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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C(NC2COC2)C(C)S1(=O)=O | CC1C(NC2COC2)C(C)S1(=O)=O | true | CC1C(CC2CCC2)C(C)C1(C)C | O=S1(=O)CC(NC2COC2)C1 | 205.279 | 49.3745 | -0.4512 | 4 | 1 | 28 | 55.4 |
O=C1CC2(N1)C=CCC1=NSN=C21 | O=C1CC2(C=CCc3nsnc32)N1 | false | CC1CC2(CCCC3CCCC32)C1 | O=C1CC2(C=CCc3nsnc32)N1 | 193.231 | 47.1907 | 0.3656 | 4 | 1 | 20 | 54.88 |
CC(=CC#N)C1NNC(=S)NC1=N | CC(=CC#N)C1NNC(=S)NC1=N | true | CCCC(C)C1CCC(C)CC1C | N=C1CNNC(=S)N1 | 195.251 | 52.8898 | -0.21555 | 4 | 4 | 22 | 83.73 |
C=C1OC=CC11OCC2=NSC=C12 | C=C1OC=CC12OCc1nscc12 | false | CC1CCCC12CCC1CCCC12 | C=C1OC=CC12OCc1nscc12 | 193.227 | 47.946 | 1.9262 | 4 | 0 | 20 | 31.35 |
O=C1CCC23CS(=O)(=O)NCC2N13 | O=C1CCC23CS(=O)(=O)NCC2N13 | true | CC1CCC23CC(C)(C)CCC2C13 | O=C1CCC23CS(=O)(=O)NCC2N13 | 202.235 | 44.3885 | -1.3372 | 3 | 1 | 23 | 66.25 |
CC1=CN(C=C1)C1=C(C)SC=C1Cl | Cc1ccn(-c2c(Cl)csc2C)c1 | false | CC1CCC(C2C(C)CCC2C)C1 | c1ccn(-c2ccsc2)c1 | 211.717 | 58.13 | 3.80904 | 2 | 0 | 23 | 4.93 |
CC1(C)C=NNC1CS(=O)(=O)CO | CC1(C)C=NNC1CS(=O)(=O)CO | true | CCC(C)(C)CC1CCCC1(C)C | C1=NNCC1 | 206.267 | 50.0693 | -0.6652 | 5 | 2 | 27 | 78.76 |
CC1(C)C2CS(=O)(=O)CN1CC=C2 | CC1(C)C2C=CCN1CS(=O)(=O)C2 | false | CC1(C)CC2CCCC(C1)C2(C)C | O=S1(=O)CC2C=CCN(C2)C1 | 201.291 | 52.0688 | 0.6389 | 3 | 0 | 28 | 37.38 |
CCC(COC=C)CC1=CSC=N1 | C=COCC(CC)Cc1cscn1 | false | CCCCC(CC)CC1CCCC1 | c1cscn1 | 197.303 | 55.748 | 2.8719 | 3 | 0 | 28 | 22.12 |
CC1=CON2C(=N)SC=C2C1C#N | CC1=COn2c(csc2=N)C1C#N | false | CCC1C(C)CCC2C(C)CCC12 | N=c1scc2n1OC=CC2 | 193.231 | 46.8547 | 0.98225 | 5 | 1 | 20 | 61.8 |
CC1NS(=O)(=O)N(C1CO)C(C)=N | CC(=N)N1C(CO)C(C)NS1(=O)=O | false | CCC1C(C)CC(C)(C)C1C(C)C | O=S1(=O)NCCN1 | 207.255 | 47.631 | -1.11703 | 4 | 3 | 26 | 93.49 |
OCC1COC2CS(=O)(=O)CC2N1 | O=S1(=O)CC2NC(CO)COC2C1 | false | CCC1CCC2CC(C)(C)CC2C1 | O=S1(=O)CC2NCCOC2C1 | 207.251 | 46.1913 | -1.8673 | 5 | 2 | 26 | 75.63 |
