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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCO[C@H](CN=c1[nH]cnc2cccnc12)C1CC1 | 2,131,887,619 | LTAYBHKHSCKTBA-GFCCVEGCSA-N | 258.325 | 1.674 | 0 | 10 | CDAE | null | CCO[C@H](CN=c1[nH]cnc2cccnc12)C1CC1 | true | CCCC(CCC1CCCC2CCCCC21)C1CC1 | c1cnc2c(=NCCC3CC3)[nH]cnc2c1 | 258.325 | 72.4567 | 1.6737 | 4 | 1 |
COc1cc(OC[C@@H](CN)C(C)(C)C)nc(C)n1 | 2,029,743,525 | GVTUNTXGGCJNAA-SNVBAGLBSA-N | 253.346 | 1.793 | 0 | 10 | CDAE | null | COc1cc(OC[C@@H](CN)C(C)(C)C)nc(C)n1 | true | CCC1CC(C)CC(CCC(CC)C(C)(C)C)C1 | c1cncnc1 | 253.346 | 70.8154 | 1.79342 | 5 | 1 |
CC1(C)CCCN(C(=O)[C@@]23CC[C@@H](CN2)C3)[C@@H]1CO | 1,901,517,464 | BPBDUCSVACZMLN-JMSVASOKSA-N | 266.385 | 1.138 | 0 | 10 | CDAE | null | CC1(C)CCCN(C(=O)[C@@]23CC[C@@H](CN2)C3)[C@@H]1CO | true | CCC1C(C(C)C23CCC(CC2)C3)CCCC1(C)C | O=C(N1CCCCC1)C12CCC(CN1)C2 | 266.385 | 73.6765 | 1.138 | 3 | 2 |
CS[C@@H](C)CC(=O)NCCNC(=O)[C@@H](C)C1CCC1 | 1,348,809,681 | CMJYBLZNBLEVGH-QWRGUYRKSA-N | 286.441 | 1.797 | 0 | 10 | CDAE | null | CS[C@@H](C)CC(=O)NCCNC(=O)[C@@H](C)C1CCC1 | true | CCC(C)CC(C)CCCCC(C)C(C)C1CCC1 | C1CCC1 | 286.441 | 80.1184 | 1.7966 | 3 | 2 |
CC(=O)N1CCC(NC[C@@]23C[C@@H](CO2)C3(C)C)CC1 | 2,273,313,460 | QUXJGERNHRVISD-SWLSCSKDSA-N | 266.385 | 1.402 | 0 | 10 | CDAE | null | CC(=O)N1CCC(NC[C@@]23C[C@@H](CO2)C3(C)C)CC1 | true | CC(C)C1CCC(CCC23CCC(C2)C3(C)C)CC1 | C1CC(NCC23CC(CO2)C3)CCN1 | 266.385 | 73.8497 | 1.402 | 3 | 1 |
CCCN[C@]1(C(=O)O)CC[C@H](N(C)CC[C@H](C)OC)C1 | 2,179,925,385 | HWVNAHAEHJKOKH-KCQAQPDRSA-N | 286.416 | 1.719 | 0 | 10 | CDAE | null | CCCN[C@]1(C(=O)O)CC[C@H](N(C)CC[C@H](C)OC)C1 | true | CCCCC1(C(C)C)CCC(C(C)CCC(C)CC)C1 | C1CCCC1 | 286.416 | 80.0175 | 1.7187 | 4 | 2 |
C[C@H]1CN(C2CC2)C[C@H]1NC(=O)N(C)Cc1ccc[nH]1 | 342,158,066 | YDFVEGZHXPOHCN-SMDDNHRTSA-N | 276.384 | 1.639 | 0 | 10 | CDAE | null | C[C@H]1CN(C2CC2)C[C@H]1NC(=O)N(C)Cc1ccc[nH]1 | true | CC(CC1CCCC1)C(C)CC1CC(C2CC2)CC1C | O=C(NCc1ccc[nH]1)NC1CCN(C2CC2)C1 | 276.384 | 78.3384 | 1.6388 | 2 | 2 |
C[C@H]1CC[C@H](N(C)CC2(CS(C)(=O)=O)CCC2)CO1 | 2,087,148,721 | ICNOJYROVFIABO-STQMWFEESA-N | 289.441 | 1.701 | 0 | 10 | CDAE | null | C[C@H]1CC[C@H](N(C)CC2(CS(C)(=O)=O)CCC2)CO1 | true | CC1CCC(C(C)CC2(CC(C)(C)C)CCC2)CC1 | C1CC(CNC2CCCOC2)C1 | 289.441 | 77.0608 | 1.7006 | 4 | 0 |
CCC[C@H](C)C(=O)NC[C@H](C)N(C)C(=O)c1ncc[nH]1 | 1,395,059,691 | PDHWBNABHCTFBV-QWRGUYRKSA-N | 280.372 | 1.423 | 0 | 10 | CDAE | null | CCC[C@H](C)C(=O)NC[C@H](C)N(C)C(=O)c1ncc[nH]1 | true | CCCC(C)C(C)CCC(C)C(C)C(C)C1CCCC1 | c1c[nH]cn1 | 280.372 | 77.2249 | 1.4226 | 3 | 2 |
Cc1ncc(C(=O)N[C@@H]2CCC=C2Br)n1C | 1,991,333,143 | SBUTXTFODKYLCV-SECBINFHSA-N | 284.157 | 1.9 | 0 | 10 | CDAE | null | Cc1ncc(C(=O)N[C@@H]2CCC=C2Br)n1C | true | CC1CCCC1CC(C)C1CCC(C)C1C | O=C(NC1C=CCC1)c1cnc[nH]1 | 284.157 | 65.4432 | 1.89952 | 3 | 1 |
Cc1noc(C)c1CCC(=O)N[C@@H]1CC[C@@H]1CC(=O)O | 2,182,976,211 | HAAKCQOTHUXYBE-ZYHUDNBSSA-N | 280.324 | 1.594 | 0 | 10 | CDAE | null | Cc1noc(C)c1CCC(=O)N[C@@H]1CC[C@@H]1CC(=O)O | true | CC(C)CC1CCC1CC(C)CCC1C(C)CCC1C | O=C(CCc1cnoc1)NC1CCC1 | 280.324 | 71.2055 | 1.59354 | 4 | 2 |
FC1(F)C[C@H](CN2CCO[C@]3(CCNC3)C2)C12CCC2 | 2,280,995,981 | ACWGRQURKNVYBV-OLZOCXBDSA-N | 286.366 | 1.876 | 0 | 10 | CDAE | null | FC1(F)C[C@H](CN2CCO[C@]3(CCNC3)C2)C12CCC2 | true | CC1(C)CC(CC2CCCC3(CCCC3)C2)C12CCC2 | C1CC2(C1)CCC2CN1CCOC2(CCNC2)C1 | 286.366 | 71.9477 | 1.8762 | 3 | 1 |
