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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COCCNC[C@H](NC(=O)C1CC=CC1)C(C)(C)C | 1,677,238,088 | MUKASDJGUGOHJI-ZDUSSCGKSA-N | 268.401 | 1.72 | 0 | 10 | CDAE | null | COCCNC[C@H](NC(=O)C1CC=CC1)C(C)(C)C | true | CCCCCCC(CC(C)C1CCCC1)C(C)(C)C | C1=CCCC1 | 268.401 | 77.9954 | 1.7195 | 3 | 2 |
CO[C@H](CNC(=O)[C@](C)(N)CC(C)C)C1CCC1 | 2,257,681,871 | FJKSWDIRLUVKJK-TZMCWYRMSA-N | 256.39 | 1.681 | 0 | 10 | CDAE | null | CO[C@H](CNC(=O)[C@](C)(N)CC(C)C)C1CCC1 | true | CCC(CCC(C)C(C)(C)CC(C)C)C1CCC1 | C1CCC1 | 256.39 | 73.1951 | 1.6812 | 3 | 2 |
Cc1cc(OC[C@H]2C[C@@]3(CCN3)C2)ccc1C(N)=O | 2,125,794,219 | XVRHNKBZYDXWGD-FUKZOUPISA-N | 260.337 | 1.615 | 0 | 10 | CDAE | null | Cc1cc(OC[C@H]2C[C@@]3(CCN3)C2)ccc1C(N)=O | true | CC(C)C1CCC(CCC2CC3(CCC3)C2)CC1C | c1ccc(OCC2CC3(CCN3)C2)cc1 | 260.337 | 73.2666 | 1.61482 | 3 | 2 |
CC(C)C[C@H](CO)[C@@](C)(N)[C@@H]1CCCS(=O)(=O)C1 | 1,927,564,303 | UWOUNXOQRZNAHC-UPJWGTAASA-N | 277.43 | 1.183 | 0 | 10 | CDAE | null | CC(C)C[C@H](CO)[C@@](C)(N)[C@@H]1CCCS(=O)(=O)C1 | true | CCC(CC(C)C)C(C)(C)C1CCCC(C)(C)C1 | O=S1(=O)CCCCC1 | 277.43 | 74.001 | 1.1832 | 4 | 2 |
Cc1cc(C)n(CCNCC[C@H]2OCC[C@@H]2C)n1 | 1,918,141,450 | XWVONSLHTBKUIC-SMDDNHRTSA-N | 251.374 | 1.905 | 0 | 10 | CDAE | null | Cc1cc(C)n(CCNCC[C@H]2OCC[C@@H]2C)n1 | true | CC1CC(C)C(CCCCCC2CCCC2C)C1 | c1cnn(CCNCCC2CCCO2)c1 | 251.374 | 72.7087 | 1.90464 | 4 | 1 |
CCn1cc(C(=O)N[C@@H](C)CNC(=O)C=C(C)C)c(C)n1 | 1,494,576,648 | OQCNPICGSWVXBX-NSHDSACASA-N | 292.383 | 1.412 | 0 | 10 | CDAE | null | CCn1cc(C(=O)N[C@@H](C)CNC(=O)C=C(C)C)c(C)n1 | true | CCC1CC(C)C(C(C)CC(C)CCC(C)CC(C)C)C1 | c1cn[nH]c1 | 292.383 | 82.0069 | 1.41212 | 4 | 2 |
COCCN(CC(F)F)C(=O)NC[C@]1(C)CCCCO1 | 927,194,977 | QBPSOKLVZLUNIY-ZDUSSCGKSA-N | 294.342 | 1.869 | 0 | 10 | CDAE | null | COCCN(CC(F)F)C(=O)NC[C@]1(C)CCCCO1 | true | CCCCC(CC(C)C)C(C)CCC1(C)CCCCC1 | C1CCOCC1 | 294.342 | 71.0597 | 1.8687 | 3 | 1 |
CC(C)OCCNC(=O)c1ccc2c(c1)COC(=O)N2 | 907,357,575 | YMFBMKFSWNPUSM-UHFFFAOYSA-N | 278.308 | 1.904 | 0 | 10 | CDAE | null | CC(C)OCCNC(=O)c1ccc2c(c1)COC(=O)N2 | true | CC(C)CCCCC(C)C1CCC2CC(C)CCC2C1 | O=C1Nc2ccccc2CO1 | 278.308 | 73.6709 | 1.9035 | 4 | 2 |
C[C@@H](C(=O)N(C)[C@H]1CN2CCC1CC2)C1CCOCC1 | 334,393,766 | BEMKMKWIBPIBJN-DOMZBBRYSA-N | 280.412 | 1.602 | 0 | 10 | CDAE | null | C[C@@H](C(=O)N(C)[C@H]1CN2CCC1CC2)C1CCOCC1 | true | CC(C1CCCCC1)C(C)C(C)C1CC2CCC1CC2 | O=C(CC1CCOCC1)NC1CN2CCC1CC2 | 280.412 | 78.429 | 1.6017 | 3 | 0 |
CN(C(=O)C[C@@H]1CNCCOC1)[C@@H]1CC[C@@H]1C1CCC1 | 2,200,704,491 | HSUHKOHYIFRSGI-BPLDGKMQSA-N | 280.412 | 1.65 | 0 | 10 | CDAE | null | CN(C(=O)C[C@@H]1CNCCOC1)[C@@H]1CC[C@@H]1C1CCC1 | true | CC(CC1CCCCCC1)C(C)C1CCC1C1CCC1 | O=C(CC1CNCCOC1)NC1CCC1C1CCC1 | 280.412 | 78.4187 | 1.6496 | 3 | 1 |
CP(C)(=O)CCCNS(=O)(=O)c1ccc(O)nc1 | 2,057,066,861 | GPEBZLUFXOLFPK-UHFFFAOYSA-N | 292.297 | 1.078 | 0 | 10 | CDAE | null | CP(C)(=O)CCCNS(=O)(=O)c1ccc(O)nc1 | true | CC1CCC(C(C)(C)CCCCC(C)(C)C)CC1 | c1ccncc1 | 292.297 | 70.0288 | 1.0783 | 5 | 2 |
CC[C@](C)(CO)C(=O)N[C@H]1CCCN2CCCC[C@@H]12 | 655,351,852 | UEYHMKFJPPJGCZ-KCQAQPDRSA-N | 268.401 | 1.528 | 0 | 10 | CDAE | null | CC[C@](C)(CO)C(=O)N[C@H]1CCCN2CCCC[C@@H]12 | true | CCC(C)(CC)C(C)CC1CCCC2CCCCC21 | C1CCN2CCCCC2C1 | 268.401 | 75.8605 | 1.5281 | 3 | 2 |
