smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NS(=O)(=O)C1=CCCCC2CNC12 | NS(=O)(=O)C1=CCCCC2CNC12 | true | CC(C)(C)C1CCCCC2CCC21 | C1=CC2NCC2CCC1 | 202.279 | 50.3219 | -0.0693 | 3 | 2 | 27 | 72.19 |
NC1CC2(O)C1OCC1=CSC=C21 | NC1CC2(O)c3cscc3COC12 | false | CC1CC2(C)C1CCC1CCCC12 | c1scc2c1COC1CCC21 | 197.259 | 49.3852 | 0.5655 | 4 | 2 | 24 | 55.48 |
OC1=CSC(S1)=NOC1(CC1)C#C | C#CC1(ON=c2scc(O)s2)CC1 | false | CCC1(CCC2CCC(C)C2)CC1 | c1csc(=NOC2CC2)s1 | 213.283 | 51.3068 | 1.5133 | 5 | 1 | 20 | 41.82 |
CC(NC(N)=S)C12OCC1OC=C2 | CC(NC(N)=S)C12C=COC1CO2 | false | CC(C)CC(C)C12CCCC1CC2 | C1=CC2OCC2O1 | 200.263 | 52.0791 | -0.1104 | 3 | 2 | 25 | 56.51 |
OCCC=CC1=C(C=NS1)[N+]([O-])=O | O=[N+]([O-])c1cnsc1C=CCCO | false | CCCCCC1CCCC1C(C)C | c1cnsc1 | 200.219 | 49.5052 | 1.4469 | 5 | 1 | 21 | 76.26 |
CC1=CC2=NS(=O)(=O)C=C2CC1=O | CC1=CC2=NS(=O)(=O)C=C2CC1=O | true | CC1CC2CC(C)(C)CC2CC1C | O=C1C=CC2=NS(=O)(=O)C=C2C1 | 197.215 | 47.8188 | 0.5738 | 3 | 0 | 20 | 63.57 |
CC(=O)C=CCC1COCS1(=O)=O | CC(=O)C=CCC1COCS1(=O)=O | true | CC(C)CCCC1CCCC1(C)C | O=S1(=O)CCOC1 | 204.247 | 47.9648 | 0.2928 | 4 | 0 | 25 | 60.44 |
CC=CN1N=C(C)C=NOS1(=O)=O | CC=CN1N=C(C)C=NOS1(=O)=O | true | CCCC1CC(C)CCCC1(C)C | O=S1(=O)NN=CC=NO1 | 203.223 | 48.2588 | 0.4587 | 5 | 0 | 22 | 71.33 |
CC1(C2CN=CN12)C1=CC(Cl)=CO1 | CC1(c2cc(Cl)co2)C2CN=CN21 | false | CC1CCC(C2(C)C3CCCC32)C1 | C1=NCC2C(c3ccco3)N12 | 196.637 | 50.056 | 1.8743 | 3 | 0 | 22 | 28.51 |
COC(=O)C(C)=CC1=CC=C(O)S1 | COC(=O)C(C)=Cc1ccc(O)s1 | false | CCC(C)C(C)CC1CCC(C)C1 | c1ccsc1 | 198.243 | 51.6508 | 2.03 | 4 | 1 | 23 | 46.53 |
CCC1C(C)C2NC2(C#N)S1(=O)=O | CCC1C(C)C2NC2(C#N)S1(=O)=O | true | CCC1C(C)C2CC2(CC)C1(C)C | O=S1(=O)CCC2NC21 | 200.263 | 47.4305 | 0.02118 | 4 | 1 | 25 | 79.87 |
NS(=O)(=O)C=C1CC(=O)C(N1)C=O | NS(=O)(=O)C=C1CC(=O)C(C=O)N1 | false | CCC1CC(CC(C)(C)C)CC1C | C=C1CC(=O)CN1 | 204.207 | 43.8019 | -1.7538 | 5 | 2 | 21 | 106.33 |
