OC)C1CCCC1 | 2,318,336,736 | YCDLCNGVBZJATG-ZQDZILKHSA-N | 252.402 | 1.874 | 0 | 10 | CDAE | null | CN[C@@H](CN1C[C@@H]2C[C@H]1C[C@H]2OC)C1CCCC1 | true | CCC(CC1CC2CC1CC2CC)C1CCCC1 | C1CCC(CCN2CC3CCC2C3)C1 | 252.402 | 73.6877 | 1.8738 | 3 | 1 |
CNC(=O)c1ccc(=NC2CCC(C)(OC)CC2)[nH]n1 | 1,965,583,017 | HFUMLTJOAIIQEO-UHFFFAOYSA-N | 278.356 | 1.018 | 0 | 10 | CDAE | null | CNC(=O)c1ccc(=NC2CCC(C)(OC)CC2)[nH]n1 | true | CCC(C)C1CCC(CC2CCC(C)(CC)CC2)CC1 | c1cn[nH]c(=NC2CCCCC2)c1 | 278.356 | 75.2109 | 1.0177 | 4 | 2 |
CN1[C@H]2CC[C@@H]1C[C@](N[C@]13CCC[C@H]1C3)(C(=O)O)C2 | 2,350,163,708 | AKJMEHTYXSLEFJ-QIRZIZBZSA-N | 264.369 | 1.599 | 0 | 10 | CDAE | null | CN1[C@@H]2CC[C@H]1C[C@@](N[C@]13CCC[C@H]1C3)(C(=O)O)C2 | false | CC1C2CCC1CC(CC13CCCC1C3)(C(C)C)C2 | C1CC2CC2(NC2CC3CCC(C2)N3)C1 | 264.369 | 71.9985 | 1.5986 | 3 | 2 |
CSCC[C@@H](OCCCN)C1=CCS(=O)(=O)CC1 | 2,262,720,697 | IKMJWFACROFXPB-GFCCVEGCSA-N | 293.454 | 1.218 | 0 | 10 | CDAE | null | CSCC[C@@H](OCCCN)C1=CCS(=O)(=O)CC1 | true | CCCCCC(CCCC)C1CCC(C)(C)CC1 | O=S1(=O)CC=CCC1 | 293.454 | 77.7642 | 1.2184 | 5 | 1 |
COCCC1(CNC[C@@H]2CC3(CCOCC3)O2)CC1 | 2,133,061,655 | UTVWSNLBZDGWJA-ZDUSSCGKSA-N | 269.385 | 1.731 | 0 | 10 | CDAE | null | COCCC1(CNC[C@@H]2CC3(CCOCC3)O2)CC1 | true | CCCCC1(CCCC2CC3(CCCCC3)C2)CC1 | C1CC2(CCO1)CC(CNCC1CC1)O2 | 269.385 | 73.3037 | 1.7308 | 4 | 1 |
COc1cccc([C@@H](NN)c2ccnn2C(F)F)n1 | 2,344,679,431 | UGQJWELKDDGHCQ-SNVBAGLBSA-N | 269.255 | 1.235 | 0 | 10 | CDAE | null | COc1cccc([C@@H](NN)c2ccnn2C(F)F)n1 | true | CCC1CCCC(C(CC)C2CCCC2C(C)C)C1 | c1ccc(Cc2ccn[nH]2)nc1 | 269.255 | 63.4351 | 1.2345 | 6 | 2 |
C[C@H](NC[C@@]1(CCO)CCOC1)[C@@H]1CCCCO1 | 623,906,279 | SZBOGNSZKJMMRU-MELADBBJSA-N | 257.374 | 1.323 | 0 | 10 | CDAE | null | C[C@H](NC[C@@]1(CCO)CCOC1)[C@@H]1CCCCO1 | true | CCCC1(CCC(C)C2CCCCC2)CCCC1 | C1CCC(CNCC2CCOC2)OC1 | 257.374 | 70.6275 | 1.3227 | 4 | 2 |
C[C@H]1CC2CC(CN(C)C[C@@H]3CO[C@H](CN)C3)(C2)O1 | 2,342,366,981 | CWPWWBYGEVICKP-JVSYGRNVSA-N | 268.401 | 1.24 | 0 | 10 | CDAE | null | C[C@H]1CC2CC(CN(C)C[C@@H]3CO[C@H](CN)C3)(C2)O1 | true | CCC1CCC(CC(C)CC23CC(C)CC(C2)C3)C1 | C1CC(CNCC23CC(CCO2)C3)CO1 | 268.401 | 75.0174 | 1.2396 | 4 | 1 |
Nc1cc2c(cc1N[C@]13COC[C@H]1C3(F)F)COC2 | 2,271,736,146 | ICQJQCPQXWWFGF-VXGBXAGGSA-N | 268.263 | 1.745 | 0 | 10 | CDAE | null | Nc1cc2c(cc1N[C@]13COC[C@H]1C3(F)F)COC2 | true | CC1CC2CCCC2CC1CC12CCCC1C2(C)C | c1cc2c(cc1NC13COCC1C3)COC2 | 268.263 | 64.9571 | 1.745 | 4 | 2 |
COc1ccnc([C@]2(OCCN)CCC[C@H](OC)C2)n1 | 2,293,117,475 | LRPQDPRQQGEESA-FZMZJTMJSA-N | 281.356 | 1.245 | 0 | 10 | CDAE | null | COc1ccnc([C@]2(OCCN)CCC[C@H](OC)C2)n1 | true | CCCCC1(C2CCCC(CC)C2)CCCC(CC)C1 | c1cnc(C2CCCCC2)nc1 | 281.356 | 74.5334 | 1.2448 | 6 | 1 |