CC[C@](C)([C@H](O)c1nc(C)nn1C)N1CCCCC1 | 2,093,404,915 | IXTUJFQCXZGGJP-TZMCWYRMSA-N | 266.389 | 1.812 | 0 | 10 | CDAE | null | CC[C@](C)([C@H](O)c1nc(C)nn1C)N1CCCCC1 | true | CCC(C)(C1CCCCC1)C(C)C1CC(C)CC1C | c1n[nH]c(CCN2CCCCC2)n1 | 266.389 | 74.8198 | 1.81152 | 5 | 1 |
O=C(O)CN(C1CCCCC1)C1COCCOC1 | 2,259,898,349 | VCLAEODPZNGABB-UHFFFAOYSA-N | 257.33 | 1.121 | 0 | 10 | CDAE | null | O=C(O)CN(C1CCCCC1)C1COCCOC1 | true | CC(C)CC(C1CCCCCC1)C1CCCCC1 | C1CCC(NC2COCCOC2)CC1 | 257.33 | 66.6408 | 1.1211 | 4 | 1 |
COC(=O)[C@]1(C)CCCN1Cc1cc(Cl)n(C)n1 | 859,260,400 | UWECMUDKSCKJNY-LBPRGKRZSA-N | 271.748 | 1.601 | 0 | 10 | CDAE | null | COC(=O)[C@]1(C)CCCN1Cc1cc(Cl)n(C)n1 | true | CCC(C)C1(C)CCCC1CC1CC(C)C(C)C1 | c1cc(CN2CCCC2)n[nH]1 | 271.748 | 68.283 | 1.601 | 5 | 0 |
CN1CCC(C)(CNC(=O)[C@@H](CN)CC2CC2)CC1 | 404,924,882 | JHFWDKXAVVDVRR-CYBMUJFWSA-N | 267.417 | 1.21 | 0 | 10 | CDAE | null | CN1CCC(C)(CNC(=O)[C@@H](CN)CC2CC2)CC1 | true | CCC(CC1CC1)C(C)CCC1(C)CCC(C)CC1 | O=C(CCC1CC1)NCC1CCNCC1 | 267.417 | 77.7331 | 1.2095 | 3 | 2 |
O[C@@H](Cn1ccnc1C(F)(F)F)[C@@H]1CCCNC1 | 1,921,504,683 | LWHVZCWDSLDOAT-BDAKNGLRSA-N | 263.263 | 1.262 | 0 | 10 | CDAE | null | O[C@@H](Cn1ccnc1C(F)(F)F)[C@@H]1CCCNC1 | true | CC(CC1CCCC1C(C)(C)C)C1CCCCC1 | c1cn(CCC2CCCNC2)cn1 | 263.263 | 58.8295 | 1.2624 | 4 | 2 |
CN(C[C@H](O)[C@@H](N)Cc1ccccc1)[C@H]1CCSC1 | 250,426,950 | QGTJNWQROGVKNB-KKUMJFAQSA-N | 280.437 | 1.355 | 0 | 10 | CDAE | null | CN(C[C@H](O)[C@@H](N)Cc1ccccc1)[C@H]1CCSC1 | true | CC(CC1CCCCC1)C(C)CC(C)C1CCCC1 | c1ccc(CCCCNC2CCSC2)cc1 | 280.437 | 82.4882 | 1.3546 | 4 | 2 |
C[C@@H](NCCC(F)(F)C(=O)O)[C@H]1C[C@@H]2CCO[C@@H]21 | 2,311,943,452 | DTDRLHXAXKRBCM-RGOKHQFPSA-N | 263.284 | 1.5 | 0 | 10 | CDAE | null | C[C@@H](NCCC(F)(F)C(=O)O)[C@H]1C[C@@H]2CCO[C@@H]21 | true | CC(CCCC(C)(C)C(C)C)C1CC2CCCC21 | C1CC2CCC2O1 | 263.284 | 60.6185 | 1.4995 | 3 | 2 |
C[C@@H](CCCN1CCNc2ccccc21)S(=O)(=O)O | 2,099,298,179 | XTCQCJHYIVLBJV-NSHDSACASA-N | 284.381 | 1.975 | 0 | 10 | CDAE | null | C[C@@H](CCCN1CCNc2ccccc21)S(=O)(=O)O | true | CC(CCCC1CCCC2CCCCC21)C(C)(C)C | c1ccc2c(c1)NCCN2 | 284.381 | 77.3893 | 1.975 | 4 | 2 |
COc1ccc(N)cc1C(=O)N[C@@H]1CCOC[C@@H]1C | 311,509,747 | SALLRRDKJMEQAX-JOYOIKCWSA-N | 264.325 | 1.432 | 0 | 10 | CDAE | null | COc1ccc(N)cc1C(=O)N[C@@H]1CCOC[C@@H]1C | true | CCC1CCC(C)CC1C(C)CC1CCCCC1C | O=C(NC1CCOCC1)c1ccccc1 | 264.325 | 73.2606 | 1.4322 | 4 | 2 |
CCCN(C(=O)C[C@]12CC[C@H]1CNC2)C1CCOCC1 | 2,207,579,808 | KRMYHSSLOSXRBY-BBRMVZONSA-N | 280.412 | 1.794 | 0 | 10 | CDAE | null | CCCN(C(=O)C[C@]12CC[C@H]1CNC2)C1CCOCC1 | true | CCCC(C(C)CC12CCCC1CC2)C1CCCCC1 | O=C(CC12CCC1CNC2)NC1CCOCC1 | 280.412 | 78.4887 | 1.7937 | 3 | 1 |
CCN(CC)[C@@H]1CCN([C@@]2(CN)C[C@@H]3COC[C@@H]3C2)C1 | 2,156,196,438 | YPKQOIUTPORBJM-QXSJWSMHSA-N | 281.444 | 1.156 | 0 | 10 | CDAE | null | CCN(CC)[C@@H]1CCN([C@]2(CN)C[C@H]3COC[C@H]3C2)C1 | false | CCC(CC)C1CCC(C2(CC)CC3CCCC3C2)C1 | C1CCN(C2CC3COCC3C2)C1 | 281.444 | 81.7174 | 1.1564 | 4 | 1 |
O=C(O)c1ccc(COCC2[C@H]3COC[C@H]23)s1 | 2,302,617,909 | NRKYGKGFGSULSH-NXEZZACHSA-N | 254.307 | 1.855 | 0 | 10 | CDAE | null | O=C(O)c1ccc(COCC2[C@H]3COC[C@H]23)s1 | true | CC(C)C1CCC(CCCC2C3CCCC23)C1 | c1csc(COCC2C3COCC23)c1 | 254.307 | 62.2233 | 1.8553 | 4 | 1 |
CCN([C@H]1CCC[C@H]1O)S(=O)(=O)c1cc(N)cs1 | 2,217,697,157 | UPZUUSWTQISHDO-VHSXEESVSA-N | 290.41 | 1.254 | 0 | 10 | CDAE | null | CCN([C@H]1CCC[C@H]1O)S(=O)(=O)c1cc(N)cs1 | true | CCC(C1CCCC1C)C(C)(C)C1CCC(C)C1 | O=S(=O)(NC1CCCC1)c1cccs1 | 290.41 | 71.943 | 1.2543 | 5 | 2 |
