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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CN(CC1(C)CC1)C(=O)NCC12CC(C(=O)O)(CO1)C2 | 2,159,522,646 | QCYYIGCVOADGPW-UHFFFAOYSA-N | 282.34 | 1.062 | 0 | 10 | CDAE | null | CN(CC1(C)CC1)C(=O)NCC12CC(C(=O)O)(CO1)C2 | true | CC(CCC12CCC(C(C)C)(C1)C2)C(C)CC1(C)CC1 | O=C(NCC1CC1)NCC12CC(CO1)C2 | 282.34 | 71.3555 | 1.0617 | 3 | 2 |
CN=c1nc2sccc2c(N(C)[C@@H]2CCOC[C@H]2F)[nH]1 | 2,186,743,203 | NKNKLVRITQJBSH-NXEZZACHSA-N | 296.371 | 1.718 | 0 | 10 | CDAE | null | CN=c1nc2sccc2c(N(C)[C@@H]2CCOC[C@H]2F)[nH]1 | true | CCC1CC2CCCC2C(C(C)C2CCCCC2C)C1 | N=c1nc2sccc2c(NC2CCOCC2)[nH]1 | 296.371 | 77.9807 | 1.7181 | 5 | 1 |
COc1cc(C)[nH]c(=NCC/C=C/Br)n1 | 1,961,335,840 | WCHOQCBOBOWYHA-HWKANZROSA-N | 272.146 | 1.926 | 0 | 10 | CDAE | null | COc1cc(C)[nH]c(=NCC/C=C/Br)n1 | true | CCC1CC(C)CC(CCCCCC)C1 | N=c1nccc[nH]1 | 272.146 | 62.9907 | 1.92612 | 3 | 1 |
NC[C@@H]1C[C@@H]2CCCC[C@@H]2N1C[C@H](F)[C@H]1CCOC1 | 2,231,972,424 | YIPDGVHCIKGCSX-YTFOTSKYSA-N | 270.392 | 1.953 | 0 | 10 | CDAE | null | NC[C@@H]1C[C@@H]2CCCC[C@@H]2N1C[C@H](F)[C@H]1CCOC1 | true | CCC1CC2CCCCC2C1CC(C)C1CCCC1 | C1CCC2C(C1)CCN2CCC1CCOC1 | 270.392 | 73.7334 | 1.9528 | 3 | 1 |
O=C(O)C[C@H]1CCCN1C(=O)[C@H]1C[C@@H]2CC[C@@H]2C1 | 2,068,802,388 | SSHVCRADLVLHCQ-WRWGMCAJSA-N | 251.326 | 1.888 | 0 | 10 | CDAE | null | O=C(O)C[C@H]1CCCN1C(=O)[C@@H]1C[C@H]2CC[C@H]2C1 | false | CC(C)CC1CCCC1C(C)C1CC2CCC2C1 | O=C(C1CC2CCC2C1)N1CCCC1 | 251.326 | 65.9258 | 1.8883 | 2 | 1 |
O[C@H](CCn1cnnn1)[C@@H]1CCOC2(CCSCC2)C1 | 2,146,466,745 | AYXVMJYMNMVGFV-VXGBXAGGSA-N | 298.412 | 1.117 | 0 | 10 | CDAE | null | O[C@H](CCn1cnnn1)[C@@H]1CCOC2(CCSCC2)C1 | true | CC(CCC1CCCC1)C1CCCC2(CCCCC2)C1 | c1nnnn1CCCC1CCOC2(CCSCC2)C1 | 298.412 | 76.4068 | 1.1165 | 7 | 1 |
CC1(C)CCC[C@@](O)(CNC(=O)NC[C@H]2CCCO2)C1 | 445,551,488 | GSFKIWAPZAWFCQ-DOMZBBRYSA-N | 284.4 | 1.796 | 0 | 10 | CDAE | null | CC1(C)CCC[C@@](O)(CNC(=O)NC[C@H]2CCCO2)C1 | true | CC(CCC1CCCC1)CCC1(C)CCCC(C)(C)C1 | O=C(NCC1CCCCC1)NCC1CCCO1 | 284.4 | 77.5742 | 1.7959 | 3 | 3 |
CCCN(CC(=O)OC)C(=O)C12CCC(N)(CC1)CC2 | 404,230,845 | GYOBDOBHGIQYKD-UHFFFAOYSA-N | 282.384 | 1.45 | 0 | 10 | CDAE | null | CCCN(CC(=O)OC)C(=O)C12CCC(N)(CC1)CC2 | true | CCCC(CC(C)CC)C(C)C12CCC(C)(CC1)CC2 | C1CC2CCC1CC2 | 282.384 | 75.9404 | 1.4497 | 4 | 1 |
COc1cc(OC)cc([C@](C)(O)[C@H](N)C[C@H]2C[C@H]2F)c1 | 2,285,310,692 | MPZRSSCYKCYPOT-QUAZDUCUSA-N | 283.343 | 1.987 | 0 | 10 | CDAE | null | COc1cc(OC)cc([C@](C)(O)[C@H](N)C[C@H]2C[C@H]2F)c1 | true | CCC1CC(CC)CC(C(C)(C)C(C)CC2CC2C)C1 | c1ccc(CCCC2CC2)cc1 | 283.343 | 74.7122 | 1.9867 | 4 | 2 |
NN[C@@H](c1ncccc1F)c1cccc2nccnc12 | 2,191,197,843 | ZUVIMQZGQQPNLP-CYBMUJFWSA-N | 269.283 | 1.717 | 0 | 10 | CDAE | null | NN[C@@H](c1ncccc1F)c1cccc2nccnc12 | true | CCC(C1CCCCC1C)C1CCCC2CCCCC21 | c1ccc(Cc2cccc3nccnc23)nc1 | 269.283 | 72.8991 | 1.7166 | 5 | 2 |
C[C@@H]1CCC[C@]1(O)[C@H](N)c1nn(C)nc1Br | 2,211,215,353 | VAVIIXZWPBSLQO-GTNGPMTGSA-N | 289.177 | 1.129 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@]1(O)[C@H](N)c1nn(C)nc1Br | true | CC1CC(C)C(C(C)C2(C)CCCC2C)C1 | c1n[nH]nc1CC1CCCC1 | 289.177 | 63.5962 | 1.1285 | 5 | 2 |
N[C@@H]1CCC[C@@H]2CN(C[C@H]3CC[C@@H]4C[C@H]3CO4)C[C@H]21 | 2,334,079,984 | RDQXEZIOYQUHHX-BKQXGZDCSA-N | 264.413 | 1.861 | 0 | 10 | CDAE | null | N[C@@H]1CCC[C@@H]2CN(C[C@H]3CC[C@@H]4C[C@H]3CO4)C[C@H]21 | true | CC1CCCC2CC(CC3CCC4CCC3C4)CC12 | C1CCC2CN(CC3CCC4CC3CO4)CC2C1 | 264.413 | 75.8174 | 1.8607 | 3 | 1 |
