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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC=C(CC(=C)S(N)(=O)=O)C(O)=O | C=C(CC(=CC)C(=O)O)S(N)(=O)=O | false | CCC(CC(C)C(C)(C)C)C(C)C | 205.235 | 48.257 | 0.2096 | 3 | 2 | 24 | 97.46 | |
CC1=CN2OC3C=CCC3N=C2S1 | CC1=CN2OC3C=CCC3N=C2S1 | true | CC1CC2CC3CCCC3CC2C1 | C1=CC2ON3C=CSC3=NC2C1 | 194.259 | 53.04 | 1.8948 | 4 | 0 | 23 | 24.83 |
NC(=N)C1CC2C3C(OS2(=O)=O)C13 | N=C(N)C1CC2C3C(OS2(=O)=O)C13 | false | CC(C)C1CC2C3C(CC2(C)C)C13 | O=S1(=O)OC2C3CCC1C32 | 202.235 | 44.5819 | -0.71453 | 4 | 2 | 23 | 93.24 |
OC(=O)CC1=CN=C(NCC=O)S1 | O=CCNc1ncc(CC(=O)O)s1 | false | CCCCC1CCC(CC(C)C)C1 | c1cscn1 | 200.219 | 48.0075 | 0.381 | 5 | 2 | 21 | 79.29 |
CC#CCC1(CC1)NC(=S)N(C)C | CC#CCC1(NC(=S)N(C)C)CC1 | false | CCCCC1(CC(C)C(C)C)CC1 | C1CC1 | 196.319 | 59.4527 | 1.3685 | 1 | 1 | 29 | 15.27 |
CC1C2ONC(=S)N3OC(C)CC123 | CC1CC23C(C)C2ONC(=S)N3O1 | false | CC1CC2C(C)CCC3C(C)C23C1 | S=C1NOC2CC23CCON13 | 200.263 | 49.5047 | 0.589 | 3 | 1 | 25 | 33.73 |
COCC1(C=CNS1(=O)=O)N=CN | COCC1(N=CN)C=CNS1(=O)=O | false | CCCC1(CCC)CCCC1(C)C | O=S1(=O)CC=CN1 | 205.239 | 48.4819 | -1.2372 | 4 | 2 | 24 | 93.78 |
CS(=O)(=O)C1C2C(O)C=CCCN12 | CS(=O)(=O)C1C2C(O)C=CCCN21 | false | CC1CCCCC2C1C2C(C)(C)C | C1=CCC2CN2CC1 | 203.263 | 48.8896 | -0.6379 | 4 | 1 | 26 | 57.38 |
CCCC1=NOCC2=C(C1)N=CS2 | CCCC1=NOCc2scnc2C1 | false | CCCC1CCCC2CCCC2C1 | C1=NOCc2scnc2C1 | 196.275 | 52.95 | 2.3719 | 4 | 0 | 25 | 34.48 |
NCC1=C2SC3=C(C=CC3)C2=CN1 | NCc1[nH]cc2c3c(sc12)CC=C3 | false | CCC1CCC2C3CCCC3CC12 | C1=Cc2c(sc3c[nH]cc23)C1 | 190.271 | 56.8051 | 2.2574 | 2 | 2 | 23 | 41.81 |
CCNC1COC(C)CNS1(=O)=O | CCNC1COC(C)CNS1(=O)=O | true | CCCC1CCC(C)CCC1(C)C | O=S1(=O)CCOCCN1 | 208.283 | 49.8012 | -0.7399 | 4 | 2 | 29 | 67.43 |
ON=C1CC(=C)C2C1CCS2(=O)=O | C=C1CC(=NO)C2CCS(=O)(=O)C12 | false | CCC1CC(C)C2C1CCC2(C)C | C=C1CC(=N)C2CCS(=O)(=O)C12 | 201.247 | 48.6603 | 0.5798 | 4 | 1 | 24 | 66.73 |
