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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1(CC1O)C1CN(O)S(=O)(=O)C1 | NC1(C2CN(O)S(=O)(=O)C2)CC1O | false | CC1CC(C2(C)CC2C)CC1(C)C | O=S1(=O)CC(C2CC2)CN1 | 208.239 | 43.3115 | -1.9007 | 5 | 3 | 25 | 103.86 |
CC1=NOCC=CN1S(=O)(=O)C#N | CC1=NOCC=CN1S(=O)(=O)C#N | true | CCC(C)(C)C1CCCCCC1C | C1=CNC=NOC1 | 201.207 | 44.5728 | -0.02342 | 5 | 0 | 20 | 82.76 |
C=C1CNC(=S)N2N=CCOC2=C1 | C=C1C=C2OCC=NN2C(=S)NC1 | false | CC1CCC(C)C2CCCCC2C1 | C=C1C=C2OCC=NN2C(=S)NC1 | 195.247 | 54.1067 | 0.5901 | 3 | 1 | 22 | 36.86 |
O=S1(=O)NC=C2OC=CC(C#N)C12 | N#CC1C=COC2=CNS(=O)(=O)C21 | false | CCC1CCCC2CCC(C)(C)C12 | O=S1(=O)NC=C2OC=CCC21 | 198.203 | 43.2545 | -0.18692 | 4 | 1 | 19 | 79.19 |
CNCC1=NNC(=S)NC=CC1=O | CNCC1=NNC(=S)NC=CC1=O | true | CCCC1CCC(C)CCCC1C | O=C1C=CNC(=S)NN=C1 | 198.251 | 54.3781 | -0.8777 | 4 | 3 | 23 | 65.52 |
CC1C(O)C=C2C(=C)S(=O)(=O)N=C12 | C=C1C2=CC(O)C(C)C2=NS1(=O)=O | false | CC1CC2C(CC(C)(C)C2C)C1C | C=C1C2=CCCC2=NS1(=O)=O | 199.231 | 48.7486 | 0.2215 | 3 | 1 | 22 | 66.73 |
CC(C)=C1CCCNS(=O)(=O)N1N | CC(C)=C1CCCNS(=O)(=O)N1N | true | CC(C)C1CCCCC(C)(C)C1C | C=C1CCCNS(=O)(=O)N1 | 205.283 | 50.5569 | 0.0842 | 3 | 2 | 28 | 75.43 |
CC(NC=O)=NN1CC=CS1(=O)=O | CC(=NN1CC=CS1(=O)=O)NC=O | false | CCCC(C)CC1CCCC1(C)C | O=S1(=O)C=CCN1 | 203.223 | 47.0745 | -0.7751 | 4 | 1 | 22 | 78.84 |
CC1CN(C1CNNC=O)C(N)=S | CC1CN(C(N)=S)C1CNNC=O | false | CCCCCC1C(C)CC1C(C)C | C1CNC1 | 202.283 | 53.6458 | -1.1991 | 3 | 3 | 27 | 70.39 |
CC1OC(C=O)C(N)=C1S(C)(=O)=O | CC1OC(C=O)C(N)=C1S(C)(=O)=O | true | CCC1CC(C)C(C(C)(C)C)C1C | C1=CCOC1 | 205.235 | 46.4562 | -0.8125 | 5 | 1 | 24 | 86.46 |
CS(=O)(=O)C1(CO1)C(C#C)C1CO1 | C#CC(C1CO1)C1(S(C)(=O)=O)CO1 | false | CCC(C1CC1)C1(C(C)(C)C)CC1 | C1OC1CC1CO1 | 202.231 | 45.5898 | -0.5943 | 4 | 0 | 23 | 59.2 |
CNC(=S)N(C)N(C)CC(C)C=O | CNC(=S)N(C)N(C)CC(C)C=O | true | CCC(C)CC(C)C(C)C(C)CC | 203.311 | 57.2787 | 0.1043 | 3 | 1 | 30 | 35.58 | |