C=NOC1C2COCC2NS1(=O)=O | C=NOC1C2COCC2NS1(=O)=O | true | CCCC1C2CCCC2CC1(C)C | O=S1(=O)CC2COCC2N1 | 206.223 | 44.5745 | -1.1073 | 5 | 1 | 23 | 76.99 |
CCC(C1=CSC=N1)C1=NOC=N1 | CCC(c1cscn1)c1ncon1 | false | CCC(C1CCCC1)C1CCCC1 | c1nc(Cc2cscn2)no1 | 195.247 | 48.546 | 2.068 | 5 | 0 | 22 | 51.81 |
CC1=C(N)N(CCCN)C(N)=C1Cl | Cc1c(Cl)c(N)n(CCCN)c1N | false | CCCCC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 202.689 | 56.6752 | 0.96312 | 4 | 3 | 28 | 82.99 |
ClC1=C2N(CC3=C2C2CC2O3)N=C1 | Clc1cnn2c1C1=C(C2)OC2CC12 | false | CC1CCC2CC3CC4CC4C3C12 | c1cc2n(n1)CC1=C2C2CC2O1 | 194.621 | 47.137 | 1.6799 | 3 | 0 | 20 | 27.05 |
CC=C1C(=O)N=C2N(O)SC(O)=C12 | CC=C1C(=O)N=C2C1=C(O)SN2O | false | CCC1C(C)CC2C(C)CC(C)C12 | C=C1C(=O)N=C2NSC=C12 | 198.203 | 47.0703 | 0.994 | 5 | 2 | 19 | 73.13 |
NC(=N)C1=C(CN2CC2)SC(=O)S1 | N=C(N)c1sc(=O)sc1CN1CC1 | false | CC1CC(CC2CC2)C(C(C)C)C1 | O=c1scc(CN2CC2)s1 | 215.303 | 54.7591 | 0.26947 | 5 | 2 | 22 | 69.95 |
CC1=NN(O)C2=C1SC(C=C)=C2C | C=Cc1sc2c(C)nn(O)c2c1C | false | CCC1CC2C(C)CC(C)C2C1C | c1cc2[nH]ncc2s1 | 194.259 | 54.3595 | 2.59494 | 4 | 1 | 23 | 38.05 |
C=CC1NNC(=S)NC1C(=C)C=C | C=CC(=C)C1NC(=S)NNC1C=C | false | CCC(C)C1CC(C)CCC1CC | S=C1NCCNN1 | 195.291 | 59.1151 | 0.6341 | 2 | 3 | 26 | 36.09 |
C1NCC11CCCN=C2C=NSN12 | C1=NSN2C1=NCCCC21CNC1 | false | C1CCC2(CCC2)C2CCCC2C1 | C1=NSN2C1=NCCCC21CNC1 | 196.279 | 55.0587 | 0.4703 | 5 | 1 | 25 | 39.99 |
OC=C1C(=N)C2=C(CN2)NS1(=O)=O | N=C1C(=CO)S(=O)(=O)NC2=C1NC2 | false | CCC1C(C)C2CCC2CC1(C)C | C=C1C(=N)C2=C(CN2)NS1(=O)=O | 201.207 | 45.5227 | -0.84663 | 5 | 4 | 20 | 102.28 |
OC12C3CC1CNC(CC3)S2(=O)=O | O=S1(=O)C2CCC3CC(CN2)C31O | false | CC1(C)C2CCC3CC(CC2)C31C | O=S1(=O)C2CCC3CC(CN2)C31 | 203.263 | 46.4913 | -0.551 | 4 | 2 | 26 | 66.4 |
O=C1SN(C=N1)N=C1C=CC2CN12 | O=c1ncn(N=C2C=CC3CN23)s1 | false | CC1CCC(CC2CCC3CC23)C1 | O=c1ncn(N=C2C=CC3CN23)s1 | 194.219 | 48.841 | -0.2796 | 5 | 0 | 19 | 50.26 |
