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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCN[C@H]([C@H]1CCCN(CC)S1(=O)=O)C(F)(F)CC | 2,089,463,468 | YONFCVPQPCVXHL-GHMZBOCLSA-N | 298.399 | 1.824 | 0 | 10 | CDAE | null | CCN[C@H]([C@H]1CCCN(CC)S1(=O)=O)C(F)(F)CC | true | CCCC(C1CCCC(CC)C1(C)C)C(C)(C)CC | O=S1(=O)CCCCN1 | 298.399 | 71.8915 | 1.8239 | 3 | 1 |
COCCN(CCOC)CCC(C)(C)C(N)=S | 87,590,981 | OTQKUMXKANLDSJ-UHFFFAOYSA-N | 262.419 | 1.284 | 0 | 10 | CDAE | null | COCCN(CCOC)CCC(C)(C)C(N)=S | true | CCCCC(CCCC)CCC(C)(C)C(C)C | 262.419 | 75.3754 | 1.2836 | 4 | 1 | |
CCn1cc(S(=O)(=O)NC(C)(C)C)cc1CNC | 88,976,558 | DSYHQNXGIUAMJG-UHFFFAOYSA-N | 273.402 | 1.304 | 0 | 10 | CDAE | null | CCn1cc(S(=O)(=O)NC(C)(C)C)cc1CNC | true | CCCC1CC(C(C)(C)CC(C)(C)C)CC1CC | c1cc[nH]c1 | 273.402 | 72.9442 | 1.3042 | 4 | 2 |
CN1CC[C@@H]2[C@H](CCCN2C[C@H](N)COC(C)(C)C)C1 | 2,171,235,693 | XXHCTQHUWVDKLY-QLFBSQMISA-N | 283.46 | 1.545 | 0 | 10 | CDAE | null | CN1CC[C@@H]2[C@H](CCCN2C[C@H](N)COC(C)(C)C)C1 | true | CC1CCC2C(CCCC2CC(C)CCC(C)(C)C)C1 | C1CNC2CCNCC2C1 | 283.46 | 83.8794 | 1.5449 | 4 | 1 |
CN(C[C@@H]1C(=O)C[C@@H]2[C@H]1C2(C)C)CC(F)(F)CO | 2,033,566,509 | DGKXTPPZIWVAMP-KKZNHRDASA-N | 261.312 | 1.407 | 0 | 10 | CDAE | null | CN(C[C@@H]1C(=O)C[C@@H]2[C@H]1C2(C)C)CC(F)(F)CO | true | CCC(C)(C)CC(C)CC1C(C)CC2C1C2(C)C | O=C1CC2CC2C1 | 261.312 | 63.4048 | 1.407 | 3 | 1 |
COCCC1(CNc2nc(N)nc(C(C)C)n2)CC1 | 311,904,224 | YRIHCRVCEPOLRV-UHFFFAOYSA-N | 265.361 | 1.806 | 0 | 10 | CDAE | null | COCCC1(CNc2nc(N)nc(C(C)C)n2)CC1 | true | CCCCC1(CCC2CC(C)CC(C(C)C)C2)CC1 | c1ncnc(NCC2CC2)n1 | 265.361 | 74.9781 | 1.8058 | 6 | 2 |
Cc1cc(N2CCO[C@H]3CCCC[C@H]32)cc(CN)n1 | 308,258,959 | XHEZVNYHKAXSLY-CABCVRRESA-N | 261.369 | 1.997 | 0 | 10 | CDAE | null | Cc1cc(N2CCO[C@H]3CCCC[C@H]32)cc(CN)n1 | true | CCC1CC(C)CC(C2CCCC3CCCCC32)C1 | c1cc(N2CCOC3CCCCC32)ccn1 | 261.369 | 76.2074 | 1.99652 | 4 | 1 |
CCOc1ccncc1[C@H](N)c1cnc2n1CCOC2 | 2,154,584,564 | NQPGWFSWVQPZPF-AWEZNQCLSA-N | 274.324 | 1.255 | 0 | 10 | CDAE | null | CCOc1ccncc1[C@H](N)c1cnc2n1CCOC2 | true | CCCC1CCCCC1C(C)C1CCC2CCCCC21 | c1cncc(Cc2cnc3n2CCOC3)c1 | 274.324 | 73.3194 | 1.2551 | 6 | 1 |
COc1ccc(C(=O)N2NC(=O)C[C@H]2c2ccccc2)nn1 | 1,434,428,784 | JINYTUDJYNXMEJ-LBPRGKRZSA-N | 298.302 | 1.104 | 0 | 10 | CDAE | null | COc1ccc(C(=O)N2NC(=O)C[C@H]2c2ccccc2)nn1 | true | CCC1CCC(C(C)C2CC(C)CC2C2CCCCC2)CC1 | O=C1CC(c2ccccc2)N(C(=O)c2cccnn2)N1 | 298.302 | 76.6962 | 1.1036 | 5 | 1 |
Cc1cscc1C(=O)[C@]1(O)[C@H]2CCN[C@@H]2C1(C)C | 2,055,773,863 | FYNUPPCZPSJACH-COPLHBTASA-N | 265.378 | 1.988 | 0 | 10 | CDAE | null | Cc1cscc1C(=O)[C@]1(O)[C@H]2CCN[C@@H]2C1(C)C | true | CC1CCCC1C(C)C1(C)C2CCCC2C1(C)C | O=C(c1ccsc1)C1CC2NCCC21 | 265.378 | 72.015 | 1.98822 | 4 | 2 |
COC(=O)c1ccc(N(C)Cc2cnn(C)c2Cl)nc1 | 2,177,333,996 | YZJJQRBRMSXQPS-UHFFFAOYSA-N | 294.742 | 1.892 | 0 | 10 | CDAE | null | COC(=O)c1ccc(N(C)Cc2cnn(C)c2Cl)nc1 | true | CCC(C)C1CCC(C(C)CC2CCC(C)C2C)CC1 | c1ccc(NCc2cn[nH]c2)nc1 | 294.742 | 75.9015 | 1.8915 | 6 | 0 |
CO[C@H]1CC(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)C[C@@H]1OC | 2,310,604,863 | NZOGREZVBVCDPU-BNDIWNMDSA-N | 254.326 | 1.563 | 0 | 10 | CDAE | null | CO[C@H]1CC(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)C[C@@H]1OC | true | CCC1CC(C(C)C2CC3CCC2C3)CC1CC | O=C(C1CCCC1)C1CC2CCC1O2 | 254.326 | 65.327 | 1.563 | 4 | 0 |
