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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)CCCC2CN2N1 | O=S1(=O)CCCC2CN2N1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CCCC2CN2N1 | 162.214 | 36.6505 | -0.7012 | 3 | 1 | 20 | 49.18 |
CC(CC=NO)NC(N)=S | CC(CC=NO)NC(N)=S | true | CCCCC(C)CC(C)C | 161.23 | 44.2786 | 0.0582 | 3 | 3 | 21 | 70.64 | |
NC(=S)N1C2CC2C2CN12 | NC(=S)N1C2CC2C2CN21 | false | CC(C)C1C2CC2C2CC21 | C1C2NN3CC3C12 | 155.226 | 41.0134 | -0.4667 | 2 | 1 | 19 | 32.27 |
CNCCC1=CSC(=O)S1 | CNCCc1csc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1sccs1 | 175.278 | 46.0967 | 0.9317 | 4 | 1 | 19 | 29.1 |
NC1=CC2=C(N1)SC(O)=C2 | Nc1cc2cc(O)sc2[nH]1 | false | CC1CC2CC(C)CC2C1 | c1cc2ccsc2[nH]1 | 154.194 | 42.2529 | 1.5172 | 3 | 3 | 16 | 62.04 |
CC1=CN(OC=C)C(=O)S1 | C=COn1cc(C)sc1=O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 157.194 | 40.093 | 0.79032 | 4 | 0 | 17 | 31.23 |
C=CS(=O)(=O)CC=CC#N | C=CS(=O)(=O)CC=CC#N | true | CCCCCC(C)(C)CC | 157.194 | 38.7368 | 0.62448 | 3 | 0 | 17 | 57.93 | |
NC1=C(Cl)C=NN1C1CC1 | Nc1c(Cl)cnn1C1CC1 | false | CC1CCC(C2CC2)C1C | c1cnn(C2CC2)c1 | 157.604 | 39.9204 | 1.4536 | 3 | 1 | 18 | 43.84 |
NC(=S)NCC1=CSC=C1 | NC(=S)NCc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 172.278 | 47.9441 | 1.0813 | 2 | 2 | 18 | 38.05 |
OC1C2NS(=O)(=O)C(=C)C12 | C=C1C2C(O)C2NS1(=O)=O | false | CC1C2CC(C)(C)C(C)C12 | C=C1C2CC2NS1(=O)=O | 161.182 | 34.4803 | -1.2076 | 3 | 2 | 17 | 66.4 |
CCN(N)C(=S)N(O)CC | CCN(N)C(=S)N(O)CC | true | CCC(C)C(C)C(C)CC | 163.246 | 43.3319 | 0.178 | 3 | 2 | 23 | 52.73 | |
CC1=NN=C2SNC=C2C1 | CC1=NN=C2SNC=C2C1 | true | CC1CCC2CCCC2C1 | C1=NN=C2SNC=C2C1 | 153.21 | 43.9707 | 1.2998 | 4 | 1 | 17 | 36.75 |
NC1=C(C#N)S(=O)(=O)NC1 | N#CC1=C(N)CNS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCN1 | 159.17 | 33.7489 | -1.38672 | 4 | 2 | 15 | 95.98 |
CC1CCC2=NSC(=O)N12 | CC1CCc2nsc(=O)n21 | false | CC1CCC2CCC(C)C12 | O=c1snc2n1CCC2 | 156.21 | 39.406 | 0.812 | 4 | 0 | 18 | 34.89 |
OCC1NCC2=C1SN=N2 | OCC1NCc2nnsc21 | false | CCC1CCC2CCCC12 | C1NCc2snnc21 | 157.198 | 36.5755 | -0.3253 | 5 | 2 | 17 | 58.04 |
CCNC(=S)N(CC)CC | CCNC(=S)N(CC)CC | true | CCCC(C)C(CC)CC | 160.286 | 49.1957 | 1.2226 | 1 | 1 | 26 | 15.27 | |
