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=C)C(N)S(N)(=O)=O | C=CC(C)C(N)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 164.23 | 40.4436 | -0.6182 | 3 | 2 | 22 | 86.18 | |
C=CN1C(=S)NC=NC1=C | C=CN1C(=C)N=CNC1=S | false | CCC1C(C)CCCC1C | C=C1N=CNC(=S)N1 | 153.21 | 45.4017 | 0.8195 | 2 | 1 | 17 | 27.63 |
C1OC2=C(C=NS2)C2NC12 | c1nsc2c1C1NC1CO2 | false | C1CC2CCC3CC3C2C1 | c1nsc2c1C1NC1CO2 | 154.194 | 37.2737 | 0.5484 | 4 | 1 | 16 | 44.06 |
O=S1(=O)CCCC11CCO1 | O=S1(=O)CCCC12CCO2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)CCCC12CCO2 | 162.21 | 36.3208 | 0.3116 | 3 | 0 | 20 | 43.37 |
CNC1=C(C)SC(N)=C1Cl | CNc1c(C)sc(N)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 176.672 | 48.0251 | 2.33382 | 3 | 2 | 19 | 38.05 |
ClC1=CC=C2CCC2=C1Cl | Clc1ccc2c(c1Cl)CC2 | false | CC1CCC2CCC2C1C | c1ccc2c(c1)CC2 | 173.042 | 43.87 | 3.092 | 0 | 0 | 16 | 0 |
CC(O)C(C)=CNC(N)=S | CC(=CNC(N)=S)C(C)O | false | CC(C)CCC(C)C(C)C | 160.242 | 45.3589 | 0.1042 | 2 | 3 | 22 | 58.28 | |
COC1=C(N)SC(C)=C1O | COc1c(N)sc(C)c1O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 159.21 | 41.6852 | 1.35292 | 4 | 2 | 19 | 55.48 |
CCCNC1=CC(C)=CS1 | CCCNc1cc(C)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.266 | 47.8367 | 2.87842 | 2 | 1 | 23 | 12.03 |
C=CC1C2CCNC(=S)N12 | C=CC1C2CCNC(=S)N12 | true | CCC1C2CCCC(C)C12 | S=C1NCCC2CN12 | 154.238 | 44.8297 | 0.5034 | 1 | 1 | 20 | 15.04 |
C1OC=NN=C2SNC=C12 | C1=NN=C2SNC=C2CO1 | false | C1CCC2CCCC2CC1 | C1=NN=C2SNC=C2CO1 | 155.182 | 40.6887 | 0.4937 | 5 | 1 | 15 | 45.98 |
OCC(=O)C1=CC(Cl)=CN1 | O=C(CO)c1cc(Cl)c[nH]1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 159.572 | 37.219 | 0.8431 | 2 | 2 | 16 | 53.09 |
OC1=CC(Cl)=CC(=O)C=N1 | O=c1cnc(O)cc(Cl)c1 | false | CC1CCC(C)CC(C)C1 | O=c1ccccnc1 | 157.556 | 37.1818 | 0.8008 | 3 | 1 | 14 | 50.19 |
CC1=C(C#C)N(O)SC1=O | C#Cc1c(C)c(=O)sn1O | false | CCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 155.178 | 38.4355 | 0.43682 | 4 | 1 | 15 | 42.23 |
CC1(C=NNS1(=O)=O)C#C | C#CC1(C)C=NNS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CC=NN1 | 158.182 | 37.7855 | -0.7029 | 3 | 1 | 16 | 58.53 |
ClC1=COC(C=C)=NC1=N | C=Cc1nc(=N)c(Cl)co1 | false | CCC1CCC(C)C(C)C1 | N=c1ccocn1 | 156.572 | 37.4587 | 1.45047 | 3 | 1 | 15 | 49.88 |
