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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C2C1C(=C)CN=C1SC=NN21 | C=C1CN=C2SC=NN2C2C(C)C12 | false | CC1CCC2CCCC2C2C(C)C12 | C=C1CN=C2SC=NN2C2CC12 | 193.275 | 55.806 | 1.5388 | 4 | 0 | 24 | 27.96 |
O=C1NC(=S)N2CCC2C2(CC2)N1 | O=C1NC(=S)N2CCC2C2(CC2)N1 | true | CC1CC(C)C2CCC2C2(CC2)C1 | O=C1NC(=S)N2CCC2C2(CC2)N1 | 197.263 | 51.3414 | 0.191 | 2 | 2 | 24 | 44.37 |
CNC1=C(C2CC2)S(=O)(=O)C(C)C1 | CNC1=C(C2CC2)S(=O)(=O)C(C)C1 | true | CCC1CC(C)C(C)(C)C1C1CC1 | O=S1(=O)CCC=C1C1CC1 | 201.291 | 51.8085 | 1.0344 | 3 | 1 | 28 | 46.17 |
CCC(C)(C)C1=C(N)C=C(NC)S1 | CCC(C)(C)c1sc(NC)cc1N | false | CCC1CC(C)C(C(C)(C)CC)C1 | c1ccsc1 | 198.335 | 61.5951 | 3.0596 | 3 | 2 | 31 | 38.05 |
CC1C2C(CNC2C)N1S(N)(=O)=O | CC1NCC2C1C(C)N2S(N)(=O)=O | false | CC1CCC2C1C(C)C2C(C)(C)C | C1NCC2NCC12 | 205.283 | 49.1509 | -1.1295 | 3 | 2 | 28 | 75.43 |
NCC1=CC2=NN3SC=NC3=C2C1 | NCC1=Cc2nn3scnc3c2C1 | false | CCC1CC2CC3CCCC3C2C1 | C1=Cc2nn3scnc3c2C1 | 192.247 | 51.5994 | 0.689 | 5 | 1 | 21 | 56.21 |
NS(=O)(=O)C1C2OCCNN=CC12 | NS(=O)(=O)C1C2C=NNCCOC21 | false | CC(C)(C)C1C2CCCCCCC21 | C1=NNCCOC2CC12 | 205.239 | 46.6199 | -1.7525 | 5 | 2 | 24 | 93.78 |
NC1C=C2COS(=O)(=O)C2=C1C=C | C=CC1=C2C(=CC1N)COS2(=O)=O | false | CCC1C(C)CC2CCC(C)(C)C21 | O=S1(=O)OCC2=CCC=C21 | 199.231 | 48.1532 | 0.0538 | 4 | 1 | 22 | 69.39 |
CC1CS(=O)(=O)OC1C=NN=CN | CC1CS(=O)(=O)OC1C=NN=CN | true | CCCCCC1CC(C)(C)CC1C | O=S1(=O)CCCO1 | 205.239 | 48.9952 | -0.6761 | 5 | 1 | 24 | 94.11 |
CC1(CC2OC1S2(=O)=O)C1COC1 | CC1(C2COC2)CC2OC1S2(=O)=O | false | CC1(C)C2CC1C(C)(C1CCC1)C2 | O=S1(=O)C2CC(C3COC3)C1O2 | 204.247 | 44.6138 | 0.14 | 4 | 0 | 25 | 52.6 |
NN1C2CCC(COC=C2)S1(=O)=O | NN1C2C=COCC(CC2)S1(=O)=O | false | CC1C2CCCCC(CC2)C1(C)C | O=S1(=O)NC2C=COCC1CC2 | 204.251 | 46.8482 | -0.4332 | 4 | 1 | 25 | 72.63 |
CC=NNC1CC(N(C)C)S1(=O)=O | CC=NNC1CC(N(C)C)S1(=O)=O | true | CCCCC1CC(C(C)C)C1(C)C | O=S1(=O)CCC1 | 205.283 | 52.1015 | -0.386 | 5 | 1 | 28 | 61.77 |