Cn1nccc1[C@H](N)C(=O)NCCCCCC1CC1 | 1,973,660,460 | IODUDYGUIVEQDK-ZDUSSCGKSA-N | 264.373 | 1.507 | 0 | 10 | CDAE | null | Cn1nccc1[C@H](N)C(=O)NCCCCCC1CC1 | true | CC(CCCCCCC1CC1)C(C)C1CCCC1C | O=C(Cc1ccn[nH]1)NCCCCCC1CC1 | 264.373 | 74.3381 | 1.5065 | 4 | 2 |
CN[C@@H]1c2ccccc2C[C@@H]1N1CC[C@H](COC)C1 | 81,050,781 | ZOHAJJZOHDQTON-VBNZEHGJSA-N | 260.381 | 1.84 | 0 | 10 | CDAE | null | CN[C@@H]1c2ccccc2C[C@@H]1N1CC[C@H](COC)C1 | true | CCCC1CCC(C2CC3CCCCC3C2CC)C1 | c1ccc2c(c1)CC(N1CCCC1)C2 | 260.381 | 77.2907 | 1.8401 | 3 | 1 |
COC(C)(C)[C@@H](N)CN1CC[C@H](COC(C)C)C1 | 2,041,151,912 | NWOQSMZHIFSZRY-STQMWFEESA-N | 258.406 | 1.486 | 0 | 10 | CDAE | null | COC(C)(C)[C@@H](N)CN1CC[C@H](COC(C)C)C1 | true | CCC(C)(C)C(C)CC1CCC(CCC(C)C)C1 | C1CCNC1 | 258.406 | 74.6984 | 1.4856 | 4 | 1 |
Cc1noc(C)c1[C@@H](C)C(=O)NCC1(n2cccn2)CC1 | 1,650,600,314 | YQFAOTZZOUIMOG-SNVBAGLBSA-N | 288.351 | 1.897 | 0 | 10 | CDAE | null | Cc1noc(C)c1[C@@H](C)C(=O)NCC1(n2cccn2)CC1 | true | CC(CCC1(C2CCCC2)CC1)C(C)C1C(C)CCC1C | O=C(Cc1cnoc1)NCC1(n2cccn2)CC1 | 288.351 | 76.8367 | 1.89694 | 5 | 1 |
Cc1nc(C)n(CCO[C@H](C)CNCC(C)C)n1 | 2,259,792,978 | VJGHQFZGWXHZSV-LLVKDONJSA-N | 254.378 | 1.546 | 0 | 10 | CDAE | null | Cc1nc(C)n(CCO[C@H](C)CNCC(C)C)n1 | true | CC(C)CCCC(C)CCCC1CC(C)CC1C | c1nc[nH]n1 | 254.378 | 72.6177 | 1.54564 | 5 | 1 |
CCOC(=O)[C@@]1(C)CCC[C@@H]1NC(=O)[C@@H]1CCCNC1 | 595,260,044 | SREUBAVERGBZKQ-XUJVJEKNSA-N | 282.384 | 1.224 | 0 | 10 | CDAE | null | CCOC(=O)[C@@]1(C)CCC[C@@H]1NC(=O)[C@@H]1CCCNC1 | true | CCCC(C)C1(C)CCCC1CC(C)C1CCCCC1 | O=C(NC1CCCC1)C1CCCNC1 | 282.384 | 76.1154 | 1.2241 | 4 | 2 |
C[C@@H](CNC(=O)NCC1COC1)c1ccc(F)cc1 | 624,894,161 | UTQOIEANUJOFLI-JTQLQIEISA-N | 266.316 | 1.875 | 0 | 10 | CDAE | null | C[C@@H](CNC(=O)NCC1COC1)c1ccc(F)cc1 | true | CC(CCC1CCC1)CCC(C)C1CCC(C)CC1 | O=C(NCCc1ccccc1)NCC1COC1 | 266.316 | 70.5254 | 1.8748 | 2 | 2 |
CC1(C)[C@H]2C[C@H](CNCC3=C[C@H](O)[C@@H](N)C3)C[C@H]21 | 2,067,769,360 | OMSKJCSKHGDILX-HNGSFYKJSA-N | 250.386 | 1.277 | 0 | 10 | CDAE | null | CC1(C)[C@@H]2C[C@@H](CNCC3=C[C@H](O)[C@@H](N)C3)C[C@@H]21 | false | CC1CC(CCCC2CC3C(C2)C3(C)C)CC1C | C1=C(CNCC2CC3CC3C2)CCC1 | 250.386 | 73.0369 | 1.2765 | 3 | 3 |
COCCN(C(=O)NC[C@H](CC(=O)O)C(F)F)C1CC1 | 2,180,012,639 | TXBSBANOXIWROZ-QMMMGPOBSA-N | 294.298 | 1.163 | 0 | 10 | CDAE | null | COCCN(C(=O)NC[C@H](CC(=O)O)C(F)F)C1CC1 | true | CCCCC(C(C)CCC(CC(C)C)C(C)C)C1CC1 | C1CC1 | 294.298 | 66.7495 | 1.1628 | 3 | 2 |
CCCn1nc(C)c(N)c1N(C)[C@H](C)CCN(C)C | 2,273,171,012 | UROYCLJFCPGTNU-LLVKDONJSA-N | 267.421 | 1.96 | 0 | 10 | CDAE | null | CCCn1nc(C)c(N)c1N(C)[C@H](C)CCN(C)C | true | CCCC1CC(C)C(C)C1C(C)C(C)CCC(C)C | c1cn[nH]c1 | 267.421 | 82.7034 | 1.96012 | 5 | 1 |
C[C@H](COC(=O)[C@@]1(C)CCC(=O)NC1)C(F)(F)F | 798,777,736 | OBXRFZMDXCERAV-XCBNKYQSSA-N | 267.247 | 1.644 | 0 | 10 | CDAE | null | C[C@H](COC(=O)[C@@]1(C)CCC(=O)NC1)C(F)(F)F | true | CC1CCC(C)(C(C)CCC(C)C(C)(C)C)CC1 | O=C1CCCCN1 | 267.247 | 56.5287 | 1.6443 | 3 | 1 |
CCn1nc(C)c(C(=O)N2CC[C@H](CNCCCF)C2)n1 | 1,690,760,574 | WPCXIOUGOOUEJN-GFCCVEGCSA-N | 297.378 | 1.018 | 0 | 10 | CDAE | null | CCn1nc(C)c(C(=O)N2CC[C@H](CNCCCF)C2)n1 | true | CCCCCCC1CCC(C(C)C2CC(CC)CC2C)C1 | O=C(c1cn[nH]n1)N1CCCC1 | 297.378 | 77.9052 | 1.01772 | 5 | 1 |
COCC1(C(=O)N(CCCC(=O)O)C(C)C)CC1 | 2,040,158,787 | YEZVCOSOJPOKNQ-UHFFFAOYSA-N | 257.33 | 1.515 | 0 | 10 | CDAE | null | COCC1(C(=O)N(CCCC(=O)O)C(C)C)CC1 | true | CCCC1(C(C)C(CCCC(C)C)C(C)C)CC1 | C1CC1 | 257.33 | 67.2618 | 1.5148 | 3 | 1 |
