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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CCC1(CS(=O)(=O)C=C)COC1 | C=CCC1(CS(=O)(=O)C=C)COC1 | true | CCCC1(CC(C)(C)CC)CCC1 | C1COC1 | 202.275 | 52.0498 | 1.1374 | 3 | 0 | 27 | 43.37 |
CCCCC1=C2N=C(C)SC2=NN1 | CCCCc1[nH]nc2sc(C)nc12 | false | CCCCC1CCC2CC(C)CC12 | c1nc2c[nH]nc2s1 | 195.291 | 55.1147 | 2.67042 | 3 | 1 | 26 | 41.57 |
CC1CC(O)C(C1)N=C1NC=CS1 | CC1CC(O)C(N=c2[nH]ccs2)C1 | false | CC1CC(C)C(CC2CCCC2)C1 | c1csc(=NC2CCCC2)[nH]1 | 198.291 | 52.4255 | 1.1363 | 3 | 2 | 27 | 48.38 |
C=C1CC2CC3=CSN=C3CC1O2 | C=C1CC2Cc3csnc3CC1O2 | false | CC1CC2CC1CC1CCCC1C2 | C=C1CC2Cc3csnc3CC1O2 | 193.271 | 51.94 | 1.9554 | 3 | 0 | 24 | 22.12 |
OCC1NC2CC2S(=O)(=O)C11CC1 | O=S1(=O)C2CC2NC(CO)C12CC2 | false | CCC1CC2CC2C(C)(C)C12CC2 | O=S1(=O)C2CC2NCC12CC2 | 203.263 | 47.0873 | -0.9612 | 4 | 2 | 26 | 66.4 |
CNC(=S)N(OCC=O)C(=C)C=C | C=CC(=C)N(OCC=O)C(=S)NC | false | CCCCC(C(C)CC)C(C)CC | 200.263 | 54.8497 | 0.6229 | 3 | 1 | 25 | 41.57 | |
C=CC(NN=C)C#CC1=CSC=C1 | C=CC(C#Cc1ccsc1)NN=C | false | CCCC(CC)CCC1CCCC1 | c1ccsc1 | 190.271 | 57.8667 | 1.8594 | 3 | 1 | 23 | 24.39 |
CC=NN=CC1(C)CCS(=O)(=O)O1 | CC=NN=CC1(C)CCS(=O)(=O)O1 | true | CCCCCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCO1 | 204.251 | 50.5518 | 0.5717 | 5 | 0 | 25 | 68.09 |
CC1NS(=O)(=O)C2=CN=CNC=C12 | CC1NS(=O)(=O)C2=CN=CNC=C21 | false | CC1CC(C)(C)C2CCCCCC12 | O=S1(=O)NCC2=CNC=NC=C21 | 199.235 | 49.3112 | -0.3353 | 4 | 2 | 22 | 70.56 |
CC(=C)C1=C(N)C(Cl)=C(C#N)N1O | C=C(C)c1c(N)c(Cl)c(C#N)n1O | false | CCC1C(C)C(C)C(C(C)C)C1C | c1cc[nH]c1 | 197.625 | 50.4619 | 1.86578 | 4 | 2 | 21 | 74.97 |
O=S1(=O)OC2C=CCC2C=C1C#C | C#CC1=CC2CC=CC2OS1(=O)=O | false | CCC1CC2CCCC2CC1(C)C | O=S1(=O)C=CC2CC=CC2O1 | 196.227 | 47.9558 | 0.8082 | 3 | 0 | 21 | 43.37 |
NC1C2CNC3=C(SC(=O)O3)C1N2 | NC1C2CNc3oc(=O)sc3C1N2 | false | CC1CC2CCC3CC(C3C)C2C1 | O=c1oc2c(s1)C1CC(CN2)N1 | 199.235 | 48.9848 | -0.533 | 6 | 3 | 22 | 80.29 |