CC1=CC=C(Cl)C2=C1C(=CN2)N=O | Cc1ccc(Cl)c2[nH]cc(N=O)c12 | false | CCC1CCC2C(C)CCC(C)C12 | c1ccc2[nH]ccc2c1 | 194.621 | 53.5007 | 3.52762 | 2 | 1 | 20 | 45.22 |
CC1=NNC(=S)NOC(C1)C1CC1 | CC1=NNC(=S)NOC(C2CC2)C1 | false | CC1CCC(C)CC(C2CC2)CC1 | S=C1NN=CCC(C2CC2)ON1 | 199.279 | 54.1924 | 0.9403 | 3 | 2 | 26 | 45.65 |
NS(=O)(=O)N=C1CCC2(CN12)C#N | N#CC12CCC(=NS(N)(=O)=O)N1C2 | false | CCC12CCC(CC(C)(C)C)C1C2 | N=C1CCC2CN12 | 200.223 | 44.8262 | -1.03982 | 3 | 1 | 21 | 99.32 |
CNC1=NSC(=C1)C(C=C)C(C)C | C=CC(c1cc(NC)ns1)C(C)C | false | CCC1CCC(C(CC)C(C)C)C1 | c1cnsc1 | 196.319 | 59.4367 | 3.1104 | 3 | 1 | 29 | 24.92 |
CCC(CNC)OC1=CSC=C1N | CCC(CNC)Oc1cscc1N | false | CCCC(CC)CC1CCCC1C | c1ccsc1 | 200.307 | 57.3651 | 1.7071 | 4 | 2 | 29 | 47.28 |
CN1CC(CC2=CC(C)=CS2)C1=O | Cc1csc(CC2CN(C)C2=O)c1 | false | CC1CCC(CC2CC(C)C2C)C1 | O=C1NCC1Cc1cccs1 | 195.287 | 53.887 | 1.68722 | 2 | 0 | 26 | 20.31 |
CC(O)C1OCC2=C(CO1)C=NS2 | CC(O)C1OCc2cnsc2CO1 | false | CC(C)C1CCC2CCCC2CC1 | c1nsc2c1COCOC2 | 201.247 | 47.1608 | 0.8968 | 5 | 1 | 24 | 51.58 |
COCC1=C(SC=N1)C(O)C(C)C | COCc1ncsc1C(O)C(C)C | false | CCCC1CCCC1C(C)C(C)C | c1cscn1 | 201.291 | 52.6248 | 1.9789 | 4 | 1 | 28 | 42.35 |
C1ON=C2N(CC=C12)C1=CC=NS1 | C1=C2CON=C2N(c2ccns2)C1 | false | C1CCC(C2CCC3CCCC32)C1 | C1=C2CON=C2N(c2ccns2)C1 | 193.231 | 50.93 | 1.2332 | 5 | 0 | 20 | 37.72 |
NN1C(=O)SC=C1C1=CC2CC1N2 | Nn1c(C2=CC3CC2N3)csc1=O | false | CC1CCC(C2CC3CC2C3)C1C | O=c1[nH]c(C2=CC3CC2N3)cs1 | 195.247 | 52.0351 | -0.2489 | 5 | 2 | 22 | 60.05 |
ClC1=C2CN3CC4C(C3)C4N2C=C1 | Clc1ccn2c1CN1CC3C(C1)C32 | false | CC1CCC2C1CC1CC3C(C1)C23 | c1cc2n(c1)C1C3CN(C2)CC31 | 194.665 | 50.736 | 1.7578 | 2 | 0 | 24 | 8.17 |
NC(=S)NC=C(OC1COC1)C#N | N#CC(=CNC(N)=S)OC1COC1 | false | CCC(CCC(C)C)CC1CCC1 | C1COC1 | 199.235 | 49.3091 | -0.40002 | 4 | 2 | 22 | 80.3 |
NS(=O)(=O)C12CCC(=C)C1(O)CO2 | C=C1CCC2(S(N)(=O)=O)OCC12O | false | CC1CCC2(C(C)(C)C)CCC12C | C=C1CCC2OCC12 | 205.235 | 45.114 | -0.9175 | 4 | 2 | 24 | 89.62 |