CC(C)(C(=O)NC[C@H]1C[C@@H]1C(F)F)[C@@H](N)C1CC1 | 2,058,914,681 | XFPGCFQGQDIRFO-UTLUCORTSA-N | 260.328 | 1.767 | 0 | 10 | CDAE | null | CC(C)(C(=O)NC[C@H]1C[C@@H]1C(F)F)[C@@H](N)C1CC1 | true | CC(C)C1CC1CCC(C)C(C)(C)C(C)C1CC1 | O=C(CCC1CC1)NCC1CC1 | 260.328 | 65.0911 | 1.7673 | 2 | 2 |
C[C@@H]1[C@@H](N)CC(=O)N1c1ccccc1Br | 259,373,432 | VLJRYKXNJWMHNR-APPZFPTMSA-N | 269.142 | 1.902 | 0 | 10 | CDAE | null | C[C@@H]1[C@@H](N)CC(=O)N1c1ccccc1Br | true | CC1CC(C)C(C2CCCCC2C)C1C | O=C1CCCN1c1ccccc1 | 269.142 | 63.6824 | 1.9016 | 2 | 1 |
C[C@@H](N[C@@H]1CCCN(C(=O)N(C)C)C1)c1ccn(C)n1 | 2,288,764,545 | UGZVJXBDOSZCLM-VXGBXAGGSA-N | 279.388 | 1.217 | 0 | 10 | CDAE | null | C[C@@H](N[C@@H]1CCCN(C(=O)N(C)C)C1)c1ccn(C)n1 | true | CC1CCC(C(C)CC2CCCC(C(C)C(C)C)C2)C1 | c1cc(CNC2CCCNC2)n[nH]1 | 279.388 | 78.4367 | 1.2167 | 4 | 1 |
COc1cc(C(=O)N2CC[C@@H]3[C@@H]2C[C@@]3(C)O)ccn1 | 2,225,453,132 | LYYVSIPUMAJMDX-UHIISALHSA-N | 262.309 | 1.076 | 0 | 10 | CDAE | null | COc1cc(C(=O)N2CC[C@@H]3[C@@H]2C[C@@]3(C)O)ccn1 | true | CCC1CCCC(C(C)C2CCC3C2CC3(C)C)C1 | O=C(c1ccncc1)N1CCC2CCC21 | 262.309 | 68.9613 | 1.0756 | 4 | 1 |
O=C(NCC1CC1)N[C@@H]1CCCN2CCSC[C@@H]12 | 720,449,464 | SAPROXWWRAKLIC-NEPJUHHUSA-N | 269.414 | 1.275 | 0 | 10 | CDAE | null | O=C(NCC1CC1)N[C@@H]1CCCN2CCSC[C@@H]12 | true | CC(CCC1CC1)CC1CCCC2CCCCC21 | O=C(NCC1CC1)NC1CCCN2CCSCC12 | 269.414 | 74.9664 | 1.2754 | 3 | 2 |
CCN[C@](COC[C@H](C)OC)(C(=O)OC)C1CCCC1 | 2,208,174,686 | USXRDTSWZDJZSX-WFASDCNBSA-N | 287.4 | 1.749 | 0 | 10 | CDAE | null | CCN[C@](COC[C@H](C)OC)(C(=O)OC)C1CCCC1 | true | CCCC(CCCC(C)CC)(C(C)CC)C1CCCC1 | C1CCCC1 | 287.4 | 77.6717 | 1.7494 | 5 | 1 |
c1ccc2c(c1)CCO[C@@H]2c1noc([C@H]2CCN2)n1 | 705,751,389 | FIYVVZVXALNFGA-NEPJUHHUSA-N | 257.293 | 1.766 | 0 | 10 | CDAE | null | c1ccc2c(c1)CCO[C@@H]2c1noc([C@H]2CCN2)n1 | true | C1CC(C2CCC(C3CCCC4CCCCC43)C2)C1 | c1ccc2c(c1)CCOC2c1noc(C2CCN2)n1 | 257.293 | 67.5997 | 1.7661 | 5 | 1 |
COc1ccnc([C@@](C)(OCC(=O)O)c2ccns2)n1 | 2,291,019,883 | SVRQMYIUXWHHEQ-LBPRGKRZSA-N | 295.32 | 1.306 | 0 | 10 | CDAE | null | COc1ccnc([C@@](C)(OCC(=O)O)c2ccns2)n1 | true | CCC1CCCC(C(C)(CCC(C)C)C2CCCC2)C1 | c1cnc(Cc2ccns2)nc1 | 295.32 | 70.7398 | 1.3064 | 7 | 1 |
CN[C@H](C)c1nnc(N(C)[C@@H]2CCOC2(C)C)o1 | 2,036,272,422 | FLDINGHBQRCAPN-RKDXNWHRSA-N | 254.334 | 1.354 | 0 | 10 | CDAE | null | CN[C@H](C)c1nnc(N(C)[C@@H]2CCOC2(C)C)o1 | true | CCC(C)C1CCC(C(C)C2CCCC2(C)C)C1 | c1nnc(NC2CCOC2)o1 | 254.334 | 68.6117 | 1.3537 | 6 | 1 |
C1C[C@H](c2n[nH]c(=N[C@@H]3CCSC3)s2)CO1 | 1,994,568,154 | XDSGQARFUJHELZ-JGVFFNPUSA-N | 257.384 | 1.381 | 0 | 10 | CDAE | null | C1C[C@H](c2n[nH]c(=N[C@@H]3CCSC3)s2)CO1 | true | C1CCC(CC2CCC(C3CCCC3)C2)C1 | C1CC(c2n[nH]c(=NC3CCSC3)s2)CO1 | 257.384 | 65.9347 | 1.3813 | 5 | 1 |
CNC(=O)CN1C[C@@H](NC(=O)CCCC(C)C)C(C)(C)C1 | 1,369,111,501 | GHKRRWWLITZNNT-CYBMUJFWSA-N | 297.443 | 1.385 | 0 | 10 | CDAE | null | CNC(=O)CN1C[C@@H](NC(=O)CCCC(C)C)C(C)(C)C1 | true | CCC(C)CC1CC(CC(C)CCCC(C)C)C(C)(C)C1 | C1CCNC1 | 297.443 | 84.9074 | 1.3853 | 3 | 2 |
CN(C[C@H](F)C1CCOCC1)[C@@H]1CSC2(CNC2)C1 | 2,339,802,054 | WRJNNKZOOAWFJC-STQMWFEESA-N | 288.432 | 1.53 | 0 | 10 | CDAE | null | CN(C[C@H](F)C1CCOCC1)[C@@H]1CSC2(CNC2)C1 | true | CC(CC(C)C1CCC2(CCC2)C1)C1CCCCC1 | C(CC1CCOCC1)NC1CSC2(CNC2)C1 | 288.432 | 77.5327 | 1.5304 | 4 | 1 |
Cc1ccc(CC(=O)CS(=O)(=O)N(C)C)cc1C | 2,029,022,800 | YFGAKYPSBBJJAU-UHFFFAOYSA-N | 269.366 | 1.306 | 0 | 10 | CDAE | null | Cc1ccc(CC(=O)CS(=O)(=O)N(C)C)cc1C | true | CC(CC1CCC(C)C(C)C1)CC(C)(C)C(C)C | c1ccccc1 | 269.366 | 72.1008 | 1.30644 | 3 | 0 |