O=CC#CC1=CSC2=C1C1CC2N1 | O=CC#Cc1csc2c1C1CC2N1 | false | CCCCC1CCC2C3CC(C3)C12 | c1cc2c(s1)C1CC2N1 | 189.239 | 50.4957 | 1.3876 | 3 | 1 | 20 | 29.1 |
CC(C)(C)NC(=S)N1CCC(O)C1 | CC(C)(C)NC(=S)N1CCC(O)C1 | true | CC1CCC(C(C)CC(C)(C)C)C1 | C1CCNC1 | 202.323 | 57.6835 | 0.726 | 2 | 2 | 31 | 35.5 |
CN1C=C2CCC2=C1NS(C)(=O)=O | Cn1cc2c(c1NS(C)(=O)=O)CC2 | false | CC1CC2CCC2C1CC(C)(C)C | c1[nH]cc2c1CC2 | 200.263 | 51.2875 | 0.4952 | 3 | 1 | 25 | 51.1 |
CC1=C2CN=CNN2S(=O)(=O)C1=C | C=C1C(C)=C2CN=CNN2S1(=O)=O | false | CC1C2CCCCC2C(C)(C)C1C | C=C1C=C2CN=CNN2S1(=O)=O | 199.235 | 49.0935 | -0.034 | 4 | 1 | 22 | 61.77 |
OC(C=C)S(=O)(=O)NC1=CC=CO1 | C=CC(O)S(=O)(=O)Nc1ccco1 | false | CCC(C)C(C)(C)CC1CCCC1 | c1ccoc1 | 203.219 | 47.4543 | 0.5257 | 4 | 2 | 22 | 79.54 |
CC=CC(NC1=NSC(N)=C1)C=C | C=CC(C=CC)Nc1cc(N)sn1 | false | CCCC(CC)CC1CCC(C)C1 | c1cnsc1 | 195.291 | 58.9481 | 2.2679 | 4 | 2 | 26 | 50.94 |
CCCC1CCC(=N)N1NC(N)=S | CCCC1CCC(=N)N1NC(N)=S | true | CCCC1CCC(C)C1CC(C)C | N=C1CCCN1 | 200.311 | 57.4168 | 0.97637 | 2 | 3 | 29 | 65.14 |
COS(=O)(=O)C1(CC=C)OC1CO | C=CCC1(S(=O)(=O)OC)OC1CO | false | CCCC1(C(C)(C)CC)CC1CC | C1CO1 | 208.235 | 45.4326 | -0.3739 | 5 | 1 | 25 | 76.13 |
CC=CCC1OCC(C)CS1(=O)=O | CC=CCC1OCC(C)CS1(=O)=O | true | CCCCC1CCC(C)CC1(C)C | O=S1(=O)CCCOC1 | 204.291 | 52.1218 | 1.3598 | 3 | 0 | 29 | 43.37 |
CC1=C(SC=C1)N=C(N)C(=C)C=O | C=C(C=O)C(N)=Nc1sccc1C | false | CCC(C)C(C)CC1CCCC1C | c1ccsc1 | 194.259 | 55.5424 | 1.80032 | 3 | 1 | 23 | 55.45 |
ON=C1C2NC(C3OCC23)S1(=O)=O | O=S1(=O)C(=NO)C2NC1C1OCC21 | false | CCC1C2CC(C3CCC23)C1(C)C | N=C1C2NC(C3OCC23)S1(=O)=O | 204.207 | 42.083 | -1.4846 | 6 | 2 | 21 | 87.99 |
NC1CN2C=CSC2=NS(=O)(=O)C1 | NC1CN2C=CSC2=NS(=O)(=O)C1 | true | CC1CC2CCCC2CC(C)(C)C1 | O=S1(=O)CCCN2C=CSC2=N1 | 219.291 | 52.6342 | -0.4669 | 5 | 1 | 22 | 75.76 |
CC1ON=C2N=C3SC=NN3CC12 | CC1ON=C2N=C3SC=NN3CC21 | false | CC1CCC2CC3CCCC3CC12 | C1=NN2CC3CON=C3N=C2S1 | 196.235 | 51.696 | 0.6965 | 6 | 0 | 21 | 49.55 |