O=C1SC(=O)N2CC3CCC3CN12 | O=c1sc(=O)n2n1CC1CCC1C2 | false | CC1CC(C)C2CC3CCC3CC12 | O=c1sc(=O)n2n1CC1CCC1C2 | 198.247 | 49.053 | 0.1113 | 5 | 0 | 23 | 44 |
CCN1C(SC2=C1C(=O)CC2)=NO | CCn1c2c(sc1=NO)CCC2=O | false | CCC1CC2CCC(C)C2C1CC | N=c1[nH]c2c(s1)CCC2=O | 198.247 | 47.984 | 0.9883 | 5 | 1 | 23 | 54.59 |
CCN(C)N=C(C)C(=O)S(N)(=O)=O | CCN(C)N=C(C)C(=O)S(N)(=O)=O | true | CCC(C)CC(C)C(C)C(C)(C)C | 207.255 | 49.5272 | -0.8709 | 5 | 1 | 26 | 92.83 | |
CCC1C2C(NC)C2S(=O)(=O)C1C | CCC1C2C(NC)C2S(=O)(=O)C1C | true | CCC1C2C(CC)C2C(C)(C)C1C | O=S1(=O)CCC2CC21 | 203.307 | 52.2885 | 0.4159 | 3 | 1 | 30 | 46.17 |
CC1OC(C1O)S(=O)(=O)NCC=C | C=CCNS(=O)(=O)C1OC(C)C1O | false | CCCCC(C)(C)C1CC(C)C1C | C1COC1 | 207.251 | 47.4613 | -0.8025 | 4 | 2 | 26 | 75.63 |
N=C(NC1C2CS(=O)(=O)C1N2)C=O | N=C(C=O)NC1C2CS(=O)(=O)C1N2 | false | CCC(C)CC1C2CC1C(C)(C)C2 | O=S1(=O)CC2CC1N2 | 203.223 | 45.2129 | -2.15293 | 5 | 3 | 22 | 99.12 |
C=C(CN1CC1)C1=CSC(=C1)C#N | C=C(CN1CC1)c1csc(C#N)c1 | false | CCC1CCC(C(C)CC2CC2)C1 | C=C(CN1CC1)c1ccsc1 | 190.271 | 54.508 | 1.94858 | 3 | 0 | 23 | 26.8 |
NC1=C(O)C(Cl)=C2N1C1CC2(N)C1 | Nc1c(O)c(Cl)c2n1C1CC2(N)C1 | false | CC1C(C)C2C3CC(C)(C3)C2C1C | c1cc2n(c1)C1CC2C1 | 199.641 | 49.6556 | 0.9318 | 4 | 3 | 23 | 77.2 |
CCCC(=C)C1=C(N)SC(=O)N1O | C=C(CCC)c1c(N)sc(=O)n1O | false | CCCC(C)C1C(C)CC(C)C1C | O=c1[nH]ccs1 | 200.263 | 54.1179 | 1.5426 | 5 | 2 | 25 | 68.25 |
CCC(CN)NC1=C(Cl)C(C)=CO1 | CCC(CN)Nc1occ(C)c1Cl | false | CCC(CC)CC1CCC(C)C1C | c1ccoc1 | 202.685 | 55.2111 | 2.39062 | 3 | 2 | 28 | 51.19 |
CN1C2CC1S(=O)(=O)C(C2)ON=C | C=NOC1CC2CC(N2C)S1(=O)=O | false | CCCC1CC2CC(C2C)C1(C)C | O=S1(=O)CCC2CC1N2 | 204.251 | 47.9148 | -0.2066 | 5 | 0 | 25 | 58.97 |
CC1=NNC2C1C(=C)C1=C2N=CS1 | C=C1c2scnc2C2NN=C(C)C12 | false | CC1CCC2C3CCCC3C(C)C12 | C=C1c2scnc2C2NN=CC12 | 191.259 | 53.6237 | 1.8063 | 4 | 1 | 22 | 37.28 |
