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(C(=O)N1CCCCC[C@H]1CO)c1ccc(F)cc1 | 911,960,452 | WUQFYXXVFUUMBQ-ZDUSSCGKSA-N | 279.311 | 1.772 | 0 | 10 | CDAE | null | O=C(C(=O)N1CCCCC[C@H]1CO)c1ccc(F)cc1 | true | CCC1CCCCCC1C(C)C(C)C1CCC(C)CC1 | O=C(C(=O)N1CCCCCC1)c1ccccc1 | 279.311 | 71.7853 | 1.7719 | 3 | 1 |
COc1cc([C@H](C)NC(=O)[C@@H]2C=C[C@H](N)C2)sn1 | 2,028,880,325 | CDIPRYSBOKWRCX-YIZRAAEISA-N | 267.354 | 1.232 | 0 | 10 | CDAE | null | COc1cc([C@H](C)NC(=O)[C@@H]2C=C[C@H](N)C2)sn1 | true | CCC1CCC(C(C)CC(C)C2CCC(C)C2)C1 | O=C(NCc1ccns1)C1C=CCC1 | 267.354 | 70.4461 | 1.2323 | 5 | 2 |
Cc1nn(C)c(Cl)c1C=CC(=O)N1CC=C[C@H]1CO | 1,965,300,295 | VYJZNNWFAPHKQA-JTQLQIEISA-N | 281.743 | 1.154 | 0 | 10 | CDAE | null | Cc1nn(C)c(Cl)c1C=CC(=O)N1CC=C[C@H]1CO | true | CCC1CCCC1C(C)CCC1C(C)CC(C)C1C | O=C(C=Cc1cn[nH]c1)N1CC=CC1 | 281.743 | 73.7158 | 1.15442 | 4 | 1 |
CCC[C@H]1C[C@H]1COC(=O)c1c(CN)cnn1C | 2,079,994,789 | GMCQFWCRBFVVPW-UWVGGRQHSA-N | 251.33 | 1.472 | 0 | 10 | CDAE | null | CCC[C@H]1C[C@H]1COC(=O)c1c(CN)cnn1C | true | CCCC1CC1CCC(C)C1C(C)CCC1CC | O=C(OCC1CC1)c1ccn[nH]1 | 251.33 | 67.8869 | 1.4718 | 5 | 1 |
CS[C@H](C)CNC(=O)N(C)[C@H](CO)CC(C)C | 185,708,339 | FAKYMOXNDFISFZ-MNOVXSKESA-N | 262.419 | 1.786 | 0 | 10 | CDAE | null | CS[C@H](C)CNC(=O)N(C)[C@H](CO)CC(C)C | true | CCC(C)CCC(C)C(C)C(CC)CC(C)C | 262.419 | 74.4675 | 1.7863 | 3 | 2 | |
CC1(C)CC2(C1)CC(C(=O)O)(N1C[C@@H]3COC[C@H]31)C2 | 2,347,372,454 | WLKFQBGFBDJJNF-GHMZBOCLSA-N | 265.353 | 1.741 | 0 | 10 | CDAE | null | CC1(C)CC2(C1)CC(C(=O)O)(N1C[C@@H]3COC[C@H]31)C2 | true | CC(C)C1(C2CC3CCCC32)CC2(CC(C)(C)C2)C1 | C1CC2(C1)CC(N1CC3COCC31)C2 | 265.353 | 69.8518 | 1.7406 | 3 | 1 |
C[C@@H](CN)CC(=O)N(C)C[C@H]1CC12CCOCC2 | 2,077,518,206 | SULCYAUBTUIMFG-VXGBXAGGSA-N | 254.374 | 1.246 | 0 | 10 | CDAE | null | C[C@@H](CN)CC(=O)N(C)C[C@H]1CC12CCOCC2 | true | CCC(C)CC(C)C(C)CC1CC12CCCCC2 | C1CC2(CCO1)CC2 | 254.374 | 71.0654 | 1.2464 | 3 | 1 |
O=C(O)C[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H]2CF)CC1 | 2,071,412,736 | ULNLCUNVEAGOFH-GMTAPVOTSA-N | 257.305 | 1.695 | 0 | 10 | CDAE | null | O=C(O)C[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H]2CF)CC1 | true | CCC1CC1C(C)C1CCCC(CC(C)C)CC1 | O=C(C1CC1)N1CCCCCC1 | 257.305 | 63.7458 | 1.6954 | 2 | 1 |
CCn1nc(C)c(N)c1C(=O)NOCCC(C)C | 2,071,668,732 | APXLBBWTTOGDAL-UHFFFAOYSA-N | 254.334 | 1.501 | 0 | 10 | CDAE | null | CCn1nc(C)c(N)c1C(=O)NOCCC(C)C | true | CCC1CC(C)C(C)C1C(C)CCCCC(C)C | c1cn[nH]c1 | 254.334 | 69.9236 | 1.50112 | 5 | 2 |
CC[C@@H]1CNCCN1S(=O)(=O)c1ccsc1 | 714,340,829 | RMUBZKWWCJTXSM-SECBINFHSA-N | 260.384 | 1.121 | 0 | 10 | CDAE | null | CC[C@@H]1CNCCN1S(=O)(=O)c1ccsc1 | true | CCC1CCCCC1C(C)(C)C1CCCC1 | O=S(=O)(c1ccsc1)N1CCNCC1 | 260.384 | 65.1595 | 1.1206 | 4 | 1 |
CS(=O)(=O)CC[C@H](O)c1ccc2cccnc2n1 | 2,219,403,721 | BNSQOKWFSBHPFF-NSHDSACASA-N | 266.322 | 1.098 | 0 | 10 | CDAE | null | CS(=O)(=O)CC[C@H](O)c1ccc2cccnc2n1 | true | CC(CCC(C)(C)C)C1CCC2CCCCC2C1 | c1cnc2ncccc2c1 | 266.322 | 68.8256 | 1.0979 | 5 | 1 |
CC(C)(C)NCc1cncnc1N1CC(N2CCC2)C1 | 2,152,249,484 | YLYJVCKEISBTCL-UHFFFAOYSA-N | 275.4 | 1.259 | 0 | 10 | CDAE | null | CC(C)(C)NCc1cncnc1N1CC(N2CCC2)C1 | true | CC(C)(C)CCC1CCCCC1C1CC(C2CCC2)C1 | c1cc(N2CC(N3CCC3)C2)ncn1 | 275.4 | 80.8157 | 1.259 | 5 | 1 |
COC[C@]1(C)COCCN1C[C@@H]1C[C@@H]2CC[C@H]1O2 | 2,309,379,150 | GNZNXUPYLOBMNA-IGQOVBAYSA-N | 255.358 | 1.291 | 0 | 10 | CDAE | null | COC[C@]1(C)COCCN1C[C@@H]1C[C@@H]2CC[C@H]1O2 | true | CCCC1(C)CCCCC1CC1CC2CCC1C2 | C1CN(CC2CC3CCC2O3)CCO1 | 255.358 | 68.675 | 1.2912 | 4 | 0 |