CC1(N)CC2N(C1)C(=S)NS2(=O)=O | CC1(N)CC2N(C1)C(=S)NS2(=O)=O | true | CC1CC(C)(C)C2CC(C)(C)CC12 | O=S1(=O)NC(=S)N2CCCC21 | 221.307 | 52.3569 | -1.0465 | 4 | 2 | 24 | 75.43 |
ClC1=COC(N=CNC=O)=C1C=O | O=CNC=Nc1occ(Cl)c1C=O | false | CCCCCC1CCC(C)C1CC | c1ccoc1 | 200.581 | 46.4572 | 1.1513 | 4 | 1 | 18 | 71.67 |
CC1CC2=C(C=NN2)C1S(O)(=O)=O | CC1Cc2[nH]ncc2C1S(=O)(=O)O | false | CC1CC2CCCC2C1C(C)(C)C | c1n[nH]c2c1CCC2 | 202.235 | 45.7453 | 0.5308 | 3 | 2 | 23 | 83.05 |
CN1C=C(C)S(=O)(=O)NN=CC1=N | CC1=CN(C)C(=N)C=NNS1(=O)=O | false | CC1CCCC(C)(C)C(C)CC1C | N=C1C=NNS(=O)(=O)C=CN1 | 202.239 | 49.7942 | -0.32443 | 4 | 2 | 23 | 85.62 |
CC1=C(OC(C)(C)C)C(=O)SN1N | Cc1c(OC(C)(C)C)c(=O)sn1N | false | CC1CC(C)C(CC(C)(C)C)C1C | O=c1cc[nH]s1 | 202.279 | 53.8474 | 1.10932 | 5 | 1 | 27 | 57.25 |
COC1=C(C#N)C2=NSN=C2NC1 | COC1=C(C#N)c2nsnc2NC1 | false | CCC1CCC2CCCC2C1CC | C1=Cc2nsnc2NC1 | 194.219 | 47.9407 | 0.84468 | 6 | 1 | 19 | 70.83 |
NC1C(N)C1CCC1=C(Cl)C=CO1 | NC1C(N)C1CCc1occc1Cl | false | CC1CCCC1CCC1C(C)C1C | c1coc(CCC2CC2)c1 | 200.669 | 51.4798 | 1.15 | 3 | 2 | 26 | 65.18 |
CC(=O)S(=O)(=O)N1NCC(=C1)C#N | CC(=O)S(=O)(=O)N1C=C(C#N)CN1 | false | CCC1CCC(C(C)(C)C(C)C)C1 | C1=CNNC1 | 201.207 | 43.1385 | -0.90962 | 5 | 1 | 20 | 90.27 |
O=CC=CC#CC1=C(SC=N1)C#N | N#Cc1scnc1C#CC=CC=O | false | CCCCCCC1CCCC1CC | c1cscn1 | 188.211 | 48.911 | 1.12138 | 4 | 0 | 17 | 53.75 |
CNC1CCN(C(N)=S)C(=C)C1O | C=C1C(O)C(NC)CCN1C(N)=S | false | CCC1CCC(C(C)C)C(C)C1C | C=C1CCCCN1 | 201.295 | 56.1029 | -0.6017 | 3 | 3 | 28 | 61.52 |
CN(CC1(CO1)S(O)(=O)=O)C1CC1 | CN(CC1(S(=O)(=O)O)CO1)C1CC1 | false | CC(CC1(C(C)(C)C)CC1)C1CC1 | C1CC1NCC1CO1 | 207.251 | 45.8836 | -0.3051 | 4 | 1 | 26 | 70.14 |
NNS(=O)(=O)C1CCN2C1CC2=O | NNS(=O)(=O)C1CCN2C(=O)CC12 | false | CCC(C)(C)C1CCC2C(C)CC21 | O=C1CC2CCCN12 | 205.239 | 44.7659 | -1.8473 | 4 | 2 | 24 | 92.5 |
CCC(C1CO1)C1CC2=CSC=C12 | CCC(C1CO1)C1Cc2cscc21 | false | CCC(C1CC1)C1CC2CCCC21 | c1scc2c1CC2CC1CO1 | 194.299 | 54.285 | 2.8128 | 2 | 0 | 27 | 12.53 |
