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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC(C)CC1=NC=NS1 | CNC(C)Cc1ncns1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 157.242 | 42.1347 | 0.6885 | 4 | 1 | 21 | 37.81 |
NNS(=O)(=O)C1=CC=CO1 | NNS(=O)(=O)c1ccco1 | false | CCC(C)(C)C1CCCC1 | c1ccoc1 | 162.17 | 33.2169 | -0.5684 | 4 | 2 | 16 | 85.33 |
NC1CC2=NSC(O)=C2C1 | NC1Cc2nsc(O)c2C1 | false | CC1CC2CCC(C)C2C1 | c1snc2c1CCC2 | 156.21 | 39.1622 | 0.2746 | 4 | 2 | 18 | 59.14 |
CC1=C(CC=O)NC(=N)S1 | Cc1sc(=N)[nH]c1CC=O | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 156.21 | 39.0294 | 0.60549 | 3 | 2 | 18 | 56.71 |
C=CS(=O)(=O)N1CCC=C1 | C=CS(=O)(=O)N1C=CCC1 | false | CCC(C)(C)C1CCCC1 | C1=CNCC1 | 159.21 | 39.5798 | 0.6791 | 2 | 0 | 19 | 37.38 |
OC1=C(CC=C)C(Cl)=CO1 | C=CCc1c(Cl)coc1O | false | CCCC1C(C)CCC1C | c1ccoc1 | 158.584 | 39.2838 | 2.3671 | 2 | 1 | 17 | 33.37 |
CC1C(=N)N=C(N)S1(=O)=O | CC1C(=N)N=C(N)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | N=C1CS(=O)(=O)C=N1 | 161.186 | 37.7309 | -0.90473 | 4 | 2 | 17 | 96.37 |
CCC(O)C(C)S(N)(=O)=O | CCC(O)C(C)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 167.23 | 38.867 | -0.5657 | 3 | 2 | 23 | 80.39 | |
NC1=NSN=C1CCCO | Nc1nsnc1CCCO | false | CCCCC1CCCC1C | c1cnsn1 | 159.214 | 39.7282 | 0.0452 | 5 | 2 | 19 | 72.03 |
CC1C=C(C)C2=C1SC=N2 | CC1=CC(C)c2scnc21 | false | CC1CC(C)C2CCCC12 | C1=Cc2ncsc2C1 | 151.234 | 44.18 | 2.6635 | 2 | 0 | 19 | 12.89 |
CC(C)=C(C#C)S(O)(=O)=O | C#CC(=C(C)C)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 160.194 | 38.7556 | 0.8013 | 2 | 1 | 18 | 54.37 | |
CCC#CC=CS(C)(=O)=O | CCC#CC=CS(C)(=O)=O | true | CCCCCCC(C)(C)C | 158.222 | 42.0508 | 0.9581 | 2 | 0 | 20 | 34.14 | |
C=CC=NN1SC=CC1=N | C=CC=Nn1sccc1=N | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 153.21 | 42.2507 | 1.04897 | 4 | 1 | 17 | 41.14 |
ClC1=CC(C=C)=CC(Cl)=C1 | C=Cc1cc(Cl)cc(Cl)c1 | false | CCC1CC(C)CC(C)C1 | c1ccccc1 | 173.042 | 46.553 | 3.6364 | 0 | 0 | 16 | 0 |
CC1=C2SC=C(O)C2=CN1 | Cc1[nH]cc2c(O)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2c[nH]cc2s1 | 153.206 | 42.5775 | 2.24342 | 2 | 2 | 17 | 36.02 |
N#CC1COC2=CSN=C12 | N#CC1COc2csnc21 | false | CCC1CCC2CCCC12 | c1snc2c1OCC2 | 152.178 | 35.963 | 1.14268 | 4 | 0 | 14 | 45.91 |