CC(=O)C1(CC#C)CN1NC(N)=S | C#CCC1(C(C)=O)CN1NC(N)=S | false | CCCC1(C(C)C)CC1CC(C)C | C1CN1 | 197.263 | 53.4891 | -0.5987 | 3 | 2 | 24 | 58.13 |
COC1=CC2=C(S1)C1OC2C2CC12 | COc1cc2c(s1)C1OC2C2CC12 | false | CCC1CC2C(C1)C1CC2C2CC12 | c1cc2c(s1)C1OC2C2CC12 | 194.255 | 49.035 | 2.5188 | 3 | 0 | 23 | 18.46 |
CS(=O)(=O)COC1COCC1C#N | CS(=O)(=O)COC1COCC1C#N | true | CCC1CCCC1CCC(C)(C)C | C1CCOC1 | 205.235 | 44.5058 | -0.45632 | 5 | 0 | 24 | 76.39 |
CC1CC1N1C(=S)NC2CC12C#C | C#CC12CC1NC(=S)N2C1CC1C | false | CCC12CC1CC(C)C2C1CC1C | S=C1NC2CC2N1C1CC1 | 192.287 | 55.1107 | 0.7292 | 1 | 1 | 25 | 15.27 |
NC(=S)N(C=N)C1C2CC(N2)C1O | N=CN(C(N)=S)C1C2CC(N2)C1O | false | CCC(C(C)C)C1C2CC(C2)C1C | C1CC2CC1N2 | 200.267 | 52.5316 | -1.38733 | 4 | 4 | 25 | 85.37 |
CC=C1CCS(=O)(=O)C1(C)OC=C | C=COC1(C)C(=CC)CCS1(=O)=O | false | CCCC1(C)C(CC)CCC1(C)C | C=C1CCS(=O)(=O)C1 | 202.275 | 51.8478 | 1.6275 | 3 | 0 | 27 | 43.37 |
CC=C1C2NC3CC2OS(=O)(=O)C13 | CC=C1C2NC3CC2OS(=O)(=O)C13 | true | CCC1C2CC3CC2CC(C)(C)C31 | C=C1C2NC3CC2OS(=O)(=O)C13 | 201.247 | 46.6665 | -0.226 | 4 | 1 | 24 | 55.4 |
CNS(=O)(=O)C1=C(C)OCC(N)C1 | CNS(=O)(=O)C1=C(C)OCC(N)C1 | true | CCC(C)(C)C1CC(C)CCC1C | C1=COCCC1 | 206.267 | 49.2239 | -0.4853 | 4 | 2 | 27 | 81.42 |
NN=CC#CC1NS(=O)(=O)C2NC12 | NN=CC#CC1NS(=O)(=O)C2NC12 | true | CCCCCC1CC(C)(C)C2CC12 | O=S1(=O)NCC2NC21 | 200.223 | 47.0106 | -2.4662 | 5 | 3 | 21 | 106.49 |
CCN1SC=C(Cl)C1=NNCCO | CCn1scc(Cl)c1=NNCCO | false | CCCCCC1C(C)CCC1CC | N=c1ccs[nH]1 | 221.713 | 53.6445 | 0.6205 | 5 | 2 | 25 | 49.55 |
CN1OC=NN=C1CC1=CSC=N1 | CN1OC=NN=C1Cc1cscn1 | false | CC1CCCCC1CC1CCCC1 | C1=NN=C(Cc2cscn2)NO1 | 196.235 | 50.593 | 0.9044 | 6 | 0 | 21 | 50.08 |
CC1=C(C=C)N=CC2=C1C(O)=CS2 | C=Cc1ncc2scc(O)c2c1C | false | CCC1CCC2CCC(C)C2C1C | c1cc2ccsc2cn1 | 191.255 | 56.1128 | 2.95332 | 3 | 1 | 22 | 33.12 |
