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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COC[C@@]1([C@@H](O)c2cnn(C(C)C)c2)C=CCN1 | 2,314,799,066 | HXPCLPCUZZPDGA-QWHCGFSZSA-N | 251.33 | 1.042 | 0 | 10 | CDAE | null | COC[C@@]1([C@@H](O)c2cnn(C(C)C)c2)C=CCN1 | true | CCCC1(C(C)C2CCC(C(C)C)C2)CCCC1 | C1=CC(Cc2cn[nH]c2)NC1 | 251.33 | 69.3215 | 1.042 | 5 | 2 |
CCC1CCC2(CC1)CN[C@H]1CN(CCOC)C[C@@H]1O2 | 2,156,907,597 | XPXKZSITCUMVBV-PYBGIAKNSA-N | 282.428 | 1.644 | 0 | 10 | CDAE | null | CCC1CCC2(CC1)CN[C@H]1CN(CCOC)C[C@@H]1O2 | true | CCCCC1CC2CCC3(CCC(CC)CC3)CC2C1 | C1CCC2(CC1)CNC1CNCC1O2 | 282.428 | 79.9597 | 1.6444 | 4 | 1 |
C[C@@H]1CN(S(=O)(=O)c2ccnc(O)c2)C[C@@H](C)S1 | 1,969,061,385 | YMGAZLBKPHQCMO-RKDXNWHRSA-N | 288.394 | 1.302 | 0 | 10 | CDAE | null | C[C@@H]1CN(S(=O)(=O)c2ccnc(O)c2)C[C@@H](C)S1 | true | CC1CCCC(C(C)(C)C2CC(C)CC(C)C2)C1 | O=S(=O)(c1ccncc1)N1CCSCC1 | 288.394 | 71.1756 | 1.3017 | 5 | 1 |
FC(F)(F)c1ncc[nH]c1=N[C@H]1CNCC12CC2 | 2,069,384,609 | MFDWTQGPHHXXJQ-ZETCQYMHSA-N | 258.247 | 1.081 | 0 | 10 | CDAE | null | FC(F)(F)c1ncc[nH]c1=N[C@H]1CNCC12CC2 | true | CC(C)(C)C1CCCCC1CC1CCCC12CC2 | c1c[nH]c(=NC2CNCC23CC3)cn1 | 258.247 | 57.4774 | 1.0812 | 3 | 2 |
CN(C[C@H]1C[C@@H](O)C1)[C@H]1CC(=O)CC2(CCC2)C1 | 2,063,721,207 | ORXIFGQIXXBSSF-RWMBFGLXSA-N | 251.37 | 1.981 | 0 | 10 | CDAE | null | CN(C[C@H]1C[C@@H](O)C1)[C@H]1CC(=O)CC2(CCC2)C1 | true | CC1CC(CC(C)C2CC(C)CC3(CCC3)C2)C1 | O=C1CC(NCC2CCC2)CC2(CCC2)C1 | 251.37 | 70.2908 | 1.981 | 3 | 1 |
N[C@@]1(c2ccn(CC(F)F)n2)CCN(C2CC2)C1 | 2,264,105,587 | OINHEBPWHULCFV-LBPRGKRZSA-N | 256.3 | 1.17 | 0 | 10 | CDAE | null | N[C@@]1(c2ccn(CC(F)F)n2)CCN(C2CC2)C1 | true | CC(C)CC1CCC(C2(C)CCC(C3CC3)C2)C1 | c1cc(C2CCN(C3CC3)C2)n[nH]1 | 256.3 | 63.3084 | 1.1703 | 4 | 1 |
COC1(CN2C[C@H](C)OC[C@@H]2C(=O)O)CCCCC1 | 2,109,526,749 | STBZXWZIQXIHKP-NWDGAFQWSA-N | 271.357 | 1.51 | 0 | 10 | CDAE | null | COC1(CN2C[C@H](C)OC[C@@H]2C(=O)O)CCCCC1 | true | CCC1(CC2CC(C)CCC2C(C)C)CCCCC1 | C1CCC(CN2CCOCC2)CC1 | 271.357 | 71.2358 | 1.5096 | 4 | 1 |
CON(C1CCCCCC1)[C@H]1CC(CO)(CO)C[C@@H]1O | 2,206,361,066 | AYRHOMFNYKRRMJ-KBPBESRZSA-N | 287.4 | 1.067 | 0 | 10 | CDAE | null | CON(C1CCCCCC1)[C@H]1CC(CO)(CO)C[C@@H]1O | true | CCC(C1CCCCCC1)C1CC(CC)(CC)CC1C | C1CCCC(NC2CCCC2)CC1 | 287.4 | 75.9714 | 1.0669 | 5 | 3 |
Cc1ncoc1[C@H](O)c1nnc([C@H]2CCOC2)s1 | 2,084,209,204 | BLBHMAHVVVVWOY-YUMQZZPRSA-N | 267.31 | 1.42 | 0 | 10 | CDAE | null | Cc1ncoc1[C@H](O)c1nnc([C@H]2CCOC2)s1 | true | CC1CCCC1C(C)C1CCC(C2CCCC2)C1 | c1ncc(Cc2nnc(C3CCOC3)s2)o1 | 267.31 | 63.3878 | 1.42012 | 7 | 1 |
CNCc1c(N(C)C[C@H]2C[C@]23CC3(F)F)ncn1C | 2,118,713,904 | VXQULFWVBXUFHN-SKDRFNHKSA-N | 270.327 | 1.621 | 0 | 10 | CDAE | null | CNCc1c(N(C)C[C@H]2C[C@]23CC3(F)F)ncn1C | true | CCCC1C(C)CCC1C(C)CC1CC12CC2(C)C | c1nc(NCC2CC23CC3)c[nH]1 | 270.327 | 69.3457 | 1.621 | 4 | 1 |
CNCCc1csc(N2CC[C@H](SC)C2)n1 | 395,050,204 | DWKNIQJKJKNSMQ-JTQLQIEISA-N | 257.428 | 1.847 | 0 | 10 | CDAE | null | CNCCc1csc(N2CC[C@H](SC)C2)n1 | true | CCCCC1CCC(C2CCC(CC)C2)C1 | c1csc(N2CCCC2)n1 | 257.428 | 73.8777 | 1.8467 | 5 | 1 |
C/C=C(\C)C(=O)N[C@@H]1C[C@@H](C)N(C(=O)COCCCC)C1 | 1,718,680,938 | QWEIWWRHAQDWFS-BARLUBHISA-N | 296.411 | 1.875 | 0 | 10 | CDAE | null | C/C=C(\C)C(=O)N[C@@H]1C[C@@H](C)N(C(=O)COCCCC)C1 | true | CCCCCCC(C)C1CC(CC(C)C(C)CC)CC1C | C1CCNC1 | 296.411 | 82.8807 | 1.8749 | 3 | 1 |
