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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC(C#C)C12CCN1NC(=S)NC2 | C#CC(O)C12CCN1NC(=S)NC2 | false | CCC(C)C12CCC(C)CC1CC2 | S=C1NCC2CCN2N1 | 197.263 | 52.6302 | -1.1823 | 3 | 3 | 24 | 47.53 |
CC1=CC2=C(S1)C(=C)C1NCC1O2 | C=C1c2sc(C)cc2OC2CNC12 | false | CC1CC2CC3CCC3C(C)C2C1 | C=C1c2sccc2OC2CNC12 | 193.271 | 54.2967 | 1.80252 | 3 | 1 | 24 | 21.26 |
NN=C1NN2C=C(Cl)C=C2C1C#C | C#CC1C(=NN)Nn2cc(Cl)cc21 | false | CCC1CC2CC(C)CC2C1CC | N=C1Cc2cccn2N1 | 194.625 | 51.9991 | 0.6876 | 3 | 2 | 20 | 55.34 |
OC12CNC1C(CS2(=O)=O)OC=C | C=COC1CS(=O)(=O)C2(O)CNC12 | false | CCCC1CC(C)(C)C2(C)CCC12 | O=S1(=O)CCC2NCC21 | 205.235 | 45.5973 | -1.3961 | 5 | 2 | 24 | 75.63 |
NC12CN(C1)C(C1=CN=NS1)C2=C | C=C1C(c2cnns2)N2CC1(N)C2 | false | CC1C(C2CCCC2)C2CC1(C)C2 | C=C1C2CN(C2)C1c1cnns1 | 194.263 | 50.2814 | 0.1621 | 5 | 1 | 23 | 55.04 |
NC1=CSN=C1NC(=O)OCC#C | C#CCOC(=O)Nc1nscc1N | false | CCCCC(C)CC1CCCC1C | c1cnsc1 | 197.219 | 50.3301 | 0.907 | 5 | 2 | 20 | 77.24 |
C=C1CNC(=S)NC(NC1)=CC=O | C=C1CNC(=S)NC(=CC=O)NC1 | false | CCCC1CCC(C)CCC(C)C1 | C=C1CNC(=C)NC(=S)NC1 | 197.263 | 55.0261 | -0.3498 | 3 | 3 | 24 | 53.16 |
CCNC1=C2CCNN=C2SN1O | CCNC1=C2CCNN=C2SN1O | true | CCCC1C(C)CC2CCCCC21 | C1=C2CCNN=C2SN1 | 200.267 | 51.9739 | 0.4673 | 6 | 3 | 25 | 59.89 |
CC#CC1(C)C2NC(=S)NC(=O)C12 | CC#CC1(C)C2NC(=S)NC(=O)C21 | false | CCCC1(C)C2CC(C)CC(C)C21 | O=C1NC(=S)NC2CC12 | 194.259 | 52.7114 | 0.0187 | 2 | 2 | 23 | 41.13 |
CC1(C=CC(C=O)=C1N)S(C)(=O)=O | CC1(S(C)(=O)=O)C=CC(C=O)=C1N | false | CCC1CCC(C)(C(C)(C)C)C1C | C1=CCC=C1 | 201.247 | 49.6662 | -0.2288 | 4 | 1 | 24 | 77.23 |
CC1=C2N3C(=O)NSC3=CC2=CO1 | Cc1occ2cc3s[nH]c(=O)n3c12 | false | CC1CCC2CC3CCC(C)C3C12 | O=c1[nH]sc2cc3cocc3n12 | 194.215 | 50.4037 | 1.74372 | 4 | 1 | 19 | 50.41 |
CC1C2CC(=C)C(=C)N(N12)C(N)=S | C=C1CC2C(C)N2N(C(N)=S)C1=C | false | CC(C)C1C(C)C(C)CC2C(C)C21 | C=C1CC2CN2NC1=C | 195.291 | 56.6104 | 0.9933 | 2 | 1 | 26 | 32.27 |
