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](Cc1cn(C)nn1)[C@@H]1C[C@@H](C)O[C@@H]1C | 686,475,282 | ZTBWFXVRHNWXKN-FPQZTECRSA-N | 252.362 | 1.149 | 0 | 10 | CDAE | null | CCN[C@H](Cc1cn(C)nn1)[C@@H]1C[C@@H](C)O[C@@H]1C | true | CCCC(CC1CCC(C)C1)C1CC(C)CC1C | c1[nH]nnc1CCC1CCOC1 | 252.362 | 70.2877 | 1.1492 | 5 | 1 |
C[C@H](O)CN1CCN(C(=O)C(C)(Cl)Cl)C[C@@H]1C | 252,734,141 | SLYREXHNQUJPFR-IUCAKERBSA-N | 283.199 | 1.094 | 0 | 10 | CDAE | null | C[C@H](O)CN1CCN(C(=O)C(C)(Cl)Cl)C[C@@H]1C | true | CC(C)CC1CCC(C(C)C(C)(C)C)CC1C | C1CNCCN1 | 283.199 | 69.4068 | 1.0937 | 3 | 1 |
CS[C@@H]1CN([C@@H]2CCC3(CCC3)NC2)C[C@@H]1N(C)C | 2,121,018,132 | LFICJFNLXSRDQI-HZSPNIEDSA-N | 283.485 | 1.639 | 0 | 10 | CDAE | null | CS[C@@H]1CN([C@@H]2CCC3(CCC3)NC2)C[C@@H]1N(C)C | true | CCC1CC(C2CCC3(CCC3)CC2)CC1C(C)C | C1CCN(C2CCC3(CCC3)NC2)C1 | 283.485 | 83.9577 | 1.6385 | 4 | 1 |
CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@H](N)C2(C)C)c1 | 2,161,004,211 | QMCQTQHNEURSKY-RYUDHWBXSA-N | 276.336 | 1.785 | 0 | 10 | CDAE | null | CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@H](N)C2(C)C)c1 | true | CCCC(C)C1CCCC(CC(C)C2C(C)C2(C)C)C1 | O=C(Nc1ccccc1)C1CC1 | 276.336 | 76.2746 | 1.7851 | 4 | 2 |
Cn1[nH]c(=N)cc1C(=O)c1cncc(C(C)(F)F)c1 | 2,114,670,296 | AESZAAJFYUBOIM-UHFFFAOYSA-N | 266.251 | 1.57 | 0 | 10 | CDAE | null | Cn1[nH]c(=N)cc1C(=O)c1cncc(C(C)(F)F)c1 | true | CC1CC(C)C(C(C)C2CCCC(C(C)(C)C)C2)C1 | N=c1cc(C(=O)c2cccnc2)[nH][nH]1 | 266.251 | 62.8559 | 1.57037 | 4 | 2 |
COC(=O)C1([C@H]2COc3ccccc3C2)CCNCC1 | 1,952,244,222 | LHBJGFGTKIYESQ-CYBMUJFWSA-N | 275.348 | 1.781 | 0 | 10 | CDAE | null | COC(=O)C1([C@H]2COc3ccccc3C2)CCNCC1 | true | CCC(C)C1(C2CCC3CCCCC3C2)CCCCC1 | c1ccc2c(c1)CC(C1CCNCC1)CO2 | 275.348 | 75.6837 | 1.7805 | 4 | 1 |
COCCC1(C(=O)NC[C@H]2CC[C@H](CC(=O)O)C2)CC1 | 2,157,859,080 | VFAKVODHQRRARH-RYUDHWBXSA-N | 283.368 | 1.81 | 0 | 10 | CDAE | null | COCCC1(C(=O)NC[C@H]2CC[C@H](CC(=O)O)C2)CC1 | true | CCCCC1(C(C)CCC2CCC(CC(C)C)C2)CC1 | O=C(NCC1CCCC1)C1CC1 | 283.368 | 74.2535 | 1.8103 | 3 | 2 |
CCn1cc([C@@H](N)[C@]2(O)CCc3c(C)cccc32)nn1 | 2,240,171,881 | FDJMQNYZGZZMBR-CABCVRRESA-N | 272.352 | 1.44 | 0 | 10 | CDAE | null | CCn1cc([C@@H](N)[C@]2(O)CCc3c(C)cccc32)nn1 | true | CCC1CCC(C(C)C2(C)CCC3C(C)CCCC32)C1 | c1ccc2c(c1)CCC2Cc1c[nH]nn1 | 272.352 | 76.0212 | 1.44022 | 5 | 2 |
CNC(=O)c1ccc(N[C@@H]2CN(C)C(C)(C)C2)cc1 | 694,185,076 | VKKMYQVFLDSBHB-ZDUSSCGKSA-N | 261.369 | 1.941 | 0 | 10 | CDAE | null | CNC(=O)c1ccc(N[C@@H]2CN(C)C(C)(C)C2)cc1 | true | CCC(C)C1CCC(CC2CC(C)C(C)(C)C2)CC1 | c1ccc(NC2CCNC2)cc1 | 261.369 | 78.5689 | 1.9408 | 3 | 2 |
CCn1cnc(CNC[C@@H](C)Cn2ccnc2C)c1 | 902,194,299 | GYRDBWWNHODODV-GFCCVEGCSA-N | 261.373 | 1.834 | 0 | 10 | CDAE | null | CCn1cnc(CNC[C@@H](C)Cn2ccnc2C)c1 | true | CCC1CCC(CCCC(C)CC2CCCC2C)C1 | c1cn(CCCNCc2c[nH]cn2)cn1 | 261.373 | 75.7357 | 1.83382 | 5 | 1 |
C[C@H](CN)CCC(=O)NCC[C@@H](N(C)C)C(F)(F)F | 2,087,408,625 | PMJIOFSQKZZXAK-VHSXEESVSA-N | 283.338 | 1.36 | 0 | 10 | CDAE | null | C[C@H](CN)CCC(=O)NCC[C@@H](N(C)C)C(F)(F)F | true | CCC(C)CCC(C)CCCC(C(C)C)C(C)(C)C | 283.338 | 68.6091 | 1.3602 | 3 | 2 | |
Cc1c(C(=O)N[C@@H]2CCO[C@H](CC(C)C)C2)nnn1C | 347,007,010 | HBGMNTWTBUTMNC-VXGBXAGGSA-N | 280.372 | 1.447 | 0 | 10 | CDAE | null | Cc1c(C(=O)N[C@@H]2CCO[C@H](CC(C)C)C2)nnn1C | true | CC(C)CC1CCCC(CC(C)C2CCC(C)C2C)C1 | O=C(NC1CCOCC1)c1c[nH]nn1 | 280.372 | 75.4232 | 1.44702 | 5 | 1 |