CN1CC(CCC2=CSC=N2)N=C1 | CN1C=NC(CCc2cscn2)C1 | false | CC1CCC(CCC2CCCC2)C1 | C1=NC(CCc2cscn2)CN1 | 195.291 | 55.345 | 1.418 | 4 | 0 | 26 | 28.49 |
O=C1C2CC2N2C3CC(N12)S3(=O)=O | O=C1C2CC2N2C3CC(N12)S3(=O)=O | true | CC1C2CC2C2C1C1CC2C1(C)C | O=C1C2CC2N2C3CC(N12)S3(=O)=O | 200.219 | 41.6928 | -1.0816 | 4 | 0 | 21 | 57.69 |
CN1C(=S)N(O)C2C1=NNCC2=C | C=C1CNN=C2C1N(O)C(=S)N2C | false | CC1CCCC2C(C)C(C)C(C)C12 | C=C1CNN=C2NC(=S)NC12 | 198.251 | 52.3522 | -0.2506 | 4 | 2 | 23 | 51.1 |
CNCCN1OC=C(Cl)C1=NC=N | CNCCn1occ(Cl)c1=NC=N | false | CCCCC1CCC(C)C1CCC | N=c1cco[nH]1 | 202.645 | 49.9814 | 0.46167 | 4 | 2 | 24 | 66.31 |
S=C1NCC2C3CC3CN2C(=S)N1 | S=C1NCC2C3CC3CN2C(=S)N1 | true | CC1CCC2C(CC3CC32)C(C)C1 | S=C1NCC2C3CC3CN2C(=S)N1 | 213.331 | 58.4254 | 0.0693 | 2 | 2 | 24 | 27.3 |
CN(N=C)C1C=C(C)N(C)S1(=O)=O | C=NN(C)C1C=C(C)N(C)S1(=O)=O | false | CCC(C)C1CC(C)C(C)C1(C)C | O=S1(=O)CC=CN1 | 203.267 | 51.5398 | 0.0389 | 4 | 0 | 26 | 52.98 |
CCC1N(OS(=O)(=O)NC1=C)C=N | C=C1NS(=O)(=O)ON(C=N)C1CC | false | CCC1CC(C)(C)CC(C)C1CC | C=C1CNOS(=O)(=O)N1 | 205.239 | 46.9822 | -0.03263 | 4 | 2 | 24 | 82.49 |
CC12CC(C)(C1)CONC(=S)NC2 | CC12CNC(=S)NOCC(C)(C1)C2 | false | CC1CCCC2(C)CC(C)(CC1)C2 | S=C1NCC2CC(CON1)C2 | 200.307 | 55.1364 | 1.2021 | 2 | 2 | 29 | 33.29 |
CC=CC(C1CNN=C1)S(N)(=O)=O | CC=CC(C1C=NNC1)S(N)(=O)=O | false | CCCC(C1CCCC1)C(C)(C)C | C1=NNCC1 | 203.267 | 51.6939 | -0.5752 | 4 | 2 | 26 | 84.55 |
CCC#CCC1=C(SN=C1)C(C)=O | CCC#CCc1cnsc1C(C)=O | false | CCCCCC1CCCC1C(C)C | c1cnsc1 | 193.271 | 53.8895 | 2.3016 | 3 | 0 | 24 | 29.96 |
C=C1OC=CC2C3C12CCS3(=O)=O | C=C1OC=CC2C3C12CCS3(=O)=O | true | CC1CCCC2C3C(C)(C)CCC123 | C=C1OC=CC2C3C12CCS3(=O)=O | 198.243 | 47.4798 | 0.8473 | 3 | 0 | 23 | 43.37 |
NC1CC1C1=NN(C=C)C(N)=C1Cl | C=Cn1nc(C2CC2N)c(Cl)c1N | false | CCC1CC(C2CC2C)C(C)C1C | c1cc(C2CC2)n[nH]1 | 198.657 | 53.3698 | 1.0338 | 4 | 2 | 24 | 69.86 |
CC1(N)C2CCC(O2)C2=C1C=CS2 | CC1(N)c2ccsc2C2CCC1O2 | false | CC1(C)C2CCC(C2)C2CCCC21 | c1cc2c(s1)C1CCC(C2)O1 | 195.287 | 52.7064 | 2.1557 | 3 | 1 | 26 | 35.25 |
