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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC1CN2SC(=O)C=C12 | COC1Cn2sc(=O)cc21 | false | CCC1CC2CC(C)CC12 | O=c1cc2n(s1)CC2 | 157.194 | 38.329 | 0.6109 | 4 | 0 | 17 | 31.23 |
O=C1C=CN=C2SN=CN12 | O=c1ccnc2sncn12 | false | CC1CCCC2CCCC12 | O=c1ccnc2sncn12 | 153.166 | 37.134 | 0.151 | 5 | 0 | 13 | 47.26 |
NC1CC1NCS(N)(=O)=O | NC1CC1NCS(N)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CC1 | 165.218 | 37.4903 | -2.0784 | 4 | 3 | 21 | 98.21 |
CC1(CC1)C(=N)NC(N)=S | CC1(C(=N)NC(N)=S)CC1 | false | CC(C)CC(C)C1(C)CC1 | C1CC1 | 157.242 | 44.9888 | 0.59697 | 2 | 3 | 21 | 61.9 |
CN(O)C(=S)N1CC1C=C | C=CC1CN1C(=S)N(C)O | false | CCC1CC1C(C)C(C)C | C1CN1 | 158.226 | 42.8385 | 0.4625 | 2 | 1 | 20 | 26.48 |
CCC1=NC(SN1O)=NC | CCc1nc(=NC)sn1O | false | CCC1CC(C)C(CC)C1 | N=c1nc[nH]s1 | 159.214 | 38.1535 | 0.2748 | 5 | 1 | 19 | 50.41 |
O=C1C2CN2C2=C1N=CS2 | O=C1c2ncsc2N2CC12 | false | CC1C2CCCC2C2CC12 | O=C1c2ncsc2N2CC12 | 152.178 | 37.5785 | 0.528 | 4 | 0 | 14 | 32.97 |
NC(=S)NC1C(O)C1C#C | C#CC1C(O)C1NC(N)=S | false | CCC1C(C)C1CC(C)C | C1CC1 | 156.21 | 42.0389 | -1.1879 | 2 | 3 | 18 | 58.28 |
NCCC1=CNSC1=NO | NCCc1c[nH]sc1=NO | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 159.214 | 38.7776 | -0.1327 | 4 | 3 | 19 | 74.4 |
CC(O)C1=CC(=O)SN1C | CC(O)c1cc(=O)sn1C | false | CC1CC(C)C(C(C)C)C1 | O=c1cc[nH]s1 | 159.21 | 40.1938 | 0.5001 | 4 | 1 | 19 | 42.23 |
C=C1CC2CCC2S1(=O)=O | C=C1CC2CCC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | C=C1CC2CCC2S1(=O)=O | 158.222 | 39.1888 | 1.0972 | 2 | 0 | 20 | 34.14 |
ClC1=COC2=C1C1CC1N2 | Clc1coc2c1C1CC1N2 | false | CC1CCC2CC3CC3C12 | c1cc2c(o1)NC1CC21 | 155.584 | 38.4867 | 2.2144 | 2 | 1 | 16 | 25.17 |
CCOC=CC1=CSC=C1 | CCOC=Cc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.234 | 44.979 | 2.7553 | 2 | 0 | 20 | 9.23 |
CN1CCS(=O)(=O)C1C=O | CN1CCS(=O)(=O)C1C=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCNC1 | 163.198 | 36.2688 | -1.1284 | 4 | 0 | 19 | 54.45 |
C=CC=CC1=NOC(=O)S1 | C=CC=Cc1noc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1oncs1 | 155.178 | 39.881 | 1.2955 | 4 | 0 | 15 | 43.1 |
CNC(=S)N1C=CC2CN12 | CNC(=S)N1C=CC2CN21 | false | CCC(C)C1CCC2CC21 | C1=CC2CN2N1 | 155.226 | 43.1307 | -0.0808 | 2 | 1 | 19 | 18.28 |