NC1=C(Cl)C(=N)N2OCOCC2=C1 | N=c1c(Cl)c(N)cc2n1OCOC2 | false | CC1CC2CCCCC2C(C)C1C | N=c1cccc2n1OCOC2 | 201.613 | 45.9451 | 0.11947 | 5 | 2 | 21 | 73.26 |
CC1C2OC3(C)C1NS(=O)(=O)C23O | CC1C2NS(=O)(=O)C3(O)C1OC23C | false | CC1C2CC(C)(C)C3(C)C1CC23C | O=S1(=O)NC2CC3OC2C31 | 205.235 | 43.2353 | -1.2162 | 4 | 2 | 24 | 75.63 |
CC1=C(Cl)C(C=C)=C(C)C(=N)C=C1 | C=Cc1c(Cl)c(C)ccc(=N)c1C | false | CCC1C(C)C(C)CCC(C)C1C | N=c1cccccc1 | 193.677 | 56.8717 | 3.07931 | 1 | 1 | 25 | 23.85 |
CCC1C2(C)N(OCC2=C)S1(=O)=O | C=C1CON2C1(C)C(CC)S2(=O)=O | false | CCC1C(C)(C)C2CCC(C)C12C | C=C1CON2C1CS2(=O)=O | 203.263 | 48.3348 | 0.6705 | 3 | 0 | 26 | 46.61 |
O=C(NCC1CC1)OC1=CSC=N1 | O=C(NCC1CC1)Oc1cscn1 | false | CC(CCC1CC1)CC1CCCC1 | O=C(NCC1CC1)Oc1cscn1 | 198.247 | 48.8647 | 1.6415 | 4 | 1 | 23 | 51.22 |
NC(C#C)(C#C)C1NC(=S)NC1=N | C#CC(N)(C#C)C1NC(=S)NC1=N | false | CCC(C)(CC)C1CC(C)CC1C | N=C1CNC(=S)N1 | 192.247 | 54.9685 | -1.22613 | 3 | 4 | 21 | 73.93 |
NC1C=CCC2CN2C(=S)NN=C1 | NC1C=CCC2CN2C(=S)NN=C1 | true | CC1CCCC(C)C2CC2CCC1 | S=C1NN=CCC=CCC2CN12 | 196.279 | 56.4521 | -0.1819 | 3 | 2 | 25 | 53.42 |
NC(=S)NCC1C2OCOC=CC12 | NC(=S)NCC1C2C=COCOC21 | false | CC(C)CCC1C2CCCCCC21 | C1=CC2CC2OCO1 | 200.263 | 51.7331 | -0.0478 | 3 | 2 | 25 | 56.51 |
OCC1CC=C(O1)N1SC=NC1=O | O=c1ncsn1C1=CCC(CO)O1 | false | CCC1CCC(C2CCCC2C)C1 | O=c1ncsn1C1=CCCO1 | 200.219 | 47.2228 | -0.1156 | 6 | 1 | 21 | 64.35 |
NC(=N)C1(N)CCC2=C(C1)SN=C2 | N=C(N)C1(N)CCc2cnsc2C1 | false | CC(C)C1(C)CCC2CCCC2C1 | c1nsc2c1CCCC2 | 196.279 | 52.9715 | 0.26527 | 4 | 3 | 25 | 88.78 |
OCC1(CN(C1)C1=CN=NS1)C=O | O=CC1(CO)CN(c2cnns2)C1 | false | CCC1(CC)CC(C2CCCC2)C1 | c1nnsc1N1CCC1 | 199.235 | 47.7048 | -0.4643 | 6 | 1 | 22 | 66.32 |
CC1=C(C2CCNC2)C(N)=C(N)S1 | Cc1sc(N)c(N)c1C1CCNC1 | false | CC1CC(C)C(C2CCCC2)C1C | c1cc(C2CCNC2)cs1 | 197.307 | 58.1085 | 1.29782 | 4 | 3 | 28 | 64.07 |