S=C1NC=C2CC(OC2=CN1)C#C | C#CC1CC2=CNC(=S)NC=C2O1 | false | CCC1CC2CCC(C)CCC2C1 | S=C1NC=C2CCOC2=CN1 | 192.243 | 53.3584 | 0.6115 | 2 | 2 | 21 | 33.29 |
CNC1=NS(=O)(=O)OCCN1C=O | CNC1=NS(=O)(=O)OCCN1C=O | true | CCC1CCCC(C)(C)CC1CC | O=S1(=O)N=CNCCO1 | 207.211 | 44.1365 | -1.7048 | 5 | 1 | 22 | 88.07 |
CC(C)CC1=NSN=C1CC(N)=N | CC(C)Cc1nsnc1CC(=N)N | false | CC(C)CC1CCCC1CC(C)C | c1cnsn1 | 198.295 | 54.0691 | 1.21507 | 4 | 2 | 27 | 75.65 |
CC1(O)CC(CC=O)S(=O)(=O)C=C1 | CC1(O)C=CS(=O)(=O)C(CC=O)C1 | false | CCCC1CC(C)(C)CCC1(C)C | O=S1(=O)C=CCCC1 | 204.247 | 47.7696 | 0.0272 | 4 | 1 | 25 | 71.44 |
ClC1=COC2=C1C1=C(CCCC1)S2 | Clc1coc2sc3c(c12)CCCC3 | false | CC1CCC2CC3CCCCC3C12 | c1cc2c3c(sc2o1)CCCC3 | 212.701 | 55.743 | 4.0265 | 2 | 0 | 22 | 13.14 |
CNC1CCCN(NC1C)C(N)=S | CNC1CCCN(C(N)=S)NC1C | false | CCC1CCCC(C(C)C)CC1C | C1CCNNCC1 | 202.327 | 58.1708 | -0.1931 | 3 | 3 | 31 | 53.32 |
CC12CCOC1=CN(O2)S(N)(=O)=O | CC12CCOC1=CN(S(N)(=O)=O)O2 | false | CC(C)(C)C1CC2CCCC2(C)C1 | C1=C2OCCC2ON1 | 206.223 | 43.0882 | -0.5425 | 4 | 1 | 23 | 81.86 |
CN=CN1C(C)C(C)C2=CSC=C12 | CN=CN1c2cscc2C(C)C1C | false | CCCC1C(C)C(C)C2CCCC12 | c1scc2c1CCN2 | 194.303 | 59.091 | 2.7182 | 2 | 0 | 27 | 15.6 |
NC=CS(=O)(=O)C(=N)NC=CC=C | C=CC=CNC(=N)S(=O)(=O)C=CN | false | CCCCCC(C)C(C)(C)CCC | 201.251 | 52.4466 | 0.05517 | 4 | 3 | 24 | 96.04 | |
CC(=O)C1=CC(=O)C2=C(Cl)C=NN12 | CC(=O)C1=CC(=O)c2c(Cl)cnn21 | false | CC(C)C1CC(C)C2C(C)CCC12 | O=C1C=Cn2nccc21 | 196.593 | 46.5215 | 1.1627 | 4 | 0 | 18 | 51.96 |
O=C(NS(=O)(=O)C#C)C1=NNC=C1 | C#CS(=O)(=O)NC(=O)c1cc[nH]n1 | false | CCC(C)(C)CC(C)C1CCCC1 | c1cn[nH]c1 | 199.191 | 43.8067 | -0.94 | 4 | 2 | 18 | 91.92 |
CN(O)C1=NC(CN1)C1=CSC=N1 | CN(O)C1=NC(c2cscn2)CN1 | false | CC(C)C1CCC(C2CCCC2)C1 | C1=NC(c2cscn2)CN1 | 198.251 | 49.8422 | 0.4644 | 6 | 2 | 23 | 60.75 |
C=NN1CC(NS1(=O)=O)C=CC=O | C=NN1CC(C=CC=O)NS1(=O)=O | false | CCCCC1CC(CC)C(C)(C)C1 | O=S1(=O)NCCN1 | 203.223 | 47.3025 | -1.1243 | 4 | 1 | 22 | 78.84 |