CCC=CC1=C(Cl)C=CO1 | CCC=Cc1occc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 156.612 | 43.043 | 3.3562 | 1 | 0 | 19 | 13.14 |
CC12CC1N(NC2)C(N)=S | CC12CNN(C(N)=S)C1C2 | false | CC(C)C1CCC2(C)CC12 | C1NNC2CC12 | 157.242 | 43.1391 | -0.1712 | 2 | 2 | 21 | 41.29 |
CC1C=NNC(=S)NC1=O | CC1C=NNC(=S)NC1=O | true | CC1CCCC(C)C(C)C1 | O=C1CC=NNC(=S)N1 | 157.198 | 41.5324 | -0.3874 | 3 | 2 | 17 | 53.49 |
O=S1(=O)NC=NC2CC1C2 | O=S1(=O)NC=NC2CC1C2 | true | CC1(C)CCCC2CC1C2 | O=S1(=O)NC=NC2CC1C2 | 160.198 | 37.3575 | -0.5213 | 3 | 1 | 18 | 58.53 |
CC1=C(SN=C1)C#CC=O | Cc1cnsc1C#CC=O | false | CCCCC1CCCC1C | c1cnsc1 | 151.19 | 39.793 | 1.00192 | 3 | 0 | 15 | 29.96 |
NC(=S)NCC(=O)NC=C | C=CNC(=O)CNC(N)=S | false | CCCC(C)CCC(C)C | 159.214 | 43.1278 | -0.9207 | 2 | 3 | 19 | 67.15 | |
CCC1(C)OCCS1(=O)=O | CCC1(C)OCCS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CCOC1 | 164.226 | 38.4348 | 0.5576 | 3 | 0 | 22 | 43.37 |
NC1=C2C=CSC2=CN1O | Nc1c2ccsc2cn1O | false | CC1CC2CCCC2C1C | c1cc2c[nH]cc2s1 | 154.194 | 41.4119 | 1.5223 | 4 | 2 | 16 | 51.18 |
OC12CC(C1)S(=O)(=O)C2=C | C=C1C2(O)CC(C2)S1(=O)=O | false | CC1C2(C)CC(C2)C1(C)C | C=C1C2CC(C2)S1(=O)=O | 160.194 | 36.0316 | -0.178 | 3 | 1 | 18 | 54.37 |
NCC1=C2SC=CC2=NN1 | NCc1[nH]nc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2n[nH]cc2s1 | 153.21 | 41.8621 | 1.0831 | 3 | 2 | 17 | 54.7 |
O=CC1CNC(=S)NN=C1 | O=CC1C=NNC(=S)NC1 | false | CCC1CCCC(C)CC1 | S=C1NCCC=NN1 | 157.198 | 41.7824 | -0.735 | 3 | 2 | 17 | 53.49 |
CC(=O)C1=CSC(=N1)C#C | C#Cc1nc(C(C)=O)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 151.19 | 40.0535 | 1.327 | 3 | 0 | 15 | 29.96 |
CS(=O)(=O)C1OCCC=C1 | CS(=O)(=O)C1C=CCCO1 | false | CC(C)(C)C1CCCCC1 | C1=CCOCC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
CC(=N)N1SC(O)=CC1=N | CC(=N)n1sc(O)cc1=N | false | CC1CC(C)C(C(C)C)C1 | N=c1ccs[nH]1 | 157.198 | 38.6272 | 0.57994 | 5 | 3 | 17 | 72.86 |
CC(C)C1=CSC(O)=C1C | Cc1c(C(C)C)csc1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 156.25 | 44.8098 | 2.88552 | 2 | 1 | 22 | 20.23 |
O=CC1=CN=C2SC=NN12 | O=Cc1cnc2scnn12 | false | CCC1CCC2CCCC12 | c1cn2ncsc2n1 | 153.166 | 36.2515 | 0.6033 | 5 | 0 | 13 | 47.26 |
CC1NC2=C(N=NS2)C1O | CC1Nc2snnc2C1O | false | CC1CC2CCCC2C1C | C1Cc2nnsc2N1 | 157.198 | 37.9535 | 0.3855 | 5 | 2 | 17 | 58.04 |