NN1C(=N)C2=C(C=CC2)C(Cl)=C1N | N=c1c2c(c(Cl)c(N)n1N)C=CC2 | false | CC1C(C)C(C)C2CCCC2C1C | N=c1[nH]ccc2c1CC=C2 | 196.641 | 52.5975 | 0.48627 | 4 | 3 | 22 | 80.82 |
CNCC=CC(=O)CNC(=S)NO | CNCC=CC(=O)CNC(=S)NO | true | CCCCCC(C)CCC(C)CC | 203.267 | 53.5966 | -0.8156 | 4 | 4 | 26 | 73.39 | |
NC(=S)N1CC11CNC(C#C)C1=O | C#CC1NCC2(CN2C(N)=S)C1=O | false | CCC1CCC2(CC2C(C)C)C1C | O=C1CNCC12CN2 | 195.247 | 51.8531 | -1.5415 | 3 | 2 | 22 | 58.13 |
O=CN1SC(=NC1=NC1CC1)C#C | C#Cc1nc(=NC2CC2)n(C=O)s1 | false | CCC1CC(CC)C(CC2CC2)C1 | c1nc(=NC2CC2)[nH]s1 | 193.231 | 48.7725 | 0.0273 | 5 | 0 | 20 | 47.25 |
NC(=O)N1C(=C)CC2=C1NSC2=O | C=C1Cc2c([nH]sc2=O)N1C(N)=O | false | CC(C)C1C(C)CC2C(C)CCC21 | C=C1Cc2c([nH]sc2=O)N1 | 197.219 | 49.8461 | 0.3913 | 3 | 2 | 20 | 79.19 |
COCCC(=N)N=C1NC=C(O)S1 | COCCC(=N)N=c1[nH]cc(O)s1 | false | CCCCC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 201.251 | 50.1172 | 0.69627 | 4 | 3 | 24 | 81.46 |
CC1CNC(C)S(=O)(=O)NC(=C)C1 | C=C1CC(C)CNC(C)S(=O)(=O)N1 | false | CC1CCC(C)C(C)(C)CC(C)C1 | C=C1CCCNCS(=O)(=O)N1 | 204.295 | 52.4412 | 0.3949 | 3 | 2 | 29 | 58.2 |
CCCC1(O)C2CC1(C)S(=O)(=O)O2 | CCCC1(O)C2CC1(C)S(=O)(=O)O2 | true | CCCC1(C)C2CC(C)(C)C1(C)C2 | O=S1(=O)OC2CC1C2 | 206.263 | 46.6726 | 0.4086 | 4 | 1 | 27 | 63.6 |
CC12CC(CC1)C2S(=O)(=O)NC=O | CC12CCC(C1)C2S(=O)(=O)NC=O | false | CCCC(C)(C)C1C2CCC1(C)C2 | C1CC2CC1C2 | 203.263 | 47.3555 | 0.2508 | 3 | 1 | 26 | 63.24 |
CC1(C)OC1COC1CS(=O)(=O)C1 | CC1(C)OC1COC1CS(=O)(=O)C1 | true | CC1(C)CC(CCC2CC2(C)C)C1 | O=S1(=O)CC(OCC2CO2)C1 | 206.263 | 47.3458 | -0.0226 | 4 | 0 | 27 | 55.9 |
CCC12CC1ON(CCO)C(=S)N2 | CCC12CC1ON(CCO)C(=S)N2 | true | CCCC1CC2CC2(CC)CC1C | S=C1NOC2CC2N1 | 202.279 | 52.0375 | 0.0215 | 3 | 2 | 27 | 44.73 |
OC1CNNC=CC2=NN=C(C1)S2 | OC1CNNC=Cc2nnc(s2)C1 | false | CC1CCCCCC2CCC(C1)C2 | C1=Cc2nnc(s2)CCCNN1 | 198.251 | 49.7922 | -0.48 | 6 | 3 | 23 | 70.07 |
CCNN(CCOC)S(=O)(=O)C#N | CCNN(CCOC)S(=O)(=O)C#N | true | CCCCC(CCC)C(C)(C)CC | 207.255 | 46.7915 | -0.72982 | 5 | 1 | 26 | 82.43 | |
