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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NS(=O)(=O)C=C1CCNC1 | NS(=O)(=O)C=C1CCNC1 | true | CC(C)(C)CC1CCCC1 | C=C1CCNC1 | 162.214 | 38.6769 | -0.8479 | 3 | 2 | 20 | 72.19 |
CN(NC=CC#N)C(N)=S | CN(NC=CC#N)C(N)=S | true | CCCCCC(C)C(C)C | 156.214 | 42.4371 | -0.29632 | 3 | 2 | 18 | 65.08 | |
CC(C(C)=O)C1=NN=NS1 | CC(=O)C(C)c1nnns1 | false | CC(C)C(C)C1CCCC1 | c1nnns1 | 157.198 | 36.8 | 0.6256 | 5 | 0 | 17 | 55.74 |
CNNC(=O)C1=NSC=C1 | CNNC(=O)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.198 | 38.6399 | 0.0073 | 4 | 2 | 17 | 54.02 |
S=C1NC2CC22CC=CN12 | S=C1NC2CC23CC=CN13 | false | CC1CC2CC23CCCC13 | S=C1NC2CC23CC=CN13 | 152.222 | 42.4657 | 0.605 | 1 | 1 | 18 | 15.27 |
CC=CC=CC1=CSN=C1 | CC=CC=Cc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
NCC1=CC=CC(N)=C1Cl | NCc1cccc(N)c1Cl | false | CCC1CCCC(C)C1C | c1ccccc1 | 156.616 | 43.7558 | 1.3809 | 2 | 2 | 19 | 52.04 |
CC(=O)C1=CC(CO)=CS1 | CC(=O)c1cc(CO)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 156.206 | 40.2463 | 1.443 | 3 | 1 | 18 | 37.3 |
NC1CS(=O)(=O)NC2CC12 | NC1CS(=O)(=O)NC2CC12 | true | CC1CC(C)(C)CC2CC12 | O=S1(=O)CCC2CC2N1 | 162.214 | 36.7929 | -1.3648 | 3 | 2 | 20 | 72.19 |
OC1C2OC(=C)S(=O)(=O)C12 | C=C1OC2C(O)C2S1(=O)=O | false | CC1C2CC(C)C(C)(C)C12 | C=C1OC2CC2S1(=O)=O | 162.166 | 32.7276 | -0.9857 | 4 | 1 | 16 | 63.6 |
O=C1CNC2C1CS2(=O)=O | O=C1CNC2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=C1CNC2C1CS2(=O)=O | 161.182 | 34.0745 | -1.4706 | 4 | 1 | 17 | 63.24 |
O=C1SC=CN1CC1CN1 | O=c1sccn1CC1CN1 | false | CC1CCCC1CC1CC1 | O=c1sccn1CC1CN1 | 156.21 | 40.3697 | -0.1184 | 4 | 1 | 18 | 43.94 |
CC(C)=C(CO)S(N)(=O)=O | CC(C)=C(CO)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 165.214 | 38.567 | -0.4389 | 3 | 2 | 21 | 80.39 | |
CC1C(CC#C)OS1(=O)=O | C#CCC1OS(=O)(=O)C1C | false | CCCC1CC(C)(C)C1C | O=S1(=O)CCO1 | 160.194 | 36.7048 | 0.1268 | 3 | 0 | 18 | 43.37 |
NS(=O)(=O)OCCCC=C | C=CCCCOS(N)(=O)=O | false | CCCCCCC(C)(C)C | 165.214 | 38.4902 | 0.1727 | 3 | 1 | 21 | 69.39 | |
O=S1(=O)CCNC2(CC2)C1 | O=S1(=O)CCNC2(CC2)C1 | true | CC1(C)CCCC2(CC2)C1 | O=S1(=O)CCNC2(CC2)C1 | 161.226 | 38.6215 | -0.463 | 3 | 1 | 21 | 46.17 |