CCCNCCC[C@H](C)NC(=O)c1cnn(C)c1Cl | 1,717,675,579 | SBFNMSRUVVDTTM-JTQLQIEISA-N | 286.807 | 1.972 | 0 | 10 | CDAE | null | CCCNCCC[C@H](C)NC(=O)c1cnn(C)c1Cl | true | CCCCCCCC(C)CC(C)C1CCC(C)C1C | c1cn[nH]c1 | 286.807 | 77.5409 | 1.9716 | 4 | 2 |
CCCOCC1CN(C(=O)[C@@]23CCC[C@H]2NCC3)C1 | 2,109,578,805 | FOGZWGAPSRNFMB-UKRRQHHQSA-N | 266.385 | 1.404 | 0 | 10 | CDAE | null | CCCOCC1CN(C(=O)[C@@]23CCC[C@H]2NCC3)C1 | true | CCCCCC1CC(C(C)C23CCCC2CCC3)C1 | O=C(N1CCC1)C12CCCC1NCC2 | 266.385 | 73.8717 | 1.4036 | 3 | 1 |
C[C@H]1C(=O)N(C)CN1C(=O)c1cc(Cl)nc(Cl)c1 | 843,730,390 | BHQXVXHCBZFSKW-LURJTMIESA-N | 288.134 | 1.649 | 0 | 10 | CDAE | null | C[C@H]1C(=O)N(C)CN1C(=O)c1cc(Cl)nc(Cl)c1 | true | CC1CC(C)CC(C(C)C2CC(C)C(C)C2C)C1 | O=C1CN(C(=O)c2ccncc2)CN1 | 288.134 | 67.5255 | 1.6486 | 3 | 0 |
CN(C[C@H]1CC2(CCC2)CN1)C[C@]1(F)CCOC1 | 2,222,371,406 | GLCPDCJIZOGNHQ-TZMCWYRMSA-N | 256.365 | 1.579 | 0 | 10 | CDAE | null | CN(C[C@H]1CC2(CCC2)CN1)C[C@]1(F)CCOC1 | true | CC(CC1CCC2(CCC2)C1)CC1(C)CCCC1 | C1CC2(C1)CNC(CNCC1CCOC1)C2 | 256.365 | 69.4637 | 1.579 | 3 | 1 |
C[C@H](CN1CCN([C@@H]2CCCOC2)CC1)P(C)(C)=O | 2,139,853,038 | WSVJWGQVRGSYJM-ZIAGYGMSSA-N | 288.372 | 1.794 | 0 | 10 | CDAE | null | C[C@H](CN1CCN([C@@H]2CCCOC2)CC1)P(C)(C)=O | true | CC(CC1CCC(C2CCCCC2)CC1)C(C)(C)C | C1COCC(N2CCNCC2)C1 | 288.372 | 80.7705 | 1.7942 | 4 | 0 |
CO[C@@H](C)c1noc(CN2CCC3(CC[C@@H]3O)CC2)n1 | 2,187,401,888 | VBYRDWFXWDEDAX-QWRGUYRKSA-N | 281.356 | 1.514 | 0 | 10 | CDAE | null | CO[C@@H](C)c1noc(CN2CCC3(CC[C@@H]3O)CC2)n1 | true | CCC(C)C1CCC(CC2CCC3(CC2)CCC3C)C1 | c1noc(CN2CCC3(CCC3)CC2)n1 | 281.356 | 71.9068 | 1.5139 | 6 | 1 |
CC(C)N1CCC[C@H](NCC2CC(n3ccnn3)C2)C1 | 2,184,105,964 | CJSXJSJWPRDHIB-SLTAFYQDSA-N | 277.416 | 1.692 | 0 | 10 | CDAE | null | CC(C)N1CCC[C@H](NCC2CC(n3ccnn3)C2)C1 | true | CC(C)C1CCCC(CCC2CC(C3CCCC3)C2)C1 | c1cn(C2CC(CNC3CCCNC3)C2)nn1 | 277.416 | 79.5167 | 1.6916 | 5 | 1 |
CCN[C@H](c1ccc(OC)nn1)[C@H](O)C1CC=CC1 | 2,117,979,360 | VQRDPKLBAZSPLC-ZIAGYGMSSA-N | 263.341 | 1.463 | 0 | 10 | CDAE | null | CCN[C@H](c1ccc(OC)nn1)[C@H](O)C1CC=CC1 | true | CCCC(C1CCC(CC)CC1)C(C)C1CCCC1 | C1=CCC(CCc2cccnn2)C1 | 263.341 | 72.8725 | 1.4629 | 5 | 2 |
Cc1ccc(S(=O)(=O)N[C@@H]2CCC[C@H]2CF)c(N)c1 | 2,273,252,800 | QSKPGKVYMGUNNB-CMPLNLGQSA-N | 286.372 | 1.994 | 0 | 10 | CDAE | null | Cc1ccc(S(=O)(=O)N[C@@H]2CCC[C@H]2CF)c(N)c1 | true | CCC1CCCC1CC(C)(C)C1CCC(C)CC1C | O=S(=O)(NC1CCCC1)c1ccccc1 | 286.372 | 73.0169 | 1.99372 | 3 | 2 |
CN(C[C@H]1CC(F)(F)[C@H]1CO)CC12CC(C)(CO1)C2 | 2,143,154,630 | HVURHVBQMKBPIO-IALDZJHCSA-N | 275.339 | 1.751 | 0 | 10 | CDAE | null | CN(C[C@H]1CC(F)(F)[C@H]1CO)CC12CC(C)(CO1)C2 | true | CCC1C(CC(C)CC23CCC(C)(C2)C3)CC1(C)C | C1CC(CNCC23CC(CO2)C3)C1 | 275.339 | 67.1508 | 1.751 | 3 | 1 |
CC(C)Cn1cnc([C@@]2(O)C[C@H]3CC[C@@H](N3)[C@@H]2C)n1 | 2,103,172,421 | NAXKAAKOFGXMSD-FMCLSXCISA-N | 264.373 | 1.282 | 0 | 10 | CDAE | null | CC(C)Cn1cnc([C@@]2(O)C[C@H]3CC[C@@H](N3)[C@@H]2C)n1 | true | CC(C)CC1CCC(C2(C)CC3CCC(C3)C2C)C1 | c1nc(C2CC3CCC(C2)N3)n[nH]1 | 264.373 | 72.4835 | 1.2821 | 5 | 2 |
COc1ccc(O)c(-n2ncc(CN(C)C)c2O)c1 | 2,070,575,906 | ZOKBNUSPXAPUIM-UHFFFAOYSA-N | 263.297 | 1.354 | 0 | 10 | CDAE | null | COc1ccc(O)c(-n2ncc(CN(C)C)c2O)c1 | true | CCC1CCC(C)C(C2CCC(CC(C)C)C2C)C1 | c1ccc(-n2cccn2)cc1 | 263.297 | 70.8366 | 1.3537 | 6 | 2 |