CCc1nc(C)c(CNC(=O)c2nc(C)ns2)o1 | 813,841,770 | NBRICKUVMHUQGC-UHFFFAOYSA-N | 266.326 | 1.635 | 0 | 10 | CDAE | null | CCc1nc(C)c(CNC(=O)c2nc(C)ns2)o1 | true | CCC1CC(C)C(CCC(C)C2CCC(C)C2)C1 | O=C(NCc1cnco1)c1ncns1 | 266.326 | 66.4342 | 1.63534 | 6 | 1 |
OC[C@H](C[C@H]1CCOC1)Nc1ccc2c(c1)COC2 | 2,226,667,571 | IWNQDEONQBKTJH-ABAIWWIYSA-N | 263.337 | 1.916 | 0 | 10 | CDAE | null | OC[C@H](C[C@H]1CCOC1)Nc1ccc2c(c1)COC2 | true | CCC(CC1CCCC1)CC1CCC2CCCC2C1 | c1cc2c(cc1NCCC1CCOC1)COC2 | 263.337 | 72.9745 | 1.9162 | 4 | 2 |
CC(C)c1nc(C(=O)C2(O)[C@H]3CC[C@H]2CNC3)ns1 | 2,107,168,158 | ULVYUXTXUNJVOE-IUCAKERBSA-N | 281.381 | 1.205 | 0 | 10 | CDAE | null | CC(C)c1nc(C(=O)C2(O)[C@H]3CC[C@H]2CNC3)ns1 | true | CC(C)C1CCC(C(C)C2(C)C3CCCC2CC3)C1 | O=C(c1ncsn1)C1C2CCC1CNC2 | 281.381 | 72.362 | 1.2047 | 6 | 2 |
CCN1CCO[C@H](CO[C@@H]2CC[C@H]3CCN[C@H]2C3)C1 | 2,095,342,773 | DAYQEQHTKGWUMZ-ZQDZILKHSA-N | 268.401 | 1.254 | 0 | 10 | CDAE | null | CCN1CCO[C@H](CO[C@@H]2CC[C@H]3CCN[C@H]2C3)C1 | true | CCC1CCCC(CCC2CCC3CCCC2C3)C1 | C1COC(COC2CCC3CCNC2C3)CN1 | 268.401 | 75.3427 | 1.2543 | 4 | 1 |
N[C@@H](COCC(=O)O)c1cc(F)c(F)cc1Cl | 231,299,560 | GAPYSQZSIPEQTO-VIFPVBQESA-N | 265.643 | 1.719 | 0 | 10 | CDAE | null | N[C@@H](COCC(=O)O)c1cc(F)c(F)cc1Cl | true | CC(C)CCCC(C)C1CC(C)C(C)CC1C | c1ccccc1 | 265.643 | 56.7512 | 1.7192 | 3 | 2 |
NC[C@]1(c2cc(N3CCCC3)ncn2)CCCC[C@H]1O | 2,158,180,883 | HGIACFPKAYLFGV-HIFRSBDPSA-N | 276.384 | 1.208 | 0 | 10 | CDAE | null | NC[C@]1(c2cc(N3CCCC3)ncn2)CCCC[C@H]1O | true | CCC1(C2CCCC(C3CCCC3)C2)CCCCC1C | c1nc(C2CCCCC2)cc(N2CCCC2)n1 | 276.384 | 78.6862 | 1.2082 | 5 | 2 |
CCO[C@@H]1CC[C@@H](CN(C)[C@H]2CCN(CC)C2=O)C1 | 2,118,287,436 | XTFXLTQFOLHART-MCIONIFRSA-N | 268.401 | 1.744 | 0 | 10 | CDAE | null | CCO[C@@H]1CC[C@@H](CN(C)[C@H]2CCN(CC)C2=O)C1 | true | CCCC1CCC(CC(C)C2CCC(CC)C2C)C1 | O=C1NCCC1NCC1CCCC1 | 268.401 | 76.044 | 1.7442 | 3 | 0 |
CC(C)[C@@H](CO)N(C)c1cccc(Cl)c1C(N)=O | 2,318,851,423 | WIWXJBWVGCFXOT-LLVKDONJSA-N | 270.76 | 1.892 | 0 | 10 | CDAE | null | CC(C)[C@@H](CO)N(C)c1cccc(Cl)c1C(N)=O | true | CCC(C(C)C)C(C)C1CCCC(C)C1C(C)C | c1ccccc1 | 270.76 | 74.0847 | 1.892 | 3 | 2 |
CN(C1CC2(CC2)C1)[C@@]1(C(=O)O)CCN2CC[C@H]1C2 | 2,347,911,275 | MWMWHOKDVGBHGH-NHYWBVRUSA-N | 264.369 | 1.41 | 0 | 10 | CDAE | null | CN(C1CC2(CC2)C1)[C@@]1(C(=O)O)CCN2CC[C@H]1C2 | true | CC(C)C1(C(C)C2CC3(CC3)C2)CCC2CCC1C2 | C1CN2CCC(NC3CC4(CC4)C3)C1C2 | 264.369 | 71.9828 | 1.4098 | 3 | 1 |
C[C@H]1C[C@H](O)[C@H](C)CN1S(=O)(=O)c1ccccc1O | 1,965,810,953 | PIJCAIJIXMGJDC-SCVCMEIPSA-N | 285.365 | 1.172 | 0 | 10 | CDAE | null | C[C@@H]1CN(S(=O)(=O)c2ccccc2O)[C@@H](C)C[C@@H]1O | false | CC1CC(C)C(C(C)(C)C2CCCCC2C)CC1C | O=S(=O)(c1ccccc1)N1CCCCC1 | 285.365 | 71.2484 | 1.1721 | 4 | 2 |
CN(CCN1C(=O)CCC1=O)C[C@@H]1CC[C@H]1C(F)(F)F | 2,232,666,220 | VCGXJHDUCLXFAU-VHSXEESVSA-N | 292.301 | 1.656 | 0 | 10 | CDAE | null | CN(CCN1C(=O)CCC1=O)C[C@@H]1CC[C@H]1C(F)(F)F | true | CC(CCC1C(C)CCC1C)CC1CCC1C(C)(C)C | O=C1CCC(=O)N1CCNCC1CCC1 | 292.301 | 65.72 | 1.6557 | 3 | 0 |
COc1cc(CN(C)CCC(=O)C(C)(C)OC)sn1 | 722,385,301 | KJGJDCJIEVLXJG-UHFFFAOYSA-N | 286.397 | 1.968 | 0 | 10 | CDAE | null | COc1cc(CN(C)CCC(=O)C(C)(C)OC)sn1 | true | CCC1CCC(CC(C)CCC(C)C(C)(C)CC)C1 | c1cnsc1 | 286.397 | 75.712 | 1.9677 | 6 | 0 |
CC1(CCC(=O)N[C@@H]2C[C@H]3[C@@H]2[C@H]2CC[C@H]3O2)CNC1 | 2,132,228,365 | RCEDSJQSXYIRMO-SKENRDBWSA-N | 264.369 | 1.058 | 0 | 10 | CDAE | null | CC1(CCC(=O)N[C@@H]2C[C@H]3[C@@H]2[C@H]2CC[C@H]3O2)CNC1 | true | CC(CCC1(C)CCC1)CC1CC2C3CCC(C3)C12 | O=C(CCC1CNC1)NC1CC2C3CCC(O3)C12 | 264.369 | 71.6334 | 1.0582 | 3 | 2 |