CNC1=C(Cl)C=C(CCC#CC)S1 | CC#CCCc1cc(Cl)c(NC)s1 | false | CCCCCC1CC(C)C(CC)C1 | c1ccsc1 | 213.733 | 60.6467 | 3.3991 | 2 | 1 | 25 | 12.03 |
NC(=O)C12CC(CO)(CC1)S2(=O)=O | NC(=O)C12CCC(CO)(C1)S2(=O)=O | false | CCC12CCC(C(C)C)(C1)C2(C)C | O=S1(=O)C2CCC1C2 | 205.235 | 44.513 | -1.4461 | 4 | 2 | 24 | 97.46 |
CC1=C(C)C2=NSC(C=NN=C1)=N2 | CC1=C(C)c2nsc(n2)C=NN=C1 | false | CC1CCCCC2CCC(C2)C1C | C1=Cc2nsc(n2)C=NN=C1 | 192.247 | 54.263 | 1.7498 | 5 | 0 | 21 | 50.5 |
CN1C2CC2CC2=C1C(CO)=NS2 | CN1c2c(CO)nsc2CC2CC21 | false | CCC1CCC2CC3CC3C(C)C12 | c1nsc2c1NC1CC1C2 | 196.275 | 52.0388 | 1.0162 | 4 | 1 | 25 | 36.36 |
CC(N)C(C)OC1=C2COC2=CS1 | CC(N)C(C)Oc1scc2c1CO2 | false | CC(C)C(C)CC1CCC2CCC21 | c1scc2c1CO2 | 199.275 | 52.3904 | 1.755 | 4 | 1 | 26 | 44.48 |
CC(=C)CNC(=O)C(=C)NC(N)=S | C=C(C)CNC(=O)C(=C)NC(N)=S | false | CC(C)CCC(C)C(C)CC(C)C | 199.279 | 56.8848 | 0.0256 | 2 | 3 | 26 | 67.15 | |
OC1C2CC3CCC2C1NC(=S)N3 | OC1C2CC3CCC2C1NC(=S)N3 | true | CC1CC2CCC3C(C1)C(C)C3C2 | S=C1NC2CCC3C(C2)CC3N1 | 198.291 | 53.2832 | -0.0079 | 2 | 3 | 27 | 44.29 |
CCC12NCC1CC1=C(N)SC=C21 | CCC12NCC1Cc1c2csc1N | false | CCC12CCC1CC1C(C)CCC12 | c1scc2c1CC1CNC21 | 194.303 | 55.8971 | 1.7111 | 3 | 2 | 27 | 38.05 |
NS(=O)(=O)C(CC#N)C1NC1C#N | N#CCC(C1NC1C#N)S(N)(=O)=O | false | CCCC(C1CC1CC)C(C)(C)C | C1CN1 | 200.223 | 43.4499 | -1.57884 | 5 | 2 | 21 | 129.68 |
C=NOC1CCC(O1)C1=NSC=N1 | C=NOC1CCC(c2ncsn2)O1 | false | CCCC1CCC(C2CCCC2)C1 | c1nc(C2CCCO2)ns1 | 199.235 | 47.391 | 1.3479 | 6 | 0 | 22 | 56.6 |
CNC12CC(C3NC3C1=C)S2(=O)=O | C=C1C2NC2C2CC1(NC)S2(=O)=O | false | CCC12CC(C3CC3C1C)C2(C)C | C=C1C2NC2C2CC1S2(=O)=O | 200.263 | 48.9672 | -1.0006 | 4 | 2 | 25 | 68.11 |
CC(=O)OC(CC#C)C1=CSN=C1 | C#CCC(OC(C)=O)c1cnsc1 | false | CCCC(CC(C)C)C1CCCC1 | c1cnsc1 | 195.243 | 50.071 | 1.7706 | 4 | 0 | 22 | 39.19 |
CC(C)(CC#CC=O)S(=O)(=O)NO | CC(C)(CC#CC=O)S(=O)(=O)NO | true | CCCCCC(C)(C)C(C)(C)CC | 205.235 | 46.378 | -0.334 | 4 | 2 | 24 | 83.47 | |
