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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C=NN(C)C1(C)S(=O)(=O)C=O | CC1C=NN(C)C1(C)S(=O)(=O)C=O | true | CCC(C)(C)C1(C)C(C)CCC1C | C1=NNCC1 | 204.251 | 49.4943 | -0.1251 | 5 | 0 | 25 | 66.81 |
O=C1NC(=S)NCC=CC2CCC12 | O=C1NC(=S)NCC=CC2CCC12 | true | CC1CCCCC2CCC2C(C)C1 | O=C1NC(=S)NCC=CC2CCC12 | 196.275 | 54.0974 | 0.5731 | 2 | 2 | 25 | 41.13 |
CN1SC(C)=C(NC=N)C1=NC=O | Cc1sn(C)c(=NC=O)c1NC=N | false | CCCC1C(C)CC(C)C1CCC | N=c1ccs[nH]1 | 198.251 | 52.0604 | 0.47109 | 4 | 2 | 23 | 70.24 |
CC1=NOC2=NNS(=O)(=O)C=CC12 | CC1=NOC2=NNS(=O)(=O)C=CC12 | true | CC1CCC2CCC(C)(C)CCC12 | O=S1(=O)C=CC2C=NOC2=NN1 | 201.207 | 46.3145 | -0.2311 | 5 | 1 | 20 | 80.12 |
CC(=O)C1=C(SC=C1C=C)N=CN | C=Cc1csc(N=CN)c1C(C)=O | false | CCCC1CCC(CC)C1C(C)C | c1ccsc1 | 194.259 | 56.7539 | 2.2122 | 3 | 1 | 23 | 55.45 |
CC1=NN2C(C1)C=CC=CS2(=O)=O | CC1=NN2C(C=CC=CS2(=O)=O)C1 | false | CC1CC2CCCCC(C)(C)C2C1 | O=S1(=O)C=CC=CC2CC=NN21 | 198.247 | 50.5528 | 0.8499 | 3 | 0 | 23 | 49.74 |
CCNC(=S)NCC(C)(N)CC#C | C#CCC(C)(N)CNC(=S)NCC | false | CCCC(C)CCC(C)(C)CCC | 199.323 | 60.3198 | 0.2111 | 2 | 3 | 30 | 50.08 | |
CCC(NC1=CC(O)=CS1)C1CN1 | CCC(Nc1cc(O)cs1)C1CN1 | false | CCC(CC1CCC(C)C1)C1CC1 | c1csc(NCC2CN2)c1 | 198.291 | 55.4762 | 1.616 | 4 | 3 | 27 | 54.2 |
CC(C)(O)CNCS(=O)(=O)C1CC1 | CC(C)(O)CNCS(=O)(=O)C1CC1 | true | CC(C)(C)CCCC(C)(C)C1CC1 | C1CC1 | 207.295 | 51.1093 | -0.1184 | 4 | 2 | 30 | 66.4 |
CC1(NC1(C)S(N)(=O)=O)C(O)CN | CC1(C(O)CN)NC1(C)S(N)(=O)=O | false | CCC(C)C1(C)CC1(C)C(C)(C)C | C1CN1 | 209.271 | 48.1141 | -2.3274 | 5 | 4 | 28 | 128.35 |
N#CC1CCC2OC3=C(C=NS3)C12 | N#CC1CCC2Oc3sncc3C12 | false | CCC1CCC2CC3CCCC3C12 | c1nsc2c1C1CCCC1O2 | 192.243 | 47.608 | 1.92128 | 4 | 0 | 21 | 45.91 |
OS(=O)(=O)C1C=NN=CC1C1CO1 | O=S(=O)(O)C1C=NN=CC1C1CO1 | false | CC(C)(C)C1CCCCC1C1CC1 | C1=NN=CC(C2CO2)C1 | 204.207 | 45.5506 | -0.672 | 5 | 1 | 21 | 91.62 |