CC1(C)CO[C@H](CCNCC[C@@H]2COC[C@@H]2N)C1 | 2,067,668,070 | HFEXBLZCRKOCBH-UPJWGTAASA-N | 256.39 | 1.145 | 0 | 10 | CDAE | null | CC1(C)CO[C@H](CCNCC[C@@H]2COC[C@@H]2N)C1 | true | CC1CCCC1CCCCCC1CCC(C)(C)C1 | C1COC(CCNCCC2CCOC2)C1 | 256.39 | 72.5261 | 1.145 | 4 | 2 |
CN1CC(c2ccc(CNO)cc2Br)C1 | 258,631,702 | XWOGIPZAYGEQHV-UHFFFAOYSA-N | 271.158 | 1.957 | 0 | 10 | CDAE | null | CN1CC(c2ccc(CNO)cc2Br)C1 | true | CCCC1CCC(C2CC(C)C2)C(C)C1 | c1ccc(C2CNC2)cc1 | 271.158 | 63.0062 | 1.9569 | 3 | 2 |
COCC1CC2(C1)CN([C@@]1(CN)CCC[C@@H](OC)C1)C2 | 2,186,540,203 | MFPXYHWZYGXQHX-ZBFHGGJFSA-N | 282.428 | 1.631 | 0 | 10 | CDAE | null | COCC1CC2(C1)CN([C@@]1(CN)CCC[C@@H](OC)C1)C2 | true | CCCC1CC2(C1)CC(C1(CC)CCCC(CC)C1)C2 | C1CCC(N2CC3(CCC3)C2)CC1 | 282.428 | 79.6564 | 1.6313 | 4 | 1 |
CO[C@]1(CN(C)[C@H]2CCCC(=O)[C@H]2C)CCOC1 | 2,066,225,060 | XLOITBMLWONFEG-OBJOEFQTSA-N | 255.358 | 1.481 | 0 | 10 | CDAE | null | CO[C@]1(CN(C)[C@H]2CCCC(=O)[C@H]2C)CCOC1 | true | CCC1(CC(C)C2CCCC(C)C2C)CCCC1 | O=C1CCCC(NCC2CCOC2)C1 | 255.358 | 69.616 | 1.4814 | 4 | 0 |
OCCO[C@H]1CCCN([C@H]2CCNC3(CCC3)C2)C1 | 2,126,880,586 | ITUQIAAVFDJAHZ-KBPBESRZSA-N | 268.401 | 1.134 | 0 | 10 | CDAE | null | OCCO[C@H]1CCCN([C@H]2CCNC3(CCC3)C2)C1 | true | CCCCC1CCCC(C2CCCC3(CCC3)C2)C1 | C1CCN(C2CCNC3(CCC3)C2)CC1 | 268.401 | 75.2395 | 1.1344 | 4 | 2 |
NCc1coc(OCc2cnn(CC(F)F)c2)n1 | 2,320,127,008 | IOMWBNQODVGZFB-UHFFFAOYSA-N | 258.228 | 1.174 | 0 | 10 | CDAE | null | NCc1coc(OCc2cnn(CC(F)F)c2)n1 | true | CCC1CCC(CCC2CCC(CC(C)C)C2)C1 | c1coc(OCc2cn[nH]c2)n1 | 258.228 | 56.9574 | 1.1739 | 6 | 1 |
NCc1cc(CN2CC[C@H](C(=O)O)C23CCCC3)no1 | 2,179,689,035 | JGWRXVZXNQWAQV-GFCCVEGCSA-N | 279.34 | 1.353 | 0 | 10 | CDAE | null | NCc1cc(CN2CC[C@H](C(=O)O)C23CCCC3)no1 | true | CCC1CCC(CC2CCC(C(C)C)C23CCCC3)C1 | c1cc(CN2CCCC23CCCC3)no1 | 279.34 | 71.7462 | 1.3526 | 5 | 2 |
CCN[C@H]1[C@@H](CN(C)Cc2ncnn2C)CCC1(C)C | 707,496,200 | PIYKIGILTURFGM-OCCSQVGLSA-N | 279.432 | 1.661 | 0 | 10 | CDAE | null | CCN[C@H]1[C@@H](CN(C)Cc2ncnn2C)CCC1(C)C | true | CCCC1C(CC(C)CC2CCCC2C)CCC1(C)C | c1n[nH]c(CNCC2CCCC2)n1 | 279.432 | 81.3067 | 1.6612 | 5 | 1 |
O=C(O)c1cccn2nc(C[C@@H]3CCCS3)nc12 | 257,963,250 | MEGBLBOCJPKYMF-QMMMGPOBSA-N | 263.322 | 1.866 | 0 | 10 | CDAE | null | O=C(O)c1cccn2nc(C[C@@H]3CCCS3)nc12 | true | CC(C)C1CCCC2CC(CC3CCCC3)CC21 | c1ccn2nc(CC3CCCS3)nc2c1 | 263.322 | 69.1303 | 1.8656 | 5 | 1 |
CN1CCC[C@H]1COc1cc(F)c(C(=O)O)cc1N | 2,229,087,936 | CGVBJGKAEPSQOJ-QMMMGPOBSA-N | 268.288 | 1.579 | 0 | 10 | CDAE | null | CN1CCC[C@H]1COc1cc(F)c(C(=O)O)cc1N | true | CC(C)C1CC(C)C(CCC2CCCC2C)CC1C | c1ccc(OCC2CCCN2)cc1 | 268.288 | 68.9187 | 1.5791 | 4 | 2 |
CN[C@H](C(=O)O)[C@@H](C)N1CCC[C@H](OC(F)(F)CF)C1 | 2,238,810,519 | CQUFNVWYDXCPMQ-UTLUCORTSA-N | 298.305 | 1.091 | 0 | 10 | CDAE | null | CN[C@H](C(=O)O)[C@@H](C)N1CCC[C@H](OC(F)(F)CF)C1 | true | CCC(C(C)C)C(C)C1CCCC(CC(C)(C)CC)C1 | C1CCNCC1 | 298.305 | 66.5475 | 1.0908 | 4 | 2 |
CN(CCNC(=O)[C@H]1[C@H](CN)C1(F)F)c1ccccc1 | 715,169,165 | WHJFXMWNFRPRJA-NWDGAFQWSA-N | 283.322 | 1.079 | 0 | 10 | CDAE | null | CN(CCNC(=O)[C@H]1[C@H](CN)C1(F)F)c1ccccc1 | true | CCC1C(C(C)CCCC(C)C2CCCCC2)C1(C)C | O=C(NCCNc1ccccc1)C1CC1 | 283.322 | 73.7031 | 1.079 | 3 | 2 |
CCOC(=O)c1cnn(C(N)=O)c1-c1ccccc1 | 75,896,548 | OQIMBMPOSUFONP-UHFFFAOYSA-N | 259.265 | 1.654 | 0 | 10 | CDAE | null | CCOC(=O)c1cnn(C(N)=O)c1-c1ccccc1 | true | CCCC(C)C1CCC(C(C)C)C1C1CCCCC1 | c1ccc(-c2ccn[nH]2)cc1 | 259.265 | 68.6009 | 1.6536 | 5 | 1 |