c1cc2c(cc1-c1nc([C@H]3COCCN3)no1)CCC2 | 135,929,813 | LCTFPXYEZBXVAO-CYBMUJFWSA-N | 271.32 | 1.886 | 0 | 10 | CDAE | null | c1cc2c(cc1-c1nc([C@H]3COCCN3)no1)CCC2 | true | C1CCC(C2CCC(C3CCC4CCCC4C3)C2)CC1 | c1cc2c(cc1-c1nc(C3COCCN3)no1)CCC2 | 271.32 | 73.3217 | 1.8862 | 5 | 1 |
C[C@@H]1CC[C@H]([C@H](N)[C@H](O)CCCOCC(F)(F)F)O1 | 2,116,038,018 | XYAUVLAXRPHNJS-GWOFURMSSA-N | 285.306 | 1.601 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H]([C@H](N)[C@H](O)CCCOCC(F)(F)F)O1 | true | CC1CCC(C(C)C(C)CCCCCC(C)(C)C)C1 | C1CCOC1 | 285.306 | 63.6592 | 1.6012 | 4 | 2 |
Cn1cnc([C@@H](OCCN)c2ccc(C3CC3)s2)n1 | 2,276,601,228 | PJBWXOMFGYJQEI-LBPRGKRZSA-N | 278.381 | 1.819 | 0 | 10 | CDAE | null | Cn1cnc([C@@H](OCCN)c2ccc(C3CC3)s2)n1 | true | CCCCC(C1CCC(C)C1)C1CCC(C2CC2)C1 | c1nc(Cc2ccc(C3CC3)s2)n[nH]1 | 278.381 | 74.1464 | 1.8187 | 6 | 1 |
CN[C@H]1CCCN([C@@H]2CCC3(CCOCC3)C2)C1=O | 2,103,494,669 | GDEAMMUMZIITIQ-OLZOCXBDSA-N | 266.385 | 1.546 | 0 | 10 | CDAE | null | CN[C@H]1CCCN([C@@H]2CCC3(CCOCC3)C2)C1=O | true | CCC1CCCC(C2CCC3(CCCCC3)C2)C1C | O=C1CCCCN1C1CCC2(CCOCC2)C1 | 266.385 | 73.9197 | 1.5461 | 3 | 1 |
CC1(C)C[C@H](O)CCN1c1cn2c(n1)COCC2 | 2,219,550,331 | OBNIRWKXXUDSJE-SNVBAGLBSA-N | 251.33 | 1.153 | 0 | 10 | CDAE | null | CC1(C)C[C@H](O)CCN1c1cn2c(n1)COCC2 | true | CC1CCC(C2CC3CCCCC3C2)C(C)(C)C1 | c1c(N2CCCCC2)nc2n1CCOC2 | 251.33 | 68.5488 | 1.153 | 5 | 1 |
CC(C)n1nnnc1CNc1cccc(C[S@@](C)=O)c1 | 179,857,580 | VQJRQPHZVVFEAF-HXUWFJFHSA-N | 293.396 | 1.745 | 0 | 10 | CDAE | null | CC(C)n1nnnc1CNc1cccc(C[S@@](C)=O)c1 | true | CC(C)CC1CCCC(CCC2CCCC2C(C)C)C1 | c1ccc(NCc2nnn[nH]2)cc1 | 293.396 | 79.7411 | 1.7446 | 6 | 1 |
Cc1ccc(C(=O)[C@@H](C)N(C)CCOCCO)cc1C | 312,398,549 | LUFYWWATHSFZHE-CQSZACIVSA-N | 279.38 | 1.815 | 0 | 10 | CDAE | null | Cc1ccc(C(=O)[C@@H](C)N(C)CCOCCO)cc1C | true | CCCCCCC(C)C(C)C(C)C1CCC(C)C(C)C1 | c1ccccc1 | 279.38 | 80.2433 | 1.81534 | 4 | 1 |
CC(C)[C@@H](CCO)NC(=O)[C@H]1C(F)(F)C12CCC2 | 1,964,914,594 | LMWVGSBOBIOYOQ-NXEZZACHSA-N | 261.312 | 1.945 | 0 | 10 | CDAE | null | CC(C)[C@@H](CCO)NC(=O)[C@H]1C(F)(F)C12CCC2 | true | CCCC(CC(C)C1C(C)(C)C12CCC2)C(C)C | C1CC2(C1)CC2 | 261.312 | 63.1925 | 1.945 | 2 | 2 |
CCN[C@@](C)(CCN(C)CC[C@@H]1CCO1)C(=O)OCC | 2,296,044,515 | GSEJBYRITUSZCO-HIFRSBDPSA-N | 286.416 | 1.419 | 0 | 10 | CDAE | null | CCN[C@@](C)(CCN(C)CC[C@@H]1CCO1)C(=O)OCC | true | CCCC(C)C(C)(CCC)CCC(C)CCC1CCC1 | C1COC1 | 286.416 | 79.8027 | 1.4186 | 5 | 1 |
CN(CCN1CCOCC1)C[C@H](F)C1CCCC1 | 2,057,997,943 | OJWMOFIONKXBIU-AWEZNQCLSA-N | 258.381 | 1.779 | 0 | 10 | CDAE | null | CN(CCN1CCOCC1)C[C@H](F)C1CCCC1 | true | CC(CCC1CCCCC1)CC(C)C1CCCC1 | C1CCC(CCNCCN2CCOCC2)C1 | 258.381 | 71.61 | 1.7787 | 3 | 0 |
Cc1cccc(COn2cc(C(=O)O)ccc2=O)c1 | 41,670,845 | OKICNVAGQFSKNZ-UHFFFAOYSA-N | 259.261 | 1.484 | 0 | 10 | CDAE | null | Cc1cccc(COn2cc(C(=O)O)ccc2=O)c1 | true | CC1CCCC(CCC2CC(C(C)C)CCC2C)C1 | O=c1ccccn1OCc1ccccc1 | 259.261 | 69.1243 | 1.48372 | 4 | 1 |
C[C@H](NCC1(CN(C)C)CCCCC1)[C@@H]1CNCCO1 | 2,164,945,081 | MTDJMILFQXKWTJ-GJZGRUSLSA-N | 283.46 | 1.465 | 0 | 10 | CDAE | null | C[C@H](NCC1(CN(C)C)CCCCC1)[C@@H]1CNCCO1 | true | CC(C)CC1(CCC(C)C2CCCCC2)CCCCC1 | C1CCC(CNCC2CNCCO2)CC1 | 283.46 | 84.1464 | 1.465 | 4 | 2 |
COC1(c2noc(CC3CNC3)n2)CCCCC1 | 158,299,663 | OJQOWBVIUDRYHX-UHFFFAOYSA-N | 251.33 | 1.637 | 0 | 10 | CDAE | null | COC1(c2noc(CC3CNC3)n2)CCCCC1 | true | CCC1(C2CCC(CC3CCC3)C2)CCCCC1 | C1CCC(c2noc(CC3CNC3)n2)CC1 | 251.33 | 66.1337 | 1.6373 | 5 | 1 |