O=S1(=O)CCN2CC2COCOC1 | O=S1(=O)CCN2CC2COCOC1 | true | CC1(C)CCCCCC2CC2CC1 | O=S1(=O)CCN2CC2COCOC1 | 207.251 | 45.9188 | -0.9528 | 5 | 0 | 26 | 55.61 |
COC(CC1=CSC(C)=N1)C(C)=C | C=C(C)C(Cc1csc(C)n1)OC | false | CCC(CC1CCC(C)C1)C(C)C | c1cscn1 | 197.303 | 56.166 | 2.58512 | 3 | 0 | 28 | 22.12 |
ON=C1NS(=O)(=O)N2C1CCC2=C | C=C1CCC2C(=NO)NS(=O)(=O)N12 | false | CCC1CC(C)(C)C2C(C)CCC12 | C=C1CCC2C(=N)NS(=O)(=O)N12 | 203.223 | 45.278 | -0.3998 | 4 | 2 | 22 | 82 |
CCC(C)N=C1N=C(N)SN1OC | CCC(C)N=c1nc(N)sn1OC | false | CCC(C)CC1CC(C)CC1CC | N=c1ncs[nH]1 | 202.283 | 52.3364 | 0.2844 | 6 | 1 | 27 | 65.43 |
CC1=C(C)C(Cl)=CC(=O)C(C=O)=C1 | Cc1cc(C=O)c(=O)cc(Cl)c1C | false | CCC1CC(C)C(C)C(C)CC1C | O=c1cccccc1 | 196.633 | 52.5835 | 2.12954 | 2 | 0 | 22 | 34.14 |
NC(=N)C1CS(=O)(=O)NOC1C=C | C=CC1ONS(=O)(=O)CC1C(=N)N | false | CCC1CCC(C)(C)CC1C(C)C | O=S1(=O)CCCON1 | 205.239 | 47.3966 | -1.04223 | 4 | 3 | 24 | 105.27 |
CCN1CC2=C(SC(S2)=NN)C1=N | CCN1Cc2sc(=NN)sc2C1=N | false | CCC1CC2CC(CC)C(C)C2C1 | N=C1NCc2sc(=N)sc21 | 214.319 | 54.8591 | 0.74487 | 5 | 2 | 23 | 65.47 |
CN(C)C1(CS(=O)(=O)C1CO)C=O | CN(C)C1(C=O)CS(=O)(=O)C1CO | false | CCC1C(C)(C)CC1(CC)C(C)C | O=S1(=O)CCC1 | 207.251 | 47.1426 | -1.725 | 5 | 1 | 26 | 74.68 |
CC(C)=COC1(C)COS(=O)(=O)C1 | CC(C)=COC1(C)COS(=O)(=O)C1 | true | CC(C)CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCO1 | 206.263 | 48.6598 | 1.0454 | 4 | 0 | 27 | 52.6 |
COC1(CS(=O)(=O)C1)C#CC=CC | CC=CC#CC1(OC)CS(=O)(=O)C1 | false | CCCCCC1(CC)CC(C)(C)C1 | O=S1(=O)CCC1 | 200.259 | 50.9838 | 0.3795 | 3 | 0 | 25 | 43.37 |
NC(C(=C)CO)C(=C)C1=CN=NS1 | C=C(CO)C(N)C(=C)c1cnns1 | false | CCC(C)C(C)C(C)C1CCCC1 | c1csnn1 | 197.263 | 53.1442 | 0.4271 | 5 | 2 | 24 | 72.03 |
COC1=CC(C)C2(CNC(=S)N2)C1 | COC1=CC(C)C2(CNC(=S)N2)C1 | true | CCC1CC(C)C2(CCC(C)C2)C1 | S=C1NCC2(CC=CC2)N1 | 198.291 | 55.3404 | 0.773 | 2 | 2 | 27 | 33.29 |
