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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCCc1nc(N2CCSC[C@@H]2CC(=O)O)ns1 | 2,044,939,395 | CFHQLUVWKQKEHS-QMMMGPOBSA-N | 287.41 | 1.887 | 0 | 10 | CDAE | null | CCCc1nc(N2CCSC[C@@H]2CC(=O)O)ns1 | true | CCCC1CCC(C2CCCCC2CC(C)C)C1 | c1nc(N2CCSCC2)ns1 | 287.41 | 74.6158 | 1.8871 | 6 | 1 |
N[C@@H]1C[C@H]2C[C@H]1C[C@H]2Oc1nncc2c1CCCC2 | 2,224,553,021 | RHWOZAXMZRZQEV-OIMNJJJWSA-N | 259.353 | 1.86 | 0 | 10 | CDAE | null | N[C@@H]1C[C@H]2C[C@H]1C[C@H]2Oc1nncc2c1CCCC2 | true | CC1CC2CC1CC2CC1CCCC2CCCCC21 | c1nnc(OC2CC3CCC2C3)c2c1CCCC2 | 259.353 | 71.8964 | 1.86 | 4 | 1 |
CC(C)(C)NC(=O)CCN1C[C@H](C(=O)O)C(C)(C)C1 | 2,116,873,122 | XILGISGOGCWUNO-SNVBAGLBSA-N | 270.373 | 1.334 | 0 | 10 | CDAE | null | CC(C)(C)NC(=O)CCN1C[C@H](C(=O)O)C(C)(C)C1 | true | CC(CCC1CC(C(C)C)C(C)(C)C1)CC(C)(C)C | C1CCNC1 | 270.373 | 73.8595 | 1.3338 | 3 | 2 |
CC1(C)CN(c2ccc3c(c2)OCC3)[C@@H](CN)CO1 | 1,880,800,242 | ITEPMMBQJRRNFB-ZDUSSCGKSA-N | 262.353 | 1.564 | 0 | 10 | CDAE | null | CC1(C)CN(c2ccc3c(c2)OCC3)[C@@H](CN)CO1 | true | CCC1CCC(C)(C)CC1C1CCC2CCCC2C1 | c1cc2c(cc1N1CCOCC1)OCC2 | 262.353 | 75.8604 | 1.564 | 4 | 1 |
C[C@@H]1CCO[C@@H]1C[C@H](NN)c1cnn(CC2CC2)c1 | 2,099,717,533 | LSTRYPHFKBJCJU-DDTOSNHZSA-N | 264.373 | 1.613 | 0 | 10 | CDAE | null | C[C@@H]1CCO[C@@H]1C[C@H](NN)c1cnn(CC2CC2)c1 | true | CCC(CC1CCCC1C)C1CCC(CC2CC2)C1 | c1nn(CC2CC2)cc1CCC1CCCO1 | 264.373 | 73.1531 | 1.6126 | 5 | 2 |
C[C@]12CN(C[C@@H]3Cc4ccccc4O3)C[C@]1(CN)C2 | 2,109,160,962 | HDIFZEHFFWUJJB-CWRNSKLLSA-N | 258.365 | 1.661 | 0 | 10 | CDAE | null | C[C@]12CN(C[C@@H]3Cc4ccccc4O3)C[C@]1(CN)C2 | true | CCC12CC(CC3CC4CCCCC4C3)CC1(C)C2 | c1ccc2c(c1)CC(CN1CC3CC3C1)O2 | 258.365 | 75.2134 | 1.6608 | 3 | 1 |
COc1ncc(C(=O)N2CC[C@H](CC(=O)O)C2)cc1Cl | 2,287,265,075 | YAJXNINXOUZYCZ-MRVPVSSYSA-N | 298.726 | 1.68 | 0 | 10 | CDAE | null | COc1ncc(C(=O)N2CC[C@H](CC(=O)O)C2)cc1Cl | true | CCC1CCC(C(C)C2CCC(CC(C)C)C2)CC1C | O=C(c1cccnc1)N1CCCC1 | 298.726 | 72.0623 | 1.6804 | 4 | 1 |
O=C1CCCN(c2nnc(C3CCOCC3)s2)C1 | 2,084,338,282 | IRVDRIYKUXRBSJ-UHFFFAOYSA-N | 267.354 | 1.601 | 0 | 10 | CDAE | null | O=C1CCCN(c2nnc(C3CCOCC3)s2)C1 | true | CC1CCCC(C2CCC(C3CCCCC3)C2)C1 | O=C1CCCN(c2nnc(C3CCOCC3)s2)C1 | 267.354 | 69.157 | 1.6014 | 6 | 0 |
C[C@@H]1COCC[C@@H]1NC(=O)C(=O)NCC(C)(C)C1CC1 | 1,119,841,372 | JHKOUOWOJZXPPE-PWSUYJOCSA-N | 282.384 | 1.08 | 0 | 10 | CDAE | null | C[C@@H]1COCC[C@@H]1NC(=O)C(=O)NCC(C)(C)C1CC1 | true | CC(CCC(C)(C)C1CC1)C(C)CC1CCCCC1C | O=C(NCCC1CC1)C(=O)NC1CCOCC1 | 282.384 | 76.0454 | 1.08 | 3 | 2 |
N=C(NO)C1CCN(C(=O)[C@H]2C[C@H]2C(F)F)CC1 | 2,041,794,632 | XJCAENHNCALAIP-SFYZADRCSA-N | 261.272 | 1.082 | 0 | 10 | CDAE | null | N=C(NO)C1CCN(C(=O)[C@H]2C[C@H]2C(F)F)CC1 | true | CCC(C)C1CCC(C(C)C2CC2C(C)C)CC1 | O=C(C1CC1)N1CCCCC1 | 261.272 | 59.5539 | 1.08227 | 3 | 3 |
C[C@@](Cc1ccccc1)(CS(C)(=O)=O)OCCCN | 2,276,465,228 | JGSFYLCLTISFBG-CQSZACIVSA-N | 285.409 | 1.398 | 0 | 10 | CDAE | null | C[C@@](Cc1ccccc1)(CS(C)(=O)=O)OCCCN | true | CCCCCC(C)(CC1CCCCC1)CC(C)(C)C | c1ccccc1 | 285.409 | 77.8852 | 1.3978 | 4 | 1 |
C[C@@H]1NC[C@H](C)N([C@@H]2CCO[C@@]3(CCOC3)C2)[C@H]1C | 401,366,305 | GHDPAYYXDMNYPM-LXFSFDBISA-N | 268.401 | 1.395 | 0 | 10 | CDAE | null | C[C@@H]1NC[C@H](C)N([C@@H]2CCO[C@@]3(CCOC3)C2)[C@H]1C | true | CC1CCC(C)C(C2CCCC3(CCCC3)C2)C1C | C1CN(C2CCOC3(CCOC3)C2)CCN1 | 268.401 | 75.3687 | 1.3952 | 4 | 1 |