CNN1C=NC(C)S1(=O)=O | CNN1C=NC(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CN=CN1 | 163.202 | 37.7725 | -0.8595 | 4 | 1 | 19 | 61.77 |
O=CCC1=NN=C(S1)C#C | C#Cc1nnc(CC=O)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 152.178 | 37.612 | 0.2608 | 4 | 0 | 14 | 42.85 |
C1C2CC3=C(N=NS3)C1O2 | C1c2snnc2C2CC1O2 | false | C1CC2CC3CC(C3)C2C1 | C1c2snnc2C2CC1O2 | 154.194 | 35.844 | 0.9242 | 4 | 0 | 16 | 35.01 |
CC1CC1C1=CC(O)=CS1 | CC1CC1c1cc(O)cs1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CC2)c1 | 154.234 | 42.5058 | 2.5771 | 2 | 1 | 20 | 20.23 |
C=CC1(OCS1(=O)=O)C=O | C=CC1(C=O)OCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)COC1 | 162.166 | 33.8638 | -0.5299 | 4 | 0 | 16 | 60.44 |
OCC1=NOC(C=C)=C1Cl | C=Cc1onc(CO)c1Cl | false | CCC1CCC(CC)C1C | c1cnoc1 | 159.572 | 37.5268 | 1.4633 | 3 | 1 | 16 | 46.26 |
CC1(CC1O)NNC(N)=S | CC1(NNC(N)=S)CC1O | false | CC(C)CCC1(C)CC1C | C1CC1 | 161.23 | 42.0856 | -1.1525 | 3 | 4 | 21 | 70.31 |
CCS(=O)(=O)C(C)C(C)O | CCS(=O)(=O)C(C)C(C)O | true | CCC(C)(C)C(C)C(C)C | 166.242 | 40.6036 | 0.1904 | 3 | 1 | 24 | 54.37 | |
CN1OCC2CN2NC1=S | CN1OCC2CN2NC1=S | true | CC1CCC2CC2CC1C | S=C1NOCC2CN2N1 | 159.214 | 39.9427 | -0.6629 | 3 | 1 | 19 | 27.51 |
CN1C=NC(=C1)S(N)(=O)=O | Cn1cnc(S(N)(=O)=O)c1 | false | CC1CCC(C(C)(C)C)C1 | c1c[nH]cn1 | 161.186 | 34.5812 | -0.9325 | 4 | 1 | 17 | 77.98 |
OC12CC1NNS(=O)(=O)C2 | O=S1(=O)CC2(O)CC2NN1 | false | CC1(C)CCC2CC2(C)C1 | O=S1(=O)CC2CC2NN1 | 164.186 | 33.413 | -2.0726 | 4 | 3 | 18 | 78.43 |
CC(CC#N)=CS(C)(=O)=O | CC(=CS(C)(=O)=O)CC#N | false | CCCC(C)CC(C)(C)C | 159.21 | 38.8308 | 0.84848 | 3 | 0 | 19 | 57.93 | |
C1NCC1OC1=NSN=C1 | c1nsnc1OC1CNC1 | false | C1CCC(CC2CCC2)C1 | c1nsnc1OC1CNC1 | 157.198 | 37.1947 | -0.1113 | 5 | 1 | 17 | 47.04 |
CC#CC1=NSC(CN)=N1 | CC#Cc1nsc(CN)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 153.21 | 40.3524 | 0.3682 | 4 | 1 | 17 | 51.8 |
OC1=CC=NC2=C1N=CS2 | Oc1ccnc2scnc12 | false | CC1CCCC2CCCC12 | c1cnc2scnc2c1 | 152.178 | 39.0798 | 1.3969 | 4 | 1 | 14 | 46.01 |
CN(C)C1CC2=NSN=C12 | CN(C)C1Cc2nsnc21 | false | CC(C)C1CC2CCCC21 | C1Cc2nsnc21 | 155.226 | 40.041 | 0.6969 | 4 | 0 | 19 | 29.02 |
C1CN1N=CC1=CSN=C1 | C(=NN1CC1)c1cnsc1 | false | C1CCC(CCC2CC2)C1 | C(=NN1CC1)c1cnsc1 | 153.21 | 41.281 | 0.7926 | 4 | 0 | 17 | 28.26 |