NC1(C#C)C2=C(NC=C2)OS1(=O)=O | C#CC1(N)c2cc[nH]c2OS1(=O)=O | false | CCC1(C)C2CCCC2CC1(C)C | O=S1(=O)Cc2cc[nH]c2O1 | 198.203 | 45.0389 | -0.5184 | 4 | 2 | 19 | 85.18 |
CCOC12CC3=NSN=C3C1C2N | CCOC12Cc3nsnc3C1C2N | false | CCCC12CC3CCCC3C1C2C | C1c2nsnc2C2CC12 | 197.263 | 48.6864 | 0.294 | 5 | 1 | 24 | 61.03 |
O=S1(=O)CN(OCC#N)C=NN=C1 | N#CCON1C=NN=CS(=O)(=O)C1 | false | CCCCC1CCCCC(C)(C)C1 | O=S1(=O)C=NN=CNC1 | 202.195 | 44.1748 | -0.89892 | 7 | 0 | 19 | 95.12 |
CC1N(C)C11C2CC(C1=C)S2(=O)=O | C=C1C2CC(C13C(C)N3C)S2(=O)=O | false | CC1C2CC(C2(C)C)C12C(C)C2C | C=C1C2CC(C13CN3)S2(=O)=O | 199.275 | 50.2088 | 0.1846 | 3 | 0 | 26 | 37.15 |
N=C1ONS(=O)(=O)CC2C(C=O)N12 | N=C1ONS(=O)(=O)CC2C(C=O)N12 | true | CCC1C2CC(C)(C)CCC(C)C12 | N=C1ONS(=O)(=O)CC2CN12 | 205.195 | 41.2132 | -1.96253 | 5 | 2 | 20 | 99.33 |
CC1=COC2=C(O1)SC=C2CCN | CC1=COc2c(CCN)csc2O1 | false | CCCC1CCC2CC(C)CCC12 | C1=COc2sccc2O1 | 197.259 | 52.0904 | 1.8818 | 4 | 1 | 24 | 44.48 |
CC(=O)C(CNC1=NN=CS1)C#C | C#CC(CNc1nncs1)C(C)=O | false | CCC(CCC1CCCC1)C(C)C | c1nncs1 | 195.247 | 51.4027 | 0.7884 | 5 | 1 | 22 | 54.88 |
OC1=CC(NCC(C#N)C#N)=CS1 | N#CC(C#N)CNc1csc(O)c1 | false | CCC(CC)CCC1CCC(C)C1 | c1ccsc1 | 193.231 | 49.1895 | 1.52896 | 5 | 2 | 20 | 79.84 |
NC1CCN2CC1C1=C(O)SN=C21 | NC1CCN2CC1c1c2nsc1O | false | CC1CCC2CC1C1C(C)CCC21 | c1snc2c1C1CCCN2C1 | 197.263 | 51.3252 | 0.4833 | 5 | 2 | 24 | 62.38 |
OC12CC3C4CC1C4S(=O)(=O)OC23 | O=S1(=O)OC2C3CC2(O)C2CC3C21 | false | CC1(C)CC2C3CC2(C)C2CC3C21 | O=S1(=O)OC2C3CC2C2CC3C21 | 202.231 | 42.2346 | -0.5157 | 4 | 1 | 23 | 63.6 |
C=C1C(=O)CC23CC12C=CS3(=O)=O | C=C1C(=O)CC23CC12C=CS3(=O)=O | true | CC1CC23CC2(CCC3(C)C)C1C | C=C1C(=O)CC23CC12C=CS3(=O)=O | 196.227 | 46.6048 | 0.5864 | 3 | 0 | 21 | 51.21 |
ClC1=C(NC2=C1C(OC2)C=C)C#C | C#Cc1[nH]c2c(c1Cl)C(C=C)OC2 | false | CCC1CC2CCC(CC)C2C1C | c1cc2c([nH]1)COC2 | 193.633 | 51.4647 | 2.4067 | 1 | 1 | 21 | 25.02 |
