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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CN(C=C)C(O)=C1Cl | C=Cn1cc(C)c(Cl)c1O | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 157.6 | 42.2308 | 2.25602 | 2 | 1 | 18 | 25.16 |
O=C1SC2=C(CNCC2)S1 | O=c1sc2c(s1)CNCC2 | false | CC1CC2CCCCC2C1 | O=c1sc2c(s1)CNCC2 | 173.262 | 43.8767 | 0.8155 | 4 | 1 | 17 | 29.1 |
CC1=CC(Cl)=C(ON=C)S1 | C=NOc1sc(C)cc1Cl | false | CCCC1CC(C)CC1C | c1ccsc1 | 175.64 | 44.243 | 2.70432 | 3 | 0 | 16 | 21.59 |
CC1C(N1C)C1=CN=NS1 | CC1C(c2cnns2)N1C | false | CC1C(C)C1C1CCCC1 | c1nnsc1C1CN1 | 155.226 | 39.875 | 0.9131 | 4 | 0 | 19 | 28.79 |
CN1NC(=S)NC1=CC#N | CN1NC(=S)NC1=CC#N | true | CCCC1CC(C)CC1C | C=C1NNC(=S)N1 | 154.198 | 40.3284 | -0.32412 | 3 | 2 | 16 | 51.09 |
CNC1=CC(CN)=C(N)S1 | CNc1cc(CN)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 157.242 | 46.1695 | 0.8307 | 4 | 3 | 21 | 64.07 |
CC1(CS(=O)(=O)C1)ON=C | C=NOC1(C)CS(=O)(=O)C1 | false | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 163.198 | 37.6928 | -0.1943 | 4 | 0 | 19 | 55.73 |
O=S1(=O)CCC2=NOC=C12 | O=S1(=O)CCc2nocc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCc2nocc21 | 159.166 | 32.2598 | 0.0044 | 4 | 0 | 15 | 60.17 |
N=C1N=CC2=C1C(=O)SN2 | N=C1N=Cc2[nH]sc(=O)c21 | false | CC1CCC2CCC(C)C12 | N=C1N=Cc2[nH]sc(=O)c21 | 153.166 | 39.3624 | 0.19427 | 3 | 2 | 13 | 69.07 |
NCC1=C2N=CSC2=CS1 | NCc1scc2scnc12 | false | CCC1CCC2CCCC12 | c1nc2cscc2s1 | 170.262 | 45.3884 | 1.8165 | 4 | 1 | 16 | 38.91 |
NC1=C(SC=C1C#N)C#N | N#Cc1csc(C#N)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 149.178 | 38.1614 | 1.07366 | 4 | 1 | 13 | 73.6 |
CC1=CSC(CCC#C)=C1 | C#CCCc1cc(C)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 150.246 | 46.21 | 2.62232 | 1 | 0 | 20 | 0 |
CC(C=O)N(N=C)C(N)=S | C=NN(C(N)=S)C(C)C=O | false | CCC(C)C(CC)C(C)C | 159.214 | 43.6994 | -0.265 | 3 | 1 | 19 | 58.69 | |
O=S1(=O)CNC2COC=C12 | O=S1(=O)CNC2COC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CNC2COC=C21 | 161.182 | 34.7455 | -0.7979 | 4 | 1 | 17 | 55.4 |
C=CNC1=NS(=O)(=O)C=N1 | C=CNC1=NS(=O)(=O)C=N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=NC=N1 | 159.17 | 38.1795 | -0.5528 | 4 | 1 | 15 | 70.89 |
CNC1=NSC(CC#N)=N1 | CNc1nsc(CC#N)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 154.198 | 38.7727 | 0.64588 | 5 | 1 | 16 | 61.6 |