COC1=CC2NC1C=C2S(N)(=O)=O | COC1=CC2NC1C=C2S(N)(=O)=O | true | CCC1CC2CC1CC2C(C)(C)C | C1=CC2C=CC1N2 | 202.235 | 46.9939 | -0.9569 | 4 | 2 | 23 | 81.42 |
CCC1=C2C(N3CC2(N)C3)=C(O)S1 | CCc1sc(O)c2c1C1(N)CN2C1 | false | CCC1CC(C)C2C3CC(C)(C3)C12 | c1scc2c1C1CN2C1 | 196.275 | 53.4402 | 1.0037 | 4 | 2 | 25 | 49.49 |
CC1C2=C(OC(=O)N2)C2=C1C=CS2 | CC1c2ccsc2-c2oc(=O)[nH]c21 | false | CC1CC2C(C)C3CCCC3C2C1 | O=c1[nH]c2c(o1)-c1sccc1C2 | 193.227 | 50.1587 | 2.1616 | 3 | 1 | 20 | 46 |
CC12CC11N(C3CC3C1=O)C(=S)N2 | CC12CC13C(=O)C1CC1N3C(=S)N2 | false | CC1CC2(C)CC23C(C)C2CC2C13 | O=C1C2CC2N2C(=S)NC3CC132 | 194.259 | 50.2277 | 0.0489 | 2 | 1 | 23 | 32.34 |
CN1NC=C(OS(=O)(=O)C#C)C1=O | C#CS(=O)(=O)Oc1c[nH]n(C)c1=O | false | CCC(C)(C)CC1CCC(C)C1C | O=c1cc[nH][nH]1 | 202.191 | 44.4145 | -0.9873 | 5 | 1 | 19 | 81.16 |
CC12C3NC3CCCC1OS2(=O)=O | CC12C(CCCC3NC31)OS2(=O)=O | false | CC1(C)CC2CCCC3CC3C21C | O=S1(=O)OC2CCCC3NC3C21 | 203.263 | 46.7605 | -0.002 | 4 | 1 | 26 | 65.31 |
NN1CCCOC2CCC2S1(=O)=O | NN1CCCOC2CCC2S1(=O)=O | true | CC1CCCCC2CCC2C1(C)C | O=S1(=O)NCCCOC2CCC21 | 206.267 | 47.1922 | -0.5568 | 4 | 1 | 27 | 72.63 |
CCS(=O)(=O)C1CC(CO)OC1C | CCS(=O)(=O)C1CC(CO)OC1C | true | CCC1CC(C)C(C(C)(C)CC)C1 | C1CCOC1 | 208.279 | 49.2866 | -0.0406 | 4 | 1 | 29 | 63.6 |
C1OC1C1=CC=CN1C1=CSN=C1 | c1cc(C2CO2)n(-c2cnsc2)c1 | false | C1CCC(C2CCCC2C2CC2)C1 | c1cc(C2CO2)n(-c2cnsc2)c1 | 192.243 | 50.134 | 2.0051 | 4 | 0 | 21 | 30.35 |
CNCC1(O)CC1C1=NC=C(N)S1 | CNCC1(O)CC1c1ncc(N)s1 | false | CCCC1(C)CC1C1CCC(C)C1 | c1csc(C2CC2)n1 | 199.279 | 52.7609 | 0.1631 | 5 | 3 | 26 | 71.17 |
CC1=COC2=CC(Cl)=C(C)N=C2O1 | CC1=COc2cc(Cl)c(C)nc2O1 | false | CC1CCC2CC(C)C(C)CC2C1 | C1=COc2ncccc2O1 | 197.621 | 48.997 | 2.67592 | 3 | 0 | 21 | 31.35 |
C1NCC11C2C=CC1C1=C2SN=C1 | C1=CC2c3sncc3C1C21CNC1 | false | C1CC2C(C1)C1CCC2C12CCC2 | C1=CC2c3sncc3C1C21CNC1 | 190.271 | 52.0387 | 1.4833 | 3 | 1 | 23 | 24.92 |