C[C@@H]1CCCN(C2CN([C@H](C)[C@H]3CC[C@H](N)C3)C2)C1 | 2,137,366,902 | ZNXCFDRZDNYOSW-KBXIAJHMSA-N | 265.445 | 1.918 | 0 | 10 | CDAE | null | C[C@@H]1CCCN(C2CN([C@H](C)[C@H]3CC[C@H](N)C3)C2)C1 | true | CC1CCCC(C2CC(C(C)C3CCC(C)C3)C2)C1 | C1CCN(C2CN(CC3CCCC3)C2)CC1 | 265.445 | 80.1104 | 1.9184 | 3 | 1 |
CC1(C)[C@H]2CO[C@]1([C@@H](N)c1cnc3n1CCOC3)C2 | 2,334,831,750 | MWTGHEXHMZQIGU-LQJRIPTKSA-N | 263.341 | 1.228 | 0 | 10 | CDAE | null | CC1(C)[C@H]2CO[C@]1([C@@H](N)c1cnc3n1CCOC3)C2 | true | CC(C1CCC2CCCCC21)C12CCC(C1)C2(C)C | c1nc2n(c1CC13CC(CO1)C3)CCOC2 | 263.341 | 69.3824 | 1.2282 | 5 | 1 |
CO[C@H]1CN[C@H](CNC2C3CCCC2CCC3)C1 | 2,050,013,997 | NJJAIIHNOAXUMJ-XGBAVSCCSA-N | 252.402 | 1.922 | 0 | 10 | CDAE | null | CO[C@H]1CN[C@H](CNC2C3CCCC2CCC3)C1 | true | CCC1CCC(CCC2C3CCCC2CCC3)C1 | C1CNC(CNC2C3CCCC2CCC3)C1 | 252.402 | 73.6774 | 1.9217 | 3 | 2 |
CC[C@H](CO[C@]1(C(=O)O)CC[C@@H]2NCC[C@@H]2C1)N(C)C | 2,177,823,043 | USRCLBGDBVZTSX-GUIRCDHDSA-N | 284.4 | 1.329 | 0 | 10 | CDAE | null | CC[C@H](CO[C@]1(C(=O)O)CC[C@@H]2NCC[C@@H]2C1)N(C)C | true | CCC(CCC1(C(C)C)CCC2CCCC2C1)C(C)C | C1CCC2NCCC2C1 | 284.4 | 77.8335 | 1.3286 | 4 | 2 |
CC(C)(C)[C@@H]1C[C@@H](N[C@H]2CCN[C@@H]3C[C@H]23)CCO1 | 2,309,975,328 | HSVGSXZPFMURBP-VJTDZRGJSA-N | 252.402 | 1.92 | 0 | 10 | CDAE | null | CC(C)(C)[C@@H]1C[C@@H](N[C@H]2CCN[C@@H]3C[C@H]23)CCO1 | true | CC(C)(C)C1CCCC(CC2CCCC3CC23)C1 | C1CC(NC2CCOCC2)C2CC2N1 | 252.402 | 73.6554 | 1.9201 | 3 | 2 |
O[C@H](CNC[C@@]12COC[C@H]1C2)c1ccc2c(c1)OCO2 | 689,209,985 | WBKZFIRZENTKHP-JMSVASOKSA-N | 277.32 | 1.075 | 0 | 10 | CDAE | null | O[C@H](CNC[C@@]12COC[C@H]1C2)c1ccc2c(c1)OCO2 | true | CC(CCCC12CCCC1C2)C1CCC2CCCC2C1 | c1cc2c(cc1CCNCC13COCC1C3)OCO2 | 277.32 | 71.7535 | 1.0748 | 5 | 2 |
C[C@@H]1CCC(=O)N([C@]2(C(=O)O)CCN[C@H](C)[C@H]2C)C1 | 2,346,222,883 | WMWKBJWDNALDGT-ZHSDAYTOSA-N | 268.357 | 1.086 | 0 | 10 | CDAE | null | C[C@@H]1CCC(=O)N([C@]2(C(=O)O)CCN[C@H](C)[C@H]2C)C1 | true | CC1CCC(C)C(C2(C(C)C)CCCC(C)C2C)C1 | O=C1CCCCN1C1CCNCC1 | 268.357 | 71.7235 | 1.0862 | 3 | 2 |
CCCN([C@H]1CCCC(C)(C)[C@@H]1O)[C@@H]1CC(=O)NC1=O | 2,197,042,820 | MLEYCRJQCSLXPL-DMDPSCGWSA-N | 282.384 | 1.053 | 0 | 10 | CDAE | null | CCCN([C@@H]1CC(=O)NC1=O)[C@H]1CCCC(C)(C)[C@@H]1O | false | CCCC(C1CC(C)CC1C)C1CCCC(C)(C)C1C | O=C1CC(NC2CCCCC2)C(=O)N1 | 282.384 | 75.9785 | 1.0531 | 4 | 2 |
CCn1c([C@@H](NC)[C@@H](O)c2ccn(C)n2)nc(C)c1C | 2,205,927,330 | VFNFJDUEYWHMHJ-STQMWFEESA-N | 277.372 | 1.247 | 0 | 10 | CDAE | null | CCn1c([C@@H](NC)[C@@H](O)c2ccn(C)n2)nc(C)c1C | true | CCC1C(C)C(C)CC1C(CC)C(C)C1CCC(C)C1 | c1c[nH]c(CCc2cc[nH]n2)n1 | 277.372 | 77.3435 | 1.24744 | 6 | 2 |
COC[C@](C)(CN)N(C)Cc1ccc(OC)cc1F | 708,526,240 | ITHUJSLKSNQQFW-AWEZNQCLSA-N | 270.348 | 1.63 | 0 | 10 | CDAE | null | COC[C@](C)(CN)N(C)Cc1ccc(OC)cc1F | true | CCCC(C)(CC)C(C)CC1CCC(CC)CC1C | c1ccccc1 | 270.348 | 73.7544 | 1.6299 | 4 | 1 |
C[C@@H]1CCS[C@@H]1C(=O)NC[C@H]1CCC2(CCC2)N1 | 2,218,494,073 | PZOKWDARFNNLAE-UTUOFQBUSA-N | 268.426 | 1.919 | 0 | 10 | CDAE | null | C[C@@H]1CCS[C@@H]1C(=O)NC[C@H]1CCC2(CCC2)N1 | true | CC1CCCC1C(C)CCC1CCC2(CCC2)C1 | O=C(NCC1CCC2(CCC2)N1)C1CCCS1 | 268.426 | 75.7764 | 1.9189 | 3 | 2 |
C[C@@H]1C[C@]1(F)CN[C@]1(C(=O)O)CCCNC[C@H]1C | 2,325,476,918 | XMUULYXNPKDIGV-VCDKRKBESA-N | 258.337 | 1.167 | 0 | 10 | CDAE | null | C[C@@H]1C[C@]1(F)CN[C@]1(C(=O)O)CCCNC[C@H]1C | true | CC1CC1(C)CCC1(C(C)C)CCCCCC1C | C1CNCCC(NCC2CC2)C1 | 258.337 | 67.2572 | 1.167 | 3 | 3 |
CSCC(=O)N(C)[C@H](C)CNC(=O)[C@@H]1CC1(C)C | 1,449,903,159 | ZMJBIQUCLVTAHT-ZJUUUORDSA-N | 272.414 | 1.359 | 0 | 10 | CDAE | null | CSCC(=O)N(C)[C@H](C)CNC(=O)[C@@H]1CC1(C)C | true | CCCC(C)C(C)C(C)CCC(C)C1CC1(C)C | C1CC1 | 272.414 | 75.5117 | 1.3586 | 3 | 1 |