CC(C)CN(C(=O)[C@]1(CN)CCCOC1)C1CC1 | 710,431,146 | XZRMTCYLWMXTEN-AWEZNQCLSA-N | 254.374 | 1.389 | 0 | 10 | CDAE | null | CC(C)CN(C(=O)[C@]1(CN)CCCOC1)C1CC1 | true | CCC1(C(C)C(CC(C)C)C2CC2)CCCCC1 | O=C(NC1CC1)C1CCCOC1 | 254.374 | 71.1134 | 1.3889 | 3 | 1 |
C[C@@H]1COCC[C@@H]1c1nc2c(n1C)CC[C@@H](C(=O)O)C2 | 312,230,835 | FNRLCXJEUYWKSB-MXWKQRLJSA-N | 278.352 | 1.75 | 0 | 10 | CDAE | null | C[C@@H]1COCC[C@@H]1c1nc2c(n1C)CC[C@@H](C(=O)O)C2 | true | CC(C)C1CCC2C(C1)CC(C1CCCCC1C)C2C | C1CCc2[nH]c(C3CCOCC3)nc2C1 | 278.352 | 73.6998 | 1.7496 | 4 | 1 |
Cc1cc(C[C@@H]2CCC[C@H]2NC[C@@H](C)O)n(C)n1 | 852,654,077 | FIMQPJZSSOLQKR-MBNYWOFBSA-N | 251.374 | 1.41 | 0 | 10 | CDAE | null | Cc1cc(C[C@@H]2CCC[C@H]2NC[C@@H](C)O)n(C)n1 | true | CC(C)CCC1CCCC1CC1CC(C)CC1C | c1cc(CC2CCCC2)[nH]n1 | 251.374 | 72.4615 | 1.41012 | 4 | 2 |
N[C@H](c1cnc(C2CC2)nc1)[C@H](O)C1CCOCC1 | 2,229,458,962 | AQOLTZBJUCKDNT-CHWSQXEVSA-N | 263.341 | 1.141 | 0 | 10 | CDAE | null | N[C@H](c1cnc(C2CC2)nc1)[C@H](O)C1CCOCC1 | true | CC(C1CCCCC1)C(C)C1CCC(C2CC2)CC1 | c1nc(C2CC2)ncc1CCC1CCOCC1 | 263.341 | 70.4852 | 1.1413 | 5 | 2 |
FC(F)O[C@H]1CCCN(C[C@@H]2[C@H]3CCNC[C@@H]32)C1 | 2,220,177,329 | GWTZZVULJKBBMD-FIQHERPVSA-N | 260.328 | 1.546 | 0 | 10 | CDAE | null | FC(F)O[C@H]1CCCN(C[C@@H]2[C@H]3CCNC[C@@H]32)C1 | true | CC(C)CC1CCCC(CC2C3CCCCC32)C1 | C1CCN(CC2C3CCNCC32)CC1 | 260.328 | 64.5077 | 1.5455 | 3 | 1 |
C[C@]12CC[C@H]1CCN2C(=O)N1C[C@@H]2C[C@H]1[C@@H]2C(=O)O | 2,333,064,309 | SQHQZHSPLBTPJO-ROKJBNPBSA-N | 264.325 | 1.386 | 0 | 10 | CDAE | null | C[C@]12CC[C@H]1CCN2C(=O)N1C[C@@H]2C[C@H]1[C@@H]2C(=O)O | true | CC(C)C1C2CC(C(C)C3CCC4CCC43C)C1C2 | O=C(N1CC2CC1C2)N1CCC2CCC21 | 264.325 | 67.5748 | 1.3857 | 2 | 1 |
C[C@H](N)COCC(=O)c1nsc(C(C)(C)C)n1 | 2,005,950,505 | YMLVVIZIWFTFBP-ZETCQYMHSA-N | 257.359 | 1.382 | 0 | 10 | CDAE | null | C[C@H](N)COCC(=O)c1nsc(C(C)(C)C)n1 | true | CC(C)CCCC(C)C1CCC(C(C)(C)C)C1 | c1ncsn1 | 257.359 | 67.4079 | 1.3821 | 6 | 1 |
COC(=O)/C(=C/c1snnc1C)NC(=O)OC(C)(C)C | 705,016,538 | YOVNUROZVUXXDO-VURMDHGXSA-N | 299.352 | 1.885 | 0 | 10 | CDAE | null | COC(=O)/C(=C/c1snnc1C)NC(=O)OC(C)(C)C | true | CCC(C)C(CC(C)CC(C)(C)C)CC1CCCC1C | c1csnn1 | 299.352 | 74.0087 | 1.88512 | 7 | 1 |
C[C@@H](NC(=O)N1CC[S@](=O)C(C)(C)C1)C1CC1 | 2,301,656,430 | QGQORBLXSDZLEO-XLFHBGCDSA-N | 258.387 | 1.337 | 0 | 10 | CDAE | null | C[C@@H](NC(=O)N1CC[S@](=O)C(C)(C)C1)C1CC1 | true | CC(CC(C)C1CCC(C)C(C)(C)C1)C1CC1 | O=C(NCC1CC1)N1CCS(=O)CC1 | 258.387 | 69.3791 | 1.3374 | 2 | 1 |
Cn1cncc1CC(=O)N1C[C@H](NCCCF)C(C)(C)C1 | 1,717,902,837 | GZGMYMHTCZBOAF-ZDUSSCGKSA-N | 296.39 | 1.149 | 0 | 10 | CDAE | null | Cn1cncc1CC(=O)N1C[C@H](NCCCF)C(C)(C)C1 | true | CCCCCC1CC(C(C)CC2CCCC2C)CC1(C)C | O=C(Cc1cnc[nH]1)N1CCCC1 | 296.39 | 79.6557 | 1.1488 | 4 | 1 |
C[C@@H]1OCC[C@H]1CC(=O)NCC(C)(C)CC(=O)O | 2,075,541,450 | DTKHOCSSHTVCHB-UWVGGRQHSA-N | 257.33 | 1.419 | 0 | 10 | CDAE | null | C[C@@H]1OCC[C@H]1CC(=O)NCC(C)(C)CC(=O)O | true | CC(C)CC(C)(C)CCC(C)CC1CCCC1C | C1CCOC1 | 257.33 | 67.1815 | 1.4186 | 3 | 2 |
CCNC(=O)CC(=O)N1CCO[C@H](C(C)(C)C)CC1 | 1,124,025,125 | IFXYOIJRUDWWCU-NSHDSACASA-N | 270.373 | 1.176 | 0 | 10 | CDAE | null | CCNC(=O)CC(=O)N1CCO[C@H](C(C)(C)C)CC1 | true | CCCC(C)CC(C)C1CCCC(C(C)(C)C)CC1 | C1CNCCOC1 | 270.373 | 73.6927 | 1.1762 | 3 | 1 |
O=C(O)[C@]1(NC[C@@H](CO)C2CC2)CCC12CCC2 | 2,325,135,867 | BIPMFQZTUHWDFP-SMDDNHRTSA-N | 253.342 | 1.382 | 0 | 10 | CDAE | null | O=C(O)[C@]1(NC[C@@H](CO)C2CC2)CCC12CCC2 | true | CCC(CCC1(C(C)C)CCC12CCC2)C1CC1 | C1CC2(C1)CCC2NCCC1CC1 | 253.342 | 67.1873 | 1.382 | 3 | 3 |