CNC(C1CN(O)C1=O)S(N)(=O)=O | CNC(C1CN(O)C1=O)S(N)(=O)=O | true | CCC(C1CC(C)C1C)C(C)(C)C | O=C1CCN1 | 209.227 | 42.9444 | -2.332 | 5 | 3 | 24 | 112.73 |
CS(=O)(=O)C1NCC(=C)COC=C1 | C=C1CNC(S(C)(=O)=O)C=COC1 | false | CC1CCCCC(C(C)(C)C)CC1 | C=C1CNCC=COC1 | 203.263 | 50.8665 | 0.0468 | 4 | 1 | 26 | 55.4 |
CCCC(=O)C1=NC(COC)=CS1 | CCCC(=O)c1nc(COC)cs1 | false | CCCC1CCC(C(C)CCC)C1 | c1cscn1 | 199.275 | 52.0655 | 2.2723 | 4 | 0 | 26 | 39.19 |
CC=CC1C2C3CN3C(=S)N2C1=O | CC=CC1C(=O)N2C(=S)N3CC3C12 | false | CCCC1C(C)C2C(C)C3CC3C12 | O=C1CC2C3CN3C(=S)N12 | 194.259 | 52.03 | 0.3722 | 2 | 0 | 23 | 23.32 |
C=C1CS(=O)(=O)ON2C1COC2=N | C=C1CS(=O)(=O)ON2C(=N)OCC12 | false | CC1CC(C)(C)CC2C(C)CCC12 | C=C1CS(=O)(=O)ON2C(=N)OCC12 | 204.207 | 43.3175 | -0.54683 | 5 | 1 | 21 | 79.69 |
CC(C)=NN1C(=O)SN2CCN=C12 | CC(C)=NN1C(=O)SN2CCN=C21 | false | CC(C)CC1C(C)CC2CCCC21 | O=C1NC2=NCCN2S1 | 198.251 | 52.617 | 1.1376 | 5 | 0 | 23 | 48.27 |
C=NN=C1OC2=C(COC=CO2)S1 | C=NN=c1oc2c(s1)COC=CO2 | false | CCCC1CC2CCCCCC2C1 | N=c1oc2c(s1)COC=CO2 | 198.203 | 46.254 | 1.2376 | 6 | 0 | 19 | 56.32 |
CC1=CC(=O)N(N)C(=S)NC11CC1 | CC1=CC(=O)N(N)C(=S)NC12CC2 | false | CC1CC(C)C2(CC2)CC(C)C1C | O=C1C=CC2(CC2)NC(=S)N1 | 197.263 | 52.4891 | 0.0557 | 3 | 2 | 24 | 58.36 |
CC1(CCN1)C(C=O)N(O)C(N)=S | CC1(C(C=O)N(O)C(N)=S)CCN1 | false | CCC(C(C)C(C)C)C1(C)CCC1 | C1CNC1 | 203.267 | 51.2876 | -0.7593 | 4 | 3 | 26 | 78.59 |
NN1C=C2CNN=C2C2=CSC=C12 | NN1C=C2CNN=C2c2cscc21 | false | CC1CC2CCCC2C2CCCC12 | C1=C2CNN=C2c2cscc2N1 | 192.247 | 53.6081 | 0.633 | 5 | 2 | 21 | 53.65 |
CC1=CC#CC2=CSN(CC1)C2=O | CC1=CC#Cc2csn(c2=O)CC1 | false | CC1CCCC2CCC(CC1)C2C | O=c1c2csn1CCC=CC#C2 | 191.255 | 53.831 | 1.6113 | 3 | 0 | 22 | 22 |
CN=C1NC2=C(O1)C1=C(O2)SC=N1 | CN=c1[nH]c2oc3scnc3c2o1 | false | CCC1CC2CC3CCCC3C2C1 | N=c1[nH]c2oc3scnc3c2o1 | 195.203 | 47.4957 | 1.4941 | 5 | 1 | 18 | 67.32 |
CCC=CC1=NN=C(S1)N=CNO | CCC=Cc1nnc(N=CNO)s1 | false | CCCCC1CCC(CCCC)C1 | c1nncs1 | 198.251 | 52.3082 | 1.5999 | 5 | 2 | 23 | 70.4 |