CC1CC2COS(=O)(=O)N12 | CC1CC2COS(=O)(=O)N12 | true | CC1CC2CCC(C)(C)C12 | O=S1(=O)OCC2CCN21 | 163.198 | 34.5778 | -0.2758 | 3 | 0 | 19 | 46.61 |
CC1=NSC(=C1)C(=C)CN | C=C(CN)c1cc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 154.238 | 44.9394 | 1.42342 | 3 | 1 | 20 | 38.91 |
NC(=S)N(C=N)C=CC#C | C#CC=CN(C=N)C(N)=S | false | CCCCC(CC)C(C)C | 153.21 | 45.3811 | 0.28597 | 2 | 2 | 17 | 53.11 | |
NC1=C2OCCNC2=NS1 | Nc1snc2c1OCCN2 | false | CC1CCC2CCCCC12 | c1snc2c1OCCN2 | 157.198 | 40.5111 | 0.5296 | 5 | 2 | 17 | 60.17 |
NN=C1SNC2=C1C=CC2 | NN=c1s[nH]c2c1C=CC2 | false | CCC1CCC2CCCC12 | N=c1s[nH]c2c1C=CC2 | 153.21 | 41.1581 | 0.4199 | 3 | 2 | 17 | 54.17 |
C#CC1=NC(=CS1)C1CO1 | C#Cc1nc(C2CO2)cs1 | false | CCC1CCC(C2CC2)C1 | c1nc(C2CO2)cs1 | 151.19 | 38.742 | 1.1957 | 3 | 0 | 15 | 25.42 |
O=S1(=O)CCC2CNCC12 | O=S1(=O)CCC2CNCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2CNCC21 | 161.226 | 38.5515 | -0.6071 | 3 | 1 | 21 | 46.17 |
CCCCC=CS(C)(=O)=O | CCCCC=CS(C)(=O)=O | true | CCCCCCC(C)(C)C | 162.254 | 43.5088 | 1.7349 | 2 | 0 | 24 | 34.14 | |
NC(=S)N1CCC(C1)C#N | N#CC1CCN(C(N)=S)C1 | false | CCC1CCC(C(C)C)C1 | C1CCNC1 | 155.226 | 42.0784 | 0.07548 | 2 | 1 | 19 | 53.05 |
CC1=CC(Cl)=C2OCC2=N1 | Cc1cc(Cl)c2c(n1)CO2 | false | CC1CC(C)C2CCC2C1 | c1cnc2c(c1)OC2 | 155.584 | 38.316 | 1.93582 | 2 | 0 | 16 | 22.12 |
OC1C=CC2=C1C(=O)NS2 | O=c1[nH]sc2c1C(O)C=C2 | false | CC1CCC2CCC(C)C12 | O=c1[nH]sc2c1CC=C2 | 155.178 | 38.9335 | 0.4966 | 3 | 2 | 15 | 53.09 |
NCC1CN(C=O)S1(=O)=O | NCC1CN(C=O)S1(=O)=O | true | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 164.186 | 34.5322 | -1.8845 | 4 | 1 | 18 | 80.47 |
CN(NC1COC1)C(N)=S | CN(NC1COC1)C(N)=S | true | CC(C)C(C)CC1CCC1 | C1COC1 | 161.23 | 42.2911 | -0.9348 | 3 | 2 | 21 | 50.52 |
CN1CC2=C(C1)SC(=O)N2 | CN1Cc2[nH]c(=O)sc2C1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2c(s1)CNC2 | 156.21 | 40.1107 | 0.3818 | 3 | 1 | 18 | 36.1 |
CCN(C=O)C1=CSC=N1 | CCN(C=O)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 156.21 | 41.198 | 1.1258 | 3 | 0 | 18 | 33.2 |
CC(CO)S(=O)(=O)C=CN | CC(CO)S(=O)(=O)C=CN | true | CCCC(C)(C)C(C)CC | 165.214 | 38.795 | -0.7881 | 4 | 2 | 21 | 80.39 | |
CCC1ONS(=O)(=O)C1C | CCC1ONS(=O)(=O)C1C | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCON1 | 165.214 | 36.6815 | 0.0181 | 3 | 1 | 21 | 55.4 |