ON1C(O)=CC=C1C1=C(O)N=CS1 | Oc1ncsc1-c1ccc(O)n1O | false | CC1CCC(C2CCCC2C)C1C | c1c[nH]c(-c2cncs2)c1 | 198.203 | 46.0541 | 1.2601 | 6 | 3 | 19 | 78.51 |
ON=CCOC1=CC2=NSC=C2C1 | ON=CCOC1=Cc2nscc2C1 | false | CCCCCC1CC2CCCC2C1 | C1=Cc2nscc2C1 | 196.231 | 50.0255 | 1.5167 | 5 | 1 | 21 | 54.71 |
CNC1=NN=C2C=CC(Cl)=CN2O1 | CNC1=NN=C2C=CC(Cl)=CN2O1 | true | CCC1CCC2CCC(C)CC2C1 | C1=CC2=NN=CON2C=C1 | 198.613 | 49.9297 | 0.7725 | 5 | 1 | 20 | 49.22 |
CC1C=C(NC(N)=S)C(C)=C1CO | CC1=C(CO)C(C)C=C1NC(N)=S | false | CCC1C(C)CC(CC(C)C)C1C | C1=CCC=C1 | 198.291 | 56.9539 | 0.662 | 2 | 3 | 27 | 58.28 |
CON1C2CCC3C(NC1=S)C23O | CON1C(=S)NC2C3CCC1C32O | false | CCC1C(C)CC2C3CCC1C32C | S=C1NC2CCC3C(N1)C23 | 200.263 | 49.8315 | -0.3702 | 3 | 2 | 25 | 44.73 |
CC1OC2=CSC(C)=C2N(C)C1=O | Cc1scc2c1N(C)C(=O)C(C)O2 | false | CC1CC2CCC(C)C2C(C)C1C | O=C1COc2cscc2N1 | 197.259 | 52.556 | 1.80022 | 3 | 0 | 24 | 29.54 |
CCC1(C)CC(CC=C)NS1(=O)=O | C=CCC1CC(C)(CC)S(=O)(=O)N1 | false | CCCC1CC(C)(C)C(C)(CC)C1 | O=S1(=O)CCCN1 | 203.307 | 53.9705 | 1.4229 | 2 | 1 | 30 | 46.17 |
N=C1NN=C(OC=CC=CC#N)S1 | N#CC=CC=COc1n[nH]c(=N)s1 | false | CCCCCCCC1CCC(C)C1 | N=c1[nH]ncs1 | 194.219 | 46.8404 | 0.92295 | 5 | 2 | 19 | 85.55 |
CC(=O)C(=C)C(OS(C)(=O)=O)C=C | C=CC(OS(C)(=O)=O)C(=C)C(C)=O | false | CCC(CC(C)(C)C)C(C)C(C)C | 204.247 | 49.7348 | 0.6624 | 4 | 0 | 25 | 60.44 | |
CCN1C(=N)C=C(Cl)C=CC1=NN | CCn1c(=N)cc(Cl)ccc1=NN | false | CCC1CCC(C)CC(C)C1CC | N=c1ccccc(=N)[nH]1 | 198.657 | 50.7211 | 0.41527 | 4 | 2 | 24 | 67.16 |
O=S1(=O)OC2=COC=C2C1=CC#C | C#CC=C1c2cocc2OS1(=O)=O | false | CCCC1C2CCCC2CC1(C)C | C=C1c2cocc2OS1(=O)=O | 196.183 | 45.0658 | 0.9759 | 4 | 0 | 17 | 56.51 |
CC(C1CCC1C)C1=CC(=O)SN1 | CC1CCC1C(C)c1cc(=O)s[nH]1 | false | CC1CCC(C(C)C2CCC2C)C1 | O=c1cc(CC2CCC2)[nH]s1 | 197.303 | 55.2427 | 2.586 | 2 | 1 | 28 | 32.86 |
CON(CC1CNC1)C(=S)N(C)N | CON(CC1CNC1)C(=S)N(C)N | true | CCC(CC1CCC1)C(C)C(C)C | C1CNC1 | 204.299 | 54.6231 | -0.8404 | 4 | 2 | 29 | 53.76 |