O=COCC1CC(C#C)S(=O)(=O)C1 | C#CC1CC(COC=O)CS1(=O)=O | false | CCCCC1CC(CC)C(C)(C)C1 | O=S1(=O)CCCC1 | 202.231 | 46.5308 | -0.4041 | 4 | 0 | 23 | 60.44 |
NC1=C(C=O)N2CC(O)CN=C2S1 | NC1=C(C=O)N2CC(O)CN=C2S1 | true | CCC1C(C)CC2CCC(C)CC21 | C1=CN2CCCN=C2S1 | 199.235 | 49.8832 | -0.9076 | 6 | 2 | 22 | 78.92 |
CC1=CC2C3=C(NC2(C)C1)N=CS3 | CC1=CC2c3scnc3NC2(C)C1 | false | CC1CC2C3CCCC3CC2(C)C1 | C1=CC2c3scnc3NC2C1 | 192.287 | 55.2567 | 2.7609 | 3 | 1 | 25 | 24.92 |
O=CC1=CNCC2=C(C1)OC(=O)S2 | O=CC1=CNCc2sc(=O)oc2C1 | false | CCC1CCCC2CC(C)CC2C1 | O=c1oc2c(s1)CNC=CC2 | 197.215 | 47.5457 | 0.4298 | 5 | 1 | 20 | 59.31 |
CC#CC(CC=O)=CC1=NSN=C1 | CC#CC(=Cc1cnsn1)CC=O | false | CCCC(CCC)CC1CCCC1 | c1cnsn1 | 192.243 | 52.017 | 1.5338 | 4 | 0 | 21 | 42.85 |
CCC1C(OC2=C(C)SN=C12)C#C | C#CC1Oc2c(nsc2C)C1CC | false | CCC1CC2C(C)CCC2C1CC | c1snc2c1OCC2 | 193.271 | 53.132 | 2.33932 | 3 | 0 | 24 | 22.12 |
NC(=S)NC1(CC#N)CCC1CO | N#CCC1(NC(N)=S)CCC1CO | false | CCCC1(CC(C)C)CCC1CC | C1CCC1 | 199.279 | 52.6919 | -0.12562 | 3 | 3 | 26 | 82.07 |
CC#CC(=C)C1(C)NC(=S)NC=C1 | C=C(C#CC)C1(C)C=CNC(=S)N1 | false | CCCC(C)C1(C)CCCC(C)C1 | S=C1NC=CCN1 | 192.287 | 59.0044 | 1.316 | 1 | 2 | 25 | 24.06 |
NC(=S)NC1=NC(C=O)C2CCN12 | NC(=S)NC1=NC(C=O)C2CCN12 | true | CCC1CC(CC(C)C)C2CCC12 | C1=NCC2CCN12 | 198.251 | 52.3191 | -1.169 | 4 | 2 | 23 | 70.72 |
CCN1OCC(C)N(C(C)C)C1=S | CCN1OCC(C)N(C(C)C)C1=S | true | CCC1CCC(C)C(C(C)C)C1C | S=C1NCCON1 | 202.323 | 57.367 | 1.6373 | 2 | 0 | 31 | 15.71 |
CC12NN(CC1C2O)S(=O)(=O)NO | CC12NN(S(=O)(=O)NO)CC1C2O | false | CCC(C)(C)C1CC2C(C)C2(C)C1 | C1NNC2CC12 | 209.227 | 41.5855 | -2.2204 | 5 | 4 | 24 | 101.9 |
COC1=NSC(=N1)C1CC(=O)N1C | COc1nsc(C2CC(=O)N2C)n1 | false | CCC1CCC(C2CC(C)C2C)C1 | O=C1CC(c2ncns2)N1 | 199.235 | 46.589 | 0.4499 | 5 | 0 | 22 | 55.32 |