COC[C@@H](CC(=O)O)NC(=O)N(C)C[C@@H](C)C(F)F | 2,127,520,294 | WSQBWEGNXHIQSA-HTQZYQBOSA-N | 282.287 | 1.019 | 0 | 10 | CDAE | null | COC[C@@H](CC(=O)O)NC(=O)N(C)C[C@@H](C)C(F)F | true | CCCC(CC(C)C)CC(C)C(C)CC(C)C(C)C | 282.287 | 64.2465 | 1.0187 | 3 | 2 | |
O=C(O)c1ccc(Cl)c(N2CC[C@H]3COC[C@@H]3C2)n1 | 2,125,433,568 | GUUHEOQNMWJBGK-IUCAKERBSA-N | 282.727 | 1.906 | 0 | 10 | CDAE | null | O=C(O)c1ccc(Cl)c(N2CC[C@H]3COC[C@@H]3C2)n1 | true | CC(C)C1CCC(C)C(C2CCC3CCCC3C2)C1 | c1ccc(N2CCC3COCC3C2)nc1 | 282.727 | 70.8353 | 1.9059 | 4 | 1 |
Cc1ccncc1CNC(=O)N1CC[C@@H](N2CC=CC2)C1 | 334,779,328 | MGNKKUMZXHQBAU-OAHLLOKOSA-N | 286.379 | 1.546 | 0 | 10 | CDAE | null | Cc1ccncc1CNC(=O)N1CC[C@@H](N2CC=CC2)C1 | true | CC1CCCCC1CCC(C)C1CCC(C2CCCC2)C1 | O=C(NCc1cccnc1)N1CCC(N2CC=CC2)C1 | 286.379 | 81.9007 | 1.54572 | 3 | 1 |
O=C(CN1CC(F)C1)NCc1ccccc1Cl | 1,848,456,251 | LVTFNLZHMPURSJ-UHFFFAOYSA-N | 256.708 | 1.61 | 0 | 10 | CDAE | null | O=C(CN1CC(F)C1)NCc1ccccc1Cl | true | CC(CCC1CCCCC1C)CC1CC(C)C1 | O=C(CN1CCC1)NCc1ccccc1 | 256.708 | 64.6347 | 1.6099 | 2 | 1 |
C[C@@H]1CCC[C@@H](Nc2cc(NN)nc(N)n2)CC1 | 300,380,853 | MXXJSENICPMZGC-RKDXNWHRSA-N | 250.35 | 1.725 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@@H](Nc2cc(NN)nc(N)n2)CC1 | true | CCC1CC(C)CC(CC2CCCC(C)CC2)C1 | c1cc(NC2CCCCCC2)ncn1 | 250.35 | 73.9142 | 1.7251 | 6 | 4 |
O=C(O)C[C@H]1CCCN(C[C@H]2[C@@H]3C[C@H]2CN3)CC1 | 2,311,873,139 | BGRJMSRMTQDCFB-RVMXOQNASA-N | 252.358 | 1.171 | 0 | 10 | CDAE | null | O=C(O)C[C@H]1CCCN(C[C@@H]2[C@@H]3CN[C@H]2C3)CC1 | false | CC(C)CC1CCCC(CC2C3CCC2C3)CC1 | C1CCCN(CC2C3CNC2C3)CC1 | 252.358 | 69.4215 | 1.1711 | 3 | 2 |
O=C(NC1(C(F)(F)F)CC=CC1)[C@@H]1CNCCSC1 | 2,272,274,795 | FRRYPMRGGSHVME-SECBINFHSA-N | 294.342 | 1.706 | 0 | 10 | CDAE | null | O=C(NC1(C(F)(F)F)CC=CC1)[C@@H]1CNCCSC1 | true | CC(CC1(C(C)(C)C)CCCC1)C1CCCCCC1 | O=C(NC1CC=CC1)C1CNCCSC1 | 294.342 | 68.9874 | 1.7063 | 3 | 2 |
CCN(C[C@@H](C)O)c1nc(C(C)(C)C)ncc1N | 2,258,713,898 | FXPNPDNOWJSIAV-SECBINFHSA-N | 252.362 | 1.563 | 0 | 10 | CDAE | null | CCN(C[C@@H](C)O)c1nc(C(C)(C)C)ncc1N | true | CCC(CC(C)C)C1CC(C(C)(C)C)CCC1C | c1cncnc1 | 252.362 | 74.7122 | 1.5634 | 5 | 2 |
C[C@@H](Cn1c(=N)[nH]c2cc(Cl)cnc21)N1CCC1 | 2,041,308,467 | SJLCRGKETOUAMZ-QMMMGPOBSA-N | 265.748 | 1.591 | 0 | 10 | CDAE | null | C[C@@H](Cn1c(=N)[nH]c2cc(Cl)cnc21)N1CCC1 | true | CC1CCC2C(C1)CC(C)C2CC(C)C1CCC1 | N=c1[nH]c2cccnc2n1CCN1CCC1 | 265.748 | 70.6004 | 1.59147 | 4 | 2 |
CO[C@H]1C[C@@H](N(C)C(=O)c2ccc(CN)cc2C)C1 | 2,229,084,911 | AFHZVVXVGBTXKE-BETUJISGSA-N | 262.353 | 1.703 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H](N(C)C(=O)c2ccc(CN)cc2C)C1 | true | CCC1CCC(C(C)C(C)C2CC(CC)C2)C(C)C1 | O=C(NC1CCC1)c1ccccc1 | 262.353 | 74.9829 | 1.70312 | 3 | 1 |
C[C@@H]1C(=O)N[C@H](C(C)(C)C)C(=O)N1CC=C(F)F | 2,256,986,979 | ALOGXZDPFSNLES-APPZFPTMSA-N | 260.284 | 1.528 | 0 | 10 | CDAE | null | C[C@@H]1C(=O)N[C@H](C(C)(C)C)C(=O)N1CC=C(F)F | true | CC(C)CCC1C(C)C(C)CC(C(C)(C)C)C1C | O=C1CNC(=O)CN1 | 260.284 | 62.8597 | 1.5284 | 2 | 1 |
O=C(CCOCC(F)(F)F)N1CC[C@H](CCCO)C1 | 1,629,835,009 | QQLDTGKBIHEGJZ-JTQLQIEISA-N | 283.29 | 1.576 | 0 | 10 | CDAE | null | O=C(CCOCC(F)(F)F)N1CC[C@H](CCCO)C1 | true | CCCCC1CCC(C(C)CCCCC(C)(C)C)C1 | C1CCNC1 | 283.29 | 62.4978 | 1.5764 | 3 | 1 |
COc1ccc(F)cc1CNC(=O)c1n[nH]c(C)c1O | 681,747,015 | FEIVQBHTHLRNLG-UHFFFAOYSA-N | 279.271 | 1.501 | 0 | 10 | CDAE | null | COc1ccc(F)cc1CNC(=O)c1n[nH]c(C)c1O | true | CCC1CCC(C)CC1CCC(C)C1CCC(C)C1C | O=C(NCc1ccccc1)c1cc[nH]n1 | 279.271 | 69.1117 | 1.50142 | 4 | 3 |