Cc1cn2c(n1)CN(C(=O)c1ccccc1F)CC2 | 363,704,824 | XOAALDZFADHFBU-UHFFFAOYSA-N | 259.284 | 1.987 | 0 | 10 | CDAE | null | Cc1cn2c(n1)CN(C(=O)c1ccccc1F)CC2 | true | CC1CC2CCC(C(C)C3CCCCC3C)CC2C1 | O=C(c1ccccc1)N1CCn2ccnc2C1 | 259.284 | 68.1045 | 1.98662 | 3 | 0 |
C[C@@](CC(F)(F)F)(NC(=O)NC[C@H]1CC12CC2)C(=O)O | 2,175,103,100 | CVNYWKBRZOBCPH-XCBNKYQSSA-N | 294.273 | 1.881 | 0 | 10 | CDAE | null | C[C@@](CC(F)(F)F)(NC(=O)NC[C@H]1CC12CC2)C(=O)O | true | CC(CCC1CC12CC2)CC(C)(CC(C)(C)C)C(C)C | C1CC12CC2 | 294.273 | 63.0212 | 1.8814 | 2 | 3 |
CCN=c1nc(NC2(C(F)(F)F)CCOCC2)s[nH]1 | 2,111,965,189 | LOXRSNUIIIPTEX-UHFFFAOYSA-N | 296.318 | 1.915 | 0 | 10 | CDAE | null | CCN=c1nc(NC2(C(F)(F)F)CCOCC2)s[nH]1 | true | CCCC1CCC(CC2(C(C)(C)C)CCCCC2)C1 | N=c1nc(NC2CCOCC2)s[nH]1 | 296.318 | 65.0304 | 1.9152 | 5 | 2 |
C[C@H]1CNC[C@H](C)C1(O[C@@H]1CCC[C@H]1F)C(=O)O | 2,311,289,930 | YWOYYKMIZUBMKK-UKKRHICBSA-N | 259.321 | 1.592 | 0 | 10 | CDAE | null | C[C@H]1CNC[C@H](C)C1(O[C@@H]1CCC[C@H]1F)C(=O)O | true | CC1CCCC1CC1(C(C)C)C(C)CCCC1C | C1CCC(OC2CCNCC2)C1 | 259.321 | 65.1845 | 1.5924 | 3 | 2 |
O=C(c1coc(C2CCC2)n1)N1CCOC[C@H]1CCO | 768,119,325 | CEJAXFFHYDVBHY-LLVKDONJSA-N | 280.324 | 1.166 | 0 | 10 | CDAE | null | O=C(c1coc(C2CCC2)n1)N1CCOC[C@H]1CCO | true | CCCC1CCCCC1C(C)C1CCC(C2CCC2)C1 | O=C(c1coc(C2CCC2)n1)N1CCOCC1 | 280.324 | 70.4413 | 1.1655 | 5 | 1 |
CCOC(=O)N1CCC(C[C@](C)(N)C(=O)O)CC1 | 1,951,994,383 | VRJWURACCWXAIX-LBPRGKRZSA-N | 258.318 | 1.047 | 0 | 10 | CDAE | null | CCOC(=O)N1CCC(C[C@](C)(N)C(=O)O)CC1 | true | CCCC(C)C1CCC(CC(C)(C)C(C)C)CC1 | C1CCNCC1 | 258.318 | 66.1642 | 1.047 | 4 | 2 |
CCc1nccn1CCCNc1nccn(C)c1=O | 2,103,639,469 | OPPMSRBTCGEXLR-UHFFFAOYSA-N | 261.329 | 1.041 | 0 | 10 | CDAE | null | CCc1nccn1CCCNc1nccn(C)c1=O | true | CCC1CCCC1CCCCC1CCCC(C)C1C | O=c1[nH]ccnc1NCCCn1ccnc1 | 261.329 | 74.1897 | 1.0414 | 6 | 1 |
CCNc1cccnc1C(=O)N1C[C@@H](O)C[C@H](F)C1 | 1,965,276,514 | BDJRCOARBFCVKP-UWVGGRQHSA-N | 267.304 | 1.058 | 0 | 10 | CDAE | null | CCNc1cccnc1C(=O)N1C[C@@H](O)C[C@H](F)C1 | true | CCCC1CCCCC1C(C)C1CC(C)CC(C)C1 | O=C(c1ccccn1)N1CCCCC1 | 267.304 | 69.824 | 1.0583 | 4 | 2 |
N[C@]1([C@H](O)c2cnc3ccccn23)C[C@H]2OCCC[C@@H]21 | 2,288,365,900 | FCNXGMFWDHKDHI-QMGNLALYSA-N | 273.336 | 1.264 | 0 | 10 | CDAE | null | N[C@]1([C@H](O)c2cnc3ccccn23)C[C@H]2OCCC[C@@H]21 | true | CC(C1CCC2CCCCC21)C1(C)CC2CCCCC21 | c1ccn2c(CC3CC4OCCCC34)cnc2c1 | 273.336 | 74.1512 | 1.2641 | 5 | 2 |
NC[C@H]1CC[C@H](C(F)(F)F)CN1CC1COCCOC1 | 2,187,994,440 | UZTZAOKYHIRVNL-NWDGAFQWSA-N | 296.333 | 1.251 | 0 | 10 | CDAE | null | NC[C@H]1CC[C@H](C(F)(F)F)CN1CC1COCCOC1 | true | CCC1CCC(C(C)(C)C)CC1CC1CCCCCC1 | C1CCN(CC2COCCOC2)CC1 | 296.333 | 68.3224 | 1.251 | 4 | 1 |
c1ccn2[nH]c(=NC[C@@]34CCCC[C@H]3OCC4)nc2c1 | 2,149,142,491 | HWWPOAZAVFPCSL-DOMZBBRYSA-N | 272.352 | 1.912 | 0 | 10 | CDAE | null | c1ccn2[nH]c(=NC[C@@]34CCCC[C@H]3OCC4)nc2c1 | true | C1CCC2CC(CCC34CCCCC3CCC4)CC2C1 | c1ccn2[nH]c(=NCC34CCCCC3OCC4)nc2c1 | 272.352 | 75.2307 | 1.9124 | 4 | 1 |
O=C(O)[C@H]1CCC[C@@H]1CNC(=O)N1CC2(F)CC1C2 | 2,111,363,749 | NFKGOWJDSXZAKG-PSHCNPEKSA-N | 270.304 | 1.383 | 0 | 10 | CDAE | null | O=C(O)[C@H]1CCC[C@@H]1CNC(=O)N1CC2(F)CC1C2 | true | CC(C)C1CCCC1CCC(C)C1CC2(C)CC1C2 | O=C(NCC1CCCC1)N1CC2CC1C2 | 270.304 | 65.4325 | 1.3832 | 2 | 2 |