CC(C)C(C)(C)C(=O)N1C[C@@H]2CC[C@@]2(C(=O)O)C1 | 2,033,963,280 | HXWQFMCSYUFTJE-IINYFYTJSA-N | 253.342 | 1.992 | 0 | 10 | CDAE | null | CC(C)C(C)(C)C(=O)N1C[C@@H]2CC[C@@]2(C(=O)O)C1 | true | CC(C)C(C)(C)C(C)C1CC2CCC2(C(C)C)C1 | C1CC2CNCC12 | 253.342 | 67.9918 | 1.9918 | 2 | 1 |
O=C(O)[C@]1(O[C@@H]2CCOC2)CCC[C@H]2CNCC[C@@H]21 | 2,225,429,411 | MHHHHSBFJQKDQT-OPDFLTKYSA-N | 269.341 | 1.025 | 0 | 10 | CDAE | null | O=C(O)[C@]1(O[C@@H]2CCOC2)CCC[C@H]2CNCC[C@@H]21 | true | CC(C)C1(CC2CCCC2)CCCC2CCCCC21 | C1CC2CNCCC2C(OC2CCOC2)C1 | 269.341 | 68.9935 | 1.0249 | 4 | 2 |
CNc1ccc(S(=O)(=O)N[C@@]2(C)CCC[C@@H]2O)cc1 | 2,126,322,709 | RYOWFGAQDIWIGJ-STQMWFEESA-N | 284.381 | 1.31 | 0 | 10 | CDAE | null | CNc1ccc(S(=O)(=O)N[C@@]2(C)CCC[C@@H]2O)cc1 | true | CCC1CCC(C(C)(C)CC2(C)CCCC2C)CC1 | O=S(=O)(NC1CCCC1)c1ccccc1 | 284.381 | 74.573 | 1.3101 | 4 | 3 |
CO[C@@H]1CCC[C@@H]1N(C)C[C@H]1COCCC(F)(F)[C@H]1N | 2,153,416,539 | WQYPKINXNWZSTR-RVMXOQNASA-N | 292.37 | 1.485 | 0 | 10 | CDAE | null | CO[C@@H]1CCC[C@@H]1N(C)C[C@H]1COCCC(F)(F)[C@H]1N | true | CCC1CCCC1C(C)CC1CCCCC(C)(C)C1C | C1CCC(CNC2CCCC2)COC1 | 292.37 | 72.9144 | 1.4848 | 4 | 1 |
CCN=c1nc(N2C[C@H]3CC(F)(F)C[C@H]3C2)s[nH]1 | 2,062,774,682 | LEFXJIWKALJKEN-OCAPTIKFSA-N | 274.34 | 1.873 | 0 | 10 | CDAE | null | CCN=c1nc(N2C[C@@H]3CC(F)(F)C[C@@H]3C2)s[nH]1 | false | CCCC1CCC(C2CC3CC(C)(C)CC3C2)C1 | N=c1nc(N2CC3CCCC3C2)s[nH]1 | 274.34 | 65.9427 | 1.8733 | 4 | 1 |
CCCc1noc(CN(C)C[C@H]2CCC(F)(F)[C@@H]2N)n1 | 2,160,398,453 | BKUVUUYRJWEDQL-BXKDBHETSA-N | 288.342 | 1.827 | 0 | 10 | CDAE | null | CCCc1noc(CN(C)C[C@H]2CCC(F)(F)[C@@H]2N)n1 | true | CCCC1CCC(CC(C)CC2CCC(C)(C)C2C)C1 | c1noc(CNCC2CCCC2)n1 | 288.342 | 70.2734 | 1.8265 | 5 | 1 |
CCOC[C@@H](NC(=O)NC[C@@H]1C(C)(C)C1(F)F)C(=O)O | 1,968,028,739 | MLXAKGMQGWYGKA-HTQZYQBOSA-N | 294.298 | 1.067 | 0 | 10 | CDAE | null | CCOC[C@@H](NC(=O)NC[C@@H]1C(C)(C)C1(F)F)C(=O)O | true | CCCCC(CC(C)CCC1C(C)(C)C1(C)C)C(C)C | C1CC1 | 294.298 | 66.6692 | 1.0666 | 3 | 3 |
COC[C@]1(C)C[C@@H]1CN1CC[C@](CO)(C(F)(F)F)C1 | 2,269,277,096 | BKUXUVUVDWVYCA-WOPDTQHZSA-N | 281.318 | 1.906 | 0 | 10 | CDAE | null | COC[C@]1(C)C[C@@H]1CN1CC[C@](CO)(C(F)(F)F)C1 | true | CCCC1(C)CC1CC1CCC(CC)(C(C)(C)C)C1 | C1CCN(CC2CC2)C1 | 281.318 | 64.7208 | 1.9057 | 3 | 1 |
CCOc1ccccc1OCc1ccc(NN)nn1 | 704,086,641 | IKQQQSNHADEMLH-UHFFFAOYSA-N | 260.297 | 1.74 | 0 | 10 | CDAE | null | CCOc1ccccc1OCc1ccc(NN)nn1 | true | CCCC1CCCCC1CCC1CCC(CC)CC1 | c1ccc(OCc2cccnn2)cc1 | 260.297 | 71.7851 | 1.7399 | 6 | 2 |
CCCc1cnnc([C@@H](N)c2n[nH]cc2Br)c1 | 2,250,830,786 | NJDWHGZAPNVBHJ-SNVBAGLBSA-N | 296.172 | 1.963 | 0 | 10 | CDAE | null | CCCc1cnnc([C@@H](N)c2n[nH]cc2Br)c1 | true | CCCC1CCCC(C(C)C2CCCC2C)C1 | c1cnnc(Cc2cc[nH]n2)c1 | 296.172 | 68.3451 | 1.9628 | 4 | 2 |
CCCN1CCC(N=c2[nH]c3cnc(Cl)nc3[nH]2)CC1 | 2,184,881,499 | DPFRGYWLDRRANJ-UHFFFAOYSA-N | 294.79 | 1.715 | 0 | 10 | CDAE | null | CCCN1CCC(N=c2[nH]c3cnc(Cl)nc3[nH]2)CC1 | true | CCCC1CCC(CC2CC3CCC(C)CC3C2)CC1 | c1ncc2[nH]c(=NC3CCNCC3)[nH]c2n1 | 294.79 | 78.5654 | 1.7145 | 4 | 2 |
C[C@H](OC(C)(C)C)[C@H](N)C(=O)Nc1cc(Cl)ncn1 | 2,095,461,399 | JJULZJHHKVVCEV-XVKPBYJWSA-N | 286.763 | 1.599 | 0 | 10 | CDAE | null | C[C@H](OC(C)(C)C)[C@H](N)C(=O)Nc1cc(Cl)ncn1 | true | CC1CCCC(CC(C)C(C)C(C)CC(C)(C)C)C1 | c1cncnc1 | 286.763 | 73.9471 | 1.5994 | 5 | 2 |