CC(C)(C)[C@@H](O)[C@@H](N)C(=O)OCCOCc1ccccc1 | 1,889,661,669 | KEPISLGWSWJDIH-KGLIPLIRSA-N | 295.379 | 1.481 | 0 | 10 | CDAE | null | CC(C)(C)[C@@H](O)[C@@H](N)C(=O)OCCOCc1ccccc1 | true | CC(CCCCCC1CCCCC1)C(C)C(C)C(C)(C)C | c1ccccc1 | 295.379 | 80.4942 | 1.4807 | 5 | 2 |
Cc1c(CN[C@H]2COC[C@@H]2C)cnn1CC(F)(F)F | 2,342,694,212 | HXTPOKPKDFQIOC-KWQFWETISA-N | 277.29 | 1.878 | 0 | 10 | CDAE | null | Cc1c(CN[C@H]2COC[C@@H]2C)cnn1CC(F)(F)F | true | CC1CCCC1CCC1CCC(CC(C)(C)C)C1C | c1n[nH]cc1CNC1CCOC1 | 277.29 | 63.6297 | 1.87832 | 4 | 1 |
CS[C@@H]1CCC[C@H]1NC(=O)[C@H]1CNCC12CCC2 | 1,966,958,514 | MWVOIHLTHZFDHD-IJLUTSLNSA-N | 268.426 | 1.776 | 0 | 10 | CDAE | null | CS[C@@H]1CCC[C@H]1NC(=O)[C@H]1CNCC12CCC2 | true | CCC1CCCC1CC(C)C1CCCC12CCC2 | O=C(NC1CCCC1)C1CNCC12CCC2 | 268.426 | 75.7284 | 1.7764 | 3 | 2 |
COc1cc(N2CC[C@H](N)C[C@H]2C)c(F)cc1N | 2,071,612,814 | IAFKBJQFBKJJDN-BDAKNGLRSA-N | 253.321 | 1.733 | 0 | 10 | CDAE | null | COc1cc(N2CC[C@H](N)C[C@H]2C)c(F)cc1N | true | CCC1CC(C2CCC(C)CC2C)C(C)CC1C | c1ccc(N2CCCCC2)cc1 | 253.321 | 71.3818 | 1.7325 | 4 | 2 |
CCOC[C@@H]1CCCN1C(=O)C1C[C@H]2CNC[C@@H]2C1 | 2,102,599,711 | RLYCSHCOCAFIRE-IHRRRGAJSA-N | 266.385 | 1.26 | 0 | 10 | CDAE | null | CCOC[C@@H]1CCCN1C(=O)C1C[C@H]2CNC[C@@H]2C1 | true | CCCCC1CCCC1C(C)C1CC2CCCC2C1 | O=C(C1CC2CNCC2C1)N1CCCC1 | 266.385 | 73.8017 | 1.2595 | 3 | 1 |
CN[C@@H](c1cncn1C(F)F)[C@@H](O)CC(F)(F)F | 2,257,199,812 | BEJFDPBDHRGYQI-BQBZGAKWSA-N | 273.205 | 1.852 | 0 | 10 | CDAE | null | CN[C@@H](c1cncn1C(F)F)[C@@H](O)CC(F)(F)F | true | CCC(C(C)CC(C)(C)C)C1CCCC1C(C)C | c1c[nH]cn1 | 273.205 | 51.9595 | 1.852 | 4 | 2 |
O=C(O)[C@@H]1C[C@@H]2[C@H]1CCN2C(=O)C(F)(F)C1CC1 | 2,258,479,681 | GKJKYKJVFNOEOW-DJLDLDEBSA-N | 259.252 | 1.353 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1C[C@@H]2[C@H]1CCN2C(=O)C(F)(F)C1CC1 | true | CC(C)C1CC2C1CCC2C(C)C(C)(C)C1CC1 | O=C(CC1CC1)N1CCC2CCC21 | 259.252 | 57.0218 | 1.3533 | 2 | 1 |
CN(C[C@H]1OCC[C@@H]1F)c1cc(C(=O)O)ccc1N | 2,122,540,832 | BUSWMFBEXJGHNQ-JOYOIKCWSA-N | 268.288 | 1.53 | 0 | 10 | CDAE | null | CN(C[C@H]1OCC[C@@H]1F)c1cc(C(=O)O)ccc1N | true | CC(C)C1CCC(C)C(C(C)CC2CCCC2C)C1 | c1ccc(NCC2CCCO2)cc1 | 268.288 | 70.3367 | 1.5302 | 4 | 2 |
NC[C@@H]1C[C@H](NC(=O)[C@@H]2CCC[C@@H]2C(F)(F)F)CCO1 | 2,154,232,527 | XYXXGIKFQKOEDJ-YTWAJWBKSA-N | 294.317 | 1.588 | 0 | 10 | CDAE | null | NC[C@@H]1C[C@H](NC(=O)[C@@H]2CCC[C@@H]2C(F)(F)F)CCO1 | true | CCC1CCCC(CC(C)C2CCCC2C(C)(C)C)C1 | O=C(NC1CCOCC1)C1CCCC1 | 294.317 | 66.8451 | 1.5875 | 3 | 2 |
C[C@@]1(C(=O)c2ncn3ccccc23)CC(F)(F)CN1 | 2,265,840,350 | BQRFTIWNGBVUKM-LBPRGKRZSA-N | 265.263 | 1.904 | 0 | 10 | CDAE | null | C[C@@]1(C(=O)c2ncn3ccccc23)CC(F)(F)CN1 | true | CC(C1CCC2CCCCC21)C1(C)CCC(C)(C)C1 | O=C(c1ncn2ccccc12)C1CCCN1 | 265.263 | 65.4942 | 1.9043 | 4 | 1 |
CC(C)(C)C1CC(C(=O)N[C@@H]2CCC[C@@H](O)[C@H]2O)C1 | 2,224,343,882 | YEXLJTYXSDIODX-ABLIHOLZSA-N | 269.385 | 1.449 | 0 | 10 | CDAE | null | CC(C)(C)C1CC(C(=O)N[C@@H]2CCC[C@@H](O)[C@H]2O)C1 | true | CC(CC1CCCC(C)C1C)C1CC(C(C)(C)C)C1 | O=C(NC1CCCCC1)C1CCC1 | 269.385 | 73.4643 | 1.4492 | 3 | 3 |
C[C@@]1([C@H](OCCC(=O)O)c2ccns2)COCCN1 | 2,275,532,161 | JMRCTMGOCZEUFG-NEPJUHHUSA-N | 286.353 | 1.054 | 0 | 10 | CDAE | null | C[C@@]1([C@H](OCCC(=O)O)c2ccns2)COCCN1 | true | CC(C)CCCC(C1CCCC1)C1(C)CCCCC1 | c1cc(CC2COCCN2)sn1 | 286.353 | 70.2865 | 1.054 | 6 | 2 |
COC1CCC(N[C@@H]2CCN(C3CC3)C2=O)CC1 | 695,914,905 | UAZZNVKMWBBWGA-KGPNIALWSA-N | 252.358 | 1.297 | 0 | 10 | CDAE | null | COC1CCC(N[C@@H]2CCN(C3CC3)C2=O)CC1 | true | CCC1CCC(CC2CCC(C3CC3)C2C)CC1 | O=C1C(NC2CCCCC2)CCN1C1CC1 | 252.358 | 69.3287 | 1.2969 | 3 | 1 |