NC1=C(Cl)C(CC#N)=CN1 | N#CCc1c[nH]c(N)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 155.588 | 39.5321 | 1.31638 | 2 | 2 | 16 | 65.6 |
CN1C=C(Cl)C(=C1)C1CC1 | Cn1cc(Cl)c(C2CC2)c1 | false | CC1CC(C)C(C2CC2)C1 | c1cc(C2CC2)c[nH]1 | 155.628 | 42.398 | 2.5559 | 1 | 0 | 20 | 4.93 |
C#CCCOC1=CSC=C1 | C#CCCOc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 152.218 | 43.264 | 2.1502 | 2 | 0 | 18 | 9.23 |
O=S(=O)(C#C)N1CCN=C1 | C#CS(=O)(=O)N1C=NCC1 | false | CCC(C)(C)C1CCCC1 | C1=NCCN1 | 158.182 | 37.8178 | -0.7492 | 3 | 0 | 16 | 49.74 |
C=C1NC(=S)N2CC2C1=C | C=C1NC(=S)N2CC2C1=C | true | CC1CC(C)C2CC2C1C | C=C1NC(=S)N2CC2C1=C | 152.222 | 44.5077 | 0.6286 | 1 | 1 | 18 | 15.04 |
CCNC1=CNC(S1)=NC | CCNc1c[nH]c(=NC)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 157.242 | 44.3204 | 1.0385 | 3 | 2 | 21 | 40.18 |
ClC1=CN=NC(C#C)=C1Cl | C#Cc1nncc(Cl)c1Cl | false | CCC1CCCC(C)C1C | c1ccnnc1 | 173.002 | 39.987 | 1.7647 | 2 | 0 | 12 | 25.78 |
CCC1=C(NSC1=O)C#N | CCc1c(C#N)[nH]sc1=O | false | CCC1CCC(C)C1CC | O=c1cc[nH]s1 | 154.194 | 39.0327 | 0.87048 | 3 | 1 | 16 | 56.65 |
CNC(=S)N(O)C1(C)CC1 | CNC(=S)N(O)C1(C)CC1 | true | CCC(C)C(C)C1(C)CC1 | C1CC1 | 160.242 | 42.9222 | 0.7344 | 2 | 2 | 22 | 35.5 |
CC=CC1=C(Cl)C(N)=CO1 | CC=Cc1occ(N)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 157.6 | 42.8384 | 2.5483 | 2 | 1 | 18 | 39.16 |
CC1=NN=C(C#C)S1(=O)=O | C#CC1=NN=C(C)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)C=NN=C1 | 156.166 | 38.2968 | -0.2201 | 4 | 0 | 14 | 58.86 |
CC(=C)CC1=CC(C)=CS1 | C=C(C)Cc1cc(C)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 152.262 | 47.574 | 3.17512 | 1 | 0 | 22 | 0 |
CNN=C1NC=C(S1)C#C | C#Cc1c[nH]c(=NNC)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 153.21 | 41.2274 | 0.0926 | 3 | 2 | 17 | 40.18 |
O=S1(=O)C2OC2CC2OC12 | O=S1(=O)C2OC2CC2OC21 | false | CC1(C)C2CC2CC2CC21 | O=S1(=O)C2OC2CC2OC21 | 162.166 | 30.8588 | -0.7453 | 4 | 0 | 16 | 59.2 |
CC1CNS(=O)(=O)NC1=O | CC1CNS(=O)(=O)NC1=O | true | CC1CCC(C)(C)CC1C | O=C1CCNS(=O)(=O)N1 | 164.186 | 34.2292 | -1.4133 | 3 | 2 | 18 | 75.27 |
CC1C(=O)CS(=O)(=O)C1=C | C=C1C(C)C(=O)CS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1CC(=O)CS1(=O)=O | 160.194 | 37.0978 | 0.1337 | 3 | 0 | 18 | 51.21 |
OC1=CC2=C(N1)OC=C2Cl | Oc1cc2c(Cl)coc2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccoc2[nH]1 | 157.556 | 37.2395 | 2.1199 | 2 | 2 | 14 | 49.16 |