Cc1nnc(C[C@H](O)[C@@H]2CC23CCOCC3)s1 | 698,560,927 | GNSCQFKMFWJNLY-UWVGGRQHSA-N | 254.355 | 1.567 | 0 | 10 | CDAE | null | Cc1nnc(C[C@H](O)[C@@H]2CC23CCOCC3)s1 | true | CC1CCC(CC(C)C2CC23CCCCC3)C1 | c1nnc(CCC2CC23CCOCC3)s1 | 254.355 | 64.9498 | 1.56662 | 5 | 1 |
NC1(CC(=O)N[C@@H]2C[C@@H]3COC[C@H]32)CCCCC1 | 2,027,339,198 | AGYDVRNMOZGKDR-IJLUTSLNSA-N | 252.358 | 1.189 | 0 | 10 | CDAE | null | NC1(CC(=O)N[C@@H]2C[C@@H]3COC[C@H]32)CCCCC1 | true | CC(CC1CC2CCCC21)CC1(C)CCCCC1 | O=C(CC1CCCCC1)NC1CC2COCC21 | 252.358 | 68.9671 | 1.1892 | 3 | 2 |
NC[C@H]1CCC[C@@H]1N[C@H]1CC[C@](O)(C(F)(F)F)CC1 | 2,134,009,314 | YDUUZGGVJPENPH-WYUUTHIRSA-N | 280.334 | 1.939 | 0 | 10 | CDAE | null | NC[C@H]1CCC[C@@H]1N[C@H]1CC[C@](O)(C(F)(F)F)CC1 | true | CCC1CCCC1CC1CCC(C)(C(C)(C)C)CC1 | C1CCC(NC2CCCC2)CC1 | 280.334 | 66.5799 | 1.9394 | 3 | 3 |
CN(C[C@@H]1OCC[C@H]1F)C[C@]1(CCF)CCCN1 | 2,082,243,921 | OSUFVGVQSZYRMH-FRRDWIJNSA-N | 262.344 | 1.527 | 0 | 10 | CDAE | null | CN(C[C@@H]1OCC[C@H]1F)C[C@]1(CCF)CCCN1 | true | CCCC1(CC(C)CC2CCCC2C)CCCC1 | C1CNC(CNCC2CCCO2)C1 | 262.344 | 67.3097 | 1.527 | 3 | 1 |
CN[C@@H](CN(C)Cc1ccnc(C)c1)C1CCOCC1 | 2,208,080,276 | MLPGVNMSUANRIZ-INIZCTEOSA-N | 277.412 | 1.836 | 0 | 10 | CDAE | null | CN[C@@H](CN(C)Cc1ccnc(C)c1)C1CCOCC1 | true | CCC(CC(C)CC1CCCC(C)C1)C1CCCCC1 | c1cc(CNCCC2CCOCC2)ccn1 | 277.412 | 81.6987 | 1.83642 | 4 | 1 |
CO[C@H]1C[C@H](N2CC[C@@H]3COC[C@H]3C2)C[C@H]1OC | 2,067,144,028 | ATPULBKOMQXFNR-KSTCHIGDSA-N | 255.358 | 1.147 | 0 | 10 | CDAE | null | CO[C@H]1C[C@H](N2CC[C@@H]3COC[C@H]3C2)C[C@H]1OC | true | CCC1CC(C2CCC3CCCC3C2)CC1CC | C1CCC(N2CCC3COCC3C2)C1 | 255.358 | 68.605 | 1.1471 | 4 | 0 |
CN(C(=O)c1cc(O)cc(Br)c1)C1CNC1 | 700,807,288 | BFOYXMDOBFVCDX-UHFFFAOYSA-N | 285.141 | 1.199 | 0 | 10 | CDAE | null | CN(C(=O)c1cc(O)cc(Br)c1)C1CNC1 | true | CC1CC(C)CC(C(C)C(C)C2CCC2)C1 | O=C(NC1CNC1)c1ccccc1 | 285.141 | 64.558 | 1.1985 | 3 | 2 |
CCc1n[nH]c(=N[C@]2(C(F)(F)F)CCNC2)s1 | 1,997,413,558 | BIHXSTNQXHKHLX-MRVPVSSYSA-N | 266.292 | 1.229 | 0 | 10 | CDAE | null | CCc1n[nH]c(=N[C@]2(C(F)(F)F)CCNC2)s1 | true | CCC1CCC(CC2(C(C)(C)C)CCCC2)C1 | c1n[nH]c(=NC2CCNC2)s1 | 266.292 | 57.6784 | 1.2287 | 4 | 2 |
C[C@@H](O)Cc1cn(CC[C@H]2COC(C)(C)C2)nn1 | 1,968,195,570 | JZMFQPVALQSHMA-GHMZBOCLSA-N | 253.346 | 1.407 | 0 | 10 | CDAE | null | C[C@@H](O)Cc1cn(CC[C@H]2COC(C)(C)C2)nn1 | true | CC(C)CC1CCC(CCC2CCC(C)(C)C2)C1 | c1cn(CCC2CCOC2)nn1 | 253.346 | 68.1618 | 1.4066 | 5 | 1 |
CC(C)(C)NC[C@@H]1CC[C@@H](CN2CC3(CCO3)C2)O1 | 2,115,166,857 | HXQLQNNWQIVKAC-STQMWFEESA-N | 268.401 | 1.397 | 0 | 10 | CDAE | null | CC(C)(C)NC[C@@H]1CC[C@@H](CN2CC3(CCO3)C2)O1 | true | CC(C)(C)CCC1CCC(CC2CC3(CCC3)C2)C1 | C1COC(CN2CC3(CCO3)C2)C1 | 268.401 | 75.3907 | 1.3968 | 4 | 1 |
CN(CCC(F)(F)C(F)F)[C@H]1CO[C@@]2(CCNC2)C1 | 2,137,098,543 | LQMASZXURSJYBU-KOLCDFICSA-N | 284.297 | 1.73 | 0 | 10 | CDAE | null | CN(CCC(F)(F)C(F)F)[C@H]1CO[C@@]2(CCNC2)C1 | true | CC(CCC(C)(C)C(C)C)C1CCC2(CCCC2)C1 | C1COC2(C1)CCNC2 | 284.297 | 62.7727 | 1.7297 | 3 | 1 |
CC1(C)CO[C@H](CN2CCN[C@@](C)(C3CC3)C2)C1 | 708,407,403 | OIADCSGVCPPQOD-DZGCQCFKSA-N | 252.402 | 1.875 | 0 | 10 | CDAE | null | CC1(C)CO[C@H](CN2CCN[C@@](C)(C3CC3)C2)C1 | true | CC1(C)CCC(CC2CCCC(C)(C3CC3)C2)C1 | C1COC(CN2CCNC(C3CC3)C2)C1 | 252.402 | 73.7097 | 1.8754 | 3 | 1 |
COCCOc1ccnc(N2CC(C)(C)C[C@H]2CO)n1 | 1,914,720,742 | OTVLBMVYJAMBBW-NSHDSACASA-N | 281.356 | 1.099 | 0 | 10 | CDAE | null | COCCOc1ccnc(N2CC(C)(C)C[C@H]2CO)n1 | true | CCCCCC1CCCC(C2CC(C)(C)CC2CC)C1 | c1cnc(N2CCCC2)nc1 | 281.356 | 76.0208 | 1.099 | 6 | 1 |