CNCc1cnc(N2CCC[C@H]3[C@H]2CCN3C)cc1C | 2,183,734,978 | HOJDGJDAKYHNCV-LSDHHAIUSA-N | 274.412 | 1.782 | 0 | 10 | CDAE | null | CNCc1cnc(N2CCC[C@H]3[C@H]2CCN3C)cc1C | true | CCCC1CCC(C2CCCC3C(C)CCC32)CC1C | c1ccc(N2CCCC3NCCC32)nc1 | 274.412 | 83.1407 | 1.78232 | 4 | 1 |
CCC(=O)N1C[C@H]2CC[C@H]1CN2[C@H](C)C(=O)NCC(C)C | 1,448,353,179 | NYOHHTWDBCAFJA-MCIONIFRSA-N | 295.427 | 1.232 | 0 | 10 | CDAE | null | CCC(=O)N1C[C@H]2CC[C@H]1CN2[C@H](C)C(=O)NCC(C)C | true | CCC(C)C1CC2CCC1CC2C(C)C(C)CCC(C)C | C1CC2CNC1CN2 | 295.427 | 82.8297 | 1.2323 | 3 | 1 |
c1coc([C@@H](CNCc2cn[nH]c2)N2CCCC2)c1 | 624,211,228 | STJOFWIYMUYBIY-CYBMUJFWSA-N | 260.341 | 1.929 | 0 | 10 | CDAE | null | c1coc([C@@H](CNCc2cn[nH]c2)N2CCCC2)c1 | true | C1CCC(CCCC(C2CCCC2)C2CCCC2)C1 | c1coc(C(CNCc2cn[nH]c2)N2CCCC2)c1 | 260.341 | 72.5504 | 1.9294 | 4 | 2 |
CCCN[C@H](CC1(F)CCC1)[C@H](C)S(=O)(=O)N(C)C | 2,140,558,627 | RHBFWHCQEGQTPP-NWDGAFQWSA-N | 294.436 | 1.917 | 0 | 10 | CDAE | null | CCCN[C@H](CC1(F)CCC1)[C@H](C)S(=O)(=O)N(C)C | true | CCCCC(CC1(C)CCC1)C(C)C(C)(C)C(C)C | C1CCC1 | 294.436 | 76.4575 | 1.9168 | 3 | 1 |
N[C@@H]1[C@@H](CN2[C@H]3CC[C@H]2[C@H](CO)C3)CCC1(F)F | 2,039,483,645 | WDYMOXXYOBVCIJ-WTPMCQDGSA-N | 260.328 | 1.204 | 0 | 10 | CDAE | null | N[C@@H]1[C@@H](CN2[C@H]3CC[C@H]2[C@H](CO)C3)CCC1(F)F | true | CCC1CC2CCC1C2CC1CCC(C)(C)C1C | C1CCC(CN2C3CCC2CC3)C1 | 260.328 | 64.3552 | 1.2042 | 3 | 2 |
Cc1scnc1C(=O)N1CCCN2C(=O)CC[C@@]21C | 1,851,158,882 | JCJJWNZEGARESY-ZDUSSCGKSA-N | 279.365 | 1.636 | 0 | 10 | CDAE | null | Cc1scnc1C(=O)N1CCCN2C(=O)CC[C@@]21C | true | CC1CCCC1C(C)C1CCCC2C(C)CCC21C | O=C1CCC2N1CCCN2C(=O)c1cscn1 | 279.365 | 71.8565 | 1.63602 | 4 | 0 |
N=c1cc(Cl)nc(O[C@@H]2CCCN[C@@H]2C(F)(F)F)[nH]1 | 2,344,143,560 | IRPPFXRWDYPMPK-XRGYYRRGSA-N | 296.68 | 1.604 | 0 | 10 | CDAE | null | N=c1cc(Cl)nc(O[C@@H]2CCCN[C@@H]2C(F)(F)F)[nH]1 | true | CC1CC(C)CC(CC2CCCCC2C(C)(C)C)C1 | N=c1ccnc(OC2CCCNC2)[nH]1 | 296.68 | 60.9481 | 1.60427 | 4 | 3 |
CCNCc1cccc(N2C[C@H]3[C@H](N(C)C)[C@H]3C2)n1 | 384,902,780 | OGRKAIWABZDJFQ-NHAGDIPZSA-N | 260.385 | 1.187 | 0 | 10 | CDAE | null | CCNCc1cccc(N2C[C@@H]3[C@H](C2)[C@H]3N(C)C)n1 | false | CCCCC1CCCC(C2CC3C(C2)C3C(C)C)C1 | c1ccc(N2CC3CC3C2)nc1 | 260.385 | 78.2857 | 1.1873 | 4 | 1 |
CN(CCOCc1ccccc1)C[C@H](CN)[C@H]1CCOC1 | 1,930,481,258 | TVURDZYQWQXCLI-IRXDYDNUSA-N | 292.423 | 1.746 | 0 | 10 | CDAE | null | CN(CCOCc1ccccc1)C[C@H](CN)[C@H]1CCOC1 | true | CCC(CC(C)CCCCC1CCCCC1)C1CCCC1 | c1ccc(COCCNCCC2CCOC2)cc1 | 292.423 | 85.0654 | 1.7464 | 4 | 1 |
CO[C@@H](C)[C@H](C)NC(=O)NC[C@H]1COc2ccccc2C1 | 786,113,895 | JBVRPDSRSSVZDP-AVGNSLFASA-N | 292.379 | 1.96 | 0 | 10 | CDAE | null | CO[C@@H](C)[C@H](C)NC(=O)NC[C@H]1COc2ccccc2C1 | true | CCC(C)C(C)CC(C)CCC1CCC2CCCCC2C1 | c1ccc2c(c1)CCCO2 | 292.379 | 81.5984 | 1.9603 | 3 | 2 |
COC1([C@@H](CN)N2CC[C@H]3CC[C@@H](C2)N3C)CCCC1 | 319,372,015 | YCCBRMQKHQZKHU-QLFBSQMISA-N | 281.444 | 1.441 | 0 | 10 | CDAE | null | COC1([C@@H](CN)N2CC[C@H]3CC[C@@H](C2)N3C)CCCC1 | true | CCC(C1CCC2CCC(C1)C2C)C1(CC)CCCC1 | C1CCC(CN2CCC3CCC(C2)N3)C1 | 281.444 | 81.8134 | 1.4414 | 4 | 1 |
COC(=O)N[C@H]1CCN([S@](=N)(=O)c2ccccc2)C1 | 1,879,720,483 | FZSKUTCGTWYNCF-OVWNDWIMSA-N | 283.353 | 1.438 | 0 | 10 | CDAE | null | COC(=O)N[C@H]1CCN([S@](=N)(=O)c2ccccc2)C1 | true | CCC(C)CC1CCC(C(C)(C)C2CCCCC2)C1 | N=S(=O)(c1ccccc1)N1CCCC1 | 283.353 | 71.0888 | 1.43757 | 4 | 2 |