C[C@H](N[C@H]1CC[C@](O)(C(F)(F)F)CC1)c1cn(C)nn1 | 2,190,544,553 | VDDPDNYCRBPFEA-ATZCPNFKSA-N | 292.305 | 1.702 | 0 | 10 | CDAE | null | C[C@H](N[C@H]1CC[C@](O)(C(F)(F)F)CC1)c1cn(C)nn1 | true | CC1CCC(C(C)CC2CCC(C)(C(C)(C)C)CC2)C1 | c1[nH]nnc1CNC1CCCCC1 | 292.305 | 65.8145 | 1.7017 | 5 | 2 |
Cc1cc(N(C)C[C@H]2CCN(C)C2)c(C(=N)NO)cn1 | 398,954,146 | ASKBYQWIGAVUGX-NSHDSACASA-N | 277.372 | 1.082 | 0 | 10 | CDAE | null | Cc1cc(N(C)C[C@H]2CCN(C)C2)c(C(=N)NO)cn1 | true | CCC(C)C1CCC(C)CC1C(C)CC1CCC(C)C1 | c1cc(NCC2CCNC2)ccn1 | 277.372 | 79.5989 | 1.08209 | 5 | 3 |
COc1cc([C@H](O)[C@@H](N)CCC(C)(C)OC)ccn1 | 2,110,717,336 | HBVBCLZAUQFWHZ-AAEUAGOBSA-N | 268.357 | 1.656 | 0 | 10 | CDAE | null | COc1cc([C@H](O)[C@@H](N)CCC(C)(C)OC)ccn1 | true | CCC1CCCC(C(C)C(C)CCC(C)(C)CC)C1 | c1ccncc1 | 268.357 | 74.0462 | 1.6561 | 5 | 2 |
O=S(=O)(C[C@H]1CCC1(F)F)N1[C@H]2CC[C@H]1[C@@H](CO)C2 | 632,349,428 | UVLYNLDKGVEKOD-ZNSHCXBVSA-N | 295.351 | 1.207 | 0 | 10 | CDAE | null | O=S(=O)(C[C@H]1CCC1(F)F)N1[C@H]2CC[C@H]1[C@@H](CO)C2 | true | CCC1CC2CCC1C2C(C)(C)CC1CCC1(C)C | O=S(=O)(CC1CCC1)N1C2CCC1CC2 | 295.351 | 65.2996 | 1.2067 | 3 | 1 |
CO[C@@H]1CC[C@@H]1CNC(=O)N1CC(C)(CCC(=O)O)C1 | 2,186,915,536 | KYVCRBKYKCAZDJ-GHMZBOCLSA-N | 284.356 | 1.308 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@@H]1CNC(=O)N1CC(C)(CCC(=O)O)C1 | true | CCC1CCC1CCC(C)C1CC(C)(CCC(C)C)C1 | O=C(NCC1CCC1)N1CCC1 | 284.356 | 73.4695 | 1.3077 | 3 | 2 |
CN(Cc1ncncc1C(=O)O)[C@@H]1CC[C@@H]2[C@@H]1C2(F)F | 2,239,046,550 | HCYRCFZKAZPVTA-IEBDPFPHSA-N | 283.278 | 1.65 | 0 | 10 | CDAE | null | CN(Cc1ncncc1C(=O)O)[C@@H]1CC[C@@H]2[C@@H]1C2(F)F | true | CC(C)C1CCCCC1CC(C)C1CCC2C1C2(C)C | c1cc(CNC2CCC3CC32)ncn1 | 283.278 | 65.4073 | 1.6503 | 4 | 1 |
C[C@@H](CNC(=O)C(=O)N(C)[C@@H]1CCSC1)CC(F)F | 1,118,168,280 | XARYASRTGCPDFT-RKDXNWHRSA-N | 294.367 | 1.358 | 0 | 10 | CDAE | null | C[C@@H](CNC(=O)C(=O)N(C)[C@@H]1CCSC1)CC(F)F | true | CC(C)CC(C)CCC(C)C(C)C(C)C1CCCC1 | C1CCSC1 | 294.367 | 71.2947 | 1.3578 | 3 | 1 |
CC[C@@H]1CCN[C@@H]1CN1CC[C@H]2CCOC[C@H]2C1 | 2,065,686,432 | AGGJFQHXOZCQRC-LXTVHRRPSA-N | 252.402 | 1.733 | 0 | 10 | CDAE | null | CC[C@@H]1CCN[C@@H]1CN1CC[C@H]2CCOC[C@H]2C1 | true | CCC1CCCC1CC1CCC2CCCCC2C1 | C1CNC(CN2CCC3CCOCC3C2)C1 | 252.402 | 73.6617 | 1.7329 | 3 | 1 |
C[C@H](O)[C@@H]1CCCN(C[C@@H]2COCC(C)(C)O2)C1 | 1,966,174,788 | UTTZYIJTXISLFW-YNEHKIRRSA-N | 257.374 | 1.273 | 0 | 10 | CDAE | null | C[C@H](O)[C@@H]1CCCN(C[C@@H]2COCC(C)(C)O2)C1 | true | CC(C)C1CCCC(CC2CCCC(C)(C)C2)C1 | C1CCN(CC2COCCO2)CC1 | 257.374 | 70.6158 | 1.2732 | 4 | 1 |
Cn1nc(NC(=O)c2cnccn2)cc1C(F)(F)F | 1,433,569,482 | RUJZEPIJWIFLFZ-UHFFFAOYSA-N | 271.202 | 1.481 | 0 | 10 | CDAE | null | Cn1nc(NC(=O)c2cnccn2)cc1C(F)(F)F | true | CC(CC1CC(C)C(C(C)(C)C)C1)C1CCCCC1 | O=C(Nc1cc[nH]n1)c1cnccn1 | 271.202 | 58.1952 | 1.4812 | 5 | 1 |
COCCCNC(=O)[C@@H](C)O[C@H]1CCNCC(C)(C)C1 | 707,440,006 | SFCBCFCQMGWKTN-OLZOCXBDSA-N | 286.416 | 1.322 | 0 | 10 | CDAE | null | COCCCNC(=O)[C@@H](C)O[C@H]1CCNCC(C)(C)C1 | true | CCCCCCC(C)C(C)CC1CCCCC(C)(C)C1 | C1CCCNCC1 | 286.416 | 79.7224 | 1.3224 | 4 | 2 |
COCCN(C(=O)Cc1cccc(O)c1)[C@@H](C)COC | 42,610,587 | YJCIBQTYCHNFFN-LBPRGKRZSA-N | 281.352 | 1.445 | 0 | 10 | CDAE | null | COCCN(C(=O)Cc1cccc(O)c1)[C@@H](C)COC | true | CCCCC(C(C)CCC)C(C)CC1CCCC(C)C1 | c1ccccc1 | 281.352 | 76.7378 | 1.4446 | 4 | 1 |
COc1ccc(C=O)c(N2C[C@H](C)[C@H](O)C[C@H]2C)n1 | 2,231,317,442 | AYWYLDKIMUYFQU-HOSYDEDBSA-N | 264.325 | 1.498 | 0 | 10 | CDAE | null | COc1ccc(C=O)c(N2C[C@H](C)[C@H](O)C[C@H]2C)n1 | true | CCC1CCC(CC)C(C2CC(C)C(C)CC2C)C1 | c1ccc(N2CCCCC2)nc1 | 264.325 | 72.7723 | 1.4983 | 5 | 1 |