NC(=O)N1C=CCNC1=S | NC(=O)N1C=CCNC1=S | true | CC(C)C1CCCCC1C | S=C1NC=CCN1 | 157.198 | 41.1631 | -0.2311 | 2 | 2 | 17 | 58.36 |
CC(=O)OC1=CSN=C1C | CC(=O)Oc1csnc1C | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.194 | 38.16 | 1.37682 | 4 | 0 | 17 | 39.19 |
CC(=O)CC=CS(O)(=O)=O | CC(=O)CC=CS(=O)(=O)O | false | CC(C)CCCC(C)(C)C | 164.182 | 35.9866 | 0.367 | 3 | 1 | 18 | 71.44 | |
NN=CC1=C(N)SC=C1Cl | NN=Cc1c(Cl)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 175.644 | 45.5228 | 1.2763 | 4 | 2 | 16 | 64.4 |
CC(=O)C1=C(C)SNC1=O | CC(=O)c1c(C)s[nH]c1=O | false | CC(C)C1C(C)CCC1C | O=c1ccs[nH]1 | 157.194 | 39.6812 | 0.94742 | 3 | 1 | 17 | 49.93 |
NC1=NC(C=CC#N)=CS1 | N#CC=Cc1csc(N)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 151.194 | 41.1734 | 1.26208 | 4 | 1 | 15 | 62.7 |
CC1=C(O)C(CCO)=CS1 | Cc1scc(CCO)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 158.222 | 41.5106 | 1.29692 | 3 | 2 | 20 | 40.46 |
O=CCNN1CCNC1=S | O=CCNN1CCNC1=S | true | CCCCC1CCCC1C | S=C1NCCN1 | 159.214 | 41.3734 | -1.12 | 3 | 2 | 19 | 44.37 |
CC#CC(=NN)S(O)(=O)=O | CC#CC(=NN)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 162.17 | 36.621 | -0.8303 | 4 | 2 | 16 | 92.75 | |
CNC(=S)N1CCC(=O)N1 | CNC(=S)N1CCC(=O)N1 | true | CCC(C)C1CCC(C)C1 | O=C1CCNN1 | 159.214 | 41.1234 | -0.7724 | 2 | 2 | 19 | 44.37 |
CCC1CS(=O)(=O)OC=C1 | CCC1C=COS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCC=CO1 | 162.21 | 37.7928 | 0.8863 | 3 | 0 | 20 | 43.37 |
NC1CC1C1=C(N)SC=C1 | Nc1sccc1C1CC1N | false | CC1CCCC1C1CC1C | c1cc(C2CC2)cs1 | 154.238 | 44.0648 | 1.1449 | 3 | 2 | 20 | 52.04 |
CN(OC1=CSN=C1)C=N | CN(C=N)Oc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.198 | 39.2887 | 0.97577 | 4 | 1 | 17 | 49.21 |
CC1=NN(N)C2=C1SC=C2 | Cc1nn(N)c2ccsc12 | false | CC1CC(C)C2CCCC12 | c1cc2[nH]ncc2s1 | 153.21 | 42.4974 | 1.12002 | 4 | 1 | 17 | 43.84 |
CCC1(OCS1(=O)=O)C#C | C#CC1(CC)OCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)COC1 | 160.194 | 36.7268 | 0.1284 | 3 | 0 | 18 | 43.37 |
CC1NC(=S)NN=CC1C | CC1C=NNC(=S)NC1C | false | CC1CCCC(C)C(C)C1 | S=C1NCCC=NN1 | 157.242 | 45.9874 | 0.4745 | 2 | 2 | 21 | 36.42 |
OC1=CNC2=C(Cl)C=CN12 | Oc1c[nH]c2c(Cl)ccn12 | false | CC1CCC2C(C)CCC12 | c1cc2[nH]ccn2c1 | 156.572 | 38.4225 | 1.6264 | 2 | 2 | 15 | 40.43 |