CCOc1ncnc(N[C@@](C)(COC)CC(=O)O)c1C | 2,157,952,389 | XWJPUHPLUVGMRQ-CYBMUJFWSA-N | 283.328 | 1.475 | 0 | 10 | CDAE | null | CCOc1ncnc(N[C@@](C)(COC)CC(=O)O)c1C | true | CCCC1CCCC(CC(C)(CCC)CC(C)C)C1C | c1cncnc1 | 283.328 | 74.0945 | 1.47542 | 6 | 2 |
CC(C)N1CC[C@@](O)([C@@H](N)c2cnc3scnc3c2)C1 | 2,181,369,062 | OVWLNVYBFIVGEW-JSGCOSHPSA-N | 292.408 | 1.536 | 0 | 10 | CDAE | null | CC(C)N1CC[C@@](O)([C@@H](N)c2cnc3scnc3c2)C1 | true | CC(C)C1CCC(C)(C(C)C2CCC3CCCC3C2)C1 | c1nc2cc(CC3CCNC3)cnc2s1 | 292.408 | 80.6192 | 1.5363 | 6 | 2 |
O[C@H](c1cccc(C(F)(F)F)n1)[C@H]1CNCCOC1 | 2,116,094,756 | DXBOBKONPCONTA-KWQFWETISA-N | 276.258 | 1.37 | 0 | 10 | CDAE | null | O[C@H](c1cccc(C(F)(F)F)n1)[C@H]1CNCCOC1 | true | CC(C1CCCCCC1)C1CCCC(C(C)(C)C)C1 | c1ccc(CC2CNCCOC2)nc1 | 276.258 | 61.3775 | 1.3698 | 4 | 2 |
CCn1cnc(Cl)c1[C@H](O)[C@@]1(C(=O)O)CCO[C@H]1C | 2,118,711,756 | PWGWHFAMDVWFIP-QOSJWCAFSA-N | 288.731 | 1.47 | 0 | 10 | CDAE | null | CCn1cnc(Cl)c1[C@H](O)[C@@]1(C(=O)O)CCO[C@H]1C | true | CCC1CCC(C)C1C(C)C1(C(C)C)CCCC1C | c1ncc(CC2CCOC2)[nH]1 | 288.731 | 67.9706 | 1.4696 | 5 | 2 |
C[C@]1(CCOCc2ccccc2)CCN1C[C@H](O)CCN | 1,894,438,503 | FXJKWSADYCRHBO-IAGOWNOFSA-N | 292.423 | 1.767 | 0 | 10 | CDAE | null | C[C@]1(CCOCc2ccccc2)CCN1C[C@H](O)CCN | true | CCCC(C)CC1CCC1(C)CCCCC1CCCCC1 | c1ccc(COCCC2CCN2)cc1 | 292.423 | 84.9882 | 1.7674 | 4 | 2 |
Cc1cnccc1-c1noc(C(N)(CF)CF)n1 | 2,263,490,459 | AVQVTBUUVBSGJG-UHFFFAOYSA-N | 254.24 | 1.533 | 0 | 10 | CDAE | null | Cc1cnccc1-c1noc(C(N)(CF)CF)n1 | true | CCC(C)(CC)C1CCC(C2CCCCC2C)C1 | c1cc(-c2ncon2)ccn1 | 254.24 | 60.0814 | 1.53302 | 5 | 1 |
CO[C@H](CS[C@@]1(C(=O)O)C[C@H]2C[C@H]1C[C@@H]2N)C1CC1 | 2,351,939,561 | VIZZMDYAVHNXEB-LARJDALCSA-N | 285.409 | 1.725 | 0 | 10 | CDAE | null | CO[C@H](CS[C@@]1(C(=O)O)C[C@H]2C[C@H]1C[C@@H]2N)C1CC1 | true | CCC(CCC1(C(C)C)CC2CC1CC2C)C1CC1 | C(CC1CC1)SC1CC2CCC1C2 | 285.409 | 75.1522 | 1.7252 | 4 | 2 |
Cc1nscc1CN(C)c1nc2c(N)ncnc2n1C | 2,162,142,931 | NLSLOYXVWSMSJN-UHFFFAOYSA-N | 289.368 | 1.347 | 0 | 10 | CDAE | null | Cc1nscc1CN(C)c1nc2c(N)ncnc2n1C | true | CC1CCCC1CC(C)C1CC2C(C)CCCC2C1C | c1ncc2nc(NCc3cnsc3)[nH]c2n1 | 289.368 | 79.6744 | 1.34682 | 8 | 1 |
CC[C@@H]1[C@H](N)CC[C@H]1[C@@H]1CCCN(C)S1(=O)=O | 2,009,233,044 | BMPVXEZPYUTVDX-QCNOEVLYSA-N | 260.403 | 1.174 | 0 | 10 | CDAE | null | CC[C@H]1[C@H]([C@@H]2CCCN(C)S2(=O)=O)CC[C@H]1N | false | CCC1C(C)CCC1C1CCCC(C)C1(C)C | O=S1(=O)NCCCC1C1CCCC1 | 260.403 | 69.0522 | 1.1739 | 3 | 1 |
CN(C[C@]1(C)C[C@@H]1C(F)(F)F)C(=O)c1cc(CN)on1 | 2,158,654,998 | YYCAKCLMOSHBFS-ONGXEEELSA-N | 291.273 | 1.794 | 0 | 10 | CDAE | null | CN(C[C@]1(C)C[C@@H]1C(F)(F)F)C(=O)c1cc(CN)on1 | true | CCC1CCC(C(C)C(C)CC2(C)CC2C(C)(C)C)C1 | O=C(NCC1CC1)c1ccon1 | 291.273 | 63.6239 | 1.7938 | 4 | 1 |
O=C([C@@H]1C[C@H]2CNC[C@H]21)N1CC[C@@H](SC(F)F)C1 | 2,317,815,197 | UTMSPKRKARNPCA-SGIHWFKDSA-N | 276.352 | 1.399 | 0 | 10 | CDAE | null | O=C([C@@H]1C[C@H]2CNC[C@H]21)N1CC[C@@H](SC(F)F)C1 | true | CC(C)CC1CCC(C(C)C2CC3CCCC32)C1 | O=C(C1CC2CNCC21)N1CCCC1 | 276.352 | 66.5367 | 1.3986 | 3 | 1 |
CC1(C)CCOCCN1C(=O)[C@@H](N)Cc1ccccc1 | 1,974,310,331 | SBBLRYDDIXQZNJ-AWEZNQCLSA-N | 276.38 | 1.584 | 0 | 10 | CDAE | null | CC1(C)CCOCCN1C(=O)[C@@H](N)Cc1ccccc1 | true | CC(CC1CCCCC1)C(C)C1CCCCCC1(C)C | O=C(CCc1ccccc1)N1CCCOCC1 | 276.38 | 79.3494 | 1.5839 | 3 | 1 |