Cc1nscc1CN(C)C(=O)[C@]1(CF)CCNC1 | 2,255,330,632 | NUEWEVCMVOHVGQ-LBPRGKRZSA-N | 271.361 | 1.359 | 0 | 10 | CDAE | null | Cc1nscc1CN(C)C(=O)[C@]1(CF)CCNC1 | true | CCC1(C(C)C(C)CC2CCCC2C)CCCC1 | O=C(NCc1cnsc1)C1CCNC1 | 271.361 | 69.2197 | 1.35912 | 4 | 1 |
CO[C@H]1CNC[C@H]1CN(C)CC1CCC(C)CC1 | 2,049,519,048 | BBKVZOVEAJNLAC-WUCCLRPBSA-N | 254.418 | 1.979 | 0 | 10 | CDAE | null | CO[C@H]1CNC[C@H]1CN(C)CC1CCC(C)CC1 | true | CCC1CCCC1CC(C)CC1CCC(C)CC1 | C1CCC(CNCC2CCNC2)CC1 | 254.418 | 75.7757 | 1.9789 | 3 | 1 |
CCO[C@@H](C(=O)OCc1noc(C(C)C)n1)[C@H]1CCOC1 | 869,948,976 | JDEYNSMKRXJPBG-CMPLNLGQSA-N | 298.339 | 1.678 | 0 | 10 | CDAE | null | CCO[C@@H](C(=O)OCc1noc(C(C)C)n1)[C@H]1CCOC1 | true | CCCC(C(C)CCC1CCC(C(C)C)C1)C1CCCC1 | O=C(CC1CCOC1)OCc1ncon1 | 298.339 | 72.523 | 1.6778 | 7 | 0 |
O=C(O)[C@]1(Oc2ccc(F)nc2)CNC12CCCCC2 | 2,192,246,321 | YUZAVHDPAWHJGL-CQSZACIVSA-N | 280.299 | 1.729 | 0 | 10 | CDAE | null | O=C(O)[C@]1(Oc2ccc(F)nc2)CNC12CCCCC2 | true | CC1CCC(CC2(C(C)C)CCC23CCCCC3)CC1 | c1cncc(OC2CNC23CCCCC3)c1 | 280.299 | 69.0085 | 1.729 | 4 | 2 |
NC1CC2(CCC(C(=O)N[C@@H]3[C@H]4CCO[C@H]43)CC2)C1 | 2,119,891,990 | REWOYPBTZHABLT-QJOYOCSASA-N | 264.369 | 1.188 | 0 | 10 | CDAE | null | NC1CC2(CCC(C(=O)N[C@@H]3[C@H]4CCO[C@H]43)CC2)C1 | true | CC1CC2(CCC(C(C)CC3C4CCCC43)CC2)C1 | O=C(NC1C2CCOC21)C1CCC2(CCC2)CC1 | 264.369 | 71.3781 | 1.1876 | 3 | 2 |
Cn1nc(C(F)(F)F)nc1N1CCC[C@H]1CCCN | 2,225,044,330 | KQFFECZXBQLCPQ-MRVPVSSYSA-N | 277.294 | 1.542 | 0 | 10 | CDAE | null | Cn1nc(C(F)(F)F)nc1N1CCC[C@H]1CCCN | true | CCCCC1CCCC1C1CC(C(C)(C)C)CC1C | c1n[nH]c(N2CCCC2)n1 | 277.294 | 64.6614 | 1.5416 | 5 | 1 |
CC1(OCC(=O)N[C@H]2C[C@@H](C(N)=S)C2)CCCCC1 | 1,917,764,755 | PJPYAOGTURBLGS-PHIMTYICSA-N | 284.425 | 1.907 | 0 | 10 | CDAE | null | CC1(OCC(=O)N[C@H]2C[C@@H](C(N)=S)C2)CCCCC1 | true | CC(CCC1(C)CCCCC1)CC1CC(C(C)C)C1 | O=C(COC1CCCCC1)NC1CCC1 | 284.425 | 78.8821 | 1.9067 | 3 | 2 |
C[C@H](N)[C@@H]1C[C@H]1C(=O)N(C)CC(C)(C)CN(C)C | 2,054,533,444 | XZPUOHNLTNPLRW-SDDRHHMPSA-N | 255.406 | 1.016 | 0 | 10 | CDAE | null | C[C@H](N)[C@@H]1C[C@H]1C(=O)N(C)CC(C)(C)CN(C)C | true | CC(C)CC(C)(C)CC(C)C(C)C1CC1C(C)C | C1CC1 | 255.406 | 75.2184 | 1.0159 | 3 | 1 |
CO[C@@H]1C[C@H](NC(=O)CCc2ccccc2)C[C@H]1N | 2,130,799,185 | JAMXLUULKUACIA-MGPQQGTHSA-N | 262.353 | 1.24 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@H](NC(=O)CCc2ccccc2)C[C@H]1N | true | CCC1CC(CC(C)CCC2CCCCC2)CC1C | O=C(CCc1ccccc1)NC1CCCC1 | 262.353 | 74.7001 | 1.2401 | 3 | 2 |
CO[C@@]1(CN(C)C[C@H]2CCCNC2)CCCOC1 | 2,047,423,804 | DUIGHPBOYYJRAP-UONOGXRCSA-N | 256.39 | 1.113 | 0 | 10 | CDAE | null | CO[C@@]1(CN(C)C[C@H]2CCCNC2)CCCOC1 | true | CCC1(CC(C)CC2CCCCC2)CCCCC1 | C1CNCC(CNCC2CCCOC2)C1 | 256.39 | 72.8837 | 1.1134 | 4 | 1 |
CCCN[C@H](c1ccnn1C)[C@H](O)[C@@H](OC)C(C)C | 2,091,524,014 | ZQXOHWMYQGTQJG-RDBSUJKOSA-N | 269.389 | 1.493 | 0 | 10 | CDAE | null | CCCN[C@H](c1ccnn1C)[C@H](O)[C@@H](OC)C(C)C | true | CCCCC(C(C)C(CC)C(C)C)C1CCCC1C | c1cn[nH]c1 | 269.389 | 75.8845 | 1.4927 | 5 | 2 |
CCOC(=O)c1nn(CC)c(-c2nccn2C)c1O | 259,964,987 | ZGDJSHRVXVMVFO-UHFFFAOYSA-N | 264.285 | 1.186 | 0 | 10 | CDAE | null | CCOC(=O)c1nn(CC)c(-c2nccn2C)c1O | true | CCCC(C)C1CC(CC)C(C2CCCC2C)C1C | c1cc(-c2ncc[nH]2)[nH]n1 | 264.285 | 67.7243 | 1.1858 | 7 | 1 |