O=S1(=O)CC(CCNC2C[C@@H]3CCC[C@H]3C2)C1 | 902,966,886 | LUIXRVMVLGUCKA-RYUDHWBXSA-N | 257.399 | 1.589 | 0 | 10 | CDAE | null | O=S1(=O)CC(CCNC2C[C@@H]3CCC[C@H]3C2)C1 | true | CC1(C)CC(CCCC2CC3CCCC3C2)C1 | O=S1(=O)CC(CCNC2CC3CCCC3C2)C1 | 257.399 | 68.6165 | 1.5894 | 3 | 1 |
C[C@H]1CC[C@@H](CC(=O)NCCNC(=O)c2ccsc2)O1 | 1,491,089,699 | ODEFCBSCTKJWTF-JQWIXIFHSA-N | 296.392 | 1.552 | 0 | 10 | CDAE | null | C[C@H]1CC[C@@H](CC(=O)NCCNC(=O)c2ccsc2)O1 | true | CC(CCCCC(C)C1CCCC1)CC1CCC(C)C1 | O=C(CC1CCCO1)NCCNC(=O)c1ccsc1 | 296.392 | 77.8479 | 1.5517 | 4 | 2 |
CN[C@H](c1ccc(Cl)cn1)c1nc(C)nn1C | 1,944,775,773 | DEFXCBPXRIRWFK-SNVBAGLBSA-N | 251.721 | 1.481 | 0 | 10 | CDAE | null | CN[C@H](c1ccc(Cl)cn1)c1nc(C)nn1C | true | CCC(C1CCC(C)CC1)C1CC(C)CC1C | c1ccc(Cc2ncn[nH]2)nc1 | 251.721 | 65.8897 | 1.48072 | 5 | 1 |
O[C@H](CN1CCN(C2CC2)CC1)CC(F)(F)F | 188,913,250 | ULQGJVCYZOEPOP-JTQLQIEISA-N | 252.28 | 1.08 | 0 | 10 | CDAE | null | O[C@H](CN1CCN(C2CC2)CC1)CC(F)(F)F | true | CC(CC1CCC(C2CC2)CC1)CC(C)(C)C | C1CN(C2CC2)CCN1 | 252.28 | 57.7138 | 1.0797 | 3 | 1 |
CCCN[C@](C)(CSc1nnc(C)s1)C(=O)OC | 45,592,714 | GAMZOBRMCNUVSO-LLVKDONJSA-N | 289.426 | 1.87 | 0 | 10 | CDAE | null | CCCN[C@](C)(CSc1nnc(C)s1)C(=O)OC | true | CCCCC(C)(CCC1CCC(C)C1)C(C)CC | c1nncs1 | 289.426 | 74.0847 | 1.86992 | 7 | 1 |
CN(CCCNC[C@H]1CCOC1)C(=O)CCC(C)(F)F | 1,268,803,582 | MIZXYQKSKJNTKM-GFCCVEGCSA-N | 292.37 | 1.896 | 0 | 10 | CDAE | null | CN(CCCNC[C@H]1CCOC1)C(=O)CCC(C)(F)F | true | CC(CCCCCC1CCCC1)C(C)CCC(C)(C)C | C1CCOC1 | 292.37 | 73.9047 | 1.8964 | 3 | 1 |
CO[C@@H](CNC(=O)N(C[C@@H](C)O)C(C)C)C1CC1 | 458,848,675 | HBPBBDUNFUPSGP-PWSUYJOCSA-N | 258.362 | 1.212 | 0 | 10 | CDAE | null | CO[C@@H](CNC(=O)N(C[C@@H](C)O)C(C)C)C1CC1 | true | CCC(CCC(C)C(CC(C)C)C(C)C)C1CC1 | C1CC1 | 258.362 | 70.4425 | 1.2122 | 3 | 2 |
Cn1c([C@H](O)[C@H]2[C@H]3CNCC[C@H]32)cnc1C(F)(F)F | 2,125,305,226 | SQMAMUZOMARFDJ-KDDQHCCQSA-N | 275.274 | 1.328 | 0 | 10 | CDAE | null | Cn1c([C@H](O)[C@@H]2[C@@H]3CCNC[C@@H]32)cnc1C(F)(F)F | false | CC(C1CCC(C(C)(C)C)C1C)C1C2CCCCC21 | c1ncc(CC2C3CCNCC32)[nH]1 | 275.274 | 61.1265 | 1.3278 | 4 | 2 |
CC1(C(=O)N2CCC3(CC2)CC(O)C3)CCNCC1 | 2,129,547,661 | MGNLOMRHFQPZAX-UHFFFAOYSA-N | 266.385 | 1.14 | 0 | 10 | CDAE | null | CC1(C(=O)N2CCC3(CC2)CC(O)C3)CCNCC1 | true | CC1CC2(CCC(C(C)C3(C)CCCCC3)CC2)C1 | O=C(C1CCNCC1)N1CCC2(CCC2)CC1 | 266.385 | 73.6985 | 1.1396 | 3 | 2 |
O=C(O)C[C@@H]1CCN(C(=O)N[C@@H]2C[C@@H]3C[C@H]2[C@@H]2C[C@@H]32)C1 | 2,355,313,136 | CYKKQVIQRYVFMO-LVTVNPDKSA-N | 278.352 | 1.537 | 0 | 10 | CDAE | null | O=C(O)C[C@@H]1CCN(C(=O)N[C@@H]2C[C@@H]3C[C@H]2[C@@H]2C[C@@H]32)C1 | true | CC(C)CC1CCC(C(C)CC2CC3CC2C2CC32)C1 | O=C(NC1CC2CC1C1CC21)N1CCCC1 | 278.352 | 72.0635 | 1.5371 | 2 | 2 |
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