CN1C(=O)N(Cc2ccccc2)C[C@H]1CCC(=O)O | 216,716,794 | OAXIVCMRRYWLKW-GFCCVEGCSA-N | 262.309 | 1.787 | 0 | 10 | CDAE | null | CN1C(=O)N(Cc2ccccc2)C[C@H]1CCC(=O)O | true | CC(C)CCC1CC(CC2CCCCC2)C(C)C1C | O=C1NCCN1Cc1ccccc1 | 262.309 | 70.6688 | 1.7874 | 2 | 1 |
CO[C@H](CN(C)C(=O)N(C)C(C)(C)C(=O)O)C(C)C | 2,131,906,604 | HTOQJNJRYUULON-SNVBAGLBSA-N | 274.361 | 1.504 | 0 | 10 | CDAE | null | CO[C@H](CN(C)C(=O)N(C)C(C)(C)C(=O)O)C(C)C | true | CCC(CC(C)C(C)C(C)C(C)(C)C(C)C)C(C)C | 274.361 | 73.1388 | 1.5042 | 3 | 1 | |
CN(c1nc([C@@H](N)CC(=O)O)cs1)[C@H]1C[C@H]2CC[C@H]1O2 | 2,236,348,925 | BPMDVTGYKBRZLL-YKDSUIRESA-N | 297.38 | 1.374 | 0 | 10 | CDAE | null | CN(c1nc([C@@H](N)CC(=O)O)cs1)[C@H]1C[C@H]2CC[C@H]1O2 | true | CC(C)CC(C)C1CCC(C(C)C2CC3CCC2C3)C1 | c1csc(NC2CC3CCC2O3)n1 | 297.38 | 75.9982 | 1.3737 | 6 | 2 |
Cc1cccc2ncc(C(=O)NCCC(=O)OC(C)C)n12 | 905,462,904 | VUKUBPZDOPFBIW-UHFFFAOYSA-N | 289.335 | 1.714 | 0 | 10 | CDAE | null | Cc1cccc2ncc(C(=O)NCCC(=O)OC(C)C)n12 | true | CC(C)CC(C)CCCC(C)C1CCC2CCCC(C)C21 | c1ccn2ccnc2c1 | 289.335 | 78.1072 | 1.71422 | 5 | 1 |
C[C@H]1CCN(Cc2nccn2C(C)(C)C)C[C@@H]1O | 2,069,380,805 | JEAHGCMKSIOOAJ-RYUDHWBXSA-N | 251.374 | 1.841 | 0 | 10 | CDAE | null | C[C@H]1CCN(Cc2nccn2C(C)(C)C)C[C@@H]1O | true | CC1CCC(CC2CCCC2C(C)(C)C)CC1C | c1c[nH]c(CN2CCCCC2)n1 | 251.374 | 72.2878 | 1.8408 | 4 | 1 |
O=C([C@@H]1CC=CCO1)N1CCC=C(Br)C1 | 1,931,604,082 | LTYAZDOPOIKOOM-JTQLQIEISA-N | 272.142 | 1.843 | 0 | 10 | CDAE | null | O=C([C@@H]1CC=CCO1)N1CCC=C(Br)C1 | true | CC1CCCC(C(C)C2CCCCC2)C1 | O=C(C1CC=CCO1)N1CC=CCC1 | 272.142 | 61.704 | 1.8426 | 2 | 0 |
Cn1cc([C@@H](CN)N2CCC[C@@H](CCF)C2)cn1 | 689,397,734 | BZVIPDFONIMUTO-WCQYABFASA-N | 254.353 | 1.492 | 0 | 10 | CDAE | null | Cn1cc([C@@H](CN)N2CCC[C@@H](CCF)C2)cn1 | true | CCCC1CCCC(C(CC)C2CCC(C)C2)C1 | c1n[nH]cc1CN1CCCCC1 | 254.353 | 69.8924 | 1.4915 | 4 | 1 |
CCO[C@@H]1C[C@@H](N[C@H]2C[C@H](COC)C[C@@H]2O)C1(C)C | 2,099,470,462 | NJXKYUHKUFSVET-QSLWVIQJSA-N | 271.401 | 1.566 | 0 | 10 | CDAE | null | CCO[C@@H]1C[C@@H](N[C@H]2C[C@H](COC)C[C@@H]2O)C1(C)C | true | CCCC1CC(C)C(CC2CC(CCC)C2(C)C)C1 | C1CCC(NC2CCC2)C1 | 271.401 | 75.1305 | 1.5655 | 4 | 2 |
CO[C@@]1(C)CCCN(c2nc(C(F)(F)F)nc(=N)[nH]2)C1 | 380,287,741 | CUPMLTVEEQHCJT-JTQLQIEISA-N | 291.277 | 1.308 | 0 | 10 | CDAE | null | CO[C@@]1(C)CCCN(c2nc(C(F)(F)F)nc(=N)[nH]2)C1 | true | CCC1(C)CCCC(C2CC(C)CC(C(C)(C)C)C2)C1 | N=c1ncnc(N2CCCCC2)[nH]1 | 291.277 | 64.1004 | 1.30827 | 5 | 2 |
CCn1cc(CN(C)C(=O)N2CC[C@H](NC)C2)c(C)n1 | 2,285,530,542 | BKDVQLNMEVRJKW-ZDUSSCGKSA-N | 279.388 | 1.057 | 0 | 10 | CDAE | null | CCn1cc(CN(C)C(=O)N2CC[C@H](NC)C2)c(C)n1 | true | CCC1CC(C)C(CC(C)C(C)C2CCC(CC)C2)C1 | O=C(NCc1cn[nH]c1)N1CCCC1 | 279.388 | 78.5387 | 1.05692 | 4 | 1 |
CC[C@H](CCNC(=O)CC[C@@H]1CCN1)CCC(=O)O | 2,109,418,358 | UPAXYWDPXPNMOW-NWDGAFQWSA-N | 270.373 | 1.526 | 0 | 10 | CDAE | null | CC[C@H](CCNC(=O)CC[C@@H]1CCN1)CCC(=O)O | true | CCC(CCCC(C)CCC1CCC1)CCC(C)C | C1CNC1 | 270.373 | 73.9192 | 1.5258 | 3 | 3 |
CCn1cc(C(=O)[C@]23COC[C@@H]2C3(F)F)nc1C | 2,043,639,707 | IWNKQKOPVFEXOF-ONGXEEELSA-N | 256.252 | 1.676 | 0 | 10 | CDAE | null | CCn1cc(C(=O)[C@]23COC[C@@H]2C3(F)F)nc1C | true | CCC1CC(C(C)C23CCCC2C3(C)C)CC1C | O=C(c1c[nH]cn1)C12COCC1C2 | 256.252 | 58.6575 | 1.67582 | 4 | 0 |
CC(C)(O)CCCN[C@@H]1CCCN2CCSC[C@@H]12 | 2,033,496,838 | YIDJLHKYHMMSJM-OLZOCXBDSA-N | 272.458 | 1.707 | 0 | 10 | CDAE | null | CC(C)(O)CCCN[C@@H]1CCCN2CCSC[C@@H]12 | true | CC(C)(C)CCCCC1CCCC2CCCCC21 | C1CCN2CCSCC2C1 | 272.458 | 79.2425 | 1.7069 | 4 | 2 |