CCOC1CCC(C(=O)O)(N(CC)C2COC2)CC1 | 2,347,405,884 | ZZPVLYOWHYOOHJ-UHFFFAOYSA-N | 271.357 | 1.51 | 0 | 10 | CDAE | null | CCOC1CCC(C(=O)O)(N(CC)C2COC2)CC1 | true | CCCC1CCC(C(C)C)(C(CC)C2CCC2)CC1 | C1CCC(NC2COC2)CC1 | 271.357 | 71.2358 | 1.5096 | 4 | 1 |
Cn1cnc2cncc([C@@H](NN)[C@@H]3CCCSC3)c21 | 2,089,923,182 | NCOPOBQBDPJNFC-SKDRFNHKSA-N | 277.397 | 1.616 | 0 | 10 | CDAE | null | Cn1cnc2cncc([C@@H](NN)[C@@H]3CCCSC3)c21 | true | CCC(C1CCCCC1)C1CCCC2CCC(C)C21 | c1nc2cncc(CC3CCCSC3)c2[nH]1 | 277.397 | 78.6221 | 1.6159 | 6 | 2 |
CN[C@@H](CC(=O)N1CC(F)(C2CC2)C1)C(F)(F)F | 2,052,048,369 | XPFZXJJVXRMMKP-QMMMGPOBSA-N | 268.254 | 1.487 | 0 | 10 | CDAE | null | CN[C@@H](CC(=O)N1CC(F)(C2CC2)C1)C(F)(F)F | true | CCC(CC(C)C1CC(C)(C2CC2)C1)C(C)(C)C | C1CC1C1CNC1 | 268.254 | 56.6627 | 1.4873 | 2 | 1 |
Cc1cscc1NC(=O)[C@@]1(N)C[C@@H](O)C1(C)C | 2,018,019,626 | DKQHTEQFIJOSJN-SKDRFNHKSA-N | 254.355 | 1.483 | 0 | 10 | CDAE | null | Cc1cscc1NC(=O)[C@@]1(N)C[C@@H](O)C1(C)C | true | CC1CCCC1CC(C)C1(C)CC(C)C1(C)C | O=C(Nc1ccsc1)C1CCC1 | 254.355 | 69.0089 | 1.48332 | 4 | 3 |
CCOC(=O)CCCCN1CC(O)(C(F)F)C1 | 2,008,943,140 | NCEUZUZQQKQUEW-UHFFFAOYSA-N | 251.273 | 1.032 | 0 | 10 | CDAE | null | CCOC(=O)CCCCN1CC(O)(C(F)F)C1 | true | CCCC(C)CCCCC1CC(C)(C(C)C)C1 | C1CNC1 | 251.273 | 57.8778 | 1.0316 | 4 | 1 |
Cc1cccc(N)c1C(=O)N1C[C@H](C)N(C)C[C@H]1C | 2,229,716,739 | MAIHQJHURAPZLL-NWDGAFQWSA-N | 261.369 | 1.742 | 0 | 10 | CDAE | null | Cc1cccc(N)c1C(=O)N1C[C@H](C)N(C)C[C@H]1C | true | CC1CC(C)C(C(C)C2C(C)CCCC2C)CC1C | O=C(c1ccccc1)N1CCNCC1 | 261.369 | 78.1819 | 1.74182 | 3 | 1 |
CO[C@@H]1CC([C@H](N)[C@H](OC)C(C)(C)C)C[C@H]1OC | 2,066,995,162 | ICXWNBXXXFOMDE-NDBYEHHHSA-N | 259.39 | 1.815 | 0 | 10 | CDAE | null | CO[C@@H]1CC([C@H](N)[C@H](OC)C(C)(C)C)C[C@H]1OC | true | CCC1CC(C(C)C(CC)C(C)(C)C)CC1CC | C1CCCC1 | 259.39 | 72.5454 | 1.8148 | 4 | 1 |
CC12CC(C(=O)N[C@H]3C[C@@H](N)C3(C)C)(C1)C(C)(C)O2 | 1,972,090,751 | QSLVWVFYOORNMW-YAGSZDGKSA-N | 266.385 | 1.576 | 0 | 10 | CDAE | null | CC12CC(C(=O)N[C@H]3C[C@@H](N)C3(C)C)(C1)C(C)(C)O2 | true | CC1CC(CC(C)C23CC(C)(CC2(C)C)C3)C1(C)C | O=C(NC1CCC1)C12COC(C1)C2 | 266.385 | 73.5401 | 1.5761 | 3 | 2 |
CN[C@@H](C1=CCS(=O)(=O)CC1)[C@]1(O)C=C(C)CCC1 | 2,224,337,004 | GSNMCOZASUGOBQ-UONOGXRCSA-N | 285.409 | 1.181 | 0 | 10 | CDAE | null | CN[C@@H](C1=CCS(=O)(=O)CC1)[C@]1(O)C=C(C)CCC1 | true | CCC(C1CCC(C)(C)CC1)C1(C)CCCC(C)C1 | O=S1(=O)CC=C(CC2C=CCCC2)CC1 | 285.409 | 76.7593 | 1.1806 | 4 | 2 |
CO[C@@H](CC(C)(C)OC)[C@H](N)C(=O)OC(C)(C)C | 1,952,883,363 | MCVHTKTWXHECIF-UWVGGRQHSA-N | 261.362 | 1.486 | 0 | 10 | CDAE | null | CO[C@@H](CC(C)(C)OC)[C@H](N)C(=O)OC(C)(C)C | true | CCC(CC(C)(C)CC)C(C)C(C)CC(C)(C)C | 261.362 | 70.3224 | 1.4855 | 5 | 1 | |
Nc1cncc(CNC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c1 | 2,136,975,282 | GUVYGOODWBDRAJ-GAFUQQFSSA-N | 260.341 | 1.652 | 0 | 10 | CDAE | null | Nc1cncc(CNC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c1 | true | CC1CCCC(CCC(C)CC2CC3CCC2C3)C1 | O=C(NCc1cccnc1)NC1CC2CCC1C2 | 260.341 | 73.2568 | 1.6516 | 3 | 3 |
C[C@H](c1ncccc1O)N1CCC(OCCCN)CC1 | 2,205,273,726 | IFUSCSKQFPZPMJ-GFCCVEGCSA-N | 279.384 | 1.678 | 0 | 10 | CDAE | null | C[C@H](c1ncccc1O)N1CCC(OCCCN)CC1 | true | CCCCCC1CCC(C(C)C2CCCCC2C)CC1 | c1ccc(CN2CCCCC2)nc1 | 279.384 | 78.5352 | 1.678 | 5 | 2 |
CC(C)n1cc[nH]c(=NC[C@@H]2CC[C@H](F)C2)c1=O | 2,032,982,079 | WFOILDSSQYFABC-MNOVXSKESA-N | 253.321 | 1.796 | 0 | 10 | CDAE | null | CC(C)n1cc[nH]c(=NC[C@@H]2CC[C@H](F)C2)c1=O | true | CC1CCC(CCC2CCCC(C(C)C)C2C)C1 | O=c1[nH]cc[nH]c1=NCC1CCCC1 | 253.321 | 68.1047 | 1.7962 | 3 | 1 |