CCC1C=CC(CN)C1S(O)(=O)=O | CCC1C=CC(CN)C1S(=O)(=O)O | false | CCC1CCC(CC)C1C(C)(C)C | C1=CCCC1 | 205.279 | 50.802 | 0.4137 | 3 | 2 | 28 | 80.39 |
CC(O)C=CCC1=CN(C)C(=N)S1 | CC(O)C=CCc1cn(C)c(=N)s1 | false | CC(C)CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 198.291 | 53.6695 | 1.04557 | 4 | 2 | 27 | 49.01 |
COC1CC2=C(SC=C2Cl)C2NC12 | COC1Cc2c(Cl)csc2C2NC12 | false | CCC1CC2C(C)CCC2C2CC12 | c1cc2c(s1)C1NC1CC2 | 215.705 | 53.4947 | 1.9855 | 3 | 1 | 23 | 31.17 |
CN1C(C=C)C(=O)C1S(=O)(=O)C=C | C=CC1C(=O)C(S(=O)(=O)C=C)N1C | false | CCC1C(C)C(C(C)(C)CC)C1C | O=C1CNC1 | 201.247 | 49.6598 | -0.0601 | 4 | 0 | 24 | 54.45 |
NN1C2=CCOC2(CO)CNC1=S | NN1C(=S)NCC2(CO)OCC=C12 | false | CCC12CCCC1C(C)C(C)CC2 | S=C1NCC2OCC=C2N1 | 201.251 | 50.4789 | -1.3046 | 4 | 3 | 24 | 70.75 |
CC1CCCN2C=C(SC2=O)C#C1 | CC1C#Cc2cn(c(=O)s2)CCC1 | false | CC1CCCC2CC(CC1)CC2C | O=c1sc2cn1CCCCC#C2 | 193.271 | 53.855 | 1.6912 | 3 | 0 | 24 | 22 |
CC1=C(N=NS1)C(=O)CCC(N)=O | Cc1snnc1C(=O)CCC(N)=O | false | CC(C)CCC(C)C1CCCC1C | c1csnn1 | 199.235 | 47.4049 | 0.29472 | 5 | 1 | 22 | 85.94 |
CC1(O)C2CC3=C(C1N2)C(Cl)=CN3 | CC1(O)C2Cc3[nH]cc(Cl)c3C1N2 | false | CC1CCC2CC3CC(C12)C3(C)C | c1cc2c([nH]1)CC1CC2N1 | 198.653 | 49.7952 | 0.9881 | 2 | 3 | 24 | 48.05 |
OCCC1=CNS(=O)(=O)C2CNC12 | O=S1(=O)NC=C(CCO)C2NCC21 | false | CCCC1CCC(C)(C)C2CCC12 | O=S1(=O)NC=CC2NCC21 | 204.251 | 47.42 | -1.4739 | 4 | 3 | 25 | 78.43 |
CC(NC1=C(O)SC(O1)=NO)C=C | C=CC(C)Nc1oc(=NO)sc1O | false | CCC(C)CC1CC(CC)CC1C | N=c1occs1 | 202.235 | 48.881 | 1.323 | 6 | 3 | 23 | 77.99 |
CC=C1OC2CNC(C1O)S2(=O)=O | CC=C1OC2CNC(C1O)S2(=O)=O | true | CCC1CC2CCC(C1C)C2(C)C | C=C1CC2NCC(O1)S2(=O)=O | 205.235 | 45.3473 | -1.0485 | 5 | 2 | 24 | 75.63 |
CNC1=C(CO)N2SC(=O)NC2=C1 | CNc1cc2[nH]c(=O)sn2c1CO | false | CCC1CC2CC(C)CC2C1CC | O=c1[nH]c2cccn2s1 | 199.235 | 51.3642 | 0.2231 | 5 | 3 | 22 | 69.53 |
CCC1(OCS(=O)(=O)C1NC)C=C | C=CC1(CC)OCS(=O)(=O)C1NC | false | CCC1C(C)(C)CCC1(CC)CC | O=S1(=O)CCOC1 | 205.279 | 50.9385 | 0.2692 | 4 | 1 | 28 | 55.4 |