CC1=C2C(CS2(=O)=O)=CO1 | Cc1occ2c1S(=O)(=O)C2 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)Cc2cocc21 | 158.178 | 34.3348 | 0.87532 | 3 | 0 | 16 | 47.28 |
CC1=NC(C)=C(S1)C(O)=O | Cc1nc(C)c(C(=O)O)s1 | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 157.194 | 38.5473 | 1.45814 | 3 | 1 | 17 | 50.19 |
O=S(=O)(NN1CC1)C1CN1 | O=S(=O)(NN1CC1)C1CN1 | true | CC(C)(CC1CC1)C1CC1 | O=S(=O)(NN1CC1)C1CN1 | 163.202 | 35.4192 | -1.9343 | 4 | 2 | 19 | 71.12 |
CC12NCC1NNS2(=O)=O | CC12NCC1NNS2(=O)=O | true | CC1(C)CCC2CCC21C | O=S1(=O)NNC2CNC21 | 163.202 | 35.3869 | -1.888 | 4 | 3 | 19 | 70.23 |
OCC#CC=CS(O)(=O)=O | O=S(=O)(O)C=CC#CCO | false | CCCCCCC(C)(C)C | 162.166 | 35.5504 | -0.6164 | 3 | 2 | 16 | 74.6 | |
NC1=C(SC=C1)C=NN=C | C=NN=Cc1sccc1N | false | CCCCC1CCCC1C | c1ccsc1 | 153.21 | 45.8744 | 1.3648 | 4 | 1 | 17 | 50.74 |
CC12CS(=O)(=O)C1COC2 | CC12COCC1S(=O)(=O)C2 | false | CC1(C)CC2(C)CCCC12 | O=S1(=O)CC2COCC21 | 162.21 | 36.5008 | -0.1801 | 3 | 0 | 20 | 43.37 |
CC(C=O)C1=CC(Cl)=CN1 | CC(C=O)c1cc(Cl)c[nH]1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 157.6 | 40.2817 | 1.9705 | 1 | 1 | 18 | 32.86 |
CNCC1=NS(=O)(=O)C=C1 | CNCC1=NS(=O)(=O)C=C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CC=N1 | 160.198 | 39.4215 | -0.4961 | 3 | 1 | 18 | 58.53 |
CNC1=C(C)S(=O)(=O)OC1 | CNC1=C(C)S(=O)(=O)OC1 | true | CCC1CCC(C)(C)C1C | O=S1(=O)C=CCO1 | 163.198 | 36.6315 | -0.2027 | 4 | 1 | 19 | 55.4 |
CC=CC1=C(C)C(N)=CS1 | CC=Cc1scc(N)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 153.25 | 48.1764 | 2.67182 | 2 | 1 | 21 | 26.02 |
O1C=NC(=N1)C1=CSN=C1 | c1nc(-c2cnsc2)no1 | false | C1CCC(C2CCCC2)C1 | c1nc(-c2cnsc2)no1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
CCN(C)S(=O)(=O)CC#C | C#CCS(=O)(=O)N(C)CC | false | CCCC(C)(C)C(C)CC | 161.226 | 40.9238 | -0.0989 | 2 | 0 | 21 | 37.38 | |
C=CC1CC1C1=NN=NS1 | C=CC1CC1c1nnns1 | false | CCC1CC1C1CCCC1 | C1CC1c1nnns1 | 153.21 | 38.749 | 1.2226 | 4 | 0 | 17 | 38.67 |
CCNN1C=C(C)C(Cl)=C1 | CCNn1cc(C)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 158.632 | 44.0807 | 2.01332 | 2 | 1 | 21 | 16.96 |
ClC1=C(NCC#N)NC=C1 | N#CCNc1[nH]ccc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 155.588 | 39.9054 | 1.60358 | 2 | 2 | 16 | 51.61 |
COS(=O)(=O)CC1CCC1 | COS(=O)(=O)CC1CCC1 | true | CCC(C)(C)CC1CCC1 | C1CCC1 | 164.226 | 38.1368 | 0.7627 | 3 | 0 | 22 | 43.37 |