C[C@H]1O[C@@]2([C@@H](N)c3ccc4cnn(C)c4n3)CC[C@H]1C2 | 2,235,012,949 | XSMBFRMZFBXHFJ-BILRFKGYSA-N | 272.352 | 1.926 | 0 | 10 | CDAE | null | C[C@H]1O[C@@]2([C@@H](N)c3ccc4cnn(C)c4n3)CC[C@H]1C2 | true | CC1CC2(C(C)C3CCC4CCC(C)C4C3)CCC1C2 | c1cc2cn[nH]c2nc1CC12CCC(CO1)C2 | 272.352 | 76.0564 | 1.9257 | 5 | 1 |
Cc1c(CNCC(=O)OC(C)(C)C)cc(N)cc1C(=O)O | 1,887,510,505 | AKDCXXZJXJTFIE-UHFFFAOYSA-N | 294.351 | 1.707 | 0 | 10 | CDAE | null | Cc1c(CNCC(=O)OC(C)(C)C)cc(N)cc1C(=O)O | true | CC1CC(CCCC(C)CC(C)(C)C)C(C)C(C(C)C)C1 | c1ccccc1 | 294.351 | 80.1024 | 1.70672 | 5 | 3 |
CCc1nc(CN(C)c2ncn(C)c2C=O)cs1 | 2,054,891,128 | OAQAWJOICWFIFL-UHFFFAOYSA-N | 264.354 | 1.888 | 0 | 10 | CDAE | null | CCc1nc(CN(C)c2ncn(C)c2C=O)cs1 | true | CCC1CCC(CC(C)C2CCC(C)C2CC)C1 | c1nc(NCc2cscn2)c[nH]1 | 264.354 | 72.1945 | 1.8879 | 6 | 0 |
CC/C(C)=C/C(=O)N[C@H]1[C@@H]2CN(C(=O)[C@@H](C)COC)C[C@@H]21 | 1,354,084,193 | KIPVESBDXFIODQ-JJIDDGJDSA-N | 294.395 | 1.198 | 0 | 10 | CDAE | null | CC/C(C)=C/C(=O)N[C@H]1[C@@H]2CN(C(=O)[C@@H](C)COC)C[C@@H]21 | true | CCCC(C)C(C)C1CC2C(CC(C)CC(C)CC)C2C1 | C1NCC2CC12 | 294.395 | 80.5787 | 1.1982 | 3 | 1 |
CC1CC(C(=O)N=[S@](C)(=O)CC2(C)CNC2)C1 | 2,017,636,819 | DRZOUFWXTHECGD-DAJQUTISSA-N | 258.387 | 1.266 | 0 | 10 | CDAE | null | CC1CC(C(=O)N=[S@](C)(=O)CC2(C)CNC2)C1 | true | CC1CC(C(C)CC(C)(C)CC2(C)CCC2)C1 | O=C(N=[SH](=O)CC1CNC1)C1CCC1 | 258.387 | 69.2331 | 1.2664 | 3 | 1 |
Cc1ncc(CN2CCN(Cc3c[nH]cn3)CC2)s1 | 179,499,445 | MSBYRCVSYBDCNS-UHFFFAOYSA-N | 277.397 | 1.492 | 0 | 10 | CDAE | null | Cc1ncc(CN2CCN(Cc3c[nH]cn3)CC2)s1 | true | CC1CCC(CC2CCC(CC3CCCC3)CC2)C1 | c1nc(CN2CCN(Cc3cncs3)CC2)c[nH]1 | 277.397 | 75.9927 | 1.49242 | 5 | 1 |
CC[C@@H](CN[C@@H]1C=CS(=O)(=O)C1)CC(F)(F)F | 402,660,594 | WTWUMDXFPMILSL-RKDXNWHRSA-N | 271.304 | 1.865 | 0 | 10 | CDAE | null | CC[C@@H](CN[C@@H]1C=CS(=O)(=O)C1)CC(F)(F)F | true | CCC(CCC1CCC(C)(C)C1)CC(C)(C)C | O=S1(=O)C=CCC1 | 271.304 | 59.1705 | 1.8653 | 3 | 1 |
CC(F)(F)c1nc(C[C@@H](N)CN2CCOCC2)cs1 | 2,273,712,575 | VRDLFYKFVCCARV-SECBINFHSA-N | 291.367 | 1.457 | 0 | 10 | CDAE | null | CC(F)(F)c1nc(C[C@@H](N)CN2CCOCC2)cs1 | true | CC(CC1CCCCC1)CC1CCC(C(C)(C)C)C1 | c1nc(CCCN2CCOCC2)cs1 | 291.367 | 70.6204 | 1.4568 | 5 | 1 |
O=C(C[C@H]1CCCCN1)N[C@H]1CCC[C@@H](CO)C1 | 1,970,885,134 | ZNCMAGQNTPEECZ-UPJWGTAASA-N | 254.374 | 1.186 | 0 | 10 | CDAE | null | O=C(C[C@H]1CCCCN1)N[C@H]1CCC[C@@H](CO)C1 | true | CCC1CCCC(CC(C)CC2CCCCC2)C1 | O=C(CC1CCCCN1)NC1CCCCC1 | 254.374 | 71.2332 | 1.1859 | 3 | 3 |
CCN[C@@H](CN1C(=O)[C@H]2CC[C@@H](C2)C1=O)c1nccs1 | 2,155,789,124 | UGIQBZBLNKXLDP-DCAQKATOSA-N | 293.392 | 1.579 | 0 | 10 | CDAE | null | CCN[C@@H](CN1C(=O)[C@H]2CC[C@@H](C2)C1=O)c1nccs1 | true | CCCC(CC1C(C)C2CCC(C2)C1C)C1CCCC1 | O=C1C2CCC(C2)C(=O)N1CCc1nccs1 | 293.392 | 76.0827 | 1.5788 | 5 | 1 |
C[C@@H]1SCCC[C@@H]1N(C)Cc1nnc2n1CCC2 | 2,076,673,104 | OYAORKGISJBXKU-QWRGUYRKSA-N | 266.414 | 1.94 | 0 | 10 | CDAE | null | C[C@@H]1SCCC[C@@H]1N(C)Cc1nnc2n1CCC2 | true | CC1CCCCC1C(C)CC1CCC2CCCC21 | C1CSCC(NCc2nnc3n2CCC3)C1 | 266.414 | 74.752 | 1.9402 | 5 | 0 |
COc1ccc(C(=O)[C@@]2(O)COC[C@@H]2CC2CC2)cn1 | 2,157,991,692 | QMSSXUSRQRYZOB-SWLSCSKDSA-N | 277.32 | 1.451 | 0 | 10 | CDAE | null | COc1ccc(C(=O)[C@@]2(O)COC[C@@H]2CC2CC2)cn1 | true | CCC1CCC(C(C)C2(C)CCCC2CC2CC2)CC1 | O=C(c1cccnc1)C1COCC1CC1CC1 | 277.32 | 71.7193 | 1.4505 | 5 | 1 |
C[C@H](Oc1nc(Cl)cc(=N)[nH]1)C1CCNCC1 | 2,012,666,112 | IURAHUABIJXLOO-ZETCQYMHSA-N | 256.737 | 1.309 | 0 | 10 | CDAE | null | C[C@H](Oc1nc(Cl)cc(=N)[nH]1)C1CCNCC1 | true | CC1CC(C)CC(CC(C)C2CCCCC2)C1 | N=c1ccnc(OCC2CCNCC2)[nH]1 | 256.737 | 65.1361 | 1.30947 | 4 | 3 |