C=NNCCC1C=CS(=O)(=O)C1=C | C=NNCCC1C=CS(=O)(=O)C1=C | true | CCCCCC1CCC(C)(C)C1C | C=C1CC=CS1(=O)=O | 200.263 | 52.8585 | 0.6537 | 4 | 1 | 25 | 58.53 |
O=S1(=O)COC2C3OC1C1CC1C23 | O=S1(=O)COC2C3OC1C1CC1C23 | true | CC1(C)CCC2C3CC1C1CC1C23 | O=S1(=O)COC2C3OC1C1CC1C23 | 202.231 | 42.4078 | -0.2517 | 4 | 0 | 23 | 52.6 |
NC(=N)C1(OC2=CSN=C2O1)C=C | C=CC1(C(=N)N)Oc2csnc2O1 | false | CCC1(C(C)C)CC2CCCC2C1 | c1snc2c1OCO2 | 197.219 | 48.2121 | 0.73257 | 5 | 2 | 20 | 81.22 |
CNC1=C(NC=C1)C(O)S(N)(=O)=O | CNc1cc[nH]c1C(O)S(N)(=O)=O | false | CCC1CCCC1C(C)C(C)(C)C | c1cc[nH]c1 | 205.239 | 48.4064 | -0.6642 | 4 | 4 | 24 | 108.21 |
CC1OCC(=O)S(=O)(=O)C1C(C)=O | CC(=O)C1C(C)OCC(=O)S1(=O)=O | false | CC(C)C1C(C)CCC(C)C1(C)C | O=C1COCCS1(=O)=O | 206.219 | 43.8098 | -0.6959 | 5 | 0 | 23 | 77.51 |
CC1OC(=CC(C)=C1)C1=NN=NS1 | CC1=CC(C)OC(c2nnns2)=C1 | false | CC1CC(C)CC(C2CCCC2)C1 | C1=CCOC(c2nnns2)=C1 | 195.247 | 49.985 | 1.639 | 5 | 0 | 22 | 47.9 |
CNCC1=CN=NC2=C1SC(=O)N2 | CNCc1cnnc2[nH]c(=O)sc12 | false | CCCC1CCCC2CC(C)CC12 | O=c1[nH]c2nnccc2s1 | 196.235 | 50.7994 | 0.099 | 5 | 2 | 21 | 70.67 |
CC1OC2C(C)C1CC2S(C)(=O)=O | CC1OC2C(C)C1CC2S(C)(=O)=O | true | CC1CC2C(C)C1CC2C(C)(C)C | C1CC2CC1CO2 | 204.291 | 50.2378 | 0.8429 | 3 | 0 | 29 | 43.37 |
CC(C)C1=C(NCCO)SC=C1C | Cc1csc(NCCO)c1C(C)C | false | CCCCC1CCC(C)C1C(C)C | c1ccsc1 | 199.319 | 58.7205 | 2.58412 | 3 | 2 | 30 | 32.26 |
CC1C2=C(SN=N2)C(CO)NC1=O | CC1C(=O)NC(CO)c2snnc21 | false | CCC1CC(C)C(C)C2CCCC12 | O=C1Cc2nnsc2CN1 | 199.235 | 46.2935 | -0.1952 | 5 | 2 | 22 | 75.11 |
CC1C(N)C1(N)C1CN(C)S1(=O)=O | CC1C(N)C1(N)C1CN(C)S1(=O)=O | true | CC1CC(C2(C)C(C)C2C)C1(C)C | O=S1(=O)NCC1C1CC1 | 205.283 | 49.3956 | -1.6953 | 4 | 2 | 28 | 89.42 |
CC1=CC(=N)N(O)C2=C(C1)N=CS2 | CC1=CC(=N)N(O)c2scnc2C1 | false | CC1CC(C)C(C)C2CCCC2C1 | N=C1C=CCc2ncsc2N1 | 195.247 | 51.5672 | 1.81837 | 4 | 2 | 22 | 60.21 |
NC1=C(Cl)C2=C(OC(=O)C3CC23)S1 | Nc1sc2c(c1Cl)C1CC1C(=O)O2 | false | CC1CC2CC(C)C3CC3C2C1C | O=C1Oc2sccc2C2CC12 | 215.661 | 50.2244 | 2.0062 | 4 | 1 | 19 | 52.32 |