OCC=C1C(=O)C2COC2S1(=O)=O | O=C1C(=CCO)S(=O)(=O)C2OCC12 | false | CCCC1C(C)C2CCC2C1(C)C | C=C1C(=O)C2COC2S1(=O)=O | 204.203 | 42.3256 | -1.1674 | 5 | 1 | 21 | 80.67 |
C=NOC12CC1NS(=O)(=O)C=CO2 | C=NOC12CC1NS(=O)(=O)C=CO2 | true | CCCC12CCCC(C)(C)CC1C2 | O=S1(=O)C=COC2CC2N1 | 204.207 | 44.0505 | -0.492 | 5 | 1 | 21 | 76.99 |
COC(=C)C1=CC=C(Cl)C=C1C#C | C#Cc1cc(Cl)ccc1C(=C)OC | false | CCC(C)C1CCC(C)CC1CC | c1ccccc1 | 192.645 | 55.43 | 2.9384 | 1 | 0 | 22 | 9.23 |
C1CC(C2=NSN=N2)C2=NOCC12 | C1CC(c2nnsn2)C2=NOCC12 | false | C1CCC(C2CCC3CCCC32)C1 | C1CC(c2nnsn2)C2=NOCC12 | 196.235 | 46.556 | 0.8129 | 6 | 0 | 21 | 60.26 |
CC(=CNO)C1=CSC(=C1)C1CC1 | CC(=CNO)c1csc(C2CC2)c1 | false | CCCC(C)C1CCC(C2CC2)C1 | c1csc(C2CC2)c1 | 195.287 | 54.8672 | 2.9651 | 3 | 2 | 26 | 32.26 |
CC1=NSC=C1C1=CN=C(O1)C=C | C=Cc1ncc(-c2csnc2C)o1 | false | CCC1CCC(C2CCCC2C)C1 | c1ncc(-c2cnsc2)o1 | 192.243 | 52.439 | 2.74952 | 4 | 0 | 21 | 38.92 |
NC1CC2C3NS(=O)(=O)C(C1)OC23 | NC1CC2C3NS(=O)(=O)C(C1)OC23 | true | CC1CC2C3CC(C1)C(C)(C)CC23 | O=S1(=O)NC2C3CCCC1OC32 | 204.251 | 45.2039 | -1.2498 | 4 | 2 | 25 | 81.42 |
NN1SC2=C(OC3C=CCC23)C1=O | Nn1sc2c(c1=O)OC1C=CCC21 | false | CC1CC2C3CCCC3CC2C1C | O=c1[nH]sc2c1OC1C=CCC21 | 196.231 | 49.6434 | 0.4281 | 5 | 1 | 21 | 57.25 |
O=C1CC23CC1OC2COS3(=O)=O | O=C1CC23CC1OC2COS3(=O)=O | true | CC1CC23CC1CC2CCC3(C)C | O=C1CC23CC1OC2COS3(=O)=O | 204.203 | 40.5048 | -0.7845 | 5 | 0 | 21 | 69.67 |
CC12CC3CC(C1)OS(=O)(=O)OC23 | CC12CC3CC(C1)C2OS(=O)(=O)O3 | false | CC1(C)CC2CC3CC(C)(C2)C3C1 | O=S1(=O)OC2CC3CC(C2)C3O1 | 204.247 | 44.1138 | 0.8352 | 4 | 0 | 25 | 52.6 |
CC1(C)ONS(=O)(=O)N(O)C1C#C | C#CC1N(O)S(=O)(=O)NOC1(C)C | false | CCC1C(C)C(C)(C)CCC1(C)C | O=S1(=O)NCCON1 | 206.223 | 43.466 | -0.7624 | 4 | 2 | 23 | 78.87 |
CC(N)(CC(O)=O)C1=C(Cl)C=NS1 | CC(N)(CC(=O)O)c1sncc1Cl | false | CC(C)CC(C)(C)C1CCCC1C | c1cnsc1 | 220.681 | 50.9162 | 1.4451 | 4 | 2 | 22 | 76.21 |
O=C1CCC(C1)=C1CNNC(=S)N1 | O=C1CCC(=C2CNNC(=S)N2)C1 | false | CC1CCCC(C2CCC(C)C2)C1 | O=C1CCC(=C2CNNC(=S)N2)C1 | 197.263 | 52.7561 | -0.0242 | 3 | 3 | 24 | 53.16 |