CCCc1nnsc1C(=O)N1CC2(CC2)C[C@@H]1CO | 2,099,089,908 | QINAZMZJPMIWSC-SECBINFHSA-N | 281.381 | 1.478 | 0 | 10 | CDAE | null | CCCc1nnsc1C(=O)N1CC2(CC2)C[C@@H]1CO | true | CCCC1CCCC1C(C)C1CC2(CC2)CC1CC | O=C(c1cnns1)N1CCC2(CC2)C1 | 281.381 | 72.0983 | 1.4776 | 5 | 1 |
CC[C@H]1CNC[C@H]1COCCN1CCSCC1 | 2,025,436,071 | QTQLERASZCXTGU-STQMWFEESA-N | 258.431 | 1.297 | 0 | 10 | CDAE | null | CC[C@H]1CNC[C@H]1COCCN1CCSCC1 | true | CCC1CCCC1CCCCC1CCCCC1 | C1CC(COCCN2CCSCC2)CN1 | 258.431 | 74.7247 | 1.2974 | 4 | 1 |
CCc1c(NN)ncnc1OC[C@@H](C)N1CCCC1 | 2,130,293,229 | NUBQPEHRMOJPKC-SNVBAGLBSA-N | 265.361 | 1.188 | 0 | 10 | CDAE | null | CCc1c(NN)ncnc1OC[C@@H](C)N1CCCC1 | true | CCC1CCCC(CCC(C)C2CCCC2)C1CC | c1cc(OCCN2CCCC2)ncn1 | 265.361 | 74.9841 | 1.1877 | 6 | 2 |
COC(=O)[C@@H]1[C@@H](CN2CCN(C(C)C)CC2)C1(F)F | 893,921,411 | LHNANRADHWFBDE-MNOVXSKESA-N | 276.327 | 1.067 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1[C@@H](CN2CCN(C(C)C)CC2)C1(F)F | true | CCC(C)C1C(CC2CCC(C(C)C)CC2)C1(C)C | C1CN(CC2CC2)CCN1 | 276.327 | 67.092 | 1.0667 | 4 | 0 |
CC(C)[C@H]1COCCN1Cc1cc(C(=O)O)co1 | 2,223,686,871 | BSUHMQXAQVXANU-GFCCVEGCSA-N | 253.298 | 1.835 | 0 | 10 | CDAE | null | CC(C)[C@H]1COCCN1Cc1cc(C(=O)O)co1 | true | CC(C)C1CCC(CC2CCCCC2C(C)C)C1 | c1coc(CN2CCOCC2)c1 | 253.298 | 65.5223 | 1.8346 | 4 | 1 |
NC[C@@H]1CN(C(=O)N[C@@H]2C=CCC2)CCC1(F)F | 2,258,658,310 | QZYUXAFAKITOFT-NXEZZACHSA-N | 259.3 | 1.331 | 0 | 10 | CDAE | null | NC[C@@H]1CN(C(=O)N[C@@H]2C=CCC2)CCC1(F)F | true | CCC1CC(C(C)CC2CCCC2)CCC1(C)C | O=C(NC1C=CCC1)N1CCCCC1 | 259.3 | 64.3751 | 1.3305 | 2 | 2 |
CO[C@]1(CSCc2cnc(NN)s2)CCOC1 | 2,249,095,723 | KOGRGQSXNIAHJN-SNVBAGLBSA-N | 275.399 | 1.467 | 0 | 10 | CDAE | null | CO[C@]1(CSCc2cnc(NN)s2)CCOC1 | true | CCC1CCC(CCCC2(CC)CCCC2)C1 | c1ncc(CSCC2CCOC2)s1 | 275.399 | 71.2621 | 1.4674 | 7 | 2 |
CCCN=c1nc(N2CC[C@H](C)[C@@H](N)[C@H]2C)c(Cl)c[nH]1 | 2,173,983,104 | YMCTXKAGNRBEKU-HOSYDEDBSA-N | 297.834 | 1.936 | 0 | 10 | CDAE | null | CCCN=c1nc(N2CC[C@H](C)[C@@H](N)[C@H]2C)c(Cl)c[nH]1 | true | CCCCC1CCC(C)C(C2CCC(C)C(C)C2C)C1 | N=c1nc(N2CCCCC2)cc[nH]1 | 297.834 | 82.8831 | 1.9358 | 4 | 2 |
CC1(N[C@@](C)(C(=O)O)C2CC2)CN(C(=O)OC(C)(C)C)C1 | 1,893,258,387 | QFJZGSCADVGGMU-OAHLLOKOSA-N | 298.383 | 1.839 | 0 | 10 | CDAE | null | CC1(N[C@@](C)(C(=O)O)C2CC2)CN(C(=O)OC(C)(C)C)C1 | true | CC(CC(C)(C)C)C1CC(C)(CC(C)(C(C)C)C2CC2)C1 | C1CC1CNC1CNC1 | 298.383 | 78.1125 | 1.8387 | 4 | 2 |
COc1cnc([C@H](O)[C@H](N)CCc2ccccc2)cn1 | 2,151,834,535 | LBKOHDGZUVCRIX-IUODEOHRSA-N | 273.336 | 1.479 | 0 | 10 | CDAE | null | COc1cnc([C@H](O)[C@H](N)CCc2ccccc2)cn1 | true | CCC1CCC(C(C)C(C)CCC2CCCCC2)CC1 | c1ccc(CCCCc2cnccn2)cc1 | 273.336 | 76.2822 | 1.4787 | 5 | 2 |
C[C@@H]1NC[C@]1(NCC1C[C@H]2CCC[C@H](C1)C2)C(=O)O | 2,349,298,335 | SZAZNOYJVBPOCN-JUFZMCDQSA-N | 266.385 | 1.608 | 0 | 10 | CDAE | null | C[C@@H]1NC[C@]1(NCC1C[C@H]2CCC[C@H](C1)C2)C(=O)O | true | CC(C)C1(CCC2CC3CCCC(C3)C2)CCC1C | C1CC2CC(C1)CC(CNC1CNC1)C2 | 266.385 | 74.0062 | 1.6075 | 3 | 3 |
CN(C[C@@H]1CNCC(C)(C)O1)C[C@H]1CCC2(CC2)CO1 | 2,205,193,019 | OSYJNGLRMUOMEY-KGLIPLIRSA-N | 282.428 | 1.644 | 0 | 10 | CDAE | null | CN(C[C@H]1CCC2(CC2)CO1)C[C@@H]1CNCC(C)(C)O1 | false | CC(CC1CCC2(CC1)CC2)CC1CCCC(C)(C)C1 | C1COC(CNCC2CCC3(CC3)CO2)CN1 | 282.428 | 79.9597 | 1.6444 | 4 | 1 |