N[C@@H]1C[C@@H]2C[C@H]1C[C@]2(O)c1cncc2cnccc12 | 2,331,048,088 | XMJOKIGCXJCIMX-YZENIEGJSA-N | 255.321 | 1.575 | 0 | 10 | CDAE | null | N[C@@H]1C[C@@H]2C[C@H]1C[C@]2(O)c1cncc2cnccc12 | true | CC1CC2CC1CC2(C)C1CCCC2CCCCC21 | c1cc2c(C3CC4CCC3C4)cncc2cn1 | 255.321 | 72.2412 | 1.5746 | 4 | 2 |
CC[C@](CO)(CN(C)[C@@H]1[C@H]2C[C@H]2[C@H]2C[C@H]21)NC(C)C | 2,142,693,440 | ZLXRLFQIAHFHKI-YUDUXTHKSA-N | 266.429 | 1.712 | 0 | 10 | CDAE | null | CC[C@](CO)(CN(C)[C@H]1[C@@H]2C[C@@H]2[C@@H]2C[C@@H]21)NC(C)C | false | CCC(CC)(CC(C)C)CC(C)C1C2CC2C2CC21 | C1C2CC2C2CC12 | 266.429 | 77.9915 | 1.7117 | 3 | 2 |
COC(=O)[C@@](C)(O)CN1CCO[C@H](c2ccccc2F)C1 | 330,842,378 | MRBHBJZMXYSMOE-ZFWWWQNUSA-N | 297.326 | 1.123 | 0 | 10 | CDAE | null | COC(=O)[C@@](C)(O)CN1CCO[C@H](c2ccccc2F)C1 | true | CCC(C)C(C)(C)CC1CCCC(C2CCCCC2C)C1 | c1ccc(C2CNCCO2)cc1 | 297.326 | 74.1728 | 1.123 | 5 | 1 |
CO[C@H]([C@@H](C[C@]12CO[C@](C)(C1)C2)NN)C(C)(C)C | 2,082,654,564 | YRFJAMKRFSMMPB-OXHZDVMGSA-N | 256.39 | 1.839 | 0 | 10 | CDAE | null | CO[C@H]([C@@H](C[C@]12CO[C@](C)(C1)C2)NN)C(C)(C)C | true | CCC(CC12CCC(C)(C1)C2)C(CC)C(C)(C)C | C1OC2CC1C2 | 256.39 | 72.0041 | 1.8386 | 4 | 2 |
C[C@H](N[C@@H]1CCN(C)[C@@H]1C)c1ccc(S(C)(=O)=O)cc1 | 719,559,252 | MUFXFCUMYUMVNG-YWPYICTPSA-N | 296.436 | 1.833 | 0 | 10 | CDAE | null | C[C@H](N[C@@H]1CCN(C)[C@@H]1C)c1ccc(S(C)(=O)=O)cc1 | true | CC(CC1CCC(C)C1C)C1CCC(C(C)(C)C)CC1 | c1ccc(CNC2CCNC2)cc1 | 296.436 | 81.5995 | 1.8333 | 4 | 1 |
C[C@]1(O)CCCN(C(=O)[C@H]2COC3(CCC3)C2)C1 | 2,257,147,736 | ZIXWXBHOUVPKDE-YPMHNXCESA-N | 253.342 | 1.319 | 0 | 10 | CDAE | null | C[C@]1(O)CCCN(C(=O)[C@H]2COC3(CCC3)C2)C1 | true | CC(C1CCCC(C)(C)C1)C1CCC2(CCC2)C1 | O=C(C1COC2(CCC2)C1)N1CCCCC1 | 253.342 | 67.0788 | 1.319 | 3 | 1 |
CC[C@](C)(CCCCS(C)(=O)=O)C(=O)OC | 1,978,741,330 | SGSIVXNUSIMQPQ-LLVKDONJSA-N | 250.36 | 1.791 | 0 | 10 | CDAE | null | CC[C@](C)(CCCCS(C)(=O)=O)C(=O)OC | true | CCC(C)C(C)(CC)CCCCC(C)(C)C | 250.36 | 63.9758 | 1.7906 | 4 | 0 | |
CCC[C@@H]1C[C@@H]1CNC(=O)NC[C@H]1CC[C@@H]1C(=O)O | 2,135,373,075 | XNHTTYFICFIXGZ-KKOKHZNYSA-N | 268.357 | 1.833 | 0 | 10 | CDAE | null | CCC[C@@H]1C[C@@H]1CNC(=O)NC[C@H]1CC[C@@H]1C(=O)O | true | CCCC1CC1CCC(C)CCC1CCC1C(C)C | O=C(NCC1CCC1)NCC1CC1 | 268.357 | 71.7562 | 1.8326 | 2 | 3 |
CCCN(CC)C1CN(C[C@H]2COC(C)(C)CO2)C1 | 2,141,156,751 | JHVFFWQGPKVRAV-AWEZNQCLSA-N | 270.417 | 1.597 | 0 | 10 | CDAE | null | CCCN(CC)C1CN(C[C@H]2COC(C)(C)CO2)C1 | true | CCCC(CC)C1CC(CC2CCC(C)(C)CC2)C1 | C1CN(CC2COCCO2)C1 | 270.417 | 77.537 | 1.5965 | 4 | 0 |
CC1(C)CN(CC(=O)N2CCCCC2)C[C@@H]1CCO | 2,230,119,726 | WKLHMHGKHQUQMH-ZDUSSCGKSA-N | 268.401 | 1.339 | 0 | 10 | CDAE | null | CC1(C)CN(CC(=O)N2CCCCC2)C[C@@H]1CCO | true | CCCC1CC(CC(C)C2CCCCC2)CC1(C)C | O=C(CN1CCCC1)N1CCCCC1 | 268.401 | 75.8448 | 1.3393 | 3 | 1 |
C[C@]1(CO)COCCN1c1nc2c(s1)CCC2 | 2,003,262,557 | PBTMLJNVXWMGRL-LBPRGKRZSA-N | 254.355 | 1.219 | 0 | 10 | CDAE | null | C[C@]1(CO)COCCN1c1nc2c(s1)CCC2 | true | CCC1(C)CCCCC1C1CC2CCCC2C1 | C1Cc2nc(N3CCOCC3)sc2C1 | 254.355 | 67.7948 | 1.2194 | 5 | 1 |
Cc1cc(NC(=O)[C@H](C)[C@@H](C)C(=O)O)ccc1O | 235,573,847 | UMZCPLQMJIWLBQ-RKDXNWHRSA-N | 251.282 | 1.996 | 0 | 10 | CDAE | null | Cc1cc(NC(=O)[C@H](C)[C@@H](C)C(=O)O)ccc1O | true | CC(C)C(C)C(C)C(C)CC1CCC(C)C(C)C1 | c1ccccc1 | 251.282 | 67.4373 | 1.99592 | 3 | 3 |