NC1CCOC(=C1)C1=NSNC1=O | NC1C=C(c2ns[nH]c2=O)OCC1 | false | CC1CCCC(C2CCCC2C)C1 | O=c1[nH]snc1C1=CCCCO1 | 199.235 | 49.2561 | -0.0801 | 5 | 2 | 22 | 81 |
CC1OC=C2C1ON=CN2C(N)=S | CC1OC=C2C1ON=CN2C(N)=S | true | CC(C)C1CCCC2C(C)CCC12 | C1=NOC2COC=C2N1 | 199.235 | 50.6194 | 0.1342 | 4 | 1 | 22 | 60.08 |
ClC1=C2NC=C1C#CCNC=NO2 | Clc1c2c[nH]c1ON=CNCC#C2 | false | CC1C2CCCCCCCC1CC2 | C1#Cc2c[nH]c(c2)ON=CNC1 | 195.609 | 49.8034 | 0.9449 | 3 | 2 | 19 | 49.41 |
CN1C(CCCO)C(C#N)S1(=O)=O | CN1C(CCCO)C(C#N)S1(=O)=O | true | CCCCC1C(C)C(C)(C)C1CC | O=S1(=O)CCN1 | 204.251 | 46.1916 | -0.70512 | 4 | 1 | 25 | 81.4 |
CC1C(N)CC1(C)NCS(O)(=O)=O | CC1C(N)CC1(C)NCS(=O)(=O)O | false | CC1CC(C)(CCC(C)(C)C)C1C | C1CCC1 | 208.283 | 49.7127 | -0.4529 | 4 | 3 | 29 | 92.42 |
O=C1SC=C(C#C)N1C1=CNN=C1 | C#Cc1csc(=O)n1-c1cn[nH]c1 | false | CCC1CCC(C)C1C1CCCC1 | O=c1sccn1-c1cn[nH]c1 | 191.215 | 49.9967 | 0.6034 | 4 | 1 | 18 | 50.68 |
OC1=C(NC2CC2)N2SC=CC2=N1 | Oc1nc2ccsn2c1NC1CC1 | false | CC1CC2CCCC2C1CC1CC1 | c1cc2ncc(NC3CC3)n2s1 | 195.247 | 51.3785 | 1.6757 | 5 | 2 | 22 | 49.56 |
COCC1=C(SC(=N)N1)C1CC1N | COCc1[nH]c(=N)sc1C1CC1N | false | CCCC1CC(C)CC1C1CC1C | N=c1[nH]cc(C2CC2)s1 | 199.279 | 50.5708 | 0.51667 | 4 | 3 | 26 | 74.89 |
NC1=NSC2=C1C1CCCN3C1C23 | Nc1nsc2c1C1CCCN3C2C13 | false | CC1CCC2C1C1CCCC3C1C23 | c1nsc2c1C1CCCN3C2C13 | 193.275 | 51.7364 | 1.3416 | 4 | 1 | 24 | 41.92 |
CC1(O)CCOC=CC2=NSC1=N2 | CC1(O)CCOC=Cc2nsc1n2 | false | CC1(C)CCCCCC2CCC1C2 | C1=Cc2nsc(n2)CCCO1 | 198.247 | 49.0828 | 1.1366 | 5 | 1 | 23 | 55.24 |
CC1CNC(=S)NC(=O)C(=C)C1C | C=C1C(=O)NC(=S)NCC(C)C1C | false | CC1CCC(C)C(C)C(C)C(C)C1 | C=C1CCCNC(=S)NC1=O | 198.291 | 56.2114 | 0.8191 | 2 | 2 | 27 | 41.13 |
CCS(=O)(=O)N1CCC2(CN2)CC1 | CCS(=O)(=O)N1CCC2(CC1)CN2 | false | CCC(C)(C)C1CCC2(CC1)CC2 | C1CC2(CCN1)CN2 | 204.295 | 51.0015 | -0.2261 | 3 | 1 | 29 | 59.32 |