O=C1CCC(=O)N1CCN[C@@H]1CCc2c(F)cccc21 | 405,466,495 | BYQZVBVJHQNCPB-CYBMUJFWSA-N | 276.311 | 1.552 | 0 | 10 | CDAE | null | O=C1CCC(=O)N1CCN[C@@H]1CCc2c(F)cccc21 | true | CC1CCC(C)C1CCCC1CCC2C(C)CCCC12 | O=C1CCC(=O)N1CCNC1CCc2ccccc21 | 276.311 | 71.4187 | 1.5516 | 3 | 1 |
N[C@@H]1CCC[C@H]1CC(=O)N1CCCc2ncccc21 | 2,114,355,591 | PQULSFWGIZXLHL-NWDGAFQWSA-N | 259.353 | 1.878 | 0 | 10 | CDAE | null | N[C@@H]1CCC[C@H]1CC(=O)N1CCCc2ncccc21 | true | CC1CCCC1CC(C)C1CCCC2CCCCC21 | O=C(CC1CCCC1)N1CCCc2ncccc21 | 259.353 | 74.8444 | 1.8783 | 3 | 1 |
CCC[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O | 40,225,740 | WKBDNMSQYFHJCB-KOLCDFICSA-N | 295.335 | 1.646 | 0 | 10 | CDAE | null | CCC[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O | true | CCCC(C)C(C)CC(CC1CCC(C)C(C)C1)C(C)C | c1ccccc1 | 295.335 | 77.1141 | 1.6459 | 4 | 4 |
C[C@H]1CN(c2nnc([C@H]3CCCO3)n2C2CC2)CCO1 | 1,434,618,366 | IXYSBPSRIBKERD-CMPLNLGQSA-N | 278.356 | 1.69 | 0 | 10 | CDAE | null | C[C@H]1CN(c2nnc([C@H]3CCCO3)n2C2CC2)CCO1 | true | CC1CCCC(C2CCC(C3CCCC3)C2C2CC2)C1 | C1COC(c2nnc(N3CCOCC3)n2C2CC2)C1 | 278.356 | 73.847 | 1.6896 | 6 | 0 |
O=C(O)[C@]1(N2CC(CCO)C2)CCCC[C@H]1C1CC1 | 2,345,677,982 | POBWFYASOHUDAI-ZFWWWQNUSA-N | 267.369 | 1.724 | 0 | 10 | CDAE | null | O=C(O)[C@]1(N2CC(CCO)C2)CCCC[C@H]1C1CC1 | true | CCCC1CC(C2(C(C)C)CCCCC2C2CC2)C1 | C1CCC(N2CCC2)C(C2CC2)C1 | 267.369 | 71.8146 | 1.7242 | 3 | 2 |
CC[C@](C)(NC(=O)C[C@H]1OCC[C@@H]1C)C(N)=S | 1,951,112,342 | ZHARBWIRFNJANZ-SBMIAAHKSA-N | 258.387 | 1.373 | 0 | 10 | CDAE | null | CC[C@](C)(NC(=O)C[C@H]1OCC[C@@H]1C)C(N)=S | true | CCC(C)(CC(C)CC1CCCC1C)C(C)C | C1CCOC1 | 258.387 | 71.7621 | 1.3725 | 3 | 2 |
Cc1ccc(O)cc1C(=O)N1CC(C[C@H](C)CO)C1 | 2,230,533,747 | XPYJYWAFMXXJSM-JTQLQIEISA-N | 263.337 | 1.791 | 0 | 10 | CDAE | null | Cc1ccc(O)cc1C(=O)N1CC(C[C@H](C)CO)C1 | true | CCC(C)CC1CC(C(C)C2CC(C)CCC2C)C1 | O=C(c1ccccc1)N1CCC1 | 263.337 | 73.1041 | 1.79112 | 3 | 2 |
CSCC[C@@](C)(C(=O)O)N1CCOCC(C)(C)C1 | 2,324,157,280 | LWRAVTPGGJCCAB-ZDUSSCGKSA-N | 275.414 | 1.941 | 0 | 10 | CDAE | null | CSCC[C@@](C)(C(=O)O)N1CCOCC(C)(C)C1 | true | CCCCC(C)(C(C)C)C1CCCCC(C)(C)C1 | C1CNCCOC1 | 275.414 | 75.2128 | 1.9412 | 4 | 1 |
O=S(=O)(CCCOCC1CCC1)C[C@]12CNC[C@@H]1C2 | 2,136,064,607 | JAUOVISIHYQHIC-KBPBESRZSA-N | 287.425 | 1.218 | 0 | 10 | CDAE | null | O=S(=O)(CCCOCC1CCC1)C[C@]12CNC[C@@H]1C2 | true | CC(C)(CCCCCC1CCC1)CC12CCCC1C2 | O=S(=O)(CCCOCC1CCC1)CC12CNCC1C2 | 287.425 | 74.8405 | 1.2175 | 4 | 1 |
COC1([C@H](CO)NC2CCCCC2)CCOCC1 | 2,034,011,430 | QVRNQGZDMINJTF-ZDUSSCGKSA-N | 257.374 | 1.465 | 0 | 10 | CDAE | null | COC1([C@H](CO)NC2CCCCC2)CCOCC1 | true | CCC(CC1CCCCC1)C1(CC)CCCCC1 | C1CCC(NCC2CCOCC2)CC1 | 257.374 | 70.6755 | 1.4652 | 4 | 2 |
COCCOCCCCN1CC[C@H](CNCC(C)C)C1 | 159,339,835 | DFXVSMDTGHRNQO-MRXNPFEDSA-N | 286.46 | 1.997 | 0 | 10 | CDAE | null | COCCOCCCCN1CC[C@H](CNCC(C)C)C1 | true | CCCCCCCCCC1CCC(CCCC(C)C)C1 | C1CCNC1 | 286.46 | 84.1837 | 1.9971 | 4 | 1 |
CN[C@H](CN(C)CC(COC)COC)c1cnsc1 | 1,910,179,768 | BAAHXKPGGUGJRT-CYBMUJFWSA-N | 287.429 | 1.244 | 0 | 10 | CDAE | null | CN[C@H](CN(C)CC(COC)COC)c1cnsc1 | true | CCCC(CCC)CC(C)CC(CC)C1CCCC1 | c1cnsc1 | 287.429 | 78.6537 | 1.2444 | 6 | 1 |
COC[C@@H](C)C[C@@H](N)c1ncc(OC(C)C)cn1 | 2,046,936,929 | CTDHADDCKNUKHD-CMPLNLGQSA-N | 253.346 | 1.936 | 0 | 10 | CDAE | null | COC[C@@H](C)C[C@@H](N)c1ncc(OC(C)C)cn1 | true | CCCC(C)CC(C)C1CCC(CC(C)C)CC1 | c1cncnc1 | 253.346 | 70.3814 | 1.9362 | 5 | 1 |