CNC[C@]12CO[C@](CN3CC[C@@](F)(C(F)(F)F)C3)(C1)C2 | 2,202,493,357 | KZNAAQBUHOKSLW-TUAOUCFPSA-N | 296.308 | 1.731 | 0 | 10 | CDAE | null | CNC[C@]12CO[C@](CN3CC[C@@](F)(C(F)(F)F)C3)(C1)C2 | true | CCCC12CCC(CC3CCC(C)(C(C)(C)C)C3)(C1)C2 | C1CCN(CC23CC(CO2)C3)C1 | 296.308 | 65.2277 | 1.7313 | 3 | 1 |
CC(C)O[C@@H]1CCN(C(=O)[C@H]2C[C@@H](C)NC[C@H]2C)C1 | 2,097,443,978 | KUOVECAFWCJWNR-SYQHCUMBSA-N | 268.401 | 1.646 | 0 | 10 | CDAE | null | CC(C)O[C@@H]1CCN(C(=O)[C@H]2C[C@@H](C)NC[C@H]2C)C1 | true | CC(C)CC1CCC(C(C)C2CC(C)CCC2C)C1 | O=C(C1CCNCC1)N1CCCC1 | 268.401 | 75.9417 | 1.6464 | 3 | 1 |
CN(C[C@@H](N)C(C)(C)C)C(=O)c1ccncc1O | 2,032,014,745 | OCDLHCFQENDNRQ-LLVKDONJSA-N | 251.33 | 1.233 | 0 | 10 | CDAE | null | CN(C[C@@H](N)C(C)(C)C)C(=O)c1ccncc1O | true | CC(CC(C)C(C)(C)C)C(C)C1CCCCC1C | c1ccncc1 | 251.33 | 70.2927 | 1.2326 | 4 | 2 |
CN(C)CC[C@H](N)C(=O)O[C@@H]1CCC[C@H](C(F)(F)F)C1 | 2,239,955,333 | UEHAFDSDRUMKOS-AXFHLTTASA-N | 296.333 | 1.93 | 0 | 10 | CDAE | null | CN(C)CC[C@H](N)C(=O)O[C@@H]1CCC[C@H](C(F)(F)F)C1 | true | CC(C)CCC(C)C(C)CC1CCCC(C(C)(C)C)C1 | C1CCCCC1 | 296.333 | 69.0394 | 1.9297 | 4 | 1 |
Cc1cccc(O)c1C(=O)N1CCOC[C@H]1C(F)F | 2,119,022,682 | KKMDFRAYIGVRBV-VIFPVBQESA-N | 271.263 | 1.807 | 0 | 10 | CDAE | null | Cc1cccc(O)c1C(=O)N1CCOC[C@H]1C(F)F | true | CC(C)C1CCCCC1C(C)C1C(C)CCCC1C | O=C(c1ccccc1)N1CCOCC1 | 271.263 | 64.4913 | 1.80672 | 3 | 1 |
C[C@@H](NC/C=C/CNC(=O)c1cocn1)c1ncccn1 | 1,568,825,280 | HSPDMSYVNYUSDX-KXMPLOMGSA-N | 287.323 | 1.101 | 0 | 10 | CDAE | null | C[C@@H](NC/C=C/CNC(=O)c1cocn1)c1ncccn1 | true | CC(CCCCCCC(C)C1CCCC1)C1CCCCC1 | O=C(NCC=CCNCc1ncccn1)c1cocn1 | 287.323 | 76.4259 | 1.1014 | 6 | 2 |
Cc1cn2ccnc(C(=O)[C@@H](O)c3ccccc3)c2n1 | 2,232,643,957 | XSRXEINGJGMIID-ZDUSSCGKSA-N | 267.288 | 1.954 | 0 | 10 | CDAE | null | Cc1cn2ccnc(C(=O)[C@@H](O)c3ccccc3)c2n1 | true | CC1CC2CCCC(C(C)C(C)C3CCCCC3)C2C1 | O=C(Cc1ccccc1)c1nccn2ccnc12 | 267.288 | 73.4563 | 1.95402 | 5 | 1 |
CC(C)(O)[C@H](N)c1nc([C@H]2COc3ccccc32)no1 | 2,187,997,818 | HUFJSRGMTXZDNA-GXSJLCMTSA-N | 275.308 | 1.365 | 0 | 10 | CDAE | null | CC(C)(O)[C@H](N)c1nc([C@H]2COc3ccccc32)no1 | true | CC(C1CCC(C2CCC3CCCCC32)C1)C(C)(C)C | c1ccc2c(c1)OCC2c1ncon1 | 275.308 | 71.3042 | 1.3646 | 6 | 2 |
C[C@@H](CO)CN(C)c1ncc(N)cc1C(F)(F)F | 688,907,985 | GJOGAUZKBRPZCC-SSDOTTSWSA-N | 263.263 | 1.747 | 0 | 10 | CDAE | null | C[C@@H](CO)CN(C)c1ncc(N)cc1C(F)(F)F | true | CCC(C)CC(C)C1CCC(C)CC1C(C)(C)C | c1ccncc1 | 263.263 | 63.1712 | 1.7472 | 4 | 2 |
CCN(CCNC(=O)[C@H]1C[C@H]2C=C[C@H]1C2)C(=O)C1(C)CC1 | 1,496,645,388 | IGCJTEXZVOIYPV-IHRRRGAJSA-N | 290.407 | 1.963 | 0 | 10 | CDAE | null | CCN(CCNC(=O)[C@H]1C[C@H]2C=C[C@H]1C2)C(=O)C1(C)CC1 | true | CCC(CCCC(C)C1CC2CCC1C2)C(C)C1(C)CC1 | O=C(NCCNC(=O)C1CC2C=CC1C2)C1CC1 | 290.407 | 81.4487 | 1.9634 | 2 | 1 |
CN(CCNC(=O)c1cc(C2CC2)on1)C(=O)C(F)F | 1,431,389,898 | KWBQGIBLZSDWOL-UHFFFAOYSA-N | 287.266 | 1.005 | 0 | 10 | CDAE | null | CN(CCNC(=O)c1cc(C2CC2)on1)C(=O)C(F)F | true | CC(C)C(C)C(C)CCCC(C)C1CCC(C2CC2)C1 | c1cc(C2CC2)on1 | 287.266 | 64.4522 | 1.0053 | 4 | 1 |
CCN[C@@H](c1cnn(C2COC2)c1)[C@@H](C)SC | 2,299,414,548 | XJHYIUVYHKNEHN-BXKDBHETSA-N | 255.387 | 1.857 | 0 | 10 | CDAE | null | CCN[C@@H](c1cnn(C2COC2)c1)[C@@H](C)SC | true | CCCC(C(C)CC)C1CCC(C2CCC2)C1 | c1cnn(C2COC2)c1 | 255.387 | 71.4777 | 1.8565 | 5 | 1 |