CN1CC[C@H]2[C@H](CCN2C[C@@]23C[C@H]4CC[C@H](N4)[C@@H]2C3)C1 | 2,355,182,741 | ZHTAOJYZURBAIS-XDKXFUCDSA-N | 275.44 | 1.543 | 0 | 10 | CDAE | null | CN1CC[C@H]2[C@H](CCN2C[C@@]23C[C@H]4CC[C@H](N4)[C@@H]2C3)C1 | true | CC1CCC2C(CCC2CC23CC4CCC(C4)C2C3)C1 | C1CC2C(CCN2CC23CC4CCC(N4)C2C3)CN1 | 275.44 | 80.6847 | 1.543 | 3 | 1 |
CN1CCCC12CN(C[C@@H](C(N)=S)c1ccccc1)C2 | 2,186,543,722 | AERICXFKGKKVIU-CQSZACIVSA-N | 289.448 | 1.836 | 0 | 10 | CDAE | null | CN1CCCC12CN(C[C@@H](C(N)=S)c1ccccc1)C2 | true | CC(C)C(CC1CC2(CCCC2C)C1)C1CCCCC1 | c1ccc(CCN2CC3(CCCN3)C2)cc1 | 289.448 | 87.0034 | 1.8363 | 3 | 1 |
COC(=O)c1cccc(N[C@@H]2C[C@@H]3OCCC[C@@H]32)n1 | 1,972,245,714 | FPRJAXHWWGTCSM-JLLWLGSASA-N | 262.309 | 1.848 | 0 | 10 | CDAE | null | COC(=O)c1cccc(N[C@@H]2C[C@@H]3OCCC[C@@H]32)n1 | true | CCC(C)C1CCCC(CC2CC3CCCCC32)C1 | c1ccc(NC2CC3OCCCC23)nc1 | 262.309 | 70.0682 | 1.8476 | 5 | 1 |
CCCN(CC(C)C)c1nc(=N)[nH]cc1[N+](=O)[O-] | 385,769,070 | VLXVJAARIOYBIR-UHFFFAOYSA-N | 253.306 | 1.67 | 0 | 10 | CDAE | null | CCCN(CC(C)C)c1nc(=N)[nH]cc1[N+](=O)[O-] | true | CCCC(CC(C)C)C1CC(C)CCC1C(C)C | N=c1nccc[nH]1 | 253.306 | 68.4388 | 1.66977 | 5 | 2 |
CCS(=O)(=O)CCC[C@@H](CCC1CC1)OCC(=O)O | 2,275,413,857 | LMUDFOTUQIDFOS-LBPRGKRZSA-N | 292.397 | 1.861 | 0 | 10 | CDAE | null | CCS(=O)(=O)CCC[C@@H](CCC1CC1)OCC(=O)O | true | CCC(C)(C)CCCC(CCC(C)C)CCC1CC1 | C1CC1 | 292.397 | 72.8956 | 1.8613 | 4 | 1 |
CN[C@H](c1ncccn1)[C@@](C)(O)c1ccns1 | 1,996,298,350 | BXLZKQJHQPVEES-KOLCDFICSA-N | 250.327 | 1.101 | 0 | 10 | CDAE | null | CN[C@H](c1ncccn1)[C@@](C)(O)c1ccns1 | true | CCC(C1CCCCC1)C(C)(C)C1CCCC1 | c1cnc(CCc2ccns2)nc1 | 250.327 | 65.5175 | 1.1013 | 6 | 2 |
COc1ccc(NC(=O)c2cnn(C3CC3)c2N)cn1 | 905,070,344 | LNYAMLHPDNABOG-UHFFFAOYSA-N | 273.296 | 1.456 | 0 | 10 | CDAE | null | COc1ccc(NC(=O)c2cnn(C3CC3)c2N)cn1 | true | CCC1CCC(CC(C)C2CCC(C3CC3)C2C)CC1 | O=C(Nc1cccnc1)c1cnn(C2CC2)c1 | 273.296 | 73.6526 | 1.4561 | 6 | 2 |
Cc1ccc(C(=O)NC[C@@H](O)C2CCC2)c(Cl)n1 | 688,755,985 | UVOLRLVJXABOTG-LLVKDONJSA-N | 268.744 | 1.934 | 0 | 10 | CDAE | null | Cc1ccc(C(=O)NC[C@@H](O)C2CCC2)c(Cl)n1 | true | CC1CCC(C(C)CCC(C)C2CCC2)C(C)C1 | O=C(NCCC1CCC1)c1cccnc1 | 268.744 | 69.665 | 1.93422 | 3 | 2 |
CC[C@H]1C[C@@H]1CO[C@]1(C(=O)O)CCCS(=O)(=O)C1 | 2,079,948,756 | PCWIJFOXDOYPAQ-HOSYDEDBSA-N | 276.354 | 1.081 | 0 | 10 | CDAE | null | CC[C@H]1C[C@@H]1CO[C@]1(C(=O)O)CCCS(=O)(=O)C1 | true | CCC1CC1CCC1(C(C)C)CCCC(C)(C)C1 | O=S1(=O)CCCC(OCC2CC2)C1 | 276.354 | 66.0946 | 1.0811 | 4 | 1 |
COC(=O)[C@H]1CC[C@H](NC(=O)COCC(C)C)CC1 | 2,142,290,107 | YCXMOQUBBBNQJD-HAQNSBGRSA-N | 271.357 | 1.507 | 0 | 10 | CDAE | null | COC(=O)[C@H]1CC[C@H](NC(=O)COCC(C)C)CC1 | true | CCC(C)C1CCC(CC(C)CCCC(C)C)CC1 | C1CCCCC1 | 271.357 | 71.5617 | 1.507 | 4 | 1 |
O=S(=O)(CC1CCOCC1)NC[C@H]1CCCC12CC2 | 625,670,321 | LZIJSMUVWSGOPP-CYBMUJFWSA-N | 287.425 | 1.913 | 0 | 10 | CDAE | null | O=S(=O)(CC1CCOCC1)NC[C@H]1CCCC12CC2 | true | CC(C)(CCC1CCCC12CC2)CC1CCCCC1 | O=S(=O)(CC1CCOCC1)NCC1CCCC12CC2 | 287.425 | 74.3405 | 1.9127 | 3 | 1 |
CC(F)(F)C1CN(C(=O)[C@H](N)[C@@H]2CC=CCC2)C1 | 2,075,312,586 | SZWYYGNTYRSCFC-MWLCHTKSSA-N | 258.312 | 1.784 | 0 | 10 | CDAE | null | CC(F)(F)C1CN(C(=O)[C@H](N)[C@@H]2CC=CCC2)C1 | true | CC(C1CCCCC1)C(C)C1CC(C(C)(C)C)C1 | O=C(CC1CC=CCC1)N1CCC1 | 258.312 | 65.1474 | 1.7836 | 2 | 1 |
CC[C@H](C)N(CCOC)C(=O)[C@H](N)Cc1nccs1 | 2,115,668,643 | FGXFBMADOWIVLI-WDEREUQCSA-N | 285.413 | 1.286 | 0 | 10 | CDAE | null | CC[C@H](C)N(CCOC)C(=O)[C@H](N)Cc1nccs1 | true | CCCCC(C(C)CC)C(C)C(C)CC1CCCC1 | c1cscn1 | 285.413 | 77.1354 | 1.2864 | 5 | 1 |