CC(N)CCC1=C(O)C(Cl)=CN1C | CC(N)CCc1c(O)c(Cl)cn1C | false | CC(C)CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 202.685 | 54.0582 | 1.6639 | 3 | 2 | 28 | 51.18 |
C=C(C#N)C1OCC2NS(=O)(=O)C12 | C=C(C#N)C1OCC2NS(=O)(=O)C21 | false | CCC(C)C1CCC2CC(C)(C)C21 | O=S1(=O)NC2COCC21 | 200.219 | 44.1245 | -0.86482 | 4 | 1 | 21 | 79.19 |
ClC1=C2N=NN=C2OC=C1C1CC1 | Clc1c(C2CC2)coc2nnnc1-2 | false | CC1C2CCCC2CCC1C1CC1 | c1oc2nnnc-2cc1C1CC1 | 195.609 | 45.7 | 2.1002 | 4 | 0 | 19 | 51.81 |
CC(O)C1C(O)C(N)C2=CSN=C12 | CC(O)C1c2nscc2C(N)C1O | false | CC(C)C1C(C)C(C)C2CCCC21 | c1snc2c1CCC2 | 200.263 | 49.471 | -0.0182 | 5 | 3 | 25 | 79.37 |
C1CNC(C1)C1OCC2=CSN=C12 | c1snc2c1COC2C1CCCN1 | false | C1CCC(C2CCC3CCCC32)C1 | c1snc2c1COC2C1CCCN1 | 196.275 | 50.6687 | 1.4664 | 4 | 1 | 25 | 34.15 |
C=C1C2NCCOC22CC2S1(=O)=O | C=C1C2NCCOC23CC3S1(=O)=O | false | CC1C2CCCCC23CC3C1(C)C | C=C1C2NCCOC23CC3S1(=O)=O | 201.247 | 46.9385 | -0.572 | 4 | 1 | 24 | 55.4 |
CCC1N(O)C=NC2=C(C)SN=C12 | CCC1c2nsc(C)c2N=CN1O | false | CCC1C(C)CCC2C(C)CCC12 | C1=Nc2csnc2CN1 | 197.263 | 51.6605 | 2.26722 | 5 | 1 | 24 | 48.72 |
NC(=O)C=CC(C=C)S(=O)(=O)C#C | C#CS(=O)(=O)C(C=C)C=CC(N)=O | false | CCC(CCC(C)C)C(C)(C)CC | 199.231 | 50.0722 | -0.412 | 3 | 1 | 22 | 77.23 | |
O=C1CCC2=C1C1=CSN=C1C=C2 | O=C1CCc2ccc3nscc3c21 | false | CC1CCC2CCC3CCCC3C12 | O=C1CCc2ccc3nscc3c21 | 189.239 | 52.2715 | 2.4252 | 3 | 0 | 20 | 29.96 |
ClC1=CC=CN=C1C#CC(=C)C=C | C=CC(=C)C#Cc1ncccc1Cl | false | CCC(C)CCC1CCCCC1C | c1ccncc1 | 189.645 | 55.462 | 2.8287 | 1 | 0 | 21 | 12.89 |
CCC1CC2=NSC(C=O)=C2C1=C | C=C1c2c(nsc2C=O)CC1CC | false | CCC1CC2CCC(CC)C2C1C | C=C1CCc2nscc21 | 193.271 | 54.0205 | 2.5511 | 3 | 0 | 24 | 29.96 |
CCC1(CO)COC2=NSC(=O)N12 | CCC1(CO)COc2nsc(=O)n21 | false | CCC1(CC)CCC2CCC(C)C21 | O=c1snc2n1CCO2 | 202.235 | 47.2198 | -0.2052 | 6 | 1 | 23 | 64.35 |
CC1=CS(=O)(=O)N2N=CNC(=C)C12 | C=C1NC=NN2C1C(C)=CS2(=O)=O | false | CC1CCCC2C1C(C)CC2(C)C | C=C1NC=NN2C1C=CS2(=O)=O | 199.235 | 49.0715 | -0.0356 | 4 | 1 | 22 | 61.77 |