C=NNC1C2CC2C=NNS1(=O)=O | C=NNC1C2CC2C=NNS1(=O)=O | true | CCCC1C2CC2CCCC1(C)C | O=S1(=O)CC2CC2C=NN1 | 202.239 | 48.6172 | -0.9274 | 5 | 2 | 23 | 82.92 |
O=S1(=O)CC=C2CNCCNCC12 | O=S1(=O)CC=C2CNCCNCC21 | false | CC1(C)CCC2CCCCCCC21 | O=S1(=O)CC=C2CNCCNCC21 | 202.279 | 51.3972 | -1.0974 | 4 | 2 | 27 | 58.2 |
CC1(CC=CC=C1)C1=CSC(=O)N1 | CC1(c2csc(=O)[nH]2)C=CC=CC1 | false | CC1CCC(C2(C)CCCCC2)C1 | O=c1[nH]c(C2C=CC=CC2)cs1 | 193.271 | 55.1887 | 2.2102 | 2 | 1 | 24 | 32.86 |
CC(C1OC1(CN)C=C)S(N)(=O)=O | C=CC1(CN)OC1C(C)S(N)(=O)=O | false | CCC1(CC)CC1C(C)C(C)(C)C | C1CO1 | 206.267 | 49.4246 | -1.0543 | 4 | 2 | 27 | 98.71 |
CN(C(=S)N1CC1)C1=NCC(N)C1 | CN(C(=S)N1CC1)C1=NCC(N)C1 | true | CC1CCC(C(C)C(C)C2CC2)C1 | S=C(NC1=NCCC1)N1CC1 | 198.295 | 56.8284 | -0.3518 | 3 | 1 | 27 | 44.63 |
CN(NC1=NC(C)=CCC1)C(N)=S | CC1=CCCC(NN(C)C(N)=S)=N1 | false | CC1CCCC(CC(C)C(C)C)C1 | C1=CN=CCC1 | 198.295 | 58.1101 | 0.7625 | 3 | 2 | 27 | 53.65 |
CC(C)C12ONC(=S)N(C)C1C2N | CC(C)C12ONC(=S)N(C)C1C2N | true | CC1CCC2(C(C)C)C(C)C2C1C | S=C1NOC2CC2N1 | 201.295 | 53.9141 | -0.1578 | 3 | 2 | 28 | 50.52 |
CCC(O)C1=C(OC)S(=O)(=O)C=C1 | CCC(O)C1=C(OC)S(=O)(=O)C=C1 | true | CCC(C)C1CCC(C)(C)C1CC | O=S1(=O)C=CC=C1 | 204.247 | 48.3926 | 0.5574 | 4 | 1 | 25 | 63.6 |
CC1CN2CS(=O)(=O)C3CCC3C12 | CC1CN2CS(=O)(=O)C3CCC3C12 | true | CC1CC2CC(C)(C)C3CCC3C12 | O=S1(=O)CN2CCC2C2CCC21 | 201.291 | 49.9568 | 0.4712 | 3 | 0 | 28 | 37.38 |
NC(=S)NC=CC1C2OCCOC12 | NC(=S)NC=CC1C2OCCOC12 | true | CC(C)CCCC1C2CCCCC21 | C1COC2CC2O1 | 200.263 | 52.0311 | -0.2529 | 3 | 2 | 25 | 56.51 |
CCC1=CNC2=C(Cl)C=C(C)C=C12 | CCc1c[nH]c2c(Cl)cc(C)cc12 | false | CCC1CCC2C(C)CC(C)CC12 | c1ccc2[nH]ccc2c1 | 193.677 | 57.4237 | 3.69212 | 0 | 1 | 25 | 15.79 |
CCOC1CNC(=S)N(C=C1)N=C | C=NN1C=CC(OCC)CNC1=S | false | CCCC1CCC(C)C(CC)CC1 | S=C1NC=CCCN1 | 199.279 | 56.5427 | 0.7109 | 3 | 1 | 26 | 36.86 |