CN1C(=N)OC2=C1SC=C2 | Cn1c(=N)oc2ccsc21 | false | CC1CC2CCCC2C1C | N=c1[nH]c2sccc2o1 | 154.194 | 38.9167 | 1.31227 | 4 | 1 | 16 | 41.92 |
COC1=C2CC=CC2=CS1 | COc1scc2c1CC=C2 | false | CCC1CCC2CCCC12 | C1=Cc2cscc2C1 | 152.218 | 43.609 | 2.326 | 2 | 0 | 18 | 9.23 |
NC(=O)CS(=O)(=O)C1CC1 | NC(=O)CS(=O)(=O)C1CC1 | true | CC(C)CC(C)(C)C1CC1 | C1CC1 | 163.198 | 36.0032 | -0.9511 | 3 | 1 | 19 | 77.23 |
CC12COC1C=CS2(=O)=O | CC12COC1C=CS2(=O)=O | true | CC1(C)CCC2CCC21C | O=S1(=O)C=CC2OCC21 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
CCC1=CC(=O)C(Cl)=CN1 | CCc1cc(=O)c(Cl)c[nH]1 | false | CCC1CCC(C)C(C)C1 | O=c1cc[nH]cc1 | 157.6 | 41.4507 | 1.5907 | 1 | 1 | 18 | 32.86 |
CC1C=NOC1S(C)(=O)=O | CC1C=NOC1S(C)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=NOCC1 | 163.198 | 37.3728 | 0.0092 | 4 | 0 | 19 | 55.73 |
CC1(N)CNC2=C1SN=C2 | CC1(N)CNc2cnsc21 | false | CC1(C)CCC2CCCC21 | c1nsc2c1NCC2 | 155.226 | 42.1431 | 0.7425 | 4 | 2 | 19 | 50.94 |
CC1CC(N)C2=NSC=C12 | CC1CC(N)c2nscc21 | false | CC1CC(C)C2CCCC12 | c1snc2c1CCC2 | 154.238 | 42.0744 | 1.6501 | 3 | 1 | 20 | 38.91 |
CCC(=O)C1=C(C)N=NS1 | CCC(=O)c1snnc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 156.21 | 39.2675 | 1.43922 | 4 | 0 | 18 | 42.85 |
NC(=S)NCCC=CC=C | C=CC=CCCNC(N)=S | false | CCCCCCCC(C)C | 156.254 | 48.7421 | 0.9519 | 1 | 2 | 22 | 38.05 | |
CC(C)CC1=CNC(=O)S1 | CC(C)Cc1c[nH]c(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 157.238 | 43.4817 | 1.6349 | 2 | 1 | 21 | 32.86 |
CC1=CC2OC2(C)S1(=O)=O | CC1=CC2OC2(C)S1(=O)=O | true | CC1CC2CC2(C)C1(C)C | O=S1(=O)C=CC2OC21 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 46.67 |
CN1SC(=NC1=O)C(C)=C | C=C(C)c1nc(=O)n(C)s1 | false | CC(C)C1CC(C)C(C)C1 | O=c1ncs[nH]1 | 156.21 | 42.063 | 0.8749 | 4 | 0 | 18 | 34.89 |
NN1C(=C)OC=CS1(=O)=O | C=C1OC=CS(=O)(=O)N1N | false | CC1CCCC(C)(C)C1C | C=C1NS(=O)(=O)C=CO1 | 162.17 | 34.3112 | -0.5355 | 4 | 1 | 16 | 72.63 |
CCC(=CC#N)S(C)(=O)=O | CCC(=CC#N)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 159.21 | 38.8308 | 0.84848 | 3 | 0 | 19 | 57.93 | |
CNCC1=C(C=O)C=NS1 | CNCc1sncc1C=O | false | CCCC1CCCC1CC | c1cnsc1 | 156.21 | 40.2652 | 0.675 | 4 | 1 | 18 | 41.99 |