C[C@]1(NC(=O)[C@H]2CCC[C@H](C(F)(F)F)C2)CCNC1=O | 889,042,410 | GULSWOPRXKXCCS-AUTRQRHGSA-N | 292.301 | 1.75 | 0 | 10 | CDAE | null | C[C@]1(NC(=O)[C@H]2CCC[C@H](C(F)(F)F)C2)CCNC1=O | true | CC(CC1(C)CCCC1C)C1CCCC(C(C)(C)C)C1 | O=C(NC1CCNC1=O)C1CCCCC1 | 292.301 | 65.6774 | 1.7499 | 2 | 2 |
CCOc1ccccc1[C@H](N[C@@H](C)CC)C(N)=O | 38,065,287 | BMFLIAHDBXMRIO-GWCFXTLKSA-N | 250.342 | 2 | 0 | 10 | CDAE | null | CCOc1ccccc1[C@H](N[C@@H](C)CC)C(N)=O | true | CCCC1CCCCC1C(CC(C)CC)C(C)C | c1ccccc1 | 250.342 | 72.4351 | 1.9998 | 3 | 2 |
C[C@H](CC(=O)N(C)Cc1cnn(C)c1)n1cccc1 | 572,144,979 | MPCVDIZZCQBSGO-GFCCVEGCSA-N | 260.341 | 1.831 | 0 | 10 | CDAE | null | C[C@H](CC(=O)N(C)Cc1cnn(C)c1)n1cccc1 | true | CC1CCC(CC(C)C(C)CC(C)C2CCCC2)C1 | O=C(CCn1cccc1)NCc1cn[nH]c1 | 260.341 | 73.442 | 1.8313 | 4 | 0 |
NCCC(F)(F)CCN1CCC[C@]2(CCOC2)C1 | 2,058,296,185 | WNCNKLKYQCCRTA-LBPRGKRZSA-N | 262.344 | 1.863 | 0 | 10 | CDAE | null | NCCC(F)(F)CCN1CCC[C@]2(CCOC2)C1 | true | CCCC(C)(C)CCC1CCCC2(CCCC2)C1 | C1CNCC2(C1)CCOC2 | 262.344 | 66.7784 | 1.8631 | 3 | 1 |
CC[C@@H]1[C@H](N)CCN1C(=O)C[C@H]1CC(C)(C)CO1 | 2,260,379,855 | PGMHFPWXBRAFBB-QJPTWQEYSA-N | 254.374 | 1.53 | 0 | 10 | CDAE | null | CC[C@@H]1[C@H](N)CCN1C(=O)C[C@H]1CC(C)(C)CO1 | true | CCC1C(C)CCC1C(C)CC1CCC(C)(C)C1 | O=C(CC1CCCO1)N1CCCC1 | 254.374 | 71.1394 | 1.5298 | 3 | 1 |
C[C@@H]1CN(C(=O)c2ccc(Cl)nn2)CC[C@@H]1CO | 2,046,680,455 | UDXKKKREXBEEJT-RKDXNWHRSA-N | 269.732 | 1.221 | 0 | 10 | CDAE | null | C[C@@H]1CN(C(=O)c2ccc(Cl)nn2)CC[C@@H]1CO | true | CCC1CCC(C(C)C2CCC(C)CC2)CC1C | O=C(c1cccnn1)N1CCCCC1 | 269.732 | 67.3023 | 1.2205 | 4 | 1 |
CS(=O)(=O)C1CCN(C[C@@H]2CCCC[C@@H]2O)CC1 | 385,673,106 | FELJYGZLISDYPQ-AAEUAGOBSA-N | 275.414 | 1.047 | 0 | 10 | CDAE | null | CS(=O)(=O)C1CCN(C[C@@H]2CCCC[C@@H]2O)CC1 | true | CC1CCCCC1CC1CCC(C(C)(C)C)CC1 | C1CCC(CN2CCCCC2)CC1 | 275.414 | 72.2706 | 1.0465 | 4 | 1 |
Cn1ccc(-c2nnc(NC(=O)c3cc(C4CC4)[nH]n3)o2)n1 | 1,850,037,049 | NLKCOSGEVHMRHL-UHFFFAOYSA-N | 299.294 | 1.323 | 0 | 10 | CDAE | null | Cn1ccc(-c2nnc(NC(=O)c3cc(C4CC4)[nH]n3)o2)n1 | true | CC1CCC(C2CCC(CC(C)C3CCC(C4CC4)C3)C2)C1 | O=C(Nc1nnc(-c2cc[nH]n2)o1)c1cc(C2CC2)[nH]n1 | 299.294 | 75.0159 | 1.3229 | 7 | 2 |
COC[C@@H]1CCCCN1C[C@@H]1[C@@H]2C=C[C@@H](C2)[C@H]1CO | 2,333,410,771 | WCKLEGAGYCCKAV-LYYZXLFJSA-N | 265.397 | 1.918 | 0 | 10 | CDAE | null | COC[C@@H]1CCCCN1C[C@H]1[C@H](CO)[C@H]2C=C[C@@H]1C2 | false | CCCC1CCCCC1CC1C2CCC(C2)C1CC | C1=CC2CC1CC2CN1CCCCC1 | 265.397 | 75.8908 | 1.9179 | 3 | 1 |
CN1CC[C@@H]2[C@H](CCN2Cc2ccc(CN)cn2)C1 | 2,114,500,847 | NYVSBYSYYVKWIU-UKRRQHHQSA-N | 260.385 | 1.066 | 0 | 10 | CDAE | null | CN1CC[C@@H]2[C@H](CCN2Cc2ccc(CN)cn2)C1 | true | CCC1CCC(CC2CCC3CC(C)CCC32)CC1 | c1ccc(CN2CCC3CNCCC32)nc1 | 260.385 | 76.5474 | 1.0663 | 4 | 1 |
CN1C[C@H]2CC[C@H]1[C@@H](Nc1nc3nonc3nc1Cl)C2 | 2,289,580,245 | XRKNYPRQWIJJOP-FXQIFTODSA-N | 294.746 | 1.561 | 0 | 10 | CDAE | null | CN1C[C@H]2CC[C@H]1[C@@H](Nc1nc3nonc3nc1Cl)C2 | true | CC1CC2CCCC2CC1CC1CC2CCC1C(C)C2 | c1nc2nonc2nc1NC1CC2CCC1NC2 | 294.746 | 73.5737 | 1.5608 | 7 | 1 |
CCOC(=O)C1(C(=O)CN2CCC[C@@H]2CF)CC1 | 2,051,853,537 | JFEYFAQENBIBLE-SNVBAGLBSA-N | 257.305 | 1.333 | 0 | 10 | CDAE | null | CCOC(=O)C1(C(=O)CN2CCC[C@@H]2CF)CC1 | true | CCCC(C)C1(C(C)CC2CCCC2CC)CC1 | O=C(CN1CCCC1)C1CC1 | 257.305 | 63.877 | 1.3327 | 4 | 0 |