CCON(C=CC)S(=O)(=O)N(C)O | CC=CN(OCC)S(=O)(=O)N(C)O | false | CCCC(CCC)C(C)(C)C(C)C | 210.255 | 46.7483 | 0.3393 | 4 | 1 | 27 | 70.08 | |
CNN=C(COC=C)C1=CC=CS1 | C=COCC(=NNC)c1cccs1 | false | CCCCC(CCC)C1CCCC1 | c1ccsc1 | 196.275 | 56.0647 | 1.8317 | 4 | 1 | 25 | 33.62 |
C=C1CCCC(=O)C1C1=NSC=C1 | C=C1CCCC(=O)C1c1ccsn1 | false | CC1CCCC(C)C1C1CCCC1 | C=C1CCCC(=O)C1c1ccsn1 | 193.271 | 52.853 | 2.5359 | 3 | 0 | 24 | 29.96 |
CCCCC1=C2C(N)CCC2=NS1 | CCCCc1snc2c1C(N)CC2 | false | CCCCC1CCC2CCC(C)C12 | c1snc2c1CCC2 | 196.319 | 55.9754 | 2.4317 | 3 | 1 | 29 | 38.91 |
ClC1=CNC(=C1)C(OCC=C)C=O | C=CCOC(C=O)c1cc(Cl)c[nH]1 | false | CCCCC(CC)C1CCC(C)C1 | c1cc[nH]c1 | 199.637 | 50.7567 | 2.1107 | 2 | 1 | 23 | 42.09 |
COC=CN(C(C)CO)C(=S)NN | COC=CN(C(=S)NN)C(C)CO | false | CCCCC(C(C)CC)C(C)CC | 205.283 | 54.4569 | -0.465 | 4 | 3 | 28 | 70.75 | |
COC(C)CC1=C(Cl)C(C)=C(C)S1 | COC(C)Cc1sc(C)c(C)c1Cl | false | CCC(C)CC1CC(C)C(C)C1C | c1ccsc1 | 218.749 | 58.978 | 3.59574 | 2 | 0 | 28 | 9.23 |
CC1CC2=NSN=C2COC=NO1 | CC1Cc2nsnc2COC=NO1 | false | CC1CCCCCC2CCCC2C1 | C1=NOCCc2nsnc2CO1 | 199.235 | 47.441 | 0.9592 | 6 | 0 | 22 | 56.6 |
O=CC1=C(C=CC1)N=C1NN=NS1 | O=CC1=C(N=c2[nH]nns2)C=CC1 | false | CCC1CCCC1CC1CCCC1 | C1=CC(N=c2[nH]nns2)=CC1 | 194.219 | 46.6697 | 0.1798 | 5 | 1 | 19 | 71 |
NCC1CNC(CNS(N)(=O)=O)C1 | NCC1CNC(CNS(N)(=O)=O)C1 | true | CCC1CCC(CCC(C)(C)C)C1 | C1CCNC1 | 208.287 | 50.062 | -2.2837 | 4 | 4 | 29 | 110.24 |
O=S1(=O)CC2COC2C2(CN12)C#N | N#CC12CN1S(=O)(=O)CC1COC12 | false | CCC12CC1C(C)(C)CC1CCC12 | O=S1(=O)CC2COC2C2CN21 | 200.219 | 42.0668 | -1.07722 | 4 | 0 | 21 | 70.17 |
CC1=C(SC(=O)N1)C1=NC(O)=CO1 | Cc1[nH]c(=O)sc1-c1nc(O)co1 | false | CC1CCC(C2CC(C)CC2C)C1 | O=c1[nH]cc(-c2ncco2)s1 | 198.203 | 46.8385 | 1.10542 | 5 | 2 | 19 | 79.12 |
CC12CCC1C1CN1C1=CSC=C21 | CC12CCC1C1CN1c1cscc12 | false | CC12CCC1C1CC1C1CCCC12 | c1scc2c1C1CCC1C1CN21 | 191.299 | 55.529 | 2.618 | 2 | 0 | 26 | 3.01 |