CC(O)C1NS(=O)(=O)CC2COC12 | CC(O)C1NS(=O)(=O)CC2COC21 | false | CC(C)C1CC(C)(C)CC2CCC21 | O=S1(=O)CC2COC2CN1 | 207.251 | 45.6213 | -1.3162 | 4 | 2 | 26 | 75.63 |
CC(CC1=NC=NS1)NC(=N)C#N | CC(Cc1ncns1)NC(=N)C#N | false | CCC(C)CC(C)CC1CCCC1 | c1ncsn1 | 195.251 | 49.5504 | 0.55955 | 5 | 2 | 22 | 85.45 |
CC1(CO1)C1=CC2=CSC(=N)N2O1 | CC1(c2cc3csc(=N)n3o2)CO1 | false | CC1CCC2CC(C3(C)CC3)CC12 | N=c1scc2cc(C3CO3)on12 | 196.231 | 46.6987 | 1.31867 | 5 | 1 | 21 | 53.93 |
CC12COC1(C)S(=O)(=O)C=C2C#N | CC12COC1(C)S(=O)(=O)C=C2C#N | true | CCC1CC(C)(C)C2(C)CCC12C | O=S1(=O)C=CC2COC21 | 199.231 | 45.0798 | 0.57498 | 4 | 0 | 22 | 67.16 |
O=NC1=CC=CNOCCS1(=O)=O | O=NC1=CC=CNOCCS1(=O)=O | true | CCC1CCCCCCCC1(C)C | O=S1(=O)C=CC=CNOCC1 | 204.207 | 45.8925 | 0.0575 | 6 | 1 | 21 | 84.83 |
CC1=NSC2=C1CNC(C)(C2)C#N | Cc1nsc2c1CNC(C)(C#N)C2 | false | CCC1(C)CCC2C(C)CCC2C1 | c1nsc2c1CNCC2 | 193.275 | 51.4127 | 1.3795 | 4 | 1 | 24 | 48.71 |
CC1NS(=O)(=O)C(C=O)C1ON=C | C=NOC1C(C)NS(=O)(=O)C1C=O | false | CCCC1C(C)CC(C)(C)C1CC | O=S1(=O)CCCN1 | 206.223 | 45.7915 | -1.1238 | 5 | 1 | 23 | 84.83 |
NC1C2CNC(=S)N3NC4CC4C123 | NC1C2CNC(=S)N3NC4CC4C123 | true | CC1CCC2C(C)C23C1CC1CC13 | S=C1NCC2CC23C2CC2NN13 | 196.279 | 51.6668 | -1.2209 | 3 | 3 | 25 | 53.32 |
OC1C2NCC3C=CNS(=O)(=O)C123 | O=S1(=O)NC=CC2CNC3C(O)C231 | false | CC1C2CCC3CCCC(C)(C)C312 | O=S1(=O)NC=CC2CNC3CC231 | 202.235 | 45.214 | -1.8656 | 4 | 3 | 23 | 78.43 |
CC=C1NS(=O)(=O)C2N(C)C1C2=O | CC=C1NS(=O)(=O)C2C(=O)C1N2C | false | CCC1CC(C)(C)C2C(C)C1C2C | C=C1NS(=O)(=O)C2NC1C2=O | 202.235 | 46.1585 | -0.9676 | 4 | 1 | 23 | 66.48 |
CN1CCC1C1=NSC(NC=N)=C1 | CN1CCC1c1cc(NC=N)sn1 | false | CCCC1CCC(C2CCC2C)C1 | c1cc(C2CCN2)ns1 | 196.279 | 54.5084 | 1.53867 | 4 | 2 | 25 | 52.01 |
COCOC1=CC2CC1(O)S2(=O)=O | COCOC1=CC2CC1(O)S2(=O)=O | true | CCCCC1CC2CC1(C)C2(C)C | O=S1(=O)C2C=CC1C2 | 206.219 | 43.3186 | -0.6199 | 5 | 1 | 23 | 72.83 |