C[C@@H]1COCC[C@@H]1N(C)C[C@H]1[C@H]2CCC[C@H]2[C@H]1N | 2,053,211,234 | HQKFAZDJMOYDIX-BYGOPZEFSA-N | 252.402 | 1.717 | 0 | 10 | CDAE | null | C[C@@H]1COCC[C@@H]1N(C)C[C@@H]1[C@H](N)[C@@H]2CCC[C@H]12 | false | CC1CCCCC1C(C)CC1C(C)C2CCCC21 | C1CC2CC(CNC3CCOCC3)C2C1 | 252.402 | 73.3144 | 1.7166 | 3 | 1 |
CCN([C@@H]1CCCOC1)[C@@]1(CN)CCN(C)C[C@@H]1C | 402,745,168 | YTMSXJNPMXGJLN-RRFJBIMHSA-N | 269.433 | 1.156 | 0 | 10 | CDAE | null | CCN([C@@H]1CCCOC1)[C@@]1(CN)CCN(C)C[C@@H]1C | true | CCC(C1CCCCC1)C1(CC)CCC(C)CC1C | C1COCC(NC2CCNCC2)C1 | 269.433 | 79.2844 | 1.1564 | 4 | 1 |
O=C(C[C@@H]1C2C[C@@H]3C1[C@@H]3C2)[C@@]1(O)C[C@@H]2CNC[C@@H]2C1 | 2,134,669,916 | LZYGXVDIBYSPOV-ZYPKBNCSSA-N | 261.365 | 1.208 | 0 | 10 | CDAE | null | O=C(C[C@@H]1C2C[C@@H]3C1[C@@H]3C2)[C@]1(O)C[C@H]2CNC[C@H]2C1 | false | CC(CC1C2CC3C(C2)C13)C1(C)CC2CCCC2C1 | O=C(CC1C2CC3C(C2)C13)C1CC2CNCC2C1 | 261.365 | 70.3415 | 1.2081 | 3 | 2 |
C[C@@H]1CCCN(C(=O)c2ccc(CO)o2)[C@@H]1CCN | 2,340,054,396 | MIVDANFHKGTEMS-ZYHUDNBSSA-N | 266.341 | 1.361 | 0 | 10 | CDAE | null | C[C@@H]1CCCN(C(=O)c2ccc(CO)o2)[C@@H]1CCN | true | CCCC1C(C)CCCC1C(C)C1CCC(CC)C1 | O=C(c1ccco1)N1CCCCC1 | 266.341 | 71.5247 | 1.3614 | 4 | 2 |
O=C(/C=C\c1ccncn1)NCc1nccnc1Cl | 819,738,901 | RLTIJFKCKVYYQG-UPHRSURJSA-N | 275.699 | 1.25 | 0 | 10 | CDAE | null | O=C(/C=C\c1ccncn1)NCc1nccnc1Cl | true | CC(CCC1CCCCC1C)CCC1CCCCC1 | O=C(C=Cc1ccncn1)NCc1cnccn1 | 275.699 | 69.9547 | 1.2496 | 5 | 1 |
O=C(CC[C@H]1CCN1)Nc1ccc(C(=O)O)c(F)c1 | 2,109,413,311 | UIFMUHYFJFLRGS-QMMMGPOBSA-N | 266.272 | 1.605 | 0 | 10 | CDAE | null | O=C(CC[C@H]1CCN1)Nc1ccc(C(=O)O)c(F)c1 | true | CC(CCC1CCC1)CC1CCC(C(C)C)C(C)C1 | O=C(CCC1CCN1)Nc1ccccc1 | 266.272 | 67.6307 | 1.6045 | 3 | 3 |
COC[C@@H]1CC[C@H](N)[C@H](CN2CCN3CCC[C@@H]3C2)C1 | 1,918,782,073 | NCRKLXDTAITMMT-QXSJWSMHSA-N | 281.444 | 1.156 | 0 | 10 | CDAE | null | COC[C@@H]1CC[C@H](N)[C@H](CN2CCN3CCC[C@@H]3C2)C1 | true | CCCC1CCC(C)C(CC2CCC3CCCC3C2)C1 | C1CCC(CN2CCN3CCCC3C2)CC1 | 281.444 | 81.7174 | 1.1564 | 4 | 1 |
C[C@H]1C(S(=O)(=O)N2CCC[C@@H](c3n[nH]cc3N)C2)[C@@H]1C | 2,185,504,308 | WZRIBHXRENDDQQ-OPRDCNLKSA-N | 298.412 | 1.156 | 0 | 10 | CDAE | null | C[C@H]1C(S(=O)(=O)N2CCC[C@@H](c3n[nH]cc3N)C2)[C@@H]1C | true | CC1CCCC1C1CCCC(C(C)(C)C2C(C)C2C)C1 | O=S(=O)(C1CC1)N1CCCC(c2cc[nH]n2)C1 | 298.412 | 77.5839 | 1.1555 | 4 | 2 |
O=S(=O)(NCC1C[C@H]2CC[C@@H]2C1)c1cccc(CO)c1 | 2,189,001,410 | RWAPRSCATBEJDD-ZIAGYGMSSA-N | 295.404 | 1.893 | 0 | 10 | CDAE | null | O=S(=O)(NCC1C[C@H]2CC[C@@H]2C1)c1cccc(CO)c1 | true | CCC1CCCC(C(C)(C)CCC2CC3CCC3C2)C1 | O=S(=O)(NCC1CC2CCC2C1)c1ccccc1 | 295.404 | 76.4913 | 1.8934 | 3 | 2 |
C[C@@H]1C[C@@H](CC(=O)N2CCC[C@@H](CC(=O)O)C2)CN1 | 2,270,179,920 | MEDVFIYFXHEQRT-WOPDTQHZSA-N | 268.357 | 1.088 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](CC(=O)N2CCC[C@@H](CC(=O)O)C2)CN1 | true | CC(C)CC1CCCC(C(C)CC2CCC(C)C2)C1 | O=C(CC1CCNC1)N1CCCCC1 | 268.357 | 71.7455 | 1.0878 | 3 | 2 |
C[C@@H]1CNC[C@@]1(C)C(=O)NCC[C@H]1CCC1(F)F | 2,313,757,002 | NZDJNIGPLLYAHI-CKYFFXLPSA-N | 260.328 | 1.784 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@@]1(C)C(=O)NCC[C@H]1CCC1(F)F | true | CC(CCCC1CCC1(C)C)C1(C)CCCC1C | O=C(NCCC1CCC1)C1CCNC1 | 260.328 | 65.4384 | 1.7836 | 2 | 2 |
CCN[C@@H](COC[C@H](CC)N(C)C)c1cn(CC)nn1 | 2,177,823,231 | WLAJVAIVFZCDIN-JSGCOSHPSA-N | 283.42 | 1.305 | 0 | 10 | CDAE | null | CCN[C@@H](COC[C@H](CC)N(C)C)c1cn(CC)nn1 | true | CCCC(CCCC(CC)C(C)C)C1CCC(CC)C1 | c1c[nH]nn1 | 283.42 | 80.6987 | 1.3054 | 6 | 1 |