CN1OC(CS1(=O)=O)C#C | C#CC1CS(=O)(=O)N(C)O1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCON1 | 161.182 | 35.2558 | -0.805 | 3 | 0 | 17 | 46.61 |
CC=CN(N=CC)C(N)=S | CC=CN(N=CC)C(N)=S | true | CCCC(CCC)C(C)C | 157.242 | 47.6044 | 1.0713 | 2 | 1 | 21 | 41.62 | |
CS(=O)(=O)C1=CC(N)=CN1 | CS(=O)(=O)c1cc(N)c[nH]1 | false | CC1CCC(C(C)(C)C)C1 | c1cc[nH]c1 | 160.198 | 38.3149 | 0.0004 | 3 | 2 | 18 | 75.95 |
CCNCC1=C(O)C=NS1 | CCNCc1sncc1O | false | CCCCC1CCCC1C | c1cnsc1 | 158.226 | 41.1595 | 0.9582 | 4 | 2 | 20 | 45.15 |
CNC(=S)N(C)C(C)CN | CNC(=S)N(C)C(C)CN | true | CCC(C)C(C)C(C)CC | 161.274 | 47.9371 | -0.2303 | 2 | 2 | 25 | 41.29 | |
CC(N(C)C)C1=CSN=N1 | CC(c1csnn1)N(C)C | false | CC(C)C(C)C1CCCC1 | c1csnn1 | 157.242 | 42.011 | 1.1607 | 4 | 0 | 21 | 29.02 |
COC1=C(C)N=C(CO)S1 | COc1sc(CO)nc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.21 | 39.3258 | 0.95242 | 4 | 1 | 19 | 42.35 |
CC1=C(Cl)C(=NO1)C(N)=N | Cc1onc(C(=N)N)c1Cl | false | CC(C)C1CCC(C)C1C | c1cnoc1 | 159.576 | 37.2661 | 0.92049 | 3 | 2 | 16 | 75.9 |
COC(C=O)=CS(C)(=O)=O | COC(C=O)=CS(C)(=O)=O | true | CCC(CC)CC(C)(C)C | 164.182 | 35.9998 | -0.2823 | 4 | 0 | 18 | 60.44 | |
CN1C=C(C)C(=O)C(Cl)=C1 | Cc1cn(C)cc(Cl)c1=O | false | CC1CC(C)C(C)C(C)C1 | O=c1cc[nH]cc1 | 157.6 | 41.43 | 1.34712 | 2 | 0 | 18 | 22 |
CC1NC(=S)NCC11CO1 | CC1NC(=S)NCC12CO2 | false | CC1CCC2(CC2)C(C)C1 | S=C1NCC2(CN1)CO2 | 158.226 | 41.8814 | -0.3784 | 2 | 2 | 20 | 36.59 |
NCC(N)C(=C)S(N)(=O)=O | C=C(C(N)CN)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 165.218 | 39.277 | -1.9254 | 4 | 3 | 21 | 112.2 | |
C=C1OC2=CSN=C2C1=O | C=C1Oc2csnc2C1=O | false | CC1CC2CCCC2C1C | C=C1Oc2csnc2C1=O | 153.162 | 36.2125 | 1.2319 | 4 | 0 | 13 | 39.19 |
OC1CC(C=O)=CS1(=O)=O | O=CC1=CS(=O)(=O)C(O)C1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CCC1 | 162.166 | 33.6906 | -0.7939 | 4 | 1 | 16 | 71.44 |
CN1C(=N)SC=C1CCO | Cn1c(CCO)csc1=N | false | CCCC1CCC(C)C1C | N=c1[nH]ccs1 | 158.226 | 39.9345 | 0.10087 | 4 | 2 | 20 | 49.01 |
CCOS(=O)(=O)C(C)=CC | CC=C(C)S(=O)(=O)OCC | false | CCCC(C)(C)C(C)CC | 164.226 | 39.9768 | 1.2764 | 3 | 0 | 22 | 43.37 | |
CC1(C)CS(=O)(=O)N1C=C | C=CN1C(C)(C)CS1(=O)=O | false | CCC1C(C)(C)CC1(C)C | O=S1(=O)CCN1 | 161.226 | 39.9018 | 0.5539 | 2 | 0 | 21 | 37.38 |