C=CC12CS(=O)(=O)CCN1CC2=O | C=CC12CS(=O)(=O)CCN1CC2=O | true | CCC12CC(C)(C)CCC1CC2C | O=C1CN2CCS(=O)(=O)CC12 | 201.247 | 48.1618 | -0.7757 | 4 | 0 | 24 | 54.45 |
CC1=C(CN(C=N)C(=S)NC1)C=C | C=CC1=C(C)CNC(=S)N(C=N)C1 | false | CCC1CC(CC)C(C)CCC1C | S=C1NCC=CCN1 | 195.291 | 58.9874 | 1.28607 | 2 | 2 | 26 | 39.12 |
CCC1NC(C=NNC(N)=S)C1C | CCC1NC(C=NNC(N)=S)C1C | true | CCC1CC(CCCC(C)C)C1C | C1CNC1 | 200.311 | 58.5798 | 0.1919 | 3 | 3 | 29 | 62.44 |
OC(=O)C=CC1=C2CNN=C2SN1 | O=C(O)C=CC1=C2CNN=C2SN1 | false | CC(C)CCC1CCC2CCCC21 | C1=C2CNN=C2SN1 | 197.219 | 49.9662 | 0.0494 | 5 | 3 | 20 | 73.72 |
CNC1=CN2N(C)C(=S)NCC2=C1 | CNc1cc2n(c1)N(C)C(=S)NC2 | false | CCC1CC2CCC(C)C(C)C2C1 | S=C1NCc2cccn2N1 | 196.279 | 57.5574 | 0.4857 | 3 | 2 | 25 | 32.23 |
OCC(=CO)C1=CC(CC=C)=CS1 | C=CCc1csc(C(=CO)CO)c1 | false | CCCC1CCC(C(CC)CC)C1 | c1ccsc1 | 196.271 | 55.9116 | 2.3678 | 3 | 2 | 25 | 40.46 |
OC1=C(CC23CC(C2)CN3)SC=N1 | Oc1ncsc1CC12CC(CN1)C2 | false | CC1CCCC1CC12CCC(C1)C2 | c1ncc(CC23CC(CN2)C3)s1 | 196.275 | 50.9405 | 1.1432 | 4 | 2 | 25 | 45.15 |
CC1CC2C3CC(=C)C1C2S3(=O)=O | C=C1CC2C3CC(C)C1C3S2(=O)=O | false | CC1CC2C3CC(C)C1C2C3(C)C | C=C1CC2C3CCC1C3S2(=O)=O | 198.287 | 51.0138 | 1.3841 | 2 | 0 | 27 | 34.14 |
CC1=CSC2=C1C=C(NC2=O)C=C | C=Cc1cc2c(C)csc2c(=O)[nH]1 | false | CCC1CC(C)C2CCC(C)C2C1 | O=c1[nH]ccc2ccsc12 | 191.255 | 57.2737 | 2.54102 | 2 | 1 | 22 | 32.86 |
CC(C=O)C(=NO)C1CNS1(=O)=O | CC(C=O)C(=NO)C1CNS1(=O)=O | true | CCC(C)C(CC)C1CCC1(C)C | O=S1(=O)CCN1 | 206.223 | 45.16 | -1.0468 | 5 | 2 | 23 | 95.83 |
CCC(C)C1=CC2=C(S1)N=CC2=C | C=C1C=Nc2sc(C(C)CC)cc21 | false | CCC(C)C1CC2CCC(C)C2C1 | C=C1C=Nc2sccc21 | 191.299 | 60.211 | 3.9907 | 2 | 0 | 26 | 12.36 |
CNC(OC(C)C#N)=CS(N)(=O)=O | CNC(=CS(N)(=O)=O)OC(C)C#N | false | CCC(C)CC(CC)CC(C)(C)C | 205.239 | 46.4099 | -0.77812 | 5 | 2 | 24 | 105.21 | |