CN=C1NNC2CC1(CO)S2(=O)=O | CN=C1NNC2CC1(CO)S2(=O)=O | true | CCC1CCC2CC1(CC)C2(C)C | N=C1NNC2CC1S2(=O)=O | 205.239 | 46.772 | -2.0018 | 5 | 3 | 24 | 90.79 |
O=S1(=O)COC2CNC2CCC#C1 | O=S1(=O)C#CCCC2NCC2OC1 | false | CC1(C)CCCCC2CCC2CC1 | O=S1(=O)C#CCCC2NCC2OC1 | 201.247 | 47.4605 | -0.5296 | 4 | 1 | 24 | 55.4 |
CC(=O)N1N2CC2C2=C(O)SN=C12 | CC(=O)N1c2nsc(O)c2C2CN21 | false | CC(C)C1C2CC2C2C(C)CCC12 | c1snc2c1C1CN1N2 | 197.219 | 46.3858 | 0.4869 | 5 | 1 | 20 | 56.44 |
ClC1=C2C=CCN2C(NNC=O)=C1 | O=CNNc1cc(Cl)c2n1CC=C2 | false | CCCCC1CC(C)C2CCCC12 | C1=Cc2cccn2C1 | 197.625 | 51.2984 | 1.2412 | 3 | 2 | 21 | 46.06 |
CCC1=CC2NC(=S)NC(=N)C2=C1 | CCC1=CC2NC(=S)NC(=N)C2=C1 | true | CCC1CC2CC(C)CC(C)C2C1 | N=C1NC(=S)NC2C=CC=C12 | 193.275 | 56.8411 | 1.08637 | 2 | 3 | 24 | 47.91 |
CN1CCC=CC(=N)N1S(N)(=O)=O | CN1CCC=CC(=N)N1S(N)(=O)=O | true | CC1CCCCC(C)C1C(C)(C)C | N=C1C=CCCNN1 | 204.255 | 49.0599 | -0.72413 | 4 | 2 | 25 | 90.49 |
CC(O)C12CC1(CCN2)S(C)(=O)=O | CC(O)C12CC1(S(C)(=O)=O)CCN2 | false | CC(C)C12CCCC1(C(C)(C)C)C2 | C1CC2CC2N1 | 205.279 | 49.2233 | -0.7136 | 4 | 2 | 28 | 66.4 |
CC1(C)C2=C(C=NS2)C=CCC1=O | CC1(C)C(=O)CC=Cc2cnsc21 | false | CC1CCCC2CCCC2C1(C)C | O=C1CC=Cc2cnsc2C1 | 193.271 | 53.798 | 2.4067 | 3 | 0 | 24 | 29.96 |
ONC1=NC2=C(SN=C2OC1)C#C | C#Cc1snc2c1N=C(NO)CO2 | false | CCC1CCC2CCC(CC)C2C1 | C1=Nc2csnc2OC1 | 195.203 | 47.5612 | 0.5256 | 6 | 2 | 18 | 66.74 |
ClC1=CN(OC1=O)C1C=CNC1=O | O=C1NC=CC1n1cc(Cl)c(=O)o1 | false | CC1CC(C2CCCC2C)CC1C | O=C1NC=CC1n1ccc(=O)o1 | 200.581 | 44.2977 | 0.2793 | 4 | 1 | 18 | 64.24 |
O=S1(=O)CC23CCCN2C3C=CN1 | O=S1(=O)CC23CCCN2C3C=CN1 | true | CC1(C)CCCC2C3CCCC23C1 | O=S1(=O)CC23CCCN2C3C=CN1 | 200.263 | 48.5215 | -0.3501 | 3 | 1 | 25 | 49.18 |
CC1CC1(C)CC(=C)C1=CC=NS1 | C=C(CC1(C)CC1C)c1ccns1 | false | CC(CC1(C)CC1C)C1CCCC1 | C=C(CC1CC1)c1ccns1 | 193.315 | 57.653 | 3.5925 | 2 | 0 | 28 | 12.89 |