CNC12CC1NC(=S)N(CC2)C=C | C=CN1CCC2(NC)CC2NC1=S | false | CCC1CCC2(CC)CC2CC1C | S=C1NCCC2CC2N1 | 197.307 | 57.4494 | 0.4406 | 2 | 2 | 28 | 27.3 |
N=C1NCC2(C#C)C1OCS2(=O)=O | C#CC12CNC(=N)C1OCS2(=O)=O | false | CCC12CCC(C)C1CCC2(C)C | N=C1NCC2C1OCS2(=O)=O | 200.219 | 45.9532 | -1.29003 | 4 | 2 | 21 | 79.25 |
CCOC(C)(C(C)N)C1=CN=NS1 | CCOC(C)(c1cnns1)C(C)N | false | CCCC(C)(C(C)C)C1CCCC1 | c1csnn1 | 201.295 | 52.5364 | 1.137 | 5 | 1 | 28 | 61.03 |
CN(CC#C)C=CS(=O)(=O)C(O)=O | C#CCN(C)C=CS(=O)(=O)C(=O)O | false | CCCC(C)CCC(C)(C)C(C)C | 203.219 | 47.5476 | 0.1154 | 4 | 1 | 22 | 74.68 | |
CC12OC1C1NC1S(=O)(=O)C2(C)C | CC12OC1C1NC1S(=O)(=O)C2(C)C | true | CC1(C)C2CC2C2CC2(C)C1(C)C | O=S1(=O)CC2OC2C2NC21 | 203.263 | 46.9885 | -0.3512 | 4 | 1 | 26 | 68.61 |
OC1C=CCC2=CC(NC1=O)=NS2 | O=C1Nc2cc(sn2)CC=CC1O | false | CC1CCCC2CCC(C2)CC1C | O=C1CC=CCc2cc(ns2)N1 | 196.231 | 49.5945 | 0.5548 | 4 | 2 | 21 | 62.22 |
CCC1C(N)C(NS1(=O)=O)C(C)N | CCC1C(N)C(C(C)N)NS1(=O)=O | false | CCC1C(C)C(C(C)C)CC1(C)C | O=S1(=O)CCCN1 | 207.299 | 51.5473 | -1.2589 | 4 | 3 | 30 | 98.21 |
CCC(NC(=S)NN=C)C(O)C#C | C#CC(O)C(CC)NC(=S)NN=C | false | CCCC(C)CC(CC)C(C)CC | 199.279 | 57.3372 | -0.1612 | 3 | 3 | 26 | 56.65 | |
CC1NCCOS(=O)(=O)NOC1C | CC1NCCOS(=O)(=O)NOC1C | true | CC1CCCCC(C)(C)CCC1C | O=S1(=O)NOCCNCCO1 | 210.255 | 46.0192 | -0.8508 | 5 | 2 | 27 | 76.66 |
CC=C(C)N1CC(N)C(C)S1(=O)=O | CC=C(C)N1CC(N)C(C)S1(=O)=O | true | CCC(C)C1CC(C)C(C)C1(C)C | O=S1(=O)CCCN1 | 204.295 | 52.4942 | 0.2713 | 3 | 1 | 29 | 63.4 |
CCCC(=O)OC1=CN(C)C(=N)S1 | CCCC(=O)Oc1cn(C)c(=N)s1 | false | CCCC(C)CC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 200.263 | 49.6877 | 1.27157 | 5 | 1 | 25 | 55.08 |
N=C1NS(=O)(=O)C23CC4CC4C12N3 | N=C1NS(=O)(=O)C23CC4CC4C12N3 | true | CC1CC(C)(C)C23CC4CC4C12C3 | N=C1NS(=O)(=O)C23CC4CC4C12N3 | 199.235 | 44.5939 | -1.02523 | 4 | 3 | 22 | 91.96 |
CC(C=CC(N)C#C)C1=NSN=N1 | C#CC(N)C=CC(C)c1nnsn1 | false | CCC(C)CCC(C)C1CCCC1 | c1nnsn1 | 194.263 | 52.0674 | 0.5533 | 5 | 1 | 23 | 64.69 |