CC1CC(NC(=O)N[C@@H]2C[C@@H](C(=O)O)[C@@H]3C[C@H]23)C1 | 2,309,190,277 | XYNLZEIIZVOWHM-RCEZCVBBSA-N | 252.314 | 1.193 | 0 | 10 | CDAE | null | CC1CC(NC(=O)N[C@@H]2C[C@@H](C(=O)O)[C@@H]3C[C@@H]32)C1 | false | CC1CC(CC(C)CC2CC(C(C)C)C3CC23)C1 | O=C(NC1CCC1)NC1CCC2CC21 | 252.314 | 64.9812 | 1.1933 | 2 | 3 |
COc1cc(CN2CC[C@@H]3[C@@H](C2)[C@@H]3C(=O)O)ccc1F | 1,973,163,213 | ZNBIWPPXGJFMMM-JTNHKYCSSA-N | 279.311 | 1.987 | 0 | 10 | CDAE | null | COc1cc(CN2CC[C@@H]3[C@@H](C2)[C@@H]3C(=O)O)ccc1F | true | CCC1CC(CC2CCC3C(C2)C3C(C)C)CCC1C | c1ccc(CN2CCC3CC3C2)cc1 | 279.311 | 70.9518 | 1.9868 | 3 | 1 |
CCN(C)C[C@H](O)C[C@]1(C(=O)O)CCC[C@H](OC)C1 | 2,126,412,008 | NKIGHCGOFZSSEX-MBNYWOFBSA-N | 273.373 | 1.349 | 0 | 10 | CDAE | null | CCN(C)C[C@H](O)C[C@]1(C(=O)O)CCC[C@H](OC)C1 | true | CCC(C)CC(C)CC1(C(C)C)CCCC(CC)C1 | C1CCCCC1 | 273.373 | 73.1286 | 1.3491 | 4 | 2 |
c1nn(CC2CCC2)cc1NC[C@H]1[C@H]2CNCC[C@H]21 | 2,138,814,237 | ZHUHPJMJHOKOFB-QLFBSQMISA-N | 260.385 | 1.951 | 0 | 10 | CDAE | null | c1nn(CC2CCC2)cc1NC[C@@H]1[C@@H]2CCNC[C@@H]21 | false | C1CC(CC2CCC(CCC3C4CCCCC43)C2)C1 | c1nn(CC2CCC2)cc1NCC1C2CCNCC21 | 260.385 | 76.0144 | 1.9506 | 4 | 2 |
COCC1(C[C@H](O)[C@@H](N)[C@@H](C)SC)CC(F)(F)C1 | 2,263,691,168 | IQRHHKOSVNKZDA-UTLUCORTSA-N | 283.384 | 1.878 | 0 | 10 | CDAE | null | COCC1(C[C@H](O)[C@@H](N)[C@@H](C)SC)CC(F)(F)C1 | true | CCCC1(CC(C)C(C)C(C)CC)CC(C)(C)C1 | C1CCC1 | 283.384 | 70.0662 | 1.8781 | 4 | 2 |
O=C(O)[C@@H]1CC[C@H]1CN1CCCC[C@H](C2CNC2)C1 | 2,228,916,154 | ODRGHMIRLDNAKA-SGMGOOAPSA-N | 266.385 | 1.419 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1CC[C@H]1CN1CCCC[C@H](C2CNC2)C1 | true | CC(C)C1CCC1CC1CCCCC(C2CCC2)C1 | C1CC(CN2CCCCC(C3CNC3)C2)C1 | 266.385 | 73.9905 | 1.4187 | 3 | 2 |
C[C@H]1CCN(Cc2nc(C(=O)O)no2)CCS1 | 314,553,294 | ZIIZVXVGULEVHX-ZETCQYMHSA-N | 257.315 | 1.095 | 0 | 10 | CDAE | null | C[C@H]1CCN(Cc2nc(C(=O)O)no2)CCS1 | true | CC1CCCC(CC2CCC(C(C)C)C2)CC1 | c1noc(CN2CCCSCC2)n1 | 257.315 | 63.0713 | 1.0952 | 6 | 1 |
CC(C)(C)NC[C@@]1(C)CN(Cc2cnco2)C1=O | 2,043,656,688 | XATSOFTXDCOODN-ZDUSSCGKSA-N | 251.33 | 1.411 | 0 | 10 | CDAE | null | CC(C)(C)NC[C@@]1(C)CN(Cc2cnco2)C1=O | true | CC1C(CC2CCCC2)CC1(C)CCC(C)(C)C | O=C1CCN1Cc1cnco1 | 251.33 | 67.7827 | 1.4112 | 4 | 1 |
NC(=S)[C@@H]1CCC[C@H]1NC(=O)[C@H]1CCCc2nccn21 | 2,186,046,548 | KUOVILJZHWHDKJ-GMTAPVOTSA-N | 292.408 | 1.332 | 0 | 10 | CDAE | null | NC(=S)[C@@H]1CCC[C@H]1NC(=O)[C@H]1CCCc2nccn21 | true | CC(C)C1CCCC1CC(C)C1CCCC2CCCC21 | O=C(NC1CCCC1)C1CCCc2nccn21 | 292.408 | 80.2591 | 1.3315 | 4 | 2 |
CN(C)[C@H]1CCN(C(=O)[C@]2(F)CCCNC2)C2(CC2)C1 | 2,280,521,744 | XHTZSQWTJNNMSG-WFASDCNBSA-N | 283.391 | 1.163 | 0 | 10 | CDAE | null | CN(C)[C@H]1CCN(C(=O)[C@]2(F)CCCNC2)C2(CC2)C1 | true | CC(C)C1CCC(C(C)C2(C)CCCCC2)C2(CC2)C1 | O=C(C1CCCNC1)N1CCCCC12CC2 | 283.391 | 76.3297 | 1.1633 | 3 | 1 |
CC(C)[C@@H](C)CC(=O)[C@@H](O)c1cccn(C)c1=O | 2,068,985,146 | VPPWTUATTLXHLY-GWCFXTLKSA-N | 251.326 | 1.67 | 0 | 10 | CDAE | null | CC(C)[C@@H](C)CC(=O)[C@@H](O)c1cccn(C)c1=O | true | CC(C)C(C)CC(C)C(C)C1CCCC(C)C1C | O=c1cccc[nH]1 | 251.326 | 70.2688 | 1.67 | 4 | 1 |
CC(C)NC[C@@H]1CCCN1C(=O)[C@]12COC[C@@H]1C2(F)F | 2,161,919,583 | ZYGQSXVDWKHOCA-GVXVVHGQSA-N | 288.338 | 1.257 | 0 | 10 | CDAE | null | CC(C)NC[C@@H]1CCCN1C(=O)[C@]12COC[C@@H]1C2(F)F | true | CC(C)CCC1CCCC1C(C)C12CCCC1C2(C)C | O=C(N1CCCC1)C12COCC1C2 | 288.338 | 69.5627 | 1.2571 | 3 | 1 |
C[C@H]1C[C@H](CCNC(=O)NCC2COC2)C[C@@H](C)O1 | 624,012,656 | DFMNXUAYBBLTBJ-ZSBIGDGJSA-N | 270.373 | 1.526 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](CCNC(=O)NCC2COC2)C[C@H](C)O1 | false | CC(CCCC1CC(C)CC(C)C1)CCC1CCC1 | O=C(NCCC1CCOCC1)NCC1COC1 | 270.373 | 73.0604 | 1.5257 | 3 | 2 |