ON1C(=N)NCC1=CC1=CSC=C1 | N=C1NCC(=Cc2ccsc2)N1O | false | CC1CCC(CC2CCCC2)C1C | N=C1NCC(=Cc2ccsc2)N1 | 195.247 | 51.6509 | 1.31817 | 3 | 3 | 22 | 59.35 |
C=C1NC(=S)NC2CCNC2C1=C | C=C1NC(=S)NC2CCNC2C1=C | true | CC1CC(C)C(C)C2CCCC2C1 | C=C1NC(=S)NC2CCNC2C1=C | 195.291 | 57.3451 | 0.2645 | 2 | 3 | 26 | 36.09 |
CC(O)CS(=O)(=O)CC1=CNC=C1 | CC(O)CS(=O)(=O)Cc1cc[nH]c1 | false | CC(C)CC(C)(C)CC1CCCC1 | c1cc[nH]c1 | 203.263 | 49.9643 | 0.3103 | 3 | 2 | 26 | 70.16 |
CC1=C(CC=O)C2=NOCCN2S1 | CC1=C(CC=O)C2=NOCCN2S1 | true | CCCC1C(C)CC2CCCCC21 | C1=CC2=NOCCN2S1 | 198.247 | 51.065 | 1.1569 | 5 | 0 | 23 | 41.9 |
ON1C(=O)C=C(Cl)C=C1OCC#C | C#CCOc1cc(Cl)cc(=O)n1O | false | CCCCC1CC(C)CC(C)C1C | O=c1cccc[nH]1 | 199.593 | 47.2245 | 0.751 | 4 | 1 | 19 | 51.46 |
N=CN1C=NC2CC3=C(SC=C3)C12 | N=CN1C=NC2Cc3ccsc3C21 | false | CCC1CCC2CC3CCCC3C12 | C1=NC2Cc3ccsc3C2N1 | 191.259 | 53.6667 | 1.66487 | 3 | 1 | 22 | 39.45 |
CN1SC(=O)C2=C1C1CC2C=CC1 | Cn1sc(=O)c2c1C1CC=CC2C1 | false | CC1CC(C)C2C3CCCC(C3)C12 | O=c1s[nH]c2c1C1C=CCC2C1 | 193.271 | 53.416 | 1.9776 | 3 | 0 | 24 | 22 |
CC1(NCCNC(=S)NN=C1)C=C | C=CC1(C)C=NNC(=S)NCCN1 | false | CCC1(C)CCCCC(C)CCC1 | S=C1NCCNCC=NN1 | 198.295 | 58.8331 | -0.0158 | 3 | 3 | 27 | 48.45 |
CC1(CNC(=S)N1)C1CN1CC=O | CC1(C2CN2CC=O)CNC(=S)N1 | false | CCCC1CC1C1(C)CCC(C)C1 | S=C1NCC(C2CN2)N1 | 199.279 | 53.5664 | -0.8941 | 3 | 2 | 26 | 44.14 |
CC1=C(N)C(O)=C(CO)C(Cl)=C1Cl | Cc1c(N)c(O)c(CO)c(Cl)c1Cl | false | CCC1C(C)C(C)C(C)C(C)C1C | c1ccccc1 | 222.071 | 53.199 | 2.08192 | 3 | 3 | 22 | 66.48 |
CC(C=C)C1C2C(NC(=S)N12)C=O | C=CC(C)C1C2C(C=O)NC(=S)N12 | false | CCC(C)C1C2C(C)CC(CC)C12 | S=C1NCC2CN12 | 196.275 | 54.3617 | 0.3169 | 2 | 1 | 25 | 32.11 |
CCC1OC2C3NC(=S)NC1C23N | CCC1OC2C3NC(=S)NC1C32N | false | CCC1CC2C3CC(C)CC1C32C | S=C1NC2COC3C(N1)C23 | 199.279 | 52.3158 | -0.9102 | 3 | 3 | 26 | 59.31 |
CC1OCC2C3C2S(=O)(=O)C1N3C | CC1OCC2C3C2S(=O)(=O)C1N3C | true | CC1CCC2C3C(C)C1C(C)(C)C23 | O=S1(=O)C2COCC3C(N2)C31 | 203.263 | 46.9508 | -0.5416 | 4 | 0 | 26 | 46.61 |