CC1C(C=C)C11NS(=O)(=O)NC1C | C=CC1C(C)C12NS(=O)(=O)NC2C | false | CCC1C(C)C12CC(C)(C)CC2C | O=S1(=O)NCC2(CC2)N1 | 202.279 | 50.2352 | 0.0032 | 2 | 2 | 27 | 58.2 |
NC(=S)N1C2CC3CC(C=O)C3C12 | NC(=S)N1C2CC3CC(C=O)C3C21 | false | CCC1CC2CC3C(C(C)C)C3C12 | C1CC2C1CC1NC12 | 196.275 | 51.9684 | 0.1377 | 2 | 1 | 25 | 46.1 |
NCCC#CCNC1=C(O)SN=N1 | NCCC#CCNc1nnsc1O | false | CCCCCCCC1CCCC1C | c1csnn1 | 198.251 | 51.5109 | 0.0078 | 6 | 3 | 23 | 84.06 |
CC1(C)CCOC11CS(=O)(=O)C1O | CC1(C)CCOC12CS(=O)(=O)C2O | false | CC1C(C)(C)CC12CCCC2(C)C | O=S1(=O)CC2(CCCO2)C1 | 206.263 | 46.8746 | -0.0815 | 4 | 1 | 27 | 63.6 |
N=C1NN=CCC2=CSC=C2C=C1 | N=C1C=Cc2cscc2CC=NN1 | false | CC1CCCCC2CCCC2CC1 | N=C1C=Cc2cscc2CC=NN1 | 191.259 | 56.4114 | 1.87007 | 3 | 2 | 22 | 48.24 |
CON1C(C)(C=O)C2NC2S1(=O)=O | CON1C(C)(C=O)C2NC2S1(=O)=O | true | CCC1C(C)(C)C2CC2C1(C)CC | O=S1(=O)NCC2NC21 | 206.223 | 42.9485 | -1.5513 | 5 | 1 | 23 | 85.62 |
COC1=NC2=C(S1)N(O)C(=N2)C#C | C#Cc1nc2nc(OC)sc2n1O | false | CCC1CC2CC(CC)C(C)C2C1 | c1nc2ncsc2[nH]1 | 195.203 | 47.0765 | 0.72 | 6 | 1 | 18 | 60.17 |
C=C1CCC(C1)NCC1=CSN=C1 | C=C1CCC(NCc2cnsc2)C1 | false | CC1CCC(CCC2CCCC2)C1 | C=C1CCC(NCc2cnsc2)C1 | 194.303 | 55.7327 | 2.3414 | 3 | 1 | 27 | 24.92 |
CC1(COCC11CC1N)S(N)(=O)=O | CC1(S(N)(=O)=O)COCC12CC2N | false | CC1CC12CCCC2(C)C(C)(C)C | C1CC2(CC2)CO1 | 206.267 | 47.3566 | -1.2188 | 4 | 2 | 27 | 95.41 |
CCCOC=CCC1=C(O)C=CS1 | CCCOC=CCc1sccc1O | false | CCCCCCCC1CCCC1C | c1ccsc1 | 198.287 | 55.0708 | 2.9365 | 3 | 1 | 27 | 29.46 |
CCN(C)S(=O)(=O)COC1COC1 | CCN(C)S(=O)(=O)COC1COC1 | true | CCC(C)C(C)(C)CCC1CCC1 | C1COC1 | 209.267 | 47.7828 | -0.3592 | 4 | 0 | 28 | 55.84 |
CC(C)N=C1N(O)SN=C1CC#N | CC(C)N=c1c(CC#N)nsn1O | false | CCCC1CCC(C)C1CC(C)C | N=c1cns[nH]1 | 198.251 | 47.3045 | 0.55708 | 6 | 1 | 23 | 74.2 |
CC=CC(C)(C)NC1=C(N)N=CS1 | CC=CC(C)(C)Nc1scnc1N | false | CCCC(C)(C)CC1CCCC1C | c1cscn1 | 197.307 | 59.0421 | 2.4919 | 4 | 2 | 28 | 50.94 |