ON=CC#CS(=O)(=O)N(C=C)C=C | C=CN(C=C)S(=O)(=O)C#CC=NO | false | CCCCCC(C)(C)C(CC)CC | 200.219 | 49.2073 | 0.3261 | 4 | 1 | 21 | 69.97 | |
CC1C=C(C#C)N(C=N)C(=S)N1C | C#CC1=CC(C)N(C)C(=S)N1C=N | false | CCC1CC(C)C(C)C(C)C1CC | S=C1NC=CCN1 | 193.275 | 57.3617 | 1.03137 | 2 | 1 | 24 | 30.33 |
CCC(N)C(N)C(NC)S(O)(=O)=O | CCC(N)C(N)C(NC)S(=O)(=O)O | false | CCC(C)C(C)C(CC)C(C)(C)C | 211.287 | 50.6381 | -1.5157 | 5 | 4 | 30 | 118.44 | |
CC(=O)S(=O)(=O)C(O)C1NC1(C)C | CC(=O)S(=O)(=O)C(O)C1NC1(C)C | true | CC(C)C(C)(C)C(C)C1CC1(C)C | C1CN1 | 207.251 | 46.6103 | -0.9835 | 5 | 2 | 26 | 93.38 |
S=C1NCC(C#N)C2=NC=CN2N1 | N#CC1CNC(=S)Nn2ccnc21 | false | CCC1CCC(C)CC2CCCC12 | S=C1NCCc2nccn2N1 | 193.235 | 50.5424 | -0.07812 | 4 | 2 | 20 | 65.67 |
OCCCC1C=COCCS1(=O)=O | O=S1(=O)CCOC=CC1CCCO | false | CCCCC1CCCCCC1(C)C | O=S1(=O)CC=COCC1 | 206.263 | 48.9866 | 0.0862 | 4 | 1 | 27 | 63.6 |
ClC1=CC=CC=C1C1=CN=CNN1 | Clc1ccccc1C1=CN=CNN1 | false | CC1CCCCC1C1CCCCC1 | C1=NC=C(c2ccccc2)NN1 | 193.637 | 54.1924 | 1.7745 | 3 | 2 | 21 | 36.42 |
CC1=CC2CCN(C(N)=S)C2=NC1 | CC1=CC2CCN(C(N)=S)C2=NC1 | true | CC1CCC2C(CCC2C(C)C)C1 | C1=CC2CCNC2=NC1 | 195.291 | 57.6574 | 0.9103 | 2 | 1 | 26 | 41.62 |
CC1CCC=CC2=CS(=O)(=O)C=C12 | CC1CCC=CC2=CS(=O)(=O)C=C21 | false | CC1CCCCC2CC(C)(C)CC12 | O=S1(=O)C=C2C=CCCCC2=C1 | 196.271 | 52.6238 | 2.1687 | 2 | 0 | 25 | 34.14 |
CNN=C1SN(CC(C)C=C)C=N1 | C=CC(C)Cn1cnc(=NNC)s1 | false | CCCC1CCC(CC(C)CC)C1 | N=c1nc[nH]s1 | 198.295 | 54.0877 | 0.8018 | 5 | 1 | 27 | 42.21 |
C=CC1OC=C(C=C1)C1=CSC=C1 | C=CC1C=CC(c2ccsc2)=CO1 | false | CCC1CCC(C2CCCC2)CC1 | C1=CC(c2ccsc2)=COC1 | 190.267 | 56.506 | 3.23 | 2 | 0 | 23 | 9.23 |
CN(C=O)C1CC1N=C1NSC=N1 | CN(C=O)C1CC1N=c1ncs[nH]1 | false | CCC(C)C1CC1CC1CCCC1 | c1nc(=NC2CC2)[nH]s1 | 198.251 | 48.0477 | -0.399 | 4 | 1 | 23 | 61.35 |