CC(C)C(=O)C(C)C1=C(C)SN=C1 | Cc1sncc1C(C)C(=O)C(C)C | false | CC(C)C(C)C(C)C1CCCC1C | c1cnsc1 | 197.303 | 55.111 | 2.78012 | 3 | 0 | 28 | 29.96 |
CC=C(C)C(NC(N)=S)=CCCN | CC=C(C)C(=CCCN)NC(N)=S | false | CCCCC(CC(C)C)C(C)CC | 199.323 | 61.1065 | 1.0185 | 2 | 3 | 30 | 64.07 |
|
C=C1C2OCC2NC2CS(=O)(=O)C12 | C=C1C2OCC2NC2CS(=O)(=O)C12 | true | CC1C2CCC2CC2CC(C)(C)C21 | C=C1C2OCC2NC2CS(=O)(=O)C12 | 201.247 | 47.1665 | -0.9212 | 4 | 1 | 24 | 55.4 |
CCCC1=C(C(C=O)=CS1)[N+]([O-])=O | CCCc1scc(C=O)c1[N+](=O)[O-] | false | CCCC1CCC(CC)C1C(C)C | c1ccsc1 | 199.231 | 50.3559 | 2.4213 | 4 | 0 | 22 | 60.21 |
CN1CCC1CC(=O)C1=NC=CS1 | CN1CCC1CC(=O)c1nccs1 | false | CC(CC1CCC1C)C1CCCC1 | O=C(CC1CCN1)c1nccs1 | 196.275 | 52.0965 | 1.42 | 4 | 0 | 25 | 33.2 |
CCC1(C)NC2=C(C)SC(C=C)=C12 | C=Cc1sc(C)c2c1C(C)(CC)N2 | false | CCC1CC(C)C2CC(C)(CC)C12 | c1scc2c1CN2 | 193.315 | 60.4127 | 3.75022 | 2 | 1 | 28 | 12.03 |
CC=C1C=C(NS1(=O)=O)C(C)CN | CC=C1C=C(C(C)CN)NS1(=O)=O | false | CCC(C)C1CC(CC)C(C)(C)C1 | C=C1C=CNS1(=O)=O | 202.279 | 52.1139 | 0.3019 | 3 | 2 | 27 | 72.19 |
CCC1N=C(CN)N(OC)S1(=O)=O | CCC1N=C(CN)N(OC)S1(=O)=O | true | CCC1CC(CC)C(C)(C)C1CC | O=S1(=O)CN=CN1 | 207.255 | 48.3362 | -0.7135 | 5 | 1 | 26 | 84.99 |
CNC1=C(SC=C1)C=CCON=C | C=NOCC=Cc1sccc1NC | false | CCCCCCC1CCCC1CC | c1ccsc1 | 196.275 | 58.4007 | 2.4352 | 4 | 1 | 25 | 33.62 |
CS(=O)(=O)N1NCC2C(=O)CC=C12 | CS(=O)(=O)N1NCC2C(=O)CC=C21 | false | CC1CCC2C1CCC2C(C)(C)C | O=C1CC=C2NNCC12 | 202.235 | 45.8825 | -0.7609 | 4 | 1 | 23 | 66.48 |
CC1(OCS1(=O)=O)C1=C(N)N=CN1 | CC1(c2[nH]cnc2N)OCS1(=O)=O | false | CC1CCCC1C1(C)CCC1(C)C | O=S1(=O)COC1c1cnc[nH]1 | 203.223 | 45.2239 | -0.4329 | 5 | 2 | 22 | 98.07 |
CN(C=N)N1CC2CCN2S1(=O)=O | CN(C=N)N1CC2CCN2S1(=O)=O | true | CCC(C)C1CC2CCC2C1(C)C | O=S1(=O)NCC2CCN21 | 204.255 | 47.2835 | -0.92503 | 3 | 1 | 25 | 67.71 |
CC(C)CC1CC=CCS(=O)(=O)O1 | CC(C)CC1CC=CCS(=O)(=O)O1 | true | CC(C)CC1CCCCC(C)(C)C1 | O=S1(=O)CC=CCCO1 | 204.291 | 51.8718 | 1.7074 | 3 | 0 | 29 | 43.37 |