FC1(F)C[C@H]1Cc1noc(C[C@H]2N[C@@H]3CC[C@H]2C3)n1 | 2,120,471,253 | CODVNRUGORDKRX-SGIHWFKDSA-N | 269.295 | 1.95 | 0 | 10 | CDAE | null | FC1(F)C[C@H]1Cc1noc(C[C@H]2N[C@@H]3CC[C@H]2C3)n1 | true | CC1(C)CC1CC1CCC(CC2CC3CCC2C3)C1 | C1CC1Cc1noc(CC2NC3CCC2C3)n1 | 269.295 | 62.8127 | 1.9503 | 4 | 1 |
C[C@@H]1CC[C@H](NC(=O)N[C@H](C(=O)O)c2ccnn2C)C1 | 402,497,719 | BKXIRWJNXZUBLB-YWVKMMECSA-N | 280.328 | 1.034 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](NC(=O)N[C@H](C(=O)O)c2ccnn2C)C1 | true | CC1CCC(CC(C)CC(C(C)C)C2CCCC2C)C1 | O=C(NCc1ccn[nH]1)NC1CCCC1 | 280.328 | 72.0552 | 1.0336 | 4 | 3 |
Cc1ccc(C(=O)N2CC([S@](C)=O)C2)c(F)c1F | 1,973,508,468 | UATKIPVKEXSIOB-SFHVURJKSA-N | 273.304 | 1.476 | 0 | 10 | CDAE | null | Cc1ccc(C(=O)N2CC([S@](C)=O)C2)c(F)c1F | true | CC(C)C1CC(C(C)C2CCC(C)C(C)C2C)C1 | O=C(c1ccccc1)N1CCC1 | 273.304 | 64.8529 | 1.47612 | 2 | 0 |
C[C@@H]1COCCCN1C(=O)c1cnc(C(=O)O)s1 | 399,783,329 | WEZPCDRDRUJGMT-SSDOTTSWSA-N | 270.31 | 1.092 | 0 | 10 | CDAE | null | C[C@@H]1COCCCN1C(=O)c1cnc(C(=O)O)s1 | true | CC(C)C1CCC(C(C)C2CCCCCC2C)C1 | O=C(c1cncs1)N1CCCOCC1 | 270.31 | 65.0078 | 1.0923 | 5 | 1 |
CC1(C)C[C@](C(=O)O)(N2CCC[C@H]2C2CC2)CN1 | 2,322,915,065 | RTCRNULAOGRNIB-FZMZJTMJSA-N | 252.358 | 1.456 | 0 | 10 | CDAE | null | CC1(C)C[C@](C(=O)O)(N2CCC[C@H]2C2CC2)CN1 | true | CC(C)C1(C2CCCC2C2CC2)CCC(C)(C)C1 | C1CC(C2CC2)N(C2CCNC2)C1 | 252.358 | 69.5175 | 1.4561 | 3 | 2 |
Cc1nnc(CN(C)[C@](C)(CN)[C@H](C)C(C)C)n1C | 2,340,226,678 | GGFTZEXQMSEMNW-BXUZGUMPSA-N | 267.421 | 1.565 | 0 | 10 | CDAE | null | Cc1nnc(CN(C)[C@](C)(CN)[C@H](C)C(C)C)n1C | true | CCC(C)(C(C)CC1CCC(C)C1C)C(C)C(C)C | c1nnc[nH]1 | 267.421 | 78.6684 | 1.56482 | 5 | 1 |
NC(=O)c1cc(Cl)ccc1N1CCCC2(CNC2)C1 | 2,088,017,841 | OCUJDPLKPWEYAU-UHFFFAOYSA-N | 279.771 | 1.629 | 0 | 10 | CDAE | null | NC(=O)c1cc(Cl)ccc1N1CCCC2(CNC2)C1 | true | CC1CCC(C2CCCC3(CCC3)C2)C(C(C)C)C1 | c1ccc(N2CCCC3(CNC3)C2)cc1 | 279.771 | 76.7196 | 1.6287 | 3 | 2 |
CCOC(=O)[C@@](C)(C[C@H](C)n1cc(OCC)cn1)NC | 312,533,671 | OOTDKZIBQKETGQ-SMDDNHRTSA-N | 283.372 | 1.774 | 0 | 10 | CDAE | null | CCOC(=O)[C@@](C)(C[C@H](C)n1cc(OCC)cn1)NC | true | CCCC1CCC(C(C)CC(C)(CC)C(C)CCC)C1 | c1cn[nH]c1 | 283.372 | 76.8217 | 1.7741 | 6 | 1 |
CC(C)COCCNCc1ccc(S(C)(=O)=O)cc1 | 226,388,857 | JDEKKTQQHCOJCL-UHFFFAOYSA-N | 285.409 | 1.852 | 0 | 10 | CDAE | null | CC(C)COCCNCc1ccc(S(C)(=O)=O)cc1 | true | CC(C)CCCCCCC1CCC(C(C)(C)C)CC1 | c1ccccc1 | 285.409 | 76.9155 | 1.8523 | 4 | 1 |
O=C(NCCn1cccn1)c1c(F)ccnc1Cl | 1,543,649,034 | XMBPTIPJCOETPH-UHFFFAOYSA-N | 268.679 | 1.501 | 0 | 10 | CDAE | null | O=C(NCCn1cccn1)c1c(F)ccnc1Cl | true | CC(CCCC1CCCC1)C1C(C)CCCC1C | O=C(NCCn1cccn1)c1cccnc1 | 268.679 | 63.7652 | 1.5006 | 4 | 1 |
CN[C@H](c1cccnc1C)[C@](C)(O)c1nccnc1C | 1,920,747,633 | VPPZSHLZAZFRLP-HUUCEWRRSA-N | 272.352 | 1.657 | 0 | 10 | CDAE | null | CN[C@H](c1cccnc1C)[C@](C)(O)c1nccnc1C | true | CCC(C1CCCCC1C)C(C)(C)C1CCCCC1C | c1cncc(CCc2cnccn2)c1 | 272.352 | 77.1145 | 1.65664 | 5 | 2 |
CC1(C)CNCC[C@H]1NC(=O)[C@@]1(C)CCCS1 | 390,028,566 | YGYBINMUMQHHSU-ZWNOBZJWSA-N | 256.415 | 1.776 | 0 | 10 | CDAE | null | CC1(C)CNCC[C@H]1NC(=O)[C@@]1(C)CCCS1 | true | CC(CC1CCCCC1(C)C)C1(C)CCCC1 | O=C(NC1CCNCC1)C1CCCS1 | 256.415 | 73.2954 | 1.7764 | 3 | 2 |
CCNC1CC(S(=O)(=O)NCC2(CC)CC2)C1 | 2,005,418,871 | VPBBPMOEUYCUHP-UHFFFAOYSA-N | 260.403 | 1.237 | 0 | 10 | CDAE | null | CCNC1CC(S(=O)(=O)NCC2(CC)CC2)C1 | true | CCCC1CC(C(C)(C)CCC2(CC)CC2)C1 | O=S(=O)(NCC1CC1)C1CCC1 | 260.403 | 69.3672 | 1.2365 | 3 | 2 |