CC1=C2C(NC(=N)C2=C(N)S1)=CO | Cc1sc(N)c2c1C(=CO)NC2=N | false | CCC1CC(C)C2C(C)CC(C)C12 | C=C1NC(=N)c2cscc21 | 195.247 | 54.0386 | 1.42369 | 4 | 4 | 22 | 82.13 |
CCC1NCC11CN(C)C(=S)N1O | CCC1NCC12CN(C)C(=S)N2O | false | CCC1CCC12CC(C)C(C)C2C | S=C1NCC2(CNC2)N1 | 201.295 | 53.6662 | 0.0285 | 3 | 2 | 28 | 38.74 |
CC1(O)C(NS1(=O)=O)C1CCCO1 | CC1(O)C(C2CCCO2)NS1(=O)=O | false | CC1(C)CC(C2CCCC2)C1(C)C | O=S1(=O)CC(C2CCCO2)N1 | 207.251 | 45.4413 | -0.8245 | 4 | 2 | 26 | 75.63 |
CCNC(=S)N1CC(=N)NCCO1 | CCNC(=S)N1CC(=N)NCCO1 | true | CCCC(C)C1CCCCC(C)C1 | N=C1CNOCCN1 | 202.283 | 54.6621 | -0.30513 | 3 | 3 | 27 | 60.38 |
CN=C1ON=C2SC(C=CO)=CN12 | CN=c1onc2sc(C=CO)cn12 | false | CCCC1CC2CCC(CC)C2C1 | N=c1onc2sccn12 | 197.219 | 48.4848 | 1.048 | 6 | 1 | 20 | 63.03 |
O=C1CNCC=C(C1)C1=CSN=N1 | O=C1CNCC=C(c2csnn2)C1 | false | CC1CCCCC(C2CCCC2)C1 | O=C1CNCC=C(c2csnn2)C1 | 195.247 | 50.3797 | 0.4839 | 5 | 1 | 22 | 54.88 |
CC1OC=C(O1)C(N)C1=CSC=N1 | CC1OC=C(C(N)c2cscn2)O1 | false | CC1CCC(C(C)C2CCCC2)C1 | C1=C(Cc2cscn2)OCO1 | 198.247 | 48.7574 | 1.3771 | 5 | 1 | 23 | 57.37 |
CC1CS(=O)(=O)OC2(C)CC1C2N | CC1CS(=O)(=O)OC2(C)CC1C2N | true | CC1CC(C)(C)CC2(C)CC1C2C | O=S1(=O)CCC2CC(C2)O1 | 205.279 | 48.5232 | 0.0884 | 4 | 1 | 28 | 69.39 |
CN(C1=C(C)SN=C1)C(C)(C)CO | Cc1sncc1N(C)C(C)(C)CO | false | CCC(C)(C)C(C)C1CCCC1C | c1cnsc1 | 200.307 | 56.4188 | 1.65862 | 4 | 1 | 29 | 36.36 |
CCC1(C2CC(C2)C1O)S(O)(=O)=O | CCC1(S(=O)(=O)O)C2CC(C2)C1O | false | CCC1(C(C)(C)C)C2CC(C2)C1C | C1CC2CC1C2 | 206.263 | 46.7914 | 0.4237 | 3 | 2 | 27 | 74.6 |
CC1CC(C)C(C)(C=C1)S(C)(=O)=O | CC1C=CC(C)(S(C)(=O)=O)C(C)C1 | false | CC1CCC(C)(C(C)(C)C)C(C)C1 | C1=CCCCC1 | 202.319 | 55.3338 | 2.0218 | 2 | 0 | 31 | 34.14 |
OCCN1C=C2C=CSC2=C1C#N | N#Cc1c2sccc2cn1CCO | false | CCCC1CC2CCCC2C1CC | c1cc2c[nH]cc2s1 | 192.243 | 51.6158 | 1.56678 | 4 | 1 | 21 | 48.95 |
NNS(=O)(=O)C1CC(O)C=CC=C1 | NNS(=O)(=O)C1C=CC=CC(O)C1 | false | CCC(C)(C)C1CCCCC(C)C1 | C1=CCCCC=C1 | 204.251 | 48.9347 | -0.9749 | 4 | 3 | 25 | 92.42 |