N=C(NO)[C@@H]1CCN(C(=O)NC[C@]23CCCC[C@@H]2C3)C1 | 2,164,869,941 | QDQOTBPTJKGEQN-JTNHKYCSSA-N | 280.372 | 1.554 | 0 | 10 | CDAE | null | N=C(NO)[C@@H]1CCN(C(=O)NC[C@]23CCCC[C@@H]2C3)C1 | true | CCC(C)C1CCC(C(C)CCC23CCCCC2C3)C1 | O=C(NCC12CCCCC1C2)N1CCCC1 | 280.372 | 74.7356 | 1.55427 | 3 | 4 |
O=C(N1CCC[C@H]1CCO)C1(CCF)CCNCC1 | 2,137,425,946 | LDCFSCPWEGPOGP-LBPRGKRZSA-N | 272.364 | 1.089 | 0 | 10 | CDAE | null | O=C(N1CCC[C@H]1CCO)C1(CCF)CCNCC1 | true | CCCC1CCCC1C(C)C1(CCC)CCCCC1 | O=C(C1CCNCC1)N1CCCC1 | 272.364 | 71.5665 | 1.0892 | 3 | 2 |
C[C@@H](N)c1cccc(F)c1N(C)C[C@@H]1CN(C)CCO1 | 707,859,267 | SAJPPXXMIKYAGQ-NEPJUHHUSA-N | 281.375 | 1.612 | 0 | 10 | CDAE | null | C[C@@H](N)c1cccc(F)c1N(C)C[C@@H]1CN(C)CCO1 | true | CC1CCCC(CC(C)C2C(C)CCCC2C(C)C)C1 | c1ccc(NCC2CNCCO2)cc1 | 281.375 | 79.5094 | 1.6122 | 4 | 1 |
Cc1n[nH]c(C)c1CNC(=O)[C@@H](N)CC1CCCC1 | 1,926,621,716 | ZYNREIRLORNIOH-ZDUSSCGKSA-N | 264.373 | 1.55 | 0 | 10 | CDAE | null | Cc1n[nH]c(C)c1CNC(=O)[C@@H](N)CC1CCCC1 | true | CC(CCC1C(C)CCC1C)C(C)CC1CCCC1 | O=C(CCC1CCCC1)NCc1cn[nH]c1 | 264.373 | 74.4588 | 1.55034 | 3 | 3 |
COC(=O)[C@@]1([C@@](C)(O)CCc2ccccc2)CCOC1 | 2,164,810,562 | GJPKIDZUQJTYNN-JKSUJKDBSA-N | 278.348 | 1.95 | 0 | 10 | CDAE | null | COC(=O)[C@@]1([C@@](C)(O)CCc2ccccc2)CCOC1 | true | CCC(C)C1(C(C)(C)CCC2CCCCC2)CCCC1 | c1ccc(CCCC2CCOC2)cc1 | 278.348 | 75.2718 | 1.9499 | 4 | 1 |
CCCC[C@H](NC(=O)N1CC[C@H]2CC[C@@H](C1)N2C)C(=O)O | 92,005,757 | MCVXYHBHAUGBQH-AGIUHOORSA-N | 297.399 | 1.508 | 0 | 10 | CDAE | null | CCCC[C@H](NC(=O)N1CC[C@H]2CC[C@@H](C1)N2C)C(=O)O | true | CCCCC(CC(C)C1CCC2CCC(C1)C2C)C(C)C | C1CC2CCC(CN1)N2 | 297.399 | 80.2435 | 1.5079 | 3 | 2 |
CCC1(CN2CCC[C@@H](CN(C)C)C2)CC(N)C1 | 2,218,255,460 | IUCMFZWPBVLUAK-NFOMZHRRSA-N | 253.434 | 1.778 | 0 | 10 | CDAE | null | CCC1(CN2CCC[C@@H](CN(C)C)C2)CC(N)C1 | true | CCC1(CC2CCCC(CC(C)C)C2)CC(C)C1 | C1CCN(CC2CCC2)CC1 | 253.434 | 77.6514 | 1.7775 | 3 | 1 |
NS(=O)(=O)c1cccc(N[C@]23CCCC[C@H]2OCC3)n1 | 2,149,145,933 | YVJFWZDTDCHDGQ-MFKMUULPSA-N | 297.38 | 1.243 | 0 | 10 | CDAE | null | NS(=O)(=O)c1cccc(N[C@]23CCCC[C@H]2OCC3)n1 | true | CC(C)(C)C1CCCC(CC23CCCCC2CCC3)C1 | c1ccc(NC23CCCCC2OCC3)nc1 | 297.38 | 74.7889 | 1.2426 | 5 | 2 |
CN[C@H](c1cnc(OC)cn1)[C@@H](O)[C@@]1(C)CC=CCC1 | 2,166,467,603 | DFTAFUKTMILYTL-KFWWJZLASA-N | 277.368 | 1.853 | 0 | 10 | CDAE | null | CN[C@H](c1cnc(OC)cn1)[C@@H](O)[C@@]1(C)CC=CCC1 | true | CCC1CCC(C(CC)C(C)C2(C)CCCCC2)CC1 | C1=CCC(CCc2cnccn2)CC1 | 277.368 | 77.4895 | 1.853 | 5 | 2 |
COC[C@@H](C)N(C)[C@H](C)CNC(=O)c1cc(C)nnc1C | 1,403,121,894 | DDIKQQDWYSWYPG-VXGBXAGGSA-N | 294.399 | 1.178 | 0 | 10 | CDAE | null | COC[C@@H](C)N(C)[C@H](C)CNC(=O)c1cc(C)nnc1C | true | CCCC(C)C(C)C(C)CCC(C)C1CC(C)CCC1C | c1ccnnc1 | 294.399 | 82.4022 | 1.17844 | 5 | 1 |
Cc1cc(NC(=O)CN2CC[C@H]3OCC[C@@H]3C2)on1 | 1,883,797,383 | FFCWOYCNVRXPJI-GHMZBOCLSA-N | 265.313 | 1.032 | 0 | 10 | CDAE | null | Cc1cc(NC(=O)CN2CC[C@H]3OCC[C@@H]3C2)on1 | true | CC1CCC(CC(C)CC2CCC3CCCC3C2)C1 | O=C(CN1CCC2OCCC2C1)Nc1ccno1 | 265.313 | 68.7737 | 1.03232 | 5 | 1 |
COc1ccc([C@H](O)Cc2nc(C)cs2)nn1 | 234,987,910 | UMGNYXAPIDCEFS-SECBINFHSA-N | 251.311 | 1.526 | 0 | 10 | CDAE | null | COc1ccc([C@H](O)Cc2nc(C)cs2)nn1 | true | CCC1CCC(C(C)CC2CCC(C)C2)CC1 | c1cnnc(CCc2nccs2)c1 | 251.311 | 64.0988 | 1.52622 | 6 | 1 |
NCCN(C1CCCC1)S(=O)(=O)c1ncccc1F | 236,246,754 | WDUIYJRPAWNXIL-UHFFFAOYSA-N | 287.36 | 1.113 | 0 | 10 | CDAE | null | NCCN(C1CCCC1)S(=O)(=O)c1ncccc1F | true | CCCC(C1CCCC1)C(C)(C)C1CCCCC1C | O=S(=O)(NC1CCCC1)c1ccccn1 | 287.36 | 69.3972 | 1.1127 | 4 | 1 |