NC(=N)CNC1=CSC=C1 | N=C(N)CNc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 155.226 | 44.7228 | 1.09597 | 3 | 3 | 19 | 61.9 |
O=C1SC2=C(S1)C1CC1C2 | O=c1sc2c(s1)C1CC1C2 | false | CC1CC2CC3CC3C2C1 | O=c1sc2c(s1)C1CC1C2 | 170.258 | 43.018 | 1.8294 | 3 | 0 | 16 | 17.07 |
O=S1(=O)CC2N=CNNC12 | O=S1(=O)CC2N=CNNC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2N=CNNC21 | 161.186 | 36.1262 | -1.7544 | 5 | 2 | 17 | 70.56 |
CCC1(CS(=O)(=O)O1)C#C | C#CC1(CC)CS(=O)(=O)O1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCO1 | 160.194 | 36.7268 | 0.1284 | 3 | 0 | 18 | 43.37 |
COC1=C(Cl)C=C(S1)C#C | C#Cc1cc(Cl)c(OC)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 172.636 | 43.816 | 2.3914 | 2 | 0 | 15 | 9.23 |
COCC1=CSN=C1CN | COCc1csnc1CN | false | CCCC1CCCC1CC | c1cnsc1 | 158.226 | 40.7184 | 0.7482 | 4 | 1 | 20 | 48.14 |
CCOC(=C)C1=NSN=N1 | C=C(OCC)c1nnsn1 | false | CCCC(C)C1CCCC1 | c1nnsn1 | 157.198 | 38.364 | 0.9403 | 5 | 0 | 17 | 47.9 |
CS(=O)(=O)C1N=CN=C1N | CS(=O)(=O)C1N=CN=C1N | true | CC1CCCC1C(C)(C)C | C1=NC=NC1 | 161.186 | 38.7462 | -1.2438 | 5 | 1 | 17 | 84.88 |
C=CS(=O)(=O)NC=NN=C | C=CS(=O)(=O)NC=NN=C | true | CCCCCC(C)(C)CC | 161.186 | 40.2935 | -0.3068 | 4 | 1 | 17 | 70.89 | |
CC1NS(=O)(=O)C=CC=C1 | CC1C=CC=CS(=O)(=O)N1 | false | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CC=CCN1 | 159.21 | 39.7975 | 0.3778 | 2 | 1 | 19 | 46.17 |
CC(C)C1=C(Cl)C(N)=CN1 | CC(C)c1[nH]cc(N)c1Cl | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 158.632 | 44.3041 | 2.3737 | 1 | 2 | 21 | 41.81 |
C=C1NC(=S)N2OCC=C12 | C=c1[nH]c(=S)n2c1=CCO2 | false | CC1CC(C)C2CCCC12 | C=c1[nH]c(=S)n2c1=CCO2 | 154.194 | 40.3007 | -0.82131 | 3 | 1 | 16 | 29.95 |
O=C1SN2C=CN=CC2=C1 | O=c1cc2cnccn2s1 | false | CC1CC2CCCCC2C1 | O=c1cc2cnccn2s1 | 152.178 | 39.339 | 0.756 | 4 | 0 | 14 | 34.37 |
CC(=N)NN=CS(C)(=O)=O | CC(=N)NN=CS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 163.202 | 39.8722 | -0.43893 | 4 | 2 | 19 | 82.38 | |
OC1=C(CC#C)NC=C1Cl | C#CCc1[nH]cc(Cl)c1O | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 155.584 | 40.0045 | 1.5494 | 1 | 2 | 16 | 36.02 |
CNCCN1SC(=O)C=N1 | CNCCn1ncc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cn[nH]s1 | 159.214 | 40.3007 | -0.4758 | 5 | 1 | 19 | 46.92 |
C(CC1=CC=CS1)N1CC1 | c1csc(CCN2CC2)c1 | false | C1CCC(CCC2CC2)C1 | c1csc(CCN2CC2)c1 | 153.25 | 44.463 | 1.6062 | 2 | 0 | 21 | 3.01 |