NC1=C2CC=CN2C(=N)S1 | N=c1sc(N)c2n1C=CC2 | false | CC1CC(C)C2CCCC12 | N=c1scc2n1C=CC2 | 153.21 | 41.6101 | 0.63807 | 4 | 2 | 17 | 54.8 |
NNC(=S)N1OC2CC1C2 | NNC(=S)N1OC2CC1C2 | true | CCC(C)C1CC2CC1C2 | C1C2CC1ON2 | 159.214 | 39.6551 | -0.4872 | 3 | 2 | 19 | 50.52 |
CC(C)(C)N=C1NN=CS1 | CC(C)(C)N=c1[nH]ncs1 | false | CC(C)(C)CC1CCCC1 | N=c1[nH]ncs1 | 157.242 | 41.7807 | 1.1704 | 3 | 1 | 21 | 41.04 |
CC(C)(CS(O)(=O)=O)C#N | CC(C)(C#N)CS(=O)(=O)O | false | CCC(C)(C)CC(C)(C)C | 163.198 | 35.8096 | 0.42398 | 3 | 1 | 19 | 78.16 | |
CN1OC2=C(C=CS2)C1=N | Cn1oc2sccc2c1=N | false | CC1CC2CCCC2C1C | N=c1[nH]oc2sccc12 | 154.194 | 38.9167 | 1.31227 | 4 | 1 | 16 | 41.92 |
CC1CC2=C(C1)C(=N)SN2 | CC1Cc2[nH]sc(=N)c2C1 | false | CC1CC2CCC(C)C2C1 | N=c1s[nH]c2c1CCC2 | 154.238 | 41.0964 | 1.29037 | 2 | 2 | 20 | 39.64 |
CC1CON2C1CS2(=O)=O | CC1CON2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=S1(=O)CC2CCON21 | 163.198 | 34.5298 | -0.4183 | 3 | 0 | 19 | 46.61 |
CC1=CC(C=C)=C(CN)S1 | C=Cc1cc(C)sc1CN | false | CCC1CC(C)CC1CC | c1ccsc1 | 153.25 | 47.0384 | 2.15822 | 2 | 1 | 21 | 26.02 |
CCC#CC(=C)S(N)(=O)=O | C=C(C#CCC)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 159.21 | 40.3142 | 0.202 | 2 | 1 | 19 | 60.16 | |
CC1(CNC(N)=S)CCO1 | CC1(CNC(N)=S)CCO1 | true | CC(C)CCC1(C)CCC1 | C1COC1 | 160.242 | 43.7621 | -0.0014 | 2 | 2 | 22 | 47.28 |
NC1CC11CCNS1(=O)=O | NC1CC12CCNS2(=O)=O | false | CC1CC12CCCC2(C)C | O=S1(=O)NCCC12CC2 | 162.214 | 36.8629 | -1.2207 | 3 | 2 | 20 | 72.19 |
CCC=C1NC(=S)NC=C1 | CCC=C1C=CNC(=S)N1 | false | CCCC1CCCC(C)C1 | C=C1C=CNC(=S)N1 | 154.238 | 46.3834 | 1.2717 | 1 | 2 | 20 | 24.06 |
COCC1=CSC(C=O)=N1 | COCc1csc(C=O)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.194 | 38.2145 | 1.102 | 4 | 0 | 17 | 39.19 |
CNC=NC1=CSNC1=O | CNC=Nc1cs[nH]c1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 157.198 | 42.1514 | 0.3156 | 3 | 2 | 17 | 57.25 |
C=C(C=O)C1=CNC(=O)S1 | C=C(C=O)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 155.178 | 40.0377 | 0.6485 | 3 | 1 | 15 | 49.93 |
C=CS(=O)(=O)NC(=N)C=O | C=CS(=O)(=O)NC(=N)C=O | true | CCC(C)CC(C)(C)CC | 162.17 | 36.0432 | -0.77453 | 4 | 2 | 16 | 87.09 | |
CS(=O)(=O)OC=NN1CC1 | CS(=O)(=O)OC=NN1CC1 | true | CC(C)(C)CCCC1CC1 | C1CN1 | 164.186 | 35.9938 | -0.7785 | 5 | 0 | 18 | 58.74 |