Cn1ccnc1[C@@H](Cc1ccncc1)OCC(=O)O | 2,275,674,307 | HNTPMEMDOHDVDA-LLVKDONJSA-N | 261.281 | 1.2 | 0 | 10 | CDAE | null | Cn1ccnc1[C@@H](Cc1ccncc1)OCC(=O)O | true | CC(C)CCC(CC1CCCCC1)C1CCCC1C | c1cc(CCc2ncc[nH]2)ccn1 | 261.281 | 67.4778 | 1.2001 | 5 | 1 |
CO[C@H]1COC[C@@H]1N(C)Cc1nnc(C(C)C)s1 | 2,066,450,334 | FHAYMUANOZVLOC-UWVGGRQHSA-N | 271.386 | 1.507 | 0 | 10 | CDAE | null | CO[C@H]1COC[C@@H]1N(C)Cc1nnc(C(C)C)s1 | true | CCC1CCCC1C(C)CC1CCC(C(C)C)C1 | c1nnc(CNC2CCOC2)s1 | 271.386 | 70.869 | 1.5071 | 6 | 0 |
CCn1ncc(-c2nc(CNC3CC3)n(C)n2)c1F | 2,353,728,806 | CCCVCLMQYMDFSQ-UHFFFAOYSA-N | 264.308 | 1.09 | 0 | 10 | CDAE | null | CCn1ncc(-c2nc(CNC3CC3)n(C)n2)c1F | true | CCC1CCC(C2CC(C)C(CCC3CC3)C2)C1C | c1n[nH]cc1-c1n[nH]c(CNC2CC2)n1 | 264.308 | 67.7177 | 1.0896 | 6 | 1 |
CO[C@@H]1CNC[C@H]1[C@H](O)c1ccnc2nc(C)sc12 | 2,224,516,983 | YGPFLNFYSVKYHM-GMTAPVOTSA-N | 279.365 | 1.268 | 0 | 10 | CDAE | null | CO[C@@H]1CNC[C@H]1[C@H](O)c1ccnc2nc(C)sc12 | true | CCC1CCCC1C(C)C1CCCC2CC(C)CC21 | c1cc(CC2CCNC2)c2scnc2n1 | 279.365 | 74.2685 | 1.26752 | 6 | 2 |
Cc1cc(C(=O)N2CC3CC2(C(=O)O)C3)c(C)n1C | 909,949,921 | RMMJPRDXJZXSPJ-UHFFFAOYSA-N | 262.309 | 1.331 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N2CC3CC2(C(=O)O)C3)c(C)n1C | true | CC1CC(C(C)C2CC3CC2(C(C)C)C3)C(C)C1C | O=C(c1cc[nH]c1)N1CC2CC1C2 | 262.309 | 69.0143 | 1.33114 | 3 | 1 |
CC1(C)CCN(C(=O)NCC(F)F)C[C@@H]1C(=O)O | 2,031,394,428 | AJNHGYGNCWUIGR-SSDOTTSWSA-N | 264.272 | 1.394 | 0 | 10 | CDAE | null | CC1(C)CCN(C(=O)NCC(F)F)C[C@@H]1C(=O)O | true | CC(C)CCC(C)C1CCC(C)(C)C(C(C)C)C1 | C1CCNCC1 | 264.272 | 60.4995 | 1.3938 | 2 | 2 |
O=C(NC[C@]1(O)CCOC1)NC[C@@]12CCCC[C@H]1C2 | 924,365,313 | AVDYGYABOYSWJM-FPMFFAJLSA-N | 268.357 | 1.017 | 0 | 10 | CDAE | null | O=C(NC[C@]1(O)CCOC1)NC[C@@]12CCCC[C@H]1C2 | true | CC(CCC1(C)CCCC1)CCC12CCCCC1C2 | O=C(NCC1CCOC1)NCC12CCCCC1C2 | 268.357 | 70.7952 | 1.0173 | 3 | 3 |
Cc1nscc1C(=O)NC[C@H](C)N(C)C[C@H]1CCOC1 | 1,485,294,207 | FNQBTBQEJIKTGV-CMPLNLGQSA-N | 297.424 | 1.538 | 0 | 10 | CDAE | null | Cc1nscc1C(=O)NC[C@H](C)N(C)C[C@H]1CCOC1 | true | CC(CCC(C)C1CCCC1C)C(C)CC1CCCC1 | O=C(NCCNCC1CCOC1)c1cnsc1 | 297.424 | 80.2022 | 1.53812 | 5 | 1 |
CCN[C@H](CC)c1ccc(N2CCCNC(=O)C2)cn1 | 162,149,202 | WHZPADYUVJYXHC-CYBMUJFWSA-N | 276.384 | 1.469 | 0 | 10 | CDAE | null | CCN[C@H](CC)c1ccc(N2CCCNC(=O)C2)cn1 | true | CCCC(CC)C1CCC(C2CCCCC(C)C2)CC1 | O=C1CN(c2cccnc2)CCCN1 | 276.384 | 80.7854 | 1.4685 | 4 | 2 |
CCn1nc(C(=O)NOCCOC(C)C)cc1C1CC1 | 908,328,493 | JEBUDOCTFNZYJH-UHFFFAOYSA-N | 281.356 | 1.867 | 0 | 10 | CDAE | null | CCn1nc(C(=O)NOCCOC(C)C)cc1C1CC1 | true | CCC1CC(C(C)CCCCCC(C)C)CC1C1CC1 | c1cc(C2CC2)[nH]n1 | 281.356 | 74.3822 | 1.8668 | 5 | 1 |
COC(=O)[C@@H]1CC[C@H]1C(=O)N[C@H](C)c1nc(C)cs1 | 331,895,061 | AUFKIEORQQONCR-OPRDCNLKSA-N | 282.365 | 1.828 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CC[C@H]1C(=O)N[C@H](C)c1nc(C)cs1 | true | CCC(C)C1CCC1C(C)CC(C)C1CCC(C)C1 | O=C(NCc1nccs1)C1CCC1 | 282.365 | 71.6387 | 1.82792 | 5 | 1 |
C[C@@H]1CC[C@@](NCCN2CCCCC2=O)(C(=O)O)C1 | 2,345,638,281 | JESNSXCSNSDCAG-RISCZKNCSA-N | 268.357 | 1.232 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@@](NCCN2CCCCC2=O)(C(=O)O)C1 | true | CC1CCC(CCCC2CCCCC2C)(C(C)C)C1 | O=C1CCCCN1CCNC1CCCC1 | 268.357 | 71.8155 | 1.2319 | 3 | 2 |
COC(=O)[C@@H]1c2ccsc2CCN1C(=O)C1CC1 | 90,683,427 | DDPMWAOWWOHVRI-NSHDSACASA-N | 265.334 | 1.757 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1c2ccsc2CCN1C(=O)C1CC1 | true | CCC(C)C1C2CCCC2CCC1C(C)C1CC1 | O=C(C1CC1)N1CCc2sccc2C1 | 265.334 | 67.217 | 1.7569 | 4 | 0 |