CC1=CC2=NCCCN2S1 | CC1=CC2=NCCCN2S1 | true | CC1CC2CCCCC2C1 | C1=CC2=NCCCN2S1 | 154.238 | 44.973 | 1.6562 | 3 | 0 | 20 | 15.6 |
C1NC1C#CC1=NSN=C1 | C(#CC1CN1)c1cnsn1 | false | C1CCC(CCC2CC2)C1 | C(#CC1CN1)c1cnsn1 | 151.194 | 38.5777 | -0.1386 | 4 | 1 | 15 | 47.72 |
CC1=C(N)SC2=C1OC=C2 | Cc1c(N)sc2ccoc12 | false | CC1CC2CCCC2C1C | c1cc2sccc2o1 | 153.206 | 43.2404 | 2.38492 | 3 | 1 | 17 | 39.16 |
CCC=NNS(=O)(=O)C=C | C=CS(=O)(=O)NN=CCC | false | CCCCCC(C)(C)CC | 162.214 | 41.0355 | 0.4451 | 3 | 1 | 20 | 58.53 | |
NC1=C(CO)C=C(S1)C=O | Nc1sc(C=O)cc1CO | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 157.194 | 40.0417 | 0.6351 | 4 | 2 | 17 | 63.32 |
C=CC1(CS(=O)(=O)N1)C=C | C=CC1(C=C)CS(=O)(=O)N1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCN1 | 159.21 | 40.0475 | 0.0302 | 2 | 1 | 19 | 46.17 |
O=S1(=O)OCC2=NN=CC12 | O=S1(=O)OCC2=NN=CC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OCC2=NN=CC21 | 160.154 | 34.5868 | -0.8446 | 5 | 0 | 14 | 68.09 |
CC1NC2=C(N=CS2)C1N | CC1Nc2scnc2C1N | false | CC1CC2CCCC2C1C | c1nc2c(s1)NCC2 | 155.226 | 42.1271 | 0.9569 | 4 | 2 | 19 | 50.94 |
O=S1(=O)CC2COC1CO2 | O=S1(=O)CC2COC1CO2 | true | CC1(C)CC2CCC1CC2 | O=S1(=O)CC2COC1CO2 | 164.182 | 33.2668 | -0.8437 | 4 | 0 | 18 | 52.6 |
CCC1=NS(=O)(=O)CN1N | CCC1=NS(=O)(=O)CN1N | true | CCC1CC(C)(C)CC1C | O=S1(=O)CNC=N1 | 163.202 | 37.5392 | -0.7285 | 4 | 1 | 19 | 75.76 |
NN=CC=CCS(N)(=O)=O | NN=CC=CCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 163.202 | 39.7936 | -1.2244 | 4 | 2 | 19 | 98.54 | |
CC=CC1=CC(O)=C(N)S1 | CC=Cc1cc(O)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 155.222 | 45.1042 | 2.069 | 3 | 2 | 19 | 46.25 |
C=CS(=O)(=O)C1=CNC=N1 | C=CS(=O)(=O)c1c[nH]cn1 | false | CCC(C)(C)C1CCCC1 | c1c[nH]cn1 | 158.182 | 35.9705 | 0.3269 | 3 | 1 | 16 | 62.82 |
CC1NC(=S)NC(CN)=C1 | CC1C=C(CN)NC(=S)N1 | false | CCC1CC(C)CC(C)C1 | S=C1NC=CCN1 | 157.242 | 45.4688 | -0.3048 | 2 | 3 | 21 | 50.08 |
COC1=C2CCN2SC1=O | COc1c2n(sc1=O)CC2 | false | CCC1C(C)CC2CCC21 | O=c1cc2n(s1)CC2 | 157.194 | 38.835 | 0.4745 | 4 | 0 | 17 | 31.23 |
OC1=CSC2=C1N=CC2=C | C=C1C=Nc2c(O)csc21 | false | CC1CCC2C(C)CCC12 | C=C1C=Nc2ccsc21 | 151.19 | 43.1698 | 2.1828 | 3 | 1 | 15 | 32.59 |