NS(=O)(=O)C1CC=CN2CCN=C12 | NS(=O)(=O)C1CC=CN2CCN=C12 | true | CC(C)(C)C1CCCC2CCCC21 | C1=CN2CCN=C2CC1 | 201.251 | 49.6602 | -0.725 | 4 | 1 | 24 | 75.76 |
S=C1N2CC2C#CCC2=CN1OC2 | S=C1N2C=C(CC#CC3CN13)CO2 | false | CC1C2CCC(CCCC3CC31)C2 | S=C1N2C=C(CC#CC3CN13)CO2 | 192.243 | 51.359 | 0.4937 | 2 | 0 | 21 | 15.48 |
O=C1CC2CC1C1=C(C2)SC(=O)N1 | O=C1CC2Cc3sc(=O)[nH]c3C1C2 | false | CC1CC2CC3CC(C)C(C3)C2C1 | O=C1CC2Cc3sc(=O)[nH]c3C1C2 | 195.243 | 49.1157 | 1.0552 | 3 | 1 | 22 | 49.93 |
N=C1NC2=C(S1)C1NC(C2)S1(=O)=O | N=c1[nH]c2c(s1)C1NC(C2)S1(=O)=O | false | CC1CC2CC3CC(C2C1)C3(C)C | N=c1[nH]c2c(s1)C1NC(C2)S1(=O)=O | 217.275 | 46.8129 | -0.54553 | 5 | 3 | 20 | 85.81 |
NCC1=C2C=NC(N)=C(O)C2=CS1 | NCc1scc2c(O)c(N)ncc12 | false | CCC1CCC2C(C)C(C)CCC12 | c1cc2cscc2cn1 | 195.247 | 53.5886 | 1.0428 | 5 | 3 | 22 | 85.16 |
O=CC12OC(CC=C1)(C#N)S2(=O)=O | N#CC12CC=CC(C=O)(O1)S2(=O)=O | false | CCC12CCCC(CC)(C1)C2(C)C | O=S1(=O)C2C=CCC1O2 | 199.187 | 40.9008 | -0.49362 | 5 | 0 | 18 | 84.23 |
CC1NC2=C(NC1C)C(C)=C(C)S2 | Cc1sc2c(c1C)NC(C)C(C)N2 | false | CC1CC2CC(C)C(C)C2CC1C | c1cc2c(s1)NCCN2 | 196.319 | 59.9624 | 2.97934 | 3 | 2 | 29 | 24.06 |
NC1CC=CC1CN1SC=NC1=N | N=c1ncsn1CC1C=CCC1N | false | CC1CCCC1CC1CCCC1C | N=c1ncsn1CC1C=CCC1 | 196.279 | 51.1811 | 0.32747 | 5 | 2 | 25 | 67.69 |
CN(C)C(=O)S(=O)(=O)NC1COC1 | CN(C)C(=O)S(=O)(=O)NC1COC1 | true | CC(C)C(C)C(C)(C)CC1CCC1 | C1COC1 | 208.239 | 45.7455 | -1.0138 | 4 | 1 | 25 | 75.71 |
CC(C#C)S(=O)(=O)C1=CN(C)N=N1 | C#CC(C)S(=O)(=O)c1cn(C)nn1 | false | CCC(C)C(C)(C)C1CCC(C)C1 | c1c[nH]nn1 | 199.235 | 46.4838 | -0.3895 | 5 | 0 | 22 | 64.85 |
O=C1ONC(=S)NCC1CN1CC1 | O=C1ONC(=S)NCC1CN1CC1 | true | CC1CCC(C)C(CC2CC2)CC1 | O=C1ONC(=S)NCC1CN1CC1 | 201.251 | 49.7584 | -1.1459 | 4 | 2 | 24 | 53.37 |
CCCOC1=C2SC=CC2=C(O)N1 | CCCOc1[nH]c(O)c2ccsc12 | false | CCCCC1CC(C)C2CCCC12 | c1cc2c[nH]cc2s1 | 197.259 | 53.6265 | 2.7238 | 3 | 2 | 24 | 45.25 |
CC12CC=COC3C1OC2S3(=O)=O | CC12CC=COC3C1OC2S3(=O)=O | true | CC1(C)C2CCCCC3(C)C2CC13 | O=S1(=O)C2OC3C2CC=COC31 | 202.231 | 44.3178 | 0.4061 | 4 | 0 | 23 | 52.6 |