CCC1C=CCC(=C)S(=O)(=O)C1C | C=C1CC=CC(CC)C(C)S1(=O)=O | false | CCC1CCCC(C)C(C)(C)C1C | C=C1CC=CCCS1(=O)=O | 200.303 | 55.0598 | 2.2895 | 2 | 0 | 29 | 34.14 |
CC(=NO)N1CCC2=CSC(N)=C12 | CC(=NO)N1CCc2csc(N)c21 | false | CCC(C)C1CCC2CCC(C)C21 | c1scc2c1CCN2 | 197.263 | 54.6769 | 1.5004 | 4 | 2 | 24 | 61.85 |
CCC1(CO)CC(C)OS(=O)(=O)C1 | CCC1(CO)CC(C)OS(=O)(=O)C1 | true | CCC1(CC)CC(C)CC(C)(C)C1 | O=S1(=O)CCCCO1 | 208.279 | 48.7606 | 0.5137 | 4 | 1 | 29 | 63.6 |
CNC1=C(COCC#N)SC=C1N | CNc1c(N)csc1COCC#N | false | CCCCCC1CCC(C)C1CC | c1ccsc1 | 197.263 | 53.5471 | 1.41218 | 5 | 2 | 24 | 71.07 |
NCC1C2C=CNS(=O)(=O)CCN12 | NCC1C2C=CNS(=O)(=O)CCN21 | false | CCC1C2CCCC(C)(C)CCC12 | O=S1(=O)CCN2CC2C=CN1 | 203.267 | 49.3989 | -1.5554 | 4 | 2 | 26 | 75.2 |
CC=C1CNNC(=S)N2NCC=C12 | CC=C1CNNC(=S)N2NCC=C12 | true | CCC1CCCC(C)C2CCCC12 | C=C1CNNC(=S)N2NCC=C12 | 196.279 | 55.4181 | 0.0295 | 3 | 3 | 25 | 39.33 |
COS(=O)(=O)CC1C2CC3CC3N12 | COS(=O)(=O)CC1C2CC3CC3N21 | false | CCC(C)(C)CC1C2CC3CC3C21 | C1C2CC2N2CC12 | 203.263 | 46.7228 | -0.1924 | 4 | 0 | 26 | 46.38 |
NCC1(O)C=CC2=C1S(=O)(=O)NC2 | NCC1(O)C=CC2=C1S(=O)(=O)NC2 | true | CCC1(C)CCC2CCC(C)(C)C21 | O=S1(=O)NCC2=C1CC=C2 | 202.235 | 47.0927 | -1.5669 | 4 | 3 | 23 | 92.42 |
CC=C1OCC2=C(SC(=N)N2)C1=C | C=C1C(=CC)OCc2[nH]c(=N)sc21 | false | CCC1CCC2CC(C)CC2C1C | C=C1OCc2[nH]c(=N)sc2C1=C | 194.259 | 52.1044 | 2.00287 | 3 | 2 | 23 | 48.87 |
CC(CO)=COC1=C(N)C(C)=CS1 | CC(=COc1scc(C)c1N)CO | false | CCC(C)CCC1CCC(C)C1C | c1ccsc1 | 199.275 | 54.9392 | 1.91362 | 4 | 2 | 26 | 55.48 |
CC=NNC1CC(N)=CS(=O)(=O)C1 | CC=NNC1CC(N)=CS(=O)(=O)C1 | true | CCCCC1CC(C)CC(C)(C)C1 | O=S1(=O)C=CCCC1 | 203.267 | 51.7639 | -0.4311 | 5 | 2 | 26 | 84.55 |
CCC1(CC1)C=CC1=C(Cl)C=NN1 | CCC1(C=Cc2[nH]ncc2Cl)CC1 | false | CCC1(CCC2CCCC2C)CC1 | C(=CC1CC1)c1ccn[nH]1 | 196.681 | 54.5897 | 3.2665 | 1 | 1 | 26 | 28.68 |
CC1C2NC(C2O)C2=NSC(C)=C12 | Cc1snc2c1C(C)C1NC2C1O | false | CC1CCC2C3CC(C3C)C(C)C12 | c1snc2c1CC1CC2N1 | 196.275 | 50.9375 | 0.94242 | 4 | 2 | 25 | 45.15 |