CCn1nc(C)cc1CSC(C)(C)[C@@H](NC=O)C(=O)O | 2,195,338,489 | PJQBRUZVCGUOFZ-NSHDSACASA-N | 299.396 | 1.422 | 0 | 10 | CDAE | null | CCn1nc(C)cc1CSC(C)(C)[C@@H](NC=O)C(=O)O | true | CCCC(C(C)C)C(C)(C)CCC1CC(C)CC1CC | c1cn[nH]c1 | 299.396 | 78.6355 | 1.42242 | 5 | 2 |
COCCC1(C(=O)O)CCN(C(=O)CC2(C)CC2)CC1 | 700,566,147 | SNMFZKSTQJFXJN-UHFFFAOYSA-N | 283.368 | 1.907 | 0 | 10 | CDAE | null | COCCC1(C(=O)O)CCN(C(=O)CC2(C)CC2)CC1 | true | CCCCC1(C(C)C)CCC(C(C)CC2(C)CC2)CC1 | O=C(CC1CC1)N1CCCCC1 | 283.368 | 74.3338 | 1.9065 | 3 | 1 |
CCC[C@H](CO)N1CCN(C[C@@H]2C[C@@H]3C[C@@H]3C2)CC1 | 2,108,073,527 | YUMCYLGMIMUONV-LVQVYYBASA-N | 266.429 | 1.811 | 0 | 10 | CDAE | null | CCC[C@H](CO)N1CCN(C[C@@H]2C[C@@H]3C[C@@H]3C2)CC1 | true | CCCC(CC)C1CCC(CC2CC3CC3C2)CC1 | C1CN(CC2CC3CC3C2)CCN1 | 266.429 | 78.1158 | 1.8111 | 3 | 1 |
CC[C@H](CN(C)C[C@@H]1CCO[C@@](C)(CC)[C@H]1O)OC | 2,131,917,263 | VDPTZYDDAOENKC-XGUBFFRZSA-N | 273.417 | 1.909 | 0 | 10 | CDAE | null | CC[C@H](CN(C)C[C@@H]1CCO[C@@](C)(CC)[C@H]1O)OC | true | CCC(CC)CC(C)CC1CCCC(C)(CC)C1C | C1CCOCC1 | 273.417 | 77.3468 | 1.9093 | 4 | 1 |
COCC(CN)(COC)Oc1ccnc(C(F)F)c1 | 2,119,327,674 | UIARNMIDLSUTJQ-UHFFFAOYSA-N | 276.283 | 1.388 | 0 | 10 | CDAE | null | COCC(CN)(COC)Oc1ccnc(C(F)F)c1 | true | CCCC(CC)(CCC)CC1CCCC(C(C)C)C1 | c1ccncc1 | 276.283 | 65.3594 | 1.3883 | 5 | 1 |
CN[C@@H](c1cnn(CC(C)C)c1)[C@H](O)[C@@H]1C[C@H]1C | 2,311,455,362 | DHLDNTGOKHHTRT-RUZUBIRVSA-N | 251.374 | 1.817 | 0 | 10 | CDAE | null | CN[C@@H](c1cnn(CC(C)C)c1)[C@H](O)[C@@H]1C[C@H]1C | true | CCC(C1CCC(CC(C)C)C1)C(C)C1CC1C | c1n[nH]cc1CCC1CC1 | 251.374 | 72.1435 | 1.8165 | 4 | 2 |
CN(C)[C@@H]1CCC[C@@](NOC2CCCC2)(C(=O)O)C1 | 2,345,873,443 | CQEIPZLQHQQVGJ-RISCZKNCSA-N | 270.373 | 1.778 | 0 | 10 | CDAE | null | CN(C)[C@@H]1CCC[C@@](NOC2CCCC2)(C(=O)O)C1 | true | CC(C)C1CCCC(CCC2CCCC2)(C(C)C)C1 | C1CCC(NOC2CCCC2)CC1 | 270.373 | 72.7865 | 1.7778 | 4 | 2 |
Cc1nscc1CN(C)C(=O)C[C@@H]1COCC[C@H]1N | 2,093,895,523 | GDCDKJGTDTYDCS-ZYHUDNBSSA-N | 283.397 | 1.164 | 0 | 10 | CDAE | null | Cc1nscc1CN(C)C(=O)C[C@@H]1COCC[C@H]1N | true | CC(CC1CCCCC1C)C(C)CC1CCCC1C | O=C(CC1CCCOC1)NCc1cnsc1 | 283.397 | 74.8434 | 1.16382 | 5 | 1 |
C[C@@]1(C(=O)N2CC[C@@H]3[C@H](C(=O)O)[C@@H]3C2)CCCCO1 | 910,848,703 | GBVZTVFTUKPRSU-MIJXAVMKSA-N | 267.325 | 1.125 | 0 | 10 | CDAE | null | C[C@@]1(C(=O)N2CC[C@H]3[C@@H](C2)[C@H]3C(=O)O)CCCCO1 | false | CC(C)C1C2CCC(C(C)C3(C)CCCCC3)CC21 | O=C(C1CCCCO1)N1CCC2CC2C1 | 267.325 | 67.5108 | 1.1247 | 3 | 1 |
CCN(CC)C[C@H](O)CN1CCC[C@@H]1Cn1ccnc1 | 2,143,384,799 | FZSIVSKPPRBEEA-CABCVRRESA-N | 280.416 | 1.05 | 0 | 10 | CDAE | null | CCN(CC)C[C@H](O)CN1CCC[C@@H]1Cn1ccnc1 | true | CCC(CC)CC(C)CC1CCCC1CC1CCCC1 | c1cn(CC2CCCN2)cn1 | 280.416 | 80.6168 | 1.0502 | 5 | 1 |
C1CCN(CCc2noc([C@@H]3CCNC34CCC4)n2)C1 | 2,190,345,076 | STACNEWYYBHZRD-LBPRGKRZSA-N | 276.384 | 1.708 | 0 | 10 | CDAE | null | C1CCN(CCc2noc([C@@H]3CCNC34CCC4)n2)C1 | true | C1CCC(CCC2CCC(C3CCCC34CCC4)C2)C1 | C1CCN(CCc2noc(C3CCNC34CCC4)n2)C1 | 276.384 | 75.6187 | 1.7075 | 5 | 1 |
Cn1cc(CN(C(=O)[C@@]23CC[C@@H]2CCN3)C2CC2)cn1 | 2,169,968,462 | UKBZVVJMUXQXIH-IUODEOHRSA-N | 274.368 | 1.053 | 0 | 10 | CDAE | null | Cn1cc(CN(C(=O)[C@@]23CC[C@@H]2CCN3)C2CC2)cn1 | true | CC1CCC(CC(C2CC2)C(C)C23CCCC2CC3)C1 | O=C(N(Cc1cn[nH]c1)C1CC1)C12CCC1CCN2 | 274.368 | 74.8547 | 1.0532 | 4 | 1 |