C[C@@]1(CN)CCC[C@@H]1N1CC2(CC(CC(=O)O)C2)C1 | 2,271,267,833 | MOZABANPPPQJBK-JSGCOSHPSA-N | 266.385 | 1.691 | 0 | 10 | CDAE | null | C[C@@]1(CN)CCC[C@@H]1N1CC2(CC(CC(=O)O)C2)C1 | true | CCC1(C)CCCC1C1CC2(CC(CC(C)C)C2)C1 | C1CCC(N2CC3(CCC3)C2)C1 | 266.385 | 73.7832 | 1.6906 | 3 | 2 |
Cc1ccncc1NS(=O)(=O)[C@H]1CCCCC1=O | 2,028,709,161 | YPOWIZKITVCTAC-LBPRGKRZSA-N | 268.338 | 1.643 | 0 | 10 | CDAE | null | Cc1ccncc1NS(=O)(=O)[C@H]1CCCCC1=O | true | CC1CCCCC1CC(C)(C)C1CCCCC1C | O=C1CCCCC1S(=O)(=O)Nc1cccnc1 | 268.338 | 68.7795 | 1.64342 | 4 | 1 |
CC1(C)CN(c2nc3nccnc3s2)C[C@@H](C(=O)O)O1 | 2,283,816,509 | VUFXTPDBUDOKHE-ZETCQYMHSA-N | 294.336 | 1.155 | 0 | 10 | CDAE | null | CC1(C)CN(c2nc3nccnc3s2)C[C@@H](C(=O)O)O1 | true | CC(C)C1CC(C2CC3CCCCC3C2)CC(C)(C)C1 | c1cnc2sc(N3CCOCC3)nc2n1 | 294.336 | 74.0108 | 1.1547 | 7 | 1 |
Cc1nn(C)c(CNC(=O)[C@@H]2CC[C@@H](C(=O)O)C2)c1Cl | 2,240,874,986 | AJEWEHWLRIKBTR-RKDXNWHRSA-N | 299.758 | 1.499 | 0 | 10 | CDAE | null | Cc1nn(C)c(CNC(=O)[C@@H]2CC[C@@H](C(=O)O)C2)c1Cl | true | CC(C)C1CCC(C(C)CCC2C(C)CC(C)C2C)C1 | O=C(NCc1ccn[nH]1)C1CCCC1 | 299.758 | 73.2685 | 1.49902 | 4 | 2 |
CO[C@@H]1CCCC[C@H]1NCCS(=O)(=O)C(F)(F)F | 2,027,933,254 | PPVFWTSEJNRIEH-RKDXNWHRSA-N | 289.319 | 1.468 | 0 | 10 | CDAE | null | CO[C@@H]1CCCC[C@H]1NCCS(=O)(=O)C(F)(F)F | true | CCC1CCCCC1CCCC(C)(C)C(C)(C)C | C1CCCCC1 | 289.319 | 60.8975 | 1.4682 | 4 | 1 |
C[C@@H]1CCn2ncc(C(=O)N[C@H](C)c3csnn3)c2C1 | 564,801,560 | AMYVSPVHSPLMEM-RKDXNWHRSA-N | 291.38 | 1.808 | 0 | 10 | CDAE | null | C[C@@H]1CCn2ncc(C(=O)N[C@H](C)c3csnn3)c2C1 | true | CC1CCC2CCC(C(C)CC(C)C3CCCC3)C2C1 | O=C(NCc1csnn1)c1cnn2c1CCCC2 | 291.38 | 75.5022 | 1.8079 | 6 | 1 |
CCCc1[nH]nc(C(=O)N[C@@H]2CS[C@H](C)C2)c1N | 397,779,243 | CKSQLGYMSKJFGF-SFYZADRCSA-N | 268.386 | 1.568 | 0 | 10 | CDAE | null | CCCc1[nH]nc(C(=O)N[C@@H]2CS[C@H](C)C2)c1N | true | CCCC1CCC(C(C)CC2CCC(C)C2)C1C | O=C(NC1CCSC1)c1cc[nH]n1 | 268.386 | 74.7863 | 1.5682 | 4 | 3 |
O[C@@H]1[C@H](CN2CCO[C@@H]3COCC[C@@H]32)CCC12CC2 | 2,116,906,803 | UUKOIGLSLDRJCE-IGQOVBAYSA-N | 267.369 | 1.027 | 0 | 10 | CDAE | null | O[C@@H]1[C@H](CN2CCO[C@@H]3COCC[C@@H]32)CCC12CC2 | true | CC1C(CC2CCCC3CCCCC32)CCC12CC2 | C1CC2C(CO1)OCCN2CC1CCC2(CC2)C1 | 267.369 | 70.9348 | 1.0272 | 4 | 1 |
CN(C[C@@H]1COC(C)(C)C1)[C@@]1(CN)C[C@H]2CO[C@H]1C2 | 2,270,738,307 | PMCMPHJQGLMTLW-SFDCQRBFSA-N | 268.401 | 1.24 | 0 | 10 | CDAE | null | CN(C[C@@H]1COC(C)(C)C1)[C@@]1(CN)C[C@H]2CO[C@H]1C2 | true | CCC1(C(C)CC2CCC(C)(C)C2)CC2CCC1C2 | C1CC(CNC2CC3COC2C3)CO1 | 268.401 | 75.0174 | 1.2396 | 4 | 1 |
FC(F)(F)[C@@H]1CN([C@@H]2CN[C@@H]3CCCC[C@H]23)CCO1 | 2,122,874,274 | PJXWWJFUPYPJBT-QCNOEVLYSA-N | 278.318 | 1.78 | 0 | 10 | CDAE | null | FC(F)(F)[C@@H]1CN([C@@H]2CN[C@@H]3CCCC[C@H]23)CCO1 | true | CC(C)(C)C1CCCC(C2CCC3CCCCC32)C1 | C1CCC2C(C1)NCC2N1CCOCC1 | 278.318 | 64.9047 | 1.7801 | 3 | 1 |
C[C@H]([C@H]1CCCN1)N(C)Cc1ccn2cnnc2c1 | 2,131,609,227 | QJGWLTXQPYZBMO-DGCLKSJQSA-N | 259.357 | 1.302 | 0 | 10 | CDAE | null | C[C@H]([C@H]1CCCN1)N(C)Cc1ccn2cnnc2c1 | true | CC(CC1CCC2CCCC2C1)C(C)C1CCCC1 | c1cn2cnnc2cc1CNCC1CCCN1 | 259.357 | 74.9407 | 1.3016 | 5 | 1 |
C[C@H](F)[C@H](N)C(=O)N1CCN(Cc2ccsc2)CC1 | 2,133,649,625 | STCAUVOBTMMWIR-JQWIXIFHSA-N | 285.388 | 1.078 | 0 | 10 | CDAE | null | C[C@H](F)[C@H](N)C(=O)N1CCN(Cc2ccsc2)CC1 | true | CC(C)C(C)C(C)C1CCC(CC2CCCC2)CC1 | c1cc(CN2CCNCC2)cs1 | 285.388 | 74.7214 | 1.0776 | 4 | 1 |