CC=CCS(=O)(=O)C=CN | CC=CCS(=O)(=O)C=CN | true | CCCCC(C)(C)CCC | 161.226 | 41.9282 | 0.4072 | 3 | 1 | 21 | 60.16 | |
CN1C=CC(=NO)C(Cl)=C1 | Cn1ccc(=NO)c(Cl)c1 | false | CCC1CCC(C)CC1C | N=c1cc[nH]cc1 | 158.588 | 37.7725 | 0.9684 | 3 | 1 | 17 | 37.52 |
CC1=C(CO)SC(N1)=NN | Cc1[nH]c(=NN)sc1CO | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 159.214 | 39.0799 | -0.34868 | 4 | 3 | 19 | 74.4 |
CC(=C)CC1=C(C)N=NS1 | C=C(C)Cc1snnc1C | false | CC(C)CC1CCCC1C | c1csnn1 | 154.238 | 43.164 | 1.96512 | 3 | 0 | 20 | 25.78 |
C=NN1C(CNC1=S)C#N | C=NN1C(=S)NCC1C#N | false | CCC1CCC(C)C1CC | S=C1NCCN1 | 154.198 | 41.3897 | -0.31572 | 3 | 1 | 16 | 51.42 |
CC(=C)OC1=C(Cl)C=NS1 | C=C(C)Oc1sncc1Cl | false | CC(C)CC1CCCC1C | c1cnsc1 | 175.64 | 42.566 | 2.7089 | 3 | 0 | 16 | 22.12 |
CC(C=CC=C)S(O)(=O)=O | C=CC=CC(C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 162.21 | 40.3476 | 1.0049 | 2 | 1 | 20 | 54.37 | |
C=C1C=CCCCS1(=O)=O | C=C1C=CCCCS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1C=CCCCS1(=O)=O | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
CC(=O)S(=O)(=O)CCCO | CC(=O)S(=O)(=O)CCCO | true | CCCCC(C)(C)C(C)C | 166.198 | 36.1706 | -0.6699 | 4 | 1 | 20 | 71.44 | |
N#CC1CC1C1=CSN=C1 | N#CC1CC1c1cnsc1 | false | CCC1CC1C1CCCC1 | c1nscc1C1CC1 | 150.206 | 38.575 | 1.77018 | 3 | 0 | 16 | 36.68 |
CC(N1CC1)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)N1CC1 | false | CCC(C)(C)C(C)C1CC1 | C1CN1 | 161.226 | 40.1518 | 0.2063 | 3 | 0 | 21 | 37.15 |
CC1=CC(Cl)=CN1NC=N | Cc1cc(Cl)cn1NC=N | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 157.604 | 42.3234 | 1.60049 | 2 | 2 | 18 | 40.81 |
NN=C1C=C(O)SN1C=C | C=Cn1sc(O)cc1=NN | false | CCC1CC(C)CC1CC | N=c1ccs[nH]1 | 157.198 | 40.1112 | 0.1301 | 5 | 2 | 17 | 63.54 |
N=C1COCS(=O)(=O)CN1 | N=C1COCS(=O)(=O)CN1 | true | CC1CCCC(C)(C)CC1 | N=C1COCS(=O)(=O)CN1 | 164.186 | 35.4682 | -1.08673 | 4 | 2 | 18 | 79.25 |
CS(=O)(=O)C1=CC2CC2C1 | CS(=O)(=O)C1=CC2CC2C1 | true | CC(C)(C)C1CC2CC2C1 | C1=CC2CC2C1 | 158.222 | 39.1408 | 0.9547 | 2 | 0 | 20 | 34.14 |
C#CC1=CN=C(S1)C1CO1 | C#Cc1cnc(C2CO2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CO2)n1 | 151.19 | 38.742 | 1.1957 | 3 | 0 | 15 | 25.42 |
NN=CC(C=C)S(O)(=O)=O | C=CC(C=NN)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 164.186 | 38.213 | -0.6267 | 4 | 2 | 18 | 92.75 | |