OC1C2OC2S(=O)(=O)C2CCC1O2 | O=S1(=O)C2CCC(O2)C(O)C2OC21 | false | CC1C2CCC(C2)C(C)(C)C2CC12 | O=S1(=O)C2CCC(CC3OC31)O2 | 206.219 | 41.4826 | -0.9943 | 5 | 1 | 23 | 76.13 |
CC1(CN)CN(OS1(=O)=O)C=NO | CC1(CN)CN(C=NO)OS1(=O)=O | false | CCCC1CC(C)(C)C(C)(CC)C1 | O=S1(=O)CCNO1 | 209.227 | 44.4487 | -1.3017 | 6 | 2 | 24 | 105.22 |
O=C1C2NC2C(=O)C1C1=CSC=N1 | O=C1C(c2cscn2)C(=O)C2NC12 | false | CC1C2CC2C(C)C1C1CCCC1 | O=C1C(c2cscn2)C(=O)C2NC12 | 194.215 | 45.5807 | -0.2811 | 5 | 1 | 19 | 68.97 |
CC1=CSC2=C1CC(=O)COC=C2 | Cc1csc2c1CC(=O)COC=C2 | false | CC1CCCCC2CCC(C)C2C1 | O=C1COC=Cc2sccc2C1 | 194.255 | 52.753 | 2.16902 | 3 | 0 | 23 | 26.3 |
CC(=O)C#CC1=COC=C(Cl)C1=O | CC(=O)C#Cc1cocc(Cl)c1=O | false | CC(C)CCC1CCCC(C)C1C | O=c1ccocc1 | 196.589 | 47.547 | 1.2337 | 3 | 0 | 18 | 47.28 |
CCOC=CN(O)C=NS(C)(=O)=O | CCOC=CN(O)C=NS(C)(=O)=O | true | CCCCCC(C)CCC(C)(C)C | 208.239 | 47.7273 | 0.1732 | 4 | 1 | 25 | 79.2 | |
CC(N=C1SC=NN1C(O)=O)C#C | C#CC(C)N=c1scnn1C(=O)O | false | CCC(C)CC1CCCC1C(C)C | N=c1[nH]ncs1 | 197.219 | 47.3848 | 0.3931 | 5 | 1 | 20 | 67.48 |
C(C1CCC1)N1C=NC2=C1N=CS2 | c1nc2c(ncn2CC2CCC2)s1 | false | C1CC(CC2CCC3CCCC32)C1 | c1nc2c(ncn2CC2CCC2)s1 | 193.275 | 52.746 | 2.2929 | 4 | 0 | 24 | 30.71 |
OC1=CSC2=C1CC=CC(=N)NC2 | N=C1C=CCc2c(O)csc2CN1 | false | CC1CCCC2C(C)CCC2CC1 | N=C1C=CCc2ccsc2CN1 | 194.259 | 53.3942 | 1.63287 | 3 | 3 | 23 | 56.11 |
CC(C(N)=O)C1=C(Cl)C(=N)N=CO1 | CC(C(N)=O)c1ocnc(=N)c1Cl | false | CC(C)C(C)C1CCCC(C)C1C | N=c1ccocn1 | 201.613 | 44.9771 | 0.39627 | 4 | 2 | 21 | 92.97 |
CN(CS(C)(=O)=O)C(C)(CO)C#N | CN(CS(C)(=O)=O)C(C)(C#N)CO | false | CCC(C)(CC)C(C)CC(C)(C)C | 206.267 | 48.5776 | -0.80512 | 5 | 1 | 27 | 81.4 | |
CS(=O)(=O)OC=C1C=NN=C1CO | CS(=O)(=O)OC=C1C=NN=C1CO | true | CCC1CCCC1CCC(C)(C)C | C=C1C=NN=C1 | 204.207 | 47.0246 | -0.7208 | 6 | 1 | 21 | 88.32 |