OC1=CC(Cl)=C2N1OC1=C2CC=C1 | Oc1cc(Cl)c2c3c(on12)C=CC3 | false | CC1CC(C)C2C1CC1CCCC12 | C1=Cc2on3cccc3c2C1 | 195.605 | 49.0758 | 2.4606 | 3 | 1 | 19 | 37.78 |
CC1(CC1O)C(=C)C=NNC(N)=S | C=C(C=NNC(N)=S)C1(C)CC1O | false | CC(C)CCCC(C)C1(C)CC1C | C1CC1 | 199.279 | 56.2839 | 0.1325 | 3 | 3 | 26 | 70.64 |
CC(=C)N1C(=O)SC2=C1ONC2=O | C=C(C)n1c(=O)sc2c(=O)[nH]oc21 | false | CC(C)C1C(C)CC2C(C)CCC21 | O=c1[nH]c2o[nH]c(=O)c2s1 | 198.203 | 49.9757 | 0.8349 | 5 | 1 | 19 | 68 |
NC(=N)C1(O)CCC2=C1SC(O)=C2 | N=C(N)C1(O)CCc2cc(O)sc21 | false | CC1CC2CCC(C)(C(C)C)C2C1 | c1cc2c(s1)CCC2 | 198.247 | 50.1157 | 0.52347 | 4 | 4 | 23 | 90.33 |
CN(CCN(O)S(=O)(=O)C=C)N=C | C=CS(=O)(=O)N(O)CCN(C)N=C | false | CCC(C)CCC(C)C(C)(C)CC | 207.255 | 49.7883 | -0.3017 | 5 | 1 | 26 | 73.21 | |
ON1C2CNCC3(CN3)C2S1(=O)=O | O=S1(=O)C2C(CNCC23CN3)N1O | false | CC1C2CCCC3(CC3)C2C1(C)C | O=S1(=O)NC2CNCC3(CN3)C21 | 205.239 | 43.7247 | -2.2966 | 5 | 3 | 24 | 91.58 |
C=CC1=CSN2C3CC(C3)ON=C12 | C=CC1=CSN2C1=NOC1CC2C1 | false | CCC1CCC2C3CC(CCC12)C3 | C1=CC2=NOC3CC(C3)N2S1 | 194.259 | 53.04 | 1.8948 | 4 | 0 | 23 | 24.83 |
N=CN1CC2CC3CC3S(=O)(=O)C12 | N=CN1CC2CC3CC3S(=O)(=O)C21 | false | CCC1CC2CC3CC3C(C)(C)C12 | O=S1(=O)C2CC2CC2CNC21 | 200.263 | 48.1995 | 0.05837 | 3 | 1 | 25 | 61.23 |
CC1=NOC2CS(=O)(=O)CC12C#N | CC1=NOC2CS(=O)(=O)CC12C#N | true | CCC12CC(C)(C)CC1CCC2C | O=S1(=O)CC2C=NOC2C1 | 200.219 | 44.6818 | -0.30052 | 5 | 0 | 21 | 79.52 |
CC1=CC2OC2C1C1CS(=O)(=O)N1 | CC1=CC2OC2C1C1CS(=O)(=O)N1 | true | CC1CC2CC2C1C1CC(C)(C)C1 | O=S1(=O)CC(C2C=CC3OC32)N1 | 201.247 | 46.6185 | -0.3685 | 3 | 1 | 24 | 58.7 |
CC1OC(=CC1C)S(=O)(=O)C(O)=O | CC1C=C(S(=O)(=O)C(=O)O)OC1C | false | CC1CC(C(C)(C)C(C)C)CC1C | C1=COCC1 | 206.219 | 44.7386 | 0.9754 | 4 | 1 | 23 | 80.67 |
CCC1ONC2=NSC(N)=C2C1N | CCC1ONc2nsc(N)c2C1N | false | CCC1CCC2CCC(C)C2C1C | c1snc2c1CCON2 | 200.267 | 52.2415 | 0.8608 | 6 | 3 | 25 | 86.19 |