CCCN[C@H](CCCO[C@H]1CCOC1)Cn1cncn1 | 699,698,218 | XOZMKXWCVJEYCO-KGLIPLIRSA-N | 282.388 | 1.232 | 0 | 10 | CDAE | null | CCCN[C@H](CCCO[C@H]1CCOC1)Cn1cncn1 | true | CCCCC(CCCCC1CCCC1)CC1CCCC1 | c1ncn(CCCCCOC2CCOC2)n1 | 282.388 | 76.5137 | 1.232 | 6 | 1 |
COc1ccnc(CN[C@@H]2CSC3(CNC3)C2)c1 | 2,317,577,341 | OYBSUMIEXQZVQQ-NSHDSACASA-N | 265.382 | 1.027 | 0 | 10 | CDAE | null | COc1ccnc(CN[C@@H]2CSC3(CNC3)C2)c1 | true | CCC1CCCC(CCC2CCC3(CCC3)C2)C1 | c1ccc(CNC2CSC3(CNC3)C2)nc1 | 265.382 | 74.0924 | 1.0273 | 5 | 2 |
CO[C@@H]1C[C@@H]2C[C@@H](N(C)C[C@]34CC[C@H]3CNC4)[C@@H]2C1 | 2,331,994,278 | OFIDNEJLTVGJFY-JXEZDRHFSA-N | 264.413 | 1.731 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@@H](N(C)C[C@]34CC[C@H]3CNC4)[C@@H]2C1 | true | CCC1CC2CC(C(C)CC34CCCC3CC4)C2C1 | C1CC2CC(NCC34CCC3CNC4)C2C1 | 264.413 | 76.0727 | 1.7313 | 3 | 1 |
Nc1ccc(=O)n(Cc2cccc3cccnc23)n1 | 227,895,355 | HWSVVEDXPWHGSS-UHFFFAOYSA-N | 252.277 | 1.422 | 0 | 10 | CDAE | null | Nc1ccc(=O)n(Cc2cccc3cccnc23)n1 | true | CC1CCC(C)C(CC2CCCC3CCCCC32)C1 | O=c1cccnn1Cc1cccc2cccnc12 | 252.277 | 73.7544 | 1.422 | 5 | 1 |
CCc1nonc1CN1CCC[C@@H](N2CCCC2)C1 | 2,274,364,494 | XOLRWHUXUQAAHS-GFCCVEGCSA-N | 264.373 | 1.692 | 0 | 10 | CDAE | null | CCc1nonc1CN1CCC[C@@H](N2CCCC2)C1 | true | CCC1CCCC1CC1CCCC(C2CCCC2)C1 | c1nonc1CN1CCCC(N2CCCC2)C1 | 264.373 | 72.782 | 1.6922 | 5 | 0 |
CN(C[C@@H](N)C(C)(C)C)C(=O)[C@@H]1C[C@H]2CC[C@H]1O2 | 2,032,014,070 | MDCLVSJOZFEKLQ-DDHJBXDOSA-N | 254.374 | 1.386 | 0 | 10 | CDAE | null | CN(C[C@@H](N)C(C)(C)C)C(=O)[C@@H]1C[C@H]2CC[C@H]1O2 | true | CC(CC(C)C(C)(C)C)C(C)C1CC2CCC1C2 | C1CC2CCC1O2 | 254.374 | 71.0694 | 1.3857 | 3 | 1 |
C[C@@H]1C[C@](NCCc2cnn(C)c2)(C(=O)O)CCS1 | 2,350,565,889 | HWVYAXYGVPZBJE-MFKMUULPSA-N | 283.397 | 1.291 | 0 | 10 | CDAE | null | C[C@@H]1C[C@](NCCc2cnn(C)c2)(C(=O)O)CCS1 | true | CC1CCC(CCCC2(C(C)C)CCCC(C)C2)C1 | c1n[nH]cc1CCNC1CCSCC1 | 283.397 | 76.4355 | 1.2911 | 5 | 2 |
O=C(O)C1=C(F)CN(C(=O)N[C@H]2[C@H]3[C@H]4C[C@@H]2C[C@H]43)CC1 | 2,190,907,270 | JXJAEBLEEIVTHW-GRHPYMLUSA-N | 280.299 | 1.364 | 0 | 10 | CDAE | null | O=C(O)C1=C(F)CN(C(=O)N[C@@H]2[C@H]3C[C@@H]4[C@H](C3)[C@@H]42)CC1 | false | CC(C)C1CCC(C(C)CC2C3CC4C(C3)C24)CC1C | O=C(NC1C2CC3C(C2)C31)N1CC=CCC1 | 280.299 | 67.4735 | 1.3643 | 2 | 2 |
Cc1c([C@H](N)c2nc(C(F)(F)F)cs2)nnn1C | 2,219,317,078 | RLCYKBPJQFKZDM-LURJTMIESA-N | 277.275 | 1.647 | 0 | 10 | CDAE | null | Cc1c([C@H](N)c2nc(C(F)(F)F)cs2)nnn1C | true | CC1CCC(C(C)C2CCC(C(C)(C)C)C2)C1C | c1csc(Cc2c[nH]nn2)n1 | 277.275 | 58.8864 | 1.64692 | 6 | 1 |
Cc1ccn2ncc(C(=O)N3CC[C@@](F)(CO)C3)c2c1 | 1,413,847,065 | DRSZKADUMNZYPE-AWEZNQCLSA-N | 277.299 | 1.189 | 0 | 10 | CDAE | null | Cc1ccn2ncc(C(=O)N3CC[C@@](F)(CO)C3)c2c1 | true | CCC1(C)CCC(C(C)C2CCC3CCC(C)CC32)C1 | O=C(c1cnn2ccccc12)N1CCCC1 | 277.299 | 71.3743 | 1.18922 | 4 | 1 |
CN(C[C@@H](F)C1CCC1)C(=O)N[C@H](C(=O)O)C(C)(C)F | 2,236,436,698 | HIWVWROSBPNGRR-NXEZZACHSA-N | 292.326 | 1.967 | 0 | 10 | CDAE | null | CN(C[C@@H](F)C1CCC1)C(=O)N[C@H](C(=O)O)C(C)(C)F | true | CC(C)C(CC(C)C(C)CC(C)C1CCC1)C(C)(C)C | C1CCC1 | 292.326 | 70.0095 | 1.9673 | 2 | 2 |
C[C@@]12CC[C@@](NCc3ncc(Br)[nH]3)(CO1)C2 | 1,967,871,953 | JVVKJRFIZLMCNH-QWRGUYRKSA-N | 286.173 | 1.973 | 0 | 10 | CDAE | null | C[C@@]12CC[C@@](NCc3ncc(Br)[nH]3)(CO1)C2 | true | CC1CCC(CCC23CCC(C)(CC2)C3)C1 | c1c[nH]c(CNC23CCC(C2)OC3)n1 | 286.173 | 64.0664 | 1.9734 | 3 | 2 |