OCC1=C2C(COS2(=O)=O)=CCC1 | O=S1(=O)OCC2=CCCC(CO)=C21 | false | CCC1CCCC2CCC(C)(C)C12 | O=S1(=O)OCC2=CCCC=C21 | 202.231 | 46.3006 | 0.313 | 4 | 1 | 23 | 63.6 |
S=C1NOCCC2CNCCNN12 | S=C1NOCCC2CNCCNN12 | true | CC1CCCCC2CCCCCC12 | S=C1NOCCC2CNCCNN12 | 202.283 | 52.8021 | -1.0254 | 4 | 3 | 27 | 48.56 |
C=NNS(=O)(=O)C1CC(=O)C2NC12 | C=NNS(=O)(=O)C1CC(=O)C2NC21 | false | CCCC(C)(C)C1CC(C)C2CC21 | O=C1CCC2NC12 | 203.223 | 45.7282 | -1.7968 | 5 | 2 | 22 | 97.54 |
CN1C=C(O)C2=C1C(=NS2)[N+]([O-])=O | Cn1cc(O)c2snc([N+](=O)[O-])c21 | false | CC(C)C1CCC2C(C)CC(C)C12 | c1cc2sncc2[nH]1 | 199.191 | 46.9102 | 1.2486 | 6 | 1 | 18 | 81.19 |
CNN(C(C#C)C1CC1)C(=S)NO | C#CC(C1CC1)N(NC)C(=S)NO | false | CCC(C)C(CC)C(CC)C1CC1 | C1CC1 | 199.279 | 53.7639 | 0.0983 | 3 | 3 | 26 | 47.53 |
CC(O)C1C(C)NC2=C1C(Cl)=CS2 | CC(O)C1c2c(Cl)csc2NC1C | false | CC(C)C1C(C)CC2CCC(C)C21 | c1cc2c(s1)NCC2 | 217.721 | 56.8355 | 2.6799 | 3 | 2 | 25 | 32.26 |
CC(O)(C#C)C(C)(C)S(=O)(=O)C#N | C#CC(C)(O)C(C)(C)S(=O)(=O)C#N | false | CCC(C)(C)C(C)(C)C(C)(C)CC | 201.247 | 48.0686 | 0.04508 | 4 | 1 | 24 | 78.16 | |
CON1C2CC(C2)OC(=C)NC1=S | C=C1NC(=S)N(OC)C2CC(C2)O1 | false | CCC1C(C)CC(C)CC2CC1C2 | C=C1NC(=S)NC2CC(C2)O1 | 200.263 | 51.6167 | 0.7567 | 3 | 1 | 25 | 33.73 |
CC#CC(=O)C1=C(C)C(Cl)=C(O)O1 | CC#CC(=O)c1oc(O)c(Cl)c1C | false | CCCC(C)C1CC(C)C(C)C1C | c1ccoc1 | 198.605 | 47.9003 | 2.15302 | 3 | 1 | 20 | 50.44 |
CC1CCON2C(CNC2=S)C1N | CC1CCON2C(=S)NCC2C1N | false | CC1CCCC2C(C)CCC2C1C | S=C1NCC2CCCCON12 | 201.295 | 53.9361 | -0.1562 | 3 | 2 | 28 | 50.52 |
CON1C2CC3CC3C(C2)NC1=S | CON1C(=S)NC2CC1CC1CC12 | false | CCC1C(C)CC2CC1CC1CC21 | S=C1NC2CC3CC3C(C2)N1 | 198.291 | 52.9887 | 0.905 | 2 | 1 | 27 | 24.5 |
CC1CN2NS(=O)(=O)OC(C)C2=N1 | CC1CN2NS(=O)(=O)OC(C)C2=N1 | true | CC1CC2CC(C)(C)CC(C)C2C1 | O=S1(=O)NN2CCN=C2CO1 | 205.239 | 46.2055 | -0.7429 | 5 | 1 | 24 | 71 |
CC1=C(CCC=C1)C1=C(Cl)C=NS1 | CC1=C(c2sncc2Cl)CCC=C1 | false | CC1CCCCC1C1CCCC1C | C1=CCCC(c2ccns2)=C1 | 211.717 | 58.092 | 3.92 | 2 | 0 | 23 | 12.89 |