Cc1cc(C(F)(F)F)nc(=NCC[C@H]2CCNC2=O)[nH]1 | 2,196,748,884 | FGTYCFMUOONCPJ-MRVPVSSYSA-N | 288.273 | 1.164 | 0 | 10 | CDAE | null | Cc1cc(C(F)(F)F)nc(=NCC[C@H]2CCNC2=O)[nH]1 | true | CC1CC(CCCC2CCCC2C)CC(C(C)(C)C)C1 | O=C1NCCC1CCN=c1nccc[nH]1 | 288.273 | 64.4904 | 1.16382 | 3 | 2 |
CNc1ccc(C(=O)N[C@@H]2CCO[C@H]2C2CC2)nc1 | 234,549,155 | AAZSFAJTYWUEIG-YPMHNXCESA-N | 261.325 | 1.421 | 0 | 10 | CDAE | null | CNc1ccc(C(=O)N[C@@H]2CCO[C@H]2C2CC2)nc1 | true | CCC1CCC(C(C)CC2CCCC2C2CC2)CC1 | O=C(NC1CCOC1C1CC1)c1ccccn1 | 261.325 | 72.1189 | 1.4206 | 4 | 2 |
COC[C@H]1C=CCN1[C@@H](CN)c1c(F)cccc1OC | 2,203,468,660 | YBOZBPIOAMESJR-YPMHNXCESA-N | 280.343 | 1.721 | 0 | 10 | CDAE | null | COC[C@H]1C=CCN1[C@@H](CN)c1c(F)cccc1OC | true | CCCC1CCCC1C(CC)C1C(C)CCCC1CC | C1=CCN(Cc2ccccc2)C1 | 280.343 | 76.2574 | 1.7209 | 4 | 1 |
C[C@@H]1C[C@@H]2CNC[C@@H]2N1C(=O)C[C@@H](CC(=O)O)C1CC1 | 2,151,989,786 | NGKAOIZOEOJIBO-MGAJPHDKSA-N | 280.368 | 1.086 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]2CNC[C@@H]2N1C(=O)C[C@@H](CC(=O)O)C1CC1 | true | CC(C)CC(CC(C)C1C(C)CC2CCCC21)C1CC1 | O=C(CCC1CC1)N1CCC2CNCC21 | 280.368 | 74.1565 | 1.0862 | 3 | 2 |
CO[C@H]1CC(C)(C)CC[C@@H]1N(C)C(=O)C[C@@H](C)N | 2,043,858,597 | WXPMQXKMDIEKBS-WOPDTQHZSA-N | 256.39 | 1.776 | 0 | 10 | CDAE | null | CO[C@H]1CC(C)(C)CC[C@@H]1N(C)C(=O)C[C@@H](C)N | true | CCC1CC(C)(C)CCC1C(C)C(C)CC(C)C | C1CCCCC1 | 256.39 | 73.2534 | 1.7758 | 3 | 1 |
CCn1nnnc1SCc1ccnc(C(=O)O)c1 | 706,575,803 | WSHAMEZJZLZAGL-UHFFFAOYSA-N | 265.298 | 1.079 | 0 | 10 | CDAE | null | CCn1nnnc1SCc1ccnc(C(=O)O)c1 | true | CCC1CCCC1CCC1CCCC(C(C)C)C1 | c1cc(CSc2nnn[nH]2)ccn1 | 265.298 | 64.2483 | 1.0785 | 7 | 1 |
CCCOc1cccc([C@H](C(=O)O)N(CC)CCO)c1 | 212,276,883 | SKKQZUPKJGQBKL-CQSZACIVSA-N | 281.352 | 1.915 | 0 | 10 | CDAE | null | CCCOc1cccc([C@H](C(=O)O)N(CC)CCO)c1 | true | CCCCC1CCCC(C(C(C)C)C(CC)CCC)C1 | c1ccccc1 | 281.352 | 76.9376 | 1.9153 | 4 | 2 |
Nc1cc(N)nc(Sc2ncccc2CNC2CC2)n1 | 236,383,328 | ZUHPNPWCJFHTNI-UHFFFAOYSA-N | 288.38 | 1.439 | 0 | 10 | CDAE | null | Nc1cc(N)nc(Sc2ncccc2CNC2CC2)n1 | true | CC1CC(C)CC(CC2CCCCC2CCC2CC2)C1 | c1cnc(Sc2ncccc2CNC2CC2)nc1 | 288.38 | 79.0785 | 1.4392 | 7 | 3 |
CO[C@]1(C)CCCN(C(=O)[C@@H]2CCn3cc(C)nc3C2)C1 | 626,725,946 | JSRVWFVXSRLKBO-CZUORRHYSA-N | 291.395 | 1.781 | 0 | 10 | CDAE | null | CO[C@]1(C)CCCN(C(=O)[C@@H]2CCn3cc(C)nc3C2)C1 | true | CCC1(C)CCCC(C(C)C2CCC3CC(C)CC3C2)C1 | O=C(C1CCn2ccnc2C1)N1CCCCC1 | 291.395 | 80.003 | 1.78142 | 4 | 0 |
CCCOCC(=O)N1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)C(C)C | 1,574,172,486 | WWTJIQARIDUOHL-AGIUHOORSA-N | 282.384 | 1.317 | 0 | 10 | CDAE | null | CCCOCC(=O)N1[C@@H]2CC[C@H]1[C@@H](NC(=O)C(C)C)C2 | false | CCCCCC(C)C1C2CCC1C(CC(C)C(C)C)C2 | C1CC2CCC1N2 | 282.384 | 76.1517 | 1.3171 | 3 | 1 |
N[C@H]1CCC[C@H]1CCN=c1ccnc(C(F)(F)F)[nH]1 | 1,913,716,376 | XGNFNRDLDYDACO-IUCAKERBSA-N | 274.29 | 1.847 | 0 | 10 | CDAE | null | N[C@H]1CCC[C@H]1CCN=c1ccnc(C(F)(F)F)[nH]1 | true | CC1CCCC1CCCC1CCCC(C(C)(C)C)C1 | c1cc(=NCCC2CCCC2)[nH]cn1 | 274.29 | 63.9531 | 1.8467 | 3 | 2 |
O=C(/C=C(\C(=O)O)C(F)(F)F)NCC1CC(F)C1 | 2,313,951,343 | NHKDTDCSRHJOGN-XVNBXDOJSA-N | 269.194 | 1.424 | 0 | 10 | CDAE | null | O=C(/C=C(\C(=O)O)C(F)(F)F)NCC1CC(F)C1 | true | CC1CC(CCC(C)CC(C(C)C)C(C)(C)C)C1 | C1CCC1 | 269.194 | 52.4035 | 1.424 | 2 | 2 |