CS(=O)(=O)C(C#N)C1CO1 | CS(=O)(=O)C(C#N)C1CO1 | true | CCC(C1CC1)C(C)(C)C | C1CO1 | 161.182 | 33.9848 | -0.67802 | 4 | 0 | 17 | 70.46 |
O=C1CNC(=S)N2CCC12 | O=C1CNC(=S)N2CCC12 | true | CC1CCC(C)C2CCC12 | O=C1CNC(=S)N2CCC12 | 156.21 | 40.7187 | -0.4821 | 2 | 1 | 18 | 32.34 |
CC1(C)OC2=CSN=C2O1 | CC1(C)Oc2csnc2O1 | false | CC1(C)CC2CCCC2C1 | c1snc2c1OCO2 | 157.194 | 37.449 | 1.6504 | 4 | 0 | 17 | 31.35 |
COS(=O)(=O)C(=C)C(C)O | C=C(C(C)O)S(=O)(=O)OC | false | CCC(C)(C)C(C)C(C)C | 166.198 | 36.7496 | -0.1429 | 4 | 1 | 20 | 63.6 | |
CC(CN)N(O)S(C)(=O)=O | CC(CN)N(O)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 168.218 | 36.9857 | -1.0156 | 4 | 2 | 22 | 83.63 | |
CC1=C(NCCN)SC=N1 | Cc1ncsc1NCCN | false | CCCCC1CCCC1C | c1cscn1 | 157.242 | 44.3951 | 0.82212 | 4 | 2 | 21 | 50.94 |
CCN(CC)S(=O)(=O)CC | CCN(CC)S(=O)(=O)CC | true | CCC(CC)C(C)(C)CC | 165.258 | 42.3818 | 0.6779 | 2 | 0 | 25 | 37.38 | |
O=S1(=O)CC2OC3CC2C13 | O=S1(=O)CC2OC3CC2C31 | false | CC1(C)CC2CC3CC2C31 | O=S1(=O)CC2OC3CC2C31 | 160.194 | 34.3428 | -0.4293 | 3 | 0 | 18 | 43.37 |
CS(=O)(=O)NC(C#C)C#C | C#CC(C#C)NS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 157.194 | 39.4335 | -0.8294 | 2 | 1 | 17 | 46.17 | |
NC(=S)NC1=CCOC1=C | C=C1OCC=C1NC(N)=S | false | CC(C)CC1CCCC1C | C=C1C=CCO1 | 156.21 | 43.0961 | 0.2474 | 2 | 2 | 18 | 47.28 |
CCC1=C(CO)C=C(N)S1 | CCc1sc(N)cc1CO | false | CCC1CC(C)CC1CC | c1ccsc1 | 157.238 | 44.0322 | 1.385 | 3 | 2 | 21 | 46.25 |
NC1=NN2C=COC2=C1Cl | Nc1nn2ccoc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2occn2n1 | 157.56 | 36.8804 | 1.1629 | 4 | 1 | 14 | 56.46 |
N=C1NCC2C1CS2(=O)=O | N=C1NCC2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | N=C1NCC2C1CS2(=O)=O | 160.198 | 36.7942 | -1.01993 | 3 | 2 | 18 | 70.02 |
NC(=S)NNC1CCCC1 | NC(=S)NNC1CCCC1 | true | CC(C)CCC1CCCC1 | C1CCCC1 | 159.258 | 45.3128 | 0.2668 | 2 | 3 | 23 | 50.08 |
COC(C)S(=O)(=O)CC=C | C=CCS(=O)(=O)C(C)OC | false | CCCC(C)(C)C(C)CC | 164.226 | 40.4548 | 0.5796 | 3 | 0 | 22 | 43.37 | |
OC1=CSC2=C1NCCC2 | Oc1csc2c1NCCC2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)CCCN2 | 155.222 | 42.7945 | 1.8118 | 3 | 2 | 19 | 32.26 |
OC1=C(NCC=C)N=NS1 | C=CCNc1nnsc1O | false | CCCCC1CCCC1C | c1csnn1 | 157.198 | 40.2605 | 0.8416 | 5 | 2 | 17 | 58.04 |