CC(CN)(CO)CC1=C(Cl)C=NS1 | CC(CN)(CO)Cc1sncc1Cl | false | CCC(C)(CC)CC1CCCC1C | c1cnsc1 | 220.725 | 55.0752 | 1.2963 | 4 | 2 | 26 | 59.14 |
COCOCC1=C(Cl)C=C(S1)C=C | C=Cc1cc(Cl)c(COCOC)s1 | false | CCCCCC1CC(CC)CC1C | c1ccsc1 | 218.705 | 56.085 | 3.165 | 3 | 0 | 24 | 18.46 |
CC(O)(CO)C(C=C)C1=CN=NS1 | C=CC(c1cnns1)C(C)(O)CO | false | CCC(C1CCCC1)C(C)(C)CC | c1csnn1 | 200.263 | 50.5566 | 0.551 | 5 | 2 | 25 | 66.24 |
CN1C(=O)CC2(CC2O)NNC1=S | CN1C(=O)CC2(CC2O)NNC1=S | true | CC1CCC2(CC(C)C1C)CC2C | O=C1CC2(CC2)NNC(=S)N1 | 201.251 | 49.6112 | -1.269 | 4 | 3 | 24 | 64.6 |
CC(=NN)N1SC2=C(COC2)C1=O | CC(=NN)n1sc2c(c1=O)COC2 | false | CCC(C)C1CC2CCCC2C1C | O=c1[nH]sc2c1COC2 | 199.235 | 49.7664 | 0.0802 | 6 | 1 | 22 | 69.61 |
O=CC1=CC2=C(CC=C(O2)C=O)S1 | O=CC1=CCc2sc(C=O)cc2O1 | false | CCC1CCC2CC(CC)CC2C1 | C1=COc2ccsc2C1 | 194.211 | 48.1855 | 1.5783 | 4 | 0 | 19 | 43.37 |
CCS(=O)(=O)NC1=C(O)C=CN1O | CCS(=O)(=O)Nc1c(O)ccn1O | false | CCC(C)(C)CC1C(C)CCC1C | c1cc[nH]c1 | 206.223 | 46.3648 | 0.1926 | 5 | 3 | 23 | 91.56 |
CC(=C)N(C(N)=S)C(C)(C=O)C#N | C=C(C)N(C(N)=S)C(C)(C#N)C=O | false | CCC(C)(CC)C(C(C)C)C(C)C | 197.263 | 53.5204 | 0.54678 | 3 | 1 | 24 | 70.12 | |
CC1NC(C=C)C1C1=NSC(N)=N1 | C=CC1NC(C)C1c1nsc(N)n1 | false | CCC1CC(C)C1C1CCC(C)C1 | c1nc(C2CNC2)ns1 | 196.279 | 53.6451 | 0.7502 | 5 | 2 | 25 | 63.83 |
CC1=CC23NC1C(C=C2C)S3(=O)=O | CC1=CC23NC1C(C=C2C)S3(=O)=O | true | CC1CC23CC1C(CC2C)C3(C)C | O=S1(=O)C2C=CC13C=CC2N3 | 197.259 | 49.8765 | 0.3577 | 3 | 1 | 24 | 46.17 |
CNS(=O)(=O)C1CCOC(=C)C1=C | C=C1OCCC(S(=O)(=O)NC)C1=C | false | CCC(C)(C)C1CCCC(C)C1C | C=C1CCCOC1=C | 203.263 | 50.6165 | 0.3944 | 3 | 1 | 26 | 55.4 |
CC1C(C)N1C(=S)NC1=CSN=C1 | CC1C(C)N1C(=S)Nc1cnsc1 | false | CC(CC1CCCC1)C1C(C)C1C | S=C(Nc1cnsc1)N1CC1 | 213.331 | 59.0977 | 1.9325 | 3 | 1 | 24 | 27.93 |
OCS(=O)(=O)C1C2CN2C2CC12O | O=S(=O)(CO)C1C2CN2C2CC21O | false | CCC(C)(C)C1C2CC2C2CC21C | C1C2CC2N2CC12 | 205.235 | 43.6424 | -2.0792 | 5 | 2 | 24 | 77.61 |