CCc1ccc(C(=O)N2CC[C@H](NC)[C@@H](OC)C2)s1 | 2,090,582,086 | CBNLJQBUTGRVMB-RYUDHWBXSA-N | 282.409 | 1.759 | 0 | 10 | CDAE | null | CCc1ccc(C(=O)N2CC[C@H](NC)[C@@H](OC)C2)s1 | true | CCC1CCC(C(C)C2CCC(CC)C(CC)C2)C1 | O=C(c1cccs1)N1CCCCC1 | 282.409 | 77.8622 | 1.7594 | 4 | 1 |
C[C@@H]1C[C@@H](O)CN(c2cc(Cl)c(C(N)=O)cc2F)C1 | 2,120,877,639 | OFYDWHSBMORYQC-HTQZYQBOSA-N | 286.734 | 1.785 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](O)CN(c2cc(Cl)c(C(N)=O)cc2F)C1 | true | CC1CC(C)CC(C2CC(C)C(C(C)C)CC2C)C1 | c1ccc(N2CCCCC2)cc1 | 286.734 | 71.9287 | 1.7851 | 3 | 2 |
COC[C@H]1CCN1S(=O)(=O)C[C@H]1CCCC(F)(F)C1 | 632,364,690 | CDGIWRHIYNZCRG-WDEREUQCSA-N | 297.367 | 1.862 | 0 | 10 | CDAE | null | COC[C@H]1CCN1S(=O)(=O)C[C@H]1CCCC(F)(F)C1 | true | CCCC1CCC1C(C)(C)CC1CCCC(C)(C)C1 | O=S(=O)(CC1CCCCC1)N1CCC1 | 297.367 | 67.6788 | 1.8624 | 3 | 0 |
CO[C@]1(C(F)F)C[C@H](C[C@H](O)[C@H]2N[C@@H]3CC[C@H]2C3)C1 | 2,343,041,915 | RALSINKQBLZPGU-WKBUVWPXSA-N | 275.339 | 1.938 | 0 | 10 | CDAE | null | CO[C@]1(C(F)F)C[C@H](C[C@H](O)[C@H]2N[C@@H]3CC[C@H]2C3)C1 | true | CCC1(C(C)C)CC(CC(C)C2CC3CCC2C3)C1 | C1CC(CCC2NC3CCC2C3)C1 | 275.339 | 67.1445 | 1.9382 | 3 | 2 |
COC[C@@]1(CN[C@@H](C)c2nc(C)cs2)CNCCO1 | 710,804,083 | CAJDTNDBYKMOLV-AAEUAGOBSA-N | 285.413 | 1.107 | 0 | 10 | CDAE | null | COC[C@@]1(CN[C@@H](C)c2nc(C)cs2)CNCCO1 | true | CCCC1(CCC(C)C2CCC(C)C2)CCCCC1 | c1csc(CNCC2CNCCO2)n1 | 285.413 | 76.6974 | 1.10712 | 6 | 2 |
CN1CC(=O)N(c2ccccc2Br)CC1=O | 259,229,055 | KVMOQOQRWOJYFK-UHFFFAOYSA-N | 283.125 | 1.254 | 0 | 10 | CDAE | null | CN1CC(=O)N(c2ccccc2Br)CC1=O | true | CC1CC(C)C(C2CCCCC2C)CC1C | O=C1CN(c2ccccc2)C(=O)CN1 | 283.125 | 64.132 | 1.2541 | 2 | 0 |
Cc1n[nH]c(N)c1C(=O)N[C@@H](C)Cc1ccccc1 | 62,191,479 | WMIJFACHGCCAGV-VIFPVBQESA-N | 258.325 | 1.661 | 0 | 10 | CDAE | null | Cc1n[nH]c(N)c1C(=O)N[C@@H](C)Cc1ccccc1 | true | CC(CC1CCCCC1)CC(C)C1C(C)CCC1C | O=C(NCCc1ccccc1)c1cn[nH]c1 | 258.325 | 74.8113 | 1.66132 | 3 | 3 |
C[C@@H](NC(=O)CNC1CCCC1)C(=O)N1CCCCC1 | 37,769,776 | BFJZGGHWNQIHSE-GFCCVEGCSA-N | 281.4 | 1.036 | 0 | 10 | CDAE | null | C[C@@H](NC(=O)CNC1CCCC1)C(=O)N1CCCCC1 | true | CC(CCC1CCCC1)CC(C)C(C)C1CCCCC1 | O=C(CNC1CCCC1)NCC(=O)N1CCCCC1 | 281.4 | 78.2944 | 1.0358 | 3 | 2 |
N[C@@H]1CCCC[C@H]1CCC(=O)NCCC1(CO)CC1 | 2,087,466,339 | ZKXKOCJQUIQIOU-QWHCGFSZSA-N | 268.401 | 1.563 | 0 | 10 | CDAE | null | N[C@@H]1CCCC[C@H]1CCC(=O)NCCC1(CO)CC1 | true | CCC1(CCCC(C)CCC2CCCCC2C)CC1 | O=C(CCC1CCCCC1)NCCC1CC1 | 268.401 | 75.5469 | 1.5629 | 3 | 3 |
CN(C(=O)C1(N(C)C)CCC1)[C@@H](CNCCF)C1CC1 | 1,571,361,606 | SAZDCXDTWLERRO-ZDUSSCGKSA-N | 285.407 | 1.267 | 0 | 10 | CDAE | null | CN(C(=O)C1(N(C)C)CCC1)[C@@H](CNCCF)C1CC1 | true | CCCCCC(C1CC1)C(C)C(C)C1(C(C)C)CCC1 | O=C(NCC1CC1)C1CCC1 | 285.407 | 78.3957 | 1.2668 | 3 | 1 |
Cc1cc(C(=O)N[C@H]2C[C@@H]3C[C@@H]3C2)n2nc(C)cc2n1 | 818,105,989 | RPMRYKLEYJHQOM-ZSBIGDGJSA-N | 270.336 | 1.874 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N[C@H]2C[C@@H]3C[C@@H]3C2)n2nc(C)cc2n1 | true | CC1CC2CC(C)CC2C(C(C)CC2CC3CC3C2)C1 | O=C(NC1CC2CC2C1)c1ccnc2ccnn12 | 270.336 | 74.5462 | 1.87444 | 4 | 1 |
C1C[C@H](CN2CCOCC2)CN(C[C@@H]2C[C@@]23CCOC3)C1 | 886,192,373 | SVLVTQINXFCZEH-IXDOHACOSA-N | 294.439 | 1.457 | 0 | 10 | CDAE | null | C1C[C@H](CN2CCOCC2)CN(C[C@@H]2C[C@@]23CCOC3)C1 | true | C1CCC(CC2CCCC(CC3CC34CCCC4)C2)CC1 | C1CC(CN2CCOCC2)CN(CC2CC23CCOC3)C1 | 294.439 | 82.399 | 1.4572 | 4 | 0 |
CN(CC12COC(C)(C1)C2)[C@@](C)(CN)[C@H]1CCSC1 | 2,138,118,934 | UKWQZTXBNXFLON-LQULJDIASA-N | 284.469 | 1.958 | 0 | 10 | CDAE | null | CN(CC12COC(C)(C1)C2)[C@@](C)(CN)[C@H]1CCSC1 | true | CCC(C)(C(C)CC12CCC(C)(C1)C2)C1CCCC1 | C1CC(CNCC23COC(C2)C3)CS1 | 284.469 | 81.5454 | 1.9578 | 4 | 1 |