NC1C2=C(CCC1=NO)NC(=O)S2 | NC1C(=NO)CCc2[nH]c(=O)sc21 | false | CCC1CCC2CC(C)CC2C1C | N=C1CCc2[nH]c(=O)sc2C1 | 199.235 | 49.4106 | 0.2126 | 5 | 3 | 22 | 91.47 |
CC#CS(=O)(=O)C1=CC2OCC1O2 | CC#CS(=O)(=O)C1=CC2OCC1O2 | true | CCCC(C)(C)C1CC2CCC1C2 | C1=CC2OCC1O2 | 200.215 | 45.0658 | 0.021 | 4 | 0 | 21 | 52.6 |
CC1CC(=O)CNC(C#N)S1(=O)=O | CC1CC(=O)CNC(C#N)S1(=O)=O | true | CCC1CCC(C)CC(C)C1(C)C | O=C1CCS(=O)(=O)CNC1 | 202.235 | 45.4095 | -0.79822 | 5 | 1 | 23 | 87.03 |
CC(C(C)=O)C1=C(Cl)C(=O)C=NO1 | CC(=O)C(C)c1oncc(=O)c1Cl | false | CC(C)C(C)C1CCCC(C)C1C | O=c1cconc1 | 201.609 | 46.879 | 1.3807 | 4 | 0 | 21 | 60.17 |
NCC1=C(CNC(=O)C1)S(N)(=O)=O | NCC1=C(S(N)(=O)=O)CNC(=O)C1 | false | CCC1CC(C)CCC1C(C)(C)C | O=C1CC=CCN1 | 205.239 | 46.8143 | -1.9924 | 4 | 3 | 24 | 115.28 |
CC1(C)NC2=CC(Cl)=CN2NC1=N | CC1(C)Nc2cc(Cl)cn2NC1=N | false | CC1CC2CC(C)C(C)(C)CC2C1 | N=C1CNc2cccn2N1 | 198.657 | 54.2311 | 1.86637 | 3 | 3 | 24 | 52.84 |
CC1=CN(C(=O)S1)C1=C(C)COC1 | CC1=C(n2cc(C)sc2=O)COC1 | false | CC1CC(C)C(C2CCCC2C)C1 | O=c1sccn1C1=CCOC1 | 197.259 | 53.025 | 1.47942 | 4 | 0 | 24 | 31.23 |
NC1=C(Cl)C=C2N1NCC2(O)C=O | Nc1c(Cl)cc2n1NCC2(O)C=O | false | CCC1(C)CCC2C(C)C(C)CC21 | c1cc2n(c1)NCC2 | 201.613 | 48.0429 | -0.3327 | 5 | 3 | 21 | 80.28 |
N=CN1C=CCCCS(=O)(=O)C=N1 | N=CN1C=CCCCS(=O)(=O)C=N1 | true | CCC1CCCCCC(C)(C)CC1 | O=S1(=O)C=NNC=CCCC1 | 201.251 | 51.2755 | 0.56107 | 4 | 1 | 24 | 73.59 |
CCOC1CCC(CO)NS1(=O)=O | CCOC1CCC(CO)NS1(=O)=O | true | CCCC1CCC(CC)CC1(C)C | O=S1(=O)CCCCN1 | 209.267 | 47.5773 | -0.5769 | 4 | 2 | 28 | 75.63 |
CC1C2C=CC(CS(=O)(=O)N12)C=C | C=CC1C=CC2C(C)N2S(=O)(=O)C1 | false | CCC1CCC2C(C)C2C(C)(C)C1 | O=S1(=O)CCC=CC2CN21 | 199.275 | 51.7028 | 0.7609 | 2 | 0 | 26 | 37.15 |
C=C1COC2=C1S(=O)(=O)COCC2 | C=C1COC2=C1S(=O)(=O)COCC2 | true | CC1CCC2CCCCC(C)(C)C12 | C=C1COC2=C1S(=O)(=O)COCC2 | 202.231 | 46.4738 | 0.577 | 4 | 0 | 23 | 52.6 |