CC(=N)NC1=CSC(=O)N1 | CC(=N)Nc1csc(=O)[nH]1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 157.198 | 41.9631 | 0.84547 | 3 | 3 | 17 | 68.74 |
CNC(=S)NC=CC#CC | CC#CC=CNC(=S)NC | false | CCCCCCC(C)CC | 154.238 | 47.3834 | 0.6173 | 1 | 2 | 20 | 24.06 | |
CC1=CSC2=C1COCC2 | Cc1csc2c1COCC2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)CCOC2 | 154.234 | 42.416 | 2.12922 | 2 | 0 | 20 | 9.23 |
NC1CC2=CSN=C2C1O | NC1Cc2csnc2C1O | false | CC1CC2CCCC2C1C | c1snc2c1CCC2 | 156.21 | 38.7532 | 0.0599 | 4 | 2 | 18 | 59.14 |
NC1=C2C=C(O)SC2=NN1 | Nc1[nH]nc2sc(O)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2c[nH]nc2s1 | 155.182 | 40.0479 | 0.9122 | 4 | 3 | 15 | 74.93 |
CCC(O)(C=C)S(O)(=O)=O | C=CC(O)(CC)S(=O)(=O)O | false | CCC(C)(CC)C(C)(C)C | 166.198 | 36.9864 | 0.1588 | 3 | 2 | 20 | 74.6 | |
COC1=NC=C2C=CSN12 | COc1ncc2ccsn12 | false | CCC1CCC2CCCC12 | c1cc2cncn2s1 | 154.194 | 39.621 | 1.4044 | 4 | 0 | 16 | 26.53 |
CC1(C)CCNS(=O)(=O)C1 | CC1(C)CCNS(=O)(=O)C1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)CCCCN1 | 163.242 | 40.1875 | 0.3357 | 2 | 1 | 23 | 46.17 |
N=C1SNC=C1C#CC=O | N=c1s[nH]cc1C#CC=O | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 152.178 | 37.4664 | 0.10607 | 3 | 2 | 14 | 56.71 |
NC1=CSC2=C1NC(O)=C2 | Nc1csc2cc(O)[nH]c12 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2[nH]1 | 154.194 | 42.2529 | 1.5172 | 3 | 3 | 16 | 62.04 |
CNN1C=C(Cl)C=C1OC | CNn1cc(Cl)cc1OC | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 160.604 | 41.2787 | 1.3234 | 3 | 1 | 19 | 26.19 |
CNC(=S)N1NCC=C1C | CNC(=S)N1NCC=C1C | true | CCC(C)C1CCCC1C | C1=CNNC1 | 157.242 | 45.2564 | 0.2147 | 2 | 2 | 21 | 27.3 |
CC1=C(CCC#C)N=CS1 | C#CCCc1ncsc1C | false | CCCCC1CCCC1C | c1cscn1 | 151.234 | 44.005 | 2.01732 | 2 | 0 | 19 | 12.89 |
ClC1=COC2=C1NCCO2 | Clc1coc2c1NCCO2 | false | CC1CCC2CCCCC12 | c1cc2c(o1)OCCN2 | 159.572 | 37.7027 | 1.7373 | 3 | 1 | 16 | 34.4 |
CCCC1=C(Cl)C(=N)SN1 | CCCc1[nH]sc(=N)c1Cl | false | CCCC1CCC(C)C1C | N=c1cc[nH]s1 | 176.672 | 43.5294 | 2.16157 | 2 | 2 | 19 | 39.64 |
O=S1(=O)NOC2(CC12)C#C | C#CC12CC1S(=O)(=O)NO2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)NOC2CC21 | 159.166 | 33.1095 | -1.0047 | 3 | 1 | 15 | 55.4 |
COC1=CNC(=S)N(C)C1 | COC1=CNC(=S)N(C)C1 | true | CCC1CCC(C)C(C)C1 | S=C1NC=CCN1 | 158.226 | 43.4557 | 0.2941 | 2 | 1 | 20 | 24.5 |