C[C@]12C[C@H](C1)[C@H](COC(=O)CCCCCN)CO2 | 2,318,564,381 | XSNXOJOQJCHPFD-BZPMIXESSA-N | 255.358 | 1.864 | 0 | 10 | CDAE | null | C[C@]12C[C@H](C1)[C@H](COC(=O)CCCCCN)CO2 | true | CCCCCCC(C)CCC1CCC2(C)CC1C2 | C1CC2CC(C2)O1 | 255.358 | 69.0524 | 1.8638 | 4 | 1 |
C[C@@]12CNC[C@]1(CN1CCS[C@@H](C(F)(F)F)C1)C2 | 2,309,064,072 | ZHNJGERWKXWRSC-MXWKQRLJSA-N | 280.359 | 1.966 | 0 | 10 | CDAE | null | C[C@@]12CNC[C@]1(CN1CCS[C@@H](C(F)(F)F)C1)C2 | true | CC(C)(C)C1CCCC(CC23CCCC2(C)C3)C1 | C1CN(CC23CNCC2C3)CCS1 | 280.359 | 66.7677 | 1.9657 | 3 | 1 |
CCCN[C@H](CO)c1cccc(P(C)(C)=O)c1 | 1,950,120,678 | HLGXHVYSBCDLTF-CYBMUJFWSA-N | 255.298 | 1.968 | 0 | 10 | CDAE | null | CCCN[C@H](CO)c1cccc(P(C)(C)=O)c1 | true | CCCCC(CC)C1CCCC(C(C)(C)C)C1 | c1ccccc1 | 255.298 | 73.651 | 1.9676 | 3 | 2 |
CC1(C)[C@@H](C(=O)O)CCN1[C@H]1CCCNC12CC2 | 2,076,936,076 | RUBJSRADEVWZFR-MNOVXSKESA-N | 252.358 | 1.456 | 0 | 10 | CDAE | null | CC1(C)[C@@H](C(=O)O)CCN1[C@H]1CCCNC12CC2 | true | CC(C)C1CCC(C2CCCCC23CC3)C1(C)C | C1CNC2(CC2)C(N2CCCC2)C1 | 252.358 | 69.5175 | 1.4561 | 3 | 2 |
CC[C@@]1(C)OCCC[C@]1(NCCSCCO)C(=O)O | 2,350,974,034 | RASXPSRDTJBZPE-OLZOCXBDSA-N | 291.413 | 1.104 | 0 | 10 | CDAE | null | CC[C@@]1(C)OCCC[C@]1(NCCSCCO)C(=O)O | true | CCCCCCCC1(C(C)C)CCCCC1(C)CC | C1CCOCC1 | 291.413 | 76.6623 | 1.104 | 5 | 3 |
CN[C@@H](CC(=O)Nc1ncc(C(=O)O)s1)C(F)(F)F | 2,129,332,947 | CDGRENFDFUBYHB-YFKPBYRVSA-N | 297.258 | 1.32 | 0 | 10 | CDAE | null | CN[C@@H](CC(=O)Nc1ncc(C(=O)O)s1)C(F)(F)F | true | CCC(CC(C)CC1CCC(C(C)C)C1)C(C)(C)C | c1cscn1 | 297.258 | 61.2227 | 1.3202 | 5 | 3 |
CC(C)(SCc1nccn1C(F)F)[C@@H](N)C(=O)O | 232,028,929 | ZFDWRJXDGKIXGY-ZETCQYMHSA-N | 279.312 | 1.702 | 0 | 10 | CDAE | null | CC(C)(SCc1nccn1C(F)F)[C@@H](N)C(=O)O | true | CC(C)C1CCCC1CCC(C)(C)C(C)C(C)C | c1c[nH]cn1 | 279.312 | 64.4652 | 1.7019 | 5 | 2 |
CC(C)[C@H]1CN(C[C@@](N)(CO)C(C)(C)C)CCO1 | 2,086,394,812 | WFFZASXJCBQJLB-TZMCWYRMSA-N | 258.406 | 1.079 | 0 | 10 | CDAE | null | CC(C)[C@H]1CN(C[C@@](N)(CO)C(C)(C)C)CCO1 | true | CCC(C)(CC1CCCC(C(C)C)C1)C(C)(C)C | C1COCCN1 | 258.406 | 74.4772 | 1.0791 | 4 | 2 |
CCN(C)C[C@@H]1CCCCN1C(=O)CN(C)C(=O)C1CC1 | 1,397,267,885 | YAHODMJFRDRSLM-AWEZNQCLSA-N | 295.427 | 1.188 | 0 | 10 | CDAE | null | CCN(C)C[C@@H]1CCCCN1C(=O)CN(C)C(=O)C1CC1 | true | CCC(C)CC1CCCCC1C(C)CC(C)C(C)C1CC1 | O=C(NCC(=O)N1CCCCC1)C1CC1 | 295.427 | 82.884 | 1.1876 | 3 | 0 |
C[C@H](C[C@@](C)(C(=O)O)N1CC=CC[C@@H]1CO)C(F)F | 2,348,359,024 | NYQGVYKHXSTUPN-BREBYQMCSA-N | 277.311 | 1.744 | 0 | 10 | CDAE | null | C[C@H](C[C@@](C)(C(=O)O)N1CC=CC[C@@H]1CO)C(F)F | true | CCC1CCCCC1C(C)(CC(C)C(C)C)C(C)C | C1=CCNCC1 | 277.311 | 67.1626 | 1.7438 | 3 | 2 |
COc1ncc(C)cc1C(=O)[C@H]1CN2CCC[C@@H]2CO1 | 2,155,458,522 | GNQWSFNTFFKVGL-DGCLKSJQSA-N | 276.336 | 1.445 | 0 | 10 | CDAE | null | COc1ncc(C)cc1C(=O)[C@H]1CN2CCC[C@@H]2CO1 | true | CCC1CCC(C)CC1C(C)C1CCC2CCCC2C1 | O=C(c1cccnc1)C1CN2CCCC2CO1 | 276.336 | 74.1915 | 1.44452 | 5 | 0 |
CO[C@@H](C(=O)O)C1CN(C(=O)N2[C@H]3CCC[C@@H]2CC3)C1 | 2,172,371,311 | LIPYTQWLSQEJJQ-GRYCIOLGSA-N | 282.34 | 1.155 | 0 | 10 | CDAE | null | CO[C@@H](C(=O)O)C1CN(C(=O)N2[C@@H]3CCC[C@H]2CC3)C1 | false | CCC(C(C)C)C1CC(C(C)C2C3CCCC2CC3)C1 | O=C(N1CCC1)N1C2CCCC1CC2 | 282.34 | 71.3918 | 1.1547 | 3 | 1 |
C[C@]1([C@H](O)[C@@H]2CCO[C@]3(CCSC3)C2)COCCO1 | 1,908,391,813 | FNQTZADISVQDRX-AAVRWANBSA-N | 288.409 | 1.455 | 0 | 10 | CDAE | null | C[C@]1([C@H](O)[C@@H]2CCO[C@]3(CCSC3)C2)COCCO1 | true | CC(C1CCCC2(CCCC2)C1)C1(C)CCCCC1 | C1COC(CC2CCOC3(CCSC3)C2)CO1 | 288.409 | 74.5318 | 1.4551 | 5 | 1 |