N=C1NCS(=O)(=O)C11CO1 | N=C1NCS(=O)(=O)C12CO2 | false | CC1CCC(C)(C)C12CC2 | N=C1NCS(=O)(=O)C12CO2 | 162.17 | 33.3322 | -1.33433 | 4 | 2 | 16 | 82.55 |
CC(=N)N=CNS(C)(=O)=O | CC(=N)N=CNS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 163.202 | 39.8722 | -0.43893 | 3 | 2 | 19 | 82.38 | |
CCCN1SC(=O)NC1=N | CCCn1sc(=O)[nH]c1=N | false | CCCC1CC(C)CC1C | N=c1[nH]sc(=O)[nH]1 | 159.214 | 39.0754 | 0.12737 | 4 | 2 | 19 | 61.64 |
CNCS(=O)(=O)C=C(C)N | CNCS(=O)(=O)C=C(C)N | true | CCCC(C)(C)CC(C)C | 164.23 | 40.7909 | -0.6019 | 4 | 2 | 22 | 72.19 | |
NC1=C(C=C)N=C(S1)C=C | C=Cc1nc(C=C)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 152.222 | 46.7084 | 2.0113 | 3 | 1 | 18 | 38.91 |
NC(=O)CC1=CSC(N)=C1 | NC(=O)Cc1csc(N)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 156.21 | 41.6298 | 0.3581 | 3 | 2 | 18 | 69.11 |
CNS(=O)(=O)C#CC(N)=O | CNS(=O)(=O)C#CC(N)=O | true | CCC(C)(C)CCC(C)C | 162.17 | 34.9499 | -2.0182 | 3 | 2 | 16 | 89.26 | |
NN1CC(C=C)N(O)C1=S | C=CC1CN(N)C(=S)N1O | false | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 159.214 | 41.1019 | -0.2936 | 3 | 2 | 19 | 52.73 |
C=CC1=NC2=C(S1)N=CS2 | C=Cc1nc2scnc2s1 | false | CCC1CC2CCCC2C1 | c1nc2scnc2s1 | 168.246 | 45.383 | 2.3958 | 4 | 0 | 14 | 25.78 |
C=COCCC1=CSN=C1 | C=COCCc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.222 | 41.967 | 1.8457 | 3 | 0 | 19 | 22.12 |
CC1(O)CNCS(=O)(=O)C1 | CC1(O)CNCS(=O)(=O)C1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)CCCNC1 | 165.214 | 37.2803 | -1.2871 | 4 | 2 | 21 | 66.4 |
CCC(C#C)S(=O)(=O)NC | C#CC(CC)S(=O)(=O)NC | false | CCC(CC)C(C)(C)CC | 161.226 | 40.8915 | -0.0526 | 2 | 1 | 21 | 46.17 | |
CCC#CS(=O)(=O)NOC | CCC#CS(=O)(=O)NOC | true | CCCCC(C)(C)CCC | 163.198 | 37.1315 | -0.1619 | 3 | 1 | 19 | 55.4 | |
CC(C=C)C1=NSC(O)=C1 | C=CC(C)c1cc(O)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 155.222 | 42.3908 | 2.1382 | 3 | 1 | 19 | 33.12 |
NCCOC1=CNSC1=N | N=c1s[nH]cc1OCCN | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 159.214 | 39.0738 | -0.10683 | 4 | 3 | 19 | 74.89 |
C=C1CCS(=O)(=O)C(=C)C1 | C=C1CCS(=O)(=O)C(=C)C1 | true | CC1CCC(C)(C)C(C)C1 | C=C1CCS(=O)(=O)C(=C)C1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