N#CCC1OCC2=C(CO1)C=CS2 | N#CCC1OCc2ccsc2CO1 | false | CCCC1CCC2CCCC2CC1 | c1cc2c(s1)COCOC2 | 195.243 | 47.915 | 2.03468 | 4 | 0 | 22 | 42.25 |
CN1C2COC2C(NC1=S)C(N)=N | CN1C(=S)NC(C(=N)N)C2OCC21 | false | CC(C)C1CC(C)C(C)C2CCC12 | S=C1NCC2OCC2N1 | 200.267 | 52.7268 | -1.12173 | 3 | 3 | 25 | 74.37 |
C=C1N2C=CSC2=NNC=CC1=O | C=C1C(=O)C=CNN=C2SC=CN12 | false | CC1CCCCC2CCCC2C1C | C=C1C(=O)C=CNN=C2SC=CN12 | 193.231 | 52.4277 | 0.9771 | 5 | 1 | 20 | 44.7 |
CC1CCC2C(COS(N)(=O)=O)C12 | CC1CCC2C(COS(N)(=O)=O)C12 | true | CC1CCC2C(CCC(C)(C)C)C12 | C1CC2CC2C1 | 205.279 | 47.9272 | 0.4986 | 3 | 1 | 28 | 69.39 |
CCC(C=NO)(C#C)S(=O)(=O)C=C | C#CC(C=NO)(CC)S(=O)(=O)C=C | false | CCCC(CC)(CC)C(C)(C)CC | 201.247 | 51.2503 | 0.7867 | 4 | 1 | 24 | 66.73 | |
CC1=NN2C(=S)NC(=N)C2=C1CO | Cc1nn2c(c1CO)C(=N)NC2=S | false | CCC1C(C)CC2C(C)CC(C)C12 | N=C1NC(=S)n2nccc21 | 196.235 | 50.8472 | -0.25461 | 5 | 3 | 21 | 73.93 |
CN1CC2(O)CC11CNC2S1(=O)=O | CN1CC2(O)CC13CNC2S3(=O)=O | false | CC1CC2(C)CC13CCC2C3(C)C | O=S1(=O)C2NCC13CC2CN3 | 204.251 | 45.6383 | -1.893 | 5 | 2 | 25 | 69.64 |
CC12CCS(=O)(=O)C11CN1N=CC2 | CC12CC=NN3CC31S(=O)(=O)CC2 | false | CC1(C)CCC2(C)CCCC3CC312 | O=S1(=O)CCC2CC=NN3CC231 | 200.263 | 49.0568 | 0.2126 | 4 | 0 | 25 | 49.51 |
CC1(N)CC(O)C2=C1COS2(=O)=O | CC1(N)CC(O)C2=C1COS2(=O)=O | true | CC1CC(C)(C)C2CCC(C)(C)C12 | O=S1(=O)OCC2=C1CCC2 | 205.235 | 45.114 | -0.9175 | 5 | 2 | 24 | 89.62 |
COC=C(C(C)CCN)S(N)(=O)=O | COC=C(C(C)CCN)S(N)(=O)=O | true | CCCC(C)C(CCC)C(C)(C)C | 208.283 | 51.0346 | -0.2524 | 4 | 2 | 29 | 95.41 | |
NC(=S)NC1CC1C1=CN=CC=N1 | NC(=S)NC1CC1c1cnccn1 | false | CC(C)CC1CC1C1CCCCC1 | c1cnc(C2CC2)cn1 | 194.263 | 53.0991 | 0.1657 | 3 | 2 | 23 | 63.83 |
CC(C)(CC1CC(O)S1(=O)=O)C=O | CC(C)(C=O)CC1CC(O)S1(=O)=O | false | CCC(C)(C)CC1CC(C)C1(C)C | O=S1(=O)CCC1 | 206.263 | 47.7936 | 0.1071 | 4 | 1 | 27 | 71.44 |