NN[C@@H](C[C@@H]1CCOc2ccccc21)[C@@H]1CCOC1 | 97,554,280 | NQSVUXHOGXPJNX-SCRDCRAPSA-N | 262.353 | 1.811 | 0 | 10 | CDAE | null | NN[C@@H](C[C@@H]1CCOc2ccccc21)[C@@H]1CCOC1 | true | CCC(CC1CCCC2CCCCC21)C1CCCC1 | c1ccc2c(c1)OCCC2CCC1CCOC1 | 262.353 | 73.9491 | 1.8112 | 4 | 2 |
COCc1nnc([C@H](O)[C@@]2(COC)CCCCO2)s1 | 2,139,958,391 | YSILZZRIXUNHPY-JQWIXIFHSA-N | 288.369 | 1.304 | 0 | 10 | CDAE | null | COCc1nnc([C@H](O)[C@@]2(COC)CCCCO2)s1 | true | CCCC1CCC(C(C)C2(CCC)CCCCC2)C1 | c1nnc(CC2CCCCO2)s1 | 288.369 | 69.9918 | 1.3036 | 7 | 1 |
COc1cc(OC)cc(N2C[C@H]3CC[C@]3(CN)C2)c1 | 2,136,675,632 | BBTNFLRESSNSSV-ABAIWWIYSA-N | 262.353 | 1.879 | 0 | 10 | CDAE | null | COc1cc(OC)cc(N2C[C@H]3CC[C@]3(CN)C2)c1 | true | CCC1CC(CC)CC(C2CC3CCC3(CC)C2)C1 | c1ccc(N2CC3CCC3C2)cc1 | 262.353 | 75.9704 | 1.8789 | 4 | 1 |
C[C@@H](CNC(=O)[C@H]1CCN[C@H](C)C1)OC(C)(C)C | 2,072,120,488 | FRIVZVIYLYGWBF-WOPDTQHZSA-N | 256.39 | 1.694 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](C(=O)NC[C@H](C)OC(C)(C)C)CCN1 | false | CC1CCCC(C(C)CCC(C)CC(C)(C)C)C1 | C1CCNCC1 | 256.39 | 73.4984 | 1.6943 | 3 | 2 |
COCCN(C[C@H]1CC2(CCOCC2)CO1)C(C)C | 2,087,216,409 | QHSJCBDYBLMYLG-CQSZACIVSA-N | 271.401 | 1.929 | 0 | 10 | CDAE | null | COCCN(C[C@H]1CC2(CCOCC2)CO1)C(C)C | true | CCCCC(CC1CCC2(CCCCC2)C1)C(C)C | C1CC2(CCO1)CCOC2 | 271.401 | 75.428 | 1.9289 | 4 | 0 |
C[C@@H]1C[C@@H]1CNC(=O)c1ccoc1C1(O)CCOCC1 | 798,160,184 | FHTSOTKCNKLPEE-GHMZBOCLSA-N | 279.336 | 1.663 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]1CNC(=O)c1ccoc1C1(O)CCOCC1 | true | CC1CC1CCC(C)C1CCCC1C1(C)CCCCC1 | O=C(NCC1CC1)c1ccoc1C1CCOCC1 | 279.336 | 72.262 | 1.6634 | 4 | 2 |
CCCOc1cc(N(OC)[C@@H]2CCNC2)c(N)cc1F | 2,191,787,666 | IJIPGPXBGUDSQW-SNVBAGLBSA-N | 283.347 | 1.926 | 0 | 10 | CDAE | null | CCCOc1cc(N(OC)[C@@H]2CCNC2)c(N)cc1F | true | CCCCC1CC(C(CC)C2CCCC2)C(C)CC1C | c1ccc(NC2CCNC2)cc1 | 283.347 | 77.3611 | 1.9264 | 5 | 2 |
CC1([C@@H](CN)NC(=O)[C@H]2CC[C@@H]3[C@H]2C3(F)F)CC1 | 2,308,649,522 | QXRDROYUTAEYFK-JLIMGVALSA-N | 258.312 | 1.521 | 0 | 10 | CDAE | null | CC1([C@@H](CN)NC(=O)[C@H]2CC[C@@H]3[C@H]2C3(F)F)CC1 | true | CCC(CC(C)C1CCC2C1C2(C)C)C1(C)CC1 | O=C(NCC1CC1)C1CCC2CC21 | 258.312 | 62.9771 | 1.5213 | 2 | 2 |
O=C(O)c1cnc(N[C@]23CCC[C@H](CNC2)C3)nc1 | 2,333,128,133 | LKFLTDFFMBKWRG-ZANVPECISA-N | 262.313 | 1.119 | 0 | 10 | CDAE | null | O=C(O)c1cnc(N[C@]23CCC[C@H](CNC2)C3)nc1 | true | CC(C)C1CCC(CC23CCCC(CCC2)C3)CC1 | c1cnc(NC23CCCC(CNC2)C3)nc1 | 262.313 | 70.1727 | 1.1189 | 5 | 3 |
Cc1nnccc1C(=O)N[C@@H](CN)CC(C)(C)C | 701,841,599 | YUBWUZHPJXYVMO-SNVBAGLBSA-N | 250.346 | 1.278 | 0 | 10 | CDAE | null | Cc1nnccc1C(=O)N[C@@H](CN)CC(C)(C)C | true | CCC(CC(C)C1CCCCC1C)CC(C)(C)C | c1ccnnc1 | 250.346 | 71.1496 | 1.27832 | 4 | 2 |
COC(=O)c1cn(C[C@@]2(C)COCCO2)cc1C | 2,053,873,313 | ZHMJEHKHJAPVEB-ZDUSSCGKSA-N | 253.298 | 1.389 | 0 | 10 | CDAE | null | COC(=O)c1cn(C[C@@]2(C)COCCO2)cc1C | true | CCC(C)C1CC(CC2(C)CCCCC2)CC1C | c1ccn(CC2COCCO2)c1 | 253.298 | 65.6845 | 1.38862 | 5 | 0 |
CCS[C@H]1CCCN(C[C@@]23CN[C@@H](CO2)C3)C1 | 1,941,878,742 | RNYXIQLZYHFITA-FRRDWIJNSA-N | 256.415 | 1.335 | 0 | 10 | CDAE | null | CCS[C@H]1CCCN(C[C@@]23CN[C@@H](CO2)C3)C1 | true | CCCC1CCCC(CC23CCC(CC2)C3)C1 | C1CCN(CC23CNC(CO2)C3)CC1 | 256.415 | 72.6847 | 1.3348 | 4 | 1 |