O=C(Nc1cccc(F)c1O)C1C[C@@H]2CNC[C@H]2C1 | 2,102,607,244 | BCDYYGZOYABEEI-NXEZZACHSA-N | 264.3 | 1.715 | 0 | 10 | CDAE | null | O=C(Nc1cccc(F)c1O)C1C[C@@H]2CNC[C@H]2C1 | true | CC(CC1CCCC(C)C1C)C1CC2CCCC2C1 | O=C(Nc1ccccc1)C1CC2CNCC2C1 | 264.3 | 69.2682 | 1.7154 | 3 | 3 |
CS[C@@H]1CCC[C@@H]1N(C)C(=O)NC/C=C\C(=O)O | 707,344,432 | QYPGWYZPQNXOPZ-SQDVOQJBSA-N | 272.37 | 1.553 | 0 | 10 | CDAE | null | CS[C@@H]1CCC[C@@H]1N(C)C(=O)NC/C=C\C(=O)O | true | CCC1CCCC1C(C)C(C)CCCCC(C)C | C1CCCC1 | 272.37 | 72.8795 | 1.5527 | 3 | 2 |
CCC[C@@H](C)CC(=O)N1CC(NC(=O)[C@H](OC)C(C)C)C1 | 1,530,627,068 | IRBOVAJMSQLSIH-IUODEOHRSA-N | 298.427 | 1.811 | 0 | 10 | CDAE | null | CCC[C@@H](C)CC(=O)N1CC(NC(=O)[C@H](OC)C(C)C)C1 | true | CCCC(C)CC(C)C1CC(CC(C)C(CC)C(C)C)C1 | C1CNC1 | 298.427 | 82.8347 | 1.8107 | 3 | 1 |
C[C@@H](CN)[C@@H](F)C(=O)c1ccc(Br)cn1 | 1,959,190,243 | MFBPNEUIJHBGPU-IMTBSYHQSA-N | 275.121 | 1.96 | 0 | 10 | CDAE | null | C[C@@H](CN)[C@@H](F)C(=O)c1ccc(Br)cn1 | true | CCC(C)C(C)C(C)C1CCC(C)CC1 | c1ccncc1 | 275.121 | 59.3819 | 1.9597 | 3 | 1 |
C[C@@H]1C[C@H](C(=O)N(C[C@@H](C)C(=N)NO)C2CC2)[C@@H](C)O1 | 2,169,868,037 | QUUMNXIRNHDYQS-BFLSOPEQSA-N | 283.372 | 1.383 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C(=O)N(C[C@@H](C)C(=N)NO)C2CC2)[C@@H](C)O1 | true | CCC(C)C(C)CC(C1CC1)C(C)C1CC(C)CC1C | O=C(NC1CC1)C1CCOC1 | 283.372 | 74.6639 | 1.38307 | 4 | 3 |
CC[C@H](CC(F)(F)F)C(=O)N1C[C@@H]2COC[C@]2(CN)C1 | 2,234,541,181 | BQWUFFBYCQWIRM-FOGDFJRCSA-N | 294.317 | 1.399 | 0 | 10 | CDAE | null | CC[C@H](CC(F)(F)F)C(=O)N1C[C@@H]2COC[C@]2(CN)C1 | true | CCC(CC(C)(C)C)C(C)C1CC2CCCC2(CC)C1 | C1NCC2COCC12 | 294.317 | 66.8294 | 1.3987 | 3 | 1 |
CC[C@@H]1[C@H]2CNC[C@H]2CN1C(=O)c1oc(C)nc1C | 251,742,404 | TZDGHZFXPCIHJC-SDDRHHMPSA-N | 263.341 | 1.361 | 0 | 10 | CDAE | null | CC[C@@H]1[C@H]2CNC[C@H]2CN1C(=O)c1oc(C)nc1C | true | CCC1C2CCCC2CC1C(C)C1CC(C)CC1C | O=C(c1cnco1)N1CC2CNCC2C1 | 263.341 | 70.9422 | 1.36144 | 4 | 1 |
C[C@@H]1[C@@H](CN[C@H]2CCN([C@H]3CCCOC3)C2)C1(F)F | 2,330,361,771 | OKVGZPKSPZXKOL-MROQNXINSA-N | 274.355 | 1.731 | 0 | 10 | CDAE | null | C[C@@H]1[C@@H](CN[C@H]2CCN([C@H]3CCCOC3)C2)C1(F)F | true | CC1C(CCC2CCC(C3CCCCC3)C2)C1(C)C | C1COCC(N2CCC(NCC3CC3)C2)C1 | 274.355 | 69.4227 | 1.7305 | 3 | 1 |
C[C@@H]1CC[C@H](NCCCN2CCC[C@H](C(N)=O)C2)CS1 | 655,716,999 | RUTLQBBKTAELDZ-RDBSUJKOSA-N | 299.484 | 1.448 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](NCCCN2CCC[C@H](C(N)=O)C2)CS1 | true | CC1CCC(CCCCC2CCCC(C(C)C)C2)CC1 | C1CCN(CCCNC2CCCSC2)CC1 | 299.484 | 85.9201 | 1.4475 | 4 | 2 |
C[C@H](CNC1CC1)Cc1cn(CC23CC(CO2)C3)nn1 | 2,196,813,948 | AHMSRJGSWZKJAA-BZUNDVKYSA-N | 276.384 | 1.388 | 0 | 10 | CDAE | null | C[C@H](CNC1CC1)Cc1cn(CC23CC(CO2)C3)nn1 | true | CC(CCC1CC1)CC1CCC(CC23CCC(C2)C3)C1 | c1c(CCCNC2CC2)nnn1CC12CC(CO1)C2 | 276.384 | 75.3217 | 1.3877 | 5 | 1 |
CCC1(N(C)C)CCN(C(=O)[C@H](F)[C@H]2C[C@@H](N)C2)CC1 | 2,199,087,726 | NBRZQEWUIBLRNF-FRRDWIJNSA-N | 285.407 | 1.395 | 0 | 10 | CDAE | null | CCC1(N(C)C)CCN(C(=O)[C@H](F)[C@H]2C[C@@H](N)C2)CC1 | true | CCC1(C(C)C)CCC(C(C)C(C)C2CC(C)C2)CC1 | O=C(CC1CCC1)N1CCCCC1 | 285.407 | 78.1184 | 1.3946 | 3 | 1 |
CO[C@@H]1C[C@@H]2C[C@H](NCc3nc(C)ccc3O)[C@H]2C1 | 2,133,986,420 | YCYWPKCOVLEPPF-NDBYEHHHSA-N | 262.353 | 1.999 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@H](NCc3nc(C)ccc3O)[C@H]2C1 | true | CCC1CC2CC(CCC3CC(C)CCC3C)C2C1 | c1ccc(CNC2CC3CCCC32)nc1 | 262.353 | 72.8945 | 1.99872 | 4 | 2 |
NC[C@H](CC(=O)N1C[C@H]2CC=CC[C@H]2C1)C(F)(F)F | 2,123,403,591 | XBUVXYRFBUOLBV-AXFHLTTASA-N | 276.302 | 1.938 | 0 | 10 | CDAE | null | NC[C@H](CC(=O)N1C[C@H]2CC=CC[C@H]2C1)C(F)(F)F | true | CCC(CC(C)C1CC2CCCCC2C1)C(C)(C)C | C1=CCC2CNCC2C1 | 276.302 | 65.1504 | 1.9383 | 2 | 1 |