N#CCC#CC1=NSC=C1 | N#CCC#Cc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 148.19 | 39.222 | 1.40828 | 3 | 0 | 14 | 36.68 |
CC12CC1N(O)C(=S)NC2 | CC12CNC(=S)N(O)C1C2 | false | CC1CCC2(C)CC2C1C | S=C1NCC2CC2N1 | 158.226 | 40.7382 | 0.3443 | 2 | 2 | 20 | 35.5 |
N=CNC1=C(SC=N1)C=O | N=CNc1ncsc1C=O | false | CCCC1CCCC1CC | c1cscn1 | 155.182 | 39.9079 | 0.97457 | 4 | 2 | 15 | 65.84 |
NC(=N)COS(=O)(=O)C=C | C=CS(=O)(=O)OCC(=N)N | false | CCC(C)(C)CCC(C)C | 164.186 | 36.9829 | -0.58773 | 4 | 2 | 18 | 93.24 | |
CON=C(C)C1=CSN=C1 | CON=C(C)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 156.21 | 41.334 | 1.5135 | 4 | 0 | 18 | 34.48 |
CC1=COC=C(Cl)C1=NN | Cc1cocc(Cl)c1=NN | false | CCC1C(C)CCCC1C | N=c1ccocc1 | 158.588 | 38.2054 | 1.01582 | 3 | 1 | 17 | 51.52 |
C=C(OC1=CC=CS1)C=O | C=C(C=O)Oc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 154.19 | 40.151 | 1.8395 | 3 | 0 | 16 | 26.3 |
CC=CC(=C)C1=NSC=C1 | C=C(C=CC)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
CC12CC1S(=O)(=O)C(=O)O2 | CC12CC1S(=O)(=O)C(=O)O2 | true | CC1CC2(C)CC2C1(C)C | O=C1OC2CC2S1(=O)=O | 162.166 | 32.2108 | 0.0824 | 4 | 0 | 16 | 60.44 |
CC(N)(C=C)C1=CSC=C1 | C=CC(C)(N)c1ccsc1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 153.25 | 46.0554 | 2.108 | 2 | 1 | 21 | 26.02 |
CC1=CN(N)S(=O)(=O)CO1 | CC1=CN(N)S(=O)(=O)CO1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)COC=CN1 | 164.186 | 34.6552 | -0.6591 | 4 | 1 | 18 | 72.63 |
CC1=CSC(C2CO2)=C1N | Cc1csc(C2CO2)c1N | false | CC1CCC(C2CC2)C1C | c1csc(C2CO2)c1 | 155.222 | 42.1614 | 1.71002 | 3 | 1 | 19 | 38.55 |
S=C1NC=CC(N1)C1CC1 | S=C1NC=CC(C2CC2)N1 | false | CC1CCCC(C2CC2)C1 | S=C1NC=CC(C2CC2)N1 | 154.238 | 44.5214 | 0.7564 | 1 | 2 | 20 | 24.06 |
CC(=C)CN1C=NSC1=N | C=C(C)Cn1cnsc1=N | false | CC(C)CC1CCCC1C | N=c1[nH]cns1 | 155.226 | 40.7727 | 1.00017 | 4 | 1 | 19 | 41.67 |
CC(C)CNC1=CC=CS1 | CC(C)CNc1cccs1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 155.266 | 47.6467 | 2.816 | 2 | 1 | 23 | 12.03 |
CC1COS(=O)(=O)NC1=N | CC1COS(=O)(=O)NC1=N | true | CC1CCC(C)(C)CC1C | N=C1CCOS(=O)(=O)N1 | 164.186 | 34.8982 | -0.53563 | 4 | 2 | 18 | 79.25 |
CN1CC1C1=CC(N)=CS1 | CN1CC1c1cc(N)cs1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CN2)c1 | 154.238 | 44.1024 | 1.3168 | 3 | 1 | 20 | 29.03 |