CNC(=O)C(N)CC(=C)S(O)(=O)=O | C=C(CC(N)C(=O)NC)S(=O)(=O)O | false | CCC(C)C(C)CC(C)C(C)(C)C | 208.239 | 47.3477 | -1.1487 | 4 | 3 | 25 | 109.49 | |
CN1C(=CCS1(=O)=O)C1OC1(C)C | CN1C(C2OC2(C)C)=CCS1(=O)=O | false | CC1C(C2CC2(C)C)CCC1(C)C | O=S1(=O)CC=C(C2CO2)N1 | 203.263 | 48.5848 | 0.3229 | 3 | 0 | 26 | 49.91 |
O=S1(=O)CN=C2NCC3OC23CO1 | O=S1(=O)CN=C2NCC3OC23CO1 | true | CC1(C)CCC2CCC3CC23CC1 | O=S1(=O)CN=C2NCC3OC23CO1 | 204.207 | 42.7805 | -1.5568 | 6 | 1 | 21 | 80.29 |
NC1=C2N(SC=C2C#N)N=C1CO | N#Cc1csn2nc(CO)c(N)c12 | false | CCC1CC2CCC(CC)C2C1C | c1cc2ccsn2n1 | 194.219 | 48.1192 | 0.34198 | 6 | 2 | 19 | 87.34 |
CC=C1C2OCC2C2NC1S2(=O)=O | CC=C1C2OCC2C2NC1S2(=O)=O | true | CCC1C2CCC2C2CC1C2(C)C | C=C1C2OCC2C2NC1S2(=O)=O | 201.247 | 46.6185 | -0.3685 | 4 | 1 | 24 | 55.4 |
CC(C)OCS(=O)(=O)C1=CN=NO1 | CC(C)OCS(=O)(=O)c1cnno1 | false | CC(C)CCC(C)(C)C1CCCC1 | c1conn1 | 206.223 | 42.5718 | 0.2258 | 6 | 0 | 23 | 82.29 |
CC(=O)C(CO)C=CS(=O)(=O)C#C | C#CS(=O)(=O)C=CC(CO)C(C)=O | false | CCC(CCC(C)(C)CC)C(C)C | 202.231 | 48.1496 | -0.2969 | 4 | 1 | 23 | 71.44 | |
CNNC(=S)N1OCOC1=CC=C | C=CC=C1OCON1C(=S)NNC | false | CCCC(C)C1CCCC1CCC | C=C1NOCO1 | 201.251 | 51.9494 | 0.244 | 4 | 2 | 24 | 45.76 |
CCC#CCNC(=O)S(=O)(=O)C#N | CCC#CCNC(=O)S(=O)(=O)C#N | true | CCCCCCC(C)C(C)(C)CC | 200.219 | 45.9985 | 0.00528 | 4 | 1 | 21 | 87.03 | |
NS(=O)(=O)N(CCC#C)CCC#C | C#CCCN(CCC#C)S(N)(=O)=O | false | CCCCC(CCCC)C(C)(C)C | 200.263 | 51.5802 | -0.4615 | 2 | 1 | 25 | 63.4 | |
ClC1=CSC2=C1C1OCC=CC1O2 | Clc1csc2c1C1OCC=CC1O2 | false | CC1CCC2CC3CCCCC3C12 | C1=CC2Oc3sccc3C2OC1 | 214.673 | 51.578 | 2.79 | 3 | 0 | 20 | 18.46 |
COC1(CC(C)(C1)S(C)(=O)=O)C=O | COC1(C=O)CC(C)(S(C)(=O)=O)C1 | false | CCC1(CC)CC(C)(C(C)(C)C)C1 | C1CCC1 | 206.263 | 48.2868 | 0.1676 | 4 | 0 | 27 | 60.44 |
CC1CC=CCN1NC(=S)NN=C | C=NNC(=S)NN1CC=CCC1C | false | CCCC(C)CC1CCCCC1C | C1=CCNCC1 | 198.295 | 58.3434 | 0.6315 | 3 | 2 | 27 | 39.66 |