CC1=CSN=C1OC(N)=N | Cc1csnc1OC(=N)N | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.198 | 39.3931 | 0.72379 | 4 | 2 | 17 | 71.99 |
NC(=S)N1NCC(C=O)=C1 | NC(=S)N1C=C(C=O)CN1 | false | CCC1CCC(C(C)C)C1 | C1=CNNC1 | 157.198 | 40.7741 | -0.867 | 3 | 2 | 17 | 58.36 |
CN1C(=N)CCONC1=S | CN1C(=N)CCONC1=S | true | CC1CCCCC(C)C1C | N=C1CCONC(=S)N1 | 159.214 | 41.7924 | 0.10527 | 3 | 2 | 19 | 48.35 |
CS(=O)(=O)N1CCOC1=C | C=C1OCCN1S(C)(=O)=O | false | CC1CCCC1C(C)(C)C | C=C1NCCO1 | 163.198 | 36.6418 | -0.2506 | 3 | 0 | 19 | 46.61 |
CC1CC1C1=NC(=N)SN1 | CC1CC1c1nc(=N)s[nH]1 | false | CC1CCC(C2CC2C)C1 | N=c1nc(C2CC2)[nH]s1 | 155.226 | 38.8414 | 1.07407 | 3 | 2 | 19 | 52.53 |
CC=CC1=NC(C)=C(C)S1 | CC=Cc1nc(C)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 153.25 | 46.296 | 2.79304 | 2 | 0 | 21 | 12.89 |
CC(C#C)C1=C(O)N=NS1 | C#CC(C)c1snnc1O | false | CCC(C)C1CCCC1C | c1csnn1 | 154.194 | 38.8218 | 0.9804 | 4 | 1 | 16 | 46.01 |
CCC1C2NC(=S)NC12C | CCC1C2NC(=S)NC12C | true | CCC1C2CC(C)CC12C | S=C1NC2CC2N1 | 156.254 | 44.8434 | 0.6312 | 1 | 2 | 22 | 24.06 |
CC1=CSC(C2CC2)=C1O | Cc1csc(C2CC2)c1O | false | CC1CCC(C2CC2)C1C | c1csc(C2CC2)c1 | 154.234 | 42.6958 | 2.63952 | 2 | 1 | 20 | 20.23 |
C=CC1=CS(=O)(=O)C(=O)N1 | C=CC1=CS(=O)(=O)C(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | O=C1NC=CS1(=O)=O | 159.166 | 35.7315 | 0.1518 | 3 | 1 | 15 | 63.24 |
CC1NC(=O)C2=C1N=NS2 | CC1NC(=O)c2snnc21 | false | CC1CC(C)C2CCCC12 | O=C1NCc2nnsc21 | 155.182 | 35.7902 | 0.3425 | 4 | 1 | 15 | 54.88 |
CC12CC1S(=O)(=O)C(O)C2 | CC12CC(O)S(=O)(=O)C1C2 | false | CC1CC2(C)CC2C1(C)C | O=S1(=O)CCC2CC21 | 162.21 | 36.0556 | -0.0981 | 3 | 1 | 20 | 54.37 |
CC1=C(CO)CS(=O)(=O)O1 | CC1=C(CO)CS(=O)(=O)O1 | true | CCC1CC(C)(C)CC1C | O=S1(=O)CC=CO1 | 164.182 | 34.6576 | -0.3873 | 4 | 1 | 18 | 63.6 |
CCCC(=O)S(=O)(=O)OC | CCCC(=O)S(=O)(=O)OC | true | CCCC(C)C(C)(C)CC | 166.198 | 35.8438 | 0.2893 | 4 | 0 | 20 | 60.44 | |
CNC=NC1=CSC(O)=C1 | CNC=Nc1csc(O)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.21 | 43.1955 | 1.3329 | 3 | 2 | 18 | 44.62 |
ClC1=CNC(=C1)C1CCN1 | Clc1c[nH]c(C2CCN2)c1 | false | CC1CCC(C2CCC2)C1 | c1c[nH]c(C2CCN2)c1 | 156.616 | 41.1634 | 1.7025 | 1 | 2 | 19 | 27.82 |
NC1C2OC3=C(SN=C3)C12 | NC1C2Oc3cnsc3C12 | false | CC1C2CC3CCCC3C12 | c1nsc2c1OC1CC21 | 154.194 | 37.2464 | 0.3286 | 4 | 1 | 16 | 48.14 |