CCN[C@H](c1cc(F)n(C)n1)c1cnc2cccnn12 | 2,172,258,361 | BMCPVFAEVMIPQB-CYBMUJFWSA-N | 274.303 | 1.301 | 0 | 10 | CDAE | null | CCN[C@H](c1cc(F)n(C)n1)c1cnc2cccnn12 | true | CCCC(C1CC(C)C(C)C1)C1CCC2CCCCC21 | c1cnn2c(Cc3cc[nH]n3)cnc2c1 | 274.303 | 71.6727 | 1.3008 | 6 | 1 |
C[C@H](N[C@@H](C(F)F)[C@@H]1CCOC1)[C@@H]1CC[C@@H](N)C1 | 2,223,257,931 | AAVDKTPFMWNPEL-VSSNEEPJSA-N | 262.344 | 1.762 | 0 | 10 | CDAE | null | C[C@H](N[C@@H](C(F)F)[C@@H]1CCOC1)[C@@H]1CC[C@@H](N)C1 | true | CC1CCC(C(C)CC(C(C)C)C2CCCC2)C1 | C1CCC(CNCC2CCOC2)C1 | 262.344 | 66.6321 | 1.7621 | 3 | 2 |
CCN(C(=O)c1cncc(N2CCCC2=O)c1)[C@@H](C)CO | 627,540,996 | IJNVMBMJCHJUCO-NSHDSACASA-N | 291.351 | 1.051 | 0 | 10 | CDAE | null | CCN(C(=O)c1cncc(N2CCCC2=O)c1)[C@@H](C)CO | true | CCC(C)C(CC)C(C)C1CCCC(C2CCCC2C)C1 | O=C1CCCN1c1cccnc1 | 291.351 | 79.0823 | 1.0513 | 4 | 1 |
COc1ccc(CNC(=O)[C@H]2NCC[C@@H]2C)cc1OC | 226,903,133 | PVYUKQIOHAMQTJ-HZMBPMFUSA-N | 278.352 | 1.318 | 0 | 10 | CDAE | null | COc1ccc(CNC(=O)[C@H]2NCC[C@@H]2C)cc1OC | true | CCC1CCC(CCC(C)C2CCCC2C)CC1CC | O=C(NCc1ccccc1)C1CCCN1 | 278.352 | 76.9644 | 1.318 | 4 | 2 |
C[C@]1(CNS(=O)(=O)C2CCC(=O)CC2)CC1(F)F | 708,175,354 | DSZRXVUEQXZFNV-SNVBAGLBSA-N | 281.324 | 1.463 | 0 | 10 | CDAE | null | C[C@]1(CNS(=O)(=O)C2CCC(=O)CC2)CC1(F)F | true | CC1CCC(C(C)(C)CCC2(C)CC2(C)C)CC1 | O=C1CCC(S(=O)(=O)NCC2CC2)CC1 | 281.324 | 61.8565 | 1.4628 | 3 | 1 |
C[C@]1(CNC(=O)N2CC[C@@H]2CCC(=O)O)CC1(F)F | 2,109,410,973 | CGSATHKKNSWEFZ-GZMMTYOYSA-N | 276.283 | 1.68 | 0 | 10 | CDAE | null | C[C@]1(CNC(=O)N2CC[C@@H]2CCC(=O)O)CC1(F)F | true | CC(C)CCC1CCC1C(C)CCC1(C)CC1(C)C | O=C(NCC1CC1)N1CCC1 | 276.283 | 63.0505 | 1.6804 | 2 | 2 |
CCNCc1ncccc1N1C[C@H]2C[C@@H](O)C[C@H]2C1 | 2,128,756,316 | URIDITMRENMATL-CLLJXQQHSA-N | 261.369 | 1.398 | 0 | 10 | CDAE | null | CCNCc1ncccc1N1C[C@H]2C[C@@H](O)C[C@H]2C1 | true | CCCCC1CCCCC1C1CC2CC(C)CC2C1 | c1cncc(N2CC3CCCC3C2)c1 | 261.369 | 76.0515 | 1.3982 | 4 | 2 |
COc1cnn(C)c1[C@H](CCC1CC1)OCC(=O)O | 2,275,412,770 | AFZPAIRMGSHWNP-JTQLQIEISA-N | 268.313 | 1.761 | 0 | 10 | CDAE | null | COc1cnn(C)c1[C@H](CCC1CC1)OCC(=O)O | true | CCC1CCC(C)C1C(CCC(C)C)CCC1CC1 | c1cc(CCCC2CC2)[nH]n1 | 268.313 | 68.0468 | 1.7612 | 5 | 1 |
CO[C@@H]1CC[C@@H]([C@@H](N)c2nc(C(F)(F)F)nn2C)C1 | 2,225,004,371 | FEWUHQSDLVCSJI-BWZBUEFSSA-N | 278.278 | 1.649 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@@H]([C@@H](N)c2nc(C(F)(F)F)nn2C)C1 | true | CCC1CCC(C(C)C2CC(C(C)(C)C)CC2C)C1 | c1n[nH]c(CC2CCCC2)n1 | 278.278 | 61.0714 | 1.6488 | 5 | 1 |
CC(C)(O)[C@@H]1CCN1C[C@@H]1[C@H](N)C[C@@H]2CCC[C@H]21 | 2,071,160,664 | PYVCHMUHSQRDLG-VJTDZRGJSA-N | 252.402 | 1.595 | 0 | 10 | CDAE | null | CC(C)(O)[C@@H]1CCN1C[C@H]1[C@@H]2CCC[C@H]2C[C@H]1N | false | CC1CC2CCCC2C1CC1CCC1C(C)(C)C | C1CC2CCC(CN3CCC3)C2C1 | 252.402 | 73.1892 | 1.5951 | 3 | 2 |
C[C@@H]1C(=O)NC2(CCC2)[C@@H]1c1cnc(N(C)C)s1 | 2,032,246,421 | QCQWORKYZNHMIG-WPRPVWTQSA-N | 265.382 | 1.981 | 0 | 10 | CDAE | null | C[C@@H]1C(=O)NC2(CCC2)[C@@H]1c1cnc(N(C)C)s1 | true | CC(C)C1CCC(C2C(C)C(C)CC23CCC3)C1 | O=C1CC(c2cncs2)C2(CCC2)N1 | 265.382 | 73.0707 | 1.9813 | 4 | 1 |
CCOC(=O)CCNCc1sc(N(C)C)nc1OC | 45,687,680 | WMXRJPKAJBDWCR-UHFFFAOYSA-N | 287.385 | 1.261 | 0 | 10 | CDAE | null | CCOC(=O)CCNCc1sc(N(C)C)nc1OC | true | CCCC(C)CCCCC1CC(C(C)C)CC1CC | c1cscn1 | 287.385 | 75.9497 | 1.2605 | 7 | 1 |