NN=C1SN(N)C2=C1OC=C2C#C | C#Cc1coc2c(=NN)sn(N)c12 | false | CCC1CC(C)C2C(CC)CCC12 | N=c1s[nH]c2ccoc12 | 194.219 | 49.9168 | -0.2347 | 6 | 2 | 19 | 82.47 |
COC12CNC(CC1S(N)(=O)=O)C2 | COC12CNC(CC1S(N)(=O)=O)C2 | true | CCC12CCC(CC1C(C)(C)C)C2 | C1CC2CC1CN2 | 206.267 | 47.6599 | -1.2057 | 4 | 2 | 27 | 81.42 |
C=C1COC2=C(OC(=O)C1)SN=N2 | C=C1COc2nnsc2OC(=O)C1 | false | CC1CCC2CCCC2CC(C)C1 | C=C1COc2nnsc2OC(=O)C1 | 198.203 | 44.796 | 0.7822 | 6 | 0 | 19 | 61.31 |
CC1=C(SC(O)=C1)C=CN(N)C=O | Cc1cc(O)sc1C=CN(N)C=O | false | CCC(C)CCC1CC(C)CC1C | c1ccsc1 | 198.247 | 51.8452 | 1.06492 | 4 | 2 | 23 | 66.56 |
NS(=O)(=O)NC1=C(OCO1)C1CC1 | NS(=O)(=O)NC1=C(C2CC2)OCO1 | false | CC(C)(C)CC1CCCC1C1CC1 | C1=C(C2CC2)OCO1 | 206.223 | 43.0299 | -0.6371 | 4 | 2 | 23 | 90.65 |
CC1OCC(CO)S(=O)(=O)C1C=C | C=CC1C(C)OCC(CO)S1(=O)=O | false | CCC1CCC(C)C(CC)C1(C)C | O=S1(=O)CCOCC1 | 206.263 | 49.1926 | -0.2646 | 4 | 1 | 27 | 63.6 |
CC1(CCN1)C1=NOC(CN)=C1Cl | CC1(c2noc(CN)c2Cl)CCN1 | false | CCC1CCC(C2(C)CCC2)C1C | c1cc(C2CCN2)no1 | 201.657 | 49.3761 | 0.9952 | 4 | 2 | 25 | 64.08 |
CC1NC(C=C)C2=C1N=C(CN)S2 | C=CC1NC(C)c2nc(CN)sc21 | false | CCC1CC2C(C)CC(CC)C2C1 | c1nc2c(s1)CNC2 | 195.291 | 54.4941 | 1.4931 | 4 | 2 | 26 | 50.94 |
COC1=NN(C)C(=S)NC(=C)C1=C | C=C1NC(=S)N(C)N=C(OC)C1=C | false | CCC1CC(C)C(C)CC(C)C1C | C=C1C=NNC(=S)NC1=C | 197.263 | 56.2207 | 0.8361 | 3 | 1 | 24 | 36.86 |
CNC(=S)N1CCC(N)C(C=C)=N1 | C=CC1=NN(C(=S)NC)CCC1N | false | CCC(C)C1CCC(C)C(CC)C1 | C1=NNCCC1 | 198.295 | 58.5881 | 0.0657 | 3 | 2 | 27 | 53.65 |
NC1=C(OC=C1)C=CC1=CC=CS1 | Nc1ccoc1C=Cc1cccs1 | false | CC1CCCC1CCC1CCCC1 | C(=Cc1cccs1)c1ccco1 | 191.255 | 56.3674 | 3.0937 | 3 | 1 | 22 | 39.16 |
CON=C(C)C(=O)S(=O)(=O)CC=C | C=CCS(=O)(=O)C(=O)C(C)=NOC | false | CCCC(C)C(C)C(C)(C)CCC | 205.235 | 49.1088 | 0.1361 | 5 | 0 | 24 | 72.8 | |