NC(=N)C1=C2NCC2=CS1 | N=C(N)c1scc2c1NC2 | false | CC(C)C1CCC2CCC21 | c1scc2c1CN2 | 153.21 | 42.6618 | 0.95767 | 3 | 3 | 17 | 61.9 |
CC=C1OCC2=C1SC=C2 | CC=C1OCc2ccsc21 | false | CCC1CCC2CCCC12 | C=C1OCc2ccsc21 | 152.218 | 42.759 | 2.6391 | 2 | 0 | 18 | 9.23 |
O=CNCCC1=CSC=C1 | O=CNCCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 155.222 | 42.0897 | 1.0366 | 2 | 1 | 19 | 29.1 |
CC(C)=CC1=CSC=C1O | CC(C)=Cc1cscc1O | false | CC(C)CC1CCCC1C | c1ccsc1 | 154.234 | 45.3088 | 2.8769 | 2 | 1 | 20 | 20.23 |
NC1=NC2=C(S1)C1CC2C1 | Nc1nc2c(s1)C1CC2C1 | false | CC1CC2C3CC(C3)C2C1 | c1nc2c(s1)C1CC2C1 | 152.222 | 41.2424 | 1.6999 | 3 | 1 | 18 | 38.91 |
OC1=CSC(CCC#C)=C1 | C#CCCc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.218 | 43.1378 | 2.0195 | 2 | 1 | 18 | 20.23 |
CC1=CC(Cl)=CN1CC=C | C=CCn1cc(Cl)cc1C | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 155.628 | 44.376 | 2.63592 | 1 | 0 | 20 | 4.93 |
CC=CCOC1=CC=NS1 | CC=CCOc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.222 | 42.423 | 2.098 | 3 | 0 | 19 | 22.12 |
CNS(=O)(=O)C1(C)CC1O | CNS(=O)(=O)C1(C)CC1O | true | CCC(C)(C)C1(C)CC1C | C1CC1 | 165.214 | 37.0083 | -0.9411 | 3 | 2 | 21 | 66.4 |
CC(=N)NC1=NSC=C1O | CC(=N)Nc1nscc1O | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.198 | 40.8022 | 1.25777 | 4 | 3 | 17 | 69 |
NN=CC1=C2COC2=CS1 | NN=Cc1scc2c1CO2 | false | CCCC1CCC2CCC12 | c1scc2c1CO2 | 154.194 | 40.4324 | 0.9331 | 4 | 1 | 16 | 47.61 |
OS(=O)(=O)C1=CNC2CC12 | O=S(=O)(O)C1=CNC2CC12 | false | CC(C)(C)C1CCC2CC21 | C1=CC2CC2N1 | 161.182 | 34.6623 | -0.2927 | 3 | 2 | 17 | 66.4 |
NS(=O)(=O)CC(C=C)C=C | C=CC(C=C)CS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 161.226 | 41.8582 | 0.2631 | 2 | 1 | 21 | 60.16 | |
CN1C(=O)SC2=C1C=CN2 | Cn1c(=O)sc2[nH]ccc21 | false | CC1CC2CCCC2C1C | O=c1[nH]c2cc[nH]c2s1 | 154.194 | 41.4167 | 0.9281 | 3 | 1 | 16 | 37.79 |
CN1C2C(NC1=S)C2(C)N | CN1C(=S)NC2C1C2(C)N | false | CC1CC2C(C1C)C2(C)C | S=C1NC2CC2N1 | 157.242 | 43.6651 | -0.7255 | 2 | 2 | 21 | 41.29 |
NC1CC1C1=C(N)C=CS1 | Nc1ccsc1C1CC1N | false | CC1CCCC1C1CC1C | c1csc(C2CC2)c1 | 154.238 | 44.0648 | 1.1449 | 3 | 2 | 20 | 52.04 |
O=S1(=O)CCC2(CN2)C=C1 | O=S1(=O)C=CC2(CC1)CN2 | false | CC1(C)CCC2(CC1)CC2 | O=S1(=O)C=CC2(CC1)CN2 | 159.21 | 38.2775 | -0.3394 | 3 | 1 | 19 | 56.08 |