CC(C=C)N(C)S(N)(=O)=O | C=CC(C)N(C)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 164.23 | 40.5292 | -0.3038 | 2 | 1 | 22 | 63.4 | |
NCC(N)(C=C)S(N)(=O)=O | C=CC(N)(CN)S(N)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 165.218 | 39.277 | -1.9254 | 4 | 3 | 21 | 112.2 | |
NCC1=C(SC(N)=N1)C=C | C=Cc1sc(N)nc1CN | false | CCC1CC(C)CC1CC | c1cscn1 | 155.226 | 44.5088 | 0.827 | 4 | 2 | 19 | 64.93 |
NN1C(=S)NC2CCC=C12 | NN1C(=S)NC2CCC=C21 | false | CC1CC2CCCC2C1C | S=C1NC2=CCCC2N1 | 155.226 | 42.8651 | 0.0965 | 2 | 2 | 19 | 41.29 |
CCC1=C(N)C(Cl)=CN1C | CCc1c(N)c(Cl)cn1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 158.632 | 44.2134 | 1.8231 | 2 | 1 | 21 | 30.95 |
CC=C(CC#N)S(N)(=O)=O | CC=C(CC#N)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 160.198 | 37.0942 | 0.09238 | 3 | 1 | 18 | 83.95 | |
CC1OS(=O)(=O)CCC1=C | C=C1CCS(=O)(=O)OC1C | false | CC1CCC(C)(C)CC1C | C=C1CCS(=O)(=O)OC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
OCCCC1=NOC=C1Cl | OCCCc1nocc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 161.588 | 36.9198 | 1.2529 | 3 | 1 | 18 | 46.26 |
CC1=C2SNC(=O)C2=CS1 | Cc1scc2c(=O)[nH]sc12 | false | CC1CCC2C(C)CCC12 | O=c1[nH]sc2cscc12 | 171.246 | 45.0597 | 1.95952 | 3 | 1 | 15 | 32.86 |
CC(=O)C1=CSC=C1C#N | CC(=O)c1cscc1C#N | false | CCC1CCCC1C(C)C | c1ccsc1 | 151.19 | 39.0385 | 1.82238 | 3 | 0 | 15 | 40.86 |
NN1C=C(Cl)C(=O)C=C1N | Nc1cc(=O)c(Cl)cn1N | false | CC1CC(C)C(C)CC1C | O=c1cc[nH]cc1 | 159.576 | 40.2748 | -0.2023 | 4 | 2 | 16 | 74.04 |
CC1(C)CN1C(=S)N1CC1 | CC1(C)CN1C(=S)N1CC1 | true | CC(C1CC1)C1CC1(C)C | S=C(N1CC1)N1CC1 | 156.254 | 44.956 | 0.6811 | 1 | 0 | 22 | 6.02 |
CC1(CC2=CSC=C12)C=C | C=CC1(C)Cc2cscc21 | false | CCC1(C)CC2CCCC21 | c1scc2c1CC2 | 150.246 | 45.572 | 2.7479 | 1 | 0 | 20 | 0 |
CCC(N)C1=CSC(N)=N1 | CCC(N)c1csc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.242 | 43.7458 | 1.1351 | 4 | 2 | 21 | 64.93 |
COC1=NC=C(Cl)C=C1C | COc1ncc(Cl)cc1C | false | CCC1CCC(C)CC1C | c1ccncc1 | 157.6 | 40.536 | 2.05202 | 2 | 0 | 18 | 22.12 |
COCC1=CN=CS1(=O)=O | COCC1=CN=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CN=C1 | 161.182 | 37.3708 | -0.0691 | 4 | 0 | 17 | 55.73 |
CC1CS(=O)(=O)N(N1)C=C | C=CN1NC(C)CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)CCNN1 | 162.214 | 38.4205 | -0.3316 | 3 | 1 | 20 | 49.41 |