Cc1nn(C)c(Br)c1[C@H](O)C[C@H](C)C(=O)O | 1,991,857,292 | PQRLJBPYBIPFDJ-CAHLUQPWSA-N | 291.145 | 1.635 | 0 | 10 | CDAE | null | Cc1nn(C)c(Br)c1[C@H](O)C[C@H](C)C(=O)O | true | CC(C)C(C)CC(C)C1C(C)CC(C)C1C | c1cn[nH]c1 | 291.145 | 62.0216 | 1.63522 | 4 | 2 |
Cc1cc(N(C[C@@H](C)O)C[C@@H](C)O)c(N)c(C)c1F | 2,264,406,950 | FMCYBEUVZXSHCA-NXEZZACHSA-N | 270.348 | 1.593 | 0 | 10 | CDAE | null | Cc1cc(N(C[C@@H](C)O)C[C@@H](C)O)c(N)c(C)c1F | true | CC(C)CC(CC(C)C)C1CC(C)C(C)C(C)C1C | c1ccccc1 | 270.348 | 75.861 | 1.59274 | 4 | 3 |
CCC[C@H](OCC)C(=O)N(C)C[C@@H](C)NC(=O)C(C)C | 1,487,872,418 | FZCBDUMJALDDLL-OLZOCXBDSA-N | 286.416 | 1.811 | 0 | 10 | CDAE | null | CCC[C@H](OCC)C(=O)N(C)C[C@@H](C)NC(=O)C(C)C | true | CCCC(CCC)C(C)C(C)CC(C)CC(C)C(C)C | 286.416 | 80.4017 | 1.8107 | 3 | 1 | |
C[C@@H](CS(=O)(=O)N1CCOc2cc(N)ccc21)C1CC1 | 2,160,534,556 | JQVOUIYGGXHEIQ-JTQLQIEISA-N | 296.392 | 1.844 | 0 | 10 | CDAE | null | C[C@@H](CS(=O)(=O)N1CCOc2cc(N)ccc21)C1CC1 | true | CC1CCC2C(CCCC2C(C)(C)CC(C)C2CC2)C1 | O=S(=O)(CCC1CC1)N1CCOc2ccccc21 | 296.392 | 79.3702 | 1.8435 | 4 | 1 |
C[C@@H](NC(=O)C(C)(C)C)[C@@H](C)NC(=O)C(C)(C)F | 1,280,149,896 | QKHWDMFBBNIKCM-RKDXNWHRSA-N | 260.353 | 1.79 | 0 | 10 | CDAE | null | C[C@@H](NC(=O)C(C)(C)C)[C@@H](C)NC(=O)C(C)(C)F | true | CC(CC(C)C(C)(C)C)C(C)CC(C)C(C)(C)C | 260.353 | 69.8514 | 1.79 | 2 | 2 | |
CN1CC(CO[C@](C)(C(=O)O)C2CCCCC2)C1 | 2,313,808,225 | DFBHDWQPQLSXDF-AWEZNQCLSA-N | 255.358 | 1.988 | 0 | 10 | CDAE | null | CN1CC(CO[C@](C)(C(=O)O)C2CCCCC2)C1 | true | CC1CC(CCC(C)(C(C)C)C2CCCCC2)C1 | C1CCC(COCC2CNC2)CC1 | 255.358 | 69.5548 | 1.9882 | 3 | 1 |
CS[C@H]1CC[C@]1(C(=O)O)N(C)Cc1nccnc1C | 2,353,484,879 | QUVLPJYSNDQZRS-AAEUAGOBSA-N | 281.381 | 1.566 | 0 | 10 | CDAE | null | CS[C@H]1CC[C@]1(C(=O)O)N(C)Cc1nccnc1C | true | CCC1CCC1(C(C)C)C(C)CC1CCCCC1C | c1cnc(CNC2CCC2)cn1 | 281.381 | 75.1398 | 1.56562 | 5 | 1 |
COCCc1nnc2c(Br)cccn12 | 258,283,033 | NVBFDFPTKAAQOZ-UHFFFAOYSA-N | 256.103 | 1.681 | 0 | 10 | CDAE | null | COCCc1nnc2c(Br)cccn12 | true | CCCCC1CCC2C(C)CCCC12 | c1ccn2cnnc2c1 | 256.103 | 56.267 | 1.6807 | 4 | 0 |
O=Cc1cc(F)c(N2C[C@H]3CC(O)C[C@@H]3C2)c(F)c1 | 2,128,690,167 | NJWMQYJNDKUEEJ-NXEZZACHSA-N | 267.275 | 1.984 | 0 | 10 | CDAE | null | O=Cc1cc(F)c(N2C[C@H]3CC(O)C[C@@H]3C2)c(F)c1 | true | CCC1CC(C)C(C2CC3CC(C)CC3C2)C(C)C1 | c1ccc(N2CC3CCCC3C2)cc1 | 267.275 | 66.1793 | 1.9844 | 3 | 1 |
C[C@H](Nc1ccc(CCO)cc1)[C@@H]1CNCCO1 | 699,609,721 | GGHICXQBNXISGE-FZMZJTMJSA-N | 250.342 | 1.01 | 0 | 10 | CDAE | null | C[C@H](Nc1ccc(CCO)cc1)[C@@H]1CNCCO1 | true | CCCC1CCC(CC(C)C2CCCCC2)CC1 | c1ccc(NCC2CNCCO2)cc1 | 250.342 | 72.9262 | 1.0102 | 4 | 3 |
Cn1nc2c(c1CN1CC(=O)Nc3ccccc31)CCC2 | 1,848,599,554 | AXTFWCAMXFWAQE-UHFFFAOYSA-N | 282.347 | 1.868 | 0 | 10 | CDAE | null | Cn1nc2c(c1CN1CC(=O)Nc3ccccc31)CCC2 | true | CC1CC2CCCCC2C(CC2C(C)CC3CCCC32)C1 | O=C1CN(Cc2[nH]nc3c2CCC3)c2ccccc2N1 | 282.347 | 81.3547 | 1.8675 | 4 | 1 |
CC(C)Oc1ccc(C(=O)NN2CCCCC2)nc1 | 768,119,756 | GEZUJRPTKMPAST-UHFFFAOYSA-N | 263.341 | 2 | 0 | 10 | CDAE | null | CC(C)Oc1ccc(C(=O)NN2CCCCC2)nc1 | true | CC(C)CC1CCC(C(C)CC2CCCCC2)CC1 | O=C(NN1CCCCC1)c1ccccn1 | 263.341 | 72.8912 | 1.9995 | 4 | 1 |
CNCc1c(C)nn(C)c1N(C)C1C[C@H]2C=C[C@@H](C1)O2 | 2,175,124,455 | UZHUGFAGIIDZKX-YHWZYXNKSA-N | 276.384 | 1.37 | 0 | 10 | CDAE | null | CNCc1c(C)nn(C)c1N(C)C1C[C@H]2C=C[C@@H](C1)O2 | true | CCCC1C(C)CC(C)C1C(C)C1CC2CCC(C2)C1 | C1=CC2CC(Nc3ccn[nH]3)CC1O2 | 276.384 | 79.9347 | 1.37012 | 5 | 1 |
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