ClC1=CNC(=O)C(C=C)=C1 | C=Cc1cc(Cl)c[nH]c1=O | false | CCC1CC(C)CCC1C | O=c1cccc[nH]1 | 155.584 | 42.1637 | 1.6713 | 1 | 1 | 16 | 32.86 |
CC1CC(=O)C2=C1SC=N2 | CC1CC(=O)c2ncsc21 | false | CC1CC(C)C2CCCC12 | O=C1CCc2scnc21 | 153.206 | 39.4765 | 1.833 | 3 | 0 | 17 | 29.96 |
CCC(CN)NC(=S)NC | CCC(CN)NC(=S)NC | true | CCC(C)CC(CC)CC | 161.274 | 47.9268 | -0.1824 | 2 | 3 | 25 | 50.08 | |
C#CC1=NC2=C(OC=N2)S1 | C#Cc1nc2ncoc2s1 | false | CCC1CC2CCCC2C1 | c1nc2ncsc2o1 | 150.162 | 37.616 | 1.2656 | 4 | 0 | 12 | 38.92 |
O=S(=O)(C#N)C#CCC#N | N#CCC#CS(=O)(=O)C#N | false | CCCCCC(C)(C)CC | 154.15 | 32.5388 | -0.24314 | 4 | 0 | 12 | 81.72 | |
CN1CC=C(C)N(C)C1=S | CC1=CCN(C)C(=S)N1C | false | CC1CCC(C)C(C)C1C | S=C1NC=CCN1 | 156.254 | 46.748 | 1.0523 | 1 | 0 | 22 | 6.48 |
CNC(=S)NC=CCCO | CNC(=S)NC=CCCO | true | CCCCCCC(C)CC | 160.242 | 45.6362 | -0.0236 | 2 | 3 | 22 | 44.29 | |
CCNNC(=S)N1CCC1 | CCNNC(=S)N1CCC1 | true | CCCCC(C)C1CCC1 | C1CNC1 | 159.258 | 45.6004 | 0.0911 | 2 | 2 | 23 | 27.3 |
N=CN=CN1CCS1(=O)=O | N=CN=CN1CCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 161.186 | 37.7685 | -0.73283 | 3 | 1 | 17 | 73.59 |
C=C1NC(=S)NCC1C#C | C#CC1CNC(=S)NC1=C | false | CCC1CCC(C)CC1C | C=C1CCNC(=S)N1 | 152.222 | 45.1994 | 0.2272 | 1 | 2 | 18 | 24.06 |
CNS(=O)(=O)C(C)C(C)=O | CNS(=O)(=O)C(C)C(C)=O | true | CCC(C)(C)C(C)C(C)C | 165.214 | 38.1225 | -0.4869 | 3 | 1 | 21 | 63.24 | |
CC(N)C1=C(Cl)C=CN1C | CC(N)c1c(Cl)ccn1C | false | CC(C)C1C(C)CCC1C | c1cc[nH]c1 | 158.632 | 43.0254 | 1.6982 | 2 | 1 | 21 | 30.95 |
CC1N(C)NC(=S)NC1=C | C=C1NC(=S)NN(C)C1C | false | CC1CC(C)C(C)C(C)C1 | C=C1CNNC(=S)N1 | 157.242 | 45.2344 | 0.2131 | 2 | 2 | 21 | 27.3 |
CC(C)CN=C1SNC=N1 | CC(C)CN=c1nc[nH]s1 | false | CC(C)CCC1CCCC1 | N=c1nc[nH]s1 | 157.242 | 41.7327 | 1.0279 | 3 | 1 | 21 | 41.04 |
O=C1NC(CC2CN2)=CS1 | O=c1[nH]c(CC2CN2)cs1 | false | CC1CCC(CC2CC2)C1 | O=c1[nH]c(CC2CN2)cs1 | 156.21 | 40.4344 | -0.0493 | 3 | 2 | 18 | 54.8 |
OC1CC2=CSN=C2C1O | OC1Cc2csnc2C1O | false | CC1CC2CCCC2C1C | c1snc2c1CCC2 | 157.194 | 36.7846 | 0.0935 | 4 | 2 | 17 | 53.35 |
CC(C)C(C#C)S(C)(=O)=O | C#CC(C(C)C)S(C)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 160.238 | 42.3028 | 0.6888 | 2 | 0 | 22 | 34.14 | |
OC12CCN(C1)CS2(=O)=O | O=S1(=O)CN2CCC1(O)C2 | false | CC1(C)CC2CCC1(C)C2 | O=S1(=O)CN2CCC1C2 | 163.198 | 34.9266 | -1.2334 | 4 | 1 | 19 | 57.61 |