C=CC=COC1=NSN=N1 | C=CC=COc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 155.182 | 37.669 | 1.0116 | 5 | 0 | 15 | 47.9 |
C1NC2CC3=CSN=C3C12 | c1snc2c1CC1NCC21 | false | C1CC2CC3CCC3C2C1 | c1snc2c1CC1NCC21 | 152.222 | 40.3497 | 0.7546 | 3 | 1 | 18 | 24.92 |
CN1C=C(Cl)C(C=NO)=C1 | Cn1cc(Cl)c(C=NO)c1 | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 158.588 | 39.8035 | 1.4866 | 3 | 1 | 17 | 37.52 |
S=C1NCC=C(N1)C1CN1 | S=C1NCC=C(C2CN2)N1 | false | CC1CCCC(C2CC2)C1 | S=C1NCC=C(C2CN2)N1 | 155.226 | 43.6101 | -0.6802 | 2 | 3 | 19 | 46 |
CC(=O)CS(=O)(=O)N1CC1 | CC(=O)CS(=O)(=O)N1CC1 | true | CC(C)CC(C)(C)C1CC1 | C1CN1 | 163.198 | 36.0408 | -0.7792 | 3 | 0 | 19 | 54.22 |
C=CC1=CNC(=S)NC1=C | C=CC1=CNC(=S)NC1=C | true | CCC1CCC(C)CC1C | C=C1C=CNC(=S)N1 | 152.222 | 46.2894 | 1.0477 | 1 | 2 | 18 | 24.06 |
C=CC=CN1SC(=O)N=N1 | C=CC=Cn1nnc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1nn[nH]s1 | 155.182 | 39.696 | 0.3565 | 5 | 0 | 15 | 47.78 |
CS(=O)(=O)C#CC=CC=O | CS(=O)(=O)C#CC=CC=O | true | CCCCCCC(C)(C)C | 158.178 | 37.8238 | -0.253 | 3 | 0 | 16 | 51.21 | |
CC1(C)OC2=C(O)SC=C12 | CC1(C)Oc2c1csc2O | false | CC1CCC2C1CC2(C)C | c1scc2c1CO2 | 156.206 | 39.6378 | 2.0812 | 3 | 1 | 18 | 29.46 |
ClC1=C2NCCN2NC1=O | O=c1[nH]n2c(c1Cl)NCC2 | false | CC1CC2CCCC2C1C | O=c1cc2n([nH]1)CCN2 | 159.576 | 38.5524 | 0.2553 | 3 | 2 | 16 | 49.82 |
CC(NC(=S)NC=O)C=C | C=CC(C)NC(=S)NC=O | false | CCCC(C)CC(C)CC | 158.226 | 44.5924 | 0.1814 | 2 | 2 | 20 | 41.13 | |
CCN1CC(=N)N(C)C1=S | CCN1CC(=N)N(C)C1=S | true | CCC1CC(C)C(C)C1C | N=C1CNC(=S)N1 | 157.242 | 45.3347 | 0.51587 | 2 | 1 | 21 | 30.33 |
C=C1CCONS(=O)(=O)N1 | C=C1CCONS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | C=C1CCONS(=O)(=O)N1 | 164.186 | 34.9002 | -0.7406 | 3 | 2 | 18 | 67.43 |
CC1(C)C(O)C2=NSC=C12 | CC1(C)c2csnc2C1O | false | CC1C2CCCC2C1(C)C | c1snc2c1CC2 | 155.222 | 40.0998 | 1.4677 | 3 | 1 | 19 | 33.12 |
OC12CCC1C=CS2(=O)=O | O=S1(=O)C=CC2CCC21O | false | CC1(C)CCC2CCC21C | O=S1(=O)C=CC2CCC21 | 160.194 | 35.7336 | 0.0271 | 3 | 1 | 18 | 54.37 |
CNC1=C(C=C)N=C(N)S1 | C=Cc1nc(N)sc1NC | false | CCC1CC(C)CC1CC | c1cscn1 | 155.226 | 46.1641 | 1.41 | 4 | 2 | 19 | 50.94 |
NC1=CSC(C2CN2)=C1Cl | Nc1csc(C2CN2)c1Cl | false | CC1CCC(C2CC2)C1C | c1csc(C2CN2)c1 | 174.656 | 44.4851 | 1.628 | 3 | 2 | 17 | 47.96 |