COCC=CS(=O)(=O)OC | COCC=CS(=O)(=O)OC | true | CCCCCC(C)(C)CC | 166.198 | 36.9448 | 0.1227 | 4 | 0 | 20 | 52.6 | |
CC(C#C)N1SC=NC1=O | C#CC(C)n1scnc1=O | false | CCC(C)C1CCCC1C | O=c1ncs[nH]1 | 154.194 | 39.918 | 0.499 | 4 | 0 | 16 | 34.89 |
CN(C)C1=C2OCC2=CS1 | CN(C)c1scc2c1OC2 | false | CC(C)C1CCC2CCC21 | c1scc2c1CO2 | 155.222 | 42.978 | 1.7065 | 3 | 0 | 19 | 12.47 |
CCC1=NC(=O)SN1C=N | CCc1nc(=O)sn1C=N | false | CCC1CC(C)CC1CC | O=c1nc[nH]s1 | 157.198 | 39.9337 | 0.32237 | 5 | 1 | 17 | 58.74 |
C1CC11CNC2=CSC=C12 | c1scc2c1NCC21CC1 | false | C1CC2CCC3(CC3)C2C1 | c1scc2c1NCC21CC1 | 151.234 | 43.7207 | 2.2052 | 2 | 1 | 19 | 12.03 |
CC#CCC1=C(N)SC=C1 | CC#CCc1ccsc1N | false | CCCCC1CCCC1C | c1ccsc1 | 151.234 | 45.8854 | 1.8961 | 2 | 1 | 19 | 26.02 |
CCS(=O)(=O)C1CN(C)C1 | CCS(=O)(=O)C1CN(C)C1 | true | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 163.242 | 40.7458 | -0.2649 | 3 | 0 | 23 | 37.38 |
CC1NC(=N)N(C)S1(=O)=O | CC1NC(=N)N(C)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | N=C1NCS(=O)(=O)N1 | 163.202 | 37.0072 | -0.86803 | 3 | 2 | 19 | 73.26 |
CC1=C(C)C(=O)N(S1)N=C | C=Nn1sc(C)c(C)c1=O | false | CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 156.21 | 43 | 0.99034 | 4 | 0 | 18 | 34.36 |
OC1=C(Cl)C2=C(CC=C2)O1 | Oc1oc2c(c1Cl)C=CC2 | false | CC1CC2CCCC2C1C | C1=Cc2ccoc2C1 | 156.568 | 38.1208 | 2.2079 | 2 | 1 | 15 | 33.37 |
CCC1CC(C)NC(=S)N1 | CCC1CC(C)NC(=S)N1 | true | CCC1CC(C)CC(C)C1 | S=C1NCCCN1 | 158.27 | 47.0274 | 1.0213 | 1 | 2 | 24 | 24.06 |
OC(=O)C(=C)C1=NSC=C1 | C=C(C(=O)O)c1ccsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 155.178 | 38.7838 | 1.2409 | 3 | 1 | 15 | 50.19 |
O=S1(=O)CNC11COC=C1 | O=S1(=O)CNC12C=COC2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)CNC12C=COC2 | 161.182 | 34.7455 | -0.7979 | 4 | 1 | 17 | 55.4 |
O=S1(=O)COC2C(C#C)C12 | C#CC1C2OCS(=O)(=O)C12 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)COC2CC21 | 158.178 | 34.7708 | -0.6109 | 3 | 0 | 16 | 43.37 |
NN1CCN(CC#C)C1=S | C#CCN1CCN(N)C1=S | false | CCCC1CCC(C)C1C | S=C1NCCN1 | 155.226 | 43.8974 | -0.6042 | 2 | 1 | 19 | 32.5 |
NC1=CC(=O)C=CS1(=O)=O | NC1=CC(=O)C=CS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=C1C=CS(=O)(=O)C=C1 | 159.166 | 35.3372 | -0.7023 | 4 | 1 | 15 | 77.23 |
CC(C#C)C(O)S(C)(=O)=O | C#CC(C)C(O)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.21 | 38.8476 | -0.3813 | 3 | 1 | 20 | 54.37 | |