CC1(CNN=C1)S(N)(=O)=O | CC1(S(N)(=O)=O)C=NNC1 | false | CC(C)(C)C1(C)CCCC1 | C1=NNCC1 | 163.202 | 38.0069 | -1.3774 | 4 | 2 | 19 | 84.55 |
CC1CC2=NSC=C2C1C | CC1Cc2nscc2C1C | false | CC1CC2CCCC2C1C | c1snc2c1CCC2 | 153.25 | 43.397 | 2.4388 | 2 | 0 | 21 | 12.89 |
N=CN1C(=N)CCS1(=O)=O | N=CN1C(=N)CCS1(=O)=O | true | CCC1C(C)CCC1(C)C | N=C1CCS(=O)(=O)N1 | 161.186 | 36.7532 | -0.39376 | 4 | 2 | 17 | 85.08 |
CC12CN1C(=S)NC2CO | CC12CN1C(=S)NC2CO | true | CCC1CC(C)C2CC12C | S=C1NCC2CN12 | 158.226 | 41.7185 | -0.6903 | 2 | 2 | 20 | 35.27 |
N=C1SN(CCC=O)C=N1 | N=c1ncn(CCC=O)s1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 157.198 | 36.6397 | 0.01307 | 5 | 1 | 17 | 58.74 |
CC1=C(SC=N1)C1CCN1 | Cc1ncsc1C1CCN1 | false | CC1CCCC1C1CCC1 | c1ncc(C2CCN2)s1 | 154.238 | 42.2117 | 1.48592 | 3 | 1 | 20 | 24.92 |
CCC1=NSC(=C1)C1CN1 | CCc1cc(C2CN2)sn1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CN2)sn1 | 154.238 | 42.2357 | 1.3498 | 3 | 1 | 20 | 34.83 |
CON=CC1=CC(Cl)=CO1 | CON=Cc1cc(Cl)co1 | false | CCCCC1CCC(C)C1 | c1ccoc1 | 159.572 | 38.321 | 1.9133 | 3 | 0 | 16 | 34.73 |
CC1(C)CC2=NC(=O)SN12 | CC1(C)Cc2nc(=O)sn21 | false | CC1CC2CC(C)(C)C2C1 | O=c1nc2n(s1)CC2 | 156.21 | 39.4 | 0.596 | 4 | 0 | 18 | 34.89 |
NCC1CN1C1=CC=NS1 | NCC1CN1c1ccns1 | false | CCC1CC1C1CCCC1 | c1cc(N2CC2)sn1 | 155.226 | 42.3024 | 0.2904 | 4 | 1 | 19 | 41.92 |
C#CC1=C(SN=C1)C1CN1 | C#Cc1cnsc1C1CN1 | false | CCC1CCCC1C1CC1 | c1cc(C2CN2)sn1 | 150.206 | 40.7927 | 0.7687 | 3 | 1 | 16 | 34.83 |
CNN=C1SNC(O)=C1C | CNN=c1s[nH]c(O)c1C | false | CCCC1CCC(C)C1C | N=c1cc[nH]s1 | 159.214 | 39.6942 | 0.12532 | 4 | 3 | 19 | 60.41 |
CCCS(=O)(=O)N(C)NC | CCCS(=O)(=O)N(C)NC | true | CCCC(C)(C)C(C)CC | 166.246 | 40.9005 | -0.2076 | 3 | 1 | 24 | 49.41 | |
CCCC(NC)S(O)(=O)=O | CCCC(NC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 167.23 | 39.3043 | 0.2198 | 3 | 2 | 23 | 66.4 | |
CCC1(COS1(=O)=O)C#C | C#CC1(CC)COS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCO1 | 160.194 | 36.7268 | 0.1284 | 3 | 0 | 18 | 43.37 |
CC1CC(C)(O)S(=O)(=O)C1 | CC1CC(C)(O)S(=O)(=O)C1 | true | CC1CC(C)(C)C(C)(C)C1 | O=S1(=O)CCCC1 | 164.226 | 38.1916 | 0.1495 | 3 | 1 | 22 | 54.37 |
Subsets and Splits
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