CC1C=NNC1C1=C(Cl)C=CN1O | CC1C=NNC1c1c(Cl)ccn1O | false | CC1CCCC1C1C(C)CCC1C | C1=NNC(c2ccc[nH]2)C1 | 199.641 | 50.1592 | 1.645 | 4 | 2 | 23 | 49.55 |
CCC(OC(C)C)(C=C)S(O)(=O)=O | C=CC(CC)(OC(C)C)S(=O)(=O)O | false | CCC(CC)(CC(C)C)C(C)(C)C | 208.279 | 50.9886 | 1.5915 | 3 | 1 | 29 | 63.6 | |
CCN1C(C)COC(=C)N(N)C1=S | C=C1OCC(C)N(CC)C(=S)N1N | false | CCC1C(C)CCC(C)C(C)C1C | C=C1NC(=S)NCCO1 | 201.295 | 55.5584 | 0.6588 | 3 | 1 | 28 | 41.73 |
CCC1=CC(Cl)=C(S1)C(C)OC=O | CCc1cc(Cl)c(C(C)OC=O)s1 | false | CCCC(C)C1CC(CC)CC1C | c1ccsc1 | 218.705 | 54.271 | 3.1979 | 3 | 0 | 24 | 26.3 |
CC1=CC(ON2OC(=O)N=C2)=CS1 | Cc1cc(On2cnc(=O)o2)cs1 | false | CC1CCC(CC2CCC(C)C2)C1 | O=c1ncn(Oc2ccsc2)o1 | 198.203 | 45.845 | 1.04832 | 6 | 0 | 19 | 57.26 |
NC(CCC(C=C)C#C)S(O)(=O)=O | C#CC(C=C)CCC(N)S(=O)(=O)O | false | CCC(CC)CCC(C)C(C)(C)C | 203.263 | 51.278 | 0.3746 | 3 | 2 | 26 | 80.39 | |
NC(CC=C)C1CCNS(=O)(=O)C1 | C=CCC(N)C1CCNS(=O)(=O)C1 | false | CCCC(C)C1CCCC(C)(C)C1 | O=S1(=O)CCCCN1 | 204.295 | 52.6859 | -0.1709 | 3 | 2 | 29 | 72.19 |
C=CC1CS(=O)(=O)ON=CCC=C1 | C=CC1C=CCC=NOS(=O)(=O)C1 | false | CCC1CCCCCCC(C)(C)C1 | O=S1(=O)CCC=CCC=NO1 | 201.247 | 50.8078 | 1.0807 | 4 | 0 | 24 | 55.73 |
CC1CS(=O)(=O)N1C1=CN(C)C=N1 | CC1CS(=O)(=O)N1c1cn(C)cn1 | false | CC1CCC(C2C(C)CC2(C)C)C1 | O=S1(=O)CCN1c1c[nH]cn1 | 201.251 | 48.9358 | -0.0416 | 4 | 0 | 24 | 55.2 |
ON1C(O)=CSC1=NCC(=C)C#N | C=C(C#N)CN=c1scc(O)n1O | false | CCC(C)CCC1CCC(C)C1C | N=c1[nH]ccs1 | 197.219 | 46.3413 | 0.47298 | 6 | 2 | 20 | 81.54 |
O=CC1OC2C3C(CC=C13)S2(=O)=O | O=CC1OC2C3C1=CCC3S2(=O)=O | false | CCC1CC2C3C1CCC3C2(C)C | O=S1(=O)C2CC=C3COC1C32 | 200.215 | 43.6228 | -0.3465 | 4 | 0 | 21 | 60.44 |
CC1=NSN=C1COC1CON=C1 | Cc1nsnc1COC1C=NOC1 | false | CC1CCCC1CCC1CCCC1 | C1=NOCC1OCc1cnsn1 | 199.235 | 47.667 | 0.74772 | 6 | 0 | 22 | 56.6 |
NN1C=CC2(CCC=C2)CNC1=S | NN1C=CC2(C=CCC2)CNC1=S | false | CC1CCC2(CCCC2)CCC1C | S=C1NC=CC2(C=CCC2)CN1 | 195.291 | 56.5741 | 0.9003 | 2 | 2 | 26 | 41.29 |