N=C1N=CSN1C=COCCC=O | N=c1ncsn1C=COCCC=O | false | CCCCCCCC1CCCC1C | N=c1ncs[nH]1 | 199.235 | 47.9217 | 0.45787 | 6 | 1 | 22 | 67.97 |
CC=CC1=C(C2CC2)S(=O)(=O)C=N1 | CC=CC1=C(C2CC2)S(=O)(=O)C=N1 | true | CCCC1CCC(C)(C)C1C1CC1 | O=S1(=O)C=NC=C1C1CC1 | 197.259 | 51.9758 | 1.6408 | 3 | 0 | 24 | 46.5 |
OCCC1=NSC=C1C1OCC1O | OCCc1nscc1C1OCC1O | false | CCCC1CCCC1C1CCC1C | c1nscc1C1CCO1 | 201.247 | 47.6036 | 0.1101 | 5 | 2 | 24 | 62.58 |
C(C1C2CCCCC12)C1=NSC=N1 | c1nc(CC2C3CCCCC32)ns1 | false | C1CCC(CC2C3CCCCC32)C1 | c1nc(CC2C3CCCCC32)ns1 | 194.303 | 52.551 | 2.5168 | 3 | 0 | 27 | 25.78 |
OCCC=NOCC1=C(Cl)C=NS1 | OCCC=NOCc1sncc1Cl | false | CCCCCCCC1CCCC1C | c1cnsc1 | 220.681 | 52.1078 | 1.6813 | 5 | 1 | 22 | 54.71 |
CC1=CN(O)C(=S)N2C=CC3CC123 | CC1=CN(O)C(=S)N2C=CC3CC132 | false | CC1CC(C)C23CC2CCC3C1C | S=C1NC=CC23CC2C=CN13 | 194.259 | 51.7975 | 1.4679 | 2 | 1 | 23 | 26.71 |
O=S1(=O)CC2C1CNC2C1CNC1 | O=S1(=O)CC2C(C3CNC3)NCC21 | false | CC1(C)CC2C(C3CCC3)CCC21 | O=S1(=O)CC2C(C3CNC3)NCC21 | 202.279 | 49.2152 | -1.4092 | 4 | 2 | 27 | 58.2 |
CC(N)C12CC1CN(C)C(=S)NO2 | CC(N)C12CC1CN(C)C(=S)NO2 | true | CC1CCC2(C(C)C)CC2CC1C | S=C1NCC2CC2ON1 | 201.295 | 53.9361 | -0.1562 | 3 | 2 | 28 | 50.52 |
CN1CC1CC1=CSC2=C1C=CC2 | CN1CC1Cc1csc2c1C=CC2 | false | CC1CC1CC1CCC2CCCC21 | C1=Cc2c(CC3CN3)csc2C1 | 191.299 | 57.179 | 2.1739 | 2 | 0 | 26 | 3.01 |
C1CC2NC3=C(N=NS3)C3C2N3C1 | C1CC2Nc3snnc3C3C2N3C1 | false | C1CC2CC3CCCC4C3C4C2C1 | C1CC2Nc3snnc3C3C2N3C1 | 194.263 | 49.7887 | 0.8513 | 5 | 1 | 23 | 40.82 |
CC=CC(C)N1C=CC(N)S1(=O)=O | CC=CC(C)N1C=CC(N)S1(=O)=O | true | CCCC(C)C1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 202.279 | 52.1502 | 0.3949 | 3 | 1 | 27 | 63.4 |
CC1N(C)C11CC(C)C(=C)S1(=O)=O | C=C1C(C)CC2(C(C)N2C)S1(=O)=O | false | CC1CC2(C(C)C2C)C(C)(C)C1C | C=C1CCC2(CN2)S1(=O)=O | 201.291 | 51.7968 | 0.9849 | 3 | 0 | 28 | 37.15 |