CN1CC(C1)N(O)C(=S)NCCN | CN1CC(N(O)C(=S)NCCN)C1 | false | CCCCC(C)C(C)C1CC(C)C1 | C1CNC1 | 204.299 | 54.5656 | -1.1752 | 4 | 3 | 29 | 64.76 |
CC#CC(C(C)O)N1SC(=O)C=N1 | CC#CC(C(C)O)n1ncc(=O)s1 | false | CCCC(C(C)C)C1CCC(C)C1 | O=c1cn[nH]s1 | 198.247 | 50.5418 | 0.25 | 5 | 1 | 23 | 55.12 |
O=COCC1=CS(=O)(=O)CC1C=O | O=COCC1=CS(=O)(=O)CC1C=O | true | CCCCC1CC(C)(C)CC1CC | O=S1(=O)C=CCC1 | 204.203 | 43.4398 | -0.7132 | 5 | 0 | 21 | 77.51 |
CCC(=O)OC1=C(O)C=C(CC)S1 | CCC(=O)Oc1sc(CC)cc1O | false | CCC(C)CC1CC(CC)CC1C | c1ccsc1 | 200.259 | 51.2878 | 2.3315 | 4 | 1 | 25 | 46.53 |
C#CC1(CC(O1)C1=NN=CS1)C#N | C#CC1(C#N)CC(c2nncs2)O1 | false | CCC1(CC)CC(C2CCCC2)C1 | c1nnc(C2CCO2)s1 | 191.215 | 45.529 | 0.89508 | 5 | 0 | 18 | 58.8 |
C=CS(=O)(=O)C1CNC(=N)OC1=O | C=CS(=O)(=O)C1CNC(=N)OC1=O | true | CCC(C)(C)C1CCC(C)CC1C | N=C1NCCC(=O)O1 | 204.207 | 44.7262 | -1.00553 | 5 | 2 | 21 | 96.32 |
CC1ON2SC3=NN=CCC3=C2O1 | CC1OC2=C3CC=NN=C3SN2O1 | false | CC1CC2CC3CCCCC3C2C1 | C1=NN=C2SN3OCOC3=C2C1 | 197.219 | 48.632 | 1.2576 | 6 | 0 | 20 | 46.42 |
CC(CC#C)CC1=NSN=C1NN | C#CCC(C)Cc1nsnc1NN | false | CCCC(C)CC1CCCC1CC | c1cnsn1 | 196.279 | 54.0371 | 1.0256 | 5 | 2 | 25 | 63.83 |
CN(N=CCN)S(=O)(=O)C(=C)C#C | C#CC(=C)S(=O)(=O)N(C)N=CCN | false | CCCCC(C)C(C)(C)C(C)CC | 201.251 | 52.2022 | -0.6606 | 4 | 1 | 24 | 75.76 | |
COC1=NC(=O)C2=C1N=C(CO)S2 | COC1=NC(=O)c2sc(CO)nc21 | false | CCC1CC2C(C)CC(CC)C2C1 | O=C1N=Cc2ncsc21 | 198.203 | 45.9133 | 0.1822 | 5 | 1 | 19 | 71.78 |
NS(=O)(=O)C(=C)C1(CC1)C(=O)C=C | C=CC(=O)C1(C(=C)S(N)(=O)=O)CC1 | false | CCC(C)C1(C(C)C(C)(C)C)CC1 | C1CC1 | 201.247 | 49.1182 | 0.3239 | 3 | 1 | 24 | 77.23 |
O=CN(CC#C)CC1CS(=O)(=O)C1 | C#CCN(C=O)CC1CS(=O)(=O)C1 | false | CCCC(CC)CC1CC(C)(C)C1 | O=S1(=O)CCC1 | 201.247 | 48.6138 | -0.8774 | 3 | 0 | 24 | 54.45 |
NC1=CC=C(S1)C1=CNC(=C1)C#N | N#Cc1cc(-c2ccc(N)s2)c[nH]1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1csc(-c2cc[nH]c2)c1 | 189.243 | 53.2331 | 2.19708 | 3 | 2 | 20 | 65.6 |