CCN[C@@H](CN1C(=O)COC[C@@H]1C)C1(C)CCC1 | 2,083,377,741 | PHZZIIAEIWHPFV-RYUDHWBXSA-N | 254.374 | 1.402 | 0 | 10 | CDAE | null | CCN[C@@H](CN1C(=O)COC[C@@H]1C)C1(C)CCC1 | true | CCCC(CC1C(C)CCCC1C)C1(C)CCC1 | O=C1COCCN1CCC1CCC1 | 254.374 | 71.4167 | 1.402 | 3 | 1 |
C[C@H]1C[C@@](SCCCN(C)C)(C(=O)O)CCO1 | 2,306,981,008 | MTRABCVTXMERRH-CMPLNLGQSA-N | 261.387 | 1.694 | 0 | 10 | CDAE | null | C[C@H]1C[C@@](SCCCN(C)C)(C(=O)O)CCO1 | true | CC(C)CCCCC1(C(C)C)CCCC(C)C1 | C1CCOCC1 | 261.387 | 70.6438 | 1.6936 | 4 | 1 |
CC(C)(N)c1cc(C(=O)NCCc2ccc(F)cc2)on1 | 662,438,053 | WQSAHBVJNIOBSA-UHFFFAOYSA-N | 291.326 | 1.98 | 0 | 10 | CDAE | null | CC(C)(N)c1cc(C(=O)NCCc2ccc(F)cc2)on1 | true | CC1CCC(CCCC(C)C2CCC(C(C)(C)C)C2)CC1 | O=C(NCCc1ccccc1)c1ccno1 | 291.326 | 76.1536 | 1.98 | 4 | 2 |
CCN[C@H](CN(C)C[C@H]1C[C@@H]1CC)c1ncnn1C | 2,135,300,169 | IEFNDVZGNKKDBT-YNEHKIRRSA-N | 265.405 | 1.444 | 0 | 10 | CDAE | null | CCN[C@H](CN(C)C[C@H]1C[C@@H]1CC)c1ncnn1C | true | CCCC(CC(C)CC1CC1CC)C1CCCC1C | c1n[nH]c(CCNCC2CC2)n1 | 265.405 | 76.8057 | 1.4436 | 5 | 1 |
CN(C)CC(C)(C)COCCC[C@@](C)(N)C(=O)O | 2,077,830,578 | ISMBZYKKORLUPR-CYBMUJFWSA-N | 260.378 | 1.173 | 0 | 10 | CDAE | null | CN(C)CC(C)(C)COCCC[C@@](C)(N)C(=O)O | true | CC(C)CC(C)(C)CCCCCC(C)(C)C(C)C | 260.378 | 72.6162 | 1.173 | 4 | 2 | |
CN1CCC[C@H](CN(C[C@@H]2CCCNC2)C2CC2)C1=O | 2,154,197,589 | KQSSCTWQBPNUOX-ZIAGYGMSSA-N | 279.428 | 1.319 | 0 | 10 | CDAE | null | CN1CCC[C@H](CN(C[C@@H]2CCCNC2)C2CC2)C1=O | true | CC1CCCC(CC(CC2CCCCC2)C2CC2)C1C | O=C1NCCCC1CN(CC1CCCNC1)C1CC1 | 279.428 | 80.5497 | 1.3188 | 3 | 1 |
N[C@H](c1ncnc2cccnc12)C12CCCN1CCC2 | 2,287,527,185 | AJQPDNWSGHKXTE-CQSZACIVSA-N | 269.352 | 1.653 | 0 | 10 | CDAE | null | N[C@H](c1ncnc2cccnc12)C12CCCN1CCC2 | true | CC(C1CCCC2CCCCC21)C12CCCC1CCC2 | c1cnc2c(CC34CCCN3CCC4)ncnc2c1 | 269.352 | 77.0334 | 1.653 | 5 | 1 |
CO[C@H]1CN(c2cc(Br)cnn2)C[C@@H]1OC | 1,976,016,349 | GHFSQVHTKALQCP-IUCAKERBSA-N | 288.145 | 1.089 | 0 | 10 | CDAE | null | CO[C@H]1CN(c2cc(Br)cnn2)C[C@@H]1OC | true | CCC1CC(C2CCCC(C)C2)CC1CC | c1cnnc(N2CCCC2)c1 | 288.145 | 63.539 | 1.0891 | 5 | 0 |
CCCS(=O)(=O)c1c(N)nsc1NC[C@H](C)OC | 233,257,090 | ZVFZEQIDHVEPQX-ZETCQYMHSA-N | 293.414 | 1.356 | 0 | 10 | CDAE | null | CCCS(=O)(=O)c1c(N)nsc1NC[C@H](C)OC | true | CCCC(C)(C)C1C(C)CCC1CCC(C)CC | c1cnsc1 | 293.414 | 73.8309 | 1.3558 | 7 | 2 |
CCNCCOCc1cc(-c2cnnn2C2CC2)no1 | 2,187,244,200 | MNEJKPKITJFBKA-UHFFFAOYSA-N | 277.328 | 1.394 | 0 | 10 | CDAE | null | CCNCCOCc1cc(-c2cnnn2C2CC2)no1 | true | CCCCCCCC1CCC(C2CCCC2C2CC2)C1 | c1cc(-c2cnnn2C2CC2)no1 | 277.328 | 71.9897 | 1.3941 | 7 | 1 |
C[C@]1(O)CC[C@@H](NC(=O)CC[C@H](N)c2ccccc2)C1 | 2,186,841,552 | IGEIXRMIDWTKCW-YCPHGPKFSA-N | 276.38 | 1.886 | 0 | 10 | CDAE | null | C[C@]1(O)CC[C@@H](NC(=O)CC[C@H](N)c2ccccc2)C1 | true | CC(CCC(C)C1CCCCC1)CC1CCC(C)(C)C1 | O=C(CCCc1ccccc1)NC1CCCC1 | 276.38 | 79.0099 | 1.8863 | 3 | 3 |
Cc1cc(F)ccc1S(=O)(=O)N(C)C[C@@H]1[C@@H]2CCO[C@H]21 | 2,282,959,806 | IHAAFTJVHUDGGB-OUCADQQQSA-N | 299.367 | 1.79 | 0 | 10 | CDAE | null | Cc1cc(F)ccc1S(=O)(=O)N(C)C[C@@H]1[C@@H]2CCO[C@@H]12 | false | CC1CCC(C(C)(C)C(C)CC2C3CCCC32)C(C)C1 | O=S(=O)(NCC1C2CCOC21)c1ccccc1 | 299.367 | 72.2898 | 1.78952 | 3 | 0 |
Nc1cccc2c(N[C@@]34CC[C@H]3CNC4)ccnc12 | 1,876,198,725 | YGMDJQSKUUEDCC-ZUZCIYMTSA-N | 254.337 | 1.981 | 0 | 10 | CDAE | null | Nc1cccc2c(N[C@@]34CC[C@H]3CNC4)ccnc12 | true | CC1CCCC2C(CC34CCCC3CC4)CCCC12 | c1ccc2c(NC34CCC3CNC4)ccnc2c1 | 254.337 | 78.1028 | 1.9809 | 4 | 3 |