CC[C@H](NC(=O)c1cc(F)c(F)c(O)c1F)C(=O)NC | 1,639,262,473 | JEUWLOFKRCGEDH-ZETCQYMHSA-N | 290.241 | 1.064 | 0 | 10 | CDAE | null | CC[C@H](NC(=O)c1cc(F)c(F)c(O)c1F)C(=O)NC | true | CCC(C)C(CC)CC(C)C1CC(C)C(C)C(C)C1C | c1ccccc1 | 290.241 | 63.5927 | 1.0639 | 3 | 3 |
COc1cc([C@H](C)N[C@@H]2CO[C@H]3COC[C@H]23)ccc1O | 2,158,077,866 | SYACGFZHVKMMSP-NFOTXUCKSA-N | 279.336 | 1.465 | 0 | 10 | CDAE | null | COc1cc([C@H](C)N[C@@H]2CO[C@H]3COC[C@@H]32)ccc1O | false | CCC1CC(C(C)CC2CCC3CCCC32)CCC1C | c1ccc(CNC2COC3COCC23)cc1 | 279.336 | 74.0465 | 1.4652 | 5 | 2 |
C[C@@H]1OCC[C@H]1CNCC[C@@H](CCN)C(F)(F)F | 381,057,418 | UEPWLYHONVONDD-GARJFASQSA-N | 268.323 | 1.918 | 0 | 10 | CDAE | null | C[C@@H]1OCC[C@H]1CNCC[C@@H](CCN)C(F)(F)F | true | CCCC(CCCCC1CCCC1C)C(C)(C)C | C1CCOC1 | 268.323 | 64.2241 | 1.9184 | 3 | 2 |
CC(C)n1nncc1C(=O)[C@H](O)C1C[C@H]2CC[C@@H]2C1 | 2,134,955,253 | JDCDQYMELQDWSU-GIPNMCIBSA-N | 263.341 | 1.839 | 0 | 10 | CDAE | null | CC(C)n1nncc1C(=O)[C@H](O)C1C[C@H]2CC[C@@H]2C1 | true | CC(C)C1CCCC1C(C)C(C)C1CC2CCC2C1 | O=C(CC1CC2CCC2C1)c1cnn[nH]1 | 263.341 | 69.6823 | 1.8388 | 5 | 1 |
CO[C@H]1C[C@@H](NC(=O)N(C)[C@@H]2CCC(F)(F)C2)C1 | 1,966,652,556 | BZSGIGQDEWYSDC-BBBLOLIVSA-N | 262.3 | 1.993 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H](NC(=O)N(C)[C@@H]2CCC(F)(F)C2)C1 | true | CCC1CC(CC(C)C(C)C2CCC(C)(C)C2)C1 | O=C(NC1CCCC1)NC1CCC1 | 262.3 | 62.6997 | 1.993 | 2 | 1 |
Cc1cc(CN[C@@]2(C(=O)O)CC[C@@H]2C2CC2)ncn1 | 2,349,130,957 | BSKMVYCZWUHSQA-OCCSQVGLSA-N | 261.325 | 1.518 | 0 | 10 | CDAE | null | Cc1cc(CN[C@@]2(C(=O)O)CC[C@@H]2C2CC2)ncn1 | true | CC1CCCC(CCC2(C(C)C)CCC2C2CC2)C1 | c1cc(CNC2CCC2C2CC2)ncn1 | 261.325 | 69.4235 | 1.51802 | 4 | 2 |
O=C(N[C@@H]1CCN([C@H]2CCOC2)C1)[C@@H]1CCC12CCC2 | 2,280,856,488 | WWSOWYXLMNSZIU-RDBSUJKOSA-N | 278.396 | 1.546 | 0 | 10 | CDAE | null | O=C(N[C@@H]1CCN([C@H]2CCOC2)C1)[C@@H]1CCC12CCC2 | true | CC(CC1CCC(C2CCCC2)C1)C1CCC12CCC2 | O=C(NC1CCN(C2CCOC2)C1)C1CCC12CCC2 | 278.396 | 76.3527 | 1.5461 | 3 | 1 |
C[C@H](N)Cc1cc(O)nc(C2Cc3ccccc3C2)n1 | 394,471,611 | RTGQLYXLQRTKJM-JTQLQIEISA-N | 269.348 | 1.954 | 0 | 10 | CDAE | null | C[C@H](N)Cc1cc(O)nc(C2Cc3ccccc3C2)n1 | true | CC(C)CC1CC(C)CC(C2CC3CCCCC3C2)C1 | c1cnc(C2Cc3ccccc3C2)nc1 | 269.348 | 77.6412 | 1.9543 | 4 | 2 |
COC[C@@H]1CN(C(=O)[C@@H](N)CCC(C)(C)C)C[C@@H]1C | 2,118,618,218 | HIKWGMMYLPSFHU-AVGNSLFASA-N | 270.417 | 1.881 | 0 | 10 | CDAE | null | COC[C@@H]1CN(C(=O)[C@@H](N)CCC(C)(C)C)C[C@@H]1C | true | CCCC1CC(C(C)C(C)CCC(C)(C)C)CC1C | C1CCNC1 | 270.417 | 77.7744 | 1.8809 | 3 | 1 |
CC[C@]12C[C@@H]1C(=O)N([C@@H]1CCC[C@]13CCNC3)C2=O | 2,132,840,860 | AFWSMWDRLOMAJL-FKGLVLAHSA-N | 262.353 | 1.304 | 0 | 10 | CDAE | null | CC[C@]12C[C@@H]1C(=O)N([C@@H]1CCC[C@]13CCNC3)C2=O | true | CCC12CC1C(C)C(C1CCCC13CCCC3)C2C | O=C1C2CC2C(=O)N1C1CCCC12CCNC2 | 262.353 | 70.2427 | 1.3037 | 3 | 1 |
CC[C@]1(CO[C@H]2CCCC[C@]2(C)O)COCCN1 | 2,049,926,824 | MJOSJCHWXCALFF-MELADBBJSA-N | 257.374 | 1.465 | 0 | 10 | CDAE | null | CC[C@]1(CO[C@H]2CCCC[C@]2(C)O)COCCN1 | true | CCC1(CCC2CCCCC2(C)C)CCCCC1 | C1CCC(OCC2COCCN2)CC1 | 257.374 | 70.6755 | 1.4652 | 4 | 2 |
CCOc1cccnc1C(=O)N1CCSCC1 | 176,092,101 | JFGPKGRYCHZGRT-UHFFFAOYSA-N | 252.339 | 1.669 | 0 | 10 | CDAE | null | CCOc1cccnc1C(=O)N1CCSCC1 | true | CCCC1CCCCC1C(C)C1CCCCC1 | O=C(c1ccccn1)N1CCSCC1 | 252.339 | 68.6345 | 1.6693 | 4 | 0 |
Cc1cc(C(=O)N(C)C2CC(C(C)C)C2)nc(NN)n1 | 2,176,756,700 | FOPIHIPALCYRMB-UHFFFAOYSA-N | 277.372 | 1.577 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N(C)C2CC(C(C)C)C2)nc(NN)n1 | true | CCC1CC(C)CC(C(C)C(C)C2CC(C(C)C)C2)C1 | O=C(NC1CCC1)c1ccncn1 | 277.372 | 78.0226 | 1.57722 | 5 | 2 |