CC1OC2CCC(O)S(=O)(=O)C12C | CC1OC2CCC(O)S(=O)(=O)C12C | true | CC1CCC2CC(C)C2(C)C1(C)C | O=S1(=O)CCCC2OCC21 | 206.263 | 46.9006 | 0.0594 | 4 | 1 | 27 | 63.6 |
COC=CC(C=O)=CS(=O)(=O)C#C | C#CS(=O)(=O)C=C(C=O)C=COC | false | CCCCC(CC)CC(C)(C)CC | 200.215 | 48.0488 | 0.2348 | 4 | 0 | 21 | 60.44 |
|
CNCS(=O)(=O)C(C)C#CC1CN1 | CNCS(=O)(=O)C(C)C#CC1CN1 | true | CCCC(C)(C)C(C)CCC1CC1 | C1CN1 | 202.279 | 51.8752 | -1.0582 | 4 | 2 | 27 | 68.11 |
CC1=C(OC=CC2CCC2)SN=N1 | Cc1nnsc1OC=CC1CCC1 | false | CC1CCCC1CCCC1CCC1 | C(=CC1CCC1)Oc1cnns1 | 196.275 | 51.755 | 2.53912 | 4 | 0 | 25 | 35.01 |
CC1CCNN=C(C1)NC(=S)NO | CC1CCNN=C(NC(=S)NO)C1 | false | CCC(C)CC1CCCCC(C)C1 | C1=NNCCCC1 | 202.283 | 54.4916 | 0.1727 | 4 | 4 | 27 | 68.68 |
CN1C(CC#N)C(CC=O)S1(=O)=O | CN1C(CC#N)C(CC=O)S1(=O)=O | true | CCCC1C(C)C(C)(C)C1CCC | O=S1(=O)CCN1 | 202.235 | 45.1698 | -0.49852 | 4 | 0 | 23 | 78.24 |
O=C1SC=C2CCC(CC#N)=CN12 | N#CCC1=Cn2c(csc2=O)CC1 | false | CCCC1CCC2CCC(C)C2C1 | O=c1scc2n1C=CCC2 | 192.243 | 51.403 | 1.61058 | 4 | 0 | 21 | 45.79 |
CN=C1CC(C)C(=C)CN1C(N)=S | C=C1CN(C(N)=S)C(=NC)CC1C | false | CCC1CC(C)C(C)CC1C(C)C | C=C1CCC(=N)NC1 | 197.307 | 59.7714 | 1.1563 | 2 | 1 | 28 | 41.62 |
N=C1SNC2=C1NCC(CC2)C=O | N=c1s[nH]c2c1NCC(C=O)CC2 | false | CCC1CCC2CCC(C)C2CC1 | N=c1s[nH]c2c1NCCCC2 | 197.263 | 50.8891 | 0.72887 | 4 | 3 | 24 | 68.74 |
COC=C1OC=NC2=C1C(C)=CS2 | COC=C1OC=Nc2scc(C)c21 | false | CCCC1CCCC2CCC(C)C12 | C=C1OC=Nc2sccc21 | 195.243 | 53.279 | 2.69132 | 4 | 0 | 22 | 30.82 |
NC(=O)C(O)C=CC1CNC(=S)N1 | NC(=O)C(O)C=CC1CNC(=S)N1 | true | CC1CCC(CCC(C)C(C)C)C1 | S=C1NCCN1 | 201.251 | 51.8656 | -1.7649 | 3 | 4 | 24 | 87.38 |
CN1CC=C(CNS1(=O)=O)C(C)=C | C=C(C)C1=CCN(C)S(=O)(=O)NC1 | false | CC(C)C1CCC(C)C(C)(C)CC1 | O=S1(=O)NCC=CCN1 | 202.279 | 52.4495 | 0.2687 | 2 | 1 | 27 | 49.41 |
OCC12CCC(C1)C1N2CS1(=O)=O | O=S1(=O)CN2C1C1CCC2(CO)C1 | false | CCC12CCC(C1)C1C2CC1(C)C | O=S1(=O)CN2C3CCC(C3)C21 | 203.263 | 46.5716 | -0.4548 | 4 | 1 | 26 | 57.61 |
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