C[C@H]1C(C)(C)C[C@]1(OCC1COCCOC1)C(=O)O | 2,340,639,790 | HDGIKJPGVHYCIT-IINYFYTJSA-N | 272.341 | 1.555 | 0 | 10 | CDAE | null | C[C@H]1C(C)(C)C[C@]1(OCC1COCCOC1)C(=O)O | true | CC(C)C1(CCC2CCCCCC2)CC(C)(C)C1C | C1CC(OCC2COCCOC2)C1 | 272.341 | 69.0088 | 1.5554 | 4 | 1 |
C[C@H](NC[C@]12CNC[C@H]1COC2)[C@]12CCCC[C@@H]1C2 | 2,329,363,522 | RVORIKMLWNGWFP-XFIYOXNOSA-N | 264.413 | 1.781 | 0 | 10 | CDAE | null | C[C@H](NC[C@]12CNC[C@H]1COC2)[C@]12CCCC[C@@H]1C2 | true | CC(CCC12CCCC1CCC2)C12CCCCC1C2 | C1CCC2(CNCC34CNCC3COC4)CC2C1 | 264.413 | 76.0844 | 1.7808 | 3 | 2 |
Cn1ncc(C2CC2)c1C(=O)[C@H](O)[C@H]1CNC(C)(C)C1 | 2,193,383,814 | BVTNRYPKESKZCC-ZWNOBZJWSA-N | 277.368 | 1.229 | 0 | 10 | CDAE | null | Cn1ncc(C2CC2)c1C(=O)[C@H](O)[C@H]1CNC(C)(C)C1 | true | CC1CCC(C2CC2)C1C(C)C(C)C1CCC(C)(C)C1 | O=C(CC1CCNC1)c1[nH]ncc1C1CC1 | 277.368 | 75.709 | 1.2292 | 5 | 2 |
CN(C)C[C@H]1CCCCN1CC1(O)C[C@@H]2CC[C@H](C1)N2 | 404,893,916 | FDENEEVIPIMGNC-IUOOZAAYSA-N | 281.444 | 1.048 | 0 | 10 | CDAE | null | CN(C)C[C@H]1CCCCN1CC1(O)C[C@H]2CC[C@@H](C1)N2 | false | CC(C)CC1CCCCC1CC1(C)CC2CCC(C2)C1 | C1CCN(CC2CC3CCC(C2)N3)CC1 | 281.444 | 81.8955 | 1.048 | 4 | 2 |
CO[C@H]1C[C@H]2[C@H](C1)C[C@]2(O)CC(C)(C)CS(C)(=O)=O | 2,133,955,185 | YSPXVTKPNBHEFT-NMKXLXIOSA-N | 290.425 | 1.623 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@](O)(CC(C)(C)CS(C)(=O)=O)[C@H]2C1 | false | CCC1CC2CC(C)(CC(C)(C)CC(C)(C)C)C2C1 | C1CC2CCC2C1 | 290.425 | 74.6866 | 1.6233 | 4 | 1 |
CNC[C@@H]1CCCCN1C(=O)C(=O)N1CC[C@H](C(C)C)C1 | 1,332,000,957 | OWCDTEKEIPXJMK-KBPBESRZSA-N | 295.427 | 1.091 | 0 | 10 | CDAE | null | CNC[C@@H]1CCCCN1C(=O)C(=O)N1CC[C@H](C(C)C)C1 | true | CCCC1CCCCC1C(C)C(C)C1CCC(C(C)C)C1 | O=C(C(=O)N1CCCC1)N1CCCCC1 | 295.427 | 82.8037 | 1.0914 | 3 | 1 |
O=C(NC[C@@H]1CNCCCO1)[C@@]12CCCC[C@@H]1CCC2 | 2,149,056,672 | LFVFXSHVPIZBKA-IJEWVQPXSA-N | 280.412 | 1.842 | 0 | 10 | CDAE | null | O=C(NC[C@@H]1CNCCCO1)[C@@]12CCCC[C@@H]1CCC2 | true | CC(CCC1CCCCCC1)C12CCCCC1CCC2 | O=C(NCC1CNCCCO1)C12CCCCC1CCC2 | 280.412 | 78.4784 | 1.8416 | 3 | 2 |
CCN[C@@]1(C(N)=O)CCC[C@@H]1CCSc1ncccn1 | 93,629,509 | PNLRMWQUKFEJRM-RISCZKNCSA-N | 294.424 | 1.593 | 0 | 10 | CDAE | null | CCN[C@@]1(C(N)=O)CCC[C@@H]1CCSc1ncccn1 | true | CCCC1(C(C)C)CCCC1CCCC1CCCCC1 | c1cnc(SCCC2CCCC2)nc1 | 294.424 | 80.3161 | 1.5925 | 5 | 2 |
COc1nc(C(=O)[C@]2(O)CCCNC23CCCC3)cs1 | 2,204,352,643 | ZQFBXJDJUMAVCU-CQSZACIVSA-N | 296.392 | 1.762 | 0 | 10 | CDAE | null | COc1nc(C(=O)[C@]2(O)CCCNC23CCCC3)cs1 | true | CCC1CCC(C(C)C2(C)CCCCC23CCCC3)C1 | O=C(c1cscn1)C1CCCNC12CCCC2 | 296.392 | 76.382 | 1.7617 | 6 | 2 |
O=C(O)C[C@@H]1CCN(c2nnc(C3CCOCC3)s2)C1 | 1,969,921,325 | KIZJNZPFRMQIGP-VIFPVBQESA-N | 297.38 | 1.733 | 0 | 10 | CDAE | null | O=C(O)C[C@@H]1CCN(c2nnc(C3CCOCC3)s2)C1 | true | CC(C)CC1CCC(C2CCC(C3CCCCC3)C2)C1 | C1CCN(c2nnc(C3CCOCC3)s2)C1 | 297.38 | 75.2758 | 1.7331 | 6 | 1 |
CCN[C@]1(CO)CC[C@H](N2CCC[C@@]3(CCCO3)C2)C1 | 2,150,786,993 | COWAGMLSGBHBGH-ARFHVFGLSA-N | 282.428 | 1.525 | 0 | 10 | CDAE | null | CCN[C@]1(CO)CC[C@H](N2CCC[C@@]3(CCCO3)C2)C1 | true | CCCC1(CC)CCC(C2CCCC3(CCCC3)C2)C1 | C1CCC(N2CCCC3(CCCO3)C2)C1 | 282.428 | 79.8565 | 1.5245 | 4 | 2 |
Cc1ncc([C@@]2(OCCCN)CN3CCC2CC3)cn1 | 2,293,712,633 | WFIDPHLHNLSNNZ-OAHLLOKOSA-N | 276.384 | 1.071 | 0 | 10 | CDAE | null | Cc1ncc([C@@]2(OCCCN)CN3CCC2CC3)cn1 | true | CCCCCC1(C2CCC(C)CC2)CC2CCC1CC2 | c1ncc(C2CN3CCC2CC3)cn1 | 276.384 | 77.2344 | 1.07132 | 5 | 1 |