C1NC1C1=C2CNC2=CS1 | c1sc(C2CN2)c2c1NC2 | false | C1CC1C1CCC2CCC21 | c1sc(C2CN2)c2c1NC2 | 152.222 | 42.3894 | 1.3179 | 3 | 2 | 18 | 33.97 |
CC1CC2=C(CO)SC=C12 | CC1Cc2c1csc2CO | false | CCC1CCC2C(C)CC12 | c1scc2c1CC2 | 154.234 | 42.3608 | 1.9 | 2 | 1 | 20 | 20.23 |
NCC1=NC2=C(CCN2)S1 | NCc1nc2c(s1)CCN2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCN2 | 155.226 | 42.1991 | 0.5698 | 4 | 2 | 19 | 50.94 |
CCC1(O)C(O)CS1(=O)=O | CCC1(O)C(O)CS1(=O)=O | true | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCC1 | 166.198 | 35.0344 | -1.1257 | 4 | 2 | 20 | 74.6 |
CC(N)C1=NC=C(S1)C#C | C#Cc1cnc(C(C)N)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 152.222 | 42.6514 | 1.1441 | 3 | 1 | 18 | 38.91 |
O=S1(=O)NC2CC=CC2N1 | O=S1(=O)NC2C=CCC2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)NC2C=CCC2N1 | 160.198 | 36.5242 | -0.8789 | 2 | 2 | 18 | 58.2 |
CC(CNC=O)NC(N)=S | CC(CNC=O)NC(N)=S | true | CCCCC(C)CC(C)C | 161.23 | 43.4498 | -1.0459 | 2 | 3 | 21 | 67.15 | |
CC1=CC2=C(CC1)SC=C2 | CC1=Cc2ccsc2CC1 | false | CC1CCC2CCCC2C1 | C1=Cc2ccsc2CC1 | 150.246 | 46.291 | 3.0976 | 1 | 0 | 20 | 0 |
NCCC1=C(N)SC(N)=C1 | NCCc1cc(N)sc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.242 | 45.9022 | 0.4137 | 4 | 3 | 21 | 78.06 |
NCCCC1=NC(=O)NS1 | NCCCc1nc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 159.214 | 40.1101 | -0.2773 | 4 | 2 | 19 | 71.77 |
NCCON1SC=CC1=N | N=c1ccsn1OCCN | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 159.214 | 38.6651 | -0.58363 | 5 | 2 | 19 | 64.03 |
OC1=CSN=C1CCC=C | C=CCCc1nscc1O | false | CCCCC1CCCC1C | c1cnsc1 | 155.222 | 42.2968 | 1.9673 | 3 | 1 | 19 | 33.12 |
O=S1(=O)C2CC(C#C)C1N2 | C#CC1CC2NC1S2(=O)=O | false | CCC1CC2CC1C2(C)C | O=S1(=O)C2CCC1N2 | 157.194 | 36.5715 | -0.6903 | 3 | 1 | 17 | 46.17 |
CC1=C(C=C)C(=O)SN1O | C=Cc1c(C)n(O)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 157.194 | 40.5915 | 1.09852 | 4 | 1 | 17 | 42.23 |
CC(C)C#CS(=O)(=O)NN | CC(C)C#CS(=O)(=O)NN | true | CCC(C)(C)CCC(C)C | 162.214 | 38.8569 | -0.6036 | 3 | 2 | 20 | 72.19 | |
CC#CC1=CN=C(S1)C=C | C=Cc1ncc(C#CC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 149.218 | 44.757 | 2.1575 | 2 | 0 | 17 | 12.89 |
Subsets and Splits
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