Cc1cccc([C@@H]([C@H](C)N)N2CCO[C@@H]3COC[C@@H]32)c1 | 2,357,206,584 | ZBZVTSXBJVEQJF-ARLBYUKCSA-N | 276.38 | 1.483 | 0 | 10 | CDAE | null | Cc1cccc([C@@H]([C@H](C)N)N2CCO[C@@H]3COC[C@@H]32)c1 | true | CC1CCCC(C(C(C)C)C2CCCC3CCCC32)C1 | c1ccc(CN2CCOC3COCC32)cc1 | 276.38 | 78.6224 | 1.48292 | 4 | 1 |
CC[C@@H]1C[C@@H]1CCN(C)[C@@H]1CC[C@](N)(C(=O)OC)C1 | 2,228,230,527 | FZEVLWGELLPNAU-QVHKTLOISA-N | 268.401 | 1.777 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@@H]1CCN(C)[C@@H]1CC[C@](N)(C(=O)OC)C1 | true | CCC1CC1CCC(C)C1CCC(C)(C(C)CC)C1 | C1CCC(NCCC2CC2)C1 | 268.401 | 75.7084 | 1.7774 | 4 | 1 |
C[C@@H](F)[C@H](N)CN1CCN(C)C[C@@H]1c1ccccc1 | 1,878,674,186 | YQUQVFKYIVHMPJ-BPLDGKMQSA-N | 265.376 | 1.66 | 0 | 10 | CDAE | null | C[C@@H](F)[C@H](N)CN1CCN(C)C[C@@H]1c1ccccc1 | true | CC1CCC(CC(C)C(C)C)C(C2CCCCC2)C1 | c1ccc(C2CNCCN2)cc1 | 265.376 | 76.7984 | 1.6604 | 3 | 1 |
COCCN(C[C@@H]1CC[C@@H](CN)C1)[C@H]1CCCOC1 | 1,888,823,615 | GBIDTQYTPPWLDJ-KFWWJZLASA-N | 270.417 | 1.489 | 0 | 10 | CDAE | null | COCCN(C[C@@H]1CC[C@@H](CN)C1)[C@H]1CCCOC1 | true | CCCCC(CC1CCC(CC)C1)C1CCCCC1 | C1CCC(CNC2CCCOC2)C1 | 270.417 | 77.1754 | 1.4888 | 4 | 1 |
CCOC(=O)CCS(=O)(=O)NC[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C | 885,623,986 | RTKZNSBHFCIACM-KXNHARMFSA-N | 289.397 | 1.151 | 0 | 10 | CDAE | null | CCOC(=O)CCS(=O)(=O)NC[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C | true | CCCC(C)CCC(C)(C)CCC1CC1C1CC1C | C1CC1C1CC1 | 289.397 | 71.9075 | 1.1511 | 4 | 1 |
NN[C@@H](c1cnc2scnc2c1)[C@]12COC[C@H](C1)C2 | 2,273,081,525 | QCYNEDYBJDFOJU-QWRKXWFKSA-N | 276.365 | 1.622 | 0 | 10 | CDAE | null | NN[C@@H](c1cnc2scnc2c1)[C@]12COC[C@H](C1)C2 | true | CCC(C1CCC2CCCC2C1)C12CCCC(C1)C2 | c1nc2cc(CC34COCC(C3)C4)cnc2s1 | 276.365 | 73.4551 | 1.6223 | 6 | 2 |
CCN[C@@H](c1cc(C)ncn1)[C@H](O)c1ccncc1 | 2,141,507,937 | SRIVYEPHQIMJSB-UONOGXRCSA-N | 258.325 | 1.564 | 0 | 10 | CDAE | null | CCN[C@@H](c1cc(C)ncn1)[C@H](O)c1ccncc1 | true | CCCC(C1CCCC(C)C1)C(C)C1CCCCC1 | c1cc(CCc2ccncn2)ccn1 | 258.325 | 72.3835 | 1.56422 | 5 | 2 |
CN[C@H](CO)CCN1CCC[C@@](F)(C(F)(F)F)C1 | 2,041,102,906 | SDWHNGNDUOSHSW-UWVGGRQHSA-N | 272.286 | 1.323 | 0 | 10 | CDAE | null | CN[C@H](CO)CCN1CCC[C@@](F)(C(F)(F)F)C1 | true | CCC(CC)CCC1CCCC(C)(C(C)(C)C)C1 | C1CCNCC1 | 272.286 | 60.1185 | 1.3232 | 3 | 2 |
C[C@@H](C(N)=S)S(=O)(=O)N(C)C[C@@H]1C[C@@H]2CC[C@H]1C2 | 2,312,921,250 | VSNVNJYWDZZQDZ-VLEAKVRGSA-N | 290.454 | 1.359 | 0 | 10 | CDAE | null | C[C@@H](C(N)=S)S(=O)(=O)N(C)C[C@@H]1C[C@@H]2CC[C@H]1C2 | true | CC(C)C(C)C(C)(C)C(C)CC1CC2CCC1C2 | C1CC2CCC1C2 | 290.454 | 76.7352 | 1.3588 | 3 | 1 |
CCn1cc(CNCc2snnc2C2CC2)cn1 | 2,314,403,711 | AAXGJSOJJSYZMI-UHFFFAOYSA-N | 263.37 | 1.922 | 0 | 10 | CDAE | null | CCn1cc(CNCc2snnc2C2CC2)cn1 | true | CCC1CCC(CCCC2CCCC2C2CC2)C1 | c1n[nH]cc1CNCc1snnc1C1CC1 | 263.37 | 70.3287 | 1.9217 | 6 | 1 |
Cc1nnc(CCC(=O)NC[C@]23C[C@H]2COC32CCC2)o1 | 1,363,853,233 | SJFDSEHTIICDTQ-SMDDNHRTSA-N | 291.351 | 1.386 | 0 | 10 | CDAE | null | Cc1nnc(CCC(=O)NC[C@]23C[C@H]2COC32CCC2)o1 | true | CC(CCC1CCC(C)C1)CCC12CC1CCC21CCC1 | O=C(CCc1nnco1)NCC12CC1COC21CCC1 | 291.351 | 73.4397 | 1.38602 | 5 | 1 |
C[C@H]1C[C@H](C)N(C(=O)c2cnn(C)c2N)[C@H](C)C1 | 1,964,992,124 | AUENWICRCNJQFG-OWUUHHOZSA-N | 250.346 | 1.651 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](C)N(C(=O)c2cnn(C)c2N)[C@@H](C)C1 | false | CC1CC(C)C(C(C)C2CCC(C)C2C)C(C)C1 | O=C(c1cn[nH]c1)N1CCCCC1 | 250.346 | 71.1119 | 1.6514 | 4 | 1 |
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