O=S1(=O)NC2CCCC2=C1 | O=S1(=O)C=C2CCCC2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2CCCC2N1 | 159.21 | 37.7775 | 0.3558 | 2 | 1 | 19 | 46.17 |
CC1=CN=C(S1)N(O)C=N | Cc1cnc(N(O)C=N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.198 | 39.9002 | 1.25419 | 4 | 2 | 17 | 60.21 |
CCC1=CSC(C=NO)=N1 | CCc1csc(C=NO)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.21 | 40.8725 | 1.5136 | 4 | 1 | 18 | 45.48 |
CC(C)N=C1SNC=C1N | CC(C)N=c1s[nH]cc1N | false | CC(C)CC1CCCC1C | N=c1cc[nH]s1 | 157.242 | 43.7811 | 0.9675 | 3 | 2 | 21 | 54.17 |
CN(O)S(=O)(=O)C#CCN | CN(O)S(=O)(=O)C#CCN | true | CCCCC(C)(C)C(C)C | 164.186 | 35.2997 | -1.4432 | 4 | 2 | 18 | 83.63 | |
CC(=O)S(=O)(=O)CC1CN1 | CC(=O)S(=O)(=O)CC1CN1 | true | CC(C)C(C)(C)CC1CC1 | C1CN1 | 163.198 | 36.2585 | -1.0805 | 4 | 1 | 19 | 73.15 |
C=C1OCS(=O)(=O)C1C#C | C#CC1C(=C)OCS1(=O)=O | false | CCC1C(C)CCC1(C)C | C=C1CS(=O)(=O)CO1 | 158.178 | 36.6328 | -0.0956 | 3 | 0 | 16 | 43.37 |
CC(=C)C1(O)CNS1(=O)=O | C=C(C)C1(O)CNS1(=O)=O | false | CC(C)C1(C)CCC1(C)C | O=S1(=O)CCN1 | 163.198 | 36.6863 | -0.8159 | 3 | 2 | 19 | 66.4 |
CC1(CS(O)(=O)=O)CCN1 | CC1(CS(=O)(=O)O)CCN1 | false | CC(C)(C)CC1(C)CCC1 | C1CNC1 | 165.214 | 37.4403 | -0.3738 | 3 | 2 | 21 | 66.4 |
OC(C#C)C1CS(=O)(=O)C1 | C#CC(O)C1CS(=O)(=O)C1 | false | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 160.194 | 36.9836 | -0.9749 | 3 | 1 | 18 | 54.37 |
CN(C)C1=C2COC2=NS1 | CN(C)c1snc2c1CO2 | false | CC(C)C1CCC2CCC21 | c1snc2c1CO2 | 156.21 | 40.773 | 1.1015 | 4 | 0 | 18 | 25.36 |
NC(=S)NN=CCCC=C | C=CCCC=NNC(N)=S | false | CCCCCCCC(C)C | 157.242 | 47.8441 | 0.7716 | 2 | 2 | 21 | 50.41 | |
CC1=NCCS(=O)(=O)N1O | CC1=NCCS(=O)(=O)N1O | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCN=CN1 | 164.186 | 35.3883 | -0.5606 | 4 | 1 | 18 | 69.97 |
NCC1=CCC2=C1N=CS2 | NCC1=CCc2scnc21 | false | CCC1CCC2CCCC12 | C1=Cc2ncsc2C1 | 152.222 | 42.8494 | 1.0413 | 3 | 1 | 18 | 38.91 |
CC1=NC(=N)SN1CCO | Cc1nc(=N)sn1CCO | false | CCCC1CC(C)CC1C | N=c1nc[nH]s1 | 159.214 | 37.7815 | -0.27521 | 5 | 2 | 19 | 61.9 |
COC1=CC(NN=C)=NS1 | C=NNc1cc(OC)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 157.198 | 41.8377 | 1.1792 | 5 | 1 | 17 | 46.51 |
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