CCN[C@](CSc1ncns1)(C(=O)OC)C(C)C | 2,086,567,002 | ZQQVIMHFSPFJSX-NSHDSACASA-N | 289.426 | 1.808 | 0 | 10 | CDAE | null | CCN[C@](CSc1ncns1)(C(=O)OC)C(C)C | true | CCCC(CCC1CCCC1)(C(C)C)C(C)CC | c1ncsn1 | 289.426 | 73.8947 | 1.8075 | 7 | 1 |
NC[C@@H]1CN(C[C@H]2C[C@H]2CF)CCN1Cc1ccccc1 | 1,888,806,241 | XCGRWAMVZCUSSL-GVDBMIGSSA-N | 291.414 | 1.737 | 0 | 10 | CDAE | null | NC[C@@H]1CN(C[C@H]2C[C@H]2CF)CCN1Cc1ccccc1 | true | CCC1CC(CC2CC2CC)CCC1CC1CCCCC1 | c1ccc(CN2CCN(CC3CC3)CC2)cc1 | 291.414 | 83.7064 | 1.7371 | 3 | 1 |
COCc1ccc([C@@H](OCC(=O)O)c2cnco2)nc1 | 2,291,465,383 | MOEPIRXOBFKGES-CYBMUJFWSA-N | 278.264 | 1.407 | 0 | 10 | CDAE | null | COCc1ccc([C@@H](OCC(=O)O)c2cnco2)nc1 | true | CCCC1CCC(C(CCC(C)C)C2CCCC2)CC1 | c1ccc(Cc2cnco2)nc1 | 278.264 | 66.8838 | 1.4066 | 6 | 1 |
COC[C@@](O)(CO)CN[C@@H](C)c1cc2ccccc2o1 | 2,158,620,225 | FSTXMCBNGSQMCE-NHYWBVRUSA-N | 279.336 | 1.453 | 0 | 10 | CDAE | null | COC[C@@](O)(CO)CN[C@@H](C)c1cc2ccccc2o1 | true | CCCC(C)(CC)CCC(C)C1CC2CCCCC2C1 | c1ccc2occc2c1 | 279.336 | 76.5433 | 1.4532 | 5 | 3 |
CCn1cc([C@@](C)(O)[C@H]2NCc3ccccc32)cn1 | 1,919,930,211 | OWKKGCCMWRFKEG-LSDHHAIUSA-N | 257.337 | 1.955 | 0 | 10 | CDAE | null | CCn1cc([C@@](C)(O)[C@H]2NCc3ccccc32)cn1 | true | CCC1CCC(C(C)(C)C2CCC3CCCCC32)C1 | c1ccc2c(c1)CNC2Cc1cn[nH]c1 | 257.337 | 73.4945 | 1.955 | 4 | 2 |
O=C(N[C@@]1(C(=O)O)CCC[C@@H]2C[C@@H]21)[C@H](F)C1CCC1 | 2,333,751,433 | RSWBJCFSKKKFCK-DEKYYXRVSA-N | 269.316 | 1.884 | 0 | 10 | CDAE | null | O=C(N[C@@]1(C(=O)O)CCC[C@@H]2C[C@@H]21)[C@H](F)C1CCC1 | true | CC(CC1(C(C)C)CCCC2CC21)C(C)C1CCC1 | O=C(CC1CCC1)NC1CCCC2CC21 | 269.316 | 66.1945 | 1.8842 | 2 | 2 |
Cc1nscc1[C@@](C)(O)[C@@H](N)c1cnn(C2COC2)c1 | 2,296,442,373 | GGYLOFYTLKYQPN-QWHCGFSZSA-N | 294.38 | 1.127 | 0 | 10 | CDAE | null | Cc1nscc1[C@@](C)(O)[C@@H](N)c1cnn(C2COC2)c1 | true | CC1CCCC1C(C)(C)C(C)C1CCC(C2CCC2)C1 | c1nscc1CCc1cnn(C2COC2)c1 | 294.38 | 75.4332 | 1.12682 | 7 | 2 |
NC1CCN([C@H]2CCN(CC3(C(F)(F)F)CC3)C2)CC1 | 2,179,337,177 | VKXTZQRQXFYOKI-LBPRGKRZSA-N | 291.361 | 1.826 | 0 | 10 | CDAE | null | NC1CCN([C@H]2CCN(CC3(C(F)(F)F)CC3)C2)CC1 | true | CC1CCC(C2CCC(CC3(C(C)(C)C)CC3)C2)CC1 | C1CCN(C2CCN(CC3CC3)C2)CC1 | 291.361 | 71.3494 | 1.8263 | 3 | 1 |
COC(=O)[C@](CN1CC2CC(C2)C1)(NC1CC1)C1CC1 | 2,163,718,503 | MSVMXLZFZOIHJB-ZEPSKSRBSA-N | 278.396 | 1.402 | 0 | 10 | CDAE | null | COC(=O)[C@](CN1CC2CC(C2)C1)(NC1CC1)C1CC1 | true | CCC(C)C(CC1CC1)(CC1CC2CC(C2)C1)C1CC1 | C1C2CC1CN(CC(NC1CC1)C1CC1)C2 | 278.396 | 76.2827 | 1.402 | 4 | 1 |
CCS(=O)(CC)=N[C@]1(C(=O)O)CCOCC[C@@H]1C | 2,322,576,643 | OWKDYMBYWZSJBY-CMPLNLGQSA-N | 277.386 | 1.764 | 0 | 10 | CDAE | null | CCS(=O)(CC)=N[C@]1(C(=O)O)CCOCC[C@@H]1C | true | CCC(C)(CC)CC1(C(C)C)CCCCCC1C | C1CCCOCC1 | 277.386 | 71.2362 | 1.7641 | 4 | 1 |
C[C@H]1C[C@@H](NC(=O)[C@](C)(N)C(F)F)C[C@@H](C)O1 | 1,947,356,389 | RDKAZGLLNULIKC-OFHVYEONSA-N | 250.289 | 1.041 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](NC(=O)[C@](C)(N)C(F)F)C[C@H](C)O1 | false | CC1CC(C)CC(CC(C)C(C)(C)C(C)C)C1 | C1CCOCC1 | 250.289 | 59.7701 | 1.0411 | 3 | 2 |
CCC[C@H]1COC[C@]1(OCC(=O)O)c1cn(CC)nn1 | 2,290,641,088 | MZRRDGHRIHTJSN-GXFFZTMASA-N | 283.328 | 1.041 | 0 | 10 | CDAE | null | CCC[C@H]1COC[C@]1(OCC(=O)O)c1cn(CC)nn1 | true | CCCC1CCCC1(CCC(C)C)C1CCC(CC)C1 | c1[nH]nnc1C1CCOC1 | 283.328 | 70.1788 | 1.041 | 6 | 1 |
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