CN(CC1CC1)C=NC1=CSN=C1 | CN(C=Nc1cnsc1)CC1CC1 | false | CC(CCC1CCCC1)CC1CC1 | C(=Nc1cnsc1)NCC1CC1 | 195.291 | 55.62 | 2.1447 | 3 | 0 | 26 | 28.49 |
C1C(NC2=NSC=C12)C1=NN=CO1 | c1nnc(C2Cc3csnc3N2)o1 | false | C1CCC(C2CC3CCCC3C2)C1 | c1nnc(C2Cc3csnc3N2)o1 | 194.219 | 46.4797 | 1.2354 | 6 | 1 | 19 | 63.84 |
CC(C#N)C1NC(=O)CCS1(=O)=O | CC(C#N)C1NC(=O)CCS1(=O)=O | true | CCC(C)C1CC(C)CCC1(C)C | O=C1CCS(=O)(=O)CN1 | 202.235 | 45.1115 | -0.59312 | 4 | 1 | 23 | 87.03 |
CC1CCC2(CN2C(N)=S)C1(C)N | CC1CCC2(CN2C(N)=S)C1(C)N | true | CC(C)C1CC12CCC(C)C2(C)C | C1CCC2(C1)CN2 | 199.323 | 57.2128 | 0.4317 | 2 | 2 | 30 | 55.05 |
CC(C=NN)S(=O)(=O)NN=CC#C | C#CC=NNS(=O)(=O)C(C)C=NN | false | CCCCCC(C)(C)C(C)CCC | 202.239 | 51.5219 | -1.1422 | 5 | 2 | 23 | 96.91 | |
CC(O)CCCN1C=C(Cl)C(C)=N1 | Cc1nn(CCCC(C)O)cc1Cl | false | CC(C)CCCC1CC(C)C(C)C1 | c1cn[nH]c1 | 202.685 | 52.8888 | 2.00592 | 3 | 1 | 28 | 38.05 |
CC1CCOC2CCS(=O)(=O)C12C | CC1CCOC2CCS(=O)(=O)C12C | true | CC1CCCC2CCC(C)(C)C12C | O=S1(=O)CCC2OCCCC21 | 204.291 | 50.3298 | 0.9886 | 3 | 0 | 29 | 43.37 |
CC(C)(C(O)C(N)=N)C1=CN=CS1 | CC(C)(c1cncs1)C(O)C(=N)N | false | CC(C)C(C)C(C)(C)C1CCCC1 | c1cscn1 | 199.279 | 53.0609 | 0.71757 | 4 | 3 | 26 | 82.99 |
OC(C=C)=C(C1CC1)C1=CSN=C1 | C=CC(O)=C(c1cnsc1)C1CC1 | false | CCC(C)C(C1CCCC1)C1CC1 | C=C(c1cnsc1)C1CC1 | 193.271 | 54.5838 | 3.0082 | 3 | 1 | 24 | 33.12 |
CC1C2CCC(N)C2N(C)S1(=O)=O | CC1C2CCC(N)C2N(C)S1(=O)=O | true | CC1CCC2C1C(C)C(C)(C)C2C | O=S1(=O)CC2CCCC2N1 | 204.295 | 50.6322 | -0.244 | 3 | 1 | 29 | 63.4 |
CS(=O)(=O)N=C1COC(NC=C)=N1 | C=CNC1=NC(=NS(C)(=O)=O)CO1 | false | CCCC1CCC(CC(C)(C)C)C1 | N=C1COC=N1 | 203.223 | 48.9985 | -0.5362 | 4 | 1 | 22 | 80.12 |
CC=C1CCN=C2SN=C(C#N)N12 | CC=C1CCN=C2SN=C(C#N)N12 | true | CCC1CCCC2CCC(CC)C12 | C=C1CCN=C2SN=CN12 | 192.247 | 53.154 | 1.53578 | 5 | 0 | 21 | 51.75 |
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