CC12CC(O)(CC1O2)C1=NN=CS1 | CC12CC(O)(c3nncs3)CC1O2 | false | CC1(C2CCCC2)CC2CC2(C)C1 | c1nnc(C2CC3OC3C2)s1 | 198.247 | 46.3178 | 0.677 | 5 | 1 | 23 | 58.54 |
NCC1OC(=CN=C1N)S(O)(=O)=O | NCC1OC(S(=O)(=O)O)=CN=C1N | false | CCC1CC(C(C)(C)C)CCC1C | C1=COCC=N1 | 207.211 | 45.1814 | -1.6122 | 6 | 3 | 22 | 128 |
ON=C1C2CC(C2)CONS1(=O)=O | O=S1(=O)NOCC2CC(C2)C1=NO | false | CCC1C2CC(CCCC1(C)C)C2 | N=C1C2CC(CONS1(=O)=O)C2 | 206.223 | 43.443 | -0.3351 | 5 | 2 | 23 | 87.99 |
CNN1CC(C)C=CN=CNC1=S | CNN1CC(C)C=CN=CNC1=S | true | CCC1CC(C)CCCCCC1C | S=C1NC=NC=CCCN1 | 198.295 | 58.2954 | 0.489 | 3 | 2 | 27 | 39.66 |
CC(=O)N1C2=CSN=C2NCC1=C | C=C1CNc2nscc2N1C(C)=O | false | CC(C)C1C(C)CCC2CCCC21 | C=C1CNc2nscc2N1 | 195.247 | 52.9037 | 1.4352 | 4 | 1 | 22 | 45.23 |
CN(C)N1CCC(=C)N(C=O)C1=S | C=C1CCN(N(C)C)C(=S)N1C=O | false | CCC1C(C)CCC(C(C)C)C1C | C=C1CCNC(=S)N1 | 199.279 | 54.651 | 0.4257 | 3 | 0 | 26 | 26.79 |
CCC(CO)=C(CO)C1=NC=NS1 | CCC(CO)=C(CO)c1ncns1 | false | CCC(CC)C(CC)C1CCCC1 | c1ncsn1 | 200.263 | 51.2916 | 0.6863 | 5 | 2 | 25 | 66.24 |
OCC(=O)C#CC1CS(=O)(=O)NN1 | O=C(C#CC1CS(=O)(=O)NN1)CO | false | CCC(C)CCC1CCC(C)(C)C1 | O=S1(=O)CCNN1 | 204.207 | 43.715 | -2.6426 | 5 | 3 | 21 | 95.5 |
CCS(=O)(=O)C1C2C3OC3C(=N)N12 | CCS(=O)(=O)C1C2C3OC3C(=N)N21 | false | CCC(C)(C)C1C2C(C)C3CC3C21 | N=C1C2OC2C2CN12 | 202.235 | 45.2635 | -0.81033 | 4 | 1 | 23 | 73.53 |
COC1=C2NC(=N)C3CC3C2=CS1 | COc1scc2c1NC(=N)C1CC21 | false | CCC1CCC2C1CC(C)C1CC12 | N=C1Nc2cscc2C2CC12 | 194.259 | 53.0684 | 2.26297 | 3 | 2 | 23 | 45.11 |
CCOC1=C(Cl)C=C(S1)C1CN1C | CCOc1sc(C2CN2C)cc1Cl | false | CCCC1CC(C2CC2C)CC1C | c1csc(C2CN2)c1 | 217.721 | 55.869 | 2.7867 | 3 | 0 | 25 | 12.24 |
CCNC(=O)C1=NSC(=C1)C(C)O | CCNC(=O)c1cc(C(C)O)sn1 | false | CCCC(C)C1CCC(C(C)C)C1 | c1cnsc1 | 200.263 | 50.755 | 0.9461 | 4 | 2 | 25 | 62.22 |
CCN1N=CNC(C=C)=CS1(=O)=O | C=CC1=CS(=O)(=O)N(CC)N=CN1 | false | CCC1CCCC(CC)C(C)(C)C1 | O=S1(=O)C=CNC=NN1 | 201.251 | 51.2075 | 0.212 | 4 | 1 | 24 | 61.77 |