COCCN(Cc1cnccc1OC)[C@H]1CCCOC1 | 2,197,178,231 | FRHSIEMMGYXDRF-AWEZNQCLSA-N | 280.368 | 1.718 | 0 | 10 | CDAE | null | COCCN(Cc1cnccc1OC)[C@H]1CCCOC1 | true | CCCCC(CC1CCCCC1CC)C1CCCCC1 | c1cncc(CNC2CCCOC2)c1 | 280.368 | 76.916 | 1.7176 | 5 | 0 |
C[C@](C[C@@H]1CCCN1)(NC[C@@H](F)C(F)(F)F)C(=O)O | 2,351,434,671 | AIWSHOWPARJETG-QXFUBDJGSA-N | 286.269 | 1.462 | 0 | 10 | CDAE | null | C[C@](C[C@@H]1CCCN1)(NC[C@@H](F)C(F)(F)F)C(=O)O | true | CC(CCC(C)(CC1CCCC1)C(C)C)C(C)(C)C | C1CCNC1 | 286.269 | 60.6362 | 1.4618 | 3 | 3 |
COC[C@@H](O)CN1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1 | 687,236,005 | RDCZADCPDSSPHM-BBWFWOEESA-N | 290.407 | 1.343 | 0 | 10 | CDAE | null | COC[C@@H](O)CN1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1 | false | CCCC(C)CC1CC2CCC(C1)C2CC1CCCCC1 | c1ccc(CN2C3CCC2CNC3)cc1 | 290.407 | 83.1178 | 1.3425 | 4 | 1 |
CC(C)COCCNC(=O)c1ccc(OCCN)cc1 | 2,183,462,577 | PUEHWMOJZBZAKB-UHFFFAOYSA-N | 280.368 | 1.427 | 0 | 10 | CDAE | null | CC(C)COCCNC(=O)c1ccc(OCCN)cc1 | true | CCCCC1CCC(C(C)CCCCCC(C)C)CC1 | c1ccccc1 | 280.368 | 78.9816 | 1.4265 | 4 | 2 |
NCCN1CCC(N2CCO[C@@H](C3CCCC3)C2)CC1 | 2,171,674,109 | DLQQDINZQPMDTB-MRXNPFEDSA-N | 281.444 | 1.301 | 0 | 10 | CDAE | null | NCCN1CCC(N2CCO[C@@H](C3CCCC3)C2)CC1 | true | CCCC1CCC(C2CCCC(C3CCCC3)C2)CC1 | C1CCC(C2CN(C3CCNCC3)CCO2)C1 | 281.444 | 81.7874 | 1.3005 | 4 | 1 |
O=C([C@H]1CNCCC12CCC2)N1CC[C@H]2C[C@H]1CO2 | 2,096,764,570 | YSAPTPWUSYFPOH-RWMBFGLXSA-N | 264.369 | 1.156 | 0 | 10 | CDAE | null | O=C([C@H]1CNCCC12CCC2)N1CC[C@H]2C[C@H]1CO2 | true | CC(C1CCC2CCC1C2)C1CCCCC12CCC2 | O=C(C1CNCCC12CCC2)N1CCC2CC1CO2 | 264.369 | 71.7357 | 1.156 | 3 | 1 |
O=C(N[C@@H]1CC2C[C@H]3CC1C[C@@H](C2)C3)N1CC[C@H](O)C1 | 2,197,529,915 | RGBXHLMXTJLDBX-AQCRWYFXSA-N | 278.396 | 1.977 | 0 | 10 | CDAE | null | O=C(N[C@@H]1CC2C[C@@H]3CC1C[C@H](C2)C3)N1CC[C@H](O)C1 | false | CC1CCC(C(C)CC2CC3CC4CC(C3)CC2C4)C1 | O=C(NC1CC2CC3CC(C2)CC1C3)N1CCCC1 | 278.396 | 76.1785 | 1.9774 | 2 | 2 |
C[C@H]1CN(C(=O)N2CC[C@H](C(=O)O)O2)CC(C)(C)C1 | 2,114,447,339 | SXOIKWRFDGYYFG-NXEZZACHSA-N | 270.329 | 1.565 | 0 | 10 | CDAE | null | C[C@H]1CN(C(=O)N2CC[C@H](C(=O)O)O2)CC(C)(C)C1 | true | CC1CC(C(C)C2CCC(C(C)C)C2)CC(C)(C)C1 | O=C(N1CCCCC1)N1CCCO1 | 270.329 | 68.3628 | 1.5649 | 3 | 1 |
CNC(=O)c1ccnn1[C@H](C)c1c(F)cccc1OC | 2,069,904,456 | GDMKDEXMTHWLFN-SECBINFHSA-N | 277.299 | 2 | 0 | 10 | CDAE | null | CNC(=O)c1ccnn1[C@H](C)c1c(F)cccc1OC | true | CCC(C)C1CCCC1C(C)C1C(C)CCCC1CC | c1ccc(Cn2cccn2)cc1 | 277.299 | 72.3822 | 1.9997 | 4 | 1 |
CC(C)(F)C1CCN([C@H]2CN(C3CC3)C[C@@H]2O)CC1 | 2,122,384,646 | HDBSJYDQGRPBJH-KBPBESRZSA-N | 270.392 | 1.654 | 0 | 10 | CDAE | null | CC(C)(F)C1CCN([C@H]2CN(C3CC3)C[C@@H]2O)CC1 | true | CC1CC(C2CC2)CC1C1CCC(C(C)(C)C)CC1 | C1CCN(C2CCN(C3CC3)C2)CC1 | 270.392 | 73.8738 | 1.654 | 3 | 1 |
CC[C@H](CCO)NC(=O)c1cccc(OCCF)c1 | 1,886,772,693 | HITSXKPSKHXUPG-GFCCVEGCSA-N | 269.316 | 1.926 | 0 | 10 | CDAE | null | CC[C@H](CCO)NC(=O)c1cccc(OCCF)c1 | true | CCCCC1CCCC(C(C)CC(CC)CCC)C1 | c1ccccc1 | 269.316 | 71.16 | 1.9257 | 3 | 2 |
CC(C)NCCCCCN1CCO[C@H](CN(C)C)C1 | 2,113,986,018 | RACQGRAODCCQTO-OAHLLOKOSA-N | 271.449 | 1.417 | 0 | 10 | CDAE | null | CC(C)NCCCCCN1CCO[C@H](CN(C)C)C1 | true | CC(C)CCCCCCC1CCCC(CC(C)C)C1 | C1COCCN1 | 271.449 | 81.7237 | 1.4171 | 4 | 1 |
CC[C@](N)(CCCN(C)C[C@@H]1CCCCN1C)C(=O)O | 2,186,165,663 | DETOQRCIOULDLK-ZFWWWQNUSA-N | 285.432 | 1.375 | 0 | 10 | CDAE | null | CC[C@](N)(CCCN(C)C[C@@H]1CCCCN1C)C(=O)O | true | CCC(C)(CCCC(C)CC1CCCCC1C)C(C)C | C1CCNCC1 | 285.432 | 81.8452 | 1.3748 | 4 | 2 |