CCN=c1nc(C)nc(OC[C@@H]2CC23CCCC3)[nH]1 | 1,897,046,628 | NHMCPAPENMTWSI-NSHDSACASA-N | 262.357 | 1.993 | 0 | 10 | CDAE | null | CCN=c1nc(C)nc(OC[C@@H]2CC23CCCC3)[nH]1 | true | CCCC1CC(C)CC(CCC2CC23CCCC3)C1 | N=c1ncnc(OCC2CC23CCCC3)[nH]1 | 262.357 | 71.7267 | 1.99282 | 4 | 1 |
CN[C@H](C1CC(C2CC2)C1)[C@H](O)c1cnc(C)nc1 | 2,121,524,985 | WOENUGQBJHMNRY-BBNOBNGHSA-N | 261.369 | 1.843 | 0 | 10 | CDAE | null | CN[C@H](C1CC(C2CC2)C1)[C@H](O)c1cnc(C)nc1 | true | CCC(C1CC(C2CC2)C1)C(C)C1CCC(C)CC1 | c1ncc(CCC2CC(C3CC3)C2)cn1 | 261.369 | 73.5145 | 1.84262 | 4 | 2 |
Cc1c(C(N)=S)ccc(=O)n1C[C@H]1CCC[C@@H](O)C1 | 378,920,825 | OZJSOXUAKGRRBY-WDEREUQCSA-N | 280.393 | 1.342 | 0 | 10 | CDAE | null | Cc1c(C(N)=S)ccc(=O)n1C[C@H]1CCC[C@@H](O)C1 | true | CC1CCCC(CC2C(C)CCC(C(C)C)C2C)C1 | O=c1ccccn1CC1CCCCC1 | 280.393 | 79.2912 | 1.34202 | 4 | 2 |
CC[C@H](O)CN(CC)C(=O)[C@@H]1NCC[C@H]2CCCC[C@H]21 | 2,162,904,735 | ZTEFDKPXPHYUSK-LXTVHRRPSA-N | 282.428 | 1.774 | 0 | 10 | CDAE | null | CC[C@H](O)CN(CC)C(=O)[C@@H]1NCC[C@H]2CCCC[C@H]21 | true | CCC(C)CC(CC)C(C)C1CCCC2CCCCC21 | C1CCC2CNCCC2C1 | 282.428 | 80.4075 | 1.7741 | 3 | 2 |
C[C@@H]1CC[C@H](N2CCOC[C@@H]2C(F)(F)F)CN1 | 1,945,218,752 | XWEYUHZAXVWENJ-KXUCPTDWSA-N | 252.28 | 1.39 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](N2CCOC[C@@H]2C(F)(F)F)CN1 | true | CC1CCC(C2CCCCC2C(C)(C)C)CC1 | C1CNCC(N2CCOCC2)C1 | 252.28 | 57.8547 | 1.39 | 3 | 1 |
CC[C@@](COC)(NC(=O)OC(C)(C)C)[C@@H](COC)NC | 407,070,879 | LTFHWOUCYMMVJI-RISCZKNCSA-N | 290.404 | 1.541 | 0 | 10 | CDAE | null | CC[C@@](COC)(NC(=O)OC(C)(C)C)[C@@H](COC)NC | true | CCCC(CC)C(CC)(CCC)CC(C)CC(C)(C)C | 290.404 | 78.9914 | 1.5407 | 5 | 2 | |
CC1(C)CC([C@H](N)C(=O)N2CCC[C@H](C(=O)O)C2)C1 | 1,924,161,764 | QYQJIXLGIDRALC-ONGXEEELSA-N | 268.357 | 1.073 | 0 | 10 | CDAE | null | CC1(C)CC([C@H](N)C(=O)N2CCC[C@H](C(=O)O)C2)C1 | true | CC(C)C1CCCC(C(C)C(C)C2CC(C)(C)C2)C1 | O=C(CC1CCC1)N1CCCCC1 | 268.357 | 71.4202 | 1.0731 | 3 | 2 |
CCO[C@@H]1COCC[C@@H]1CC(=O)NOCc1cccnc1 | 866,861,963 | ADOOWNOXDPOOGF-ZIAGYGMSSA-N | 294.351 | 1.461 | 0 | 10 | CDAE | null | CCO[C@@H]1COCC[C@@H]1CC(=O)NOCc1cccnc1 | true | CCCC1CCCCC1CC(C)CCCC1CCCCC1 | O=C(CC1CCOCC1)NOCc1cccnc1 | 294.351 | 76.1257 | 1.4611 | 5 | 1 |
CCCNCC1(N2C[C@H](C)OC[C@H]2C)CCOCC1 | 692,259,172 | YBHAHXBDARKLLC-KGLIPLIRSA-N | 270.417 | 1.644 | 0 | 10 | CDAE | null | CCCNCC1(N2C[C@H](C)OC[C@H]2C)CCOCC1 | true | CCCCCC1(C2CC(C)CCC2C)CCCCC1 | C1CC(N2CCOCC2)CCO1 | 270.417 | 77.5267 | 1.6444 | 4 | 1 |
Cc1ccc(OCC[C@@H]2CCS(=O)(=O)C2)c(C(=O)O)c1 | 696,799,486 | RALSXENWZHXCNE-LLVKDONJSA-N | 298.36 | 1.897 | 0 | 10 | CDAE | null | Cc1ccc(OCC[C@@H]2CCS(=O)(=O)C2)c(C(=O)O)c1 | true | CC1CCC(CCCC2CCC(C)(C)C2)C(C(C)C)C1 | O=S1(=O)CCC(CCOc2ccccc2)C1 | 298.36 | 75.0111 | 1.89682 | 4 | 1 |
N[C@@H](c1nccn2nccc12)[C@@](O)(C1CC1)C(F)(F)F | 2,197,851,268 | CFYBBVCVUQWFGI-QWRGUYRKSA-N | 286.257 | 1.433 | 0 | 10 | CDAE | null | N[C@@H](c1nccn2nccc12)[C@@](O)(C1CC1)C(F)(F)F | true | CC(C1CCCC2CCCC21)C(C)(C1CC1)C(C)(C)C | c1cn2nccc2c(CCC2CC2)n1 | 286.257 | 63.6442 | 1.4325 | 5 | 2 |
C[C@H](OC(=O)[C@]1(N)CCN(Cc2ccccc2)C1)C(F)F | 2,241,786,837 | DOUZGNKWNYVJCC-NHYWBVRUSA-N | 298.333 | 1.787 | 0 | 10 | CDAE | null | C[C@H](OC(=O)[C@]1(N)CCN(Cc2ccccc2)C1)C(F)F | true | CC(C)C(C)CC(C)C1(C)CCC(CC2CCCCC2)C1 | c1ccc(CN2CCCC2)cc1 | 298.333 | 74.8124 | 1.7866 | 4 | 1 |
O=C(OC[C@@H]1CCc2ccccc2C1)[C@H]1COCCO1 | 781,660,815 | OQGYVEQIEDBNTG-IUODEOHRSA-N | 276.332 | 1.75 | 0 | 10 | CDAE | null | O=C(OC[C@@H]1CCc2ccccc2C1)[C@H]1COCCO1 | true | CC(CCC1CCC2CCCCC2C1)C1CCCCC1 | O=C(OCC1CCc2ccccc2C1)C1COCCO1 | 276.332 | 73.475 | 1.7501 | 4 | 0 |