CCCN[C@H](C)[C@H](NS(=O)(=O)C1CC1)C1CC1 | 2,007,121,387 | COWFKWOCGQYOEA-SKDRFNHKSA-N | 260.403 | 1.235 | 0 | 10 | CDAE | null | CCCN[C@H](C)[C@H](NS(=O)(=O)C1CC1)C1CC1 | true | CCCCC(C)C(CC(C)(C)C1CC1)C1CC1 | O=S(=O)(NCC1CC1)C1CC1 | 260.403 | 69.3452 | 1.2349 | 3 | 2 |
Cc1[nH]c(=N)ccc1C(=O)N[C@H]1CCC[C@@H]1CF | 2,260,455,326 | WWEZJCRBYCJBKT-KOLCDFICSA-N | 251.305 | 1.671 | 0 | 10 | CDAE | null | Cc1[nH]c(=N)ccc1C(=O)N[C@H]1CCC[C@@H]1CF | true | CCC1CCCC1CC(C)C1CCC(C)CC1C | N=c1ccc(C(=O)NC2CCCC2)c[nH]1 | 251.305 | 65.9546 | 1.67059 | 2 | 3 |
COc1c(F)cc(COC(=O)[C@@H]2C[C@H]2N)cc1F | 2,316,264,435 | OPSSZKMMYGLIEA-GMSGAONNSA-N | 257.236 | 1.364 | 0 | 10 | CDAE | null | COc1c(F)cc(COC(=O)[C@@H]2C[C@H]2N)cc1F | true | CCC1C(C)CC(CCC(C)C2CC2C)CC1C | O=C(OCc1ccccc1)C1CC1 | 257.236 | 58.7884 | 1.3638 | 4 | 1 |
CO[C@@H]1C[C@H]1C[C@]1(OCC(=O)O)C[C@H]2CC[C@H]1CN2 | 2,275,936,506 | STJWRJWFMWWFIC-ROEYZRMQSA-N | 269.341 | 1.023 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@H]1C[C@]1(OCC(=O)O)C[C@H]2CC[C@H]1CN2 | true | CCC1CC1CC1(CCC(C)C)CC2CCC1CC2 | C1CC1CC1CC2CCC1CN2 | 269.341 | 68.9715 | 1.0233 | 4 | 2 |
CCOC(=O)c1oc([C@@H]2CCCCS2(=O)=O)nc1C | 228,138,886 | DZHCHCBLQWMVJT-VIFPVBQESA-N | 287.337 | 1.8 | 0 | 10 | CDAE | null | CCOC(=O)c1oc([C@@H]2CCCCS2(=O)=O)nc1C | true | CCCC(C)C1CC(C2CCCCC2(C)C)CC1C | O=S1(=O)CCCCC1c1ncco1 | 287.337 | 67.5753 | 1.79952 | 6 | 0 |
NCCCCCC[S@@](=O)Cc1ccn(C2CC2)n1 | 2,066,684,674 | YVGZLGWXRWEINH-GOSISDBHSA-N | 269.414 | 1.986 | 0 | 10 | CDAE | null | NCCCCCC[S@@](=O)Cc1ccn(C2CC2)n1 | true | CCCCCCCC(C)CC1CCC(C2CC2)C1 | c1cnn(C2CC2)c1 | 269.414 | 74.7338 | 1.9858 | 4 | 1 |
CCOC1(CN(Cc2cnn(C)c2)C(C)(C)C)CNC1 | 2,170,922,514 | OGVFPEYMHQTWNJ-UHFFFAOYSA-N | 280.416 | 1.399 | 0 | 10 | CDAE | null | CCOC1(CN(Cc2cnn(C)c2)C(C)(C)C)CNC1 | true | CCCC1(CC(CC2CCC(C)C2)C(C)(C)C)CCC1 | c1n[nH]cc1CNCC1CNC1 | 280.416 | 80.5977 | 1.3991 | 5 | 1 |
COc1cc(F)c(F)cc1N1CC(C)(C)OC[C@@H]1CN | 2,294,850,079 | SNAWMGSRIKNGKJ-VIFPVBQESA-N | 286.322 | 1.916 | 0 | 10 | CDAE | null | COc1cc(F)c(F)cc1N1CC(C)(C)OC[C@@H]1CN | true | CCC1CC(C)C(C)CC1C1CC(C)(C)CCC1CC | c1ccc(N2CCOCC2)cc1 | 286.322 | 73.1294 | 1.9159 | 4 | 1 |
C[C@@H]([C@H](O)c1coc2ccccc12)S(=O)(=O)N(C)C | 2,089,495,605 | LJFJUAOFCOPBCR-ZANVPECISA-N | 283.349 | 1.746 | 0 | 10 | CDAE | null | C[C@@H]([C@H](O)c1coc2ccccc12)S(=O)(=O)N(C)C | true | CC(C1CCC2CCCCC21)C(C)C(C)(C)C(C)C | c1ccc2occc2c1 | 283.349 | 73.2426 | 1.7461 | 4 | 1 |
C[C@H](C(=O)N1CCC[C@@H]2CNCC[C@@H]21)[C@H]1CCCCO1 | 711,828,971 | COFDUBMFUQJDKW-LJISPDSOSA-N | 280.412 | 1.792 | 0 | 10 | CDAE | null | C[C@H](C(=O)N1CCC[C@@H]2CNCC[C@@H]21)[C@H]1CCCCO1 | true | CC(C1CCCCC1)C(C)C1CCCC2CCCCC21 | O=C(CC1CCCCO1)N1CCCC2CNCCC21 | 280.412 | 78.4667 | 1.7921 | 3 | 1 |
C[C@@H]1CC[C@H](CNC(=O)NC2CCOCC2)N[C@@H]1C | 1,893,233,320 | SXKSWOYZJPYNOG-NQBHXWOUSA-N | 269.389 | 1.241 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](CNC(=O)NC2CCOCC2)N[C@@H]1C | true | CC(CCC1CCC(C)C(C)C1)CC1CCCCC1 | O=C(NCC1CCCCN1)NC1CCOCC1 | 269.389 | 75.1591 | 1.2412 | 3 | 3 |
CN1CC[C@H](N[C@H]2CC(F)(F)C[C@@H]2O)CC12CC2 | 2,069,431,914 | BCKPVKWJMIFCCX-DCAQKATOSA-N | 260.328 | 1.361 | 0 | 10 | CDAE | null | CN1CC[C@H](N[C@H]2CC(F)(F)C[C@@H]2O)CC12CC2 | true | CC1CC(C)(C)CC1CC1CCC(C)C2(CC2)C1 | C1CCC(NC2CCNC3(CC3)C2)C1 | 260.328 | 64.7285 | 1.3614 | 3 | 2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.