NC(=S)N1OC2CCC2C(=O)C=C1 | NC(=S)N1C=CC(=O)C2CCC2O1 | false | CC(C)C1CCC(C)C2CCC2C1 | O=C1C=CNOC2CCC12 | 198.247 | 50.3684 | 0.3386 | 3 | 1 | 23 | 55.56 |
CC(=O)C1OC(=O)C2=C(C)SN=C12 | CC(=O)C1OC(=O)c2c1nsc2C | false | CC(C)C1CC(C)C2C(C)CCC12 | O=C1OCc2nscc21 | 197.215 | 45.6885 | 1.25202 | 5 | 0 | 20 | 56.26 |
OC(=O)S(=O)(=O)CCC1CC=CC1 | O=C(O)S(=O)(=O)CCC1CC=CC1 | false | CC(C)C(C)(C)CCC1CCCC1 | C1=CCCC1 | 204.247 | 48.2926 | 1.4355 | 3 | 1 | 25 | 71.44 |
C1CC(C1)C1CN(C1)C1=CN=CS1 | c1ncc(N2CC(C3CCC3)C2)s1 | false | C1CCC(C2CC(C3CCC3)C2)C1 | c1ncc(N2CC(C3CCC3)C2)s1 | 194.303 | 55.158 | 2.3794 | 3 | 0 | 27 | 16.13 |
CNC(=S)N(CC#CCCO)C=O | CNC(=S)N(C=O)CC#CCCO | false | CCCCCCC(CC)C(C)CC | 200.263 | 53.9065 | -0.6651 | 3 | 2 | 25 | 52.57 | |
CC=CC(=C)C1(N)CC2=NSC=C12 | C=C(C=CC)C1(N)Cc2nscc21 | false | CCCC(C)C1(C)CC2CCCC21 | c1snc2c1CC2 | 192.287 | 55.6374 | 1.9855 | 3 | 1 | 25 | 38.91 |
NS(=O)(=O)C12NC1C1C3COC2C13 | NS(=O)(=O)C12NC1C1C3COC2C31 | false | CC(C)(C)C12CC1C1C3CCC2C31 | C1OC2C3NC3C3C1C23 | 202.235 | 42.9719 | -1.7824 | 4 | 2 | 23 | 91.33 |
OC1=CC2=C(S1)C1C=CCN3C1C23 | Oc1cc2c(s1)C1C=CCN3C2C13 | false | CC1CC2C3CCCC4C3C4C2C1 | C1=CC2c3sccc3C3C2N3C1 | 191.255 | 51.0998 | 1.846 | 3 | 1 | 22 | 23.24 |
CN(CC(=O)C#C)N=C1NC=CS1 | C#CC(=O)CN(C)N=c1[nH]ccs1 | false | CCC(C)CC(C)CC1CCCC1 | N=c1[nH]ccs1 | 195.247 | 50.7027 | 0.026 | 4 | 1 | 22 | 48.46 |
CC(=CC1=CCCO1)C1=CSN=C1 | CC(=CC1=CCCO1)c1cnsc1 | false | CC(CC1CCCC1)C1CCCC1 | C(=Cc1cnsc1)C1=CCCO1 | 193.271 | 54.417 | 2.8506 | 3 | 0 | 24 | 22.12 |
CC#CC1CC(CO1)N(O)C(N)=S | CC#CC1CC(N(O)C(N)=S)CO1 | false | CCCC1CCC(C(C)C(C)C)C1 | C1CCOC1 | 200.263 | 52.0059 | 0.102 | 3 | 2 | 25 | 58.72 |
CCN=C(N(C)C)C1=C(O)SN=C1 | CCN=C(c1cnsc1O)N(C)C | false | CCCC(C(C)C)C1CCCC1C | c1cnsc1 | 199.279 | 54.5438 | 1.1768 | 4 | 1 | 26 | 48.72 |
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