CON1CC(C)N(C)C1=S | CON1CC(C)N(C)C1=S | true | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 160.242 | 43.538 | 0.4686 | 2 | 0 | 22 | 15.71 |
CC1=C(C)C(OC=O)=NS1 | Cc1snc(OC=O)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 157.194 | 38.28 | 1.29514 | 4 | 0 | 17 | 39.19 |
CC1CCNS(=O)(=O)CC1 | CC1CCNS(=O)(=O)CC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CCCCCN1 | 163.242 | 40.1875 | 0.3357 | 2 | 1 | 23 | 46.17 |
NN=C1SC=C2CC=CN12 | NN=c1scc2n1C=CC2 | false | CCC1CCC2CCCC12 | N=c1scc2n1C=CC2 | 153.21 | 41.0934 | 0.3508 | 4 | 1 | 17 | 43.31 |
ClC1=CN=C2OC=CC2=C1 | Clc1cnc2occc2c1 | false | CC1CCC2CCCC2C1 | c1cnc2occc2c1 | 153.568 | 39.019 | 2.4812 | 2 | 0 | 14 | 26.03 |
NCC1=C(N)SC=C1C#C | C#Cc1csc(N)c1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 152.222 | 44.5578 | 0.7703 | 3 | 2 | 18 | 52.04 |
CC1CNC2=C1SC=C2Cl | CC1CNc2c(Cl)csc21 | false | CC1CCC2C(C)CCC12 | c1cc2c(s1)CCN2 | 173.668 | 46.2337 | 2.9305 | 2 | 1 | 18 | 12.03 |
CC1=C(NC(N)=C1Cl)C=O | Cc1c(C=O)[nH]c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 158.588 | 40.3396 | 1.37122 | 2 | 2 | 17 | 58.88 |
NC1=C(CC#C)NC(=O)S1 | C#CCc1[nH]c(=O)sc1N | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 154.194 | 41.8891 | 0.1943 | 3 | 2 | 16 | 58.88 |
CC1=CCCNCS1(=O)=O | CC1=CCCNCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CCCNC1 | 161.226 | 40.1635 | 0.2558 | 3 | 1 | 21 | 46.17 |
NNC(=S)NCC(=C)C=C | C=CC(=C)CNC(=S)NN | false | CCC(C)CCC(C)CC | 157.242 | 47.2608 | 0.0664 | 2 | 3 | 21 | 50.08 | |
CCC1(C)CCN1C(N)=S | CCC1(C)CCN1C(N)=S | true | CCC1(C)CCC1C(C)C | C1CNC1 | 158.27 | 46.8044 | 1.1044 | 1 | 1 | 24 | 29.26 |
CC12CC=CC1S(=O)(=O)O2 | CC12CC=CC1S(=O)(=O)O2 | true | CC1(C)CC2(C)CCCC12 | O=S1(=O)OC2CC=CC21 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
CCC1=C(CC#N)C=NS1 | CCc1sncc1CC#N | false | CCCC1CCCC1CC | c1cnsc1 | 152.222 | 40.809 | 1.77158 | 3 | 0 | 18 | 36.68 |
CC1=CC2=C(SC=N2)C1=C | C=C1C(C)=Cc2ncsc21 | false | CC1CC2CCCC2C1C | C=C1C=Cc2ncsc21 | 149.218 | 44.799 | 2.5732 | 2 | 0 | 17 | 12.89 |
CC1CCC2=C1SC(=O)S2 | CC1CCc2sc(=O)sc21 | false | CC1CC2CCC(C)C2C1 | O=c1sc2c(s1)CCC2 | 172.274 | 45.202 | 2.2195 | 3 | 0 | 18 | 17.07 |