CC1CC(C1)N(N)C(N)=S | CC1CC(N(N)C(N)=S)C1 | false | CC1CC(C(C)C(C)C)C1 | C1CCC1 | 159.258 | 44.9978 | 0.2042 | 2 | 2 | 23 | 55.28 |
CCC1(C)CN1S(C)(=O)=O | CCC1(C)CN1S(C)(=O)=O | true | CCC1(C)CC1C(C)(C)C | C1CN1 | 163.242 | 40.2458 | 0.4303 | 2 | 0 | 23 | 37.15 |
CC1=CC(=CS1)C(=O)C#C | C#CC(=O)c1csc(C)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 150.202 | 42.2195 | 1.87242 | 2 | 0 | 16 | 17.07 |
NS(=O)(=O)C(CCO)C#C | C#CC(CCO)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 163.198 | 37.431 | -1.3409 | 3 | 2 | 19 | 80.39 | |
CNC(C)=CS(=O)(=O)CO | CNC(C)=CS(=O)(=O)CO | true | CCC(C)CC(C)(C)CC | 165.214 | 38.8223 | -0.5683 | 4 | 2 | 21 | 66.4 | |
CON=CS(=O)(=O)N(C)C | CON=CS(=O)(=O)N(C)C | true | CCCCC(C)(C)C(C)C | 166.202 | 38.1078 | -0.5325 | 4 | 0 | 20 | 58.97 | |
CC(C)=CC1=NC=C(O)S1 | CC(C)=Cc1ncc(O)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 155.222 | 43.1038 | 2.2719 | 3 | 1 | 19 | 33.12 |
CC(=C)C1=C2COC2=NS1 | C=C(C)c1snc2c1CO2 | false | CC(C)C1CCC2CCC21 | c1snc2c1CO2 | 153.206 | 41.154 | 2.0686 | 3 | 0 | 17 | 22.12 |
CN=CN1N=C(C)SC1=O | CN=Cn1nc(C)sc1=O | false | CCCC1CC(C)CC1C | O=c1[nH]ncs1 | 157.198 | 40.925 | 0.11942 | 5 | 0 | 17 | 47.25 |
O=S1(=O)CNN=C(C1)C#N | N#CC1=NNCS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=NNC1 | 159.17 | 34.8375 | -1.15852 | 5 | 1 | 15 | 82.32 |
CNCS(=O)(=O)NCCO | CNCS(=O)(=O)NCCO | true | CCCCC(C)(C)CCC | 168.218 | 37.935 | -1.925 | 4 | 3 | 22 | 78.43 | |
O=S1(=O)CC2NC(C1)C=C2 | O=S1(=O)CC2C=CC(C1)N2 | false | CC1(C)CC2CCC(C2)C1 | O=S1(=O)CC2C=CC(C1)N2 | 159.21 | 38.5055 | -0.6886 | 3 | 1 | 19 | 46.17 |
CC(O)CC1=NSC(C)=N1 | Cc1nc(CC(C)O)ns1 | false | CC(C)CC1CCC(C)C1 | c1ncsn1 | 158.226 | 40.0308 | 0.76982 | 4 | 1 | 20 | 46.01 |
CCOC(C=C)S(O)(=O)=O | C=CC(OCC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 166.198 | 37.1596 | 0.4228 | 3 | 1 | 20 | 63.6 | |
CC(NC1=CSC=C1)C#C | C#CC(C)Nc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 151.234 | 46.2367 | 2.1817 | 2 | 1 | 19 | 12.03 |
ON1C(CS1(=O)=O)C1CC1 | O=S1(=O)CC(C2CC2)N1O | false | CC1C(C2CC2)CC1(C)C | O=S1(=O)CC(C2CC2)N1 | 163.198 | 33.9243 | -0.2004 | 3 | 1 | 19 | 57.61 |
CS(=O)(=O)C1=CCC2OC12 | CS(=O)(=O)C1=CCC2OC12 | true | CC(C)(C)C1CCC2CC21 | C1=CC2OC2C1 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 46.67 |
Subsets and Splits
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