CCN(C)C1=NSC2=C1OCCN2 | CCN(C)c1nsc2c1OCCN2 | false | CCC(C)C1CCC2CCCCC21 | c1nsc2c1OCCN2 | 199.279 | 55.0427 | 1.4035 | 5 | 1 | 26 | 37.39 |
CC(C=CC1CO1)C1=CNC=C1Cl | CC(C=CC1CO1)c1c[nH]cc1Cl | false | CC1CCCC1C(C)CCC1CC1 | C(=CC1CO1)Cc1cc[nH]c1 | 197.665 | 53.0977 | 2.7266 | 1 | 1 | 25 | 28.32 |
NC1CC2CC3C4NC(=S)NC34C12 | NC1CC2CC3C4NC(=S)NC34C12 | true | CC1CC2C3CC4CC(C)C4C23C1 | S=C1NC2C3CC4CCC4C32N1 | 195.291 | 53.0678 | -0.4316 | 2 | 3 | 26 | 50.08 |
CS(=O)(=O)C(=O)OC=C1CN=CN1 | CS(=O)(=O)C(=O)OC=C1CN=CN1 | true | CC(CCC1CCCC1)C(C)(C)C | C=C1CN=CN1 | 204.207 | 45.9025 | -0.3595 | 6 | 1 | 21 | 84.83 |
S=C1NCCC2CC2(CNN1)C#C | C#CC12CNNC(=S)NCCC1C2 | false | CCC12CCCC(C)CCCC1C2 | S=C1NCCC2CC2CNN1 | 195.291 | 55.7291 | -0.0017 | 2 | 3 | 26 | 36.09 |
C=C1N=CNNC(CC#N)S1(=O)=O | C=C1N=CNNC(CC#N)S1(=O)=O | true | CCCC1CCCCC(C)C1(C)C | C=C1N=CNNCS1(=O)=O | 200.223 | 46.8412 | -0.75172 | 6 | 2 | 21 | 94.35 |
CC1(N)C2COS(=O)(=O)C3OC3C12 | CC1(N)C2COS(=O)(=O)C3OC3C21 | false | CC1(C)CCC2C(C3CC31)C2(C)C | O=S1(=O)OCC2CC2C2OC21 | 205.235 | 43.1052 | -0.9653 | 5 | 1 | 24 | 81.92 |
CN(C)C(=S)N1CC1CC(=O)NO | CN(C)C(=S)N1CC1CC(=O)NO | true | CCC(C)CC1CC1C(C)C(C)C | C1CN1 | 203.267 | 51.3252 | -0.5874 | 3 | 2 | 26 | 55.58 |
CC1CN1C=NS(=O)(=O)CN=CN | CC1CN1C=NS(=O)(=O)CN=CN | true | CCCCC(C)(C)CCC1CC1C | C1CN1 | 204.255 | 51.1262 | -1.0069 | 3 | 1 | 25 | 87.89 |
C1OC1C1C2C=CC1C1=C2SC=N1 | C1=CC2c3scnc3C1C2C1CO1 | false | C1CC2C(C1)C1CCC2C1C1CC1 | C1=CC2c3scnc3C1C2C1CO1 | 191.255 | 49.966 | 1.9087 | 3 | 0 | 22 | 25.42 |
OC1CC(=C)CC(=O)C2=CSN=C12 | C=C1CC(=O)c2csnc2C(O)C1 | false | CC1CC(C)C2CCCC2C(C)C1 | C=C1CCc2nscc2C(=O)C1 | 195.243 | 49.7783 | 1.7092 | 4 | 1 | 22 | 50.19 |
CC=CC1NNC(=S)NCC1C#C | C#CC1CNC(=S)NNC1C=CC | false | CCCC1CCC(C)CCC1CC | S=C1NCCCNN1 | 195.291 | 57.7971 | 0.1628 | 2 | 3 | 26 | 36.09 |
CC1=NN=COC2=C(N=CS2)C1N | CC1=NN=COc2scnc2C1N | false | CC1CCCCC2CCCC2C1C | C1=NN=COc2scnc2C1 | 196.235 | 51.2714 | 0.9395 | 6 | 1 | 21 | 72.86 |