C[C@@H]1C[C@H](C(=O)O)N(S(=O)(=O)C[C@H]2CCC[C@H]2C)C1 | 2,103,035,469 | DMZZZOYSQXQTKQ-DDHJBXDOSA-N | 289.397 | 1.547 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C(=O)O)N(S(=O)(=O)C[C@H]2CCC[C@H]2C)C1 | true | CC1CC(C(C)C)C(C(C)(C)CC2CCCC2C)C1 | O=S(=O)(CC1CCCC1)N1CCCC1 | 289.397 | 72.2026 | 1.5474 | 3 | 1 |
CC(C)(C)n1nnc([C@H](O)C(=O)c2ccc(F)cc2)n1 | 2,147,297,025 | HQDPWBMIXQRKDO-LLVKDONJSA-N | 278.287 | 1.484 | 0 | 10 | CDAE | null | CC(C)(C)n1nnc([C@H](O)C(=O)c2ccc(F)cc2)n1 | true | CC1CCC(C(C)C(C)C2CCC(C(C)(C)C)C2)CC1 | O=C(Cc1nn[nH]n1)c1ccccc1 | 278.287 | 68.5033 | 1.4835 | 6 | 1 |
C[C@H](CN(C)C(=O)c1cc(C(F)F)ncn1)NCCF | 1,425,589,778 | DZINQYRDIHIKFS-MRVPVSSYSA-N | 290.289 | 1.434 | 0 | 10 | CDAE | null | C[C@H](CN(C)C(=O)c1cc(C(F)F)ncn1)NCCF | true | CCCCC(C)CC(C)C(C)C1CCCC(C(C)C)C1 | c1cncnc1 | 290.289 | 67.3892 | 1.4338 | 4 | 1 |
CNC(=O)NC(=O)CCN(C)[C@H]1CCC[C@@H]1SC | 1,971,449,808 | OLJSTAMJLCSDQV-UWVGGRQHSA-N | 273.402 | 1.048 | 0 | 10 | CDAE | null | CNC(=O)NC(=O)CCN(C)[C@H]1CCC[C@@H]1SC | true | CCC(C)CC(C)CCC(C)C1CCCC1CC | C1CCCC1 | 273.402 | 74.7874 | 1.048 | 4 | 2 |
CO[C@]1(CN(C)C(=O)[C@H]2CCCN[C@H]2C)CCCOC1 | 2,166,162,333 | CKOBIXWKJGIUHK-YDHLFZDLSA-N | 284.4 | 1.029 | 0 | 10 | CDAE | null | CO[C@]1(CN(C)C(=O)[C@H]2CCCN[C@H]2C)CCCOC1 | true | CCC1(CC(C)C(C)C2CCCCC2C)CCCCC1 | O=C(NCC1CCCOC1)C1CCCNC1 | 284.4 | 77.6187 | 1.0285 | 4 | 1 |
CC[C@H](C)CN(CC)C[C@@H]1[C@@H](O)C[C@@H](OC)[C@@H]1OC | 2,329,806,138 | JDKUUNVZNNFLSP-XPABHHOTSA-N | 273.417 | 1.765 | 0 | 10 | CDAE | null | CC[C@H](C)CN(CC)C[C@H]1[C@@H](OC)[C@H](OC)C[C@@H]1O | false | CCC(C)CC(CC)CC1C(C)CC(CC)C1CC | C1CCCC1 | 273.417 | 77.2768 | 1.7652 | 4 | 1 |
CC(C)c1nn(C)c(N2CCC[C@H]2C[C@H](C)O)c1N | 311,378,399 | WRHNDKKPHNAEJF-QWRGUYRKSA-N | 266.389 | 1.865 | 0 | 10 | CDAE | null | CC(C)c1nn(C)c(N2CCC[C@H]2C[C@H](C)O)c1N | true | CC(C)CC1CCCC1C1C(C)CC(C(C)C)C1C | c1cc(N2CCCC2)[nH]n1 | 266.389 | 78.3752 | 1.8654 | 5 | 2 |
N[C@@H]1CCC[C@H](CN2CC(=O)N[C@@H]3CCCC[C@@H]32)C1 | 1,969,135,474 | XNMCSLVDJVUPLL-DGAVXFQQSA-N | 265.401 | 1.247 | 0 | 10 | CDAE | null | N[C@@H]1CCC[C@H](CN2CC(=O)N[C@@H]3CCCC[C@@H]32)C1 | true | CC1CCCC(CC2CC(C)CC3CCCCC32)C1 | O=C1CN(CC2CCCCC2)C2CCCCC2N1 | 265.401 | 75.6931 | 1.2469 | 3 | 2 |
CO[C@](C)(CO)CNC(=O)[C@@H]1CCC(=O)[C@@H](C)C1(C)C | 655,217,865 | QDAZAEFNVZVSEQ-ZETOZRRWSA-N | 285.384 | 1.141 | 0 | 10 | CDAE | null | CO[C@](C)(CO)CNC(=O)[C@@H]1CCC(=O)[C@@H](C)C1(C)C | true | CCC(C)(CC)CCC(C)C1CCC(C)C(C)C1(C)C | O=C1CCCCC1 | 285.384 | 76.1855 | 1.1414 | 4 | 2 |
COc1ccc2c(c1)CCN(C[C@@H](N)[C@H](C)F)C2 | 2,223,965,148 | FINFNUIZHSTGCF-IINYFYTJSA-N | 252.333 | 1.739 | 0 | 10 | CDAE | null | COc1ccc2c(c1)CCN(C[C@@H](N)[C@H](C)F)C2 | true | CCC1CCC2CC(CC(C)C(C)C)CCC2C1 | c1ccc2c(c1)CCNC2 | 252.333 | 70.5204 | 1.7386 | 3 | 1 |
CCCN[C@@]1(CO)CC[C@H](N(C)CCC(F)F)C1 | 2,035,506,256 | VDEBOVUNGKMWDT-AAEUAGOBSA-N | 264.36 | 1.857 | 0 | 10 | CDAE | null | CCCN[C@@]1(CO)CC[C@H](N(C)CCC(F)F)C1 | true | CCCCC1(CC)CCC(C(C)CCC(C)C)C1 | C1CCCC1 | 264.36 | 69.0005 | 1.8566 | 3 | 2 |
CCC(CC)(C(=N)NO)C(=O)NC1(CN(C)C)CCC1 | 393,512,022 | GPZQKLSLKQDZFR-UHFFFAOYSA-N | 284.404 | 1.349 | 0 | 10 | CDAE | null | CCC(CC)(C(=N)NO)C(=O)NC1(CN(C)C)CCC1 | true | CCC(C)C(CC)(CC)C(C)CC1(CC(C)C)CCC1 | C1CCC1 | 284.404 | 78.9426 | 1.34937 | 4 | 4 |
CCOC(=O)c1[nH]c([C@H]2CNC[C@H](C)C2)nc1CC | 1,913,423,234 | YCXOTHIZJBBRGD-NXEZZACHSA-N | 265.357 | 1.862 | 0 | 10 | CDAE | null | CCOC(=O)c1[nH]c([C@H]2CNC[C@H](C)C2)nc1CC | true | CCCC(C)C1CC(C2CCCC(C)C2)CC1CC | c1c[nH]c(C2CCCNC2)n1 | 265.357 | 73.3139 | 1.8618 | 4 | 2 |