CO[C@H](C)[C@H](N)CC(=O)N[C@@H]1CCCc2scnc21 | 2,229,750,252 | FCPOIPYCAZWYMZ-OPRDCNLKSA-N | 283.397 | 1.389 | 0 | 10 | CDAE | null | CO[C@H](C)[C@H](N)CC(=O)N[C@@H]1CCCc2scnc21 | true | CCC(C)C(C)CC(C)CC1CCCC2CCCC21 | c1nc2c(s1)CCCC2 | 283.397 | 74.9991 | 1.389 | 5 | 2 |
CC(C)NC(=O)C1CN(C[C@]23C[C@H](CO2)C3(C)C)C1 | 2,334,762,549 | CYPJAHZYUKKMHT-DOMZBBRYSA-N | 266.385 | 1.258 | 0 | 10 | CDAE | null | CC(C)NC(=O)C1CN(C[C@]23C[C@H](CO2)C3(C)C)C1 | true | CC(C)CC(C)C1CC(CC23CCC(C2)C3(C)C)C1 | C1CN(CC23CC(CO2)C3)C1 | 266.385 | 73.7797 | 1.2579 | 3 | 1 |
CC[C@H]1CN(C(=O)CC(C)=C(C)C)CC[C@H]1NCCO | 1,670,587,659 | JHWZYUFSNRSFKN-LSDHHAIUSA-N | 282.428 | 1.942 | 0 | 10 | CDAE | null | CC[C@H]1CN(C(=O)CC(C)=C(C)C)CC[C@H]1NCCO | true | CCCCC1CCC(C(C)CC(C)C(C)C)CC1CC | C1CCNCC1 | 282.428 | 82.5195 | 1.9418 | 3 | 2 |
O=C(NC[C@@H]1C[C@H]1C1CC1)c1cnn(CCF)c1 | 456,872,341 | UNXHGNJDVKRQCZ-JQWIXIFHSA-N | 251.305 | 1.629 | 0 | 10 | CDAE | null | O=C(NC[C@@H]1C[C@H]1C1CC1)c1cnn(CCF)c1 | true | CCCC1CCC(C(C)CCC2CC2C2CC2)C1 | O=C(NCC1CC1C1CC1)c1cn[nH]c1 | 251.305 | 64.8562 | 1.6285 | 3 | 1 |
OC[C@]12CCC[C@@H]1N(CC1(F)CCNCC1)CCC2 | 2,108,954,245 | JYAQLOPTGDRJRK-UONOGXRCSA-N | 270.392 | 1.705 | 0 | 10 | CDAE | null | OC[C@]12CCC[C@@H]1N(CC1(F)CCNCC1)CCC2 | true | CCC12CCCC(CC3(C)CCCCC3)C1CCC2 | C1CC2CCCN(CC3CCNCC3)C2C1 | 270.392 | 73.9075 | 1.7051 | 3 | 2 |
CN(C(=O)NCc1c[nH]nc1C(F)F)C1(C(=O)O)CC1 | 2,182,938,602 | NTINTYWWICGORY-UHFFFAOYSA-N | 288.254 | 1.106 | 0 | 10 | CDAE | null | CN(C(=O)NCc1c[nH]nc1C(F)F)C1(C(=O)O)CC1 | true | CC(C)C1CCCC1CCC(C)C(C)C1(C(C)C)CC1 | O=C(NCc1cn[nH]c1)NC1CC1 | 288.254 | 63.1442 | 1.1059 | 3 | 3 |
NC[C@H]1CCN(C(=O)C[C@H]2CCC3(CCC3)O2)C12CC2 | 2,190,353,748 | LPSQIHIELYYBQU-CHWSQXEVSA-N | 278.396 | 1.818 | 0 | 10 | CDAE | null | NC[C@H]1CCN(C(=O)C[C@H]2CCC3(CCC3)O2)C12CC2 | true | CCC1CCC(C(C)CC2CCC3(CCC3)C2)C12CC2 | O=C(CC1CCC2(CCC2)O1)N1CCCC12CC2 | 278.396 | 76.1454 | 1.818 | 3 | 1 |
C[C@@H]1C[C@@H](N)CCN(CC(=O)Nc2ccccc2F)C1 | 2,159,551,998 | NAYFHNYQAHXBHD-NEPJUHHUSA-N | 279.359 | 1.823 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](N)CCN(CC(=O)Nc2ccccc2F)C1 | true | CC1CCC(CC(C)CC2CCCCC2C)CC(C)C1 | O=C(CN1CCCCCC1)Nc1ccccc1 | 279.359 | 77.8431 | 1.8234 | 3 | 2 |
O=C(O)C1(c2csc(N[C@]34CCOC[C@@H]3C4)n2)CC1 | 1,880,178,894 | PTFFGZPUQWQQJU-SDBXPKJASA-N | 280.349 | 1.85 | 0 | 10 | CDAE | null | O=C(O)C1(c2csc(N[C@]34CCOC[C@@H]3C4)n2)CC1 | true | CC(C)C1(C2CCC(CC34CCCCC3C4)C2)CC1 | c1sc(NC23CCOCC2C3)nc1C1CC1 | 280.349 | 70.5585 | 1.8502 | 5 | 2 |
C[C@H](NC(=O)N(C)[C@@H](CO)c1ccccc1)c1cn[nH]c1 | 1,365,138,017 | CWMPMOOBCSSPGQ-FZMZJTMJSA-N | 288.351 | 1.846 | 0 | 10 | CDAE | null | C[C@H](NC(=O)N(C)[C@@H](CO)c1ccccc1)c1cn[nH]c1 | true | CCC(C1CCCCC1)C(C)C(C)CC(C)C1CCCC1 | O=C(NCc1ccccc1)NCc1cn[nH]c1 | 288.351 | 79.5662 | 1.8457 | 3 | 3 |
C[C@@H]1CN[C@@H](c2nc([C@@H]3CCCN(C)C3)no2)C1 | 2,041,324,027 | XHCMURKJSXISIE-HBNTYKKESA-N | 250.346 | 1.549 | 0 | 10 | CDAE | null | C[C@@H]1CN[C@@H](c2nc([C@@H]3CCCN(C)C3)no2)C1 | true | CC1CCCC(C2CCC(C3CCC(C)C3)C2)C1 | C1CNCC(c2noc(C3CCCN3)n2)C1 | 250.346 | 68.2947 | 1.5493 | 5 | 1 |
CCc1ncc(N)c(=N[C@H](CN(C)C)C(C)C)[nH]1 | 2,258,640,542 | GHHZEBOOWLGJBW-LLVKDONJSA-N | 251.378 | 1.041 | 0 | 10 | CDAE | null | CCc1ncc(N)c(=N[C@H](CN(C)C)C(C)C)[nH]1 | true | CCC1CCC(C)C(CC(CC(C)C)C(C)C)C1 | N=c1ccnc[nH]1 | 251.378 | 75.1211 | 1.0412 | 4 | 2 |
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