FC(F)Oc1ccc(NC[C@@]23CN[C@@H](CO2)C3)nc1 | 2,089,417,894 | BQEOJQSIJDBTDT-PRHODGIISA-N | 271.267 | 1.226 | 0 | 10 | CDAE | null | FC(F)Oc1ccc(NC[C@@]23CN[C@@H](CO2)C3)nc1 | true | CC(C)CC1CCC(CCC23CCC(CC2)C3)CC1 | c1ccc(NCC23CNC(CO2)C3)nc1 | 271.267 | 64.4494 | 1.2258 | 5 | 2 |
C[C@H]1C[C@@H](CC(=O)O)CN1C(=O)[C@H]1CC[C@H](CN)CC1 | 2,285,417,406 | YBXVPNJEHPMREO-CYDGBPFRSA-N | 282.384 | 1.463 | 0 | 10 | CDAE | null | C[C@H]1C[C@@H](CC(=O)O)CN1C(=O)[C@H]1CC[C@H](CN)CC1 | true | CCC1CCC(C(C)C2CC(CC(C)C)CC2C)CC1 | O=C(C1CCCCC1)N1CCCC1 | 282.384 | 76.0372 | 1.4632 | 3 | 2 |
CCN(C)c1cnn(C[C@H](N)C2(C)CCC2)c(=O)c1 | 2,138,937,213 | GPZZEHWSFVNJSV-LBPRGKRZSA-N | 264.373 | 1.217 | 0 | 10 | CDAE | null | CCN(C)c1cnn(C[C@H](N)C2(C)CCC2)c(=O)c1 | true | CCC(C)C1CCC(CC(C)C2(C)CCC2)C(C)C1 | O=c1cccnn1CCC1CCC1 | 264.373 | 77.3744 | 1.2169 | 5 | 1 |
CC1CC(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1 | 2,153,829,109 | GYUANNAHFIZUON-GDKBPFBDSA-N | 297.376 | 1.4 | 0 | 10 | CDAE | null | CC1CC(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1 | true | CC1CC(C(C)(C)CC(CC2CCCCC2)C(C)C)C1 | O=S(=O)(NCCc1ccccc1)C1CCC1 | 297.376 | 75.8113 | 1.4002 | 3 | 2 |
CCc1nc(C(=O)OC)c(-c2nc(C)no2)s1 | 259,684,619 | KWUWTDPJHDBFOA-UHFFFAOYSA-N | 253.283 | 1.851 | 0 | 10 | CDAE | null | CCc1nc(C(=O)OC)c(-c2nc(C)no2)s1 | true | CCC1CC(C(C)CC)C(C2CCC(C)C2)C1 | c1noc(-c2cncs2)n1 | 253.283 | 60.8605 | 1.85052 | 7 | 0 |
CC[C@H]1SC[C@@H](C(=O)O)N1C(=O)C1CC(F)C1 | 1,944,021,571 | SUZVGHLWEKNMMM-ABIFROTESA-N | 261.318 | 1.499 | 0 | 10 | CDAE | null | CC[C@H]1SC[C@@H](C(=O)O)N1C(=O)C1CC(F)C1 | true | CCC1CCC(C(C)C)C1C(C)C1CC(C)C1 | O=C(C1CCC1)N1CCSC1 | 261.318 | 62.4268 | 1.4992 | 3 | 1 |
C[C@@H]1CN(c2ccc(C(=O)O)s2)C[C@@H](C)N1C | 127,668,262 | TXHQDMOWOQHKRT-RKDXNWHRSA-N | 254.355 | 1.975 | 0 | 10 | CDAE | null | C[C@@H]1CN(c2ccc(C(=O)O)s2)C[C@@H](C)N1C | true | CC(C)C1CCC(C2CC(C)C(C)C(C)C2)C1 | c1csc(N2CCNCC2)c1 | 254.355 | 70.1783 | 1.9751 | 4 | 1 |
CN1CCC[C@H](NC2CC([C@@H]3CCOC3)C2)C1=O | 2,033,831,903 | YSZUUYNXQYJORV-XVSSEFHLSA-N | 252.358 | 1.012 | 0 | 10 | CDAE | null | CN1CCC[C@H](NC2CC([C@@H]3CCOC3)C2)C1=O | true | CC1CCCC(CC2CC(C3CCCC3)C2)C1C | O=C1NCCCC1NC1CC(C2CCOC2)C1 | 252.358 | 69.2327 | 1.0119 | 3 | 1 |
C[C@@H]1CCCN(C(=O)Cc2cccc(O)c2)[C@H]1CCN | 404,288,447 | JHFJPNRPCMKTOP-DOMZBBRYSA-N | 276.38 | 1.911 | 0 | 10 | CDAE | null | C[C@@H]1CCCN(C(=O)Cc2cccc(O)c2)[C@H]1CCN | true | CCCC1C(C)CCCC1C(C)CC1CCCC(C)C1 | O=C(Cc1ccccc1)N1CCCCC1 | 276.38 | 79.3812 | 1.9106 | 3 | 2 |
CCOC(=O)C(C(=O)OCC)[C@H](N)[C@@H]1CCC[C@@H]1C | 1,927,345,318 | RPYGATOATDIZKD-HOSYDEDBSA-N | 271.357 | 1.492 | 0 | 10 | CDAE | null | CCOC(=O)C(C(=O)OCC)[C@H](N)[C@@H]1CCC[C@@H]1C | true | CCCC(C)C(C(C)CCC)C(C)C1CCCC1C | C1CCCC1 | 271.357 | 71.2364 | 1.4923 | 5 | 1 |
C[C@H](NC(=O)[C@@H]1CCC[C@@H](F)C1)c1nnc2n1CCC2 | 424,615,396 | XUZNQEUWJGXDMH-HBNTYKKESA-N | 280.347 | 1.93 | 0 | 10 | CDAE | null | C[C@H](NC(=O)[C@@H]1CCC[C@@H](F)C1)c1nnc2n1CCC2 | true | CC1CCCC(C(C)CC(C)C2CCC3CCCC32)C1 | O=C(NCc1nnc2n1CCC2)C1CCCCC1 | 280.347 | 71.7547 | 1.9298 | 4 | 1 |
CC(=O)NC[C@@H](C1CC1)N(C)C(=O)CCCCN(C)C | 1,287,530,386 | DGAFSFKSBMGLBH-AWEZNQCLSA-N | 283.416 | 1.091 | 0 | 10 | CDAE | null | CC(=O)NC[C@@H](C1CC1)N(C)C(=O)CCCCN(C)C | true | CC(C)CCCCC(C)C(C)C(CCC(C)C)C1CC1 | C1CC1 | 283.416 | 80.3707 | 1.0914 | 3 | 1 |
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