O=C(c1nc2c(s1)CCC2)[C@H]1CCS(=O)(=O)C1 | 1,942,518,578 | NQQGAYWOMJDLRW-ZETCQYMHSA-N | 271.363 | 1.249 | 0 | 10 | CDAE | null | O=C(c1nc2c(s1)CCC2)[C@H]1CCS(=O)(=O)C1 | true | CC(C1CC2CCCC2C1)C1CCC(C)(C)C1 | O=C(c1nc2c(s1)CCC2)C1CCS(=O)(=O)C1 | 271.363 | 65.2303 | 1.2492 | 5 | 0 |
CCCCCN1C(=O)N[C@H](Cc2ccccn2)C1=O | 349,036,863 | ZXVRVARVGAZBQQ-GFCCVEGCSA-N | 261.325 | 1.735 | 0 | 10 | CDAE | null | CCCCCN1C(=O)N[C@H](Cc2ccccn2)C1=O | true | CCCCCC1C(C)CC(CC2CCCCC2)C1C | O=C1NC(=O)C(Cc2ccccn2)N1 | 261.325 | 71.4987 | 1.7347 | 3 | 1 |
CCN(C)C(=O)CCN[C@H]1CCCC[C@H]1N(C)C | 2,053,483,248 | VSWROVJBSYWEJU-QWHCGFSZSA-N | 255.406 | 1.317 | 0 | 10 | CDAE | null | CCN(C)C(=O)CCN[C@H]1CCCC[C@H]1N(C)C | true | CCC(C)C(C)CCCC1CCCCC1C(C)C | C1CCCCC1 | 255.406 | 75.6617 | 1.3172 | 3 | 1 |
C[C@H]1C(=O)CCCN1CC(=O)N(C)Cc1cccs1 | 932,862,300 | FNMDXZGDOAKANP-NSHDSACASA-N | 280.393 | 1.76 | 0 | 10 | CDAE | null | C[C@H]1C(=O)CCCN1CC(=O)N(C)Cc1cccs1 | true | CC(CC1CCCC1)C(C)CC1CCCC(C)C1C | O=C1CCCN(CC(=O)NCc2cccs2)C1 | 280.393 | 76.069 | 1.7599 | 4 | 0 |
CN(C)c1ncc(CO[C@@H]2CC[C@H](C(=O)O)C2)s1 | 2,054,484,976 | BQXGYXDXLXFZCU-DTWKUNHWSA-N | 270.354 | 1.979 | 0 | 10 | CDAE | null | CN(C)c1ncc(CO[C@@H]2CC[C@H](C(=O)O)C2)s1 | true | CC(C)C1CCC(CCC2CCC(C(C)C)C2)C1 | c1ncc(COC2CCCC2)s1 | 270.354 | 69.9948 | 1.979 | 5 | 1 |
CN(CC1(F)CCC1)[C@H]1CCOC2(CCC2)[C@@H]1O | 2,057,677,808 | QQJSPMFIDSEZJE-NWDGAFQWSA-N | 257.349 | 1.883 | 0 | 10 | CDAE | null | CN(CC1(F)CCC1)[C@H]1CCOC2(CCC2)[C@@H]1O | true | CC(CC1(C)CCC1)C1CCCC2(CCC2)C1C | C1CC(CNC2CCOC3(CCC3)C2)C1 | 257.349 | 67.2658 | 1.8829 | 3 | 1 |
C[C@H](O)C1CCN(C[C@@H]2CC[C@@H]3COC[C@@H]3O2)CC1 | 2,351,600,773 | ZFLKADHSDNZHHT-ATGSNQNLSA-N | 269.385 | 1.273 | 0 | 10 | CDAE | null | C[C@H](O)C1CCN(C[C@@H]2CC[C@@H]3COC[C@@H]3O2)CC1 | true | CC(C)C1CCC(CC2CCC3CCCC3C2)CC1 | C1CCN(CC2CCC3COCC3O2)CC1 | 269.385 | 73.0488 | 1.2732 | 4 | 1 |
C[C@@H](N)[C@@H]1CCCN(Cc2cc(C(F)(F)F)nn2C)C1 | 923,290,478 | XGMBRMBXJWPDLT-NXEZZACHSA-N | 290.333 | 1.998 | 0 | 10 | CDAE | null | C[C@@H](N)[C@@H]1CCCN(Cc2cc(C(F)(F)F)nn2C)C1 | true | CC(C)C1CCCC(CC2CC(C(C)(C)C)CC2C)C1 | c1cc(CN2CCCCC2)[nH]n1 | 290.333 | 69.8604 | 1.9981 | 4 | 1 |
CCC[C@@H](CN)Oc1ncncc1Br | 1,884,405,716 | WAIJABOFVKIENN-ZETCQYMHSA-N | 260.135 | 1.745 | 0 | 10 | CDAE | null | CCC[C@@H](CN)Oc1ncncc1Br | true | CCCC(CC)CC1CCCCC1C | c1cncnc1 | 260.135 | 58.1104 | 1.7453 | 4 | 1 |
COCCNC[C@]1(C[C@H]2C[C@@]23CCOC3)CCCOC1 | 2,198,181,526 | LGJVTIIZGRNKHU-ARFHVFGLSA-N | 283.412 | 1.836 | 0 | 10 | CDAE | null | COCCNC[C@]1(C[C@H]2C[C@@]23CCOC3)CCCOC1 | true | CCCCCCC1(CC2CC23CCCC3)CCCCC1 | C1COCC(CC2CC23CCOC3)C1 | 283.412 | 77.8247 | 1.8359 | 4 | 1 |
CO[C@@H]1CCCCC[C@@H]1NCC[C@@H]1CCNC1=O | 2,027,943,389 | FCFFQRZBVSXYGR-FRRDWIJNSA-N | 254.374 | 1.45 | 0 | 10 | CDAE | null | CO[C@@H]1CCCCC[C@@H]1NCC[C@@H]1CCNC1=O | true | CCC1CCCCCC1CCCC1CCCC1C | O=C1NCCC1CCNC1CCCCCC1 | 254.374 | 71.4064 | 1.4499 | 3 | 2 |
CC(C)[C@@H](CN)C(=O)N[C@@H](C)CCc1nccs1 | 2,033,568,685 | CRKRWBKWJBUIIB-WDEREUQCSA-N | 269.414 | 1.811 | 0 | 10 | CDAE | null | CC(C)[C@@H](CN)C(=O)N[C@@H](C)CCc1nccs1 | true | CCC(C(C)C)C(C)CC(C)CCC1CCCC1 | c1cscn1 | 269.414 | 75.4221 | 1.8113 | 4 | 2 |
COc1nccc(N(C)C[C@H]2OCC[C@H]2F)c1N | 2,260,193,688 | HMWWNFHYDBFVGM-PSASIEDQSA-N | 255.293 | 1.236 | 0 | 10 | CDAE | null | COc1nccc(N(C)C[C@H]2OCC[C@H]2F)c1N | true | CCC1CCCC(C(C)CC2CCCC2C)C1C | c1cc(NCC2CCCO2)ccn1 | 255.293 | 67.7244 | 1.2356 | 5 | 1 |