CCC1=NSC(CCCNC=N)=N1 | CCc1nsc(CCCNC=N)n1 | false | CCCCCCC1CCC(CC)C1 | c1ncsn1 | 198.295 | 54.3944 | 1.22977 | 4 | 2 | 27 | 61.66 |
CN1C=C2CCS(=O)(=O)COC2=C1 | Cn1cc2c(c1)OCS(=O)(=O)CC2 | false | CC1CC2CCC(C)(C)CCC2C1 | O=S1(=O)CCc2c[nH]cc2OC1 | 201.247 | 48.3988 | 0.3323 | 4 | 0 | 24 | 48.3 |
CC12CC1NCC(N2)=CS(C)(=O)=O | CC12CC1NCC(=CS(C)(=O)=O)N2 | false | CC(C)(C)CC1CCC2CC2(C)C1 | C=C1CNC2CC2N1 | 202.279 | 50.8752 | -0.4038 | 4 | 2 | 27 | 58.2 |
CCCN1C(C)C(CS1(=O)=O)C#C | C#CC1CS(=O)(=O)N(CCC)C1C | false | CCCC1C(C)C(CC)CC1(C)C | O=S1(=O)CCCN1 | 201.291 | 52.5688 | 0.6797 | 2 | 0 | 28 | 37.38 |
CC(=O)NNC1=C(C=CS1)C1CN1 | CC(=O)NNc1sccc1C1CN1 | false | CC(C)CCC1CCCC1C1CC1 | c1cc(C2CN2)cs1 | 197.263 | 52.5021 | 0.8554 | 4 | 3 | 24 | 63.07 |
OC12CC1S(=O)(=O)CC21CCCO1 | O=S1(=O)CC2(CCCO2)C2(O)CC21 | false | CC1(C)CC2(CCCC2)C2(C)CC12 | O=S1(=O)CC2(CCCO2)C2CC21 | 204.247 | 45.0586 | -0.5326 | 4 | 1 | 25 | 63.6 |
O=S1(=O)C2CNCC3C(N2)C13C#C | C#CC12C3CNCC(NC31)S2(=O)=O | false | CCC12C3CCCC(CC31)C2(C)C | O=S1(=O)C2CNCC3C(N2)C31 | 198.247 | 47.5552 | -1.6959 | 4 | 2 | 23 | 58.2 |
CCC(=C)OS(=O)(=O)C(=O)C(C)C | C=C(CC)OS(=O)(=O)C(=O)C(C)C | false | CCC(C)CC(C)(C)C(C)C(C)C | 206.263 | 49.2808 | 1.4391 | 4 | 0 | 27 | 60.44 | |
CNC(=S)N1OCCC1CC(C)=O | CNC(=S)N1OCCC1CC(C)=O | true | CCC(C)C1CCCC1CC(C)C | C1CNOC1 | 202.279 | 53.1517 | 0.4757 | 3 | 1 | 27 | 41.57 |
CC1=C(C(O)C(=C)O1)S(=O)(=O)C=C | C=CS(=O)(=O)C1=C(C)OC(=C)C1O | false | CCC(C)(C)C1C(C)CC(C)C1C | C=C1CC=CO1 | 202.231 | 48.0486 | 0.681 | 4 | 1 | 23 | 63.6 |
CC1CN(NC2=CN=CS2)C(=N)C1 | CC1CC(=N)N(Nc2cncs2)C1 | false | CC1CC(C)C(CC2CCCC2)C1 | N=C1CCCN1Nc1cncs1 | 196.279 | 53.9504 | 1.78907 | 4 | 2 | 25 | 52.01 |
CC1CN2C3C4OS(=O)(=O)C4C2C13 | CC1CN2C3C4OS(=O)(=O)C4C2C13 | true | CC1CC2C3C4CC(C)(C)C4C2C13 | O=S1(=O)OC2C3C4CCN3C4C21 | 201.247 | 44.5168 | -0.5841 | 4 | 0 | 24 | 46.61 |
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