O1C=C2C3=CSN=C3C2=N1 | c1onc2c1-c1csnc1-2 | false | C1CC2C(C1)C1CCCC21 | c1onc2c1-c1csnc1-2 | 150.162 | 36.605 | 1.7785 | 4 | 0 | 12 | 38.92 |
CN1C2=C(O)C(Cl)=C1CC2 | Cn1c2c(O)c(Cl)c1CC2 | false | CC1C(C)C2CCC1C2C | c1cc2[nH]c1CC2 | 157.6 | 39.4958 | 1.4827 | 2 | 1 | 18 | 25.16 |
CC(O)=C(O)C1=CSN=C1 | CC(O)=C(O)c1cnsc1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 157.194 | 39.9656 | 1.9476 | 4 | 2 | 17 | 53.35 |
NC1=C(N=NS1)C(=C)C=C | C=CC(=C)c1nnsc1N | false | CCC(C)C1CCCC1C | c1csnn1 | 153.21 | 43.5524 | 1.3195 | 4 | 1 | 17 | 51.8 |
CC1=NNC(=S)NCCC1 | CC1=NNC(=S)NCCC1 | true | CC1CCCCC(C)CC1 | S=C1NCCCC=NN1 | 157.242 | 46.0794 | 0.6202 | 2 | 2 | 21 | 36.42 |
CN1CCCCNNC1=S | CN1CCCCNNC1=S | true | CC1CCCCCCC1C | S=C1NCCCCNN1 | 159.258 | 45.6004 | 0.0911 | 2 | 2 | 23 | 27.3 |
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 | 162.21 | 38.3476 | -0.4221 | 3 | 1 | 20 | 54.37 |
CNC(=S)NCCC1CC1 | CNC(=S)NCCC1CC1 | true | CCC(C)CCCC1CC1 | C1CC1 | 158.27 | 47.0014 | 0.8804 | 1 | 2 | 24 | 24.06 |
C1OC1C=CC1=NN=NS1 | C(=CC1CO1)c1nnns1 | false | C1CCC(CCC2CC2)C1 | C(=CC1CO1)c1nnns1 | 155.182 | 36.478 | 0.3451 | 5 | 0 | 15 | 51.2 |
CC1CC(C1)N(C)C(N)=S | CC1CC(N(C)C(N)=S)C1 | false | CC1CC(C(C)C(C)C)C1 | C1CCC1 | 158.27 | 46.7344 | 0.9603 | 1 | 1 | 24 | 29.26 |
NC1=CC(=CS1)C(=C)C=C | C=CC(=C)c1csc(N)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 151.234 | 47.9624 | 2.5295 | 2 | 1 | 19 | 26.02 |
CS(=O)(=O)NOCCC#C | C#CCCONS(C)(=O)=O | false | CCCCCCC(C)(C)C | 163.198 | 37.3815 | -0.5095 | 3 | 1 | 19 | 55.4 | |
NC(=O)CCC1=NSN=C1 | NC(=O)CCc1cnsn1 | false | CC(C)CCC1CCCC1 | c1cnsn1 | 157.198 | 37.4244 | -0.044 | 4 | 1 | 17 | 68.87 |
CC(C#C)C1=NSN=C1C | C#CC(C)c1nsnc1C | false | CCC(C)C1CCCC1C | c1cnsn1 | 152.222 | 41.894 | 1.58322 | 3 | 0 | 18 | 25.78 |
CN(CCO)NS(C)(=O)=O | CN(CCO)NS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 168.218 | 37.6953 | -1.6253 | 4 | 2 | 22 | 69.64 | |
OS(=O)(=O)C1C2CCOC12 | O=S(=O)(O)C1C2CCOC21 | false | CC(C)(C)C1C2CCCC21 | C1CC2CC2O1 | 164.182 | 33.1836 | -0.3385 | 3 | 1 | 18 | 63.6 |
OCC(=C)C1=CSNC1=O | C=C(CO)c1cs[nH]c1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 157.194 | 41.0595 | 0.4419 | 3 | 2 | 17 | 53.09 |
CC1=CN=C(C=C)C(Cl)=C1 | C=Cc1ncc(C)cc1Cl | false | CCC1CCC(C)CC1C | c1ccncc1 | 153.612 | 44.075 | 2.68642 | 1 | 0 | 18 | 12.89 |