CCOCC1(C(=O)N2CC[C@H](NCCCO)[C@@H](C)C2)CC1 | 1,715,413,029 | MPPRBNSCWJKMJN-KBPBESRZSA-N | 298.427 | 1.012 | 0 | 10 | CDAE | null | CCOCC1(C(=O)N2CC[C@H](NCCCO)[C@@H](C)C2)CC1 | true | CCCCCC1CCC(C(C)C2(CCCC)CC2)CC1C | O=C(C1CC1)N1CCCCC1 | 298.427 | 82.0145 | 1.0121 | 4 | 2 |
CC(C)(C)NC[C@]1(CN2CC(O)(C(F)F)C2)CCOC1 | 2,172,118,579 | RXCDWUASCXXTEB-ZDUSSCGKSA-N | 292.37 | 1.093 | 0 | 10 | CDAE | null | CC(C)(C)NC[C@]1(CN2CC(O)(C(F)F)C2)CCOC1 | true | CC(C)C1(C)CC(CC2(CCC(C)(C)C)CCCC2)C1 | C1CN(CC2CCOC2)C1 | 292.37 | 73.0185 | 1.093 | 4 | 2 |
O=C(CCCN1C(=O)CNC1=O)NC[C@@H]1CCCC12CC2 | 629,837,263 | UQBPBIUSKLVBEE-NSHDSACASA-N | 293.367 | 1.015 | 0 | 10 | CDAE | null | O=C(CCCN1C(=O)CNC1=O)NC[C@@H]1CCCC12CC2 | true | CC(CCCC1C(C)CCC1C)CCC1CCCC12CC2 | O=C(CCCN1C(=O)CNC1=O)NCC1CCCC12CC2 | 293.367 | 76.3634 | 1.0149 | 3 | 2 |
CCC[S@](=O)N=[S@@](C)(=O)c1cccc(N)c1 | 1,922,293,716 | OWGNPZVAIISCHA-HOTGVXAUSA-N | 260.384 | 1.799 | 0 | 10 | CDAE | null | CCC[S@](=O)N=[S@@](C)(=O)c1cccc(N)c1 | true | CCCC(C)CC(C)(C)C1CCCC(C)C1 | c1ccccc1 | 260.384 | 68.9152 | 1.7992 | 3 | 1 |
Nc1ncnc2[nH]c([C@@H]3CC[C@H]4CCCC[C@@H]4N3)nc12 | 229,667,673 | GSWNSOHMADSCGJ-UTLUCORTSA-N | 272.356 | 1.918 | 0 | 10 | CDAE | null | Nc1ncnc2[nH]c([C@@H]3CC[C@H]4CCCC[C@@H]4N3)nc12 | true | CC1CCCC2CC(C3CCC4CCCCC4C3)CC12 | c1ncc2nc(C3CCC4CCCCC4N3)[nH]c2n1 | 272.356 | 76.9528 | 1.9184 | 5 | 3 |
CN(C[C@@H](O)COc1ccccc1CN)CC(C)(C)F | 2,165,892,282 | KSHZWDUHQOKQTB-CYBMUJFWSA-N | 284.375 | 1.565 | 0 | 10 | CDAE | null | CN(C[C@@H](O)COc1ccccc1CN)CC(C)(C)F | true | CCC1CCCCC1CCC(C)CC(C)CC(C)(C)C | c1ccccc1 | 284.375 | 78.5192 | 1.5649 | 4 | 2 |
CSCCN(CC(=O)O)C(=O)N1CC[C@@H]2C[C@@H]2C1 | 711,035,151 | VITOZXSLVOGITL-NXEZZACHSA-N | 272.37 | 1.198 | 0 | 10 | CDAE | null | CSCCN(CC(=O)O)C(=O)N1CC[C@@H]2C[C@@H]2C1 | true | CCCCC(CC(C)C)C(C)C1CCC2CC2C1 | C1CC2CC2CN1 | 272.37 | 70.7738 | 1.1978 | 3 | 1 |
C[C@H](CN1CCCC[C@@H]1[C@@H]1CCOC1)CS(C)(=O)=O | 2,114,994,552 | BDFAEWWLBBQZII-MGPQQGTHSA-N | 289.441 | 1.558 | 0 | 10 | CDAE | null | C[C@H](CN1CCCC[C@@H]1[C@@H]1CCOC1)CS(C)(=O)=O | true | CC(CC1CCCCC1C1CCCC1)CC(C)(C)C | C1CCC(C2CCOC2)NC1 | 289.441 | 77.0128 | 1.5581 | 4 | 0 |
C[C@](N)(CC(=O)NC[C@@H]1C[C@@]1(C)C(F)F)C1CC1 | 2,057,261,491 | PUBYLXHFORIMQI-BIMULSAOSA-N | 260.328 | 1.911 | 0 | 10 | CDAE | null | C[C@](N)(CC(=O)NC[C@@H]1C[C@@]1(C)C(F)F)C1CC1 | true | CC(CCC1CC1(C)C(C)C)CC(C)(C)C1CC1 | O=C(CCC1CC1)NCC1CC1 | 260.328 | 65.1611 | 1.9114 | 2 | 2 |
CC(C)n1ncnc1COCC[C@@H]1CCCNC1 | 88,596,960 | ABHYSVJICPPPCG-LBPRGKRZSA-N | 252.362 | 1.765 | 0 | 10 | CDAE | null | CC(C)n1ncnc1COCC[C@@H]1CCCNC1 | true | CC(C)C1CCCC1CCCCC1CCCCC1 | c1n[nH]c(COCCC2CCCNC2)n1 | 252.362 | 70.2737 | 1.7653 | 5 | 1 |
CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)[C@@H]1CC(C(=O)O)=NO1 | 2,146,279,099 | QPWWICDYQWYSLE-UUTMEEIUSA-N | 280.324 | 1.157 | 0 | 10 | CDAE | null | CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)[C@@H]1CC(C(=O)O)=NO1 | true | CC(C)C1CCC(C(C)CC2C3CCC(C3)C2(C)C)C1 | O=C(NC1CC2CCC1C2)C1CC=NO1 | 280.324 | 71.1035 | 1.1568 | 4 | 2 |
CC[C@@H]1OCC[C@H]1C(=O)N1[C@H]2CC[C@@H]1C[C@@H]2CN | 2,308,520,110 | GZRJDDRJTZDMHJ-KVSVUVNWSA-N | 252.358 | 1.14 | 0 | 10 | CDAE | null | CC[C@@H]1OCC[C@H]1C(=O)N1[C@@H]2CC[C@H]1[C@@H](CN)C2 | false | CCC1CCCC1C(C)C1C2CCC1C(CC)C2 | O=C(C1CCOC1)N1C2CCC1CC2 | 252.358 | 68.9554 | 1.1397 | 3 | 1 |
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