O=S1(=O)CCCC=NNC1 | O=S1(=O)CCCC=NNC1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCCC=NNC1 | 162.214 | 39.5155 | -0.2721 | 4 | 1 | 20 | 58.53 |
COCOCC1=CSC=C1 | COCOCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 158.222 | 40.984 | 1.8686 | 3 | 0 | 20 | 18.46 |
CNC1C2OC2CS1(=O)=O | CNC1C2OC2CS1(=O)=O | true | CCC1C2CC2CC1(C)C | O=S1(=O)CC2OC2C1 | 163.198 | 35.2955 | -1.2723 | 4 | 1 | 19 | 58.7 |
NC1=CC(=NO)N(S1)C=C | C=Cn1sc(N)cc1=NO | false | CCC1CC(C)CC1CC | N=c1ccs[nH]1 | 157.198 | 40.4579 | 0.5222 | 5 | 2 | 17 | 63.54 |
CN1C(=N)SC2=C1OC=N2 | Cn1c(=N)sc2ncoc21 | false | CC1CC2CCCC2C1C | N=c1[nH]c2ocnc2s1 | 155.182 | 36.7117 | 0.70727 | 5 | 1 | 15 | 54.81 |
C1C2CNC3=C(SC=N3)C12 | c1nc2c(s1)C1CC1CN2 | false | C1CC2CCC3CC3C2C1 | c1nc2c(s1)C1CC1CN2 | 152.222 | 41.4517 | 1.6721 | 3 | 1 | 18 | 24.92 |
C#CC1=NSC2=C1ON=C2 | C#Cc1nsc2cnoc12 | false | CCC1CCC2CCCC12 | c1nsc2cnoc12 | 150.162 | 37.616 | 1.2656 | 4 | 0 | 12 | 38.92 |
O=C1CCC=CNS1(=O)=O | O=C1CCC=CNS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1CCC=CNS1(=O)=O | 161.182 | 35.4365 | -0.2601 | 3 | 1 | 17 | 63.24 |
C#CC1=C2N=CN=C2SN1 | C#Cc1[nH]sc2ncnc1-2 | false | CCC1CCC2CCCC12 | c1nc2c[nH]sc-2n1 | 149.178 | 38.8167 | 0.9523 | 3 | 1 | 13 | 41.57 |
O=C1NC(C=CC#N)=CS1 | N#CC=Cc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 152.178 | 39.5867 | 0.97318 | 3 | 1 | 14 | 56.65 |
C#CCC=CC1=NSC=C1 | C#CCC=Cc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 149.218 | 44.598 | 2.1796 | 2 | 0 | 17 | 12.89 |
CNC1=C(SC(C)=N1)C=O | CNc1nc(C)sc1C=O | false | CCC1CC(C)CC1CC | c1cscn1 | 156.21 | 41.7852 | 1.30572 | 4 | 1 | 18 | 41.99 |
NCC1=C(Cl)C=COC1=O | NCc1c(Cl)ccoc1=O | false | CCC1C(C)CCCC1C | O=c1cccco1 | 159.572 | 37.8794 | 0.7519 | 3 | 1 | 16 | 56.23 |
C1NCC1NC1=NC=CS1 | c1csc(NC2CNC2)n1 | false | C1CCC(CC2CCC2)C1 | c1csc(NC2CNC2)n1 | 155.226 | 42.3944 | 0.5268 | 4 | 2 | 19 | 36.95 |
NC(=S)N1NCCC11CC1 | NC(=S)N1NCCC12CC2 | false | CC(C)C1CCCC12CC2 | C1CC2(CC2)NN1 | 157.242 | 43.2091 | -0.0271 | 2 | 2 | 21 | 41.29 |
N#CC1OC1C1=NC=CS1 | N#CC1OC1c1nccs1 | false | CCC1CC1C1CCCC1 | c1csc(C2CO2)n1 | 152.178 | 35.341 | 1.10658 | 4 | 0 | 14 | 49.21 |
CC1C2C1(C)C=CS2(=O)=O | CC1C2C1(C)C=CS2(=O)=O | true | CC1C2C(C)(C)CCC12C | O=S1(=O)C=CC2CC21 | 158.222 | 39.1188 | 0.9531 | 2 | 0 | 20 | 34.14 |
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