NCCCCC1=NC=CS1 | NCCCCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 156.254 | 44.1064 | 1.4245 | 3 | 1 | 22 | 38.91 |
O=S1(=O)C=C(C#N)C2NC12 | N#CC1=CS(=O)(=O)C2NC12 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)C=CC2NC21 | 156.166 | 33.3275 | -0.87982 | 4 | 1 | 14 | 79.87 |
CC1C(O)C1C1=NC=NS1 | CC1C(O)C1c1ncns1 | false | CC1C(C)C1C1CCCC1 | c1nsc(C2CC2)n1 | 156.21 | 37.8208 | 0.6323 | 4 | 1 | 18 | 46.01 |
CCCC1=CSC(N1)=NC | CCCc1csc(=NC)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 156.254 | 44.1517 | 1.5592 | 2 | 1 | 22 | 28.15 |
NC1=C(O)SC2=C1SC=C2 | Nc1c(O)sc2ccsc12 | false | CC1CC2CCCC2C1C | c1cc2sccc2s1 | 171.246 | 45.7792 | 2.2506 | 4 | 2 | 15 | 46.25 |
OC1CCCC2=NSN=C12 | OC1CCCc2nsnc21 | false | CC1CCCC2CCCC12 | C1CCc2nsnc2C1 | 156.21 | 37.8068 | 0.9078 | 4 | 1 | 18 | 46.01 |
CC(O)C(=C)S(=O)(=O)C=O | C=C(C(C)O)S(=O)(=O)C=O | false | CCC(C)(C)C(C)C(C)C | 164.182 | 36.4911 | -0.5141 | 4 | 1 | 18 | 71.44 | |
C=C1OS(=O)(=O)C2COC12 | C=C1OS(=O)(=O)C2COC12 | true | CC1CC(C)(C)C2CCC12 | C=C1OS(=O)(=O)C2COC12 | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 52.6 |
ON=C1CNC(=S)N2CC12 | ON=C1CNC(=S)N2CC12 | true | CCC1CCC(C)C2CC12 | N=C1CNC(=S)N2CC12 | 157.198 | 40.3162 | -0.6111 | 3 | 2 | 17 | 47.63 |
NN=C1C=CSN1CC#C | C#CCn1sccc1=NN | false | CCCC1CCCC1CC | N=c1ccs[nH]1 | 153.21 | 40.8924 | -0.0428 | 4 | 1 | 17 | 43.31 |
NNC(=N)OC1=CC=CS1 | N=C(NN)Oc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 157.198 | 39.9968 | 0.52497 | 4 | 3 | 17 | 71.13 |
CNNC(=O)C1=CC=NS1 | CNNC(=O)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.198 | 38.6399 | 0.0073 | 4 | 2 | 17 | 54.02 |
ClC1=COC2=C1C=NNC2 | Clc1coc2c1C=NNC2 | false | CC1CCC2CCCCC12 | C1=NNCc2occc21 | 156.572 | 38.1517 | 1.3701 | 3 | 1 | 15 | 37.53 |
OC1=CC2=CC(O)=CN2S1 | Oc1cc2cc(O)sn2c1 | false | CC1CC2CC(C)CC2C1 | c1cc2ccsn2c1 | 155.178 | 38.6036 | 1.412 | 4 | 2 | 15 | 44.87 |
CCCC1=CC(C)=C(O)S1 | CCCc1cc(C)c(O)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 156.25 | 44.7158 | 2.71462 | 2 | 1 | 22 | 20.23 |
CC1CC2NC(=S)NC2=C1 | CC1C=C2NC(=S)NC2C1 | false | CC1CC2CC(C)CC2C1 | S=C1NC2=CCCC2N1 | 154.238 | 44.5214 | 0.7564 | 1 | 2 | 20 | 24.06 |
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