N[C@@H]1COCC[C@@H]1CN[C@@H]1CCC[C@@H]1C(F)(F)F | 2,041,094,857 | YYISXYSPLQHWKS-LMLFDSFASA-N | 266.307 | 1.671 | 0 | 10 | CDAE | null | N[C@@H]1COCC[C@@H]1CN[C@@H]1CCC[C@@H]1C(F)(F)F | true | CC1CCCCC1CCC1CCCC1C(C)(C)C | C1CCC(NCC2CCOCC2)C1 | 266.307 | 62.0881 | 1.6708 | 3 | 2 |
O=C(O)[C@]1(OC2CC(C(F)(F)F)C2)CCCCNC1 | 2,116,664,254 | JWWBHQFFLTVRKD-AMUVOQDHSA-N | 281.274 | 1.941 | 0 | 10 | CDAE | null | O=C(O)[C@]1(OC2CC(C(F)(F)F)C2)CCCCNC1 | true | CC(C)C1(CC2CC(C(C)(C)C)C2)CCCCCC1 | C1CCC(OC2CCC2)CNC1 | 281.274 | 60.7395 | 1.9408 | 3 | 2 |
COCCCN1CCC(NC(=O)[C@H]2[C@H]3OCCC[C@@H]32)CC1 | 356,518,954 | WTIDLCOIQFSKBW-KFWWJZLASA-N | 296.411 | 1.029 | 0 | 10 | CDAE | null | COCCCN1CCC(NC(=O)[C@@H]2[C@H]3CCCO[C@@H]32)CC1 | false | CCCCCC1CCC(CC(C)C2C3CCCCC32)CC1 | O=C(NC1CCNCC1)C1C2CCCOC21 | 296.411 | 80.0517 | 1.0285 | 4 | 1 |
NC(CF)(CF)C(=O)O[C@H]1CCCC(F)(F)C1 | 2,252,805,101 | YYOJUDSOMGVDCO-ZETCQYMHSA-N | 257.227 | 1.744 | 0 | 10 | CDAE | null | NC(CF)(CF)C(=O)O[C@H]1CCCC(F)(F)C1 | true | CCC(C)(CC)C(C)CC1CCCC(C)(C)C1 | C1CCCCC1 | 257.227 | 52.1634 | 1.744 | 3 | 1 |
CCn1cc(N)c(=N[C@@H]2CCC[C@@H]3OCC[C@@H]32)[nH]1 | 2,223,054,473 | UZCGNLPGFWCNSS-JLLWLGSASA-N | 250.346 | 1.277 | 0 | 10 | CDAE | null | CCn1cc(N)c(=N[C@@H]2CCC[C@@H]3OCC[C@@H]32)[nH]1 | true | CCC1CC(C)C(CC2CCCC3CCCC32)C1 | c1cc(=NC2CCCC3OCCC23)[nH][nH]1 | 250.346 | 69.9181 | 1.2766 | 4 | 2 |
CCCc1nc(C(=O)N2C[C@@H](C)C(O)[C@H](C)C2)co1 | 618,272,052 | GNVQPJPXLNAWLC-NXEZZACHSA-N | 266.341 | 1.716 | 0 | 10 | CDAE | null | CCCc1nc(C(=O)N2C[C@@H](C)C(O)[C@H](C)C2)co1 | true | CCCC1CCC(C(C)C2CC(C)C(C)C(C)C2)C1 | O=C(c1cocn1)N1CCCCC1 | 266.341 | 70.7363 | 1.716 | 4 | 1 |
CN(CC1(C(C)(F)F)CCC1)[C@@H]1CC[C@](N)(C(N)=O)C1 | 2,190,236,002 | TWLIZSWZUKBLOV-QMTHXVAHSA-N | 289.37 | 1.479 | 0 | 10 | CDAE | null | CN(CC1(C(C)(F)F)CCC1)[C@@H]1CC[C@](N)(C(N)=O)C1 | true | CC(CC1(C(C)(C)C)CCC1)C1CCC(C)(C(C)C)C1 | C1CC(CNC2CCCC2)C1 | 289.37 | 73.2868 | 1.479 | 3 | 2 |
CCN(CCNC(=O)c1cnon1)[C@H](C)c1ccccc1 | 1,420,432,856 | IGMSDOVNLXIGSO-GFCCVEGCSA-N | 288.351 | 1.883 | 0 | 10 | CDAE | null | CCN(CCNC(=O)c1cnon1)[C@H](C)c1ccccc1 | true | CCC(CCCC(C)C1CCCC1)C(C)C1CCCCC1 | O=C(NCCNCc1ccccc1)c1cnon1 | 288.351 | 78.7352 | 1.8825 | 5 | 1 |
CS[C@@H]1CN(CCN2C[C@H]3CC[C@H]2C3)C[C@@H]1N(C)C | 2,109,601,745 | CBPYWDVGWRTHHL-ZQDZILKHSA-N | 283.485 | 1.448 | 0 | 10 | CDAE | null | CS[C@@H]1CN(CCN2C[C@H]3CC[C@H]2C3)C[C@@H]1N(C)C | true | CCC1CC(CCC2CC3CCC2C3)CC1C(C)C | C1CCN(CCN2CC3CCC2C3)C1 | 283.485 | 83.92 | 1.4481 | 4 | 0 |
CO[C@H](CNC1([C@H]2CCCO2)CC1)[C@H]1CCOC1 | 1,966,330,334 | JGUYTFUOFZPBEA-YNEHKIRRSA-N | 255.358 | 1.339 | 0 | 10 | CDAE | null | CO[C@H](CNC1([C@H]2CCCO2)CC1)[C@H]1CCOC1 | true | CCC(CCC1(C2CCCC2)CC1)C1CCCC1 | C1COC(C2(NCCC3CCOC3)CC2)C1 | 255.358 | 68.6647 | 1.3391 | 4 | 1 |
CCC(CC)C(=O)NCC1(O)CN(C[C@@H](F)CC)C1 | 1,368,283,476 | YBNHERFSHZPLSX-LBPRGKRZSA-N | 274.38 | 1.334 | 0 | 10 | CDAE | null | CCC(CC)C(=O)NCC1(O)CN(C[C@@H](F)CC)C1 | true | CCC(C)CC1CC(C)(CCC(C)C(CC)CC)C1 | C1CNC1 | 274.38 | 73.6585 | 1.3336 | 3 | 2 |
C[C@@H]1[C@@H](N)CCC[C@H]1C(=O)NC1C[C@@H]2CCC[C@H](C1)N2C | 252,676,969 | NROPQUFGYFDTND-NDZFUPFFSA-N | 293.455 | 1.881 | 0 | 10 | CDAE | null | C[C@@H]1[C@@H](N)CCC[C@H]1C(=O)NC1C[C@H]2CCC[C@@H](C1)N2C | false | CC1CCCC(C(C)CC2CC3CCCC(C2)C3C)C1C | O=C(NC1CC2CCCC(C1)N2)C1CCCCC1 | 293.455 | 84.8351 | 1.8814 | 3 | 2 |
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