COC(=CCO)C1CCNS1(=O)=O | COC(=CCO)C1CCNS1(=O)=O | true | CCCC(CC)C1CCCC1(C)C | O=S1(=O)CCCN1 | 207.251 | 47.5053 | -0.7993 | 4 | 2 | 26 | 75.63 |
NS(=O)(=O)N1NCC(=C)C(C=O)=C1 | C=C1CNN(S(N)(=O)=O)C=C1C=O | false | CCC1CC(C(C)(C)C)CCC1C | C=C1C=CNNC1 | 203.223 | 46.2359 | -1.3509 | 4 | 2 | 22 | 92.5 |
CC(C)(CCS(=O)(=O)NO)C(N)=N | CC(C)(CCS(=O)(=O)NO)C(=N)N | false | CCC(C)(C)CCC(C)(C)C(C)C | 209.271 | 49.0211 | -0.35273 | 4 | 4 | 28 | 116.27 | |
CNC1=C(Cl)C(=CN1)N1C=CC=N1 | CNc1[nH]cc(-n2cccn2)c1Cl | false | CCC1CCC(C2CCCC2)C1C | c1cnn(-c2cc[nH]c2)c1 | 196.641 | 52.4714 | 1.8955 | 3 | 2 | 22 | 45.64 |
CCC(=CS(O)(=O)=O)C(C)(O)C#C | C#CC(C)(O)C(=CS(=O)(=O)O)CC | false | CCC(CC(C)(C)C)C(C)(C)CC | 204.247 | 49.3794 | 0.5523 | 3 | 2 | 25 | 74.6 | |
CC(O)C=C1CC=NNCS1(=O)=O | CC(O)C=C1CC=NNCS1(=O)=O | true | CC(C)CC1CCCCCC1(C)C | C=C1CC=NNCS1(=O)=O | 204.251 | 49.7953 | -0.3975 | 5 | 2 | 25 | 78.76 |
CC1CC2=C(SN=N2)C(=N)N(C)O1 | CC1Cc2nnsc2C(=N)N(C)O1 | false | CC1CC(C)C(C)C2CCCC2C1 | N=C1NOCCc2nnsc21 | 198.251 | 48.7517 | 0.67147 | 5 | 1 | 23 | 62.1 |
CNC(=S)N1C=COCC11CC1N | CNC(=S)N1C=COCC12CC2N | false | CCC(C)C1CCCCC12CC2C | C1=COCC2(CC2)N1 | 199.279 | 53.9121 | -0.2361 | 3 | 2 | 26 | 50.52 |
N#CC1(COC2=CC=NS2)CNC1 | N#CC1(COc2ccns2)CNC1 | false | CCC1(CCC2CCCC2)CCC1 | c1cc(OCC2CNC2)sn1 | 195.247 | 48.5247 | 0.63508 | 5 | 1 | 22 | 57.94 |
CNN=C(OC1COS1(=O)=O)C=C | C=CC(=NNC)OC1COS1(=O)=O | false | CCCC(CC)CC1CCC1(C)C | O=S1(=O)CCO1 | 206.223 | 46.4365 | -0.592 | 6 | 1 | 23 | 76.99 |
CC1C=COC1CC1=NOC=C1Cl | CC1C=COC1Cc1nocc1Cl | false | CC1CCCC1CC1CCCC1C | C1=COC(Cc2ccon2)C1 | 199.637 | 48.394 | 2.4191 | 3 | 0 | 23 | 35.26 |
COC1C(OC=C1S(N)(=O)=O)=NN | COC1C(S(N)(=O)=O)=COC1=NN | false | CCC1CCC(C(C)(C)C)C1CC | N=C1CC=CO1 | 207.211 | 44.6946 | -1.5663 | 6 | 2 | 22 | 117 |
CC1C(N)C=NN1S(=O)(=O)C(O)=O | CC1C(N)C=NN1S(=O)(=O)C(=O)O | false | CC1CCC(C(C)(C)C(C)C)C1C | C1=NNCC1 | 207.211 | 44.713 | -0.9886 | 5 | 2 | 22 | 113.06 |
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