CCNCC1=NN=C(C)C(N)=C1Cl | CCNCc1nnc(C)c(N)c1Cl | false | CCCCC1CCC(C)C(C)C1C | c1ccnnc1 | 200.673 | 53.5721 | 1.13012 | 4 | 2 | 26 | 63.83 |
ON1C(=N)CC=C1C(=C)S(O)(=O)=O | C=C(C1=CCC(=N)N1O)S(=O)(=O)O | false | CC1CCC(C(C)C(C)(C)C)C1C | N=C1CC=CN1 | 204.207 | 44.7408 | 0.34397 | 4 | 3 | 21 | 101.69 |
CCC1OC(=NC)N(NC)S1(=O)=O | CCC1OC(=NC)N(NC)S1(=O)=O | true | CCC1CC(CC)C(C)(C)C1CC | N=C1NS(=O)(=O)CO1 | 207.255 | 48.3415 | -0.4953 | 5 | 1 | 26 | 71 |
CC12OCS(=O)(=O)NC3CC1C2C3 | CC12OCS(=O)(=O)NC3CC1C2C3 | true | CC1(C)CCC2(C)C3CC(CC32)C1 | O=S1(=O)COC2C3CC(CC32)N1 | 203.263 | 46.4145 | 0.0606 | 3 | 1 | 26 | 55.4 |
CON=C1SNC(OC=C(C)C)=C1 | CON=c1cc(OC=C(C)C)[nH]s1 | false | CCCC1CCC(CCC(C)C)C1 | N=c1cc[nH]s1 | 200.263 | 51.3007 | 1.8408 | 4 | 1 | 25 | 46.61 |
C1CC2=C(O1)N1OCCCN=C1S2 | C1CN=C2SC3=C(OCC3)N2OC1 | false | C1CCC2CC3CCCC3C2CC1 | C1CN=C2SC3=C(OCC3)N2OC1 | 198.247 | 49.896 | 1.3159 | 5 | 0 | 23 | 34.06 |
CC12COC11C(OCS1(=O)=O)C=C2 | CC12C=CC3OCS(=O)(=O)C31OC2 | false | CC1(C)CCC2CCC3(C)CCC213 | O=S1(=O)COC2C=CC3COC321 | 202.231 | 44.5898 | 0.0601 | 4 | 0 | 23 | 52.6 |
CC1CC2=C3SC(C)=CC3=C(N)N12 | Cc1cc2c(N)n3c(c2s1)CC3C | false | CC1CC2C(C)C3C(C)CC3C2C1 | c1cc2cn3c(c2s1)CC3 | 192.287 | 57.3794 | 2.71052 | 3 | 1 | 25 | 30.95 |
CC1=C(CN)C(N)C(=O)NS1(=O)=O | CC1=C(CN)C(N)C(=O)NS1(=O)=O | true | CCC1C(C)C(C)CC(C)(C)C1C | O=C1CC=CS(=O)(=O)N1 | 205.239 | 46.7923 | -1.994 | 5 | 3 | 24 | 115.28 |
OCCC1=CCC2COC1S2(=O)=O | O=S1(=O)C2CC=C(CCO)C1OC2 | false | CCCC1CCC2CCC1C2(C)C | O=S1(=O)C2CC=CC1OC2 | 204.247 | 46.8506 | -0.1614 | 4 | 1 | 25 | 63.6 |
O=S1(=O)COC=CCC2=NNC1C2 | O=S1(=O)COC=CCC2=NNC1C2 | true | CC1(C)CCCCCC2CCC1C2 | O=S1(=O)COC=CCC2=NNC1C2 | 202.235 | 47.6045 | -0.0319 | 5 | 1 | 23 | 67.76 |
CNN(C)S(=O)(=O)C(C)=CC(C)=C | C=C(C)C=C(C)S(=O)(=O)N(C)NC | false | CCC(C)C(C)(C)C(C)CC(C)C | 204.295 | 54.3135 | 0.8623 | 3 | 1 | 29 | 49.41 |
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