CCC1(CN1)C(O)C1CNC(=S)N1 | CCC1(C(O)C2CNC(=S)N2)CN1 | false | CCC1(C(C)C2CCC(C)C2)CC1 | S=C1NCC(CC2CN2)N1 | 201.295 | 54.5559 | -1.0544 | 3 | 4 | 28 | 66.23 |
CC1N(C)C(=S)N(C(=N)C#N)C1=N | CC1C(=N)N(C(=N)C#N)C(=S)N1C | false | CCC(C)C1C(C)C(C)C(C)C1C | N=C1CNC(=S)N1 | 195.251 | 52.7284 | 0.38532 | 4 | 2 | 22 | 77.97 |
NN1CC=CC(=NOS1(=O)=O)C#C | C#CC1=NOS(=O)(=O)N(N)CC=C1 | false | CCC1CCCC(C)C(C)(C)CC1 | O=S1(=O)NCC=CC=NO1 | 201.207 | 46.3062 | -1.0175 | 5 | 1 | 20 | 84.99 |
COCC1C=CC2=C1C=C(S2)C#C | C#Cc1cc2c(s1)C=CC2COC | false | CCCC1CCC2CC(CC)CC12 | C1=Cc2sccc2C1 | 190.267 | 55.905 | 2.4862 | 2 | 0 | 23 | 9.23 |
CCC1CC2C3(CC13)OCS2(=O)=O | CCC1CC2C3(CC13)OCS2(=O)=O | true | CCC1CC2C(C)(C)CCC23CC13 | O=S1(=O)COC23CC2CCC31 | 202.275 | 47.8958 | 0.9461 | 3 | 0 | 27 | 43.37 |
CC1NC2=C(SN=N2)C1NC(C)=O | CC(=O)NC1c2snnc2NC1C | false | CC(C)CC1C(C)CC2CCCC21 | C1Cc2snnc2N1 | 198.251 | 49.5514 | 0.5293 | 5 | 2 | 23 | 66.91 |
COCCCCC1=NSN=C1C=O | COCCCCc1nsnc1C=O | false | CCCCCCC1CCCC1CC | c1cnsn1 | 200.263 | 50.1105 | 1.3197 | 5 | 0 | 25 | 52.08 |
O=CC(C=O)C1C2CN1CS2(=O)=O | O=CC(C=O)C1C2CN1CS2(=O)=O | true | CCC(CC)C1C2CC1C(C)(C)C2 | O=S1(=O)CN2CC1C2 | 203.219 | 43.6868 | -1.5609 | 5 | 0 | 22 | 71.52 |
O=COC1C2C3CCN3C1S2(=O)=O | O=COC1C2C3CCN3C1S2(=O)=O | true | CCCC1C2C3CCC3C1C2(C)C | O=S1(=O)C2CC1N1CCC21 | 203.219 | 42.5438 | -1.261 | 5 | 0 | 22 | 63.68 |
NCC1=CSC2=C1CC(N)CNC2 | NCc1csc2c1CC(N)CNC2 | false | CCC1CCC2CCCC(C)CC12 | c1cc2c(s1)CNCCC2 | 197.307 | 55.5965 | 0.1798 | 4 | 3 | 28 | 64.07 |
CNC1=C(SC=C1C=NO)C(C)C | CNc1c(C=NO)csc1C(C)C | false | CCCC1CCC(C(C)C)C1CC | c1ccsc1 | 198.291 | 57.3352 | 2.7213 | 4 | 2 | 27 | 44.62 |
COC=CS(=O)(=O)C(C)(C=O)C=O | COC=CS(=O)(=O)C(C)(C=O)C=O | true | CCCCC(C)(C)C(C)(CC)CC | 206.219 | 45.6018 | -0.3247 | 5 | 0 | 23 | 77.51 | |
CC=CCN(C=N)C=CS(O)(=O)=O | CC=CCN(C=N)C=CS(=O)(=O)O | false | CCCCC(CC)CCC(C)(C)C | 204.251 | 50.9923 | 0.83057 | 3 | 2 | 25 | 81.46 |
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