COC1(CN(C)CC=C1)S(N)(=O)=O | COC1(S(N)(=O)=O)C=CCN(C)C1 | false | CCC1(C(C)(C)C)CCCC(C)C1 | C1=CCNCC1 | 206.267 | 49.4842 | -0.8808 | 4 | 1 | 27 | 72.63 |
O=C1C=NN=CC2=C1C(=CS2)C#N | N#Cc1csc2cnncc(=O)c12 | false | CCC1CCC2CCCCC(C)C12 | O=c1cnncc2sccc12 | 189.199 | 48.4 | 0.92318 | 5 | 0 | 16 | 66.64 |
CC#CCC=NOS(=O)(=O)C(N)=N | CC#CCC=NOS(=O)(=O)C(=N)N | false | CCCCCCCC(C)(C)C(C)C | 203.223 | 48.4779 | -0.37453 | 5 | 2 | 22 | 105.6 | |
CC1=C(Cl)C=NN1N=C(C=C)C#C | C#CC(C=C)=Nn1ncc(Cl)c1C | false | CCC(CC)CC1CCC(C)C1C | c1cn[nH]c1 | 193.637 | 53.837 | 1.86822 | 3 | 0 | 21 | 30.18 |
CCC1=CC2=C(N=CS2)C(O1)=NN | CCc1cc2scnc2c(=NN)o1 | false | CCC1CC(CC)C2CCCC2C1 | N=c1occc2scnc12 | 195.247 | 51.0144 | 1.2261 | 5 | 1 | 22 | 64.41 |
COC=C(C)C1CN1NS(N)(=O)=O | COC=C(C)C1CN1NS(N)(=O)=O | true | CCCC(C)C1CC1CC(C)(C)C | C1CN1 | 207.255 | 47.5029 | -1.0711 | 4 | 2 | 26 | 84.43 |
CN(CCOCOCC#N)C(N)=S | CN(CCOCOCC#N)C(N)=S | true | CCCCCCCCC(C)C(C)C | 203.267 | 51.7994 | -0.32392 | 4 | 1 | 26 | 71.51 | |
C=CC=C1C2=C(CS1(=O)=O)C=NO2 | C=CC=C1c2oncc2CS1(=O)=O | false | CCCC1C2CCCC2CC1(C)C | C=C1c2oncc2CS1(=O)=O | 197.215 | 47.3008 | 1.1299 | 4 | 0 | 20 | 60.17 |
NC(=S)NC1=CC#CCC=NNC1 | NC(=S)NC1=CC#CCC=NNC1 | true | CC(C)CC1CCCCCCCC1 | C1#CCC=NNCC=C1 | 194.263 | 56.8918 | -0.314 | 3 | 3 | 23 | 62.44 |
CC1CC2=C(CC3=C2N=CS3)C1C | CC1CC2=C(Cc3scnc32)C1C | false | CC1CC2C3CCCC3CC2C1C | c1nc2c(s1)CC1=C2CCC1 | 191.299 | 55.683 | 3.1287 | 2 | 0 | 26 | 12.89 |
CC1=C(N)N2C(N)=NSC2=C1C=O | Cc1c(C=O)c2snc(N)n2c1N | false | CCC1C(C)C(C)C2C(C)CCC12 | c1cc2sncn2c1 | 196.235 | 52.0183 | 0.68112 | 6 | 2 | 21 | 86.41 |
ON=CCCCNC1=CSC(=O)N1 | O=c1[nH]c(NCCCC=NO)cs1 | false | CCCCCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 201.251 | 52.9419 | 1.0885 | 5 | 3 | 24 | 77.48 |
CCC1=C(N)N(C(C)=C1)S(O)(=O)=O | CCc1cc(C)n(S(=O)(=O)O)c1N | false | CCC1CC(C)C(C(C)(C)C)C1C | c1cc[nH]c1 | 204.251 | 49.906 | 0.59202 | 4 | 2 | 25 | 85.32 |
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